Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_ QST3.chk Default route: MaxDisk=10GB ---------------------------------------------- # opt=(calcfc,qst3) freq am1 geom=connectivity ---------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.38222 -1.41246 -1.37932 C -3.34488 -0.63016 -1.04319 C -2.96802 0.49426 -1.87353 C -3.64892 0.77596 -2.99517 C -4.80975 -0.01604 -3.46507 C -5.20557 -1.19832 -2.59252 H -4.67829 -2.27047 -0.75596 H -2.75069 -0.81283 -0.13572 H -2.10938 1.10012 -1.54852 H -3.37177 1.62831 -3.63479 H -4.58229 -0.38658 -4.50319 H -5.6899 0.67869 -3.56221 H -5.16814 -2.13847 -3.21015 H -6.27658 -1.07339 -2.26991 C -2.41451 -1.60588 -2.22383 C -1.39841 -1.94414 -1.1771 O -0.32223 -1.04235 -1.29841 C -0.61986 -0.16775 -2.36265 C -1.95221 -0.55246 -2.92776 H -3.34143 -2.17149 -2.32502 O -1.32012 -2.78355 -0.30012 O 0.2041 0.68911 -2.62098 H -2.39468 -0.01405 -3.76661 Add virtual bond connecting atoms H20 and C1 Dist= 3.02D+00. Add virtual bond connecting atoms H23 and C4 Dist= 3.16D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0746 -1.28949 0.08885 C -0.99461 -0.67302 1.45694 C -0.99355 0.67083 1.45814 C -1.07319 1.28984 0.09125 C -2.35374 0.76461 -0.57675 C -2.35418 -0.76179 -0.57884 H -1.06597 -2.40696 0.12665 H -0.94921 -1.31727 2.3395 H -0.94646 1.31333 2.3419 H -1.06372 2.40726 0.13097 H -2.41693 1.15654 -1.62319 H -3.24107 1.15201 -0.01515 H -2.41625 -1.15073 -1.62655 H -3.24242 -1.15028 -0.01954 C 0.10278 -0.77396 -0.75179 C 1.45318 -1.14289 -0.18268 O 2.20489 -0.00064 0.10854 C 1.4542 1.14237 -0.18248 C 0.10323 0.77484 -0.7509 H 0.02716 -1.18086 -1.79394 O 2.00078 -2.20992 0.03977 O 2.0032 2.2088 0.03937 H 0.02671 1.18309 -1.79242 ----------------- JHooton_endo_QST3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.14639 1.3113 0.13633 C 0.9728 0.67312 1.46338 C 0.97496 -0.67274 1.46389 C 1.15131 -1.31126 0.13783 C 2.37781 -0.76151 -0.56733 C 2.37578 0.76474 -0.56717 H 1.09137 2.41997 0.14298 H 0.84054 1.30117 2.35145 H 0.84439 -1.30043 2.35248 H 1.09631 -2.41966 0.14292 H 2.40723 -1.14611 -1.61936 H 3.29592 -1.14132 -0.0477 H 2.40599 1.14969 -1.61902 H 3.29189 1.14685 -0.04577 C -0.16284 0.75795 -0.83224 C -1.46997 1.14147 -0.19926 O -2.2043 -0.00136 0.14475 C -1.46841 -1.14301 -0.20032 C -0.1627 -0.75711 -0.83383 H -0.02557 1.22468 -1.83059 O -2.00165 2.21031 0.05288 O -1.99833 -2.21268 0.05203 H -0.02455 -1.22284 -1.83235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4827 1.342 1.5027 calculate D2E/DX2 analyti! ! R2 R(1,6) 1.5182 1.4818 1.5368 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.11 1.1011 1.1181 calculate D2E/DX2 analyti! ! R4 R(1,15) 1.72 2.15 1.5358 calculate D2E/DX2 analyti! ! R5 R(1,20) 2.2912 1.598 2.1842 calculate D2E/DX2 analyti! ! R6 R(2,3) 1.3459 1.4477 1.3439 calculate D2E/DX2 analyti! ! R7 R(2,8) 1.0957 1.1 1.0936 calculate D2E/DX2 analyti! ! R8 R(3,4) 1.4823 1.342 1.5026 calculate D2E/DX2 analyti! ! R9 R(3,9) 1.0957 1.1 1.0936 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.5178 1.4818 1.5369 calculate D2E/DX2 analyti! ! R11 R(4,10) 1.1098 1.1011 1.1182 calculate D2E/DX2 analyti! ! R12 R(4,19) 1.7256 2.1559 1.5357 calculate D2E/DX2 analyti! ! R13 R(4,23) 2.2961 1.671 2.1839 calculate D2E/DX2 analyti! ! R14 R(5,6) 1.5262 1.5218 1.5264 calculate D2E/DX2 analyti! ! R15 R(5,11) 1.1205 1.1255 1.1192 calculate D2E/DX2 analyti! ! R16 R(5,12) 1.1212 1.1255 1.1193 calculate D2E/DX2 analyti! ! R17 R(6,13) 1.1205 1.1255 1.1193 calculate D2E/DX2 analyti! ! R18 R(6,14) 1.1212 1.1255 1.1192 calculate D2E/DX2 analyti! ! R19 R(15,16) 1.5021 1.4975 1.5111 calculate D2E/DX2 analyti! ! R20 R(15,19) 1.5151 1.3487 1.5488 calculate D2E/DX2 analyti! ! R21 R(15,20) 1.1106 1.0906 1.1213 calculate D2E/DX2 analyti! ! R22 R(16,17) 1.4013 1.4093 1.3981 calculate D2E/DX2 analyti! ! R23 R(16,21) 1.2201 1.2165 1.2198 calculate D2E/DX2 analyti! ! R24 R(17,18) 1.4014 1.4093 1.3981 calculate D2E/DX2 analyti! ! R25 R(18,19) 1.5017 1.4975 1.5111 calculate D2E/DX2 analyti! ! R26 R(18,22) 1.2201 1.2165 1.2198 calculate D2E/DX2 analyti! ! R27 R(19,23) 1.1104 1.0906 1.1213 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 110.7672 123.3892 107.3987 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 114.7532 121.351 112.2599 calculate D2E/DX2 analyti! ! A3 A(2,1,15) 106.0463 56.1787 108.6522 calculate D2E/DX2 analyti! ! A4 A(2,1,20) 133.8021 85.5071 137.5229 calculate D2E/DX2 analyti! ! A5 A(6,1,7) 113.7318 115.2599 111.3637 calculate D2E/DX2 analyti! ! A6 A(6,1,15) 103.8638 101.5333 106.5735 calculate D2E/DX2 analyti! ! A7 A(6,1,20) 90.16 86.9048 91.6276 calculate D2E/DX2 analyti! ! A8 A(7,1,15) 106.6762 113.4756 110.3685 calculate D2E/DX2 analyti! ! A9 A(7,1,20) 91.0055 98.0499 94.2984 calculate D2E/DX2 analyti! ! A10 A(1,2,3) 115.5031 120.6853 114.2734 calculate D2E/DX2 analyti! ! A11 A(1,2,8) 119.5262 121.828 119.6865 calculate D2E/DX2 analyti! ! A12 A(3,2,8) 124.9646 117.4867 126.0391 calculate D2E/DX2 analyti! ! A13 A(2,3,4) 115.5065 120.6853 114.274 calculate D2E/DX2 analyti! ! A14 A(2,3,9) 124.9569 117.4866 126.0317 calculate D2E/DX2 analyti! ! A15 A(4,3,9) 119.5307 121.8281 119.6934 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 110.8379 123.389 107.3833 calculate D2E/DX2 analyti! ! A17 A(3,4,10) 114.8489 121.3511 112.2666 calculate D2E/DX2 analyti! ! A18 A(3,4,19) 105.95 56.3056 108.6684 calculate D2E/DX2 analyti! ! A19 A(3,4,23) 133.6377 84.5937 137.5427 calculate D2E/DX2 analyti! ! A20 A(5,4,10) 113.8237 115.2599 111.3476 calculate D2E/DX2 analyti! ! A21 A(5,4,19) 103.7337 107.2842 106.5781 calculate D2E/DX2 analyti! ! A22 A(5,4,23) 90.0708 100.8897 91.6069 calculate D2E/DX2 analyti! ! A23 A(10,4,19) 106.5936 107.2802 110.3726 calculate D2E/DX2 analyti! ! A24 A(10,4,23) 90.9752 84.7715 94.314 calculate D2E/DX2 analyti! ! A25 A(4,5,6) 111.1661 115.9256 110.035 calculate D2E/DX2 analyti! ! A26 A(4,5,11) 109.4559 108.0678 109.4968 calculate D2E/DX2 analyti! ! A27 A(4,5,12) 108.8848 108.0638 108.9155 calculate D2E/DX2 analyti! ! A28 A(6,5,11) 110.0823 109.0052 110.4195 calculate D2E/DX2 analyti! ! A29 A(6,5,12) 109.8638 109.0046 110.2779 calculate D2E/DX2 analyti! ! A30 A(11,5,12) 107.2986 106.3591 107.6474 calculate D2E/DX2 analyti! ! A31 A(1,6,5) 111.169 115.9256 110.0323 calculate D2E/DX2 analyti! ! A32 A(1,6,13) 109.4588 108.0658 109.4846 calculate D2E/DX2 analyti! ! A33 A(1,6,14) 108.8719 108.0656 108.9348 calculate D2E/DX2 analyti! ! A34 A(5,6,13) 110.0855 109.0064 110.4127 calculate D2E/DX2 analyti! ! A35 A(5,6,14) 109.8623 109.0034 110.2821 calculate D2E/DX2 analyti! ! A36 A(13,6,14) 107.304 106.3592 107.6458 calculate D2E/DX2 analyti! ! A37 A(1,15,16) 110.0557 111.5159 113.3895 calculate D2E/DX2 analyti! ! A38 A(1,15,19) 108.7984 116.6451 109.6075 calculate D2E/DX2 analyti! ! A39 A(1,15,20) 106.077 45.9905 109.5855 calculate D2E/DX2 analyti! ! A40 A(16,15,19) 104.8235 107.9792 104.103 calculate D2E/DX2 analyti! ! A41 A(16,15,20) 112.2762 121.6289 108.7653 calculate D2E/DX2 analyti! ! A42 A(19,15,20) 114.7905 130.392 111.311 calculate D2E/DX2 analyti! ! A43 A(15,16,17) 110.5631 108.2666 111.0672 calculate D2E/DX2 analyti! ! A44 A(15,16,21) 133.6261 134.7039 133.111 calculate D2E/DX2 analyti! ! A45 A(17,16,21) 115.8069 117.0295 115.8063 calculate D2E/DX2 analyti! ! A46 A(16,17,18) 109.1929 107.5085 109.6267 calculate D2E/DX2 analyti! ! A47 A(17,18,19) 110.555 108.2666 111.0693 calculate D2E/DX2 analyti! ! A48 A(17,18,22) 115.7977 117.0295 115.8002 calculate D2E/DX2 analyti! ! A49 A(19,18,22) 133.6437 134.7039 133.1147 calculate D2E/DX2 analyti! ! A50 A(4,19,15) 108.6997 103.1695 109.6 calculate D2E/DX2 analyti! ! A51 A(4,19,18) 110.0 123.6217 113.3927 calculate D2E/DX2 analyti! ! A52 A(4,19,23) 106.0752 49.6427 109.5723 calculate D2E/DX2 analyti! ! A53 A(15,19,18) 104.8596 107.9792 104.1052 calculate D2E/DX2 analyti! ! A54 A(15,19,23) 114.8585 130.392 111.3176 calculate D2E/DX2 analyti! ! A55 A(18,19,23) 112.3178 121.6288 108.7752 calculate D2E/DX2 analyti! ! A56 A(1,20,15) 46.1641 104.6147 41.4884 calculate D2E/DX2 analyti! ! A57 A(4,23,19) 46.2337 100.5348 41.4959 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) -52.4966 -0.0045 -57.6658 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) 128.3577 179.9983 122.0069 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 177.0512 179.9927 179.5991 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -2.0945 -0.0045 -0.7282 calculate D2E/DX2 analyti! ! D5 D(15,1,2,3) 59.5723 81.1741 57.2486 calculate D2E/DX2 analyti! ! D6 D(15,1,2,8) -119.5733 -98.8231 -123.0786 calculate D2E/DX2 analyti! ! D7 D(20,1,2,3) 59.0842 83.2962 55.0598 calculate D2E/DX2 analyti! ! D8 D(20,1,2,8) -120.0615 -96.701 -125.2674 calculate D2E/DX2 analyti! ! D9 D(2,1,6,5) 50.1939 -0.0184 55.0226 calculate D2E/DX2 analyti! ! D10 D(2,1,6,13) 172.0241 122.6287 176.5426 calculate D2E/DX2 analyti! ! D11 D(2,1,6,14) -70.9654 -122.6614 -65.9851 calculate D2E/DX2 analyti! ! D12 D(7,1,6,5) -178.8196 179.9843 178.3098 calculate D2E/DX2 analyti! ! D13 D(7,1,6,13) -56.9894 -57.3687 -60.1702 calculate D2E/DX2 analyti! ! D14 D(7,1,6,14) 60.0211 57.3413 57.3021 calculate D2E/DX2 analyti! ! D15 D(15,1,6,5) -63.2645 -56.934 -61.2691 calculate D2E/DX2 analyti! ! D16 D(15,1,6,13) 58.5657 65.7131 60.2509 calculate D2E/DX2 analyti! ! D17 D(15,1,6,14) 175.5762 -179.577 177.7232 calculate D2E/DX2 analyti! ! D18 D(20,1,6,5) -87.6508 -82.572 -86.433 calculate D2E/DX2 analyti! ! D19 D(20,1,6,13) 34.1794 40.0751 35.087 calculate D2E/DX2 analyti! ! D20 D(20,1,6,14) 151.1899 154.785 152.5593 calculate D2E/DX2 analyti! ! D21 D(2,1,15,16) 59.076 61.9256 61.3273 calculate D2E/DX2 analyti! ! D22 D(2,1,15,19) -55.2529 -62.7562 -54.5153 calculate D2E/DX2 analyti! ! D23 D(2,1,15,20) -179.2436 175.6867 -176.9434 calculate D2E/DX2 analyti! ! D24 D(6,1,15,16) 175.8841 -175.4346 176.7779 calculate D2E/DX2 analyti! ! D25 D(6,1,15,19) 61.5552 59.8836 60.9353 calculate D2E/DX2 analyti! ! D26 D(6,1,15,20) -62.4355 -61.6736 -61.4928 calculate D2E/DX2 analyti! ! D27 D(7,1,15,16) -63.674 -51.1405 -62.1631 calculate D2E/DX2 analyti! ! D28 D(7,1,15,19) -178.0029 -175.8223 -178.0056 calculate D2E/DX2 analyti! ! D29 D(7,1,15,20) 58.0065 62.6206 59.5663 calculate D2E/DX2 analyti! ! D30 D(2,1,20,15) 1.0073 -3.5934 4.2906 calculate D2E/DX2 analyti! ! D31 D(6,1,20,15) 120.6083 120.2603 122.5855 calculate D2E/DX2 analyti! ! D32 D(7,1,20,15) -125.6529 -124.6553 -125.8469 calculate D2E/DX2 analyti! ! D33 D(1,2,3,4) 0.0327 0.0107 0.0262 calculate D2E/DX2 analyti! ! D34 D(1,2,3,9) -179.072 -179.9863 179.6922 calculate D2E/DX2 analyti! ! D35 D(8,2,3,4) 179.1256 -179.992 -179.6222 calculate D2E/DX2 analyti! ! D36 D(8,2,3,9) 0.0209 0.011 0.0437 calculate D2E/DX2 analyti! ! D37 D(2,3,4,5) 52.4348 0.0081 57.6406 calculate D2E/DX2 analyti! ! D38 D(2,3,4,10) -176.8307 -179.9951 -179.6509 calculate D2E/DX2 analyti! ! D39 D(2,3,4,19) -59.4646 -89.3168 -57.2795 calculate D2E/DX2 analyti! ! D40 D(2,3,4,23) -58.9584 -99.4831 -55.0458 calculate D2E/DX2 analyti! ! D41 D(9,3,4,5) -128.4085 -179.995 -122.0484 calculate D2E/DX2 analyti! ! D42 D(9,3,4,10) 2.326 0.0017 0.6601 calculate D2E/DX2 analyti! ! D43 D(9,3,4,19) 119.6921 90.6801 123.0315 calculate D2E/DX2 analyti! ! D44 D(9,3,4,23) 120.1983 80.5137 125.2652 calculate D2E/DX2 analyti! ! D45 D(3,4,5,6) -50.0653 -0.0304 -55.0943 calculate D2E/DX2 analyti! ! D46 D(3,4,5,11) -171.8876 -122.6775 -176.6323 calculate D2E/DX2 analyti! ! D47 D(3,4,5,12) 71.1026 122.6127 65.8977 calculate D2E/DX2 analyti! ! D48 D(10,4,5,6) 178.6668 179.9727 -178.3692 calculate D2E/DX2 analyti! ! D49 D(10,4,5,11) 56.8445 57.3256 60.0928 calculate D2E/DX2 analyti! ! D50 D(10,4,5,12) -60.1653 -57.3843 -57.3772 calculate D2E/DX2 analyti! ! D51 D(19,4,5,6) 63.2449 60.5792 61.211 calculate D2E/DX2 analyti! ! D52 D(19,4,5,11) -58.5775 -62.0679 -60.327 calculate D2E/DX2 analyti! ! D53 D(19,4,5,12) -175.5872 -176.7777 -177.797 calculate D2E/DX2 analyti! ! D54 D(23,4,5,6) 87.5696 90.6508 86.3659 calculate D2E/DX2 analyti! ! D55 D(23,4,5,11) -34.2528 -31.9963 -35.1721 calculate D2E/DX2 analyti! ! D56 D(23,4,5,12) -151.2625 -146.7061 -152.642 calculate D2E/DX2 analyti! ! D57 D(3,4,19,15) 55.1971 68.275 54.4595 calculate D2E/DX2 analyti! ! D58 D(3,4,19,18) -59.0903 -54.1559 -61.3829 calculate D2E/DX2 analyti! ! D59 D(3,4,19,23) 179.2116 -159.3081 176.8824 calculate D2E/DX2 analyti! ! D60 D(5,4,19,15) -61.592 -50.7533 -60.9835 calculate D2E/DX2 analyti! ! D61 D(5,4,19,18) -175.8793 -173.1842 -176.8259 calculate D2E/DX2 analyti! ! D62 D(5,4,19,23) 62.4226 81.6636 61.4394 calculate D2E/DX2 analyti! ! D63 D(10,4,19,15) 177.9632 -175.1438 177.9718 calculate D2E/DX2 analyti! ! D64 D(10,4,19,18) 63.6758 62.4253 62.1294 calculate D2E/DX2 analyti! ! D65 D(10,4,19,23) -58.0223 -42.7269 -59.6053 calculate D2E/DX2 analyti! ! D66 D(3,4,23,19) -1.0474 17.1754 -4.3775 calculate D2E/DX2 analyti! ! D67 D(5,4,23,19) -120.5659 -105.8294 -122.634 calculate D2E/DX2 analyti! ! D68 D(10,4,23,19) 125.6054 139.4142 125.8157 calculate D2E/DX2 analyti! ! D69 D(4,5,6,1) -0.0909 0.0338 0.0523 calculate D2E/DX2 analyti! ! D70 D(4,5,6,13) -121.5556 -122.1162 -120.9124 calculate D2E/DX2 analyti! ! D71 D(4,5,6,14) 120.486 122.1813 120.2484 calculate D2E/DX2 analyti! ! D72 D(11,5,6,1) 121.366 122.1856 121.0384 calculate D2E/DX2 analyti! ! D73 D(11,5,6,13) -0.0987 0.0355 0.0736 calculate D2E/DX2 analyti! ! D74 D(11,5,6,14) -118.0571 -115.667 -118.7655 calculate D2E/DX2 analyti! ! D75 D(12,5,6,1) -120.6831 -122.1121 -120.1189 calculate D2E/DX2 analyti! ! D76 D(12,5,6,13) 117.8522 115.7378 118.9163 calculate D2E/DX2 analyti! ! D77 D(12,5,6,14) -0.1063 0.0353 0.0772 calculate D2E/DX2 analyti! ! D78 D(1,15,16,17) -117.2402 -129.3522 -120.1149 calculate D2E/DX2 analyti! ! D79 D(1,15,16,21) 63.5273 50.5458 61.4144 calculate D2E/DX2 analyti! ! D80 D(19,15,16,17) -0.4023 0.0482 -1.06 calculate D2E/DX2 analyti! ! D81 D(19,15,16,21) -179.6348 179.9462 -179.5308 calculate D2E/DX2 analyti! ! D82 D(20,15,16,17) 124.8466 -179.9845 117.6985 calculate D2E/DX2 analyti! ! D83 D(20,15,16,21) -54.3858 -0.0865 -60.7722 calculate D2E/DX2 analyti! ! D84 D(1,15,19,4) 0.0222 -5.959 0.0447 calculate D2E/DX2 analyti! ! D85 D(1,15,19,18) 117.6276 126.4012 121.6476 calculate D2E/DX2 analyti! ! D86 D(1,15,19,23) -118.5979 -53.5745 -121.3328 calculate D2E/DX2 analyti! ! D87 D(16,15,19,4) -117.6761 -132.4166 -121.5569 calculate D2E/DX2 analyti! ! D88 D(16,15,19,18) -0.0706 -0.0564 0.046 calculate D2E/DX2 analyti! ! D89 D(16,15,19,23) 123.7039 179.9679 117.0656 calculate D2E/DX2 analyti! ! D90 D(20,15,19,4) 118.6713 47.6199 121.4396 calculate D2E/DX2 analyti! ! D91 D(20,15,19,18) -123.7233 179.9802 -116.9575 calculate D2E/DX2 analyti! ! D92 D(20,15,19,23) 0.0512 0.0044 0.0621 calculate D2E/DX2 analyti! ! D93 D(16,15,20,1) 120.2474 90.2252 124.4646 calculate D2E/DX2 analyti! ! D94 D(19,15,20,1) -120.1658 -89.8156 -121.4077 calculate D2E/DX2 analyti! ! D95 D(15,16,17,18) 0.7488 -0.0179 1.7331 calculate D2E/DX2 analyti! ! D96 D(21,16,17,18) -179.8684 -179.9365 -179.5069 calculate D2E/DX2 analyti! ! D97 D(16,17,18,19) -0.7971 -0.0157 -1.7008 calculate D2E/DX2 analyti! ! D98 D(16,17,18,22) 179.8046 -179.9018 179.5534 calculate D2E/DX2 analyti! ! D99 D(17,18,19,4) 117.2395 120.2744 120.0289 calculate D2E/DX2 analyti! ! D100 D(17,18,19,15) 0.5241 0.0469 0.98 calculate D2E/DX2 analyti! ! D101 D(17,18,19,23) -124.86 -179.9748 -117.7921 calculate D2E/DX2 analyti! ! D102 D(22,18,19,4) -63.509 -59.8683 -61.518 calculate D2E/DX2 analyti! ! D103 D(22,18,19,15) 179.7756 179.9042 179.4331 calculate D2E/DX2 analyti! ! D104 D(22,18,19,23) 54.3915 -0.1176 60.661 calculate D2E/DX2 analyti! ! D105 D(15,19,23,4) 120.0816 70.7034 121.3936 calculate D2E/DX2 analyti! ! D106 D(18,19,23,4) -120.202 -109.2695 -124.4665 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146385 1.311302 0.136333 2 6 0 0.972797 0.673124 1.463378 3 6 0 0.974961 -0.672738 1.463886 4 6 0 1.151307 -1.311258 0.137825 5 6 0 2.377814 -0.761506 -0.567331 6 6 0 2.375784 0.764741 -0.567171 7 1 0 1.091367 2.419965 0.142982 8 1 0 0.840543 1.301172 2.351447 9 1 0 0.844387 -1.300431 2.352484 10 1 0 1.096312 -2.419655 0.142916 11 1 0 2.407228 -1.146107 -1.619358 12 1 0 3.295916 -1.141322 -0.047700 13 1 0 2.405985 1.149691 -1.619019 14 1 0 3.291894 1.146850 -0.045767 15 6 0 -0.162840 0.757949 -0.832237 16 6 0 -1.469965 1.141468 -0.199255 17 8 0 -2.204304 -0.001359 0.144750 18 6 0 -1.468408 -1.143005 -0.200320 19 6 0 -0.162701 -0.757105 -0.833829 20 1 0 -0.025568 1.224680 -1.830594 21 8 0 -2.001654 2.210308 0.052883 22 8 0 -1.998333 -2.212679 0.052028 23 1 0 -0.024547 -1.222840 -1.832345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482718 0.000000 3 C 2.393365 1.345864 0.000000 4 C 2.622565 2.393058 1.482310 0.000000 5 C 2.511592 2.855874 2.470166 1.517825 0.000000 6 C 1.518245 2.469797 2.855494 2.511202 1.526248 7 H 1.110047 2.192934 3.364989 3.731708 3.504461 8 H 2.236151 1.095720 2.168445 3.438239 3.890644 9 H 3.438557 2.168391 1.095744 2.235851 3.341730 10 H 3.731299 3.365139 2.193492 1.109772 2.212726 11 H 3.272772 3.856223 3.432471 2.166173 1.120511 12 H 3.266453 3.312469 2.809145 2.159316 1.121244 13 H 2.166557 3.432538 3.856602 3.273681 2.181631 14 H 2.159494 2.807160 3.310307 3.264677 2.179310 15 C 1.719999 2.562560 2.934900 2.636213 2.972178 16 C 2.643246 2.991786 3.469156 3.605628 4.308386 17 O 3.598648 3.505378 3.506935 3.602223 4.699009 18 C 3.601958 3.467809 2.993457 2.646801 3.882481 19 C 2.633102 2.934633 2.565324 1.725634 2.554458 20 H 2.291240 3.485857 3.931266 3.419165 3.364077 21 O 3.274954 3.633151 4.377570 4.727558 5.328798 22 O 4.723854 4.375772 3.633901 3.277217 4.651900 23 H 3.415941 3.930797 3.488089 2.296088 2.753984 6 7 8 9 10 6 C 0.000000 7 H 2.212196 0.000000 8 H 3.341116 2.488359 0.000000 9 H 3.890308 4.334079 2.601606 0.000000 10 H 3.504519 4.839623 4.334464 2.489642 0.000000 11 H 2.181611 4.189773 4.920464 4.271044 2.538904 12 H 2.179351 4.192751 4.213139 3.434559 2.551221 13 H 1.120483 2.538989 4.270615 4.920825 4.190452 14 H 1.121217 2.549268 3.432138 4.210829 4.192391 15 C 2.552434 2.299214 3.381969 3.923504 3.554371 16 C 3.881632 2.883072 3.445291 4.222614 4.402778 17 O 4.697973 4.089531 3.979597 3.981984 4.091726 18 C 4.307190 4.400575 4.220992 3.448277 2.885383 19 C 2.971705 3.552551 3.922880 3.385561 2.302871 20 H 2.752140 2.563445 4.271471 4.962978 4.293546 21 O 4.651462 3.101428 3.766697 5.070838 5.571540 22 O 5.327414 5.569193 5.068895 3.768999 3.102890 23 H 3.363441 4.291528 4.962170 4.274794 2.567167 11 12 13 14 15 11 H 0.000000 12 H 1.805519 0.000000 13 H 2.295798 2.917149 0.000000 14 H 2.918300 2.288176 1.805537 0.000000 15 C 3.293970 4.023148 2.715023 3.564403 0.000000 16 C 4.720415 5.286560 4.127806 4.764335 1.502108 17 O 5.068407 5.620407 5.068586 5.618084 2.387180 18 C 4.127255 4.766768 4.720178 5.284676 2.391120 19 C 2.715311 3.567584 3.294016 4.022476 1.515055 20 H 3.403491 4.450723 2.441892 3.767920 1.110585 21 O 5.787932 6.269592 4.831920 5.400215 2.504800 22 O 4.831157 5.402483 5.787568 6.267575 3.602165 23 H 2.442290 3.770554 3.403219 4.450401 2.223256 16 17 18 19 20 16 C 0.000000 17 O 1.401302 0.000000 18 C 2.284474 1.401418 0.000000 19 C 2.390858 2.386820 1.501707 0.000000 20 H 2.180476 3.186228 3.216444 2.222570 0.000000 21 O 1.220117 2.222831 3.404875 3.601881 2.902389 22 O 3.404793 2.222826 1.220124 2.504592 4.387654 23 H 3.216546 3.186261 2.180508 1.110419 2.447521 21 22 23 21 O 0.000000 22 O 4.422988 0.000000 23 H 4.387430 2.902839 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 -1.146385 -1.311302 0.136333 2 6 0 -0.972797 -0.673124 1.463378 3 6 0 -0.974961 0.672738 1.463886 4 6 0 -1.151307 1.311258 0.137825 5 6 0 -2.377814 0.761506 -0.567331 6 6 0 -2.375784 -0.764741 -0.567171 7 1 0 -1.091367 -2.419965 0.142982 8 1 0 -0.840543 -1.301172 2.351447 9 1 0 -0.844387 1.300431 2.352484 10 1 0 -1.096312 2.419655 0.142916 11 1 0 -2.407228 1.146107 -1.619358 12 1 0 -3.295916 1.141322 -0.047700 13 1 0 -2.405985 -1.149691 -1.619019 14 1 0 -3.291894 -1.146850 -0.045767 15 6 0 0.162840 -0.757949 -0.832237 16 6 0 1.469965 -1.141468 -0.199255 17 8 0 2.204304 0.001359 0.144750 18 6 0 1.468408 1.143005 -0.200320 19 6 0 0.162701 0.757105 -0.833829 20 1 0 0.025568 -1.224680 -1.830594 21 8 0 2.001654 -2.210308 0.052883 22 8 0 1.998333 2.212679 0.052028 23 1 0 0.024547 1.222840 -1.832345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893030 0.8637636 0.6517127 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5436912867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.132569399991 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.56D-03 Max=2.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.79D-04 Max=4.86D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.49D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.77D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.82D-06 Max=2.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.79D-08 Max=6.98D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 4 RMS=1.13D-08 Max=9.50D-08 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=1.80D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56743 -1.47121 -1.44715 -1.36896 -1.21520 Alpha occ. eigenvalues -- -1.18554 -1.18542 -0.97610 -0.88845 -0.86039 Alpha occ. eigenvalues -- -0.84739 -0.80053 -0.68498 -0.67154 -0.66112 Alpha occ. eigenvalues -- -0.64815 -0.62883 -0.60093 -0.58230 -0.56021 Alpha occ. eigenvalues -- -0.55823 -0.54448 -0.53395 -0.52240 -0.51434 Alpha occ. eigenvalues -- -0.49806 -0.47545 -0.45676 -0.45509 -0.44502 Alpha occ. eigenvalues -- -0.42919 -0.42541 -0.40959 -0.38517 Alpha virt. eigenvalues -- 0.00699 0.01752 0.03117 0.06226 0.07516 Alpha virt. eigenvalues -- 0.08237 0.10129 0.10192 0.10907 0.11568 Alpha virt. eigenvalues -- 0.12053 0.12294 0.12898 0.12980 0.13340 Alpha virt. eigenvalues -- 0.13998 0.14536 0.14799 0.15423 0.15625 Alpha virt. eigenvalues -- 0.15807 0.16160 0.16597 0.18163 0.19224 Alpha virt. eigenvalues -- 0.19434 0.22473 0.22878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046508 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164248 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164473 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045704 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155387 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155324 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875311 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849432 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849432 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875167 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903239 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.911270 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.903274 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.165179 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.690129 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.250480 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.689980 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.166500 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.855395 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258534 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258549 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.855248 Mulliken charges: 1 1 C -0.046508 2 C -0.164248 3 C -0.164473 4 C -0.045704 5 C -0.155387 6 C -0.155324 7 H 0.124689 8 H 0.150568 9 H 0.150568 10 H 0.124833 11 H 0.088764 12 H 0.096761 13 H 0.088730 14 H 0.096726 15 C -0.165179 16 C 0.309871 17 O -0.250480 18 C 0.310020 19 C -0.166500 20 H 0.144605 21 O -0.258534 22 O -0.258549 23 H 0.144752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078181 2 C -0.013681 3 C -0.013905 4 C 0.079130 5 C 0.030138 6 C 0.030132 15 C -0.020575 16 C 0.309871 17 O -0.250480 18 C 0.310020 19 C -0.021749 21 O -0.258534 22 O -0.258549 APT charges: 1 1 C -0.046508 2 C -0.164248 3 C -0.164473 4 C -0.045704 5 C -0.155387 6 C -0.155324 7 H 0.124689 8 H 0.150568 9 H 0.150568 10 H 0.124833 11 H 0.088764 12 H 0.096761 13 H 0.088730 14 H 0.096726 15 C -0.165179 16 C 0.309871 17 O -0.250480 18 C 0.310020 19 C -0.166500 20 H 0.144605 21 O -0.258534 22 O -0.258549 23 H 0.144752 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078181 2 C -0.013681 3 C -0.013905 4 C 0.079130 5 C 0.030138 6 C 0.030132 15 C -0.020575 16 C 0.309871 17 O -0.250480 18 C 0.310020 19 C -0.021749 21 O -0.258534 22 O -0.258549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5372 Y= -0.0029 Z= -1.7937 Tot= 5.8204 N-N= 4.705436912867D+02 E-N=-8.431166097233D+02 KE=-4.722589335820D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 54.210 -0.070 94.735 2.851 0.015 47.945 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046694663 -0.019769103 -0.034502367 2 6 -0.000002710 0.000016764 0.000021476 3 6 0.000012643 -0.000015580 0.000018416 4 6 -0.047241301 0.019906430 -0.034938414 5 6 0.000001641 -0.000005848 0.000008102 6 6 -0.000003706 0.000010124 0.000020401 7 1 0.000006502 0.000013680 -0.000004450 8 1 -0.000002207 -0.000014620 0.000002451 9 1 0.000004511 0.000012715 0.000002696 10 1 0.000010296 -0.000013646 0.000003334 11 1 0.000006155 -0.000005813 -0.000008573 12 1 -0.000009202 0.000006416 -0.000017551 13 1 0.000000183 0.000001748 -0.000008893 14 1 -0.000007446 -0.000002890 -0.000019464 15 6 0.046731200 0.019743894 0.034572476 16 6 -0.000000753 -0.000004270 -0.000001948 17 8 0.000009769 0.000005199 -0.000020301 18 6 0.000010540 0.000008265 0.000019724 19 6 0.047133858 -0.019903849 0.034901139 20 1 -0.000043529 0.000007657 -0.000082115 21 8 0.000005633 0.000002150 0.000004378 22 8 -0.000000736 -0.000000967 -0.000009160 23 1 0.000073322 0.000001545 0.000038641 ------------------------------------------------------------------- Cartesian Forces: Max 0.047241301 RMS 0.014849525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040530115 RMS 0.005120632 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00150 0.00341 0.00826 0.00868 0.01197 Eigenvalues --- 0.01276 0.01514 0.01613 0.01640 0.01701 Eigenvalues --- 0.02066 0.02203 0.02505 0.02982 0.03170 Eigenvalues --- 0.03265 0.03326 0.03333 0.03411 0.03530 Eigenvalues --- 0.03664 0.03870 0.04469 0.04628 0.05081 Eigenvalues --- 0.05364 0.06445 0.06506 0.06987 0.07089 Eigenvalues --- 0.09285 0.09769 0.10552 0.10564 0.10814 Eigenvalues --- 0.13526 0.14760 0.16627 0.16683 0.21241 Eigenvalues --- 0.25517 0.25965 0.30280 0.30662 0.32148 Eigenvalues --- 0.32226 0.32934 0.33008 0.33985 0.34385 Eigenvalues --- 0.35583 0.35883 0.37654 0.37709 0.39335 Eigenvalues --- 0.39669 0.40862 0.41031 0.50364 0.56710 Eigenvalues --- 0.68516 1.18468 1.193261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D77 D74 D76 D73 D71 1 0.19573 0.19215 0.19158 0.18799 0.17641 D75 D70 D72 D69 D20 1 0.17576 0.17226 0.17218 0.15644 -0.13807 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04813 -0.04813 -0.04919 0.01701 2 R2 0.04001 -0.04001 -0.00013 0.00341 3 R3 0.01680 -0.01680 0.00276 0.00826 4 R4 -0.39266 0.39266 -0.00007 0.00868 5 R5 -0.18757 0.18757 -0.00012 0.01197 6 R6 -0.00689 0.00689 -0.00574 0.01276 7 R7 -0.00442 0.00442 -0.00267 0.01514 8 R8 0.04825 -0.04825 0.00031 0.01613 9 R9 -0.00445 0.00445 -0.00259 0.01640 10 R10 0.04000 -0.04000 -0.00031 0.00150 11 R11 0.01739 -0.01739 0.00008 0.02066 12 R12 -0.40482 0.40482 -0.00007 0.02203 13 R13 -0.20045 0.20045 -0.00382 0.02505 14 R14 0.00139 -0.00139 -0.00004 0.02982 15 R15 -0.00286 0.00286 0.00093 0.03170 16 R16 -0.00414 0.00414 0.00000 0.03265 17 R17 -0.00264 0.00264 0.00129 0.03326 18 R18 -0.00418 0.00418 0.00018 0.03333 19 R19 0.01843 -0.01843 0.00118 0.03411 20 R20 0.07272 -0.07272 -0.00040 0.03530 21 R21 0.02744 -0.02744 0.00581 0.03664 22 R22 -0.00642 0.00642 -0.00017 0.03870 23 R23 -0.00048 0.00048 -0.00424 0.04469 24 R24 -0.00664 0.00664 0.00008 0.04628 25 R25 0.01894 -0.01894 0.00149 0.05081 26 R26 -0.00050 0.00050 0.00000 0.05364 27 R27 0.02695 -0.02695 0.00003 0.06445 28 A1 -0.07114 0.07114 0.00602 0.06506 29 A2 -0.04594 0.04594 0.00104 0.06987 30 A3 0.07247 -0.07247 0.00000 0.07089 31 A4 0.08766 -0.08766 -0.01443 0.09285 32 A5 -0.04121 0.04121 -0.01111 0.09769 33 A6 0.05041 -0.05041 0.00252 0.10552 34 A7 0.03063 -0.03063 0.00048 0.10564 35 A8 0.06385 -0.06385 -0.00008 0.10814 36 A9 0.05930 -0.05930 0.00002 0.13526 37 A10 -0.02574 0.02574 -0.00004 0.14760 38 A11 0.00237 -0.00237 -0.00011 0.16627 39 A12 0.02369 -0.02369 0.00459 0.16683 40 A13 -0.02632 0.02632 -0.00200 0.21241 41 A14 0.02394 -0.02394 0.00025 0.25517 42 A15 0.00268 -0.00268 0.00901 0.25965 43 A16 -0.07149 0.07149 0.00106 0.30280 44 A17 -0.04842 0.04842 -0.00002 0.30662 45 A18 0.07400 -0.07400 0.00000 0.32148 46 A19 0.09063 -0.09063 -0.00024 0.32226 47 A20 -0.04243 0.04243 0.00126 0.32934 48 A21 0.05031 -0.05031 0.00000 0.33008 49 A22 0.02739 -0.02739 -0.00003 0.33985 50 A23 0.06816 -0.06816 0.00002 0.34385 51 A24 0.06476 -0.06476 0.00003 0.35583 52 A25 -0.02430 0.02430 0.00137 0.35883 53 A26 0.00171 -0.00171 0.00050 0.37654 54 A27 0.00119 -0.00119 -0.00008 0.37709 55 A28 0.00769 -0.00769 -0.00191 0.39335 56 A29 0.00800 -0.00800 -0.00003 0.39669 57 A30 0.00677 -0.00677 -0.00033 0.40862 58 A31 -0.02329 0.02329 0.00000 0.41031 59 A32 0.00102 -0.00102 -0.00399 0.50364 60 A33 0.00154 -0.00154 0.00054 0.56710 61 A34 0.00707 -0.00707 -0.00250 0.68516 62 A35 0.00786 -0.00786 0.00000 1.18468 63 A36 0.00683 -0.00683 0.00011 1.19326 64 A37 0.06137 -0.06137 0.000001000.00000 65 A38 0.01010 -0.01010 0.000001000.00000 66 A39 0.09307 -0.09307 0.000001000.00000 67 A40 -0.01434 0.01434 0.000001000.00000 68 A41 -0.07187 0.07187 0.000001000.00000 69 A42 -0.07326 0.07326 0.000001000.00000 70 A43 0.00994 -0.00994 0.000001000.00000 71 A44 -0.00982 0.00982 0.000001000.00000 72 A45 -0.00026 0.00026 0.000001000.00000 73 A46 0.00880 -0.00880 0.000001000.00000 74 A47 0.00995 -0.00995 0.000001000.00000 75 A48 -0.00012 0.00012 0.000001000.00000 76 A49 -0.00998 0.00998 0.000001000.00000 77 A50 0.01798 -0.01798 0.000001000.00000 78 A51 0.05733 -0.05733 0.000001000.00000 79 A52 0.09197 -0.09197 0.000001000.00000 80 A53 -0.01462 0.01462 0.000001000.00000 81 A54 -0.07727 0.07727 0.000001000.00000 82 A55 -0.06984 0.06984 0.000001000.00000 83 A56 -0.10863 0.10863 0.000001000.00000 84 A57 -0.10904 0.10904 0.000001000.00000 85 D1 -0.11828 0.11828 0.000001000.00000 86 D2 -0.14023 0.14023 0.000001000.00000 87 D3 0.04717 -0.04717 0.000001000.00000 88 D4 0.02522 -0.02522 0.000001000.00000 89 D5 -0.05442 0.05442 0.000001000.00000 90 D6 -0.07637 0.07637 0.000001000.00000 91 D7 -0.08452 0.08452 0.000001000.00000 92 D8 -0.10647 0.10647 0.000001000.00000 93 D9 0.11116 -0.11116 0.000001000.00000 94 D10 0.10545 -0.10545 0.000001000.00000 95 D11 0.11511 -0.11511 0.000001000.00000 96 D12 -0.05473 0.05473 0.000001000.00000 97 D13 -0.06044 0.06044 0.000001000.00000 98 D14 -0.05078 0.05078 0.000001000.00000 99 D15 0.03214 -0.03214 0.000001000.00000 100 D16 0.02643 -0.02643 0.000001000.00000 101 D17 0.03609 -0.03609 0.000001000.00000 102 D18 0.02304 -0.02304 0.000001000.00000 103 D19 0.01734 -0.01734 0.000001000.00000 104 D20 0.02700 -0.02700 0.000001000.00000 105 D21 0.04064 -0.04064 0.000001000.00000 106 D22 0.01909 -0.01909 0.000001000.00000 107 D23 0.04515 -0.04515 0.000001000.00000 108 D24 0.01387 -0.01387 0.000001000.00000 109 D25 -0.00769 0.00769 0.000001000.00000 110 D26 0.01837 -0.01837 0.000001000.00000 111 D27 0.02117 -0.02117 0.000001000.00000 112 D28 -0.00038 0.00038 0.000001000.00000 113 D29 0.02568 -0.02568 0.000001000.00000 114 D30 0.06123 -0.06123 0.000001000.00000 115 D31 0.03710 -0.03710 0.000001000.00000 116 D32 -0.00285 0.00285 0.000001000.00000 117 D33 0.00024 -0.00024 0.000001000.00000 118 D34 -0.02247 0.02247 0.000001000.00000 119 D35 0.02330 -0.02330 0.000001000.00000 120 D36 0.00060 -0.00060 0.000001000.00000 121 D37 0.11952 -0.11952 0.000001000.00000 122 D38 -0.05165 0.05165 0.000001000.00000 123 D39 0.05500 -0.05500 0.000001000.00000 124 D40 0.08899 -0.08899 0.000001000.00000 125 D41 0.14113 -0.14113 0.000001000.00000 126 D42 -0.03004 0.03004 0.000001000.00000 127 D43 0.07661 -0.07661 0.000001000.00000 128 D44 0.11060 -0.11060 0.000001000.00000 129 D45 -0.11524 0.11524 0.000001000.00000 130 D46 -0.11012 0.11012 0.000001000.00000 131 D47 -0.11990 0.11990 0.000001000.00000 132 D48 0.05694 -0.05694 0.000001000.00000 133 D49 0.06205 -0.06205 0.000001000.00000 134 D50 0.05228 -0.05228 0.000001000.00000 135 D51 -0.03451 0.03451 0.000001000.00000 136 D52 -0.02939 0.02939 0.000001000.00000 137 D53 -0.03916 0.03916 0.000001000.00000 138 D54 -0.02555 0.02555 0.000001000.00000 139 D55 -0.02043 0.02043 0.000001000.00000 140 D56 -0.03021 0.03021 0.000001000.00000 141 D57 -0.02417 0.02417 0.000001000.00000 142 D58 -0.04738 0.04738 0.000001000.00000 143 D59 -0.05130 0.05130 0.000001000.00000 144 D60 0.00271 -0.00271 0.000001000.00000 145 D61 -0.02050 0.02050 0.000001000.00000 146 D62 -0.02442 0.02442 0.000001000.00000 147 D63 -0.00480 0.00480 0.000001000.00000 148 D64 -0.02801 0.02801 0.000001000.00000 149 D65 -0.03193 0.03193 0.000001000.00000 150 D66 -0.06935 0.06935 0.000001000.00000 151 D67 -0.04236 0.04236 0.000001000.00000 152 D68 -0.00101 0.00101 0.000001000.00000 153 D69 0.00247 -0.00247 0.000001000.00000 154 D70 0.01190 -0.01190 0.000001000.00000 155 D71 -0.00549 0.00549 0.000001000.00000 156 D72 -0.00633 0.00633 0.000001000.00000 157 D73 0.00310 -0.00310 0.000001000.00000 158 D74 -0.01429 0.01429 0.000001000.00000 159 D75 0.01144 -0.01144 0.000001000.00000 160 D76 0.02086 -0.02086 0.000001000.00000 161 D77 0.00348 -0.00348 0.000001000.00000 162 D78 -0.04620 0.04620 0.000001000.00000 163 D79 -0.03208 0.03208 0.000001000.00000 164 D80 -0.01265 0.01265 0.000001000.00000 165 D81 0.00147 -0.00147 0.000001000.00000 166 D82 -0.15766 0.15766 0.000001000.00000 167 D83 -0.14353 0.14353 0.000001000.00000 168 D84 0.00331 -0.00331 0.000001000.00000 169 D85 0.07066 -0.07066 0.000001000.00000 170 D86 -0.07731 0.07731 0.000001000.00000 171 D87 -0.06516 0.06516 0.000001000.00000 172 D88 0.00220 -0.00220 0.000001000.00000 173 D89 -0.14577 0.14577 0.000001000.00000 174 D90 0.08217 -0.08217 0.000001000.00000 175 D91 0.14952 -0.14952 0.000001000.00000 176 D92 0.00155 -0.00155 0.000001000.00000 177 D93 0.09368 -0.09368 0.000001000.00000 178 D94 -0.03390 0.03390 0.000001000.00000 179 D95 0.01884 -0.01884 0.000001000.00000 180 D96 0.00738 -0.00738 0.000001000.00000 181 D97 -0.01736 0.01736 0.000001000.00000 182 D98 -0.00477 0.00477 0.000001000.00000 183 D99 0.04949 -0.04949 0.000001000.00000 184 D100 0.00888 -0.00888 0.000001000.00000 185 D101 0.15825 -0.15825 0.000001000.00000 186 D102 0.03395 -0.03395 0.000001000.00000 187 D103 -0.00666 0.00666 0.000001000.00000 188 D104 0.14271 -0.14271 0.000001000.00000 189 D105 0.04070 -0.04070 0.000001000.00000 190 D106 -0.08926 0.08926 0.000001000.00000 RFO step: Lambda0=5.842248703D-02 Lambda=-8.53231546D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03259111 RMS(Int)= 0.00133387 Iteration 2 RMS(Cart)= 0.00132397 RMS(Int)= 0.00069091 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00069091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80193 -0.00153 0.00000 -0.02106 -0.02064 2.78129 R2 2.86907 -0.00077 0.00000 -0.01979 -0.01994 2.84913 R3 2.09769 0.00001 0.00000 -0.00627 -0.00627 2.09142 R4 3.25033 -0.04025 0.00000 0.13873 0.13840 3.38872 R5 4.32982 -0.01964 0.00000 0.04920 0.04925 4.37907 R6 2.54331 -0.00357 0.00000 0.00290 0.00385 2.54716 R7 2.07061 -0.00001 0.00000 0.00195 0.00195 2.07256 R8 2.80116 -0.00151 0.00000 -0.02113 -0.02072 2.78044 R9 2.07066 -0.00001 0.00000 0.00196 0.00196 2.07262 R10 2.86827 -0.00073 0.00000 -0.01964 -0.01988 2.84839 R11 2.09717 0.00001 0.00000 -0.00649 -0.00649 2.09068 R12 3.26098 -0.04053 0.00000 0.14266 0.14215 3.40313 R13 4.33898 -0.01989 0.00000 0.05457 0.05465 4.39363 R14 2.88419 -0.00207 0.00000 -0.00401 -0.00455 2.87965 R15 2.11746 0.00001 0.00000 0.00234 0.00234 2.11979 R16 2.11884 -0.00002 0.00000 0.00156 0.00156 2.12041 R17 2.11741 0.00001 0.00000 0.00217 0.00217 2.11958 R18 2.11879 -0.00002 0.00000 0.00162 0.00162 2.12041 R19 2.83857 -0.00032 0.00000 -0.00611 -0.00589 2.83268 R20 2.86304 0.00446 0.00000 -0.02833 -0.02785 2.83519 R21 2.09870 0.01065 0.00000 -0.00956 -0.00922 2.08948 R22 2.64808 0.00097 0.00000 0.00237 0.00165 2.64972 R23 2.30569 0.00000 0.00000 0.00027 0.00027 2.30596 R24 2.64830 0.00098 0.00000 0.00246 0.00174 2.65003 R25 2.83781 -0.00032 0.00000 -0.00619 -0.00595 2.83186 R26 2.30570 0.00000 0.00000 0.00028 0.00028 2.30598 R27 2.09839 0.01067 0.00000 -0.00904 -0.00870 2.08969 A1 1.93325 0.00160 0.00000 0.04316 0.04200 1.97526 A2 2.00282 -0.00085 0.00000 0.02386 0.02139 2.02421 A3 1.85086 -0.00181 0.00000 -0.04364 -0.04315 1.80770 A4 2.33529 0.00239 0.00000 -0.04497 -0.04555 2.28974 A5 1.98499 -0.00080 0.00000 0.01816 0.01634 2.00134 A6 1.81277 0.00048 0.00000 -0.02136 -0.02036 1.79241 A7 1.57359 -0.00196 0.00000 -0.01019 -0.00905 1.56453 A8 1.86185 0.00141 0.00000 -0.03520 -0.03529 1.82656 A9 1.58835 -0.00092 0.00000 -0.04159 -0.04142 1.54693 A10 2.01591 -0.00088 0.00000 0.00928 0.00826 2.02417 A11 2.08613 0.00046 0.00000 0.00078 0.00103 2.08715 A12 2.18104 0.00042 0.00000 -0.01052 -0.01025 2.17079 A13 2.01597 -0.00086 0.00000 0.00949 0.00846 2.02443 A14 2.18091 0.00041 0.00000 -0.01059 -0.01033 2.17058 A15 2.08620 0.00044 0.00000 0.00065 0.00092 2.08712 A16 1.93449 0.00156 0.00000 0.04368 0.04251 1.97700 A17 2.00449 -0.00085 0.00000 0.02549 0.02274 2.02723 A18 1.84918 -0.00176 0.00000 -0.04464 -0.04414 1.80504 A19 2.33242 0.00246 0.00000 -0.04655 -0.04728 2.28514 A20 1.98660 -0.00080 0.00000 0.01843 0.01653 2.00313 A21 1.81049 0.00050 0.00000 -0.02065 -0.01962 1.79087 A22 1.57203 -0.00194 0.00000 -0.00665 -0.00542 1.56661 A23 1.86041 0.00138 0.00000 -0.03822 -0.03832 1.82209 A24 1.58782 -0.00095 0.00000 -0.04666 -0.04652 1.54130 A25 1.94022 -0.00123 0.00000 0.00991 0.00927 1.94949 A26 1.91037 0.00037 0.00000 -0.00233 -0.00213 1.90823 A27 1.90040 0.00037 0.00000 0.00306 0.00322 1.90361 A28 1.92130 0.00009 0.00000 -0.00690 -0.00660 1.91470 A29 1.91749 0.00067 0.00000 0.00155 0.00157 1.91906 A30 1.87271 -0.00022 0.00000 -0.00576 -0.00587 1.86684 A31 1.94027 -0.00126 0.00000 0.00893 0.00839 1.94866 A32 1.91042 0.00040 0.00000 -0.00149 -0.00131 1.90910 A33 1.90017 0.00035 0.00000 0.00267 0.00278 1.90296 A34 1.92135 0.00007 0.00000 -0.00652 -0.00626 1.91510 A35 1.91746 0.00070 0.00000 0.00174 0.00176 1.91921 A36 1.87281 -0.00022 0.00000 -0.00577 -0.00586 1.86695 A37 1.92083 -0.00320 0.00000 -0.04203 -0.04188 1.87895 A38 1.89889 0.00195 0.00000 -0.00271 -0.00319 1.89570 A39 1.85139 0.00568 0.00000 -0.04422 -0.04346 1.80794 A40 1.82952 -0.00014 0.00000 0.00537 0.00489 1.83440 A41 1.95959 -0.00039 0.00000 0.03496 0.03206 1.99164 A42 2.00347 -0.00410 0.00000 0.04524 0.04507 2.04854 A43 1.92969 -0.00046 0.00000 -0.00307 -0.00260 1.92709 A44 2.33222 0.00024 0.00000 0.00303 0.00279 2.33501 A45 2.02121 0.00022 0.00000 0.00006 -0.00017 2.02104 A46 1.90578 0.00123 0.00000 -0.00408 -0.00470 1.90107 A47 1.92955 -0.00045 0.00000 -0.00297 -0.00247 1.92707 A48 2.02105 0.00021 0.00000 -0.00004 -0.00029 2.02076 A49 2.33252 0.00023 0.00000 0.00304 0.00279 2.33531 A50 1.89717 0.00201 0.00000 -0.00700 -0.00750 1.88967 A51 1.91986 -0.00321 0.00000 -0.03881 -0.03875 1.88111 A52 1.85136 0.00568 0.00000 -0.04322 -0.04237 1.80899 A53 1.83015 -0.00016 0.00000 0.00525 0.00476 1.83491 A54 2.00466 -0.00413 0.00000 0.04734 0.04713 2.05179 A55 1.96031 -0.00038 0.00000 0.03288 0.03003 1.99034 A56 0.80571 -0.00988 0.00000 0.04589 0.04566 0.85138 A57 0.80693 -0.00990 0.00000 0.04555 0.04521 0.85214 D1 -0.91624 -0.00105 0.00000 0.05945 0.06025 -0.85599 D2 2.24026 -0.00051 0.00000 0.09191 0.09290 2.33316 D3 3.09013 -0.00065 0.00000 -0.02766 -0.02836 3.06177 D4 -0.03656 -0.00011 0.00000 0.00480 0.00429 -0.03226 D5 1.03973 -0.00071 0.00000 0.03163 0.03191 1.07164 D6 -2.08695 -0.00016 0.00000 0.06410 0.06456 -2.02239 D7 1.03121 -0.00039 0.00000 0.05880 0.05785 1.08907 D8 -2.09547 0.00015 0.00000 0.09126 0.09050 -2.00496 D9 0.87605 0.00088 0.00000 -0.05383 -0.05452 0.82153 D10 3.00239 0.00041 0.00000 -0.05717 -0.05778 2.94461 D11 -1.23858 0.00058 0.00000 -0.06342 -0.06397 -1.30255 D12 -3.12099 0.00044 0.00000 0.03512 0.03527 -3.08572 D13 -0.99465 -0.00003 0.00000 0.03178 0.03201 -0.96264 D14 1.04757 0.00014 0.00000 0.02554 0.02582 1.07339 D15 -1.10417 0.00203 0.00000 -0.01107 -0.01137 -1.11555 D16 1.02216 0.00156 0.00000 -0.01441 -0.01463 1.00753 D17 3.06438 0.00172 0.00000 -0.02065 -0.02082 3.04356 D18 -1.52980 -0.00144 0.00000 -0.01458 -0.01428 -1.54407 D19 0.59654 -0.00191 0.00000 -0.01792 -0.01754 0.57901 D20 2.63876 -0.00174 0.00000 -0.02417 -0.02373 2.61503 D21 1.03107 -0.00179 0.00000 -0.03306 -0.03306 0.99801 D22 -0.96435 -0.00099 0.00000 -0.01534 -0.01534 -0.97968 D23 -3.12839 -0.00062 0.00000 -0.04149 -0.04148 3.11332 D24 3.06976 -0.00054 0.00000 -0.01256 -0.01237 3.05739 D25 1.07434 0.00026 0.00000 0.00517 0.00536 1.07970 D26 -1.08970 0.00063 0.00000 -0.02098 -0.02078 -1.11048 D27 -1.11132 -0.00057 0.00000 -0.01861 -0.01878 -1.13010 D28 -3.10674 0.00023 0.00000 -0.00089 -0.00105 -3.10779 D29 1.01240 0.00060 0.00000 -0.02704 -0.02719 0.98521 D30 0.01758 -0.00078 0.00000 -0.05579 -0.05411 -0.03653 D31 2.10501 0.00076 0.00000 -0.02738 -0.02684 2.07817 D32 -2.19306 -0.00009 0.00000 -0.00987 -0.01031 -2.20337 D33 0.00057 -0.00001 0.00000 -0.00056 -0.00051 0.00006 D34 -3.12540 0.00056 0.00000 0.03351 0.03348 -3.09191 D35 3.12633 -0.00059 0.00000 -0.03491 -0.03480 3.09154 D36 0.00036 -0.00002 0.00000 -0.00084 -0.00080 -0.00043 D37 0.91516 0.00106 0.00000 -0.06029 -0.06114 0.85402 D38 -3.08628 0.00062 0.00000 0.02992 0.03073 -3.05554 D39 -1.03785 0.00067 0.00000 -0.03292 -0.03324 -1.07110 D40 -1.02902 0.00038 0.00000 -0.06455 -0.06347 -1.09249 D41 -2.24115 0.00052 0.00000 -0.09250 -0.09352 -2.33467 D42 0.04060 0.00008 0.00000 -0.00228 -0.00165 0.03895 D43 2.08902 0.00013 0.00000 -0.06513 -0.06562 2.02340 D44 2.09786 -0.00016 0.00000 -0.09676 -0.09585 2.00200 D45 -0.87380 -0.00090 0.00000 0.05828 0.05897 -0.81483 D46 -3.00000 -0.00044 0.00000 0.06203 0.06264 -2.93736 D47 1.24098 -0.00060 0.00000 0.06852 0.06906 1.31004 D48 3.11832 -0.00042 0.00000 -0.03443 -0.03455 3.08377 D49 0.99212 0.00003 0.00000 -0.03069 -0.03089 0.96124 D50 -1.05008 -0.00013 0.00000 -0.02419 -0.02446 -1.07454 D51 1.10383 -0.00199 0.00000 0.01485 0.01519 1.11902 D52 -1.02237 -0.00154 0.00000 0.01860 0.01886 -1.00351 D53 -3.06458 -0.00170 0.00000 0.02509 0.02528 -3.03930 D54 1.52838 0.00148 0.00000 0.01933 0.01902 1.54739 D55 -0.59782 0.00194 0.00000 0.02308 0.02268 -0.57514 D56 -2.64003 0.00178 0.00000 0.02957 0.02911 -2.61092 D57 0.96337 0.00098 0.00000 0.02174 0.02179 0.98516 D58 -1.03132 0.00178 0.00000 0.04013 0.04009 -0.99123 D59 3.12783 0.00060 0.00000 0.04859 0.04873 -3.10662 D60 -1.07498 -0.00026 0.00000 0.00061 0.00046 -1.07452 D61 -3.06967 0.00054 0.00000 0.01900 0.01876 -3.05091 D62 1.08948 -0.00064 0.00000 0.02746 0.02741 1.11689 D63 3.10604 -0.00023 0.00000 0.00724 0.00742 3.11346 D64 1.11135 0.00057 0.00000 0.02563 0.02573 1.13708 D65 -1.01268 -0.00061 0.00000 0.03409 0.03437 -0.97831 D66 -0.01828 0.00075 0.00000 0.06514 0.06331 0.04503 D67 -2.10427 -0.00078 0.00000 0.03282 0.03241 -2.07186 D68 2.19223 0.00007 0.00000 0.01493 0.01562 2.20785 D69 -0.00159 0.00002 0.00000 -0.00289 -0.00288 -0.00446 D70 -2.12155 0.00031 0.00000 -0.00253 -0.00253 -2.12408 D71 2.10288 0.00011 0.00000 0.00740 0.00732 2.11019 D72 2.11824 -0.00028 0.00000 -0.00391 -0.00391 2.11433 D73 -0.00172 0.00001 0.00000 -0.00356 -0.00356 -0.00528 D74 -2.06048 -0.00019 0.00000 0.00638 0.00629 -2.05420 D75 -2.10632 -0.00009 0.00000 -0.01419 -0.01408 -2.12040 D76 2.05691 0.00020 0.00000 -0.01383 -0.01373 2.04317 D77 -0.00185 0.00000 0.00000 -0.00390 -0.00389 -0.00574 D78 -2.04623 0.00010 0.00000 0.04252 0.04263 -2.00359 D79 1.10876 0.00085 0.00000 0.03991 0.03980 1.14856 D80 -0.00702 0.00077 0.00000 0.02204 0.02192 0.01490 D81 -3.13522 0.00152 0.00000 0.01944 0.01909 -3.11613 D82 2.17898 -0.00466 0.00000 0.10341 0.10453 2.28352 D83 -0.94921 -0.00390 0.00000 0.10081 0.10170 -0.84751 D84 0.00039 0.00001 0.00000 -0.00396 -0.00393 -0.00354 D85 2.05299 -0.00284 0.00000 -0.04951 -0.04965 2.00334 D86 -2.06992 -0.00603 0.00000 0.02585 0.02595 -2.04397 D87 -2.05383 0.00286 0.00000 0.04324 0.04340 -2.01043 D88 -0.00123 0.00001 0.00000 -0.00231 -0.00232 -0.00355 D89 2.15904 -0.00318 0.00000 0.07305 0.07328 2.23232 D90 2.07120 0.00602 0.00000 -0.03326 -0.03320 2.03800 D91 -2.15938 0.00317 0.00000 -0.07881 -0.07892 -2.23830 D92 0.00089 -0.00002 0.00000 -0.00345 -0.00333 -0.00243 D93 2.09871 -0.00049 0.00000 -0.05978 -0.06111 2.03761 D94 -2.09729 -0.00398 0.00000 0.00720 0.00871 -2.08858 D95 0.01307 -0.00129 0.00000 -0.03431 -0.03394 -0.02087 D96 -3.13930 -0.00189 0.00000 -0.03219 -0.03164 3.11225 D97 -0.01391 0.00129 0.00000 0.03274 0.03238 0.01847 D98 3.13818 0.00191 0.00000 0.03053 0.03001 -3.11499 D99 2.04622 -0.00007 0.00000 -0.04204 -0.04219 2.00403 D100 0.00915 -0.00079 0.00000 -0.01807 -0.01793 -0.00879 D101 -2.17922 0.00469 0.00000 -0.10091 -0.10192 -2.28114 D102 -1.10844 -0.00084 0.00000 -0.03932 -0.03927 -1.14771 D103 3.13768 -0.00156 0.00000 -0.01535 -0.01501 3.12266 D104 0.94931 0.00392 0.00000 -0.09820 -0.09900 0.85031 D105 2.09582 0.00404 0.00000 -0.01067 -0.01224 2.08358 D106 -2.09792 0.00049 0.00000 0.05643 0.05771 -2.04021 Item Value Threshold Converged? Maximum Force 0.040530 0.000450 NO RMS Force 0.005121 0.000300 NO Maximum Displacement 0.219283 0.001800 NO RMS Displacement 0.032545 0.001200 NO Predicted change in Energy= 1.894844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.185154 1.318353 0.152098 2 6 0 0.939781 0.672996 1.451904 3 6 0 0.943690 -0.674898 1.451913 4 6 0 1.192770 -1.318982 0.152695 5 6 0 2.391258 -0.758857 -0.569697 6 6 0 2.389125 0.764982 -0.567189 7 1 0 1.104286 2.422007 0.135866 8 1 0 0.724503 1.291646 2.331558 9 1 0 0.732349 -1.294605 2.331816 10 1 0 1.113005 -2.422251 0.132125 11 1 0 2.397363 -1.135325 -1.626367 12 1 0 3.325879 -1.141279 -0.080534 13 1 0 2.399748 1.145327 -1.622311 14 1 0 3.319795 1.148558 -0.071438 15 6 0 -0.177708 0.748616 -0.864613 16 6 0 -1.451563 1.141153 -0.178911 17 8 0 -2.161621 0.001098 0.223802 18 6 0 -1.452508 -1.140951 -0.175484 19 6 0 -0.180291 -0.751700 -0.865140 20 1 0 -0.010275 1.257042 -1.832108 21 8 0 -1.976199 2.212218 0.079185 22 8 0 -1.976951 -2.210645 0.088677 23 1 0 -0.017230 -1.263259 -1.831861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471798 0.000000 3 C 2.391834 1.347900 0.000000 4 C 2.637346 2.391637 1.471344 0.000000 5 C 2.508082 2.871212 2.487852 1.507304 0.000000 6 C 1.507693 2.487126 2.870420 2.508467 1.523843 7 H 1.106732 2.195007 3.368767 3.742073 3.503143 8 H 2.227770 1.096752 2.165437 3.432507 3.924273 9 H 3.432747 2.165347 1.096782 2.227364 3.384934 10 H 3.741354 3.369329 2.196304 1.106340 2.212095 11 H 3.263882 3.856206 3.435253 2.156348 1.121747 12 H 3.269038 3.366516 2.870667 2.153167 1.122071 13 H 2.157244 3.435898 3.858001 3.268067 2.175772 14 H 2.153019 2.865519 3.360277 3.265460 2.179146 15 C 1.793236 2.573082 2.941125 2.681061 2.993165 16 C 2.663314 2.932107 3.419776 3.626944 4.304651 17 O 3.597389 3.402701 3.407079 3.605497 4.683576 18 C 3.621152 3.414944 2.933835 2.671495 3.882774 19 C 2.680361 2.941600 2.576425 1.800858 2.588474 20 H 2.317302 3.468206 3.927752 3.467371 3.380073 21 O 3.286102 3.571624 4.329616 4.745223 5.321937 22 O 4.738856 4.322163 3.570304 3.293370 4.649988 23 H 3.470813 3.930403 3.471701 2.325009 2.765555 6 7 8 9 10 6 C 0.000000 7 H 2.211522 0.000000 8 H 3.383944 2.498602 0.000000 9 H 3.923141 4.332867 2.586263 0.000000 10 H 3.503710 4.844268 4.333760 2.501025 0.000000 11 H 2.175567 4.175179 4.934959 4.297075 2.529436 12 H 2.179031 4.204678 4.301683 3.545326 2.565721 13 H 1.121631 2.529688 4.296619 4.936457 4.178680 14 H 1.122073 2.563811 3.539831 4.294130 4.202623 15 C 2.584059 2.333389 3.365171 3.901296 3.565645 16 C 3.878549 2.876114 3.325713 4.123850 4.401318 17 O 4.681717 4.066286 3.799719 3.807576 4.074826 18 C 4.306292 4.396453 4.116087 3.329229 2.884131 19 C 2.998499 3.567151 3.900359 3.368706 2.336213 20 H 2.756676 2.544074 4.228146 4.939702 4.319395 21 O 4.644173 3.088140 3.635166 4.970753 5.569946 22 O 5.324202 5.563965 4.959275 3.634709 3.097498 23 H 3.391710 4.325613 4.940827 4.230728 2.545179 11 12 13 14 15 11 H 0.000000 12 H 1.803268 0.000000 13 H 2.280657 2.909186 0.000000 14 H 2.912870 2.289864 1.803249 0.000000 15 C 3.280319 4.057290 2.715652 3.608547 0.000000 16 C 4.700182 5.295576 4.112908 4.772574 1.498992 17 O 5.049645 5.613404 5.052077 5.608008 2.383137 18 C 4.114194 4.779330 4.707467 5.294105 2.381276 19 C 2.714946 3.613946 3.290687 4.060979 1.500319 20 H 3.400363 4.466529 2.421716 3.768435 1.105703 21 O 5.765674 6.275626 4.814796 5.403852 2.503489 22 O 4.819990 5.412225 5.774557 6.274185 3.592111 23 H 2.426696 3.776030 3.418622 4.477911 2.238071 16 17 18 19 20 16 C 0.000000 17 O 1.402173 0.000000 18 C 2.282107 1.402336 0.000000 19 C 2.381163 2.382891 1.498558 0.000000 20 H 2.196315 3.229931 3.251893 2.235840 0.000000 21 O 1.220261 2.223589 3.403359 3.591915 2.903491 22 O 3.403261 2.223548 1.220273 2.503252 4.425165 23 H 3.251269 3.228430 2.195123 1.105817 2.520311 21 22 23 21 O 0.000000 22 O 4.422873 0.000000 23 H 4.423641 2.902845 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 -1.173076 -1.317681 0.167956 2 6 0 -0.902241 -0.669728 1.461398 3 6 0 -0.906171 0.678164 1.458783 4 6 0 -1.180720 1.319650 0.163419 5 6 0 -2.393152 0.758107 -0.534180 6 6 0 -2.390946 -0.765724 -0.528662 7 1 0 -1.092525 -2.421367 0.152351 8 1 0 -0.669725 -1.286619 2.337894 9 1 0 -0.677605 1.299627 2.333124 10 1 0 -1.101393 2.422874 0.139076 11 1 0 -2.420007 1.132457 -1.591279 12 1 0 -3.317995 1.141531 -0.027529 13 1 0 -2.422276 -1.148182 -1.582607 14 1 0 -3.311697 -1.148285 -0.013966 15 6 0 0.169552 -0.750014 -0.876456 16 6 0 1.456630 -1.141207 -0.215112 17 8 0 2.174441 -0.000364 0.171299 18 6 0 1.457606 1.140899 -0.216276 19 6 0 0.172101 0.750298 -0.880039 20 1 0 -0.016835 -1.260374 -1.839457 21 8 0 1.986250 -2.211765 0.034780 22 8 0 1.987118 2.211108 0.035395 23 1 0 -0.009917 1.259922 -1.844395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2858134 0.8691461 0.6552517 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6729752264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000622 -0.006682 0.000177 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.114087679957 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9976 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 -0.051099720 -0.019332017 -0.036558847 2 6 0.001592896 -0.000352340 0.002640952 3 6 0.001617113 0.000240682 0.002628222 4 6 -0.051564134 0.019039650 -0.036616145 5 6 0.002216715 -0.000726461 -0.000622309 6 6 0.002315560 0.000669699 -0.000405670 7 1 0.000736177 0.000909404 0.000764128 8 1 0.000604798 0.000061162 0.000075959 9 1 0.000574321 -0.000063630 0.000070316 10 1 0.000884590 -0.000987770 0.000939561 11 1 0.000070602 -0.000310608 0.000044341 12 1 -0.000085315 0.000231408 0.000368660 13 1 0.000034868 0.000306909 0.000029982 14 1 -0.000055538 -0.000257377 0.000327941 15 6 0.047903288 0.022630093 0.035402879 16 6 -0.000818862 0.000027266 -0.001065984 17 8 -0.000492204 -0.000002902 -0.000715368 18 6 -0.000659289 -0.000083162 -0.000855350 19 6 0.048373752 -0.022255406 0.035511197 20 1 -0.001269841 -0.001221425 -0.001496669 21 8 0.000064843 0.000518914 0.000382994 22 8 0.000040928 -0.000503903 0.000325497 23 1 -0.000985546 0.001461815 -0.001176286 ------------------------------------------------------------------- Cartesian Forces: Max 0.051564134 RMS 0.015646179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039247817 RMS 0.005013956 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 --- 0.00151 0.00341 0.00758 0.00847 0.00868 Eigenvalues --- 0.01197 0.01356 0.01529 0.01611 0.01659 Eigenvalues --- 0.02064 0.02201 0.02509 0.02979 0.03167 Eigenvalues --- 0.03261 0.03323 0.03332 0.03405 0.03529 Eigenvalues --- 0.03688 0.03867 0.04450 0.04624 0.05037 Eigenvalues --- 0.05360 0.06442 0.06497 0.06986 0.07088 Eigenvalues --- 0.09330 0.09794 0.10546 0.10556 0.10799 Eigenvalues --- 0.13517 0.14752 0.16615 0.16679 0.21230 Eigenvalues --- 0.25498 0.25937 0.30271 0.30659 0.32148 Eigenvalues --- 0.32226 0.32922 0.32999 0.33979 0.34384 Eigenvalues --- 0.35581 0.35881 0.37647 0.37706 0.39326 Eigenvalues --- 0.39666 0.40852 0.41027 0.50344 0.56702 Eigenvalues --- 0.68496 1.18467 1.193231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D77 D74 D76 D73 D71 1 0.19555 0.19243 0.19145 0.18833 0.17677 D75 D70 D72 D69 D20 1 0.17548 0.17267 0.17235 0.15669 -0.13864 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04819 -0.04819 -0.04536 0.00758 2 R2 0.03806 -0.03806 -0.00032 0.00341 3 R3 0.01410 -0.01410 -0.00056 0.00151 4 R4 -0.33531 0.33531 0.00267 0.00847 5 R5 -0.10741 0.10741 0.00003 0.00868 6 R6 -0.01125 0.01125 -0.00020 0.01197 7 R7 -0.00398 0.00398 -0.00629 0.01356 8 R8 0.04773 -0.04773 -0.00321 0.01529 9 R9 -0.00401 0.00401 0.00025 0.01611 10 R10 0.03727 -0.03727 -0.00407 0.01659 11 R11 0.01457 -0.01457 0.00018 0.02064 12 R12 -0.34490 0.34490 -0.00014 0.02201 13 R13 -0.12114 0.12114 -0.00575 0.02509 14 R14 0.00478 -0.00478 -0.00014 0.02979 15 R15 -0.00333 0.00333 0.00114 0.03167 16 R16 -0.00359 0.00359 -0.00001 0.03261 17 R17 -0.00310 0.00310 -0.00124 0.03323 18 R18 -0.00365 0.00365 0.00011 0.03332 19 R19 0.01446 -0.01446 0.00106 0.03405 20 R20 0.06583 -0.06583 -0.00034 0.03529 21 R21 0.02596 -0.02596 0.00632 0.03688 22 R22 -0.00449 0.00449 -0.00026 0.03867 23 R23 -0.00026 0.00026 -0.00391 0.04450 24 R24 -0.00476 0.00476 -0.00001 0.04624 25 R25 0.01468 -0.01468 0.00232 0.05037 26 R26 -0.00028 0.00028 0.00013 0.05360 27 R27 0.02458 -0.02458 0.00018 0.06442 28 A1 -0.07467 0.07467 -0.00651 0.06497 29 A2 -0.03756 0.03756 0.00088 0.06986 30 A3 0.09343 -0.09343 0.00000 0.07088 31 A4 0.09977 -0.09977 0.01395 0.09330 32 A5 -0.03095 0.03095 -0.01241 0.09794 33 A6 0.04086 -0.04086 0.00259 0.10546 34 A7 0.02513 -0.02513 0.00071 0.10556 35 A8 0.05388 -0.05388 -0.00010 0.10799 36 A9 0.05716 -0.05716 -0.00006 0.13517 37 A10 -0.02227 0.02227 0.00000 0.14752 38 A11 -0.00008 0.00008 -0.00007 0.16615 39 A12 0.02379 -0.02379 0.00431 0.16679 40 A13 -0.02326 0.02326 -0.00160 0.21230 41 A14 0.02422 -0.02422 0.00025 0.25498 42 A15 0.00045 -0.00045 0.00836 0.25937 43 A16 -0.07394 0.07394 0.00087 0.30271 44 A17 -0.04039 0.04039 0.00000 0.30659 45 A18 0.09432 -0.09432 0.00001 0.32148 46 A19 0.10264 -0.10264 -0.00028 0.32226 47 A20 -0.03115 0.03115 0.00162 0.32922 48 A21 0.03740 -0.03740 -0.00006 0.32999 49 A22 0.01566 -0.01566 -0.00001 0.33979 50 A23 0.06136 -0.06136 0.00031 0.34384 51 A24 0.06866 -0.06866 0.00003 0.35581 52 A25 -0.02279 0.02279 0.00105 0.35881 53 A26 0.00314 -0.00314 0.00027 0.37647 54 A27 -0.00061 0.00061 -0.00003 0.37706 55 A28 0.00933 -0.00933 -0.00212 0.39326 56 A29 0.00442 -0.00442 0.00000 0.39666 57 A30 0.00781 -0.00781 -0.00056 0.40852 58 A31 -0.02089 0.02089 0.00000 0.41027 59 A32 0.00188 -0.00188 -0.00211 0.50344 60 A33 -0.00025 0.00025 0.00121 0.56702 61 A34 0.00852 -0.00852 -0.00139 0.68496 62 A35 0.00397 -0.00397 0.00000 1.18467 63 A36 0.00797 -0.00797 0.00060 1.19323 64 A37 0.05947 -0.05947 0.000001000.00000 65 A38 0.00325 -0.00325 0.000001000.00000 66 A39 0.10979 -0.10979 0.000001000.00000 67 A40 -0.01230 0.01230 0.000001000.00000 68 A41 -0.06447 0.06447 0.000001000.00000 69 A42 -0.07959 0.07959 0.000001000.00000 70 A43 0.00805 -0.00805 0.000001000.00000 71 A44 -0.00774 0.00774 0.000001000.00000 72 A45 -0.00040 0.00040 0.000001000.00000 73 A46 0.00921 -0.00921 0.000001000.00000 74 A47 0.00784 -0.00784 0.000001000.00000 75 A48 -0.00018 0.00018 0.000001000.00000 76 A49 -0.00775 0.00775 0.000001000.00000 77 A50 0.01733 -0.01733 0.000001000.00000 78 A51 0.04988 -0.04988 0.000001000.00000 79 A52 0.10714 -0.10714 0.000001000.00000 80 A53 -0.01211 0.01211 0.000001000.00000 81 A54 -0.08609 0.08609 0.000001000.00000 82 A55 -0.05951 0.05951 0.000001000.00000 83 A56 -0.11524 0.11524 0.000001000.00000 84 A57 -0.11409 0.11409 0.000001000.00000 85 D1 -0.13000 0.13000 0.000001000.00000 86 D2 -0.16243 0.16243 0.000001000.00000 87 D3 0.04466 -0.04466 0.000001000.00000 88 D4 0.01223 -0.01223 0.000001000.00000 89 D5 -0.06246 0.06246 0.000001000.00000 90 D6 -0.09489 0.09489 0.000001000.00000 91 D7 -0.09357 0.09357 0.000001000.00000 92 D8 -0.12599 0.12599 0.000001000.00000 93 D9 0.12146 -0.12146 0.000001000.00000 94 D10 0.11975 -0.11975 0.000001000.00000 95 D11 0.13023 -0.13023 0.000001000.00000 96 D12 -0.05349 0.05349 0.000001000.00000 97 D13 -0.05520 0.05520 0.000001000.00000 98 D14 -0.04472 0.04472 0.000001000.00000 99 D15 0.02102 -0.02102 0.000001000.00000 100 D16 0.01931 -0.01931 0.000001000.00000 101 D17 0.02978 -0.02978 0.000001000.00000 102 D18 0.02158 -0.02158 0.000001000.00000 103 D19 0.01986 -0.01986 0.000001000.00000 104 D20 0.03034 -0.03034 0.000001000.00000 105 D21 0.04233 -0.04233 0.000001000.00000 106 D22 0.02509 -0.02509 0.000001000.00000 107 D23 0.05324 -0.05324 0.000001000.00000 108 D24 0.01225 -0.01225 0.000001000.00000 109 D25 -0.00499 0.00499 0.000001000.00000 110 D26 0.02316 -0.02316 0.000001000.00000 111 D27 0.01768 -0.01768 0.000001000.00000 112 D28 0.00044 -0.00044 0.000001000.00000 113 D29 0.02859 -0.02859 0.000001000.00000 114 D30 0.06643 -0.06643 0.000001000.00000 115 D31 0.03750 -0.03750 0.000001000.00000 116 D32 0.00479 -0.00479 0.000001000.00000 117 D33 0.00064 -0.00064 0.000001000.00000 118 D34 -0.03247 0.03247 0.000001000.00000 119 D35 0.03400 -0.03400 0.000001000.00000 120 D36 0.00088 -0.00088 0.000001000.00000 121 D37 0.13177 -0.13177 0.000001000.00000 122 D38 -0.04835 0.04835 0.000001000.00000 123 D39 0.06721 -0.06721 0.000001000.00000 124 D40 0.10642 -0.10642 0.000001000.00000 125 D41 0.16397 -0.16397 0.000001000.00000 126 D42 -0.01615 0.01615 0.000001000.00000 127 D43 0.09941 -0.09941 0.000001000.00000 128 D44 0.13862 -0.13862 0.000001000.00000 129 D45 -0.12678 0.12678 0.000001000.00000 130 D46 -0.12572 0.12572 0.000001000.00000 131 D47 -0.13651 0.13651 0.000001000.00000 132 D48 0.05458 -0.05458 0.000001000.00000 133 D49 0.05564 -0.05564 0.000001000.00000 134 D50 0.04485 -0.04485 0.000001000.00000 135 D51 -0.02670 0.02670 0.000001000.00000 136 D52 -0.02564 0.02564 0.000001000.00000 137 D53 -0.03643 0.03643 0.000001000.00000 138 D54 -0.02890 0.02890 0.000001000.00000 139 D55 -0.02784 0.02784 0.000001000.00000 140 D56 -0.03863 0.03863 0.000001000.00000 141 D57 -0.03736 0.03736 0.000001000.00000 142 D58 -0.05658 0.05658 0.000001000.00000 143 D59 -0.06769 0.06769 0.000001000.00000 144 D60 -0.00674 0.00674 0.000001000.00000 145 D61 -0.02596 0.02596 0.000001000.00000 146 D62 -0.03707 0.03707 0.000001000.00000 147 D63 -0.01307 0.01307 0.000001000.00000 148 D64 -0.03229 0.03229 0.000001000.00000 149 D65 -0.04340 0.04340 0.000001000.00000 150 D66 -0.08419 0.08419 0.000001000.00000 151 D67 -0.04842 0.04842 0.000001000.00000 152 D68 -0.01546 0.01546 0.000001000.00000 153 D69 0.00292 -0.00292 0.000001000.00000 154 D70 0.00856 -0.00856 0.000001000.00000 155 D71 -0.00856 0.00856 0.000001000.00000 156 D72 -0.00182 0.00182 0.000001000.00000 157 D73 0.00383 -0.00383 0.000001000.00000 158 D74 -0.01330 0.01330 0.000001000.00000 159 D75 0.01584 -0.01584 0.000001000.00000 160 D76 0.02148 -0.02148 0.000001000.00000 161 D77 0.00436 -0.00436 0.000001000.00000 162 D78 -0.04531 0.04531 0.000001000.00000 163 D79 -0.03505 0.03505 0.000001000.00000 164 D80 -0.02064 0.02064 0.000001000.00000 165 D81 -0.01039 0.01039 0.000001000.00000 166 D82 -0.18219 0.18219 0.000001000.00000 167 D83 -0.17194 0.17194 0.000001000.00000 168 D84 0.00730 -0.00730 0.000001000.00000 169 D85 0.06637 -0.06637 0.000001000.00000 170 D86 -0.08977 0.08977 0.000001000.00000 171 D87 -0.05639 0.05639 0.000001000.00000 172 D88 0.00268 -0.00268 0.000001000.00000 173 D89 -0.15346 0.15346 0.000001000.00000 174 D90 0.10096 -0.10096 0.000001000.00000 175 D91 0.16003 -0.16003 0.000001000.00000 176 D92 0.00390 -0.00390 0.000001000.00000 177 D93 0.10793 -0.10793 0.000001000.00000 178 D94 -0.03902 0.03902 0.000001000.00000 179 D95 0.03117 -0.03117 0.000001000.00000 180 D96 0.02289 -0.02289 0.000001000.00000 181 D97 -0.02942 0.02942 0.000001000.00000 182 D98 -0.01984 0.01984 0.000001000.00000 183 D99 0.05252 -0.05252 0.000001000.00000 184 D100 0.01607 -0.01607 0.000001000.00000 185 D101 0.18275 -0.18275 0.000001000.00000 186 D102 0.04064 -0.04064 0.000001000.00000 187 D103 0.00419 -0.00419 0.000001000.00000 188 D104 0.17087 -0.17087 0.000001000.00000 189 D105 0.05145 -0.05145 0.000001000.00000 190 D106 -0.09713 0.09713 0.000001000.00000 RFO step: Lambda0=4.930498223D-02 Lambda=-9.80689757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.04636231 RMS(Int)= 0.00215360 Iteration 2 RMS(Cart)= 0.00226917 RMS(Int)= 0.00101589 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00101588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78129 0.00089 0.00000 -0.02172 -0.02091 2.76038 R2 2.84913 0.00109 0.00000 -0.02014 -0.02029 2.82883 R3 2.09142 0.00084 0.00000 -0.00466 -0.00466 2.08676 R4 3.38872 -0.03922 0.00000 0.11114 0.11069 3.49941 R5 4.37907 -0.01887 0.00000 -0.01125 -0.01135 4.36771 R6 2.54716 -0.00301 0.00000 0.00627 0.00789 2.55505 R7 2.07256 -0.00002 0.00000 0.00182 0.00182 2.07438 R8 2.78044 0.00072 0.00000 -0.02175 -0.02113 2.75930 R9 2.07262 -0.00002 0.00000 0.00180 0.00180 2.07442 R10 2.84839 0.00105 0.00000 -0.01947 -0.01982 2.82857 R11 2.09068 0.00090 0.00000 -0.00473 -0.00473 2.08595 R12 3.40313 -0.03925 0.00000 0.11308 0.11217 3.51530 R13 4.39363 -0.01917 0.00000 -0.00579 -0.00584 4.38779 R14 2.87965 -0.00136 0.00000 -0.00756 -0.00823 2.87141 R15 2.11979 0.00006 0.00000 0.00311 0.00311 2.12291 R16 2.12041 0.00001 0.00000 0.00126 0.00126 2.12166 R17 2.11958 0.00008 0.00000 0.00292 0.00292 2.12249 R18 2.12041 0.00001 0.00000 0.00130 0.00130 2.12171 R19 2.83268 0.00001 0.00000 -0.00407 -0.00377 2.82892 R20 2.83519 0.00645 0.00000 -0.02593 -0.02567 2.80952 R21 2.08948 0.00975 0.00000 -0.01055 -0.00979 2.07969 R22 2.64972 0.00155 0.00000 0.00143 0.00045 2.65018 R23 2.30596 0.00051 0.00000 0.00022 0.00022 2.30618 R24 2.65003 0.00156 0.00000 0.00154 0.00058 2.65061 R25 2.83186 0.00000 0.00000 -0.00383 -0.00350 2.82837 R26 2.30598 0.00049 0.00000 0.00023 0.00023 2.30621 R27 2.08969 0.00965 0.00000 -0.00922 -0.00835 2.08134 A1 1.97526 0.00077 0.00000 0.05131 0.04969 2.02495 A2 2.02421 -0.00103 0.00000 0.02017 0.01692 2.04112 A3 1.80770 -0.00060 0.00000 -0.06309 -0.06222 1.74548 A4 2.28974 0.00333 0.00000 -0.05699 -0.05793 2.23181 A5 2.00134 -0.00087 0.00000 0.01251 0.01058 2.01191 A6 1.79241 0.00058 0.00000 -0.01688 -0.01560 1.77681 A7 1.56453 -0.00166 0.00000 -0.00802 -0.00626 1.55827 A8 1.82656 0.00154 0.00000 -0.03014 -0.03048 1.79608 A9 1.54693 -0.00069 0.00000 -0.04398 -0.04388 1.50304 A10 2.02417 -0.00088 0.00000 0.00789 0.00642 2.03060 A11 2.08715 0.00039 0.00000 0.00201 0.00213 2.08928 A12 2.17079 0.00047 0.00000 -0.01217 -0.01202 2.15877 A13 2.02443 -0.00098 0.00000 0.00780 0.00615 2.03058 A14 2.17058 0.00052 0.00000 -0.01213 -0.01192 2.15866 A15 2.08712 0.00043 0.00000 0.00208 0.00231 2.08943 A16 1.97700 0.00087 0.00000 0.05180 0.05029 2.02729 A17 2.02723 -0.00109 0.00000 0.02256 0.01878 2.04602 A18 1.80504 -0.00063 0.00000 -0.06469 -0.06384 1.74120 A19 2.28514 0.00330 0.00000 -0.05974 -0.06132 2.22382 A20 2.00313 -0.00092 0.00000 0.01124 0.00934 2.01247 A21 1.79087 0.00049 0.00000 -0.01294 -0.01160 1.77928 A22 1.56661 -0.00175 0.00000 0.00302 0.00519 1.57180 A23 1.82209 0.00166 0.00000 -0.03565 -0.03603 1.78606 A24 1.54130 -0.00057 0.00000 -0.05594 -0.05600 1.48530 A25 1.94949 -0.00119 0.00000 0.01033 0.00935 1.95884 A26 1.90823 0.00033 0.00000 -0.00426 -0.00396 1.90427 A27 1.90361 0.00023 0.00000 0.00450 0.00471 1.90832 A28 1.91470 0.00016 0.00000 -0.00937 -0.00885 1.90585 A29 1.91906 0.00066 0.00000 0.00523 0.00521 1.92427 A30 1.86684 -0.00014 0.00000 -0.00718 -0.00732 1.85952 A31 1.94866 -0.00122 0.00000 0.00803 0.00728 1.95593 A32 1.90910 0.00029 0.00000 -0.00289 -0.00265 1.90646 A33 1.90296 0.00031 0.00000 0.00451 0.00464 1.90760 A34 1.91510 0.00019 0.00000 -0.00870 -0.00829 1.90681 A35 1.91921 0.00062 0.00000 0.00569 0.00566 1.92488 A36 1.86695 -0.00015 0.00000 -0.00726 -0.00736 1.85959 A37 1.87895 -0.00264 0.00000 -0.04566 -0.04541 1.83354 A38 1.89570 0.00164 0.00000 0.00188 0.00109 1.89679 A39 1.80794 0.00602 0.00000 -0.06538 -0.06412 1.74382 A40 1.83440 -0.00022 0.00000 0.00445 0.00378 1.83819 A41 1.99164 -0.00063 0.00000 0.03471 0.02973 2.02137 A42 2.04854 -0.00402 0.00000 0.05897 0.05883 2.10737 A43 1.92709 -0.00062 0.00000 -0.00238 -0.00197 1.92513 A44 2.33501 0.00016 0.00000 0.00187 0.00166 2.33667 A45 2.02104 0.00045 0.00000 0.00050 0.00030 2.02134 A46 1.90107 0.00167 0.00000 -0.00505 -0.00611 1.89496 A47 1.92707 -0.00058 0.00000 -0.00200 -0.00153 1.92554 A48 2.02076 0.00043 0.00000 0.00025 0.00002 2.02079 A49 2.33531 0.00014 0.00000 0.00172 0.00148 2.33679 A50 1.88967 0.00190 0.00000 -0.00764 -0.00840 1.88127 A51 1.88111 -0.00272 0.00000 -0.03645 -0.03644 1.84466 A52 1.80899 0.00590 0.00000 -0.06357 -0.06211 1.74688 A53 1.83491 -0.00028 0.00000 0.00381 0.00315 1.83806 A54 2.05179 -0.00410 0.00000 0.06384 0.06363 2.11542 A55 1.99034 -0.00054 0.00000 0.02910 0.02437 2.01471 A56 0.85138 -0.00995 0.00000 0.05841 0.05819 0.90957 A57 0.85214 -0.00983 0.00000 0.05714 0.05666 0.90880 D1 -0.85599 -0.00190 0.00000 0.07294 0.07393 -0.78206 D2 2.33316 -0.00125 0.00000 0.12339 0.12483 2.45799 D3 3.06177 -0.00025 0.00000 -0.02709 -0.02798 3.03379 D4 -0.03226 0.00039 0.00000 0.02337 0.02293 -0.00934 D5 1.07164 -0.00124 0.00000 0.04018 0.03998 1.11162 D6 -2.02239 -0.00059 0.00000 0.09064 0.09088 -1.93151 D7 1.08907 -0.00095 0.00000 0.07155 0.07010 1.15917 D8 -2.00496 -0.00031 0.00000 0.12200 0.12101 -1.88396 D9 0.82153 0.00173 0.00000 -0.06503 -0.06594 0.75559 D10 2.94461 0.00136 0.00000 -0.07268 -0.07343 2.87117 D11 -1.30255 0.00152 0.00000 -0.08046 -0.08114 -1.38369 D12 -3.08572 0.00002 0.00000 0.03684 0.03676 -3.04896 D13 -0.96264 -0.00035 0.00000 0.02919 0.02927 -0.93337 D14 1.07339 -0.00019 0.00000 0.02141 0.02157 1.09495 D15 -1.11555 0.00180 0.00000 -0.00339 -0.00394 -1.11949 D16 1.00753 0.00143 0.00000 -0.01105 -0.01143 0.99610 D17 3.04356 0.00160 0.00000 -0.01883 -0.01914 3.02443 D18 -1.54407 -0.00149 0.00000 -0.01549 -0.01496 -1.55904 D19 0.57901 -0.00185 0.00000 -0.02314 -0.02246 0.55655 D20 2.61503 -0.00169 0.00000 -0.03093 -0.03016 2.58487 D21 0.99801 -0.00130 0.00000 -0.03631 -0.03644 0.96156 D22 -0.97968 -0.00052 0.00000 -0.01941 -0.01907 -0.99875 D23 3.11332 -0.00016 0.00000 -0.05193 -0.05180 3.06151 D24 3.05739 -0.00046 0.00000 -0.01081 -0.01066 3.04673 D25 1.07970 0.00032 0.00000 0.00609 0.00671 1.08642 D26 -1.11048 0.00068 0.00000 -0.02643 -0.02602 -1.13650 D27 -1.13010 -0.00054 0.00000 -0.01661 -0.01730 -1.14739 D28 -3.10779 0.00023 0.00000 0.00030 0.00008 -3.10771 D29 0.98521 0.00059 0.00000 -0.03222 -0.03265 0.95256 D30 -0.03653 -0.00032 0.00000 -0.06583 -0.06343 -0.09996 D31 2.07817 0.00082 0.00000 -0.03050 -0.02968 2.04849 D32 -2.20337 0.00001 0.00000 -0.01697 -0.01734 -2.22071 D33 0.00006 0.00002 0.00000 -0.00080 -0.00068 -0.00063 D34 -3.09191 0.00070 0.00000 0.05201 0.05211 -3.03981 D35 3.09154 -0.00067 0.00000 -0.05349 -0.05337 3.03817 D36 -0.00043 0.00002 0.00000 -0.00069 -0.00058 -0.00101 D37 0.85402 0.00188 0.00000 -0.07513 -0.07616 0.77786 D38 -3.05554 0.00020 0.00000 0.02782 0.02896 -3.02658 D39 -1.07110 0.00129 0.00000 -0.04610 -0.04596 -1.11705 D40 -1.09249 0.00099 0.00000 -0.08883 -0.08709 -1.17958 D41 -2.33467 0.00124 0.00000 -0.12569 -0.12717 -2.46184 D42 0.03895 -0.00045 0.00000 -0.02274 -0.02205 0.01690 D43 2.02340 0.00065 0.00000 -0.09667 -0.09697 1.92643 D44 2.00200 0.00034 0.00000 -0.13939 -0.13810 1.86390 D45 -0.81483 -0.00173 0.00000 0.07284 0.07372 -0.74111 D46 -2.93736 -0.00137 0.00000 0.08078 0.08147 -2.85589 D47 1.31004 -0.00152 0.00000 0.08924 0.08983 1.39987 D48 3.08377 0.00002 0.00000 -0.03343 -0.03320 3.05057 D49 0.96124 0.00038 0.00000 -0.02549 -0.02544 0.93579 D50 -1.07454 0.00023 0.00000 -0.01703 -0.01709 -1.09163 D51 1.11902 -0.00184 0.00000 0.01156 0.01221 1.13122 D52 -1.00351 -0.00148 0.00000 0.01950 0.01996 -0.98355 D53 -3.03930 -0.00163 0.00000 0.02796 0.02832 -3.01098 D54 1.54739 0.00144 0.00000 0.02702 0.02651 1.57390 D55 -0.57514 0.00180 0.00000 0.03496 0.03426 -0.54088 D56 -2.61092 0.00165 0.00000 0.04342 0.04262 -2.56831 D57 0.98516 0.00055 0.00000 0.03677 0.03637 1.02152 D58 -0.99123 0.00129 0.00000 0.05421 0.05408 -0.93715 D59 -3.10662 0.00014 0.00000 0.07124 0.07149 -3.03512 D60 -1.07452 -0.00036 0.00000 0.00963 0.00905 -1.06547 D61 -3.05091 0.00038 0.00000 0.02706 0.02676 -3.02415 D62 1.11689 -0.00077 0.00000 0.04410 0.04417 1.16106 D63 3.11346 -0.00023 0.00000 0.01717 0.01735 3.13082 D64 1.13708 0.00052 0.00000 0.03460 0.03507 1.17214 D65 -0.97831 -0.00064 0.00000 0.05164 0.05248 -0.92583 D66 0.04503 0.00031 0.00000 0.09012 0.08721 0.13224 D67 -2.07186 -0.00088 0.00000 0.04455 0.04403 -2.02783 D68 2.20785 -0.00002 0.00000 0.03238 0.03340 2.24125 D69 -0.00446 -0.00005 0.00000 -0.00497 -0.00496 -0.00942 D70 -2.12408 0.00027 0.00000 -0.00069 -0.00073 -2.12481 D71 2.11019 -0.00004 0.00000 0.00995 0.00982 2.12001 D72 2.11433 -0.00031 0.00000 -0.00992 -0.00989 2.10444 D73 -0.00528 0.00001 0.00000 -0.00565 -0.00566 -0.01094 D74 -2.05420 -0.00030 0.00000 0.00500 0.00489 -2.04931 D75 -2.12040 0.00000 0.00000 -0.02113 -0.02096 -2.14136 D76 2.04317 0.00032 0.00000 -0.01686 -0.01673 2.02644 D77 -0.00574 0.00001 0.00000 -0.00621 -0.00619 -0.01193 D78 -2.00359 0.00009 0.00000 0.05118 0.05167 -1.95193 D79 1.14856 0.00090 0.00000 0.05247 0.05260 1.20116 D80 0.01490 0.00067 0.00000 0.03483 0.03470 0.04960 D81 -3.11613 0.00148 0.00000 0.03611 0.03563 -3.08050 D82 2.28352 -0.00526 0.00000 0.14125 0.14258 2.42610 D83 -0.84751 -0.00445 0.00000 0.14253 0.14351 -0.70399 D84 -0.00354 0.00001 0.00000 -0.01017 -0.01008 -0.01362 D85 2.00334 -0.00239 0.00000 -0.05354 -0.05383 1.94952 D86 -2.04397 -0.00645 0.00000 0.03733 0.03772 -2.00626 D87 -2.01043 0.00241 0.00000 0.03923 0.03959 -1.97084 D88 -0.00355 0.00001 0.00000 -0.00414 -0.00416 -0.00771 D89 2.23232 -0.00405 0.00000 0.08673 0.08738 2.31970 D90 2.03800 0.00646 0.00000 -0.05565 -0.05560 1.98240 D91 -2.23830 0.00406 0.00000 -0.09902 -0.09935 -2.33765 D92 -0.00243 0.00000 0.00000 -0.00815 -0.00781 -0.01024 D93 2.03761 0.00025 0.00000 -0.07843 -0.07977 1.95784 D94 -2.08858 -0.00418 0.00000 0.01178 0.01459 -2.07398 D95 -0.02087 -0.00116 0.00000 -0.05324 -0.05274 -0.07361 D96 3.11225 -0.00180 0.00000 -0.05426 -0.05347 3.05878 D97 0.01847 0.00116 0.00000 0.05047 0.04998 0.06845 D98 -3.11499 0.00189 0.00000 0.05263 0.05194 -3.06305 D99 2.00403 0.00011 0.00000 -0.05105 -0.05155 1.95247 D100 -0.00879 -0.00070 0.00000 -0.02771 -0.02755 -0.03633 D101 -2.28114 0.00532 0.00000 -0.13613 -0.13707 -2.41822 D102 -1.14771 -0.00079 0.00000 -0.05376 -0.05402 -1.20173 D103 3.12266 -0.00160 0.00000 -0.03043 -0.03001 3.09265 D104 0.85031 0.00442 0.00000 -0.13884 -0.13954 0.71077 D105 2.08358 0.00439 0.00000 -0.01989 -0.02284 2.06074 D106 -2.04021 -0.00014 0.00000 0.06898 0.07008 -1.97013 Item Value Threshold Converged? Maximum Force 0.039248 0.000450 NO RMS Force 0.005014 0.000300 NO Maximum Displacement 0.314798 0.001800 NO RMS Displacement 0.046358 0.001200 NO Predicted change in Energy= 1.862064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224222 1.323682 0.162736 2 6 0 0.887486 0.672051 1.425955 3 6 0 0.894305 -0.680003 1.424139 4 6 0 1.236652 -1.324546 0.159452 5 6 0 2.407713 -0.752675 -0.576773 6 6 0 2.405411 0.766790 -0.569068 7 1 0 1.120085 2.422309 0.123029 8 1 0 0.557919 1.278125 2.279791 9 1 0 0.571712 -1.291571 2.276747 10 1 0 1.138558 -2.422884 0.109559 11 1 0 2.387471 -1.116721 -1.639353 12 1 0 3.358143 -1.142188 -0.123454 13 1 0 2.395657 1.142485 -1.627501 14 1 0 3.348972 1.155143 -0.100602 15 6 0 -0.183375 0.736510 -0.887548 16 6 0 -1.418244 1.140940 -0.144220 17 8 0 -2.090848 0.007497 0.335022 18 6 0 -1.425600 -1.136563 -0.129720 19 6 0 -0.192076 -0.750193 -0.884220 20 1 0 0.024105 1.295817 -1.812363 21 8 0 -1.939995 2.214864 0.108329 22 8 0 -1.952428 -2.203614 0.140857 23 1 0 -0.001483 -1.324011 -1.804810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460732 0.000000 3 C 2.390552 1.352073 0.000000 4 C 2.648260 2.390052 1.460161 0.000000 5 C 2.501756 2.889958 2.509848 1.496813 0.000000 6 C 1.496955 2.508622 2.889555 2.504082 1.519486 7 H 1.104265 2.194338 3.371677 3.748845 3.496889 8 H 2.219900 1.097714 2.163230 3.424969 3.963060 9 H 3.425546 2.163186 1.097735 2.219498 3.435679 10 H 3.747923 3.372619 2.196682 1.103838 2.207126 11 H 3.249038 3.853022 3.435878 2.145525 1.123395 12 H 3.273536 3.434570 2.946041 2.148026 1.122735 13 H 2.147101 3.437947 3.858501 3.259254 2.166981 14 H 2.147630 2.936437 3.423155 3.267779 2.180017 15 C 1.851809 2.550137 2.917500 2.713050 3.004662 16 C 2.666504 2.828728 3.335186 3.635837 4.290784 17 O 3.570955 3.240717 3.251149 3.588512 4.652557 18 C 3.627657 3.322888 2.829291 2.684501 3.878340 19 C 2.720842 2.919786 2.552190 1.860215 2.617907 20 H 2.311293 3.408991 3.890510 3.496374 3.377069 21 O 3.287771 3.480095 4.259680 4.756167 5.308316 22 O 4.746936 4.240995 3.474491 3.308071 4.650919 23 H 3.519072 3.900305 3.412227 2.321918 2.763825 6 7 8 9 10 6 C 0.000000 7 H 2.207216 0.000000 8 H 3.433757 2.505356 0.000000 9 H 3.962066 4.328062 2.569735 0.000000 10 H 3.498495 4.845246 4.329494 2.509559 0.000000 11 H 2.166437 4.151746 4.943910 4.320116 2.514864 12 H 2.179556 4.216075 4.413021 3.680690 2.573137 13 H 1.123175 2.515827 4.320024 4.949198 4.160473 14 H 1.122758 2.573647 3.670337 4.399020 4.210983 15 C 2.608478 2.358429 3.297712 3.833541 3.567002 16 C 3.865335 2.855948 3.130474 3.967130 4.393459 17 O 4.648682 4.023226 3.523151 3.542189 4.048042 18 C 4.300282 4.382917 3.945987 3.131193 2.878677 19 C 3.024483 3.577861 3.832433 3.296692 2.357133 20 H 2.737932 2.493170 4.126863 4.869834 4.331804 21 O 4.630155 3.067138 3.439812 4.827608 5.566525 22 O 5.321470 5.553360 4.795768 3.430033 3.098911 23 H 3.419304 4.359975 4.875245 4.121737 2.484356 11 12 13 14 15 11 H 0.000000 12 H 1.800224 0.000000 13 H 2.259253 2.899701 0.000000 14 H 2.907509 2.297463 1.800108 0.000000 15 C 3.257134 4.081139 2.713623 3.643077 0.000000 16 C 4.670752 5.294051 4.092184 4.767436 1.496998 17 O 5.021689 5.587797 5.026771 5.576603 2.380040 18 C 4.101085 4.783751 4.694616 5.296159 2.371883 19 C 2.712680 3.651915 3.291058 4.096753 1.486733 20 H 3.381682 4.462297 2.383684 3.742280 1.100525 21 O 5.734180 6.276447 4.791762 5.398132 2.502602 22 O 4.815102 5.422052 5.764487 6.280477 3.582108 23 H 2.403631 3.761264 3.444027 4.502896 2.262786 16 17 18 19 20 16 C 0.000000 17 O 1.402413 0.000000 18 C 2.277561 1.402645 0.000000 19 C 2.372230 2.380332 1.496707 0.000000 20 H 2.210669 3.277813 3.293843 2.257065 0.000000 21 O 1.220376 2.224099 3.399019 3.582170 2.896791 22 O 3.398921 2.223932 1.220393 2.502409 4.468531 23 H 3.292530 3.273720 2.206621 1.101398 2.619964 21 22 23 21 O 0.000000 22 O 4.418616 0.000000 23 H 4.465598 2.892319 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 -1.195024 -1.319918 0.208369 2 6 0 -0.793459 -0.661039 1.448676 3 6 0 -0.798999 0.690987 1.438883 4 6 0 -1.204938 1.328255 0.189414 5 6 0 -2.412699 0.753451 -0.482421 6 6 0 -2.411536 -0.765940 -0.465485 7 1 0 -1.094161 -2.418903 0.170155 8 1 0 -0.421261 -1.262329 2.288256 9 1 0 -0.432602 1.307317 2.270094 10 1 0 -1.108417 2.426138 0.127805 11 1 0 -2.446467 1.110983 -1.546868 12 1 0 -3.338305 1.146977 0.016505 13 1 0 -2.456313 -1.148097 -1.520697 14 1 0 -3.330291 -1.150181 0.053007 15 6 0 0.157599 -0.741024 -0.916126 16 6 0 1.428465 -1.142543 -0.234448 17 8 0 2.125843 -0.007087 0.202777 18 6 0 1.438848 1.134994 -0.234371 19 6 0 0.167958 0.745660 -0.922405 20 1 0 -0.097476 -1.305687 -1.825657 21 8 0 1.961369 -2.215595 -0.002303 22 8 0 1.979900 2.202979 0.002331 23 1 0 -0.068896 1.314103 -1.835559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2897975 0.8824957 0.6620124 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7761128252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.001257 -0.011030 0.001044 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.962962246210E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9980 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 -0.051524504 -0.016586105 -0.033142540 2 6 0.004073107 -0.002214745 0.006303964 3 6 0.004088412 0.002079041 0.006271356 4 6 -0.052370577 0.015365109 -0.032965139 5 6 0.004917157 -0.002116591 -0.001800682 6 6 0.005256442 0.001955572 -0.001221498 7 1 0.001503286 0.002020202 0.001684752 8 1 0.001680356 0.000262404 0.000368110 9 1 0.001637663 -0.000258345 0.000348514 10 1 0.001913636 -0.002227780 0.002196194 11 1 0.000230483 -0.000829343 0.000108045 12 1 -0.000150572 0.000576216 0.000998633 13 1 0.000179638 0.000827067 0.000095002 14 1 -0.000086194 -0.000651558 0.000910338 15 6 0.043807594 0.023755883 0.031582339 16 6 -0.001432985 0.000413873 -0.002522805 17 8 -0.001751973 -0.000054920 -0.001940092 18 6 -0.001041617 -0.000566219 -0.001942606 19 6 0.045169181 -0.022650875 0.031724067 20 1 -0.003543191 -0.003114289 -0.004778384 21 8 0.000220544 0.001332005 0.000956493 22 8 0.000191161 -0.001273913 0.000862214 23 1 -0.002967047 0.003957309 -0.004096277 ------------------------------------------------------------------- Cartesian Forces: Max 0.052370577 RMS 0.014971244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032488293 RMS 0.004339593 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 --- 0.00152 0.00255 0.00341 0.00859 0.00867 Eigenvalues --- 0.01195 0.01400 0.01546 0.01606 0.01684 Eigenvalues --- 0.02058 0.02195 0.02442 0.02968 0.03156 Eigenvalues --- 0.03245 0.03299 0.03328 0.03391 0.03524 Eigenvalues --- 0.03692 0.03855 0.04394 0.04613 0.04918 Eigenvalues --- 0.05344 0.06424 0.06434 0.06982 0.07087 Eigenvalues --- 0.09316 0.09771 0.10508 0.10518 0.10724 Eigenvalues --- 0.13476 0.14721 0.16569 0.16664 0.21195 Eigenvalues --- 0.25418 0.25851 0.30229 0.30648 0.32148 Eigenvalues --- 0.32224 0.32861 0.32960 0.33952 0.34377 Eigenvalues --- 0.35570 0.35875 0.37628 0.37698 0.39279 Eigenvalues --- 0.39655 0.40817 0.41003 0.50323 0.56664 Eigenvalues --- 0.68446 1.18464 1.193141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D77 D74 D76 D73 D71 1 0.19554 0.19284 0.19142 0.18872 0.17718 D75 D70 D72 D69 D20 1 0.17531 0.17307 0.17261 0.15695 -0.13945 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04698 -0.04698 -0.04014 0.00255 2 R2 0.03366 -0.03366 -0.00086 0.00152 3 R3 0.01095 -0.01095 -0.00059 0.00341 4 R4 -0.27586 0.27586 0.00222 0.00859 5 R5 -0.01488 0.01488 0.00026 0.00867 6 R6 -0.01782 0.01782 -0.00044 0.01195 7 R7 -0.00338 0.00338 -0.00559 0.01400 8 R8 0.04621 -0.04621 0.00258 0.01546 9 R9 -0.00339 0.00339 0.00007 0.01606 10 R10 0.03236 -0.03236 -0.00468 0.01684 11 R11 0.01124 -0.01124 0.00023 0.02058 12 R12 -0.28194 0.28194 -0.00030 0.02195 13 R13 -0.02968 0.02968 -0.00709 0.02442 14 R14 0.00703 -0.00703 -0.00017 0.02968 15 R15 -0.00344 0.00344 0.00110 0.03156 16 R16 -0.00296 0.00296 -0.00002 0.03245 17 R17 -0.00324 0.00324 -0.00045 0.03299 18 R18 -0.00301 0.00301 -0.00001 0.03328 19 R19 0.01042 -0.01042 0.00107 0.03391 20 R20 0.06041 -0.06041 -0.00025 0.03524 21 R21 0.02399 -0.02399 0.00540 0.03692 22 R22 -0.00274 0.00274 -0.00031 0.03855 23 R23 0.00003 -0.00003 -0.00285 0.04394 24 R24 -0.00314 0.00314 -0.00008 0.04613 25 R25 0.01030 -0.01030 0.00203 0.04918 26 R26 0.00002 -0.00002 0.00013 0.05344 27 R27 0.02153 -0.02153 -0.00385 0.06424 28 A1 -0.07306 0.07306 0.00355 0.06434 29 A2 -0.02585 0.02585 0.00030 0.06982 30 A3 0.11370 -0.11370 0.00001 0.07087 31 A4 0.11188 -0.11188 -0.01169 0.09316 32 A5 -0.02009 0.02009 -0.00986 0.09771 33 A6 0.02926 -0.02926 0.00189 0.10508 34 A7 0.01913 -0.01913 0.00059 0.10518 35 A8 0.03723 -0.03723 -0.00007 0.10724 36 A9 0.04637 -0.04637 -0.00023 0.13476 37 A10 -0.01865 0.01865 0.00011 0.14721 38 A11 -0.00205 0.00205 0.00001 0.16569 39 A12 0.02401 -0.02401 0.00317 0.16664 40 A13 -0.01967 0.01967 -0.00077 0.21195 41 A14 0.02448 -0.02448 0.00017 0.25418 42 A15 -0.00151 0.00151 0.00620 0.25851 43 A16 -0.07132 0.07132 0.00053 0.30229 44 A17 -0.02865 0.02865 0.00004 0.30648 45 A18 0.11411 -0.11411 0.00000 0.32148 46 A19 0.11593 -0.11593 -0.00029 0.32224 47 A20 -0.01936 0.01936 0.00174 0.32861 48 A21 0.02139 -0.02139 -0.00015 0.32960 49 A22 0.00073 -0.00073 0.00004 0.33952 50 A23 0.04838 -0.04838 0.00060 0.34377 51 A24 0.06560 -0.06560 0.00001 0.35570 52 A25 -0.02095 0.02095 0.00049 0.35875 53 A26 0.00435 -0.00435 0.00006 0.37628 54 A27 -0.00113 0.00113 -0.00001 0.37698 55 A28 0.00934 -0.00934 -0.00214 0.39279 56 A29 0.00222 -0.00222 -0.00008 0.39655 57 A30 0.00775 -0.00775 -0.00109 0.40817 58 A31 -0.01842 0.01842 0.00001 0.41003 59 A32 0.00272 -0.00272 0.00094 0.50323 60 A33 -0.00089 0.00089 0.00204 0.56664 61 A34 0.00857 -0.00857 -0.00011 0.68446 62 A35 0.00143 -0.00143 -0.00002 1.18464 63 A36 0.00797 -0.00797 0.00128 1.19314 64 A37 0.04895 -0.04895 0.000001000.00000 65 A38 -0.00445 0.00445 0.000001000.00000 66 A39 0.13039 -0.13039 0.000001000.00000 67 A40 -0.01055 0.01055 0.000001000.00000 68 A41 -0.05087 0.05087 0.000001000.00000 69 A42 -0.08275 0.08275 0.000001000.00000 70 A43 0.00708 -0.00708 0.000001000.00000 71 A44 -0.00602 0.00602 0.000001000.00000 72 A45 -0.00111 0.00111 0.000001000.00000 73 A46 0.00963 -0.00963 0.000001000.00000 74 A47 0.00661 -0.00661 0.000001000.00000 75 A48 -0.00082 0.00082 0.000001000.00000 76 A49 -0.00587 0.00587 0.000001000.00000 77 A50 0.01738 -0.01738 0.000001000.00000 78 A51 0.03254 -0.03254 0.000001000.00000 79 A52 0.12572 -0.12572 0.000001000.00000 80 A53 -0.00987 0.00987 0.000001000.00000 81 A54 -0.09235 0.09235 0.000001000.00000 82 A55 -0.04285 0.04285 0.000001000.00000 83 A56 -0.12623 0.12623 0.000001000.00000 84 A57 -0.12294 0.12294 0.000001000.00000 85 D1 -0.14054 0.14054 0.000001000.00000 86 D2 -0.17770 0.17770 0.000001000.00000 87 D3 0.03657 -0.03657 0.000001000.00000 88 D4 -0.00059 0.00059 0.000001000.00000 89 D5 -0.06670 0.06670 0.000001000.00000 90 D6 -0.10386 0.10386 0.000001000.00000 91 D7 -0.09403 0.09403 0.000001000.00000 92 D8 -0.13119 0.13119 0.000001000.00000 93 D9 0.13138 -0.13138 0.000001000.00000 94 D10 0.13202 -0.13202 0.000001000.00000 95 D11 0.14261 -0.14261 0.000001000.00000 96 D12 -0.04451 0.04451 0.000001000.00000 97 D13 -0.04387 0.04387 0.000001000.00000 98 D14 -0.03328 0.03328 0.000001000.00000 99 D15 0.00828 -0.00828 0.000001000.00000 100 D16 0.00891 -0.00891 0.000001000.00000 101 D17 0.01950 -0.01950 0.000001000.00000 102 D18 0.01693 -0.01693 0.000001000.00000 103 D19 0.01756 -0.01756 0.000001000.00000 104 D20 0.02815 -0.02815 0.000001000.00000 105 D21 0.03664 -0.03664 0.000001000.00000 106 D22 0.02729 -0.02729 0.000001000.00000 107 D23 0.05244 -0.05244 0.000001000.00000 108 D24 0.00643 -0.00643 0.000001000.00000 109 D25 -0.00292 0.00292 0.000001000.00000 110 D26 0.02223 -0.02223 0.000001000.00000 111 D27 0.00954 -0.00954 0.000001000.00000 112 D28 0.00018 -0.00018 0.000001000.00000 113 D29 0.02534 -0.02534 0.000001000.00000 114 D30 0.05883 -0.05883 0.000001000.00000 115 D31 0.03219 -0.03219 0.000001000.00000 116 D32 0.00834 -0.00834 0.000001000.00000 117 D33 0.00073 -0.00073 0.000001000.00000 118 D34 -0.03637 0.03637 0.000001000.00000 119 D35 0.03776 -0.03776 0.000001000.00000 120 D36 0.00067 -0.00067 0.000001000.00000 121 D37 0.14293 -0.14293 0.000001000.00000 122 D38 -0.03895 0.03895 0.000001000.00000 123 D39 0.07698 -0.07698 0.000001000.00000 124 D40 0.11742 -0.11742 0.000001000.00000 125 D41 0.18014 -0.18014 0.000001000.00000 126 D42 -0.00174 0.00174 0.000001000.00000 127 D43 0.11419 -0.11419 0.000001000.00000 128 D44 0.15463 -0.15463 0.000001000.00000 129 D45 -0.13745 0.13745 0.000001000.00000 130 D46 -0.13857 0.13857 0.000001000.00000 131 D47 -0.14966 0.14966 0.000001000.00000 132 D48 0.04394 -0.04394 0.000001000.00000 133 D49 0.04283 -0.04283 0.000001000.00000 134 D50 0.03174 -0.03174 0.000001000.00000 135 D51 -0.01763 0.01763 0.000001000.00000 136 D52 -0.01875 0.01875 0.000001000.00000 137 D53 -0.02983 0.02983 0.000001000.00000 138 D54 -0.02986 0.02986 0.000001000.00000 139 D55 -0.03098 0.03098 0.000001000.00000 140 D56 -0.04206 0.04206 0.000001000.00000 141 D57 -0.04793 0.04793 0.000001000.00000 142 D58 -0.05928 0.05928 0.000001000.00000 143 D59 -0.07794 0.07794 0.000001000.00000 144 D60 -0.01728 0.01728 0.000001000.00000 145 D61 -0.02863 0.02863 0.000001000.00000 146 D62 -0.04730 0.04730 0.000001000.00000 147 D63 -0.02195 0.02195 0.000001000.00000 148 D64 -0.03329 0.03329 0.000001000.00000 149 D65 -0.05196 0.05196 0.000001000.00000 150 D66 -0.08783 0.08783 0.000001000.00000 151 D67 -0.05097 0.05097 0.000001000.00000 152 D68 -0.02886 0.02886 0.000001000.00000 153 D69 0.00309 -0.00309 0.000001000.00000 154 D70 0.00583 -0.00583 0.000001000.00000 155 D71 -0.00973 0.00973 0.000001000.00000 156 D72 0.00132 -0.00132 0.000001000.00000 157 D73 0.00406 -0.00406 0.000001000.00000 158 D74 -0.01150 0.01150 0.000001000.00000 159 D75 0.01747 -0.01747 0.000001000.00000 160 D76 0.02022 -0.02022 0.000001000.00000 161 D77 0.00466 -0.00466 0.000001000.00000 162 D78 -0.03560 0.03560 0.000001000.00000 163 D79 -0.02894 0.02894 0.000001000.00000 164 D80 -0.02423 0.02423 0.000001000.00000 165 D81 -0.01757 0.01757 0.000001000.00000 166 D82 -0.19863 0.19863 0.000001000.00000 167 D83 -0.19197 0.19197 0.000001000.00000 168 D84 0.01212 -0.01212 0.000001000.00000 169 D85 0.05195 -0.05195 0.000001000.00000 170 D86 -0.11092 0.11092 0.000001000.00000 171 D87 -0.03677 0.03677 0.000001000.00000 172 D88 0.00305 -0.00305 0.000001000.00000 173 D89 -0.15981 0.15981 0.000001000.00000 174 D90 0.12872 -0.12872 0.000001000.00000 175 D91 0.16854 -0.16854 0.000001000.00000 176 D92 0.00568 -0.00568 0.000001000.00000 177 D93 0.11534 -0.11534 0.000001000.00000 178 D94 -0.05179 0.05179 0.000001000.00000 179 D95 0.03607 -0.03607 0.000001000.00000 180 D96 0.03069 -0.03069 0.000001000.00000 181 D97 -0.03418 0.03418 0.000001000.00000 182 D98 -0.02773 0.02773 0.000001000.00000 183 D99 0.04811 -0.04811 0.000001000.00000 184 D100 0.01904 -0.01904 0.000001000.00000 185 D101 0.19887 -0.19887 0.000001000.00000 186 D102 0.04012 -0.04012 0.000001000.00000 187 D103 0.01105 -0.01105 0.000001000.00000 188 D104 0.19087 -0.19087 0.000001000.00000 189 D105 0.07205 -0.07205 0.000001000.00000 190 D106 -0.09570 0.09570 0.000001000.00000 RFO step: Lambda0=4.143829569D-02 Lambda=-8.35169787D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.04967594 RMS(Int)= 0.00220572 Iteration 2 RMS(Cart)= 0.00232700 RMS(Int)= 0.00101592 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00101591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76038 0.00417 0.00000 -0.01831 -0.01736 2.74302 R2 2.82883 0.00346 0.00000 -0.01429 -0.01427 2.81457 R3 2.08676 0.00181 0.00000 -0.00198 -0.00198 2.08477 R4 3.49941 -0.03249 0.00000 0.07056 0.07016 3.56957 R5 4.36771 -0.01443 0.00000 -0.08302 -0.08326 4.28445 R6 2.55505 -0.00290 0.00000 0.00994 0.01154 2.56658 R7 2.07438 -0.00007 0.00000 0.00129 0.00129 2.07567 R8 2.75930 0.00377 0.00000 -0.01867 -0.01818 2.74112 R9 2.07442 -0.00007 0.00000 0.00121 0.00121 2.07562 R10 2.82857 0.00331 0.00000 -0.01320 -0.01344 2.81513 R11 2.08595 0.00195 0.00000 -0.00171 -0.00171 2.08424 R12 3.51530 -0.03239 0.00000 0.06709 0.06596 3.58126 R13 4.38779 -0.01508 0.00000 -0.08057 -0.08073 4.30706 R14 2.87141 -0.00014 0.00000 -0.00825 -0.00853 2.86289 R15 2.12291 0.00016 0.00000 0.00304 0.00304 2.12595 R16 2.12166 0.00008 0.00000 0.00069 0.00069 2.12235 R17 2.12249 0.00019 0.00000 0.00287 0.00287 2.12536 R18 2.12171 0.00008 0.00000 0.00067 0.00067 2.12238 R19 2.82892 0.00017 0.00000 -0.00208 -0.00185 2.82707 R20 2.80952 0.00825 0.00000 -0.02158 -0.02189 2.78763 R21 2.07969 0.00731 0.00000 -0.01073 -0.00981 2.06988 R22 2.65018 0.00234 0.00000 0.00099 0.00018 2.65036 R23 2.30618 0.00128 0.00000 0.00009 0.00009 2.30627 R24 2.65061 0.00232 0.00000 0.00109 0.00028 2.65089 R25 2.82837 0.00017 0.00000 -0.00124 -0.00095 2.82742 R26 2.30621 0.00122 0.00000 0.00009 0.00009 2.30630 R27 2.08134 0.00703 0.00000 -0.00835 -0.00721 2.07413 A1 2.02495 -0.00049 0.00000 0.04633 0.04466 2.06961 A2 2.04112 -0.00095 0.00000 0.01117 0.00891 2.05004 A3 1.74548 0.00172 0.00000 -0.07025 -0.06910 1.67638 A4 2.23181 0.00480 0.00000 -0.05693 -0.05767 2.17415 A5 2.01191 -0.00082 0.00000 0.00423 0.00313 2.01505 A6 1.77681 0.00024 0.00000 -0.01088 -0.01004 1.76676 A7 1.55827 -0.00153 0.00000 -0.00930 -0.00774 1.55053 A8 1.79608 0.00148 0.00000 -0.01210 -0.01254 1.78354 A9 1.50304 -0.00028 0.00000 -0.02864 -0.02847 1.47457 A10 2.03060 -0.00069 0.00000 0.00640 0.00518 2.03578 A11 2.08928 0.00017 0.00000 0.00143 0.00125 2.09053 A12 2.15877 0.00044 0.00000 -0.01303 -0.01315 2.14561 A13 2.03058 -0.00095 0.00000 0.00510 0.00342 2.03400 A14 2.15866 0.00057 0.00000 -0.01255 -0.01255 2.14611 A15 2.08943 0.00030 0.00000 0.00216 0.00223 2.09166 A16 2.02729 -0.00020 0.00000 0.04715 0.04576 2.07305 A17 2.04602 -0.00104 0.00000 0.01376 0.01090 2.05692 A18 1.74120 0.00159 0.00000 -0.07308 -0.07205 1.66915 A19 2.22382 0.00468 0.00000 -0.06252 -0.06447 2.15935 A20 2.01247 -0.00098 0.00000 0.00071 -0.00022 2.01224 A21 1.77928 -0.00002 0.00000 -0.00236 -0.00149 1.77778 A22 1.57180 -0.00184 0.00000 0.01298 0.01540 1.58720 A23 1.78606 0.00186 0.00000 -0.01915 -0.01957 1.76649 A24 1.48530 0.00008 0.00000 -0.04896 -0.04912 1.43618 A25 1.95884 -0.00107 0.00000 0.00958 0.00856 1.96740 A26 1.90427 0.00027 0.00000 -0.00553 -0.00523 1.89904 A27 1.90832 -0.00001 0.00000 0.00337 0.00358 1.91190 A28 1.90585 0.00033 0.00000 -0.00895 -0.00843 1.89743 A29 1.92427 0.00055 0.00000 0.00672 0.00675 1.93103 A30 1.85952 -0.00003 0.00000 -0.00619 -0.00633 1.85319 A31 1.95593 -0.00116 0.00000 0.00587 0.00516 1.96109 A32 1.90646 0.00014 0.00000 -0.00388 -0.00367 1.90279 A33 1.90760 0.00023 0.00000 0.00428 0.00442 1.91201 A34 1.90681 0.00044 0.00000 -0.00817 -0.00781 1.89900 A35 1.92488 0.00045 0.00000 0.00750 0.00752 1.93240 A36 1.85959 -0.00005 0.00000 -0.00636 -0.00645 1.85314 A37 1.83354 -0.00167 0.00000 -0.03340 -0.03326 1.80028 A38 1.89679 0.00094 0.00000 0.00730 0.00649 1.90329 A39 1.74382 0.00595 0.00000 -0.08453 -0.08288 1.66094 A40 1.83819 -0.00020 0.00000 0.00349 0.00296 1.84114 A41 2.02137 -0.00093 0.00000 0.02595 0.02049 2.04186 A42 2.10737 -0.00345 0.00000 0.06132 0.06082 2.16819 A43 1.92513 -0.00080 0.00000 -0.00284 -0.00269 1.92244 A44 2.33667 0.00004 0.00000 0.00119 0.00110 2.33777 A45 2.02134 0.00076 0.00000 0.00160 0.00153 2.02287 A46 1.89496 0.00199 0.00000 -0.00534 -0.00642 1.88854 A47 1.92554 -0.00069 0.00000 -0.00213 -0.00189 1.92366 A48 2.02079 0.00071 0.00000 0.00125 0.00111 2.02190 A49 2.33679 -0.00004 0.00000 0.00079 0.00064 2.33744 A50 1.88127 0.00165 0.00000 -0.00729 -0.00787 1.87340 A51 1.84466 -0.00189 0.00000 -0.01677 -0.01700 1.82767 A52 1.74688 0.00563 0.00000 -0.08209 -0.08013 1.66675 A53 1.83806 -0.00035 0.00000 0.00230 0.00178 1.83984 A54 2.11542 -0.00365 0.00000 0.06935 0.06872 2.18414 A55 2.01471 -0.00072 0.00000 0.01610 0.01120 2.02591 A56 0.90957 -0.00902 0.00000 0.06933 0.06912 0.97868 A57 0.90880 -0.00870 0.00000 0.06679 0.06613 0.97493 D1 -0.78206 -0.00324 0.00000 0.07365 0.07443 -0.70763 D2 2.45799 -0.00241 0.00000 0.13063 0.13195 2.58994 D3 3.03379 0.00029 0.00000 -0.01587 -0.01651 3.01728 D4 -0.00934 0.00112 0.00000 0.04110 0.04100 0.03166 D5 1.11162 -0.00214 0.00000 0.03684 0.03608 1.14770 D6 -1.93151 -0.00131 0.00000 0.09382 0.09359 -1.83791 D7 1.15917 -0.00209 0.00000 0.06002 0.05874 1.21792 D8 -1.88396 -0.00126 0.00000 0.11699 0.11626 -1.76770 D9 0.75559 0.00299 0.00000 -0.06491 -0.06571 0.68988 D10 2.87117 0.00288 0.00000 -0.07403 -0.07471 2.79646 D11 -1.38369 0.00303 0.00000 -0.08143 -0.08203 -1.46572 D12 -3.04896 -0.00053 0.00000 0.02543 0.02528 -3.02368 D13 -0.93337 -0.00064 0.00000 0.01631 0.01628 -0.91710 D14 1.09495 -0.00049 0.00000 0.00891 0.00896 1.10391 D15 -1.11949 0.00102 0.00000 0.00656 0.00598 -1.11351 D16 0.99610 0.00091 0.00000 -0.00257 -0.00303 0.99307 D17 3.02443 0.00106 0.00000 -0.00997 -0.01035 3.01408 D18 -1.55904 -0.00153 0.00000 -0.01090 -0.01018 -1.56922 D19 0.55655 -0.00164 0.00000 -0.02003 -0.01919 0.53736 D20 2.58487 -0.00149 0.00000 -0.02743 -0.02651 2.55837 D21 0.96156 -0.00017 0.00000 -0.02180 -0.02214 0.93942 D22 -0.99875 0.00045 0.00000 -0.01303 -0.01250 -1.01125 D23 3.06151 0.00067 0.00000 -0.04034 -0.04028 3.02124 D24 3.04673 -0.00003 0.00000 0.00046 0.00041 3.04714 D25 1.08642 0.00059 0.00000 0.00923 0.01005 1.09647 D26 -1.13650 0.00081 0.00000 -0.01809 -0.01773 -1.15423 D27 -1.14739 -0.00028 0.00000 -0.00358 -0.00444 -1.15183 D28 -3.10771 0.00034 0.00000 0.00519 0.00520 -3.10251 D29 0.95256 0.00056 0.00000 -0.02213 -0.02257 0.92998 D30 -0.09996 0.00050 0.00000 -0.04722 -0.04555 -0.14551 D31 2.04849 0.00079 0.00000 -0.02082 -0.02021 2.02828 D32 -2.22071 0.00010 0.00000 -0.01450 -0.01466 -2.23537 D33 -0.00063 0.00006 0.00000 -0.00077 -0.00062 -0.00125 D34 -3.03981 0.00095 0.00000 0.05905 0.05923 -2.98057 D35 3.03817 -0.00082 0.00000 -0.05929 -0.05917 2.97899 D36 -0.00101 0.00006 0.00000 0.00053 0.00068 -0.00033 D37 0.77786 0.00318 0.00000 -0.07761 -0.07839 0.69947 D38 -3.02658 -0.00043 0.00000 0.01282 0.01379 -3.01279 D39 -1.11705 0.00235 0.00000 -0.04911 -0.04829 -1.16534 D40 -1.17958 0.00223 0.00000 -0.09302 -0.09139 -1.27097 D41 -2.46184 0.00236 0.00000 -0.13584 -0.13719 -2.59904 D42 0.01690 -0.00125 0.00000 -0.04541 -0.04501 -0.02811 D43 1.92643 0.00153 0.00000 -0.10734 -0.10709 1.81933 D44 1.86390 0.00140 0.00000 -0.15125 -0.15019 1.71371 D45 -0.74111 -0.00295 0.00000 0.07653 0.07726 -0.66386 D46 -2.85589 -0.00285 0.00000 0.08538 0.08593 -2.76995 D47 1.39987 -0.00297 0.00000 0.09401 0.09445 1.49432 D48 3.05057 0.00063 0.00000 -0.01668 -0.01629 3.03428 D49 0.93579 0.00072 0.00000 -0.00783 -0.00762 0.92818 D50 -1.09163 0.00060 0.00000 0.00080 0.00090 -1.09073 D51 1.13122 -0.00116 0.00000 0.00692 0.00759 1.13882 D52 -0.98355 -0.00107 0.00000 0.01576 0.01627 -0.96728 D53 -3.01098 -0.00118 0.00000 0.02440 0.02479 -2.98619 D54 1.57390 0.00137 0.00000 0.03139 0.03077 1.60466 D55 -0.54088 0.00146 0.00000 0.04024 0.03944 -0.50143 D56 -2.56831 0.00134 0.00000 0.04887 0.04796 -2.52034 D57 1.02152 -0.00041 0.00000 0.04504 0.04414 1.06567 D58 -0.93715 0.00014 0.00000 0.05334 0.05310 -0.88405 D59 -3.03512 -0.00078 0.00000 0.07697 0.07750 -2.95762 D60 -1.06547 -0.00074 0.00000 0.02023 0.01932 -1.04615 D61 -3.02415 -0.00019 0.00000 0.02853 0.02828 -2.99587 D62 1.16106 -0.00111 0.00000 0.05216 0.05268 1.21375 D63 3.13082 -0.00035 0.00000 0.02737 0.02712 -3.12524 D64 1.17214 0.00020 0.00000 0.03567 0.03608 1.20823 D65 -0.92583 -0.00073 0.00000 0.05930 0.06048 -0.86535 D66 0.13224 -0.00054 0.00000 0.09111 0.08842 0.22067 D67 -2.02783 -0.00098 0.00000 0.04710 0.04687 -1.98096 D68 2.24125 -0.00017 0.00000 0.04568 0.04681 2.28806 D69 -0.00942 -0.00015 0.00000 -0.00743 -0.00744 -0.01687 D70 -2.12481 0.00013 0.00000 -0.00078 -0.00082 -2.12563 D71 2.12001 -0.00033 0.00000 0.00742 0.00729 2.12730 D72 2.10444 -0.00028 0.00000 -0.01431 -0.01429 2.09015 D73 -0.01094 0.00000 0.00000 -0.00765 -0.00767 -0.01861 D74 -2.04931 -0.00046 0.00000 0.00054 0.00045 -2.04886 D75 -2.14136 0.00020 0.00000 -0.02320 -0.02305 -2.16441 D76 2.02644 0.00048 0.00000 -0.01655 -0.01643 2.01001 D77 -0.01193 0.00002 0.00000 -0.00835 -0.00832 -0.02024 D78 -1.95193 0.00005 0.00000 0.04359 0.04448 -1.90745 D79 1.20116 0.00091 0.00000 0.04914 0.04967 1.25083 D80 0.04960 0.00031 0.00000 0.03905 0.03900 0.08860 D81 -3.08050 0.00116 0.00000 0.04459 0.04419 -3.03630 D82 2.42610 -0.00566 0.00000 0.15347 0.15424 2.58034 D83 -0.70399 -0.00480 0.00000 0.15902 0.15943 -0.54457 D84 -0.01362 0.00002 0.00000 -0.01861 -0.01846 -0.03207 D85 1.94952 -0.00157 0.00000 -0.03970 -0.04021 1.90931 D86 -2.00626 -0.00650 0.00000 0.05281 0.05381 -1.95245 D87 -1.97084 0.00161 0.00000 0.01467 0.01529 -1.95556 D88 -0.00771 0.00002 0.00000 -0.00642 -0.00646 -0.01417 D89 2.31970 -0.00490 0.00000 0.08609 0.08756 2.40725 D90 1.98240 0.00647 0.00000 -0.08571 -0.08600 1.89640 D91 -2.33765 0.00488 0.00000 -0.10681 -0.10775 -2.44540 D92 -0.01024 -0.00004 0.00000 -0.01429 -0.01373 -0.02397 D93 1.95784 0.00121 0.00000 -0.07944 -0.07988 1.87796 D94 -2.07398 -0.00400 0.00000 0.02388 0.02759 -2.04639 D95 -0.07361 -0.00065 0.00000 -0.05728 -0.05690 -0.13051 D96 3.05878 -0.00134 0.00000 -0.06172 -0.06105 2.99772 D97 0.06845 0.00066 0.00000 0.05305 0.05269 0.12114 D98 -3.06305 0.00154 0.00000 0.06117 0.06074 -3.00231 D99 1.95247 0.00054 0.00000 -0.04233 -0.04306 1.90941 D100 -0.03633 -0.00036 0.00000 -0.02801 -0.02791 -0.06424 D101 -2.41822 0.00583 0.00000 -0.14360 -0.14360 -2.56181 D102 -1.20173 -0.00056 0.00000 -0.05248 -0.05311 -1.25485 D103 3.09265 -0.00146 0.00000 -0.03816 -0.03796 3.05469 D104 0.71077 0.00473 0.00000 -0.15375 -0.15365 0.55711 D105 2.06074 0.00460 0.00000 -0.03710 -0.04115 2.01959 D106 -1.97013 -0.00083 0.00000 0.06190 0.06170 -1.90843 Item Value Threshold Converged? Maximum Force 0.032488 0.000450 NO RMS Force 0.004340 0.000300 NO Maximum Displacement 0.321924 0.001800 NO RMS Displacement 0.049710 0.001200 NO Predicted change in Energy= 1.747629D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256656 1.328375 0.170308 2 6 0 0.832856 0.669011 1.392034 3 6 0 0.843567 -0.689113 1.386347 4 6 0 1.276166 -1.328713 0.158408 5 6 0 2.423745 -0.743108 -0.589480 6 6 0 2.421387 0.771770 -0.572606 7 1 0 1.139779 2.424072 0.116721 8 1 0 0.387564 1.259301 2.204284 9 1 0 0.408118 -1.293577 2.193459 10 1 0 1.176057 -2.424654 0.085285 11 1 0 2.376435 -1.092267 -1.657882 12 1 0 3.387058 -1.142164 -0.172182 13 1 0 2.392787 1.146093 -1.632793 14 1 0 3.374249 1.165644 -0.127296 15 6 0 -0.181867 0.721360 -0.892830 16 6 0 -1.385071 1.142233 -0.109730 17 8 0 -2.019427 0.019565 0.441848 18 6 0 -1.402860 -1.129908 -0.074269 19 6 0 -0.200354 -0.753626 -0.881129 20 1 0 0.079122 1.327333 -1.767153 21 8 0 -1.910464 2.219075 0.122239 22 8 0 -1.943148 -2.190355 0.195945 23 1 0 0.022004 -1.395101 -1.743540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451545 0.000000 3 C 2.391579 1.358178 0.000000 4 C 2.657187 2.389405 1.450539 0.000000 5 C 2.496080 2.907130 2.530567 1.489701 0.000000 6 C 1.489405 2.528596 2.908812 2.501587 1.514973 7 H 1.103215 2.191088 3.375146 3.755494 3.489745 8 H 2.212950 1.098398 2.161776 3.416583 3.995096 9 H 3.418741 2.162044 1.098373 2.212730 3.480017 10 H 3.754858 3.375818 2.194406 1.102931 2.199916 11 H 3.233526 3.845350 3.432134 2.136681 1.125003 12 H 3.280164 3.500153 3.017220 2.144750 1.123100 13 H 2.138970 3.436651 3.857884 3.252677 2.158365 14 H 2.144586 3.002280 3.483618 3.271910 2.181835 15 C 1.888936 2.500602 2.869773 2.726493 3.004314 16 C 2.663042 2.720006 3.249446 3.641380 4.276886 17 O 3.538283 3.075736 3.096940 3.571992 4.624618 18 C 3.629876 3.222512 2.715535 2.696450 3.880459 19 C 2.750115 2.873794 2.497074 1.895119 2.640278 20 H 2.267232 3.313904 3.820339 3.492174 3.342289 21 O 3.290335 3.397187 4.200025 4.768932 5.297777 22 O 4.756140 4.160865 3.381799 3.332839 4.667030 23 H 3.550283 3.840555 3.312035 2.279196 2.743230 6 7 8 9 10 6 C 0.000000 7 H 2.201771 0.000000 8 H 3.476382 2.506080 0.000000 9 H 3.996251 4.320774 2.552984 0.000000 10 H 3.492963 4.848964 4.322430 2.512661 0.000000 11 H 2.157424 4.128338 4.939818 4.329852 2.500958 12 H 2.180826 4.225136 4.517918 3.807002 2.568968 13 H 1.124692 2.502810 4.330922 4.952888 4.145173 14 H 1.123114 2.576052 3.790161 4.497956 4.215149 15 C 2.623359 2.380162 3.194644 3.732725 3.563435 16 C 3.852352 2.840644 2.917293 3.801759 4.395462 17 O 4.616899 3.983459 3.230593 3.268862 4.038869 18 C 4.299951 4.374045 3.755761 2.906720 2.890092 19 C 3.048860 3.590185 3.730590 3.180390 2.370822 20 H 2.687340 2.424213 3.983977 4.760657 4.325760 21 O 4.619787 3.057128 3.246076 4.690895 5.576037 22 O 5.330480 5.550104 4.622312 3.212900 3.129948 23 H 3.438525 4.392730 4.771247 3.957190 2.395082 11 12 13 14 15 11 H 0.000000 12 H 1.797541 0.000000 13 H 2.238560 2.891034 0.000000 14 H 2.904563 2.308280 1.797267 0.000000 15 C 3.227918 4.090144 2.712339 3.664613 0.000000 16 C 4.640979 5.291085 4.073321 4.759410 1.496021 17 O 4.996863 5.563877 5.004082 5.543390 2.377081 18 C 4.097842 4.790934 4.692133 5.300296 2.363908 19 C 2.712538 3.677376 3.301259 4.126700 1.475149 20 H 3.338270 4.425470 2.324639 3.684173 1.095334 21 O 5.701869 6.280792 4.769632 5.394458 2.502311 22 O 4.827138 5.444751 5.768578 6.296183 3.572902 23 H 2.375371 3.722463 3.477146 4.517434 2.290127 16 17 18 19 20 16 C 0.000000 17 O 1.402508 0.000000 18 C 2.272487 1.402791 0.000000 19 C 2.364929 2.378470 1.496205 0.000000 20 H 2.219273 3.315698 3.331690 2.278933 0.000000 21 O 1.220425 2.225279 3.392929 3.573258 2.885040 22 O 3.392790 2.224867 1.220440 2.502320 4.507489 23 H 3.329754 3.308269 2.210663 1.097582 2.723136 21 22 23 21 O 0.000000 22 O 4.410167 0.000000 23 H 4.503092 2.873300 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 -1.213076 -1.318073 0.252047 2 6 0 -0.686696 -0.644936 1.425415 3 6 0 -0.693351 0.713036 1.402756 4 6 0 -1.224721 1.338703 0.206825 5 6 0 -2.432600 0.748586 -0.435047 6 6 0 -2.433853 -0.765945 -0.398480 7 1 0 -1.104699 -2.414871 0.203340 8 1 0 -0.177177 -1.226694 2.205432 9 1 0 -0.190118 1.325900 2.162741 10 1 0 -1.127434 2.433164 0.111188 11 1 0 -2.473392 1.083779 -1.508180 12 1 0 -3.356434 1.157199 0.055790 13 1 0 -2.494999 -1.153980 -1.452341 14 1 0 -3.347561 -1.149876 0.129838 15 6 0 0.133783 -0.731093 -0.935178 16 6 0 1.396699 -1.147153 -0.249601 17 8 0 2.078552 -0.020290 0.232360 18 6 0 1.424898 1.125156 -0.245670 19 6 0 0.158060 0.743826 -0.944483 20 1 0 -0.201209 -1.347096 -1.776653 21 8 0 1.936041 -2.223225 -0.048064 22 8 0 1.989342 2.186602 -0.035411 23 1 0 -0.133316 1.375140 -1.793735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3014796 0.8961738 0.6673054 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2892134950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.002069 -0.011298 0.002164 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.793295555908E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9983 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 -0.049059058 -0.014159648 -0.026116632 2 6 0.007305977 -0.005412091 0.010426393 3 6 0.007355596 0.005741399 0.010535581 4 6 -0.050659110 0.011280886 -0.026239758 5 6 0.006537250 -0.003671114 -0.002790875 6 6 0.007210039 0.003381607 -0.001734199 7 1 0.001790583 0.002617583 0.002227712 8 1 0.002850390 0.000632839 0.001021572 9 1 0.002888509 -0.000622934 0.001016776 10 1 0.002547509 -0.002978013 0.003210997 11 1 0.000456532 -0.001351388 0.000169683 12 1 -0.000159046 0.000948696 0.001639125 13 1 0.000464998 0.001360163 0.000181870 14 1 -0.000082139 -0.001084142 0.001516631 15 6 0.037698790 0.024230692 0.025360279 16 6 -0.001851135 0.000842545 -0.003877186 17 8 -0.003658911 -0.000175056 -0.003192361 18 6 -0.001330318 -0.001043921 -0.002830491 19 6 0.040946002 -0.022479653 0.025728235 20 1 -0.006553074 -0.004636360 -0.010224961 21 8 0.000475072 0.002021386 0.001548505 22 8 0.000485169 -0.001897541 0.001476137 23 1 -0.005659629 0.006454066 -0.009053032 ------------------------------------------------------------------- Cartesian Forces: Max 0.050659110 RMS 0.013804524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023311423 RMS 0.003707752 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 --- 0.00154 0.00340 0.00381 0.00860 0.00865 Eigenvalues --- 0.01192 0.01403 0.01561 0.01597 0.01722 Eigenvalues --- 0.02047 0.02182 0.02261 0.02943 0.03131 Eigenvalues --- 0.03215 0.03251 0.03323 0.03374 0.03514 Eigenvalues --- 0.03675 0.03836 0.04281 0.04593 0.04756 Eigenvalues --- 0.05311 0.06331 0.06409 0.06979 0.07085 Eigenvalues --- 0.09271 0.09724 0.10428 0.10439 0.10580 Eigenvalues --- 0.13393 0.14667 0.16493 0.16635 0.21141 Eigenvalues --- 0.25255 0.25680 0.30158 0.30629 0.32148 Eigenvalues --- 0.32219 0.32740 0.32886 0.33898 0.34368 Eigenvalues --- 0.35551 0.35865 0.37607 0.37685 0.39224 Eigenvalues --- 0.39632 0.40758 0.40953 0.50297 0.56588 Eigenvalues --- 0.68363 1.18458 1.193071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: D77 D74 D76 D73 D71 1 0.19588 0.19353 0.19168 0.18933 0.17770 D75 D70 D72 D69 D20 1 0.17546 0.17351 0.17311 0.15729 -0.14034 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04603 -0.04603 -0.03905 0.00381 2 R2 0.02757 -0.02757 -0.00081 0.00340 3 R3 0.00823 -0.00823 -0.00117 0.00154 4 R4 -0.23071 0.23071 -0.00169 0.00860 5 R5 0.06822 -0.06822 0.00083 0.00865 6 R6 -0.02438 0.02438 -0.00078 0.01192 7 R7 -0.00279 0.00279 -0.00491 0.01403 8 R8 0.04543 -0.04543 0.00096 0.01561 9 R9 -0.00277 0.00277 -0.00005 0.01597 10 R10 0.02617 -0.02617 0.00363 0.01722 11 R11 0.00835 -0.00835 0.00025 0.02047 12 R12 -0.23264 0.23264 -0.00133 0.02182 13 R13 0.05216 -0.05216 -0.00676 0.02261 14 R14 0.00641 -0.00641 -0.00004 0.02943 15 R15 -0.00314 0.00314 0.00024 0.03131 16 R16 -0.00242 0.00242 0.00010 0.03215 17 R17 -0.00299 0.00299 0.00116 0.03251 18 R18 -0.00245 0.00245 -0.00002 0.03323 19 R19 0.00743 -0.00743 0.00109 0.03374 20 R20 0.05892 -0.05892 -0.00015 0.03514 21 R21 0.02200 -0.02200 0.00345 0.03675 22 R22 -0.00199 0.00199 -0.00030 0.03836 23 R23 0.00036 -0.00036 -0.00231 0.04281 24 R24 -0.00252 0.00252 0.00006 0.04593 25 R25 0.00701 -0.00701 0.00017 0.04756 26 R26 0.00035 -0.00035 0.00005 0.05311 27 R27 0.01849 -0.01849 -0.00226 0.06331 28 A1 -0.06672 0.06672 0.00040 0.06409 29 A2 -0.01645 0.01645 -0.00030 0.06979 30 A3 0.12927 -0.12927 0.00001 0.07085 31 A4 0.12169 -0.12169 -0.00810 0.09271 32 A5 -0.01251 0.01251 -0.00597 0.09724 33 A6 0.01991 -0.01991 0.00103 0.10428 34 A7 0.01564 -0.01564 0.00026 0.10439 35 A8 0.01797 -0.01797 -0.00004 0.10580 36 A9 0.02891 -0.02891 -0.00042 0.13393 37 A10 -0.01673 0.01673 0.00020 0.14667 38 A11 -0.00319 0.00319 -0.00005 0.16493 39 A12 0.02444 -0.02444 0.00151 0.16635 40 A13 -0.01725 0.01725 0.00051 0.21141 41 A14 0.02481 -0.02481 -0.00010 0.25255 42 A15 -0.00295 0.00295 0.00374 0.25680 43 A16 -0.06439 0.06439 -0.00010 0.30158 44 A17 -0.01875 0.01875 0.00010 0.30629 45 A18 0.12946 -0.12946 0.00000 0.32148 46 A19 0.12803 -0.12803 -0.00027 0.32219 47 A20 -0.01142 0.01142 0.00157 0.32740 48 A21 0.00762 -0.00762 -0.00017 0.32886 49 A22 -0.01286 0.01286 0.00006 0.33898 50 A23 0.03234 -0.03234 0.00066 0.34368 51 A24 0.05596 -0.05596 0.00003 0.35551 52 A25 -0.01931 0.01931 -0.00016 0.35865 53 A26 0.00493 -0.00493 0.00033 0.37607 54 A27 -0.00029 0.00029 -0.00008 0.37685 55 A28 0.00780 -0.00780 -0.00159 0.39224 56 A29 0.00195 -0.00195 -0.00010 0.39632 57 A30 0.00664 -0.00664 -0.00179 0.40758 58 A31 -0.01674 0.01674 0.00002 0.40953 59 A32 0.00326 -0.00326 0.00377 0.50297 60 A33 -0.00017 0.00017 0.00299 0.56588 61 A34 0.00733 -0.00733 0.00051 0.68363 62 A35 0.00093 -0.00093 -0.00005 1.18458 63 A36 0.00687 -0.00687 0.00177 1.19307 64 A37 0.03271 -0.03271 0.000001000.00000 65 A38 -0.01164 0.01164 0.000001000.00000 66 A39 0.15033 -0.15033 0.000001000.00000 67 A40 -0.01001 0.01001 0.000001000.00000 68 A41 -0.03569 0.03569 0.000001000.00000 69 A42 -0.08011 0.08011 0.000001000.00000 70 A43 0.00736 -0.00736 0.000001000.00000 71 A44 -0.00519 0.00519 0.000001000.00000 72 A45 -0.00222 0.00222 0.000001000.00000 73 A46 0.00939 -0.00939 0.000001000.00000 74 A47 0.00673 -0.00673 0.000001000.00000 75 A48 -0.00191 0.00191 0.000001000.00000 76 A49 -0.00490 0.00490 0.000001000.00000 77 A50 0.01752 -0.01752 0.000001000.00000 78 A51 0.00977 -0.00977 0.000001000.00000 79 A52 0.14327 -0.14327 0.000001000.00000 80 A53 -0.00898 0.00898 0.000001000.00000 81 A54 -0.09241 0.09241 0.000001000.00000 82 A55 -0.02567 0.02567 0.000001000.00000 83 A56 -0.13996 0.13996 0.000001000.00000 84 A57 -0.13399 0.13399 0.000001000.00000 85 D1 -0.14888 0.14888 0.000001000.00000 86 D2 -0.18218 0.18218 0.000001000.00000 87 D3 0.02468 -0.02468 0.000001000.00000 88 D4 -0.00861 0.00861 0.000001000.00000 89 D5 -0.06620 0.06620 0.000001000.00000 90 D6 -0.09949 0.09949 0.000001000.00000 91 D7 -0.08655 0.08655 0.000001000.00000 92 D8 -0.11985 0.11985 0.000001000.00000 93 D9 0.14017 -0.14017 0.000001000.00000 94 D10 0.14083 -0.14083 0.000001000.00000 95 D11 0.15078 -0.15078 0.000001000.00000 96 D12 -0.03081 0.03081 0.000001000.00000 97 D13 -0.03015 0.03015 0.000001000.00000 98 D14 -0.02020 0.02020 0.000001000.00000 99 D15 -0.00307 0.00307 0.000001000.00000 100 D16 -0.00241 0.00241 0.000001000.00000 101 D17 0.00754 -0.00754 0.000001000.00000 102 D18 0.00977 -0.00977 0.000001000.00000 103 D19 0.01042 -0.01042 0.000001000.00000 104 D20 0.02038 -0.02038 0.000001000.00000 105 D21 0.02491 -0.02491 0.000001000.00000 106 D22 0.02552 -0.02552 0.000001000.00000 107 D23 0.04286 -0.04286 0.000001000.00000 108 D24 -0.00217 0.00217 0.000001000.00000 109 D25 -0.00156 0.00156 0.000001000.00000 110 D26 0.01579 -0.01579 0.000001000.00000 111 D27 -0.00224 0.00224 0.000001000.00000 112 D28 -0.00164 0.00164 0.000001000.00000 113 D29 0.01571 -0.01571 0.000001000.00000 114 D30 0.04166 -0.04166 0.000001000.00000 115 D31 0.02286 -0.02286 0.000001000.00000 116 D32 0.00644 -0.00644 0.000001000.00000 117 D33 0.00052 -0.00052 0.000001000.00000 118 D34 -0.03153 0.03153 0.000001000.00000 119 D35 0.03211 -0.03211 0.000001000.00000 120 D36 0.00006 -0.00006 0.000001000.00000 121 D37 0.15156 -0.15156 0.000001000.00000 122 D38 -0.02567 0.02567 0.000001000.00000 123 D39 0.08181 -0.08181 0.000001000.00000 124 D40 0.11986 -0.11986 0.000001000.00000 125 D41 0.18534 -0.18534 0.000001000.00000 126 D42 0.00811 -0.00811 0.000001000.00000 127 D43 0.11559 -0.11559 0.000001000.00000 128 D44 0.15364 -0.15364 0.000001000.00000 129 D45 -0.14604 0.14604 0.000001000.00000 130 D46 -0.14683 0.14683 0.000001000.00000 131 D47 -0.15736 0.15736 0.000001000.00000 132 D48 0.02854 -0.02854 0.000001000.00000 133 D49 0.02774 -0.02774 0.000001000.00000 134 D50 0.01722 -0.01722 0.000001000.00000 135 D51 -0.00928 0.00928 0.000001000.00000 136 D52 -0.01007 0.01007 0.000001000.00000 137 D53 -0.02060 0.02060 0.000001000.00000 138 D54 -0.02790 0.02790 0.000001000.00000 139 D55 -0.02869 0.02869 0.000001000.00000 140 D56 -0.03921 0.03921 0.000001000.00000 141 D57 -0.05249 0.05249 0.000001000.00000 142 D58 -0.05384 0.05384 0.000001000.00000 143 D59 -0.07953 0.07953 0.000001000.00000 144 D60 -0.02612 0.02612 0.000001000.00000 145 D61 -0.02747 0.02747 0.000001000.00000 146 D62 -0.05316 0.05316 0.000001000.00000 147 D63 -0.02777 0.02777 0.000001000.00000 148 D64 -0.02912 0.02912 0.000001000.00000 149 D65 -0.05481 0.05481 0.000001000.00000 150 D66 -0.07957 0.07957 0.000001000.00000 151 D67 -0.04977 0.04977 0.000001000.00000 152 D68 -0.03748 0.03748 0.000001000.00000 153 D69 0.00280 -0.00280 0.000001000.00000 154 D70 0.00445 -0.00445 0.000001000.00000 155 D71 -0.00872 0.00872 0.000001000.00000 156 D72 0.00198 -0.00198 0.000001000.00000 157 D73 0.00362 -0.00362 0.000001000.00000 158 D74 -0.00955 0.00955 0.000001000.00000 159 D75 0.01567 -0.01567 0.000001000.00000 160 D76 0.01732 -0.01732 0.000001000.00000 161 D77 0.00415 -0.00415 0.000001000.00000 162 D78 -0.01834 0.01834 0.000001000.00000 163 D79 -0.01399 0.01399 0.000001000.00000 164 D80 -0.02162 0.02162 0.000001000.00000 165 D81 -0.01728 0.01728 0.000001000.00000 166 D82 -0.20145 0.20145 0.000001000.00000 167 D83 -0.19711 0.19711 0.000001000.00000 168 D84 0.01636 -0.01636 0.000001000.00000 169 D85 0.03071 -0.03071 0.000001000.00000 170 D86 -0.13881 0.13881 0.000001000.00000 171 D87 -0.01128 0.01128 0.000001000.00000 172 D88 0.00307 -0.00307 0.000001000.00000 173 D89 -0.16645 0.16645 0.000001000.00000 174 D90 0.16101 -0.16101 0.000001000.00000 175 D91 0.17536 -0.17536 0.000001000.00000 176 D92 0.00584 -0.00584 0.000001000.00000 177 D93 0.11314 -0.11314 0.000001000.00000 178 D94 -0.07079 0.07079 0.000001000.00000 179 D95 0.03117 -0.03117 0.000001000.00000 180 D96 0.02764 -0.02764 0.000001000.00000 181 D97 -0.02941 0.02941 0.000001000.00000 182 D98 -0.02532 0.02532 0.000001000.00000 183 D99 0.03634 -0.03634 0.000001000.00000 184 D100 0.01644 -0.01644 0.000001000.00000 185 D101 0.20092 -0.20092 0.000001000.00000 186 D102 0.03133 -0.03133 0.000001000.00000 187 D103 0.01143 -0.01143 0.000001000.00000 188 D104 0.19590 -0.19590 0.000001000.00000 189 D105 0.10018 -0.10018 0.000001000.00000 190 D106 -0.08332 0.08332 0.000001000.00000 RFO step: Lambda0=4.099530897D-02 Lambda=-5.75500943D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04128929 RMS(Int)= 0.00159826 Iteration 2 RMS(Cart)= 0.00151715 RMS(Int)= 0.00082477 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00082477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74302 0.00725 0.00000 -0.01610 -0.01540 2.72763 R2 2.81457 0.00479 0.00000 -0.00690 -0.00667 2.80790 R3 2.08477 0.00230 0.00000 -0.00061 -0.00061 2.08416 R4 3.56957 -0.02331 0.00000 0.05433 0.05396 3.62353 R5 4.28445 -0.00772 0.00000 -0.11812 -0.11838 4.16607 R6 2.56658 -0.00403 0.00000 0.01081 0.01180 2.57838 R7 2.07567 -0.00006 0.00000 0.00093 0.00093 2.07660 R8 2.74112 0.00697 0.00000 -0.01668 -0.01649 2.72463 R9 2.07562 -0.00006 0.00000 0.00076 0.00076 2.07639 R10 2.81513 0.00447 0.00000 -0.00563 -0.00570 2.80942 R11 2.08424 0.00252 0.00000 -0.00002 -0.00002 2.08422 R12 3.58126 -0.02330 0.00000 0.04357 0.04249 3.62374 R13 4.30706 -0.00906 0.00000 -0.12128 -0.12140 4.18566 R14 2.86289 0.00066 0.00000 -0.00471 -0.00450 2.85839 R15 2.12595 0.00024 0.00000 0.00222 0.00222 2.12817 R16 2.12235 0.00014 0.00000 0.00035 0.00035 2.12271 R17 2.12536 0.00027 0.00000 0.00208 0.00208 2.12744 R18 2.12238 0.00015 0.00000 0.00030 0.00030 2.12268 R19 2.82707 0.00038 0.00000 -0.00201 -0.00187 2.82520 R20 2.78763 0.00970 0.00000 -0.02003 -0.02057 2.76705 R21 2.06988 0.00465 0.00000 -0.00995 -0.00902 2.06086 R22 2.65036 0.00300 0.00000 0.00168 0.00118 2.65154 R23 2.30627 0.00187 0.00000 -0.00008 -0.00008 2.30619 R24 2.65089 0.00286 0.00000 0.00159 0.00105 2.65194 R25 2.82742 0.00045 0.00000 -0.00037 -0.00017 2.82725 R26 2.30630 0.00176 0.00000 -0.00009 -0.00009 2.30620 R27 2.07413 0.00411 0.00000 -0.00681 -0.00576 2.06837 A1 2.06961 -0.00179 0.00000 0.03253 0.03098 2.10059 A2 2.05004 -0.00068 0.00000 0.00607 0.00523 2.05526 A3 1.67638 0.00511 0.00000 -0.06004 -0.05885 1.61754 A4 2.17415 0.00712 0.00000 -0.04371 -0.04417 2.12997 A5 2.01505 -0.00059 0.00000 0.00051 0.00015 2.01519 A6 1.76676 -0.00080 0.00000 -0.01230 -0.01208 1.75468 A7 1.55053 -0.00202 0.00000 -0.01973 -0.01886 1.53167 A8 1.78354 0.00105 0.00000 0.00442 0.00400 1.78755 A9 1.47457 -0.00004 0.00000 -0.00638 -0.00587 1.46870 A10 2.03578 -0.00040 0.00000 0.00736 0.00678 2.04255 A11 2.09053 -0.00006 0.00000 -0.00044 -0.00068 2.08985 A12 2.14561 0.00030 0.00000 -0.01351 -0.01369 2.13192 A13 2.03400 -0.00081 0.00000 0.00451 0.00338 2.03739 A14 2.14611 0.00048 0.00000 -0.01262 -0.01268 2.13344 A15 2.09166 0.00016 0.00000 0.00094 0.00096 2.09262 A16 2.07305 -0.00141 0.00000 0.03386 0.03267 2.10572 A17 2.05692 -0.00069 0.00000 0.00844 0.00721 2.06413 A18 1.66915 0.00488 0.00000 -0.06416 -0.06306 1.60608 A19 2.15935 0.00696 0.00000 -0.05247 -0.05400 2.10535 A20 2.01224 -0.00088 0.00000 -0.00492 -0.00512 2.00713 A21 1.77778 -0.00125 0.00000 -0.00042 -0.00031 1.77747 A22 1.58720 -0.00263 0.00000 0.01288 0.01473 1.60193 A23 1.76649 0.00174 0.00000 -0.00172 -0.00198 1.76451 A24 1.43618 0.00066 0.00000 -0.03275 -0.03264 1.40354 A25 1.96740 -0.00084 0.00000 0.00890 0.00812 1.97551 A26 1.89904 0.00021 0.00000 -0.00510 -0.00486 1.89418 A27 1.91190 -0.00025 0.00000 0.00065 0.00082 1.91272 A28 1.89743 0.00055 0.00000 -0.00654 -0.00624 1.89119 A29 1.93103 0.00030 0.00000 0.00498 0.00514 1.93616 A30 1.85319 0.00008 0.00000 -0.00392 -0.00404 1.84915 A31 1.96109 -0.00104 0.00000 0.00439 0.00393 1.96502 A32 1.90279 0.00005 0.00000 -0.00331 -0.00319 1.89960 A33 1.91201 0.00014 0.00000 0.00228 0.00238 1.91440 A34 1.89900 0.00071 0.00000 -0.00588 -0.00572 1.89328 A35 1.93240 0.00018 0.00000 0.00598 0.00607 1.93847 A36 1.85314 0.00002 0.00000 -0.00417 -0.00423 1.84891 A37 1.80028 -0.00063 0.00000 -0.01482 -0.01486 1.78542 A38 1.90329 -0.00007 0.00000 0.01008 0.00941 1.91270 A39 1.66094 0.00589 0.00000 -0.09327 -0.09155 1.56939 A40 1.84114 -0.00020 0.00000 0.00375 0.00344 1.84459 A41 2.04186 -0.00120 0.00000 0.01828 0.01419 2.05605 A42 2.16819 -0.00261 0.00000 0.05039 0.04909 2.21728 A43 1.92244 -0.00076 0.00000 -0.00413 -0.00402 1.91842 A44 2.33777 -0.00010 0.00000 0.00167 0.00161 2.33938 A45 2.02287 0.00085 0.00000 0.00238 0.00232 2.02519 A46 1.88854 0.00206 0.00000 -0.00443 -0.00511 1.88343 A47 1.92366 -0.00054 0.00000 -0.00324 -0.00305 1.92060 A48 2.02190 0.00079 0.00000 0.00205 0.00191 2.02381 A49 2.33744 -0.00027 0.00000 0.00095 0.00082 2.33825 A50 1.87340 0.00130 0.00000 -0.00627 -0.00647 1.86693 A51 1.82767 -0.00104 0.00000 0.00704 0.00660 1.83427 A52 1.66675 0.00529 0.00000 -0.09070 -0.08861 1.57814 A53 1.83984 -0.00053 0.00000 0.00220 0.00195 1.84180 A54 2.18414 -0.00294 0.00000 0.06046 0.05890 2.24304 A55 2.02591 -0.00081 0.00000 0.00566 0.00241 2.02832 A56 0.97868 -0.00782 0.00000 0.07615 0.07605 1.05474 A57 0.97493 -0.00724 0.00000 0.07234 0.07168 1.04661 D1 -0.70763 -0.00489 0.00000 0.06554 0.06598 -0.64165 D2 2.58994 -0.00378 0.00000 0.11209 0.11293 2.70287 D3 3.01728 0.00074 0.00000 -0.00386 -0.00424 3.01304 D4 0.03166 0.00185 0.00000 0.04270 0.04270 0.07437 D5 1.14770 -0.00324 0.00000 0.02398 0.02332 1.17102 D6 -1.83791 -0.00214 0.00000 0.07054 0.07027 -1.76764 D7 1.21792 -0.00359 0.00000 0.03036 0.02960 1.24752 D8 -1.76770 -0.00248 0.00000 0.07692 0.07655 -1.69115 D9 0.68988 0.00461 0.00000 -0.05663 -0.05712 0.63276 D10 2.79646 0.00487 0.00000 -0.06346 -0.06397 2.73249 D11 -1.46572 0.00501 0.00000 -0.06905 -0.06950 -1.53522 D12 -3.02368 -0.00092 0.00000 0.01293 0.01292 -3.01076 D13 -0.91710 -0.00066 0.00000 0.00610 0.00607 -0.91103 D14 1.10391 -0.00053 0.00000 0.00052 0.00053 1.10444 D15 -1.11351 -0.00037 0.00000 0.01123 0.01073 -1.10278 D16 0.99307 -0.00011 0.00000 0.00440 0.00388 0.99695 D17 3.01408 0.00002 0.00000 -0.00119 -0.00165 3.01243 D18 -1.56922 -0.00189 0.00000 -0.00369 -0.00274 -1.57196 D19 0.53736 -0.00163 0.00000 -0.01052 -0.00959 0.52777 D20 2.55837 -0.00149 0.00000 -0.01610 -0.01512 2.54324 D21 0.93942 0.00115 0.00000 0.00308 0.00271 0.94214 D22 -1.01125 0.00169 0.00000 0.00182 0.00218 -1.00907 D23 3.02124 0.00161 0.00000 -0.01084 -0.01098 3.01026 D24 3.04714 0.00059 0.00000 0.01654 0.01649 3.06364 D25 1.09647 0.00113 0.00000 0.01528 0.01596 1.11242 D26 -1.15423 0.00105 0.00000 0.00262 0.00281 -1.15143 D27 -1.15183 0.00003 0.00000 0.01421 0.01370 -1.13813 D28 -3.10251 0.00057 0.00000 0.01295 0.01316 -3.08934 D29 0.92998 0.00049 0.00000 0.00028 0.00001 0.92999 D30 -0.14551 0.00132 0.00000 -0.00966 -0.00942 -0.15493 D31 2.02828 0.00054 0.00000 -0.00342 -0.00334 2.02494 D32 -2.23537 0.00018 0.00000 -0.00016 -0.00036 -2.23573 D33 -0.00125 0.00006 0.00000 -0.00133 -0.00118 -0.00243 D34 -2.98057 0.00128 0.00000 0.04901 0.04917 -2.93140 D35 2.97899 -0.00112 0.00000 -0.04813 -0.04802 2.93098 D36 -0.00033 0.00010 0.00000 0.00221 0.00234 0.00201 D37 0.69947 0.00481 0.00000 -0.07015 -0.07058 0.62889 D38 -3.01279 -0.00096 0.00000 -0.00314 -0.00250 -3.01529 D39 -1.16534 0.00371 0.00000 -0.04005 -0.03917 -1.20451 D40 -1.27097 0.00395 0.00000 -0.07563 -0.07469 -1.34566 D41 -2.59904 0.00366 0.00000 -0.12018 -0.12105 -2.72009 D42 -0.02811 -0.00210 0.00000 -0.05318 -0.05297 -0.08108 D43 1.81933 0.00256 0.00000 -0.09008 -0.08964 1.72970 D44 1.71371 0.00281 0.00000 -0.12567 -0.12516 1.58855 D45 -0.66386 -0.00443 0.00000 0.07224 0.07267 -0.59119 D46 -2.76995 -0.00473 0.00000 0.07827 0.07869 -2.69127 D47 1.49432 -0.00481 0.00000 0.08545 0.08576 1.58008 D48 3.03428 0.00112 0.00000 0.00309 0.00328 3.03756 D49 0.92818 0.00082 0.00000 0.00911 0.00930 0.93748 D50 -1.09073 0.00074 0.00000 0.01629 0.01637 -1.07436 D51 1.13882 0.00013 0.00000 0.00721 0.00771 1.14652 D52 -0.96728 -0.00017 0.00000 0.01324 0.01372 -0.95356 D53 -2.98619 -0.00025 0.00000 0.02041 0.02080 -2.96539 D54 1.60466 0.00159 0.00000 0.03298 0.03217 1.63684 D55 -0.50143 0.00129 0.00000 0.03901 0.03819 -0.46324 D56 -2.52034 0.00121 0.00000 0.04618 0.04526 -2.47508 D57 1.06567 -0.00175 0.00000 0.04157 0.04063 1.10630 D58 -0.88405 -0.00123 0.00000 0.03854 0.03819 -0.84586 D59 -2.95762 -0.00197 0.00000 0.06272 0.06352 -2.89410 D60 -1.04615 -0.00145 0.00000 0.02564 0.02472 -1.02143 D61 -2.99587 -0.00093 0.00000 0.02261 0.02228 -2.97358 D62 1.21375 -0.00167 0.00000 0.04678 0.04761 1.26136 D63 -3.12524 -0.00068 0.00000 0.03169 0.03103 -3.09421 D64 1.20823 -0.00016 0.00000 0.02866 0.02859 1.23682 D65 -0.86535 -0.00090 0.00000 0.05283 0.05392 -0.81142 D66 0.22067 -0.00144 0.00000 0.06917 0.06783 0.28850 D67 -1.98096 -0.00093 0.00000 0.04082 0.04115 -1.93980 D68 2.28806 -0.00038 0.00000 0.04611 0.04717 2.33523 D69 -0.01687 -0.00025 0.00000 -0.01019 -0.01022 -0.02709 D70 -2.12563 -0.00013 0.00000 -0.00483 -0.00482 -2.13045 D71 2.12730 -0.00068 0.00000 0.00029 0.00025 2.12756 D72 2.09015 -0.00014 0.00000 -0.01540 -0.01546 2.07469 D73 -0.01861 -0.00002 0.00000 -0.01004 -0.01006 -0.02867 D74 -2.04886 -0.00057 0.00000 -0.00492 -0.00499 -2.05385 D75 -2.16441 0.00046 0.00000 -0.02117 -0.02113 -2.18554 D76 2.01001 0.00058 0.00000 -0.01581 -0.01573 1.99428 D77 -0.02024 0.00003 0.00000 -0.01068 -0.01065 -0.03090 D78 -1.90745 0.00016 0.00000 0.02500 0.02596 -1.88149 D79 1.25083 0.00107 0.00000 0.03164 0.03230 1.28313 D80 0.08860 -0.00025 0.00000 0.03151 0.03155 0.12016 D81 -3.03630 0.00066 0.00000 0.03814 0.03790 -2.99841 D82 2.58034 -0.00600 0.00000 0.13684 0.13699 2.71733 D83 -0.54457 -0.00509 0.00000 0.14347 0.14334 -0.40123 D84 -0.03207 0.00008 0.00000 -0.02573 -0.02553 -0.05761 D85 1.90931 -0.00078 0.00000 -0.01943 -0.01994 1.88937 D86 -1.95245 -0.00650 0.00000 0.06719 0.06863 -1.88382 D87 -1.95556 0.00091 0.00000 -0.01487 -0.01419 -1.96975 D88 -0.01417 0.00006 0.00000 -0.00857 -0.00860 -0.02277 D89 2.40725 -0.00566 0.00000 0.07805 0.07996 2.48722 D90 1.89640 0.00642 0.00000 -0.11261 -0.11325 1.78316 D91 -2.44540 0.00556 0.00000 -0.10631 -0.10766 -2.55305 D92 -0.02397 -0.00016 0.00000 -0.01969 -0.01909 -0.04306 D93 1.87796 0.00229 0.00000 -0.06488 -0.06476 1.81320 D94 -2.04639 -0.00352 0.00000 0.03992 0.04328 -2.00312 D95 -0.13051 0.00013 0.00000 -0.04220 -0.04207 -0.17258 D96 2.99772 -0.00061 0.00000 -0.04750 -0.04714 2.95058 D97 0.12114 -0.00009 0.00000 0.03664 0.03655 0.15769 D98 -3.00231 0.00094 0.00000 0.04800 0.04801 -2.95430 D99 1.90941 0.00092 0.00000 -0.02002 -0.02052 1.88889 D100 -0.06424 0.00011 0.00000 -0.01683 -0.01683 -0.08107 D101 -2.56181 0.00626 0.00000 -0.12082 -0.11992 -2.68173 D102 -1.25485 -0.00035 0.00000 -0.03422 -0.03485 -1.28969 D103 3.05469 -0.00116 0.00000 -0.03102 -0.03116 3.02353 D104 0.55711 0.00498 0.00000 -0.13502 -0.13424 0.42287 D105 2.01959 0.00477 0.00000 -0.05628 -0.06025 1.95933 D106 -1.90843 -0.00151 0.00000 0.04048 0.03932 -1.86911 Item Value Threshold Converged? Maximum Force 0.023311 0.000450 NO RMS Force 0.003708 0.000300 NO Maximum Displacement 0.236405 0.001800 NO RMS Displacement 0.041297 0.001200 NO Predicted change in Energy= 1.773673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281887 1.334610 0.182576 2 6 0 0.795873 0.663222 1.364280 3 6 0 0.811156 -0.701065 1.352822 4 6 0 1.309641 -1.334091 0.157160 5 6 0 2.434231 -0.732194 -0.606544 6 6 0 2.432701 0.780097 -0.576353 7 1 0 1.160864 2.429454 0.127429 8 1 0 0.262465 1.235585 2.135921 9 1 0 0.289881 -1.299456 2.112763 10 1 0 1.221386 -2.430078 0.070789 11 1 0 2.357150 -1.065604 -1.679472 12 1 0 3.409076 -1.140231 -0.225812 13 1 0 2.385541 1.158059 -1.635755 14 1 0 3.393391 1.176392 -0.150015 15 6 0 -0.179691 0.703807 -0.886367 16 6 0 -1.367822 1.145945 -0.093914 17 8 0 -1.980237 0.036581 0.508619 18 6 0 -1.397900 -1.122124 -0.027732 19 6 0 -0.209909 -0.759939 -0.861915 20 1 0 0.148889 1.340453 -1.708586 21 8 0 -1.899114 2.226023 0.107315 22 8 0 -1.956396 -2.173667 0.240023 23 1 0 0.051298 -1.460536 -1.661248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443397 0.000000 3 C 2.394794 1.364420 0.000000 4 C 2.668967 2.389635 1.441811 0.000000 5 C 2.494451 2.918142 2.544496 1.486683 0.000000 6 C 1.485877 2.541441 2.923178 2.503816 1.512594 7 H 1.102892 2.186914 3.379946 3.766602 3.486574 8 H 2.205581 1.098888 2.159842 3.408124 4.013707 9 H 3.412917 2.160639 1.098776 2.205786 3.509224 10 H 3.766833 3.379746 2.191206 1.102922 2.193760 11 H 3.222490 3.832865 3.423127 2.131332 1.126178 12 H 3.288853 3.551009 3.071505 2.142866 1.123287 13 H 2.134373 3.431052 3.855726 3.253139 2.152836 14 H 2.143385 3.050170 3.528641 3.277026 2.184287 15 C 1.917489 2.453321 2.823015 2.731317 2.995495 16 C 2.670768 2.653474 3.201942 3.658200 4.271511 17 O 3.525995 2.971804 3.008101 3.581280 4.617590 18 C 3.641570 3.152426 2.638777 2.722112 3.895163 19 C 2.775527 2.827176 2.439487 1.917602 2.656588 20 H 2.204589 3.212434 3.738798 3.461436 3.276149 21 O 3.304399 3.359354 4.179078 4.793016 5.295141 22 O 4.774703 4.109365 3.326593 3.373241 4.698098 23 H 3.567476 3.770750 3.199812 2.214954 2.705781 6 7 8 9 10 6 C 0.000000 7 H 2.198467 0.000000 8 H 3.503402 2.503295 0.000000 9 H 4.018403 4.313343 2.535295 0.000000 10 H 3.491605 4.860239 4.315251 2.513098 0.000000 11 H 2.151556 4.112350 4.923455 4.325428 2.493023 12 H 2.182624 4.233425 4.596025 3.901751 2.556886 13 H 1.125793 2.495015 4.328857 4.947985 4.140323 14 H 1.123272 2.575135 3.877075 4.569657 4.215802 15 C 2.631829 2.408885 3.100406 3.637079 3.563763 16 C 3.848450 2.844405 2.763699 3.687463 4.418039 17 O 4.604780 3.967072 3.019178 3.084106 4.065279 18 C 4.311952 4.380074 3.605135 2.731624 2.929353 19 C 3.071912 3.609715 3.632117 3.064241 2.389123 20 H 2.609932 2.362407 3.847614 4.646687 4.305036 21 O 4.617653 3.066798 3.125481 4.608961 5.605188 22 O 5.353071 5.560460 4.487847 3.052403 3.192599 23 H 3.445071 4.422955 4.661776 3.784974 2.304142 11 12 13 14 15 11 H 0.000000 12 H 1.795897 0.000000 13 H 2.224274 2.884042 0.000000 14 H 2.905096 2.317916 1.795416 0.000000 15 C 3.193023 4.088528 2.710783 3.678651 0.000000 16 C 4.613064 5.297429 4.057728 4.761641 1.495033 17 O 4.981514 5.564977 4.991600 5.532527 2.373424 18 C 4.102663 4.811089 4.701000 5.315506 2.356971 19 C 2.711388 3.694090 3.318721 4.152102 1.464262 20 H 3.265942 4.356746 2.245258 3.603173 1.090562 21 O 5.669497 6.294404 4.747327 5.401718 2.502191 22 O 4.849633 5.483911 5.785444 6.324180 3.564449 23 H 2.339499 3.665753 3.508046 4.517389 2.310450 16 17 18 19 20 16 C 0.000000 17 O 1.403134 0.000000 18 C 2.269234 1.403348 0.000000 19 C 2.358597 2.376314 1.496115 0.000000 20 H 2.223828 3.339051 3.358886 2.292866 0.000000 21 O 1.220382 2.227393 3.388147 3.564938 2.876812 22 O 3.387884 2.226636 1.220391 2.502621 4.536336 23 H 3.356216 3.328185 2.209768 1.094532 2.803089 21 22 23 21 O 0.000000 22 O 4.402064 0.000000 23 H 4.530192 2.855560 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 -1.232012 -1.315391 0.295631 2 6 0 -0.622404 -0.621937 1.405088 3 6 0 -0.630794 0.741839 1.363985 4 6 0 -1.246605 1.352226 0.212019 5 6 0 -2.447690 0.742762 -0.417405 6 6 0 -2.451907 -0.768448 -0.352858 7 1 0 -1.123763 -2.412145 0.253400 8 1 0 -0.015378 -1.181379 2.130414 9 1 0 -0.030186 1.352662 2.052078 10 1 0 -1.161339 2.445264 0.091880 11 1 0 -2.480090 1.051621 -1.499917 12 1 0 -3.375498 1.167133 0.052547 13 1 0 -2.516837 -1.170215 -1.402514 14 1 0 -3.365632 -1.147286 0.179428 15 6 0 0.114786 -0.720488 -0.932779 16 6 0 1.375925 -1.154649 -0.257387 17 8 0 2.053891 -0.037239 0.253048 18 6 0 1.425982 1.114007 -0.246701 19 6 0 0.155950 0.743143 -0.945156 20 1 0 -0.300835 -1.372519 -1.701832 21 8 0 1.918848 -2.234313 -0.087407 22 8 0 2.015339 2.166621 -0.062268 23 1 0 -0.182455 1.427937 -1.729082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3136992 0.9016955 0.6675430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2648362151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002837 -0.006975 0.002617 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.618774985684E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9987 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 -0.043432900 -0.013058369 -0.017646644 2 6 0.010486995 -0.007616032 0.014315749 3 6 0.010740119 0.008994974 0.014911359 4 6 -0.045559364 0.008266586 -0.018560884 5 6 0.006650315 -0.004440539 -0.003109688 6 6 0.007710667 0.004011300 -0.001519145 7 1 0.001469939 0.002576706 0.002180747 8 1 0.003654965 0.001082229 0.001917721 9 1 0.003908630 -0.001114393 0.002039076 10 1 0.002526835 -0.003071964 0.003690708 11 1 0.000689928 -0.001680243 0.000211251 12 1 -0.000122458 0.001273563 0.002088934 13 1 0.000876758 0.001714294 0.000262646 14 1 -0.000074156 -0.001464579 0.001951094 15 6 0.030197620 0.023894666 0.018214035 16 6 -0.001994270 0.000783093 -0.004778682 17 8 -0.005306362 -0.000344906 -0.004077873 18 6 -0.001775981 -0.000880677 -0.003432754 19 6 0.035805253 -0.021915991 0.018712666 20 1 -0.009472004 -0.004885927 -0.016536903 21 8 0.000684878 0.002400248 0.002007562 22 8 0.000769635 -0.002241878 0.002022192 23 1 -0.008435043 0.007717837 -0.014863165 ------------------------------------------------------------------- Cartesian Forces: Max 0.045559364 RMS 0.012438018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013657425 RMS 0.003497505 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 --- -0.01134 0.00161 0.00347 0.00864 0.00866 Eigenvalues --- 0.01188 0.01429 0.01568 0.01587 0.01807 Eigenvalues --- 0.02034 0.02164 0.02290 0.02905 0.03136 Eigenvalues --- 0.03183 0.03274 0.03319 0.03386 0.03501 Eigenvalues --- 0.03675 0.03816 0.04308 0.04576 0.04988 Eigenvalues --- 0.05266 0.06384 0.06593 0.06984 0.07083 Eigenvalues --- 0.09359 0.09734 0.10310 0.10341 0.10451 Eigenvalues --- 0.13280 0.14606 0.16404 0.16612 0.21095 Eigenvalues --- 0.25008 0.25415 0.30085 0.30606 0.32147 Eigenvalues --- 0.32211 0.32614 0.32796 0.33836 0.34362 Eigenvalues --- 0.35529 0.35858 0.37589 0.37669 0.39169 Eigenvalues --- 0.39603 0.40713 0.40897 0.50302 0.56535 Eigenvalues --- 0.68258 1.18451 1.193031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D83 D82 D104 1 0.35019 0.34517 0.20303 0.20248 -0.19832 D101 D91 D89 D41 D2 1 -0.19752 -0.18863 0.18433 -0.17939 0.17486 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04646 -0.05087 -0.03579 -0.01134 2 R2 0.02156 -0.01827 -0.00258 0.00161 3 R3 0.00644 -0.00899 0.00014 0.00347 4 R4 -0.20412 0.35019 -0.00486 0.00864 5 R5 0.12821 0.07998 0.00008 0.00866 6 R6 -0.02917 0.01513 -0.00063 0.01188 7 R7 -0.00233 0.00393 -0.00488 0.01429 8 R8 0.04626 -0.04476 0.00011 0.01568 9 R9 -0.00231 0.00379 -0.00014 0.01587 10 R10 0.02055 -0.01923 0.00002 0.01807 11 R11 0.00644 -0.00910 -0.00084 0.02034 12 R12 -0.20249 0.34517 -0.00221 0.02164 13 R13 0.11019 0.07445 -0.00437 0.02290 14 R14 0.00344 0.00116 -0.00045 0.02905 15 R15 -0.00259 0.00199 0.00189 0.03136 16 R16 -0.00209 0.00334 0.00045 0.03183 17 R17 -0.00250 0.00191 0.00669 0.03274 18 R18 -0.00211 0.00336 0.00022 0.03319 19 R19 0.00556 -0.01301 0.00555 0.03386 20 R20 0.06043 -0.05506 0.00008 0.03501 21 R21 0.01979 -0.01432 0.00205 0.03675 22 R22 -0.00207 0.00366 -0.00070 0.03816 23 R23 0.00067 0.00097 -0.00872 0.04308 24 R24 -0.00258 0.00210 0.00126 0.04576 25 R25 0.00504 -0.01072 -0.01556 0.04988 26 R26 0.00067 0.00109 -0.00088 0.05266 27 R27 0.01576 -0.01484 0.00069 0.06384 28 A1 -0.05789 0.04305 0.01421 0.06593 29 A2 -0.01196 0.02336 -0.00398 0.06984 30 A3 0.13951 -0.03494 0.00001 0.07083 31 A4 0.12964 -0.05058 -0.00136 0.09359 32 A5 -0.00875 0.01200 -0.00326 0.09734 33 A6 0.01424 -0.06897 -0.00021 0.10310 34 A7 0.01460 -0.06016 0.00025 0.10341 35 A8 0.00150 -0.05260 0.00072 0.10451 36 A9 0.01015 -0.04586 -0.00150 0.13280 37 A10 -0.01689 0.01687 -0.00069 0.14606 38 A11 -0.00410 -0.00079 -0.00012 0.16404 39 A12 0.02462 -0.02438 -0.00207 0.16612 40 A13 -0.01679 0.01818 0.00555 0.21095 41 A14 0.02492 -0.02620 -0.00049 0.25008 42 A15 -0.00426 -0.00182 0.00291 0.25415 43 A16 -0.05531 0.04098 -0.00267 0.30085 44 A17 -0.01367 0.02579 0.00042 0.30606 45 A18 0.13930 -0.03574 -0.00002 0.32147 46 A19 0.13761 -0.05454 -0.00023 0.32211 47 A20 -0.00797 0.01004 0.00208 0.32614 48 A21 -0.00118 -0.06659 -0.00005 0.32796 49 A22 -0.02221 -0.04385 -0.00003 0.33836 50 A23 0.01808 -0.05517 0.00088 0.34362 51 A24 0.04322 -0.06065 0.00020 0.35529 52 A25 -0.01809 0.01365 -0.00192 0.35858 53 A26 0.00481 0.00053 0.00212 0.37589 54 A27 0.00111 -0.00218 0.00049 0.37669 55 A28 0.00573 -0.00202 -0.00019 0.39169 56 A29 0.00295 -0.00406 0.00001 0.39603 57 A30 0.00517 -0.00720 -0.00561 0.40713 58 A31 -0.01628 0.01347 0.00011 0.40897 59 A32 0.00342 0.00206 0.01241 0.50302 60 A33 0.00132 -0.00269 0.00752 0.56535 61 A34 0.00572 -0.00248 0.00154 0.68258 62 A35 0.00197 -0.00375 -0.00013 1.18451 63 A36 0.00531 -0.00780 0.00400 1.19303 64 A37 0.01625 -0.04661 0.000001000.00000 65 A38 -0.01722 -0.01201 0.000001000.00000 66 A39 0.16505 -0.12123 0.000001000.00000 67 A40 -0.01047 0.00983 0.000001000.00000 68 A41 -0.02401 0.02578 0.000001000.00000 69 A42 -0.07122 0.07602 0.000001000.00000 70 A43 0.00792 -0.00535 0.000001000.00000 71 A44 -0.00489 0.00575 0.000001000.00000 72 A45 -0.00309 -0.00041 0.000001000.00000 73 A46 0.00838 -0.01177 0.000001000.00000 74 A47 0.00730 -0.00440 0.000001000.00000 75 A48 -0.00286 0.00037 0.000001000.00000 76 A49 -0.00456 0.00401 0.000001000.00000 77 A50 0.01732 -0.01945 0.000001000.00000 78 A51 -0.01142 -0.03355 0.000001000.00000 79 A52 0.15545 -0.12186 0.000001000.00000 80 A53 -0.00933 0.00770 0.000001000.00000 81 A54 -0.08483 0.08230 0.000001000.00000 82 A55 -0.01385 0.02173 0.000001000.00000 83 A56 -0.15313 0.13621 0.000001000.00000 84 A57 -0.14416 0.13554 0.000001000.00000 85 D1 -0.15545 0.12791 0.000001000.00000 86 D2 -0.17766 0.17486 0.000001000.00000 87 D3 0.01330 -0.04159 0.000001000.00000 88 D4 -0.00891 0.00535 0.000001000.00000 89 D5 -0.06411 0.03371 0.000001000.00000 90 D6 -0.08632 0.08065 0.000001000.00000 91 D7 -0.07709 0.03644 0.000001000.00000 92 D8 -0.09930 0.08339 0.000001000.00000 93 D9 0.14783 -0.11407 0.000001000.00000 94 D10 0.14696 -0.10719 0.000001000.00000 95 D11 0.15594 -0.11684 0.000001000.00000 96 D12 -0.01771 0.05465 0.000001000.00000 97 D13 -0.01858 0.06154 0.000001000.00000 98 D14 -0.00960 0.05188 0.000001000.00000 99 D15 -0.01104 -0.04160 0.000001000.00000 100 D16 -0.01190 -0.03471 0.000001000.00000 101 D17 -0.00292 -0.04437 0.000001000.00000 102 D18 0.00156 -0.02680 0.000001000.00000 103 D19 0.00070 -0.01991 0.000001000.00000 104 D20 0.00967 -0.02957 0.000001000.00000 105 D21 0.01234 -0.00351 0.000001000.00000 106 D22 0.02298 0.01188 0.000001000.00000 107 D23 0.03032 -0.01237 0.000001000.00000 108 D24 -0.01048 0.02059 0.000001000.00000 109 D25 0.00016 0.03598 0.000001000.00000 110 D26 0.00750 0.01173 0.000001000.00000 111 D27 -0.01433 -0.00877 0.000001000.00000 112 D28 -0.00369 0.00662 0.000001000.00000 113 D29 0.00365 -0.01763 0.000001000.00000 114 D30 0.02420 -0.00994 0.000001000.00000 115 D31 0.01344 -0.02039 0.000001000.00000 116 D32 0.00172 0.00399 0.000001000.00000 117 D33 0.00017 -0.00623 0.000001000.00000 118 D34 -0.01957 0.04596 0.000001000.00000 119 D35 0.01921 -0.05129 0.000001000.00000 120 D36 -0.00052 0.00090 0.000001000.00000 121 D37 0.15782 -0.12527 0.000001000.00000 122 D38 -0.01352 0.04654 0.000001000.00000 123 D39 0.08325 -0.03254 0.000001000.00000 124 D40 0.11656 -0.04871 0.000001000.00000 125 D41 0.18088 -0.17939 0.000001000.00000 126 D42 0.00954 -0.00758 0.000001000.00000 127 D43 0.10631 -0.08666 0.000001000.00000 128 D44 0.13962 -0.10283 0.000001000.00000 129 D45 -0.15228 0.13140 0.000001000.00000 130 D46 -0.15129 0.12486 0.000001000.00000 131 D47 -0.16069 0.13431 0.000001000.00000 132 D48 0.01478 -0.03905 0.000001000.00000 133 D49 0.01577 -0.04559 0.000001000.00000 134 D50 0.00636 -0.03613 0.000001000.00000 135 D51 -0.00265 0.05883 0.000001000.00000 136 D52 -0.00165 0.05229 0.000001000.00000 137 D53 -0.01106 0.06174 0.000001000.00000 138 D54 -0.02296 0.04894 0.000001000.00000 139 D55 -0.02196 0.04240 0.000001000.00000 140 D56 -0.03137 0.05185 0.000001000.00000 141 D57 -0.05151 0.00926 0.000001000.00000 142 D58 -0.04318 0.02330 0.000001000.00000 143 D59 -0.07481 0.04300 0.000001000.00000 144 D60 -0.03146 -0.01213 0.000001000.00000 145 D61 -0.02313 0.00191 0.000001000.00000 146 D62 -0.05476 0.02160 0.000001000.00000 147 D63 -0.02875 0.01877 0.000001000.00000 148 D64 -0.02043 0.03280 0.000001000.00000 149 D65 -0.05205 0.05250 0.000001000.00000 150 D66 -0.06514 0.04129 0.000001000.00000 151 D67 -0.04642 0.05043 0.000001000.00000 152 D68 -0.04022 0.03000 0.000001000.00000 153 D69 0.00187 -0.01091 0.000001000.00000 154 D70 0.00399 -0.02034 0.000001000.00000 155 D71 -0.00691 -0.00733 0.000001000.00000 156 D72 0.00038 -0.00295 0.000001000.00000 157 D73 0.00251 -0.01238 0.000001000.00000 158 D74 -0.00840 0.00062 0.000001000.00000 159 D75 0.01162 -0.01508 0.000001000.00000 160 D76 0.01374 -0.02450 0.000001000.00000 161 D77 0.00284 -0.01150 0.000001000.00000 162 D78 0.00191 0.04261 0.000001000.00000 163 D79 0.00569 0.04316 0.000001000.00000 164 D80 -0.01428 0.01392 0.000001000.00000 165 D81 -0.01050 0.01447 0.000001000.00000 166 D82 -0.19261 0.20248 0.000001000.00000 167 D83 -0.18883 0.20303 0.000001000.00000 168 D84 0.01837 -0.01215 0.000001000.00000 169 D85 0.00868 -0.05472 0.000001000.00000 170 D86 -0.16755 0.13064 0.000001000.00000 171 D87 0.01210 0.04155 0.000001000.00000 172 D88 0.00242 -0.00103 0.000001000.00000 173 D89 -0.17382 0.18433 0.000001000.00000 174 D90 0.18974 -0.14605 0.000001000.00000 175 D91 0.18006 -0.18863 0.000001000.00000 176 D92 0.00382 -0.00327 0.000001000.00000 177 D93 0.10499 -0.11552 0.000001000.00000 178 D94 -0.08999 0.08994 0.000001000.00000 179 D95 0.01943 -0.02009 0.000001000.00000 180 D96 0.01635 -0.02042 0.000001000.00000 181 D97 -0.01829 0.01982 0.000001000.00000 182 D98 -0.01499 0.02035 0.000001000.00000 183 D99 0.02106 -0.04488 0.000001000.00000 184 D100 0.01030 -0.01240 0.000001000.00000 185 D101 0.19147 -0.19752 0.000001000.00000 186 D102 0.01705 -0.04568 0.000001000.00000 187 D103 0.00629 -0.01320 0.000001000.00000 188 D104 0.18746 -0.19832 0.000001000.00000 189 D105 0.12872 -0.10339 0.000001000.00000 190 D106 -0.06537 0.09737 0.000001000.00000 RFO step: Lambda0=3.056311196D-02 Lambda=-1.36464127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.03758925 RMS(Int)= 0.00141314 Iteration 2 RMS(Cart)= 0.00148316 RMS(Int)= 0.00063170 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00063170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72763 0.00946 0.00000 -0.02218 -0.02244 2.70518 R2 2.80790 0.00470 0.00000 0.00717 0.00738 2.81528 R3 2.08416 0.00229 0.00000 -0.00010 -0.00010 2.08407 R4 3.62353 -0.01347 0.00000 0.14012 0.13981 3.76334 R5 4.16607 -0.00015 0.00000 0.03485 0.03523 4.20130 R6 2.57838 -0.00516 0.00000 -0.00336 -0.00357 2.57481 R7 2.07660 0.00014 0.00000 0.00183 0.00183 2.07843 R8 2.72463 0.00988 0.00000 -0.01654 -0.01647 2.70816 R9 2.07639 0.00016 0.00000 0.00165 0.00165 2.07804 R10 2.80942 0.00418 0.00000 0.00764 0.00754 2.81697 R11 2.08422 0.00256 0.00000 0.00019 0.00019 2.08441 R12 3.62374 -0.01366 0.00000 0.12707 0.12664 3.75038 R13 4.18566 -0.00224 0.00000 0.00717 0.00754 4.19320 R14 2.85839 0.00041 0.00000 0.00545 0.00559 2.86398 R15 2.12817 0.00025 0.00000 0.00049 0.00049 2.12866 R16 2.12271 0.00014 0.00000 0.00071 0.00071 2.12342 R17 2.12744 0.00029 0.00000 0.00032 0.00032 2.12776 R18 2.12268 0.00016 0.00000 0.00085 0.00085 2.12352 R19 2.82520 0.00058 0.00000 -0.00708 -0.00690 2.81830 R20 2.76705 0.01064 0.00000 -0.00861 -0.00812 2.75893 R21 2.06086 0.00242 0.00000 0.00051 0.00037 2.06124 R22 2.65154 0.00316 0.00000 0.00433 0.00407 2.65560 R23 2.30619 0.00216 0.00000 0.00115 0.00115 2.30733 R24 2.65194 0.00286 0.00000 0.00244 0.00207 2.65401 R25 2.82725 0.00088 0.00000 -0.00406 -0.00402 2.82323 R26 2.30620 0.00202 0.00000 0.00124 0.00124 2.30744 R27 2.06837 0.00162 0.00000 -0.00070 -0.00066 2.06770 A1 2.10059 -0.00270 0.00000 0.00550 0.00654 2.10713 A2 2.05526 -0.00058 0.00000 0.02026 0.02033 2.07559 A3 1.61754 0.00886 0.00000 0.04934 0.04948 1.66701 A4 2.12997 0.00968 0.00000 0.04679 0.04602 2.17599 A5 2.01519 -0.00019 0.00000 -0.00018 -0.00275 2.01245 A6 1.75468 -0.00225 0.00000 -0.06605 -0.06690 1.68778 A7 1.53167 -0.00285 0.00000 -0.07263 -0.07262 1.45905 A8 1.78755 0.00025 0.00000 -0.03454 -0.03504 1.75250 A9 1.46870 -0.00008 0.00000 -0.02878 -0.02863 1.44007 A10 2.04255 -0.00032 0.00000 0.00877 0.00806 2.05061 A11 2.08985 -0.00008 0.00000 -0.00557 -0.00578 2.08407 A12 2.13192 0.00014 0.00000 -0.01264 -0.01294 2.11898 A13 2.03739 -0.00083 0.00000 0.00878 0.00816 2.04555 A14 2.13344 0.00034 0.00000 -0.01423 -0.01487 2.11856 A15 2.09262 0.00019 0.00000 -0.00652 -0.00713 2.08549 A16 2.10572 -0.00245 0.00000 0.00575 0.00669 2.11241 A17 2.06413 -0.00038 0.00000 0.02414 0.02407 2.08820 A18 1.60608 0.00857 0.00000 0.04723 0.04748 1.65357 A19 2.10535 0.00959 0.00000 0.04569 0.04502 2.15037 A20 2.00713 -0.00056 0.00000 -0.00606 -0.00826 1.99886 A21 1.77747 -0.00289 0.00000 -0.06993 -0.07088 1.70659 A22 1.60193 -0.00382 0.00000 -0.06383 -0.06394 1.53799 A23 1.76451 0.00121 0.00000 -0.02580 -0.02670 1.73781 A24 1.40354 0.00099 0.00000 -0.03545 -0.03532 1.36822 A25 1.97551 -0.00043 0.00000 0.00293 0.00195 1.97746 A26 1.89418 0.00017 0.00000 0.00037 0.00064 1.89481 A27 1.91272 -0.00048 0.00000 -0.00172 -0.00142 1.91130 A28 1.89119 0.00067 0.00000 -0.00193 -0.00180 1.88939 A29 1.93616 -0.00006 0.00000 0.00319 0.00367 1.93983 A30 1.84915 0.00019 0.00000 -0.00331 -0.00348 1.84568 A31 1.96502 -0.00076 0.00000 0.00088 0.00019 1.96521 A32 1.89960 0.00004 0.00000 0.00278 0.00299 1.90259 A33 1.91440 0.00002 0.00000 -0.00158 -0.00138 1.91302 A34 1.89328 0.00085 0.00000 -0.00141 -0.00136 1.89191 A35 1.93847 -0.00014 0.00000 0.00314 0.00353 1.94200 A36 1.84891 0.00007 0.00000 -0.00410 -0.00421 1.84470 A37 1.78542 0.00035 0.00000 -0.02959 -0.02924 1.75618 A38 1.91270 -0.00119 0.00000 -0.01270 -0.01313 1.89957 A39 1.56939 0.00578 0.00000 -0.04864 -0.04763 1.52176 A40 1.84459 -0.00028 0.00000 0.00279 0.00224 1.84682 A41 2.05605 -0.00132 0.00000 0.01899 0.01622 2.07227 A42 2.21728 -0.00166 0.00000 0.03419 0.03265 2.24992 A43 1.91842 -0.00046 0.00000 -0.00277 -0.00250 1.91591 A44 2.33938 -0.00021 0.00000 0.00256 0.00239 2.34177 A45 2.02519 0.00066 0.00000 -0.00005 -0.00022 2.02496 A46 1.88343 0.00193 0.00000 -0.00475 -0.00506 1.87838 A47 1.92060 -0.00014 0.00000 -0.00182 -0.00177 1.91883 A48 2.02381 0.00060 0.00000 0.00074 0.00064 2.02445 A49 2.33825 -0.00050 0.00000 0.00054 0.00044 2.33869 A50 1.86693 0.00081 0.00000 -0.00360 -0.00383 1.86311 A51 1.83427 -0.00024 0.00000 -0.02134 -0.02150 1.81277 A52 1.57814 0.00493 0.00000 -0.05749 -0.05622 1.52192 A53 1.84180 -0.00088 0.00000 0.00071 0.00070 1.84250 A54 2.24304 -0.00203 0.00000 0.03693 0.03522 2.27826 A55 2.02832 -0.00074 0.00000 0.01478 0.01231 2.04064 A56 1.05474 -0.00647 0.00000 0.05330 0.05297 1.10771 A57 1.04661 -0.00565 0.00000 0.05842 0.05809 1.10469 D1 -0.64165 -0.00643 0.00000 0.03098 0.03090 -0.61075 D2 2.70287 -0.00507 0.00000 0.08258 0.08287 2.78574 D3 3.01304 0.00098 0.00000 -0.02329 -0.02338 2.98966 D4 0.07437 0.00234 0.00000 0.02832 0.02860 0.10297 D5 1.17102 -0.00415 0.00000 -0.01522 -0.01596 1.15507 D6 -1.76764 -0.00279 0.00000 0.03638 0.03602 -1.73162 D7 1.24752 -0.00486 0.00000 -0.03029 -0.03118 1.21633 D8 -1.69115 -0.00350 0.00000 0.02131 0.02079 -1.67036 D9 0.63276 0.00633 0.00000 -0.01405 -0.01388 0.61888 D10 2.73249 0.00694 0.00000 -0.01336 -0.01344 2.71905 D11 -1.53522 0.00705 0.00000 -0.01757 -0.01756 -1.55278 D12 -3.01076 -0.00101 0.00000 0.04471 0.04489 -2.96587 D13 -0.91103 -0.00040 0.00000 0.04540 0.04533 -0.86570 D14 1.10444 -0.00029 0.00000 0.04119 0.04121 1.14565 D15 -1.10278 -0.00206 0.00000 -0.03326 -0.03256 -1.13534 D16 0.99695 -0.00146 0.00000 -0.03257 -0.03212 0.96484 D17 3.01243 -0.00135 0.00000 -0.03679 -0.03624 2.97619 D18 -1.57196 -0.00247 0.00000 -0.02254 -0.02259 -1.59455 D19 0.52777 -0.00186 0.00000 -0.02185 -0.02215 0.50562 D20 2.54324 -0.00175 0.00000 -0.02607 -0.02627 2.51697 D21 0.94214 0.00208 0.00000 0.02467 0.02452 0.96665 D22 -1.00907 0.00268 0.00000 0.04024 0.03992 -0.96915 D23 3.01026 0.00219 0.00000 0.02875 0.02839 3.03866 D24 3.06364 0.00111 0.00000 0.03137 0.03034 3.09397 D25 1.11242 0.00170 0.00000 0.04693 0.04574 1.15817 D26 -1.15143 0.00121 0.00000 0.03545 0.03422 -1.11721 D27 -1.13813 0.00018 0.00000 -0.00401 -0.00322 -1.14135 D28 -3.08934 0.00077 0.00000 0.01155 0.01218 -3.07716 D29 0.92999 0.00029 0.00000 0.00007 0.00066 0.93065 D30 -0.15493 0.00171 0.00000 0.02979 0.03024 -0.12469 D31 2.02494 0.00002 0.00000 0.00138 0.00067 2.02561 D32 -2.23573 0.00021 0.00000 0.01353 0.01412 -2.22161 D33 -0.00243 -0.00003 0.00000 -0.01141 -0.01144 -0.01387 D34 -2.93140 0.00152 0.00000 0.05287 0.05295 -2.87845 D35 2.93098 -0.00145 0.00000 -0.06339 -0.06356 2.86742 D36 0.00201 0.00010 0.00000 0.00090 0.00083 0.00284 D37 0.62889 0.00639 0.00000 -0.02591 -0.02588 0.60301 D38 -3.01529 -0.00121 0.00000 0.02498 0.02524 -2.99005 D39 -1.20451 0.00493 0.00000 0.02597 0.02674 -1.17777 D40 -1.34566 0.00558 0.00000 0.02165 0.02239 -1.32327 D41 -2.72009 0.00490 0.00000 -0.08966 -0.09004 -2.81013 D42 -0.08108 -0.00270 0.00000 -0.03877 -0.03893 -0.12000 D43 1.72970 0.00344 0.00000 -0.03779 -0.03742 1.69228 D44 1.58855 0.00409 0.00000 -0.04210 -0.04177 1.54678 D45 -0.59119 -0.00593 0.00000 0.04520 0.04505 -0.54613 D46 -2.69127 -0.00662 0.00000 0.04551 0.04564 -2.64562 D47 1.58008 -0.00668 0.00000 0.05018 0.05019 1.63027 D48 3.03756 0.00137 0.00000 -0.01221 -0.01219 3.02537 D49 0.93748 0.00068 0.00000 -0.01190 -0.01160 0.92587 D50 -1.07436 0.00062 0.00000 -0.00723 -0.00706 -1.08142 D51 1.14652 0.00179 0.00000 0.05935 0.05871 1.20523 D52 -0.95356 0.00109 0.00000 0.05966 0.05929 -0.89426 D53 -2.96539 0.00103 0.00000 0.06433 0.06384 -2.90156 D54 1.63684 0.00204 0.00000 0.05650 0.05624 1.69307 D55 -0.46324 0.00134 0.00000 0.05681 0.05682 -0.40642 D56 -2.47508 0.00128 0.00000 0.06148 0.06137 -2.41371 D57 1.10630 -0.00296 0.00000 -0.01414 -0.01385 1.09244 D58 -0.84586 -0.00221 0.00000 -0.00413 -0.00391 -0.84977 D59 -2.89410 -0.00291 0.00000 0.00125 0.00137 -2.89273 D60 -1.02143 -0.00224 0.00000 -0.02076 -0.01958 -1.04100 D61 -2.97358 -0.00149 0.00000 -0.01075 -0.00964 -2.98322 D62 1.26136 -0.00219 0.00000 -0.00538 -0.00435 1.25700 D63 -3.09421 -0.00108 0.00000 0.01840 0.01798 -3.07623 D64 1.23682 -0.00032 0.00000 0.02841 0.02792 1.26474 D65 -0.81142 -0.00102 0.00000 0.03379 0.03320 -0.77822 D66 0.28850 -0.00183 0.00000 0.00900 0.00925 0.29774 D67 -1.93980 -0.00055 0.00000 0.02833 0.02951 -1.91030 D68 2.33523 -0.00059 0.00000 0.02193 0.02154 2.35677 D69 -0.02709 -0.00033 0.00000 -0.02143 -0.02140 -0.04849 D70 -2.13045 -0.00048 0.00000 -0.02452 -0.02435 -2.15480 D71 2.12756 -0.00098 0.00000 -0.02049 -0.02042 2.10714 D72 2.07469 0.00008 0.00000 -0.02044 -0.02061 2.05408 D73 -0.02867 -0.00007 0.00000 -0.02353 -0.02355 -0.05222 D74 -2.05385 -0.00057 0.00000 -0.01950 -0.01962 -2.07347 D75 -2.18554 0.00066 0.00000 -0.02380 -0.02383 -2.20937 D76 1.99428 0.00052 0.00000 -0.02689 -0.02677 1.96751 D77 -0.03090 0.00002 0.00000 -0.02286 -0.02284 -0.05374 D78 -1.88149 0.00044 0.00000 0.04640 0.04661 -1.83489 D79 1.28313 0.00136 0.00000 0.06138 0.06152 1.34465 D80 0.12016 -0.00083 0.00000 0.02133 0.02134 0.14149 D81 -2.99841 0.00009 0.00000 0.03630 0.03625 -2.96216 D82 2.71733 -0.00612 0.00000 0.11417 0.11422 2.83155 D83 -0.40123 -0.00519 0.00000 0.12915 0.12913 -0.27210 D84 -0.05761 0.00023 0.00000 -0.01592 -0.01547 -0.07307 D85 1.88937 -0.00008 0.00000 -0.04116 -0.04090 1.84847 D86 -1.88382 -0.00625 0.00000 0.04741 0.04859 -1.83523 D87 -1.96975 0.00046 0.00000 0.02196 0.02218 -1.94757 D88 -0.02277 0.00016 0.00000 -0.00329 -0.00325 -0.02603 D89 2.48722 -0.00601 0.00000 0.08529 0.08624 2.57346 D90 1.78316 0.00619 0.00000 -0.07446 -0.07506 1.70810 D91 -2.55305 0.00588 0.00000 -0.09970 -0.10050 -2.65355 D92 -0.04306 -0.00029 0.00000 -0.01113 -0.01101 -0.05407 D93 1.81320 0.00337 0.00000 -0.05762 -0.05781 1.75539 D94 -2.00312 -0.00267 0.00000 0.04504 0.04702 -1.95609 D95 -0.17258 0.00091 0.00000 -0.03108 -0.03107 -0.20365 D96 2.95058 0.00016 0.00000 -0.04301 -0.04292 2.90766 D97 0.15769 -0.00080 0.00000 0.02905 0.02904 0.18673 D98 -2.95430 0.00022 0.00000 0.04473 0.04473 -2.90957 D99 1.88889 0.00095 0.00000 -0.02847 -0.02870 1.86019 D100 -0.08107 0.00050 0.00000 -0.01587 -0.01596 -0.09703 D101 -2.68173 0.00631 0.00000 -0.10189 -0.10154 -2.78327 D102 -1.28969 -0.00030 0.00000 -0.04808 -0.04832 -1.33802 D103 3.02353 -0.00075 0.00000 -0.03548 -0.03557 2.98795 D104 0.42287 0.00506 0.00000 -0.12150 -0.12116 0.30171 D105 1.95933 0.00465 0.00000 -0.04205 -0.04398 1.91536 D106 -1.86911 -0.00217 0.00000 0.05143 0.05160 -1.81751 Item Value Threshold Converged? Maximum Force 0.013657 0.000450 NO RMS Force 0.003498 0.000300 NO Maximum Displacement 0.183527 0.001800 NO RMS Displacement 0.038000 0.001200 NO Predicted change in Energy= 9.253320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293071 1.336766 0.243178 2 6 0 0.841075 0.657416 1.419374 3 6 0 0.866561 -0.704826 1.407855 4 6 0 1.328399 -1.341286 0.209777 5 6 0 2.405887 -0.729579 -0.619045 6 6 0 2.411327 0.785238 -0.572158 7 1 0 1.148636 2.427557 0.168550 8 1 0 0.273850 1.213671 2.179978 9 1 0 0.318586 -1.294214 2.157237 10 1 0 1.231801 -2.434650 0.100760 11 1 0 2.260031 -1.048934 -1.689373 12 1 0 3.401406 -1.148277 -0.308790 13 1 0 2.323651 1.173707 -1.625342 14 1 0 3.390200 1.177518 -0.183992 15 6 0 -0.185595 0.697034 -0.927399 16 6 0 -1.371468 1.150231 -0.144755 17 8 0 -1.971840 0.049067 0.489136 18 6 0 -1.404906 -1.115380 -0.054100 19 6 0 -0.218441 -0.762092 -0.890457 20 1 0 0.214465 1.353962 -1.700803 21 8 0 -1.920223 2.228321 0.020786 22 8 0 -1.983948 -2.160390 0.198127 23 1 0 0.101835 -1.499616 -1.632558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431521 0.000000 3 C 2.388824 1.362529 0.000000 4 C 2.678493 2.386507 1.433096 0.000000 5 C 2.500314 2.920195 2.545282 1.490674 0.000000 6 C 1.489783 2.539336 2.920111 2.511227 1.515553 7 H 1.102840 2.189190 3.380424 3.773352 3.488337 8 H 2.192067 1.099856 2.151305 3.394344 4.019494 9 H 3.396365 2.150883 1.099649 2.194205 3.519002 10 H 3.774602 3.384122 2.198679 1.103024 2.191772 11 H 3.218902 3.819604 3.413647 2.135458 1.126438 12 H 3.305327 3.578041 3.093374 2.145582 1.123666 13 H 2.140106 3.425622 3.853866 3.268544 2.154507 14 H 2.146109 3.056031 3.527882 3.278787 2.189786 15 C 1.991472 2.561828 2.919872 2.782103 2.974237 16 C 2.699084 2.754036 3.295544 3.690885 4.245827 17 O 3.518281 3.024553 3.077160 3.592033 4.582450 18 C 3.657933 3.218441 2.732293 2.755290 3.871711 19 C 2.824005 2.910825 2.542193 1.984615 2.638526 20 H 2.223230 3.257809 3.785180 3.486477 3.211491 21 O 3.342093 3.471104 4.277087 4.830254 5.279563 22 O 4.792805 4.172796 3.421623 3.412142 4.688884 23 H 3.603122 3.809665 3.234285 2.218947 2.632265 6 7 8 9 10 6 C 0.000000 7 H 2.200056 0.000000 8 H 3.510929 2.506913 0.000000 9 H 4.019115 4.300633 2.508388 0.000000 10 H 3.494536 4.863391 4.307095 2.522628 0.000000 11 H 2.152962 4.095493 4.902670 4.315759 2.486372 12 H 2.188173 4.253166 4.642669 3.950489 2.555322 13 H 1.125962 2.484119 4.322470 4.941541 4.146301 14 H 1.123721 2.590655 3.911687 4.585371 4.217526 15 C 2.622590 2.444583 3.183362 3.705974 3.587976 16 C 3.824321 2.842648 2.848768 3.759091 4.437191 17 O 4.569512 3.936669 3.042757 3.135763 4.072224 18 C 4.294691 4.372934 3.637830 2.809344 2.952402 19 C 3.067773 3.628259 3.684232 3.140062 2.425524 20 H 2.534460 2.349417 3.883770 4.680614 4.316733 21 O 4.603954 3.078867 3.241231 4.688810 5.628939 22 O 5.346822 5.555467 4.517706 3.144842 3.228892 23 H 3.417419 4.445499 4.682621 3.801540 2.270574 11 12 13 14 15 11 H 0.000000 12 H 1.794049 0.000000 13 H 2.224473 2.878624 0.000000 14 H 2.915569 2.329168 1.793051 0.000000 15 C 3.100016 4.080984 2.647765 3.683725 0.000000 16 C 4.517738 5.300036 3.980778 4.761908 1.491379 17 O 4.884695 5.562562 4.918036 5.520686 2.370043 18 C 4.013764 4.813168 4.648748 5.316699 2.352491 19 C 2.619804 3.686566 3.278660 4.157340 1.459964 20 H 3.155690 4.284331 2.118220 3.523797 1.090759 21 O 5.580284 6.311083 4.672517 5.417260 2.500565 22 O 4.775913 5.503033 5.744271 6.337910 3.558897 23 H 2.205482 3.572529 3.476086 4.480929 2.324895 16 17 18 19 20 16 C 0.000000 17 O 1.405286 0.000000 18 C 2.267671 1.404442 0.000000 19 C 2.354257 2.373955 1.493989 0.000000 20 H 2.231137 3.358349 3.381071 2.306892 0.000000 21 O 1.220989 2.229611 3.384006 3.559354 2.878413 22 O 3.384215 2.228572 1.221046 2.501452 4.559563 23 H 3.377257 3.346660 2.215724 1.094180 2.856615 21 22 23 21 O 0.000000 22 O 4.392755 0.000000 23 H 4.551898 2.852809 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 -1.238351 -1.316870 0.346466 2 6 0 -0.695608 -0.600443 1.460654 3 6 0 -0.720157 0.760746 1.405459 4 6 0 -1.272718 1.358696 0.226096 5 6 0 -2.412035 0.723887 -0.495763 6 6 0 -2.415772 -0.788493 -0.397814 7 1 0 -1.101544 -2.410095 0.297499 8 1 0 -0.071809 -1.133229 2.193250 9 1 0 -0.114947 1.372659 2.089939 10 1 0 -1.183460 2.447435 0.073311 11 1 0 -2.349232 1.006810 -1.584283 12 1 0 -3.379950 1.156560 -0.123526 13 1 0 -2.410554 -1.212197 -1.441001 14 1 0 -3.362090 -1.163808 0.077969 15 6 0 0.145882 -0.722269 -0.955958 16 6 0 1.388306 -1.153723 -0.252792 17 8 0 2.037455 -0.034377 0.295384 18 6 0 1.431590 1.113504 -0.241043 19 6 0 0.183372 0.737140 -0.970635 20 1 0 -0.313809 -1.403058 -1.673570 21 8 0 1.946860 -2.227818 -0.094200 22 8 0 2.029797 2.164085 -0.069633 23 1 0 -0.192554 1.450749 -1.710007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2909516 0.8893134 0.6671969 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7839682135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.003603 0.008458 -0.001880 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514363876497E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027445380 -0.009277416 -0.015790287 2 6 0.003159485 0.004444118 0.003323399 3 6 0.002750481 -0.004633582 0.001267431 4 6 -0.029754653 0.007951890 -0.014826055 5 6 0.005733962 -0.003524589 -0.000317585 6 6 0.006493910 0.003076061 0.001214032 7 1 0.001192017 0.001779701 0.003054565 8 1 0.004713852 0.001629136 0.003106833 9 1 0.005159965 -0.001820780 0.003203325 10 1 0.001635952 -0.002058495 0.004921764 11 1 0.001230754 -0.001626747 0.000273759 12 1 -0.000111530 0.001945055 0.002283711 13 1 0.001426603 0.001673477 0.000458089 14 1 -0.000226860 -0.002075622 0.002164982 15 6 0.020716385 0.007418747 0.021323782 16 6 -0.001669933 0.000683129 -0.004846520 17 8 -0.004689768 -0.000100856 -0.004317895 18 6 -0.001765550 -0.000979043 -0.004486996 19 6 0.025661020 -0.007296785 0.022409073 20 1 -0.009446594 -0.005776426 -0.015170063 21 8 0.001675501 0.001625356 0.002574612 22 8 0.001879480 -0.001409424 0.002744630 23 1 -0.008319098 0.008353096 -0.014568588 ------------------------------------------------------------------- Cartesian Forces: Max 0.029754653 RMS 0.008966595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010450516 RMS 0.002301271 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02241 0.00158 0.00347 0.00865 0.00920 Eigenvalues --- 0.01186 0.01514 0.01581 0.01589 0.01802 Eigenvalues --- 0.02024 0.02160 0.02452 0.02860 0.03126 Eigenvalues --- 0.03165 0.03316 0.03329 0.03487 0.03506 Eigenvalues --- 0.03769 0.03818 0.04329 0.04558 0.05215 Eigenvalues --- 0.05366 0.06366 0.06904 0.07081 0.07121 Eigenvalues --- 0.09347 0.09768 0.10053 0.10220 0.10353 Eigenvalues --- 0.13213 0.14568 0.16348 0.16652 0.21238 Eigenvalues --- 0.24800 0.25179 0.30030 0.30581 0.32147 Eigenvalues --- 0.32208 0.32579 0.32770 0.33789 0.34363 Eigenvalues --- 0.35526 0.35874 0.37647 0.37661 0.39148 Eigenvalues --- 0.39596 0.40690 0.40833 0.50475 0.56593 Eigenvalues --- 0.68283 1.18445 1.193001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D91 D83 D82 1 0.36903 0.35049 -0.19607 0.19599 0.19538 D89 D101 D104 D41 D2 1 0.18991 -0.18426 -0.18264 -0.16683 0.16028 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04895 -0.05635 -0.02861 -0.02241 2 R2 0.01743 -0.02183 -0.00362 0.00158 3 R3 0.00567 -0.00863 0.00087 0.00347 4 R4 -0.19688 0.36903 0.00030 0.00865 5 R5 0.15078 0.12964 -0.00207 0.00920 6 R6 -0.02946 0.03079 -0.00014 0.01186 7 R7 -0.00215 0.00518 -0.00118 0.01514 8 R8 0.04759 -0.05714 -0.00020 0.01581 9 R9 -0.00213 0.00538 0.00165 0.01589 10 R10 0.01708 -0.02449 -0.00052 0.01802 11 R11 0.00567 -0.00811 0.00003 0.02024 12 R12 -0.19437 0.35049 -0.00055 0.02160 13 R13 0.13174 0.10903 0.00358 0.02452 14 R14 -0.00023 -0.00179 -0.00012 0.02860 15 R15 -0.00220 0.00146 0.00099 0.03126 16 R16 -0.00198 0.00323 -0.00010 0.03165 17 R17 -0.00214 0.00125 -0.00003 0.03316 18 R18 -0.00200 0.00337 0.00080 0.03329 19 R19 0.00487 -0.01470 -0.00033 0.03487 20 R20 0.06129 -0.07690 0.00033 0.03506 21 R21 0.01823 -0.01015 -0.00393 0.03769 22 R22 -0.00225 0.00540 -0.00389 0.03818 23 R23 0.00081 0.00047 0.00223 0.04329 24 R24 -0.00272 0.00384 0.00072 0.04558 25 R25 0.00434 -0.01218 -0.00190 0.05215 26 R26 0.00081 0.00045 0.00279 0.05366 27 R27 0.01395 -0.01104 0.00010 0.06366 28 A1 -0.05033 0.04226 0.00183 0.06904 29 A2 -0.01082 0.01628 0.00019 0.07081 30 A3 0.14084 -0.05942 -0.00340 0.07121 31 A4 0.13154 -0.08291 -0.00024 0.09347 32 A5 -0.00679 0.01218 0.00057 0.09768 33 A6 0.01453 -0.04655 0.00021 0.10053 34 A7 0.01685 -0.03545 0.00115 0.10220 35 A8 -0.00645 -0.05309 0.00056 0.10353 36 A9 -0.00067 -0.03612 -0.00128 0.13213 37 A10 -0.01943 0.01364 -0.00077 0.14568 38 A11 -0.00361 0.00654 -0.00010 0.16348 39 A12 0.02554 -0.02689 0.00297 0.16652 40 A13 -0.02020 0.01397 -0.00379 0.21238 41 A14 0.02632 -0.02729 0.00003 0.24800 42 A15 -0.00325 0.00573 0.00303 0.25179 43 A16 -0.04638 0.04649 0.00058 0.30030 44 A17 -0.01373 0.01201 0.00024 0.30581 45 A18 0.13891 -0.05973 -0.00007 0.32147 46 A19 0.13834 -0.08600 0.00081 0.32208 47 A20 -0.00631 0.01011 0.00165 0.32579 48 A21 -0.00126 -0.04625 0.00104 0.32770 49 A22 -0.02175 -0.02310 -0.00033 0.33789 50 A23 0.01116 -0.05202 0.00099 0.34363 51 A24 0.03357 -0.04704 -0.00041 0.35526 52 A25 -0.01842 0.01146 0.00147 0.35874 53 A26 0.00465 0.00524 0.00300 0.37647 54 A27 0.00240 -0.00400 0.00214 0.37661 55 A28 0.00507 -0.00070 -0.00042 0.39148 56 A29 0.00382 -0.00585 -0.00100 0.39596 57 A30 0.00414 -0.00710 -0.00158 0.40690 58 A31 -0.01767 0.01308 0.00020 0.40833 59 A32 0.00373 0.00727 -0.00102 0.50475 60 A33 0.00275 -0.00669 -0.00069 0.56593 61 A34 0.00525 -0.00203 0.00454 0.68283 62 A35 0.00325 -0.00484 -0.00011 1.18445 63 A36 0.00418 -0.00777 0.00187 1.19300 64 A37 0.00745 -0.06489 0.000001000.00000 65 A38 -0.02082 -0.01255 0.000001000.00000 66 A39 0.17041 -0.10168 0.000001000.00000 67 A40 -0.01077 0.01409 0.000001000.00000 68 A41 -0.01601 0.02300 0.000001000.00000 69 A42 -0.06001 0.05520 0.000001000.00000 70 A43 0.00795 -0.00881 0.000001000.00000 71 A44 -0.00474 0.00896 0.000001000.00000 72 A45 -0.00331 -0.00016 0.000001000.00000 73 A46 0.00788 -0.01330 0.000001000.00000 74 A47 0.00746 -0.00807 0.000001000.00000 75 A48 -0.00321 0.00077 0.000001000.00000 76 A49 -0.00442 0.00737 0.000001000.00000 77 A50 0.01564 -0.01600 0.000001000.00000 78 A51 -0.02103 -0.05004 0.000001000.00000 79 A52 0.15951 -0.10343 0.000001000.00000 80 A53 -0.00963 0.01197 0.000001000.00000 81 A54 -0.07407 0.05655 0.000001000.00000 82 A55 -0.00666 0.02291 0.000001000.00000 83 A56 -0.15991 0.12460 0.000001000.00000 84 A57 -0.14996 0.12403 0.000001000.00000 85 D1 -0.15824 0.12787 0.000001000.00000 86 D2 -0.17259 0.16028 0.000001000.00000 87 D3 0.01017 -0.04881 0.000001000.00000 88 D4 -0.00418 -0.01640 0.000001000.00000 89 D5 -0.06388 0.04478 0.000001000.00000 90 D6 -0.07822 0.07719 0.000001000.00000 91 D7 -0.07291 0.04718 0.000001000.00000 92 D8 -0.08725 0.07959 0.000001000.00000 93 D9 0.15122 -0.10874 0.000001000.00000 94 D10 0.14902 -0.09792 0.000001000.00000 95 D11 0.15760 -0.10683 0.000001000.00000 96 D12 -0.01191 0.06256 0.000001000.00000 97 D13 -0.01411 0.07337 0.000001000.00000 98 D14 -0.00553 0.06447 0.000001000.00000 99 D15 -0.01334 -0.01884 0.000001000.00000 100 D16 -0.01553 -0.00802 0.000001000.00000 101 D17 -0.00695 -0.01693 0.000001000.00000 102 D18 -0.00273 0.00143 0.000001000.00000 103 D19 -0.00493 0.01225 0.000001000.00000 104 D20 0.00366 0.00334 0.000001000.00000 105 D21 0.00677 -0.01556 0.000001000.00000 106 D22 0.02234 0.00134 0.000001000.00000 107 D23 0.02267 -0.01418 0.000001000.00000 108 D24 -0.01410 0.00722 0.000001000.00000 109 D25 0.00146 0.02413 0.000001000.00000 110 D26 0.00180 0.00861 0.000001000.00000 111 D27 -0.01876 -0.00461 0.000001000.00000 112 D28 -0.00319 0.01230 0.000001000.00000 113 D29 -0.00286 -0.00323 0.000001000.00000 114 D30 0.01781 -0.01074 0.000001000.00000 115 D31 0.00915 -0.01074 0.000001000.00000 116 D32 -0.00112 0.01589 0.000001000.00000 117 D33 0.00041 -0.00405 0.000001000.00000 118 D34 -0.01031 0.02535 0.000001000.00000 119 D35 0.01038 -0.03182 0.000001000.00000 120 D36 -0.00034 -0.00243 0.000001000.00000 121 D37 0.16033 -0.13250 0.000001000.00000 122 D38 -0.01044 0.04478 0.000001000.00000 123 D39 0.08381 -0.04974 0.000001000.00000 124 D40 0.11302 -0.06491 0.000001000.00000 125 D41 0.17581 -0.16683 0.000001000.00000 126 D42 0.00504 0.01046 0.000001000.00000 127 D43 0.09928 -0.08406 0.000001000.00000 128 D44 0.12850 -0.09924 0.000001000.00000 129 D45 -0.15457 0.14080 0.000001000.00000 130 D46 -0.15240 0.13071 0.000001000.00000 131 D47 -0.16115 0.13842 0.000001000.00000 132 D48 0.00919 -0.02786 0.000001000.00000 133 D49 0.01135 -0.03795 0.000001000.00000 134 D50 0.00260 -0.03024 0.000001000.00000 135 D51 -0.00115 0.05165 0.000001000.00000 136 D52 0.00101 0.04156 0.000001000.00000 137 D53 -0.00774 0.04927 0.000001000.00000 138 D54 -0.01855 0.03678 0.000001000.00000 139 D55 -0.01639 0.02669 0.000001000.00000 140 D56 -0.02514 0.03440 0.000001000.00000 141 D57 -0.05109 0.03012 0.000001000.00000 142 D58 -0.03755 0.04389 0.000001000.00000 143 D59 -0.06940 0.04987 0.000001000.00000 144 D60 -0.03298 0.00372 0.000001000.00000 145 D61 -0.01943 0.01749 0.000001000.00000 146 D62 -0.05128 0.02347 0.000001000.00000 147 D63 -0.02873 0.01742 0.000001000.00000 148 D64 -0.01519 0.03119 0.000001000.00000 149 D65 -0.04704 0.03717 0.000001000.00000 150 D66 -0.05955 0.04447 0.000001000.00000 151 D67 -0.04461 0.04160 0.000001000.00000 152 D68 -0.03890 0.01925 0.000001000.00000 153 D69 0.00138 -0.02124 0.000001000.00000 154 D70 0.00433 -0.03727 0.000001000.00000 155 D71 -0.00566 -0.02398 0.000001000.00000 156 D72 -0.00095 -0.00784 0.000001000.00000 157 D73 0.00199 -0.02386 0.000001000.00000 158 D74 -0.00799 -0.01057 0.000001000.00000 159 D75 0.00913 -0.02004 0.000001000.00000 160 D76 0.01208 -0.03607 0.000001000.00000 161 D77 0.00209 -0.02277 0.000001000.00000 162 D78 0.01421 0.04614 0.000001000.00000 163 D79 0.01748 0.04676 0.000001000.00000 164 D80 -0.00908 0.01183 0.000001000.00000 165 D81 -0.00582 0.01244 0.000001000.00000 166 D82 -0.18422 0.19538 0.000001000.00000 167 D83 -0.18096 0.19599 0.000001000.00000 168 D84 0.01781 -0.01502 0.000001000.00000 169 D85 -0.00345 -0.07255 0.000001000.00000 170 D86 -0.18473 0.11773 0.000001000.00000 171 D87 0.02261 0.05716 0.000001000.00000 172 D88 0.00134 -0.00037 0.000001000.00000 173 D89 -0.17994 0.18991 0.000001000.00000 174 D90 0.20416 -0.13854 0.000001000.00000 175 D91 0.18289 -0.19607 0.000001000.00000 176 D92 0.00161 -0.00579 0.000001000.00000 177 D93 0.10114 -0.12865 0.000001000.00000 178 D94 -0.10122 0.08790 0.000001000.00000 179 D95 0.01179 -0.01659 0.000001000.00000 180 D96 0.00910 -0.01681 0.000001000.00000 181 D97 -0.01143 0.01696 0.000001000.00000 182 D98 -0.00815 0.01536 0.000001000.00000 183 D99 0.01218 -0.04479 0.000001000.00000 184 D100 0.00698 -0.01158 0.000001000.00000 185 D101 0.18372 -0.18426 0.000001000.00000 186 D102 0.00824 -0.04317 0.000001000.00000 187 D103 0.00304 -0.00996 0.000001000.00000 188 D104 0.17978 -0.18264 0.000001000.00000 189 D105 0.14420 -0.09917 0.000001000.00000 190 D106 -0.05740 0.10736 0.000001000.00000 RFO step: Lambda0=1.951651114D-02 Lambda=-4.71947430D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.03700812 RMS(Int)= 0.00106526 Iteration 2 RMS(Cart)= 0.00117670 RMS(Int)= 0.00041057 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00041057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70518 0.00176 0.00000 -0.02331 -0.02326 2.68193 R2 2.81528 0.00221 0.00000 -0.00514 -0.00458 2.81070 R3 2.08407 0.00140 0.00000 -0.00187 -0.00187 2.08220 R4 3.76334 -0.01006 0.00000 0.17006 0.16990 3.93324 R5 4.20130 0.00058 0.00000 0.12542 0.12598 4.32728 R6 2.57481 0.00379 0.00000 0.01837 0.01857 2.59338 R7 2.07843 0.00054 0.00000 0.00281 0.00281 2.08124 R8 2.70816 -0.00004 0.00000 -0.02835 -0.02821 2.67995 R9 2.07804 0.00059 0.00000 0.00328 0.00328 2.08131 R10 2.81697 0.00209 0.00000 -0.00885 -0.00956 2.80740 R11 2.08441 0.00141 0.00000 -0.00015 -0.00015 2.08426 R12 3.75038 -0.01045 0.00000 0.13066 0.12996 3.88033 R13 4.19320 -0.00101 0.00000 0.07947 0.07990 4.27311 R14 2.86398 -0.00099 0.00000 -0.00176 -0.00196 2.86202 R15 2.12866 0.00004 0.00000 -0.00033 -0.00033 2.12833 R16 2.12342 -0.00019 0.00000 0.00141 0.00141 2.12483 R17 2.12776 0.00004 0.00000 -0.00199 -0.00199 2.12577 R18 2.12352 -0.00017 0.00000 0.00278 0.00278 2.12631 R19 2.81830 -0.00049 0.00000 -0.00822 -0.00789 2.81041 R20 2.75893 0.00002 0.00000 -0.03548 -0.03480 2.72413 R21 2.06124 0.00246 0.00000 0.00055 0.00018 2.06142 R22 2.65560 0.00189 0.00000 0.00530 0.00486 2.66047 R23 2.30733 0.00103 0.00000 0.00036 0.00036 2.30769 R24 2.65401 0.00196 0.00000 0.00390 0.00331 2.65732 R25 2.82323 -0.00037 0.00000 -0.00519 -0.00516 2.81807 R26 2.30744 0.00088 0.00000 0.00018 0.00018 2.30762 R27 2.06770 0.00174 0.00000 0.00073 0.00055 2.06825 A1 2.10713 -0.00119 0.00000 0.00467 0.00404 2.11117 A2 2.07559 -0.00085 0.00000 0.00737 0.00679 2.08238 A3 1.66701 0.00256 0.00000 -0.01251 -0.01266 1.65436 A4 2.17599 0.00333 0.00000 -0.02759 -0.02766 2.14834 A5 2.01245 -0.00024 0.00000 0.01412 0.01334 2.02578 A6 1.68778 0.00145 0.00000 -0.01018 -0.01010 1.67768 A7 1.45905 0.00072 0.00000 -0.01450 -0.01429 1.44476 A8 1.75250 0.00111 0.00000 -0.03708 -0.03670 1.71581 A9 1.44007 0.00097 0.00000 -0.01101 -0.01107 1.42899 A10 2.05061 -0.00119 0.00000 0.00321 0.00275 2.05335 A11 2.08407 0.00056 0.00000 0.00829 0.00851 2.09258 A12 2.11898 0.00071 0.00000 -0.01179 -0.01155 2.10743 A13 2.04555 -0.00135 0.00000 0.00272 0.00233 2.04788 A14 2.11856 0.00095 0.00000 -0.01161 -0.01141 2.10715 A15 2.08549 0.00055 0.00000 0.00697 0.00714 2.09263 A16 2.11241 -0.00056 0.00000 0.02530 0.02450 2.13691 A17 2.08820 -0.00131 0.00000 -0.00634 -0.00720 2.08101 A18 1.65357 0.00259 0.00000 -0.01652 -0.01614 1.63743 A19 2.15037 0.00349 0.00000 -0.03142 -0.03112 2.11925 A20 1.99886 -0.00040 0.00000 0.00612 0.00581 2.00467 A21 1.70659 0.00086 0.00000 -0.02219 -0.02209 1.68450 A22 1.53799 -0.00029 0.00000 -0.00992 -0.00990 1.52808 A23 1.73781 0.00177 0.00000 -0.01920 -0.01927 1.71854 A24 1.36822 0.00184 0.00000 -0.01601 -0.01600 1.35222 A25 1.97746 -0.00021 0.00000 0.00149 -0.00008 1.97739 A26 1.89481 0.00043 0.00000 0.00541 0.00578 1.90059 A27 1.91130 -0.00045 0.00000 -0.00257 -0.00205 1.90925 A28 1.88939 -0.00031 0.00000 0.00460 0.00495 1.89434 A29 1.93983 0.00037 0.00000 -0.00574 -0.00515 1.93468 A30 1.84568 0.00021 0.00000 -0.00310 -0.00334 1.84233 A31 1.96521 -0.00064 0.00000 0.00297 0.00257 1.96778 A32 1.90259 0.00036 0.00000 0.01451 0.01458 1.91717 A33 1.91302 -0.00009 0.00000 -0.01305 -0.01303 1.89999 A34 1.89191 -0.00012 0.00000 0.00706 0.00691 1.89883 A35 1.94200 0.00046 0.00000 -0.00860 -0.00845 1.93355 A36 1.84470 0.00009 0.00000 -0.00237 -0.00232 1.84238 A37 1.75618 -0.00055 0.00000 -0.05879 -0.05809 1.69809 A38 1.89957 0.00000 0.00000 -0.00970 -0.00996 1.88962 A39 1.52176 0.00447 0.00000 -0.01251 -0.01233 1.50943 A40 1.84682 0.00094 0.00000 0.00686 0.00593 1.85275 A41 2.07227 -0.00047 0.00000 0.02568 0.02395 2.09622 A42 2.24992 -0.00272 0.00000 0.00694 0.00615 2.25607 A43 1.91591 -0.00090 0.00000 -0.00618 -0.00556 1.91035 A44 2.34177 0.00011 0.00000 0.00612 0.00580 2.34756 A45 2.02496 0.00078 0.00000 -0.00014 -0.00045 2.02451 A46 1.87838 0.00035 0.00000 -0.00558 -0.00583 1.87254 A47 1.91883 -0.00071 0.00000 -0.00614 -0.00597 1.91286 A48 2.02445 0.00073 0.00000 0.00060 0.00053 2.02498 A49 2.33869 -0.00004 0.00000 0.00520 0.00509 2.34379 A50 1.86311 0.00134 0.00000 -0.00578 -0.00617 1.85694 A51 1.81277 -0.00093 0.00000 -0.03784 -0.03785 1.77492 A52 1.52192 0.00395 0.00000 -0.01872 -0.01816 1.50376 A53 1.84250 0.00049 0.00000 0.00686 0.00703 1.84953 A54 2.27826 -0.00323 0.00000 0.00098 0.00007 2.27834 A55 2.04064 0.00014 0.00000 0.02393 0.02264 2.06327 A56 1.10771 -0.00519 0.00000 0.02949 0.02894 1.13665 A57 1.10469 -0.00468 0.00000 0.02976 0.02914 1.13384 D1 -0.61075 -0.00485 0.00000 0.03204 0.03206 -0.57869 D2 2.78574 -0.00531 0.00000 0.03508 0.03504 2.82079 D3 2.98966 0.00083 0.00000 -0.03583 -0.03579 2.95387 D4 0.10297 0.00037 0.00000 -0.03280 -0.03280 0.07017 D5 1.15507 -0.00179 0.00000 0.01318 0.01304 1.16810 D6 -1.73162 -0.00225 0.00000 0.01621 0.01602 -1.71560 D7 1.21633 -0.00219 0.00000 -0.00691 -0.00653 1.20980 D8 -1.67036 -0.00265 0.00000 -0.00388 -0.00355 -1.67390 D9 0.61888 0.00483 0.00000 0.01716 0.01716 0.63604 D10 2.71905 0.00452 0.00000 0.03788 0.03782 2.75687 D11 -1.55278 0.00477 0.00000 0.03597 0.03587 -1.51691 D12 -2.96587 -0.00079 0.00000 0.08114 0.08138 -2.88449 D13 -0.86570 -0.00111 0.00000 0.10187 0.10204 -0.76366 D14 1.14565 -0.00086 0.00000 0.09995 0.10009 1.24574 D15 -1.13534 0.00116 0.00000 0.03730 0.03760 -1.09774 D16 0.96484 0.00084 0.00000 0.05803 0.05825 1.02309 D17 2.97619 0.00110 0.00000 0.05611 0.05631 3.03250 D18 -1.59455 0.00072 0.00000 0.05846 0.05844 -1.53611 D19 0.50562 0.00040 0.00000 0.07918 0.07910 0.58472 D20 2.51697 0.00065 0.00000 0.07727 0.07716 2.59413 D21 0.96665 0.00072 0.00000 0.00768 0.00846 0.97511 D22 -0.96915 -0.00008 0.00000 0.02898 0.02907 -0.94008 D23 3.03866 0.00105 0.00000 0.02875 0.02942 3.06808 D24 3.09397 0.00028 0.00000 0.00808 0.00842 3.10240 D25 1.15817 -0.00052 0.00000 0.02938 0.02903 1.18720 D26 -1.11721 0.00061 0.00000 0.02915 0.02938 -1.08783 D27 -1.14135 0.00066 0.00000 0.01163 0.01198 -1.12937 D28 -3.07716 -0.00013 0.00000 0.03294 0.03259 -3.04457 D29 0.93065 0.00099 0.00000 0.03270 0.03294 0.96359 D30 -0.12469 0.00102 0.00000 0.03712 0.03722 -0.08748 D31 2.02561 0.00112 0.00000 0.02328 0.02386 2.04947 D32 -2.22161 0.00054 0.00000 0.04283 0.04294 -2.17867 D33 -0.01387 0.00019 0.00000 -0.01307 -0.01306 -0.02693 D34 -2.87845 -0.00047 0.00000 -0.00655 -0.00661 -2.88506 D35 2.86742 0.00063 0.00000 -0.01301 -0.01295 2.85447 D36 0.00284 -0.00003 0.00000 -0.00649 -0.00650 -0.00366 D37 0.60301 0.00459 0.00000 -0.04805 -0.04851 0.55450 D38 -2.99005 -0.00130 0.00000 0.01729 0.01699 -2.97307 D39 -1.17777 0.00205 0.00000 -0.01667 -0.01660 -1.19437 D40 -1.32327 0.00246 0.00000 -0.02883 -0.02826 -1.35152 D41 -2.81013 0.00531 0.00000 -0.05751 -0.05797 -2.86809 D42 -0.12000 -0.00058 0.00000 0.00784 0.00753 -0.11247 D43 1.69228 0.00277 0.00000 -0.02613 -0.02605 1.66622 D44 1.54678 0.00318 0.00000 -0.03828 -0.03771 1.50907 D45 -0.54613 -0.00473 0.00000 0.09359 0.09378 -0.45235 D46 -2.64562 -0.00451 0.00000 0.08307 0.08352 -2.56211 D47 1.63027 -0.00475 0.00000 0.08518 0.08543 1.71570 D48 3.02537 0.00110 0.00000 0.03473 0.03436 3.05973 D49 0.92587 0.00133 0.00000 0.02421 0.02409 0.94996 D50 -1.08142 0.00108 0.00000 0.02632 0.02601 -1.05541 D51 1.20523 -0.00124 0.00000 0.06606 0.06578 1.27101 D52 -0.89426 -0.00101 0.00000 0.05554 0.05551 -0.83875 D53 -2.90156 -0.00125 0.00000 0.05764 0.05743 -2.84413 D54 1.69307 -0.00086 0.00000 0.05810 0.05785 1.75092 D55 -0.40642 -0.00063 0.00000 0.04758 0.04758 -0.35884 D56 -2.41371 -0.00087 0.00000 0.04969 0.04950 -2.36421 D57 1.09244 0.00013 0.00000 0.03812 0.03868 1.13113 D58 -0.84977 -0.00054 0.00000 0.04856 0.04849 -0.80128 D59 -2.89273 -0.00161 0.00000 0.03127 0.03134 -2.86139 D60 -1.04100 0.00000 0.00000 0.01979 0.02058 -1.02043 D61 -2.98322 -0.00067 0.00000 0.03022 0.03038 -2.95284 D62 1.25700 -0.00175 0.00000 0.01293 0.01323 1.27024 D63 -3.07623 -0.00023 0.00000 0.02367 0.02408 -3.05215 D64 1.26474 -0.00090 0.00000 0.03411 0.03389 1.29863 D65 -0.77822 -0.00198 0.00000 0.01682 0.01674 -0.76148 D66 0.29774 -0.00132 0.00000 0.03187 0.03153 0.32928 D67 -1.91030 -0.00192 0.00000 0.02139 0.02152 -1.88877 D68 2.35677 -0.00133 0.00000 0.01052 0.01066 2.36743 D69 -0.04849 -0.00027 0.00000 -0.07417 -0.07405 -0.12254 D70 -2.15480 -0.00023 0.00000 -0.09907 -0.09894 -2.25374 D71 2.10714 -0.00052 0.00000 -0.09560 -0.09549 2.01165 D72 2.05408 -0.00007 0.00000 -0.06322 -0.06333 1.99075 D73 -0.05222 -0.00004 0.00000 -0.08812 -0.08822 -0.14044 D74 -2.07347 -0.00033 0.00000 -0.08465 -0.08477 -2.15824 D75 -2.20937 0.00020 0.00000 -0.06742 -0.06731 -2.27668 D76 1.96751 0.00024 0.00000 -0.09232 -0.09220 1.87531 D77 -0.05374 -0.00005 0.00000 -0.08886 -0.08875 -0.14249 D78 -1.83489 -0.00070 0.00000 0.05215 0.05172 -1.78316 D79 1.34465 -0.00016 0.00000 0.05929 0.05877 1.40341 D80 0.14149 -0.00061 0.00000 0.02097 0.02092 0.16241 D81 -2.96216 -0.00007 0.00000 0.02810 0.02796 -2.93420 D82 2.83155 -0.00548 0.00000 0.09397 0.09494 2.92649 D83 -0.27210 -0.00494 0.00000 0.10110 0.10198 -0.17012 D84 -0.07307 0.00027 0.00000 -0.03782 -0.03718 -0.11025 D85 1.84847 -0.00002 0.00000 -0.07968 -0.07905 1.76941 D86 -1.83523 -0.00498 0.00000 -0.00674 -0.00625 -1.84148 D87 -1.94757 0.00048 0.00000 0.02953 0.02951 -1.91806 D88 -0.02603 0.00019 0.00000 -0.01232 -0.01237 -0.03839 D89 2.57346 -0.00477 0.00000 0.06061 0.06044 2.63389 D90 1.70810 0.00505 0.00000 -0.06026 -0.06005 1.64804 D91 -2.65355 0.00476 0.00000 -0.10212 -0.10193 -2.75548 D92 -0.05407 -0.00020 0.00000 -0.02918 -0.02912 -0.08319 D93 1.75539 0.00180 0.00000 -0.07263 -0.07297 1.68243 D94 -1.95609 -0.00306 0.00000 0.02149 0.02198 -1.93411 D95 -0.20365 0.00077 0.00000 -0.02016 -0.01998 -0.22363 D96 2.90766 0.00034 0.00000 -0.02568 -0.02539 2.88227 D97 0.18673 -0.00060 0.00000 0.01227 0.01209 0.19882 D98 -2.90957 -0.00012 0.00000 0.01843 0.01806 -2.89151 D99 1.86019 0.00153 0.00000 -0.01906 -0.01921 1.84098 D100 -0.09703 0.00023 0.00000 -0.00010 -0.00004 -0.09707 D101 -2.78327 0.00565 0.00000 -0.05386 -0.05469 -2.83796 D102 -1.33802 0.00095 0.00000 -0.02704 -0.02698 -1.36499 D103 2.98795 -0.00035 0.00000 -0.00808 -0.00781 2.98015 D104 0.30171 0.00507 0.00000 -0.06184 -0.06246 0.23925 D105 1.91536 0.00450 0.00000 -0.02417 -0.02429 1.89106 D106 -1.81751 -0.00099 0.00000 0.05026 0.05093 -1.76658 Item Value Threshold Converged? Maximum Force 0.010451 0.000450 NO RMS Force 0.002301 0.000300 NO Maximum Displacement 0.167234 0.001800 NO RMS Displacement 0.037012 0.001200 NO Predicted change in Energy= 7.844570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304357 1.341502 0.266602 2 6 0 0.826751 0.654096 1.412698 3 6 0 0.869435 -0.717500 1.396428 4 6 0 1.357521 -1.339916 0.219325 5 6 0 2.396698 -0.716005 -0.639680 6 6 0 2.427714 0.794948 -0.540605 7 1 0 1.121806 2.423983 0.171816 8 1 0 0.223392 1.189801 2.162322 9 1 0 0.303695 -1.306995 2.134995 10 1 0 1.257512 -2.432523 0.106649 11 1 0 2.202636 -1.000619 -1.711968 12 1 0 3.401244 -1.154232 -0.388403 13 1 0 2.397492 1.226922 -1.578825 14 1 0 3.399785 1.146037 -0.095775 15 6 0 -0.216382 0.669265 -0.985437 16 6 0 -1.361118 1.154670 -0.169511 17 8 0 -1.925627 0.074772 0.535626 18 6 0 -1.394381 -1.105982 -0.012990 19 6 0 -0.255944 -0.770054 -0.915741 20 1 0 0.221334 1.311629 -1.750771 21 8 0 -1.910861 2.235275 -0.023378 22 8 0 -1.968223 -2.141414 0.286623 23 1 0 0.075524 -1.526417 -1.634013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419215 0.000000 3 C 2.388546 1.372357 0.000000 4 C 2.682361 2.383682 1.418168 0.000000 5 C 2.499578 2.924751 2.545245 1.485613 0.000000 6 C 1.487358 2.529489 2.909953 2.506083 1.514515 7 H 1.101851 2.181593 3.381166 3.771572 3.484738 8 H 2.187522 1.101344 2.154475 3.385403 4.025739 9 H 3.392160 2.154339 1.101384 2.186646 3.525444 10 H 3.777703 3.379132 2.180696 1.102945 2.191161 11 H 3.194866 3.794032 3.394069 2.135236 1.126261 12 H 3.324854 3.625194 3.128324 2.140237 1.124409 13 H 2.147946 3.427035 3.868832 3.302051 2.157998 14 H 2.135496 3.022913 3.478809 3.232660 2.183853 15 C 2.081381 2.615226 2.962329 2.822309 2.977701 16 C 2.707371 2.746039 3.306441 3.710142 4.223939 17 O 3.479910 2.946261 3.030024 3.588934 4.548534 18 C 3.653975 3.172364 2.694855 2.771581 3.862267 19 C 2.879434 2.936335 2.572036 2.053384 2.667516 20 H 2.289896 3.287311 3.800297 3.493263 3.174591 21 O 3.349708 3.472313 4.297066 4.850074 5.257846 22 O 4.779213 4.110329 3.363258 3.421622 4.684268 23 H 3.653399 3.821182 3.235462 2.261230 2.652040 6 7 8 9 10 6 C 0.000000 7 H 2.206059 0.000000 8 H 3.510094 2.508480 0.000000 9 H 4.011041 4.294599 2.498237 0.000000 10 H 3.493548 4.858839 4.291436 2.508139 0.000000 11 H 2.155647 4.055211 4.870880 4.301042 2.500195 12 H 2.184085 4.279405 4.701004 3.998210 2.544541 13 H 1.124907 2.474888 4.327155 4.959554 4.187113 14 H 1.125192 2.625631 3.897485 4.536460 4.175692 15 C 2.684197 2.491789 3.220674 3.730037 3.603624 16 C 3.823920 2.809372 2.819459 3.760604 4.449881 17 O 4.541861 3.864970 2.916798 3.071992 4.074668 18 C 4.301201 4.338894 3.552435 2.745489 2.967585 19 C 3.129214 3.644564 3.680390 3.147776 2.469744 20 H 2.568964 2.396773 3.914989 4.686485 4.306082 21 O 4.600576 3.044795 3.228829 4.702181 5.643034 22 O 5.350775 5.514011 4.406633 3.045381 3.243840 23 H 3.480960 4.467817 4.670318 3.782278 2.290858 11 12 13 14 15 11 H 0.000000 12 H 1.792228 0.000000 13 H 2.240008 2.845087 0.000000 14 H 2.941662 2.318808 1.791806 0.000000 15 C 3.027872 4.094974 2.737777 3.754393 0.000000 16 C 4.441260 5.297078 4.014789 4.761482 1.487203 17 O 4.821898 5.544352 4.948505 5.468664 2.364016 18 C 3.979467 4.810539 4.719383 5.297402 2.341973 19 C 2.594562 3.714930 3.386490 4.208099 1.441549 20 H 3.045251 4.248334 2.184583 3.587336 1.090854 21 O 5.499382 6.311930 4.690212 5.421682 2.499840 22 O 4.763596 5.501033 5.821086 6.306272 3.547817 23 H 2.192521 3.570782 3.602146 4.534192 2.308004 16 17 18 19 20 16 C 0.000000 17 O 1.407859 0.000000 18 C 2.266308 1.406194 0.000000 19 C 2.341545 2.368130 1.491257 0.000000 20 H 2.242582 3.371478 3.387515 2.293136 0.000000 21 O 1.221179 2.231698 3.380955 3.545005 2.895387 22 O 3.382426 2.230538 1.221140 2.501641 4.568221 23 H 3.375934 3.357938 2.228251 1.094473 2.844186 21 22 23 21 O 0.000000 22 O 4.388029 0.000000 23 H 4.548647 2.871231 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 -1.236360 -1.312783 0.404899 2 6 0 -0.667883 -0.560445 1.465556 3 6 0 -0.715672 0.807932 1.372683 4 6 0 -1.300881 1.361375 0.205450 5 6 0 -2.405536 0.690334 -0.527002 6 6 0 -2.423975 -0.812169 -0.337523 7 1 0 -1.059158 -2.399316 0.358847 8 1 0 -0.003272 -1.052566 2.192924 9 1 0 -0.092669 1.438507 2.026356 10 1 0 -1.213612 2.445316 0.021216 11 1 0 -2.301319 0.911334 -1.626440 12 1 0 -3.387200 1.144505 -0.219821 13 1 0 -2.478190 -1.304209 -1.347658 14 1 0 -3.355073 -1.134699 0.205697 15 6 0 0.174096 -0.717975 -1.005408 16 6 0 1.383561 -1.157078 -0.259650 17 8 0 2.001184 -0.038894 0.332190 18 6 0 1.423169 1.108788 -0.238866 19 6 0 0.215165 0.722874 -1.023496 20 1 0 -0.323374 -1.403149 -1.693175 21 8 0 1.946555 -2.228370 -0.096398 22 8 0 2.016798 2.158837 -0.048642 23 1 0 -0.176526 1.436571 -1.754992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2862304 0.8906131 0.6703402 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7625027641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007365 -0.000135 -0.001313 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.441725062124E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016529383 -0.005387216 -0.002617065 2 6 0.003983009 0.011410797 -0.003021271 3 6 0.003353335 -0.008184088 -0.003307943 4 6 -0.018416238 -0.000376468 -0.002328019 5 6 0.005254621 -0.002662908 -0.001242147 6 6 0.004898136 0.004311452 0.001014927 7 1 0.001446904 0.001620161 0.002277236 8 1 0.004262825 0.001349881 0.002203972 9 1 0.004985172 -0.001397834 0.002456799 10 1 0.001355562 -0.001874514 0.003209540 11 1 0.000954404 -0.001491636 0.000033844 12 1 0.000006699 0.001659237 0.002336033 13 1 0.000049234 0.001422524 0.000498620 14 1 -0.000348728 -0.001603485 0.001775012 15 6 0.010099709 -0.003417968 0.011800944 16 6 -0.002237452 0.001754017 -0.003472088 17 8 -0.005250473 -0.000401445 -0.004808253 18 6 -0.003785685 -0.001386837 -0.003967140 19 6 0.014538608 0.002524870 0.011388629 20 1 -0.006605904 -0.005127839 -0.009714283 21 8 0.002087235 0.001682074 0.002573411 22 8 0.002266358 -0.001436226 0.002796014 23 1 -0.006367946 0.007013450 -0.009886773 ------------------------------------------------------------------- Cartesian Forces: Max 0.018416238 RMS 0.005601157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008886934 RMS 0.001716958 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 --- -0.03276 0.00295 0.00369 0.00864 0.00995 Eigenvalues --- 0.01183 0.01527 0.01571 0.01596 0.01856 Eigenvalues --- 0.02015 0.02153 0.02386 0.02816 0.03108 Eigenvalues --- 0.03131 0.03314 0.03338 0.03472 0.03485 Eigenvalues --- 0.03718 0.03782 0.04447 0.04538 0.05182 Eigenvalues --- 0.05322 0.06350 0.06880 0.07076 0.07081 Eigenvalues --- 0.09363 0.09744 0.10023 0.10210 0.10268 Eigenvalues --- 0.13132 0.14527 0.16249 0.16617 0.21160 Eigenvalues --- 0.24680 0.25067 0.29978 0.30530 0.32147 Eigenvalues --- 0.32198 0.32502 0.32710 0.33753 0.34356 Eigenvalues --- 0.35513 0.35862 0.37592 0.37630 0.39097 Eigenvalues --- 0.39555 0.40635 0.40785 0.50420 0.56551 Eigenvalues --- 0.68152 1.18441 1.192941000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 D91 D83 D89 1 0.41410 0.38747 -0.18717 0.18110 0.17847 D82 R5 D101 D104 D41 1 0.17506 0.17111 -0.16069 -0.15821 -0.15303 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04835 -0.07955 -0.01225 -0.03276 2 R2 0.01509 -0.01755 0.00428 0.00295 3 R3 0.00519 -0.00762 -0.00348 0.00369 4 R4 -0.18587 0.41410 0.00032 0.00864 5 R5 0.17106 0.17111 -0.00179 0.00995 6 R6 -0.03185 0.04630 -0.00026 0.01183 7 R7 -0.00194 0.00427 0.00038 0.01527 8 R8 0.04874 -0.07098 -0.00090 0.01571 9 R9 -0.00193 0.00428 -0.00165 0.01596 10 R10 0.01669 -0.01645 -0.00309 0.01856 11 R11 0.00520 -0.00748 -0.00020 0.02015 12 R12 -0.18342 0.38747 -0.00017 0.02153 13 R13 0.15026 0.14879 0.00400 0.02386 14 R14 -0.00075 0.00562 0.00034 0.02816 15 R15 -0.00192 0.00068 0.00081 0.03108 16 R16 -0.00189 0.00277 -0.00012 0.03131 17 R17 -0.00189 0.00020 -0.00004 0.03314 18 R18 -0.00190 0.00337 -0.00122 0.03338 19 R19 0.00386 -0.01246 -0.00102 0.03472 20 R20 0.06151 -0.10334 0.00163 0.03485 21 R21 0.01760 -0.00955 -0.00355 0.03718 22 R22 -0.00164 0.00813 0.00139 0.03782 23 R23 0.00099 0.00016 -0.00348 0.04447 24 R24 -0.00231 0.00510 -0.00021 0.04538 25 R25 0.00345 -0.00859 -0.00075 0.05182 26 R26 0.00099 0.00026 0.00322 0.05322 27 R27 0.01262 -0.01168 0.00022 0.06350 28 A1 -0.04553 0.02965 0.00313 0.06880 29 A2 -0.00539 0.02147 -0.00439 0.07076 30 A3 0.14871 -0.04643 0.00186 0.07081 31 A4 0.13838 -0.07321 -0.00634 0.09363 32 A5 -0.00534 0.00632 0.00493 0.09744 33 A6 0.00921 -0.05431 -0.00072 0.10023 34 A7 0.01400 -0.04531 0.00109 0.10210 35 A8 -0.01377 -0.05085 0.00169 0.10268 36 A9 -0.00939 -0.02919 0.00017 0.13132 37 A10 -0.02020 0.01601 -0.00021 0.14527 38 A11 -0.00463 0.01065 -0.00013 0.16249 39 A12 0.02519 -0.03112 0.00098 0.16617 40 A13 -0.01941 0.01990 -0.00523 0.21160 41 A14 0.02483 -0.03126 -0.00048 0.24680 42 A15 -0.00491 0.00659 -0.00182 0.25067 43 A16 -0.03969 0.02795 0.00142 0.29978 44 A17 -0.00894 0.01843 -0.00110 0.30530 45 A18 0.14518 -0.04492 0.00010 0.32147 46 A19 0.14410 -0.07380 0.00107 0.32198 47 A20 -0.00602 0.00892 0.00192 0.32502 48 A21 -0.00877 -0.05789 0.00068 0.32710 49 A22 -0.02736 -0.03424 0.00020 0.33753 50 A23 0.00606 -0.04669 0.00192 0.34356 51 A24 0.02720 -0.03635 -0.00042 0.35513 52 A25 -0.01718 0.01088 0.00093 0.35862 53 A26 0.00418 0.00573 -0.00491 0.37592 54 A27 0.00272 -0.00713 0.00037 0.37630 55 A28 0.00406 0.00281 -0.00089 0.39097 56 A29 0.00423 -0.00943 0.00142 0.39555 57 A30 0.00351 -0.00349 0.00334 0.40635 58 A31 -0.01891 0.01436 -0.00046 0.40785 59 A32 0.00439 0.00485 -0.00653 0.50420 60 A33 0.00351 -0.01230 -0.00321 0.56551 61 A34 0.00484 0.00247 0.00789 0.68152 62 A35 0.00451 -0.00921 0.00001 1.18441 63 A36 0.00318 -0.00104 0.00164 1.19294 64 A37 -0.00236 -0.06287 0.000001000.00000 65 A38 -0.02383 -0.00826 0.000001000.00000 66 A39 0.17494 -0.10115 0.000001000.00000 67 A40 -0.01094 0.02050 0.000001000.00000 68 A41 -0.00657 0.00754 0.000001000.00000 69 A42 -0.05229 0.04566 0.000001000.00000 70 A43 0.00760 -0.01250 0.000001000.00000 71 A44 -0.00436 0.01068 0.000001000.00000 72 A45 -0.00338 0.00163 0.000001000.00000 73 A46 0.00703 -0.01214 0.000001000.00000 74 A47 0.00710 -0.01150 0.000001000.00000 75 A48 -0.00329 0.00370 0.000001000.00000 76 A49 -0.00409 0.00793 0.000001000.00000 77 A50 0.01682 -0.01376 0.000001000.00000 78 A51 -0.03165 -0.04165 0.000001000.00000 79 A52 0.16304 -0.09902 0.000001000.00000 80 A53 -0.00962 0.01680 0.000001000.00000 81 A54 -0.06772 0.04382 0.000001000.00000 82 A55 0.00049 0.01235 0.000001000.00000 83 A56 -0.16400 0.12838 0.000001000.00000 84 A57 -0.15305 0.12500 0.000001000.00000 85 D1 -0.16054 0.11806 0.000001000.00000 86 D2 -0.16580 0.14160 0.000001000.00000 87 D3 0.00545 -0.05176 0.000001000.00000 88 D4 0.00019 -0.02822 0.000001000.00000 89 D5 -0.06556 0.03058 0.000001000.00000 90 D6 -0.07082 0.05412 0.000001000.00000 91 D7 -0.07220 0.02217 0.000001000.00000 92 D8 -0.07746 0.04571 0.000001000.00000 93 D9 0.15555 -0.09388 0.000001000.00000 94 D10 0.15200 -0.07749 0.000001000.00000 95 D11 0.16017 -0.08297 0.000001000.00000 96 D12 -0.00496 0.07373 0.000001000.00000 97 D13 -0.00851 0.09012 0.000001000.00000 98 D14 -0.00035 0.08465 0.000001000.00000 99 D15 -0.01691 -0.01106 0.000001000.00000 100 D16 -0.02045 0.00533 0.000001000.00000 101 D17 -0.01229 -0.00014 0.000001000.00000 102 D18 -0.00695 0.01493 0.000001000.00000 103 D19 -0.01050 0.03133 0.000001000.00000 104 D20 -0.00233 0.02585 0.000001000.00000 105 D21 0.00385 0.01156 0.000001000.00000 106 D22 0.02270 0.01639 0.000001000.00000 107 D23 0.01687 0.00763 0.000001000.00000 108 D24 -0.01449 0.02452 0.000001000.00000 109 D25 0.00436 0.02934 0.000001000.00000 110 D26 -0.00147 0.02058 0.000001000.00000 111 D27 -0.02067 0.00902 0.000001000.00000 112 D28 -0.00182 0.01385 0.000001000.00000 113 D29 -0.00765 0.00509 0.000001000.00000 114 D30 0.01328 0.01293 0.000001000.00000 115 D31 0.00383 -0.00149 0.000001000.00000 116 D32 -0.00282 0.02174 0.000001000.00000 117 D33 0.00035 -0.00670 0.000001000.00000 118 D34 -0.00058 0.01051 0.000001000.00000 119 D35 0.00096 -0.02390 0.000001000.00000 120 D36 0.00004 -0.00669 0.000001000.00000 121 D37 0.16421 -0.12951 0.000001000.00000 122 D38 -0.00398 0.04145 0.000001000.00000 123 D39 0.08647 -0.03566 0.000001000.00000 124 D40 0.11122 -0.03811 0.000001000.00000 125 D41 0.17020 -0.15303 0.000001000.00000 126 D42 0.00201 0.01793 0.000001000.00000 127 D43 0.09246 -0.05917 0.000001000.00000 128 D44 0.11721 -0.06163 0.000001000.00000 129 D45 -0.15665 0.14571 0.000001000.00000 130 D46 -0.15348 0.13094 0.000001000.00000 131 D47 -0.16141 0.13581 0.000001000.00000 132 D48 0.00498 -0.02010 0.000001000.00000 133 D49 0.00814 -0.03487 0.000001000.00000 134 D50 0.00021 -0.03000 0.000001000.00000 135 D51 0.00388 0.05934 0.000001000.00000 136 D52 0.00705 0.04458 0.000001000.00000 137 D53 -0.00089 0.04944 0.000001000.00000 138 D54 -0.01293 0.03874 0.000001000.00000 139 D55 -0.00976 0.02398 0.000001000.00000 140 D56 -0.01769 0.02884 0.000001000.00000 141 D57 -0.05060 0.01995 0.000001000.00000 142 D58 -0.03324 0.02251 0.000001000.00000 143 D59 -0.06507 0.03099 0.000001000.00000 144 D60 -0.03502 0.00856 0.000001000.00000 145 D61 -0.01766 0.01111 0.000001000.00000 146 D62 -0.04949 0.01960 0.000001000.00000 147 D63 -0.02807 0.02166 0.000001000.00000 148 D64 -0.01071 0.02422 0.000001000.00000 149 D65 -0.04254 0.03270 0.000001000.00000 150 D66 -0.05049 0.02242 0.000001000.00000 151 D67 -0.04000 0.04298 0.000001000.00000 152 D68 -0.03685 0.01885 0.000001000.00000 153 D69 -0.00010 -0.03174 0.000001000.00000 154 D70 0.00347 -0.04921 0.000001000.00000 155 D71 -0.00572 -0.04424 0.000001000.00000 156 D72 -0.00312 -0.01540 0.000001000.00000 157 D73 0.00044 -0.03287 0.000001000.00000 158 D74 -0.00874 -0.02790 0.000001000.00000 159 D75 0.00581 -0.02317 0.000001000.00000 160 D76 0.00937 -0.04064 0.000001000.00000 161 D77 0.00018 -0.03567 0.000001000.00000 162 D78 0.02549 0.02191 0.000001000.00000 163 D79 0.02981 0.02795 0.000001000.00000 164 D80 -0.00364 -0.00451 0.000001000.00000 165 D81 0.00068 0.00152 0.000001000.00000 166 D82 -0.17577 0.17506 0.000001000.00000 167 D83 -0.17145 0.18110 0.000001000.00000 168 D84 0.01701 -0.01731 0.000001000.00000 169 D85 -0.01547 -0.06243 0.000001000.00000 170 D86 -0.19484 0.11341 0.000001000.00000 171 D87 0.03314 0.04775 0.000001000.00000 172 D88 0.00066 0.00263 0.000001000.00000 173 D89 -0.17872 0.17847 0.000001000.00000 174 D90 0.21174 -0.14205 0.000001000.00000 175 D91 0.17926 -0.18717 0.000001000.00000 176 D92 -0.00011 -0.01133 0.000001000.00000 177 D93 0.09811 -0.13096 0.000001000.00000 178 D94 -0.10476 0.08576 0.000001000.00000 179 D95 0.00344 0.00755 0.000001000.00000 180 D96 -0.00008 0.00311 0.000001000.00000 181 D97 -0.00374 -0.00461 0.000001000.00000 182 D98 0.00112 -0.00689 0.000001000.00000 183 D99 0.00572 -0.02626 0.000001000.00000 184 D100 0.00277 -0.00072 0.000001000.00000 185 D101 0.17726 -0.16069 0.000001000.00000 186 D102 -0.00023 -0.02378 0.000001000.00000 187 D103 -0.00318 0.00176 0.000001000.00000 188 D104 0.17131 -0.15821 0.000001000.00000 189 D105 0.15129 -0.09603 0.000001000.00000 190 D106 -0.05110 0.09967 0.000001000.00000 RFO step: Lambda0=4.071666686D-03 Lambda=-6.78110828D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.04043075 RMS(Int)= 0.00088847 Iteration 2 RMS(Cart)= 0.00105119 RMS(Int)= 0.00028729 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00028729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68193 -0.00544 0.00000 -0.04354 -0.04367 2.63825 R2 2.81070 0.00071 0.00000 0.00357 0.00401 2.81471 R3 2.08220 0.00116 0.00000 -0.00155 -0.00155 2.08065 R4 3.93324 -0.00136 0.00000 0.16017 0.16000 4.09324 R5 4.32728 0.00208 0.00000 0.12493 0.12500 4.45228 R6 2.59338 0.00889 0.00000 0.02572 0.02617 2.61955 R7 2.08124 -0.00018 0.00000 0.00074 0.00074 2.08198 R8 2.67995 -0.00375 0.00000 -0.03406 -0.03349 2.64646 R9 2.08131 -0.00017 0.00000 0.00087 0.00087 2.08218 R10 2.80740 0.00275 0.00000 0.00800 0.00768 2.81508 R11 2.08426 0.00141 0.00000 -0.00126 -0.00126 2.08301 R12 3.88033 -0.00168 0.00000 0.12740 0.12714 4.00747 R13 4.27311 0.00156 0.00000 0.10305 0.10330 4.37641 R14 2.86202 0.00085 0.00000 0.01195 0.01200 2.87402 R15 2.12833 0.00018 0.00000 -0.00157 -0.00157 2.12676 R16 2.12483 -0.00012 0.00000 0.00050 0.00050 2.12532 R17 2.12577 0.00008 0.00000 -0.00336 -0.00336 2.12240 R18 2.12631 -0.00010 0.00000 0.00200 0.00200 2.12830 R19 2.81041 0.00089 0.00000 -0.00412 -0.00402 2.80639 R20 2.72413 -0.00357 0.00000 -0.05964 -0.06007 2.66406 R21 2.06142 0.00041 0.00000 0.00275 0.00267 2.06409 R22 2.66047 0.00124 0.00000 0.00948 0.00950 2.66997 R23 2.30769 0.00086 0.00000 -0.00044 -0.00044 2.30725 R24 2.65732 0.00123 0.00000 0.00683 0.00673 2.66406 R25 2.81807 0.00129 0.00000 -0.00046 -0.00054 2.81753 R26 2.30762 0.00084 0.00000 -0.00038 -0.00038 2.30724 R27 2.06825 -0.00011 0.00000 0.00116 0.00066 2.06892 A1 2.11117 -0.00060 0.00000 -0.01873 -0.01897 2.09220 A2 2.08238 -0.00030 0.00000 0.02302 0.02333 2.10570 A3 1.65436 0.00209 0.00000 0.01438 0.01388 1.66824 A4 2.14834 0.00203 0.00000 0.00188 0.00063 2.14897 A5 2.02578 -0.00053 0.00000 0.00728 0.00678 2.03256 A6 1.67768 0.00047 0.00000 -0.02421 -0.02420 1.65348 A7 1.44476 0.00019 0.00000 -0.03305 -0.03270 1.41206 A8 1.71581 0.00118 0.00000 -0.02214 -0.02192 1.69389 A9 1.42899 0.00131 0.00000 0.00423 0.00403 1.43302 A10 2.05335 -0.00053 0.00000 0.00953 0.00913 2.06249 A11 2.09258 0.00000 0.00000 0.01009 0.01014 2.10272 A12 2.10743 0.00059 0.00000 -0.01406 -0.01402 2.09341 A13 2.04788 -0.00076 0.00000 0.01624 0.01655 2.06443 A14 2.10715 0.00081 0.00000 -0.01392 -0.01427 2.09288 A15 2.09263 0.00008 0.00000 0.00383 0.00360 2.09623 A16 2.13691 -0.00134 0.00000 -0.01134 -0.01186 2.12504 A17 2.08101 -0.00001 0.00000 0.01663 0.01659 2.09760 A18 1.63743 0.00208 0.00000 0.01232 0.01231 1.64974 A19 2.11925 0.00217 0.00000 0.00227 0.00232 2.12157 A20 2.00467 0.00001 0.00000 0.00568 0.00573 2.01040 A21 1.68450 0.00005 0.00000 -0.03925 -0.03962 1.64487 A22 1.52808 -0.00027 0.00000 -0.03115 -0.03153 1.49655 A23 1.71854 0.00145 0.00000 -0.00368 -0.00360 1.71494 A24 1.35222 0.00187 0.00000 0.00506 0.00503 1.35725 A25 1.97739 -0.00026 0.00000 0.00513 0.00391 1.98130 A26 1.90059 0.00008 0.00000 0.00285 0.00329 1.90388 A27 1.90925 -0.00019 0.00000 -0.00777 -0.00759 1.90166 A28 1.89434 -0.00014 0.00000 0.00770 0.00800 1.90234 A29 1.93468 0.00028 0.00000 -0.01194 -0.01156 1.92312 A30 1.84233 0.00026 0.00000 0.00444 0.00429 1.84662 A31 1.96778 0.00001 0.00000 0.00399 0.00365 1.97143 A32 1.91717 -0.00028 0.00000 0.00559 0.00538 1.92255 A33 1.89999 -0.00044 0.00000 -0.01714 -0.01702 1.88296 A34 1.89883 -0.00014 0.00000 0.01304 0.01330 1.91213 A35 1.93355 0.00043 0.00000 -0.01573 -0.01604 1.91750 A36 1.84238 0.00044 0.00000 0.01090 0.01099 1.85338 A37 1.69809 0.00027 0.00000 -0.02840 -0.02791 1.67018 A38 1.88962 0.00064 0.00000 0.00388 0.00361 1.89323 A39 1.50943 0.00166 0.00000 -0.00917 -0.00925 1.50018 A40 1.85275 0.00120 0.00000 0.01640 0.01613 1.86888 A41 2.09622 -0.00089 0.00000 0.00823 0.00792 2.10413 A42 2.25607 -0.00151 0.00000 -0.01116 -0.01110 2.24497 A43 1.91035 -0.00074 0.00000 -0.01067 -0.01091 1.89944 A44 2.34756 -0.00006 0.00000 0.00796 0.00807 2.35563 A45 2.02451 0.00078 0.00000 0.00255 0.00268 2.02719 A46 1.87254 -0.00015 0.00000 0.00349 0.00291 1.87545 A47 1.91286 -0.00056 0.00000 -0.00982 -0.01034 1.90252 A48 2.02498 0.00079 0.00000 0.00418 0.00444 2.02942 A49 2.34379 -0.00024 0.00000 0.00568 0.00593 2.34972 A50 1.85694 0.00100 0.00000 -0.00023 -0.00068 1.85626 A51 1.77492 0.00049 0.00000 0.00030 0.00033 1.77525 A52 1.50376 0.00164 0.00000 -0.00480 -0.00462 1.49914 A53 1.84953 0.00056 0.00000 0.01290 0.01305 1.86258 A54 2.27834 -0.00164 0.00000 -0.02053 -0.02068 2.25765 A55 2.06327 -0.00046 0.00000 0.00989 0.00993 2.07320 A56 1.13665 -0.00156 0.00000 0.02435 0.02401 1.16066 A57 1.13384 -0.00147 0.00000 0.01797 0.01759 1.15143 D1 -0.57869 -0.00368 0.00000 0.00550 0.00548 -0.57321 D2 2.82079 -0.00402 0.00000 -0.01596 -0.01596 2.80482 D3 2.95387 0.00062 0.00000 -0.03021 -0.03034 2.92353 D4 0.07017 0.00028 0.00000 -0.05166 -0.05179 0.01838 D5 1.16810 -0.00193 0.00000 -0.01773 -0.01807 1.15003 D6 -1.71560 -0.00227 0.00000 -0.03918 -0.03952 -1.75512 D7 1.20980 -0.00235 0.00000 -0.05480 -0.05438 1.15542 D8 -1.67390 -0.00268 0.00000 -0.07625 -0.07583 -1.74974 D9 0.63604 0.00362 0.00000 0.03911 0.03887 0.67491 D10 2.75687 0.00325 0.00000 0.06250 0.06246 2.81933 D11 -1.51691 0.00338 0.00000 0.06901 0.06896 -1.44796 D12 -2.88449 -0.00049 0.00000 0.07733 0.07710 -2.80739 D13 -0.76366 -0.00086 0.00000 0.10072 0.10069 -0.66297 D14 1.24574 -0.00074 0.00000 0.10723 0.10718 1.35293 D15 -1.09774 0.00097 0.00000 0.04111 0.04097 -1.05677 D16 1.02309 0.00060 0.00000 0.06450 0.06456 1.08765 D17 3.03250 0.00073 0.00000 0.07101 0.07105 3.10355 D18 -1.53611 0.00123 0.00000 0.06287 0.06227 -1.47384 D19 0.58472 0.00086 0.00000 0.08626 0.08586 0.67059 D20 2.59413 0.00098 0.00000 0.09277 0.09235 2.68648 D21 0.97511 0.00152 0.00000 0.05628 0.05637 1.03148 D22 -0.94008 -0.00004 0.00000 0.04879 0.04907 -0.89101 D23 3.06808 0.00081 0.00000 0.06346 0.06376 3.13184 D24 3.10240 0.00137 0.00000 0.03575 0.03541 3.13780 D25 1.18720 -0.00020 0.00000 0.02826 0.02811 1.21531 D26 -1.08783 0.00066 0.00000 0.04294 0.04280 -1.04502 D27 -1.12937 0.00115 0.00000 0.03354 0.03359 -1.09578 D28 -3.04457 -0.00041 0.00000 0.02605 0.02629 -3.01828 D29 0.96359 0.00045 0.00000 0.04073 0.04099 1.00458 D30 -0.08748 0.00087 0.00000 0.07557 0.07589 -0.01159 D31 2.04947 0.00081 0.00000 0.03031 0.03089 2.08036 D32 -2.17867 -0.00007 0.00000 0.04445 0.04469 -2.13398 D33 -0.02693 0.00008 0.00000 -0.01373 -0.01341 -0.04034 D34 -2.88506 -0.00041 0.00000 -0.03846 -0.03808 -2.92314 D35 2.85447 0.00032 0.00000 0.01170 0.01164 2.86611 D36 -0.00366 -0.00016 0.00000 -0.01304 -0.01303 -0.01669 D37 0.55450 0.00319 0.00000 -0.02588 -0.02610 0.52840 D38 -2.97307 -0.00089 0.00000 0.00909 0.00883 -2.96424 D39 -1.19437 0.00201 0.00000 0.01513 0.01527 -1.17910 D40 -1.35152 0.00284 0.00000 0.02772 0.02765 -1.32387 D41 -2.86809 0.00380 0.00000 -0.00440 -0.00440 -2.87250 D42 -0.11247 -0.00029 0.00000 0.03057 0.03053 -0.08195 D43 1.66622 0.00262 0.00000 0.03661 0.03696 1.70319 D44 1.50907 0.00344 0.00000 0.04920 0.04934 1.55841 D45 -0.45235 -0.00331 0.00000 0.07334 0.07304 -0.37931 D46 -2.56211 -0.00302 0.00000 0.05817 0.05786 -2.50425 D47 1.71570 -0.00328 0.00000 0.05554 0.05508 1.77078 D48 3.05973 0.00060 0.00000 0.03732 0.03726 3.09699 D49 0.94996 0.00089 0.00000 0.02215 0.02208 0.97204 D50 -1.05541 0.00063 0.00000 0.01952 0.01930 -1.03611 D51 1.27101 -0.00106 0.00000 0.05983 0.05987 1.33088 D52 -0.83875 -0.00077 0.00000 0.04466 0.04468 -0.79407 D53 -2.84413 -0.00103 0.00000 0.04203 0.04191 -2.80222 D54 1.75092 -0.00135 0.00000 0.04794 0.04847 1.79940 D55 -0.35884 -0.00106 0.00000 0.03277 0.03329 -0.32555 D56 -2.36421 -0.00131 0.00000 0.03014 0.03052 -2.33370 D57 1.13113 -0.00078 0.00000 0.00694 0.00699 1.13812 D58 -0.80128 -0.00191 0.00000 -0.00722 -0.00720 -0.80848 D59 -2.86139 -0.00179 0.00000 -0.01638 -0.01644 -2.87783 D60 -1.02043 0.00021 0.00000 0.02234 0.02292 -0.99750 D61 -2.95284 -0.00093 0.00000 0.00818 0.00873 -2.94411 D62 1.27024 -0.00080 0.00000 -0.00098 -0.00051 1.26973 D63 -3.05215 -0.00011 0.00000 0.02597 0.02603 -3.02612 D64 1.29863 -0.00124 0.00000 0.01181 0.01184 1.31046 D65 -0.76148 -0.00112 0.00000 0.00266 0.00260 -0.75889 D66 0.32928 -0.00172 0.00000 -0.01926 -0.01933 0.30994 D67 -1.88877 -0.00074 0.00000 0.01674 0.01695 -1.87182 D68 2.36743 -0.00053 0.00000 0.00329 0.00322 2.37066 D69 -0.12254 0.00005 0.00000 -0.07192 -0.07219 -0.19473 D70 -2.25374 0.00050 0.00000 -0.09092 -0.09121 -2.34494 D71 2.01165 -0.00020 0.00000 -0.10290 -0.10312 1.90853 D72 1.99075 -0.00011 0.00000 -0.05954 -0.05968 1.93107 D73 -0.14044 0.00033 0.00000 -0.07854 -0.07869 -0.21914 D74 -2.15824 -0.00036 0.00000 -0.09051 -0.09061 -2.24885 D75 -2.27668 0.00028 0.00000 -0.05632 -0.05632 -2.33300 D76 1.87531 0.00073 0.00000 -0.07532 -0.07534 1.79997 D77 -0.14249 0.00003 0.00000 -0.08730 -0.08725 -0.22974 D78 -1.78316 -0.00211 0.00000 -0.02526 -0.02504 -1.80820 D79 1.40341 -0.00145 0.00000 -0.02050 -0.02032 1.38309 D80 0.16241 -0.00102 0.00000 -0.02726 -0.02751 0.13491 D81 -2.93420 -0.00036 0.00000 -0.02249 -0.02279 -2.95698 D82 2.92649 -0.00408 0.00000 0.00081 0.00118 2.92767 D83 -0.17012 -0.00342 0.00000 0.00557 0.00589 -0.16422 D84 -0.11025 0.00022 0.00000 -0.03401 -0.03362 -0.14387 D85 1.76941 0.00139 0.00000 -0.02860 -0.02826 1.74116 D86 -1.84148 -0.00225 0.00000 -0.01818 -0.01785 -1.85934 D87 -1.91806 -0.00081 0.00000 -0.01042 -0.01031 -1.92837 D88 -0.03839 0.00035 0.00000 -0.00501 -0.00495 -0.04334 D89 2.63389 -0.00329 0.00000 0.00541 0.00546 2.63935 D90 1.64804 0.00235 0.00000 -0.04868 -0.04853 1.59952 D91 -2.75548 0.00352 0.00000 -0.04327 -0.04317 -2.79865 D92 -0.08319 -0.00013 0.00000 -0.03286 -0.03276 -0.11595 D93 1.68243 0.00126 0.00000 -0.03808 -0.03782 1.64461 D94 -1.93411 -0.00189 0.00000 0.00544 0.00564 -1.92848 D95 -0.22363 0.00140 0.00000 0.05051 0.05068 -0.17295 D96 2.88227 0.00085 0.00000 0.04697 0.04721 2.92948 D97 0.19882 -0.00108 0.00000 -0.05283 -0.05292 0.14590 D98 -2.89151 -0.00087 0.00000 -0.05354 -0.05365 -2.94515 D99 1.84098 0.00185 0.00000 0.03921 0.03895 1.87993 D100 -0.09707 0.00038 0.00000 0.03506 0.03519 -0.06188 D101 -2.83796 0.00391 0.00000 0.03604 0.03600 -2.80196 D102 -1.36499 0.00163 0.00000 0.03987 0.03964 -1.32536 D103 2.98015 0.00016 0.00000 0.03572 0.03587 3.01602 D104 0.23925 0.00369 0.00000 0.03670 0.03669 0.27594 D105 1.89106 0.00243 0.00000 -0.00889 -0.00902 1.88205 D106 -1.76658 -0.00142 0.00000 0.00184 0.00175 -1.76483 Item Value Threshold Converged? Maximum Force 0.008887 0.000450 NO RMS Force 0.001717 0.000300 NO Maximum Displacement 0.170609 0.001800 NO RMS Displacement 0.040405 0.001200 NO Predicted change in Energy=-2.006600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308530 1.355021 0.302678 2 6 0 0.861448 0.659178 1.427411 3 6 0 0.921210 -0.725586 1.406807 4 6 0 1.380085 -1.352707 0.241733 5 6 0 2.374119 -0.703970 -0.658362 6 6 0 2.430644 0.808611 -0.510247 7 1 0 1.095628 2.428927 0.185765 8 1 0 0.274120 1.172758 2.205296 9 1 0 0.393977 -1.309865 2.177976 10 1 0 1.284861 -2.444737 0.125878 11 1 0 2.124949 -0.958457 -1.725953 12 1 0 3.387973 -1.150970 -0.465550 13 1 0 2.440150 1.285823 -1.526904 14 1 0 3.395821 1.108693 -0.013439 15 6 0 -0.242863 0.630364 -1.023907 16 6 0 -1.378004 1.161214 -0.226970 17 8 0 -1.980427 0.093752 0.475785 18 6 0 -1.426089 -1.104389 -0.018767 19 6 0 -0.291569 -0.775318 -0.928481 20 1 0 0.233039 1.245646 -1.790718 21 8 0 -1.900204 2.256632 -0.092544 22 8 0 -1.980261 -2.137513 0.322172 23 1 0 0.047225 -1.531862 -1.643674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396103 0.000000 3 C 2.387057 1.386206 0.000000 4 C 2.709358 2.392175 1.400445 0.000000 5 C 2.509686 2.914927 2.525141 1.489675 0.000000 6 C 1.489480 2.497845 2.882229 2.518023 1.520866 7 H 1.101031 2.174519 3.387080 3.792730 3.487425 8 H 2.173287 1.101736 2.158707 3.384776 4.016546 9 H 3.384489 2.158473 1.101843 2.173311 3.511820 10 H 3.803942 3.392279 2.174512 1.102279 2.198132 11 H 3.183404 3.762564 3.364135 2.140571 1.125433 12 H 3.345781 3.639131 3.125955 2.138355 1.124672 13 H 2.152376 3.407780 3.867765 3.348679 2.172097 14 H 2.125416 2.949773 3.391958 3.191676 2.178428 15 C 2.166051 2.688735 3.016959 2.858037 2.960180 16 C 2.745096 2.829163 3.393468 3.761187 4.212295 17 O 3.526755 3.049844 3.155568 3.666069 4.569980 18 C 3.691905 3.230236 2.772285 2.829157 3.874402 19 C 2.935033 2.989558 2.631896 2.120662 2.680289 20 H 2.356045 3.330945 3.818834 3.492564 3.109253 21 O 3.356348 3.533955 4.370589 4.888697 5.230215 22 O 4.797324 4.137432 3.404189 3.451712 4.687975 23 H 3.703143 3.859428 3.274045 2.315896 2.659075 6 7 8 9 10 6 C 0.000000 7 H 2.211815 0.000000 8 H 3.486742 2.516215 0.000000 9 H 3.982775 4.294157 2.485665 0.000000 10 H 3.507384 4.877704 4.293232 2.508528 0.000000 11 H 2.166545 4.023498 4.839666 4.284905 2.518741 12 H 2.181384 4.300549 4.714786 3.997185 2.539036 13 H 1.123127 2.459199 4.316687 4.964933 4.240691 14 H 1.126248 2.659622 3.830392 4.434274 4.135508 15 C 2.728234 2.547488 3.314999 3.797646 3.621076 16 C 3.835410 2.810035 2.940335 3.876844 4.496468 17 O 4.576115 3.872888 3.039481 3.241202 4.150719 18 C 4.333072 4.345711 3.608680 2.860165 3.027656 19 C 3.177137 3.665112 3.733037 3.225801 2.526611 20 H 2.580712 2.459817 3.996890 4.723036 4.289358 21 O 4.585574 3.013660 3.344030 4.810242 5.682887 22 O 5.369231 5.507456 4.425639 3.125063 3.285412 23 H 3.527486 4.487075 4.709674 3.843766 2.344440 11 12 13 14 15 11 H 0.000000 12 H 1.794689 0.000000 13 H 2.275031 2.821844 0.000000 14 H 2.970005 2.304462 1.798682 0.000000 15 C 2.936623 4.082633 2.807347 3.806556 0.000000 16 C 4.360118 5.302608 4.035301 4.778887 1.485077 17 O 4.775867 5.590632 4.997330 5.493040 2.357151 18 C 3.942797 4.834975 4.789091 5.305523 2.328025 19 C 2.551286 3.727527 3.474004 4.240713 1.409759 20 H 2.905441 4.177733 2.223185 3.630519 1.092269 21 O 5.404320 6.302040 4.673172 5.419585 2.501792 22 O 4.736849 5.514681 5.888832 6.289097 3.534349 23 H 2.156966 3.562816 3.698524 4.565446 2.267925 16 17 18 19 20 16 C 0.000000 17 O 1.412889 0.000000 18 C 2.275658 1.409757 0.000000 19 C 2.328651 2.362094 1.490973 0.000000 20 H 2.246751 3.370953 3.378635 2.258973 0.000000 21 O 1.220944 2.237740 3.395098 3.532593 2.908026 22 O 3.397921 2.236547 1.220939 2.504274 4.561662 23 H 3.360206 3.353521 2.234661 1.094824 2.787597 21 22 23 21 O 0.000000 22 O 4.414397 0.000000 23 H 4.533339 2.888263 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 -1.252041 -1.313496 0.444243 2 6 0 -0.740602 -0.535139 1.484288 3 6 0 -0.803690 0.844181 1.361550 4 6 0 -1.331393 1.381877 0.181018 5 6 0 -2.375678 0.669223 -0.606845 6 6 0 -2.420961 -0.827470 -0.340586 7 1 0 -1.044676 -2.393807 0.397354 8 1 0 -0.107656 -0.989551 2.263205 9 1 0 -0.232887 1.484082 2.053481 10 1 0 -1.244906 2.461598 -0.023294 11 1 0 -2.190229 0.840757 -1.703560 12 1 0 -3.377130 1.132580 -0.389401 13 1 0 -2.489568 -1.380858 -1.315505 14 1 0 -3.354719 -1.085952 0.233625 15 6 0 0.217362 -0.696717 -1.022800 16 6 0 1.398319 -1.168487 -0.255840 17 8 0 2.039380 -0.052255 0.326673 18 6 0 1.454959 1.106250 -0.224449 19 6 0 0.269355 0.712001 -1.038030 20 1 0 -0.301894 -1.367346 -1.711046 21 8 0 1.929282 -2.251961 -0.069120 22 8 0 2.026596 2.160768 0.003395 23 1 0 -0.112186 1.412731 -1.787727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2682820 0.8764166 0.6628879 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9166562391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.004716 0.009344 0.000930 Ang= 1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469320532615E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264351 -0.001322535 0.003161274 2 6 -0.000451908 0.014112704 -0.003004142 3 6 0.001092894 -0.014983897 -0.006481499 4 6 -0.000569771 0.000762028 0.007046907 5 6 0.001936861 -0.000214346 -0.000916549 6 6 0.001436088 0.000838414 0.000581156 7 1 0.000788642 0.001044442 0.001665234 8 1 0.002471407 0.000846611 0.001305433 9 1 0.003386376 -0.000884752 0.001568411 10 1 0.000137206 -0.000788530 0.001954806 11 1 0.001379090 -0.000699990 -0.000062076 12 1 -0.000122584 0.001298575 0.001918611 13 1 0.000082426 0.000169806 0.000203137 14 1 -0.000427839 -0.000789888 0.000523892 15 6 -0.000351300 -0.000251692 -0.000853760 16 6 -0.002832172 -0.001054641 0.001062910 17 8 -0.002843412 -0.000355602 -0.004726449 18 6 -0.004456126 0.001232754 -0.000857706 19 6 -0.000112780 -0.000138287 -0.000064405 20 1 -0.003076492 -0.003255666 -0.004028927 21 8 0.002141483 -0.000017204 0.002038207 22 8 0.002313515 0.000435469 0.002008161 23 1 -0.002185956 0.004016229 -0.004042628 ------------------------------------------------------------------- Cartesian Forces: Max 0.014983897 RMS 0.003281703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011792450 RMS 0.001422054 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 --- -0.04162 0.00342 0.00728 0.00868 0.01145 Eigenvalues --- 0.01188 0.01544 0.01580 0.01613 0.01797 Eigenvalues --- 0.02012 0.02153 0.02305 0.02796 0.03095 Eigenvalues --- 0.03118 0.03313 0.03331 0.03458 0.03473 Eigenvalues --- 0.03648 0.03769 0.04409 0.04532 0.05171 Eigenvalues --- 0.05418 0.06344 0.06841 0.07052 0.07079 Eigenvalues --- 0.09241 0.09677 0.10116 0.10241 0.10300 Eigenvalues --- 0.13106 0.14509 0.16170 0.16606 0.21133 Eigenvalues --- 0.24619 0.24977 0.30025 0.30460 0.32147 Eigenvalues --- 0.32207 0.32583 0.32693 0.33799 0.34350 Eigenvalues --- 0.35511 0.35857 0.37509 0.37599 0.39074 Eigenvalues --- 0.39509 0.40575 0.40858 0.50335 0.56529 Eigenvalues --- 0.67991 1.18452 1.192911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D91 1 0.43818 0.41777 0.20457 0.18739 -0.17908 D89 D83 D82 D45 D90 1 0.17404 0.15459 0.14973 0.14360 -0.13870 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04789 -0.08586 0.00322 -0.04162 2 R2 0.01380 -0.01650 0.00018 0.00342 3 R3 0.00515 -0.00686 -0.00415 0.00728 4 R4 -0.18520 0.43818 0.00058 0.00868 5 R5 0.17435 0.20457 0.00296 0.01145 6 R6 -0.03159 0.06167 0.00101 0.01188 7 R7 -0.00191 0.00340 -0.00105 0.01544 8 R8 0.04939 -0.08496 -0.00071 0.01580 9 R9 -0.00191 0.00374 0.00243 0.01613 10 R10 0.01754 -0.01680 0.00246 0.01797 11 R11 0.00516 -0.00716 -0.00002 0.02012 12 R12 -0.18352 0.41777 0.00003 0.02153 13 R13 0.15342 0.18739 0.00281 0.02305 14 R14 -0.00084 0.00338 0.00017 0.02796 15 R15 -0.00190 -0.00040 0.00095 0.03095 16 R16 -0.00188 0.00261 0.00010 0.03118 17 R17 -0.00188 -0.00088 -0.00003 0.03313 18 R18 -0.00189 0.00328 -0.00084 0.03331 19 R19 0.00361 -0.00870 0.00145 0.03458 20 R20 0.06114 -0.10194 0.00055 0.03473 21 R21 0.01638 -0.01332 -0.00359 0.03648 22 R22 -0.00166 0.00414 0.00049 0.03769 23 R23 0.00101 -0.00044 -0.00195 0.04409 24 R24 -0.00213 0.00101 -0.00029 0.04532 25 R25 0.00345 -0.00612 -0.00044 0.05171 26 R26 0.00101 -0.00050 0.00123 0.05418 27 R27 0.01176 -0.01561 0.00026 0.06344 28 A1 -0.04237 0.02141 0.00205 0.06841 29 A2 -0.00440 0.02118 0.00174 0.07052 30 A3 0.14871 -0.04121 -0.00005 0.07079 31 A4 0.13898 -0.07190 0.00627 0.09241 32 A5 -0.00421 0.00550 0.00429 0.09677 33 A6 0.01007 -0.04964 -0.00001 0.10116 34 A7 0.01559 -0.04207 -0.00047 0.10241 35 A8 -0.01505 -0.04887 0.00001 0.10300 36 A9 -0.01203 -0.02147 -0.00032 0.13106 37 A10 -0.02234 0.01487 -0.00031 0.14509 38 A11 -0.00370 0.01410 0.00004 0.16170 39 A12 0.02611 -0.02967 -0.00218 0.16606 40 A13 -0.02046 0.02124 -0.00060 0.21133 41 A14 0.02502 -0.03113 0.00025 0.24619 42 A15 -0.00447 0.01018 -0.00277 0.24977 43 A16 -0.03414 0.02211 -0.00082 0.30025 44 A17 -0.00953 0.01618 -0.00071 0.30460 45 A18 0.14392 -0.03910 -0.00002 0.32147 46 A19 0.14269 -0.07104 0.00045 0.32207 47 A20 -0.00574 0.00890 0.00018 0.32583 48 A21 -0.00846 -0.05789 -0.00160 0.32693 49 A22 -0.02650 -0.03617 -0.00020 0.33799 50 A23 0.00539 -0.04333 0.00114 0.34350 51 A24 0.02547 -0.02669 0.00066 0.35511 52 A25 -0.01680 0.00872 -0.00022 0.35857 53 A26 0.00371 0.01075 -0.00465 0.37509 54 A27 0.00297 -0.01066 0.00062 0.37599 55 A28 0.00433 0.00494 0.00116 0.39074 56 A29 0.00368 -0.01245 -0.00046 0.39509 57 A30 0.00353 -0.00177 0.00492 0.40575 58 A31 -0.02097 0.01656 -0.00021 0.40858 59 A32 0.00575 0.00749 -0.00706 0.50335 60 A33 0.00338 -0.01768 -0.00457 0.56529 61 A34 0.00527 0.00428 0.00993 0.67991 62 A35 0.00517 -0.01405 0.00008 1.18452 63 A36 0.00283 0.00207 -0.00103 1.19291 64 A37 -0.00348 -0.06044 0.000001000.00000 65 A38 -0.02456 -0.00996 0.000001000.00000 66 A39 0.17541 -0.09437 0.000001000.00000 67 A40 -0.01060 0.01822 0.000001000.00000 68 A41 -0.00293 0.01253 0.000001000.00000 69 A42 -0.04945 0.03411 0.000001000.00000 70 A43 0.00721 -0.00918 0.000001000.00000 71 A44 -0.00414 0.00789 0.000001000.00000 72 A45 -0.00322 0.00112 0.000001000.00000 73 A46 0.00703 -0.01039 0.000001000.00000 74 A47 0.00698 -0.00970 0.000001000.00000 75 A48 -0.00326 0.00371 0.000001000.00000 76 A49 -0.00402 0.00647 0.000001000.00000 77 A50 0.01776 -0.01676 0.000001000.00000 78 A51 -0.03323 -0.03602 0.000001000.00000 79 A52 0.16430 -0.09243 0.000001000.00000 80 A53 -0.00988 0.01690 0.000001000.00000 81 A54 -0.06543 0.03128 0.000001000.00000 82 A55 -0.00009 0.01978 0.000001000.00000 83 A56 -0.16559 0.12518 0.000001000.00000 84 A57 -0.15490 0.12291 0.000001000.00000 85 D1 -0.16019 0.10881 0.000001000.00000 86 D2 -0.16402 0.11622 0.000001000.00000 87 D3 0.00647 -0.04864 0.000001000.00000 88 D4 0.00264 -0.04123 0.000001000.00000 89 D5 -0.06770 0.03025 0.000001000.00000 90 D6 -0.07153 0.03766 0.000001000.00000 91 D7 -0.07532 0.01769 0.000001000.00000 92 D8 -0.07915 0.02510 0.000001000.00000 93 D9 0.15598 -0.08100 0.000001000.00000 94 D10 0.15219 -0.05812 0.000001000.00000 95 D11 0.16052 -0.06157 0.000001000.00000 96 D12 -0.00352 0.07300 0.000001000.00000 97 D13 -0.00731 0.09587 0.000001000.00000 98 D14 0.00103 0.09242 0.000001000.00000 99 D15 -0.01602 -0.00715 0.000001000.00000 100 D16 -0.01981 0.01573 0.000001000.00000 101 D17 -0.01148 0.01227 0.000001000.00000 102 D18 -0.00760 0.02350 0.000001000.00000 103 D19 -0.01139 0.04638 0.000001000.00000 104 D20 -0.00306 0.04293 0.000001000.00000 105 D21 0.00437 0.01468 0.000001000.00000 106 D22 0.02280 0.02103 0.000001000.00000 107 D23 0.01451 0.02171 0.000001000.00000 108 D24 -0.01410 0.02200 0.000001000.00000 109 D25 0.00433 0.02835 0.000001000.00000 110 D26 -0.00396 0.02903 0.000001000.00000 111 D27 -0.01893 0.01086 0.000001000.00000 112 D28 -0.00051 0.01720 0.000001000.00000 113 D29 -0.00880 0.01788 0.000001000.00000 114 D30 0.01636 0.02629 0.000001000.00000 115 D31 0.00184 0.01073 0.000001000.00000 116 D32 -0.00326 0.03229 0.000001000.00000 117 D33 0.00019 -0.00607 0.000001000.00000 118 D34 0.00060 -0.00897 0.000001000.00000 119 D35 -0.00012 -0.00735 0.000001000.00000 120 D36 0.00029 -0.01025 0.000001000.00000 121 D37 0.16493 -0.12490 0.000001000.00000 122 D38 -0.00338 0.03656 0.000001000.00000 123 D39 0.08912 -0.03495 0.000001000.00000 124 D40 0.11355 -0.03278 0.000001000.00000 125 D41 0.16902 -0.12831 0.000001000.00000 126 D42 0.00072 0.03316 0.000001000.00000 127 D43 0.09322 -0.03836 0.000001000.00000 128 D44 0.11765 -0.03618 0.000001000.00000 129 D45 -0.15596 0.14360 0.000001000.00000 130 D46 -0.15285 0.12356 0.000001000.00000 131 D47 -0.16067 0.12563 0.000001000.00000 132 D48 0.00486 -0.01156 0.000001000.00000 133 D49 0.00798 -0.03160 0.000001000.00000 134 D50 0.00016 -0.02953 0.000001000.00000 135 D51 0.00399 0.06398 0.000001000.00000 136 D52 0.00710 0.04394 0.000001000.00000 137 D53 -0.00072 0.04601 0.000001000.00000 138 D54 -0.01149 0.03874 0.000001000.00000 139 D55 -0.00838 0.01870 0.000001000.00000 140 D56 -0.01620 0.02077 0.000001000.00000 141 D57 -0.05095 0.02256 0.000001000.00000 142 D58 -0.03293 0.02402 0.000001000.00000 143 D59 -0.06417 0.02315 0.000001000.00000 144 D60 -0.03504 0.01371 0.000001000.00000 145 D61 -0.01703 0.01517 0.000001000.00000 146 D62 -0.04826 0.01430 0.000001000.00000 147 D63 -0.02833 0.02278 0.000001000.00000 148 D64 -0.01031 0.02424 0.000001000.00000 149 D65 -0.04155 0.02337 0.000001000.00000 150 D66 -0.05168 0.01447 0.000001000.00000 151 D67 -0.03990 0.03681 0.000001000.00000 152 D68 -0.03644 0.01221 0.000001000.00000 153 D69 0.00039 -0.04068 0.000001000.00000 154 D70 0.00377 -0.06515 0.000001000.00000 155 D71 -0.00568 -0.06206 0.000001000.00000 156 D72 -0.00305 -0.01743 0.000001000.00000 157 D73 0.00033 -0.04189 0.000001000.00000 158 D74 -0.00912 -0.03880 0.000001000.00000 159 D75 0.00574 -0.02368 0.000001000.00000 160 D76 0.00912 -0.04814 0.000001000.00000 161 D77 -0.00033 -0.04505 0.000001000.00000 162 D78 0.02688 0.00537 0.000001000.00000 163 D79 0.03119 0.01022 0.000001000.00000 164 D80 -0.00310 -0.02344 0.000001000.00000 165 D81 0.00121 -0.01859 0.000001000.00000 166 D82 -0.17507 0.14973 0.000001000.00000 167 D83 -0.17076 0.15459 0.000001000.00000 168 D84 0.01689 -0.01741 0.000001000.00000 169 D85 -0.01706 -0.05779 0.000001000.00000 170 D86 -0.19457 0.10975 0.000001000.00000 171 D87 0.03463 0.04688 0.000001000.00000 172 D88 0.00069 0.00650 0.000001000.00000 173 D89 -0.17682 0.17404 0.000001000.00000 174 D90 0.21158 -0.13870 0.000001000.00000 175 D91 0.17763 -0.17908 0.000001000.00000 176 D92 0.00012 -0.01154 0.000001000.00000 177 D93 0.09896 -0.12592 0.000001000.00000 178 D94 -0.10205 0.08333 0.000001000.00000 179 D95 0.00289 0.03343 0.000001000.00000 180 D96 -0.00061 0.02989 0.000001000.00000 181 D97 -0.00321 -0.02823 0.000001000.00000 182 D98 0.00181 -0.03660 0.000001000.00000 183 D99 0.00497 -0.01524 0.000001000.00000 184 D100 0.00222 0.01194 0.000001000.00000 185 D101 0.17752 -0.13831 0.000001000.00000 186 D102 -0.00122 -0.00498 0.000001000.00000 187 D103 -0.00397 0.02219 0.000001000.00000 188 D104 0.17133 -0.12806 0.000001000.00000 189 D105 0.14862 -0.09350 0.000001000.00000 190 D106 -0.05174 0.09088 0.000001000.00000 RFO step: Lambda0=2.477131622D-04 Lambda=-4.68847573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02899287 RMS(Int)= 0.00085183 Iteration 2 RMS(Cart)= 0.00098305 RMS(Int)= 0.00030309 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00030308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63825 -0.00415 0.00000 -0.00322 -0.00321 2.63504 R2 2.81471 0.00012 0.00000 0.00051 0.00060 2.81531 R3 2.08065 0.00069 0.00000 0.00192 0.00192 2.08257 R4 4.09324 0.00435 0.00000 0.00149 0.00135 4.09459 R5 4.45228 0.00324 0.00000 0.06897 0.06881 4.52109 R6 2.61955 0.01179 0.00000 0.01771 0.01787 2.63741 R7 2.08198 0.00000 0.00000 -0.00202 -0.00202 2.07996 R8 2.64646 -0.00682 0.00000 -0.01724 -0.01711 2.62935 R9 2.08218 -0.00005 0.00000 -0.00141 -0.00141 2.08077 R10 2.81508 0.00154 0.00000 0.00356 0.00371 2.81879 R11 2.08301 0.00056 0.00000 0.00044 0.00044 2.08345 R12 4.00747 0.00488 0.00000 0.02850 0.02848 4.03595 R13 4.37641 0.00360 0.00000 0.08273 0.08270 4.45911 R14 2.87402 -0.00028 0.00000 -0.00303 -0.00274 2.87128 R15 2.12676 -0.00009 0.00000 -0.00266 -0.00266 2.12410 R16 2.12532 -0.00030 0.00000 0.00023 0.00023 2.12555 R17 2.12240 -0.00011 0.00000 -0.00310 -0.00310 2.11931 R18 2.12830 -0.00035 0.00000 0.00062 0.00062 2.12892 R19 2.80639 0.00173 0.00000 0.00618 0.00610 2.81249 R20 2.66406 -0.00075 0.00000 0.01345 0.01297 2.67703 R21 2.06409 -0.00091 0.00000 -0.00436 -0.00419 2.05990 R22 2.66997 -0.00106 0.00000 -0.00665 -0.00666 2.66331 R23 2.30725 -0.00071 0.00000 -0.00082 -0.00082 2.30643 R24 2.66406 -0.00092 0.00000 -0.00596 -0.00588 2.65817 R25 2.81753 0.00189 0.00000 0.00298 0.00304 2.82057 R26 2.30724 -0.00086 0.00000 -0.00105 -0.00105 2.30619 R27 2.06892 -0.00101 0.00000 -0.00289 -0.00287 2.06605 A1 2.09220 -0.00050 0.00000 -0.01824 -0.01868 2.07353 A2 2.10570 -0.00040 0.00000 -0.00276 -0.00314 2.10257 A3 1.66824 0.00074 0.00000 0.02268 0.02301 1.69126 A4 2.14897 0.00012 0.00000 0.01504 0.01489 2.16386 A5 2.03256 0.00032 0.00000 0.00693 0.00679 2.03935 A6 1.65348 0.00044 0.00000 0.01605 0.01597 1.66946 A7 1.41206 0.00073 0.00000 0.00930 0.00962 1.42168 A8 1.69389 0.00048 0.00000 0.00165 0.00165 1.69554 A9 1.43302 0.00093 0.00000 0.01861 0.01856 1.45158 A10 2.06249 -0.00102 0.00000 -0.00399 -0.00406 2.05843 A11 2.10272 0.00028 0.00000 0.00652 0.00612 2.10884 A12 2.09341 0.00087 0.00000 0.00658 0.00619 2.09960 A13 2.06443 -0.00052 0.00000 -0.00055 -0.00069 2.06374 A14 2.09288 0.00072 0.00000 0.00524 0.00457 2.09745 A15 2.09623 0.00001 0.00000 0.00821 0.00761 2.10384 A16 2.12504 -0.00025 0.00000 -0.00735 -0.00752 2.11752 A17 2.09760 -0.00082 0.00000 -0.00344 -0.00369 2.09391 A18 1.64974 0.00099 0.00000 0.01799 0.01824 1.66798 A19 2.12157 0.00035 0.00000 0.01240 0.01237 2.13394 A20 2.01040 0.00053 0.00000 0.00290 0.00299 2.01338 A21 1.64487 0.00001 0.00000 0.00039 0.00021 1.64508 A22 1.49655 0.00014 0.00000 -0.00648 -0.00636 1.49019 A23 1.71494 0.00060 0.00000 0.00438 0.00442 1.71935 A24 1.35725 0.00134 0.00000 0.01935 0.01934 1.37659 A25 1.98130 0.00045 0.00000 -0.00164 -0.00183 1.97947 A26 1.90388 0.00045 0.00000 0.00799 0.00804 1.91192 A27 1.90166 -0.00053 0.00000 -0.00739 -0.00745 1.89421 A28 1.90234 -0.00058 0.00000 0.00695 0.00697 1.90931 A29 1.92312 -0.00004 0.00000 -0.01023 -0.01026 1.91287 A30 1.84662 0.00023 0.00000 0.00502 0.00505 1.85167 A31 1.97143 0.00057 0.00000 -0.00158 -0.00184 1.96959 A32 1.92255 0.00006 0.00000 0.00993 0.00993 1.93248 A33 1.88296 -0.00047 0.00000 -0.01297 -0.01299 1.86997 A34 1.91213 -0.00042 0.00000 0.00831 0.00837 1.92049 A35 1.91750 -0.00004 0.00000 -0.01067 -0.01077 1.90673 A36 1.85338 0.00029 0.00000 0.00708 0.00715 1.86052 A37 1.67018 0.00080 0.00000 0.00047 0.00020 1.67038 A38 1.89323 0.00003 0.00000 -0.00233 -0.00228 1.89094 A39 1.50018 -0.00013 0.00000 0.03665 0.03690 1.53708 A40 1.86888 -0.00018 0.00000 -0.00330 -0.00366 1.86522 A41 2.10413 0.00054 0.00000 0.02523 0.02497 2.12910 A42 2.24497 -0.00055 0.00000 -0.03501 -0.03505 2.20992 A43 1.89944 0.00032 0.00000 0.00718 0.00605 1.90549 A44 2.35563 -0.00028 0.00000 -0.00530 -0.00477 2.35086 A45 2.02719 -0.00005 0.00000 -0.00137 -0.00084 2.02636 A46 1.87545 0.00023 0.00000 0.00825 0.00680 1.88225 A47 1.90252 0.00028 0.00000 0.00545 0.00446 1.90698 A48 2.02942 -0.00003 0.00000 -0.00139 -0.00099 2.02843 A49 2.34972 -0.00023 0.00000 -0.00294 -0.00255 2.34717 A50 1.85626 0.00025 0.00000 -0.00444 -0.00440 1.85186 A51 1.77525 0.00097 0.00000 0.01132 0.01108 1.78633 A52 1.49914 -0.00016 0.00000 0.03110 0.03125 1.53038 A53 1.86258 -0.00038 0.00000 -0.00141 -0.00173 1.86085 A54 2.25765 -0.00074 0.00000 -0.03377 -0.03376 2.22389 A55 2.07320 0.00071 0.00000 0.01788 0.01735 2.09055 A56 1.16066 0.00075 0.00000 -0.02883 -0.02893 1.13173 A57 1.15143 0.00086 0.00000 -0.02144 -0.02155 1.12988 D1 -0.57321 -0.00125 0.00000 -0.03416 -0.03396 -0.60717 D2 2.80482 -0.00195 0.00000 -0.07816 -0.07786 2.72697 D3 2.92353 0.00056 0.00000 0.01022 0.01000 2.93354 D4 0.01838 -0.00015 0.00000 -0.03378 -0.03390 -0.01552 D5 1.15003 -0.00039 0.00000 -0.00530 -0.00564 1.14440 D6 -1.75512 -0.00109 0.00000 -0.04930 -0.04953 -1.80466 D7 1.15542 -0.00053 0.00000 -0.02477 -0.02487 1.13055 D8 -1.74974 -0.00124 0.00000 -0.06877 -0.06876 -1.81850 D9 0.67491 0.00126 0.00000 0.04809 0.04790 0.72281 D10 2.81933 0.00116 0.00000 0.06512 0.06495 2.88428 D11 -1.44796 0.00128 0.00000 0.07157 0.07137 -1.37658 D12 -2.80739 -0.00060 0.00000 0.00387 0.00378 -2.80361 D13 -0.66297 -0.00070 0.00000 0.02089 0.02083 -0.64214 D14 1.35293 -0.00059 0.00000 0.02735 0.02726 1.38018 D15 -1.05677 0.00023 0.00000 0.01530 0.01535 -1.04143 D16 1.08765 0.00013 0.00000 0.03233 0.03239 1.12005 D17 3.10355 0.00024 0.00000 0.03878 0.03882 -3.14081 D18 -1.47384 0.00078 0.00000 0.02847 0.02859 -1.44525 D19 0.67059 0.00068 0.00000 0.04549 0.04564 0.71622 D20 2.68648 0.00080 0.00000 0.05195 0.05207 2.73855 D21 1.03148 -0.00026 0.00000 0.00713 0.00673 1.03821 D22 -0.89101 -0.00039 0.00000 0.01104 0.01112 -0.87990 D23 3.13184 0.00025 0.00000 0.03520 0.03497 -3.11638 D24 3.13780 -0.00058 0.00000 -0.00530 -0.00555 3.13225 D25 1.21531 -0.00071 0.00000 -0.00139 -0.00117 1.21414 D26 -1.04502 -0.00007 0.00000 0.02277 0.02268 -1.02234 D27 -1.09578 -0.00010 0.00000 0.00496 0.00467 -1.09111 D28 -3.01828 -0.00022 0.00000 0.00887 0.00906 -3.00922 D29 1.00458 0.00041 0.00000 0.03303 0.03291 1.03748 D30 -0.01159 0.00030 0.00000 0.04175 0.04178 0.03019 D31 2.08036 0.00020 0.00000 0.02869 0.02848 2.10884 D32 -2.13398 0.00012 0.00000 0.02884 0.02872 -2.10526 D33 -0.04034 0.00016 0.00000 -0.00035 -0.00027 -0.04061 D34 -2.92314 -0.00076 0.00000 -0.05678 -0.05663 -2.97977 D35 2.86611 0.00078 0.00000 0.04341 0.04339 2.90951 D36 -0.01669 -0.00014 0.00000 -0.01302 -0.01297 -0.02966 D37 0.52840 0.00109 0.00000 0.02228 0.02223 0.55063 D38 -2.96424 -0.00065 0.00000 -0.00385 -0.00380 -2.96803 D39 -1.17910 0.00049 0.00000 0.01160 0.01178 -1.16732 D40 -1.32387 0.00081 0.00000 0.02739 0.02744 -1.29643 D41 -2.87250 0.00212 0.00000 0.07837 0.07834 -2.79416 D42 -0.08195 0.00038 0.00000 0.05224 0.05231 -0.02963 D43 1.70319 0.00152 0.00000 0.06769 0.06789 1.77107 D44 1.55841 0.00184 0.00000 0.08348 0.08355 1.64196 D45 -0.37931 -0.00169 0.00000 -0.00686 -0.00689 -0.38619 D46 -2.50425 -0.00158 0.00000 -0.02046 -0.02050 -2.52475 D47 1.77078 -0.00182 0.00000 -0.02673 -0.02677 1.74401 D48 3.09699 0.00022 0.00000 0.01913 0.01915 3.11614 D49 0.97204 0.00033 0.00000 0.00552 0.00554 0.97758 D50 -1.03611 0.00009 0.00000 -0.00075 -0.00073 -1.03684 D51 1.33088 -0.00055 0.00000 0.01355 0.01360 1.34448 D52 -0.79407 -0.00044 0.00000 -0.00005 -0.00002 -0.79408 D53 -2.80222 -0.00068 0.00000 -0.00633 -0.00629 -2.80850 D54 1.79940 -0.00125 0.00000 0.00127 0.00126 1.80066 D55 -0.32555 -0.00114 0.00000 -0.01233 -0.01236 -0.33790 D56 -2.33370 -0.00138 0.00000 -0.01861 -0.01862 -2.35232 D57 1.13812 0.00050 0.00000 -0.00023 -0.00035 1.13777 D58 -0.80848 0.00044 0.00000 -0.00168 -0.00134 -0.80982 D59 -2.87783 -0.00029 0.00000 -0.02643 -0.02637 -2.90421 D60 -0.99750 0.00062 0.00000 0.00468 0.00463 -0.99287 D61 -2.94411 0.00056 0.00000 0.00323 0.00364 -2.94046 D62 1.26973 -0.00017 0.00000 -0.02152 -0.02139 1.24834 D63 -3.02612 -0.00002 0.00000 0.00097 0.00085 -3.02527 D64 1.31046 -0.00008 0.00000 -0.00048 -0.00014 1.31032 D65 -0.75889 -0.00081 0.00000 -0.02524 -0.02518 -0.78406 D66 0.30994 -0.00030 0.00000 -0.02936 -0.02948 0.28046 D67 -1.87182 -0.00021 0.00000 -0.02006 -0.01996 -1.89179 D68 2.37066 -0.00046 0.00000 -0.02116 -0.02107 2.34958 D69 -0.19473 0.00000 0.00000 -0.02805 -0.02809 -0.22282 D70 -2.34494 -0.00016 0.00000 -0.04591 -0.04594 -2.39088 D71 1.90853 -0.00025 0.00000 -0.05315 -0.05316 1.85537 D72 1.93107 0.00046 0.00000 -0.01387 -0.01389 1.91719 D73 -0.21914 0.00030 0.00000 -0.03173 -0.03174 -0.25088 D74 -2.24885 0.00022 0.00000 -0.03897 -0.03896 -2.28781 D75 -2.33300 0.00040 0.00000 -0.00957 -0.00960 -2.34261 D76 1.79997 0.00024 0.00000 -0.02743 -0.02746 1.77251 D77 -0.22974 0.00015 0.00000 -0.03467 -0.03468 -0.26442 D78 -1.80820 -0.00152 0.00000 -0.05606 -0.05581 -1.86401 D79 1.38309 -0.00123 0.00000 -0.06995 -0.06961 1.31349 D80 0.13491 -0.00123 0.00000 -0.05912 -0.05901 0.07590 D81 -2.95698 -0.00094 0.00000 -0.07301 -0.07280 -3.02979 D82 2.92767 -0.00189 0.00000 -0.10119 -0.10175 2.82591 D83 -0.16422 -0.00159 0.00000 -0.11507 -0.11555 -0.27977 D84 -0.14387 0.00036 0.00000 -0.00361 -0.00364 -0.14750 D85 1.74116 0.00140 0.00000 0.00667 0.00626 1.74742 D86 -1.85934 0.00066 0.00000 -0.02795 -0.02770 -1.88704 D87 -1.92837 -0.00048 0.00000 -0.00190 -0.00150 -1.92986 D88 -0.04334 0.00056 0.00000 0.00839 0.00840 -0.03494 D89 2.63935 -0.00018 0.00000 -0.02623 -0.02556 2.61379 D90 1.59952 -0.00005 0.00000 0.02770 0.02734 1.62685 D91 -2.79865 0.00099 0.00000 0.03798 0.03724 -2.76141 D92 -0.11595 0.00025 0.00000 0.00336 0.00327 -0.11268 D93 1.64461 0.00084 0.00000 0.02137 0.02255 1.66716 D94 -1.92848 0.00019 0.00000 -0.01946 -0.01838 -1.94686 D95 -0.17295 0.00143 0.00000 0.08656 0.08665 -0.08630 D96 2.92948 0.00118 0.00000 0.09732 0.09740 3.02687 D97 0.14590 -0.00108 0.00000 -0.08164 -0.08164 0.06426 D98 -2.94515 -0.00137 0.00000 -0.10018 -0.10028 -3.04543 D99 1.87993 0.00089 0.00000 0.04460 0.04422 1.92414 D100 -0.06188 0.00035 0.00000 0.04539 0.04517 -0.01671 D101 -2.80196 0.00141 0.00000 0.09107 0.09143 -2.71054 D102 -1.32536 0.00127 0.00000 0.06812 0.06779 -1.25757 D103 3.01602 0.00073 0.00000 0.06891 0.06875 3.08477 D104 0.27594 0.00179 0.00000 0.11459 0.11500 0.39094 D105 1.88205 0.00006 0.00000 0.01391 0.01300 1.89504 D106 -1.76483 -0.00105 0.00000 -0.03052 -0.03135 -1.79617 Item Value Threshold Converged? Maximum Force 0.011792 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.167661 0.001800 NO RMS Displacement 0.028967 0.001200 NO Predicted change in Energy=-2.734211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292259 1.353990 0.290883 2 6 0 0.873199 0.663696 1.427654 3 6 0 0.942059 -0.730136 1.408770 4 6 0 1.376984 -1.352151 0.242619 5 6 0 2.369782 -0.700492 -0.659976 6 6 0 2.430814 0.809314 -0.500648 7 1 0 1.077855 2.429207 0.179313 8 1 0 0.335967 1.182214 2.236352 9 1 0 0.482700 -1.317987 2.218606 10 1 0 1.288304 -2.445885 0.135752 11 1 0 2.129557 -0.953676 -1.728441 12 1 0 3.383461 -1.142791 -0.455081 13 1 0 2.484808 1.300077 -1.507610 14 1 0 3.376962 1.087332 0.044041 15 6 0 -0.257741 0.630591 -1.039174 16 6 0 -1.396644 1.162381 -0.242209 17 8 0 -2.050034 0.092803 0.402298 18 6 0 -1.453790 -1.103488 -0.035917 19 6 0 -0.308927 -0.781472 -0.937800 20 1 0 0.208478 1.208717 -1.837064 21 8 0 -1.877481 2.270177 -0.065489 22 8 0 -1.973747 -2.137969 0.349870 23 1 0 0.019537 -1.513206 -1.680763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394405 0.000000 3 C 2.390794 1.395660 0.000000 4 C 2.707898 2.392017 1.391392 0.000000 5 C 2.507206 2.908430 2.513759 1.491639 0.000000 6 C 1.489799 2.483086 2.869177 2.516930 1.519415 7 H 1.102047 2.171927 3.392853 3.793699 3.488336 8 H 2.174592 1.100669 2.170097 3.388465 4.008703 9 H 3.392782 2.169139 1.101097 2.169202 3.496944 10 H 3.803043 3.392760 2.164314 1.102515 2.202085 11 H 3.178688 3.762348 3.361877 2.147144 1.124023 12 H 3.341183 3.620704 3.099140 2.134612 1.124791 13 H 2.158624 3.408524 3.873902 3.365248 2.175773 14 H 2.116134 2.891829 3.330829 3.160763 2.169415 15 C 2.166763 2.713920 3.046889 2.871687 2.969756 16 C 2.747927 2.861698 3.431746 3.775041 4.222651 17 O 3.574064 3.150011 3.262336 3.722612 4.614381 18 C 3.699565 3.268005 2.822517 2.855292 3.895068 19 C 2.938309 3.013521 2.659698 2.135734 2.694295 20 H 2.392456 3.375986 3.851329 3.499791 3.114779 21 O 3.318682 3.518025 4.373228 4.879317 5.217042 22 O 4.781637 4.137155 3.406639 3.443313 4.685336 23 H 3.705135 3.889717 3.318051 2.359661 2.688152 6 7 8 9 10 6 C 0.000000 7 H 2.217407 0.000000 8 H 3.466786 2.517300 0.000000 9 H 3.964203 4.307481 2.504566 0.000000 10 H 3.508084 4.879826 4.299136 2.501886 0.000000 11 H 2.169415 4.023617 4.847533 4.292324 2.531721 12 H 2.172631 4.298539 4.683661 3.948888 2.537089 13 H 1.121489 2.469850 4.318410 4.974675 4.261983 14 H 1.126577 2.665486 3.750051 4.346383 4.105426 15 C 2.747777 2.550206 3.374293 3.867602 3.638050 16 C 3.852386 2.811703 3.024169 3.967338 4.513466 17 O 4.626737 3.910524 3.200558 3.421118 4.202438 18 C 4.354874 4.351492 3.686579 2.979744 3.057871 19 C 3.198106 3.671453 3.787769 3.298093 2.544392 20 H 2.623796 2.512208 4.075497 4.786219 4.291171 21 O 4.569999 2.969719 3.373646 4.864408 5.683655 22 O 5.367496 5.495494 4.462869 3.193536 3.283539 23 H 3.549792 4.485815 4.765417 3.931629 2.404036 11 12 13 14 15 11 H 0.000000 12 H 1.797077 0.000000 13 H 2.292242 2.807668 0.000000 14 H 2.977150 2.285304 1.802449 0.000000 15 C 2.946893 4.091992 2.861682 3.820083 0.000000 16 C 4.372719 5.311170 4.084834 4.782769 1.488305 17 O 4.806677 5.637788 5.066562 5.528989 2.362069 18 C 3.965785 4.855536 4.843094 5.304926 2.333256 19 C 2.569236 3.741296 3.530225 4.247613 1.416622 20 H 2.894527 4.185688 2.301862 3.686812 1.090054 21 O 5.405089 6.283123 4.695783 5.387048 2.501972 22 O 4.749635 5.507994 5.928668 6.255092 3.541051 23 H 2.183468 3.599373 3.744610 4.583672 2.254858 16 17 18 19 20 16 C 0.000000 17 O 1.409363 0.000000 18 C 2.275957 1.406645 0.000000 19 C 2.333567 2.364671 1.492580 0.000000 20 H 2.263211 3.370590 3.369503 2.244379 0.000000 21 O 1.220511 2.233732 3.400294 3.540318 2.935370 22 O 3.402340 2.232692 1.220385 2.503957 4.554678 23 H 3.351681 3.346868 2.245902 1.093305 2.732946 21 22 23 21 O 0.000000 22 O 4.428718 0.000000 23 H 4.530096 2.913242 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 -1.245234 -1.313240 0.426304 2 6 0 -0.771348 -0.537942 1.483994 3 6 0 -0.843962 0.850387 1.360965 4 6 0 -1.337887 1.381233 0.173442 5 6 0 -2.373176 0.663571 -0.625385 6 6 0 -2.423035 -0.829303 -0.347059 7 1 0 -1.034437 -2.394244 0.387550 8 1 0 -0.193314 -0.993396 2.302474 9 1 0 -0.345945 1.498221 2.099007 10 1 0 -1.256929 2.463282 -0.021888 11 1 0 -2.187149 0.833027 -1.720879 12 1 0 -3.376271 1.122190 -0.404878 13 1 0 -2.526242 -1.396292 -1.309144 14 1 0 -3.340213 -1.062718 0.264069 15 6 0 0.234886 -0.697527 -1.031436 16 6 0 1.413279 -1.168197 -0.253675 17 8 0 2.095825 -0.053196 0.272833 18 6 0 1.475950 1.106731 -0.226140 19 6 0 0.288138 0.718054 -1.042123 20 1 0 -0.269405 -1.334729 -1.757991 21 8 0 1.904645 -2.259889 -0.016157 22 8 0 2.012378 2.166992 0.052124 23 1 0 -0.078549 1.390792 -1.822047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630187 0.8691972 0.6583342 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9111996412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000294 0.003860 -0.000175 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497837605245E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079429 0.000505558 0.000885077 2 6 -0.000943950 0.002484313 -0.000415194 3 6 -0.001037024 -0.000094184 0.002233110 4 6 0.001525267 -0.002984683 -0.002260436 5 6 0.001012841 -0.001431401 -0.000894838 6 6 0.000667991 0.001314581 0.000452019 7 1 0.000635790 0.000149957 0.000749202 8 1 0.000857027 0.000176307 0.000459621 9 1 0.001189515 -0.000180130 0.000580280 10 1 -0.000184737 -0.000564545 0.000707527 11 1 0.000746805 -0.000694334 -0.000144902 12 1 -0.000009708 0.000464092 0.001192501 13 1 -0.000547067 0.000037716 -0.000112709 14 1 0.000240389 0.000127890 -0.000334235 15 6 -0.001381564 -0.008223552 0.003978554 16 6 0.000422026 -0.000168825 -0.002872971 17 8 -0.001053032 0.000265872 -0.001586651 18 6 -0.000272667 -0.000571941 -0.002895788 19 6 -0.000627284 0.007418380 0.001279647 20 1 -0.001884758 -0.000015194 -0.002195200 21 8 0.000819794 0.001161076 0.001422248 22 8 0.000647238 -0.000772956 0.001358861 23 1 -0.000902319 0.001596003 -0.001585722 ------------------------------------------------------------------- Cartesian Forces: Max 0.008223552 RMS 0.001822865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829371 RMS 0.000671458 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 --- -0.04123 0.00341 0.00741 0.00867 0.01183 Eigenvalues --- 0.01209 0.01513 0.01584 0.01601 0.01755 Eigenvalues --- 0.02021 0.02158 0.02271 0.02834 0.03111 Eigenvalues --- 0.03141 0.03314 0.03337 0.03479 0.03493 Eigenvalues --- 0.03639 0.03781 0.04429 0.04546 0.05198 Eigenvalues --- 0.05443 0.06358 0.06833 0.07045 0.07080 Eigenvalues --- 0.09109 0.09653 0.10229 0.10378 0.10433 Eigenvalues --- 0.13183 0.14540 0.16194 0.16653 0.21160 Eigenvalues --- 0.24754 0.25137 0.30113 0.30444 0.32147 Eigenvalues --- 0.32215 0.32717 0.32759 0.33870 0.34352 Eigenvalues --- 0.35523 0.35863 0.37495 0.37591 0.39107 Eigenvalues --- 0.39507 0.40612 0.40967 0.50363 0.56535 Eigenvalues --- 0.68018 1.18463 1.192931000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D91 1 0.43666 0.41777 0.20687 0.19039 -0.17653 D89 D83 D82 D45 D90 1 0.17114 0.15221 0.14809 0.14538 -0.13592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05000 -0.08596 0.00071 -0.04123 2 R2 0.01524 -0.01708 0.00024 0.00341 3 R3 0.00564 -0.00668 -0.00239 0.00741 4 R4 -0.20639 0.43666 0.00030 0.00867 5 R5 0.14377 0.20687 -0.00057 0.01183 6 R6 -0.03126 0.06081 -0.00148 0.01209 7 R7 -0.00216 0.00336 0.00113 0.01513 8 R8 0.05174 -0.08794 -0.00030 0.01584 9 R9 -0.00218 0.00383 -0.00075 0.01601 10 R10 0.01979 -0.01736 -0.00085 0.01755 11 R11 0.00562 -0.00732 -0.00007 0.02021 12 R12 -0.20259 0.41777 -0.00008 0.02158 13 R13 0.12813 0.19039 0.00100 0.02271 14 R14 0.00107 0.00139 0.00035 0.02834 15 R15 -0.00201 -0.00056 0.00004 0.03111 16 R16 -0.00203 0.00269 0.00021 0.03141 17 R17 -0.00184 -0.00112 0.00000 0.03314 18 R18 -0.00215 0.00341 -0.00028 0.03337 19 R19 0.00432 -0.00768 0.00008 0.03479 20 R20 0.06078 -0.09485 -0.00001 0.03493 21 R21 0.01765 -0.01627 -0.00100 0.03639 22 R22 -0.00186 0.00365 0.00004 0.03781 23 R23 0.00087 -0.00062 0.00236 0.04429 24 R24 -0.00171 0.00021 0.00022 0.04546 25 R25 0.00423 -0.00587 -0.00019 0.05198 26 R26 0.00087 -0.00062 -0.00018 0.05443 27 R27 0.01252 -0.01759 0.00001 0.06358 28 A1 -0.04612 0.02302 0.00106 0.06833 29 A2 -0.00876 0.02347 0.00095 0.07045 30 A3 0.14191 -0.04161 -0.00012 0.07080 31 A4 0.13282 -0.07101 0.00374 0.09109 32 A5 -0.00482 0.00785 0.00118 0.09653 33 A6 0.01516 -0.04891 0.00066 0.10229 34 A7 0.02090 -0.04268 -0.00047 0.10378 35 A8 -0.00644 -0.04928 0.00019 0.10433 36 A9 -0.00499 -0.02188 -0.00005 0.13183 37 A10 -0.02232 0.01530 -0.00022 0.14540 38 A11 -0.00369 0.01407 0.00050 0.16194 39 A12 0.02714 -0.02962 0.00154 0.16653 40 A13 -0.02056 0.02180 -0.00369 0.21160 41 A14 0.02620 -0.03157 -0.00051 0.24754 42 A15 -0.00433 0.01052 0.00019 0.25137 43 A16 -0.03815 0.02439 0.00107 0.30113 44 A17 -0.01204 0.01797 0.00022 0.30444 45 A18 0.13738 -0.03967 -0.00008 0.32147 46 A19 0.13673 -0.06978 0.00075 0.32215 47 A20 -0.00513 0.00893 0.00187 0.32717 48 A21 -0.00134 -0.05833 0.00290 0.32759 49 A22 -0.01985 -0.03763 0.00075 0.33870 50 A23 0.01142 -0.04368 -0.00026 0.34352 51 A24 0.03144 -0.02847 -0.00095 0.35523 52 A25 -0.01640 0.00882 0.00004 0.35863 53 A26 0.00326 0.01092 -0.00039 0.37495 54 A27 0.00250 -0.01083 0.00053 0.37591 55 A28 0.00449 0.00507 0.00070 0.39107 56 A29 0.00328 -0.01317 0.00154 0.39507 57 A30 0.00421 -0.00163 -0.00117 0.40612 58 A31 -0.02107 0.01652 0.00021 0.40967 59 A32 0.00477 0.00814 0.00140 0.50363 60 A33 0.00405 -0.01878 -0.00277 0.56535 61 A34 0.00549 0.00462 0.00094 0.68018 62 A35 0.00502 -0.01499 0.00000 1.18463 63 A36 0.00308 0.00266 0.00101 1.19293 64 A37 0.00413 -0.06012 0.000001000.00000 65 A38 -0.02153 -0.01024 0.000001000.00000 66 A39 0.17164 -0.09385 0.000001000.00000 67 A40 -0.00986 0.01560 0.000001000.00000 68 A41 -0.00892 0.02319 0.000001000.00000 69 A42 -0.05295 0.03283 0.000001000.00000 70 A43 0.00656 -0.00843 0.000001000.00000 71 A44 -0.00412 0.00746 0.000001000.00000 72 A45 -0.00255 0.00086 0.000001000.00000 73 A46 0.00746 -0.01056 0.000001000.00000 74 A47 0.00675 -0.00939 0.000001000.00000 75 A48 -0.00281 0.00357 0.000001000.00000 76 A49 -0.00409 0.00615 0.000001000.00000 77 A50 0.01859 -0.01749 0.000001000.00000 78 A51 -0.02530 -0.03570 0.000001000.00000 79 A52 0.16182 -0.09227 0.000001000.00000 80 A53 -0.01028 0.01618 0.000001000.00000 81 A54 -0.06761 0.03059 0.000001000.00000 82 A55 -0.00645 0.02764 0.000001000.00000 83 A56 -0.16271 0.12291 0.000001000.00000 84 A57 -0.15340 0.12097 0.000001000.00000 85 D1 -0.15683 0.10676 0.000001000.00000 86 D2 -0.16645 0.11149 0.000001000.00000 87 D3 0.01240 -0.04791 0.000001000.00000 88 D4 0.00278 -0.04318 0.000001000.00000 89 D5 -0.06704 0.03085 0.000001000.00000 90 D6 -0.07666 0.03558 0.000001000.00000 91 D7 -0.07464 0.01806 0.000001000.00000 92 D8 -0.08426 0.02279 0.000001000.00000 93 D9 0.14824 -0.07738 0.000001000.00000 94 D10 0.14352 -0.05293 0.000001000.00000 95 D11 0.15201 -0.05619 0.000001000.00000 96 D12 -0.01538 0.07514 0.000001000.00000 97 D13 -0.02010 0.09959 0.000001000.00000 98 D14 -0.01161 0.09633 0.000001000.00000 99 D15 -0.01557 -0.00555 0.000001000.00000 100 D16 -0.02029 0.01890 0.000001000.00000 101 D17 -0.01179 0.01564 0.000001000.00000 102 D18 -0.00836 0.02440 0.000001000.00000 103 D19 -0.01308 0.04885 0.000001000.00000 104 D20 -0.00459 0.04559 0.000001000.00000 105 D21 0.00429 0.01307 0.000001000.00000 106 D22 0.01819 0.02195 0.000001000.00000 107 D23 0.01202 0.02594 0.000001000.00000 108 D24 -0.01383 0.01935 0.000001000.00000 109 D25 0.00007 0.02823 0.000001000.00000 110 D26 -0.00610 0.03222 0.000001000.00000 111 D27 -0.01696 0.00905 0.000001000.00000 112 D28 -0.00306 0.01793 0.000001000.00000 113 D29 -0.00924 0.02192 0.000001000.00000 114 D30 0.01657 0.02977 0.000001000.00000 115 D31 0.00153 0.01413 0.000001000.00000 116 D32 -0.00684 0.03673 0.000001000.00000 117 D33 0.00165 -0.00616 0.000001000.00000 118 D34 -0.00494 -0.01162 0.000001000.00000 119 D35 0.00771 -0.00588 0.000001000.00000 120 D36 0.00112 -0.01134 0.000001000.00000 121 D37 0.16427 -0.12490 0.000001000.00000 122 D38 -0.00858 0.03628 0.000001000.00000 123 D39 0.08654 -0.03536 0.000001000.00000 124 D40 0.11339 -0.03451 0.000001000.00000 125 D41 0.17454 -0.12448 0.000001000.00000 126 D42 0.00170 0.03670 0.000001000.00000 127 D43 0.09682 -0.03493 0.000001000.00000 128 D44 0.12366 -0.03408 0.000001000.00000 129 D45 -0.15990 0.14538 0.000001000.00000 130 D46 -0.15668 0.12459 0.000001000.00000 131 D47 -0.16483 0.12663 0.000001000.00000 132 D48 0.00646 -0.01047 0.000001000.00000 133 D49 0.00967 -0.03126 0.000001000.00000 134 D50 0.00152 -0.02923 0.000001000.00000 135 D51 -0.00478 0.06601 0.000001000.00000 136 D52 -0.00156 0.04522 0.000001000.00000 137 D53 -0.00971 0.04726 0.000001000.00000 138 D54 -0.01986 0.04266 0.000001000.00000 139 D55 -0.01664 0.02187 0.000001000.00000 140 D56 -0.02479 0.02391 0.000001000.00000 141 D57 -0.05335 0.02421 0.000001000.00000 142 D58 -0.03851 0.02673 0.000001000.00000 143 D59 -0.06701 0.02237 0.000001000.00000 144 D60 -0.03484 0.01477 0.000001000.00000 145 D61 -0.02000 0.01730 0.000001000.00000 146 D62 -0.04850 0.01294 0.000001000.00000 147 D63 -0.03112 0.02443 0.000001000.00000 148 D64 -0.01628 0.02695 0.000001000.00000 149 D65 -0.04478 0.02259 0.000001000.00000 150 D66 -0.05877 0.01506 0.000001000.00000 151 D67 -0.04361 0.03520 0.000001000.00000 152 D68 -0.03750 0.01065 0.000001000.00000 153 D69 0.00745 -0.04417 0.000001000.00000 154 D70 0.01239 -0.07033 0.000001000.00000 155 D71 0.00258 -0.06744 0.000001000.00000 156 D72 0.00358 -0.02019 0.000001000.00000 157 D73 0.00852 -0.04634 0.000001000.00000 158 D74 -0.00129 -0.04345 0.000001000.00000 159 D75 0.01304 -0.02671 0.000001000.00000 160 D76 0.01798 -0.05286 0.000001000.00000 161 D77 0.00817 -0.04997 0.000001000.00000 162 D78 0.01816 0.00187 0.000001000.00000 163 D79 0.02216 0.00600 0.000001000.00000 164 D80 -0.00557 -0.02745 0.000001000.00000 165 D81 -0.00157 -0.02332 0.000001000.00000 166 D82 -0.18672 0.14809 0.000001000.00000 167 D83 -0.18272 0.15221 0.000001000.00000 168 D84 0.01923 -0.01789 0.000001000.00000 169 D85 -0.00559 -0.05850 0.000001000.00000 170 D86 -0.18245 0.10617 0.000001000.00000 171 D87 0.02680 0.04708 0.000001000.00000 172 D88 0.00198 0.00646 0.000001000.00000 173 D89 -0.17488 0.17114 0.000001000.00000 174 D90 0.20528 -0.13592 0.000001000.00000 175 D91 0.18045 -0.17653 0.000001000.00000 176 D92 0.00360 -0.01186 0.000001000.00000 177 D93 0.11178 -0.12887 0.000001000.00000 178 D94 -0.09384 0.07832 0.000001000.00000 179 D95 0.00625 0.03886 0.000001000.00000 180 D96 0.00301 0.03579 0.000001000.00000 181 D97 -0.00556 -0.03395 0.000001000.00000 182 D98 -0.00140 -0.04258 0.000001000.00000 183 D99 0.00905 -0.01189 0.000001000.00000 184 D100 0.00244 0.01616 0.000001000.00000 185 D101 0.18368 -0.13476 0.000001000.00000 186 D102 0.00393 -0.00120 0.000001000.00000 187 D103 -0.00269 0.02684 0.000001000.00000 188 D104 0.17855 -0.12407 0.000001000.00000 189 D105 0.13765 -0.08901 0.000001000.00000 190 D106 -0.06369 0.09209 0.000001000.00000 RFO step: Lambda0=1.218737910D-05 Lambda=-1.55507780D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01932242 RMS(Int)= 0.00044381 Iteration 2 RMS(Cart)= 0.00059251 RMS(Int)= 0.00009441 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00009441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63504 -0.00029 0.00000 -0.00190 -0.00187 2.63317 R2 2.81531 0.00048 0.00000 0.00268 0.00265 2.81796 R3 2.08257 -0.00005 0.00000 -0.00198 -0.00198 2.08059 R4 4.09459 0.00184 0.00000 0.01994 0.01989 4.11447 R5 4.52109 0.00140 0.00000 0.04626 0.04637 4.56746 R6 2.63741 0.00168 0.00000 0.00359 0.00360 2.64102 R7 2.07996 0.00000 0.00000 -0.00044 -0.00044 2.07952 R8 2.62935 0.00279 0.00000 0.01180 0.01179 2.64113 R9 2.08077 0.00003 0.00000 -0.00089 -0.00089 2.07988 R10 2.81879 0.00020 0.00000 -0.00050 -0.00045 2.81833 R11 2.08345 0.00051 0.00000 -0.00138 -0.00138 2.08207 R12 4.03595 0.00201 0.00000 0.03898 0.03894 4.07489 R13 4.45911 0.00117 0.00000 0.04913 0.04914 4.50825 R14 2.87128 0.00071 0.00000 0.00891 0.00892 2.88020 R15 2.12410 0.00013 0.00000 -0.00096 -0.00096 2.12314 R16 2.12555 0.00003 0.00000 0.00070 0.00070 2.12624 R17 2.11931 0.00009 0.00000 -0.00105 -0.00105 2.11826 R18 2.12892 0.00007 0.00000 0.00074 0.00074 2.12966 R19 2.81249 -0.00152 0.00000 -0.00488 -0.00486 2.80763 R20 2.67703 -0.00483 0.00000 -0.03458 -0.03450 2.64252 R21 2.05990 0.00043 0.00000 0.00889 0.00883 2.06873 R22 2.66331 -0.00029 0.00000 0.00271 0.00261 2.66592 R23 2.30643 0.00094 0.00000 0.00059 0.00059 2.30702 R24 2.65817 0.00022 0.00000 0.00535 0.00528 2.66345 R25 2.82057 -0.00088 0.00000 -0.00393 -0.00388 2.81669 R26 2.30619 0.00081 0.00000 0.00020 0.00020 2.30639 R27 2.06605 0.00006 0.00000 0.00333 0.00331 2.06936 A1 2.07353 0.00048 0.00000 -0.00788 -0.00790 2.06563 A2 2.10257 -0.00035 0.00000 0.00112 0.00109 2.10366 A3 1.69126 0.00013 0.00000 0.00633 0.00639 1.69764 A4 2.16386 0.00008 0.00000 0.00349 0.00350 2.16737 A5 2.03935 -0.00034 0.00000 0.00437 0.00439 2.04374 A6 1.66946 -0.00008 0.00000 -0.00168 -0.00168 1.66778 A7 1.42168 -0.00012 0.00000 0.00150 0.00152 1.42321 A8 1.69554 0.00048 0.00000 0.00129 0.00125 1.69679 A9 1.45158 0.00043 0.00000 0.00271 0.00270 1.45428 A10 2.05843 -0.00027 0.00000 0.00046 0.00045 2.05889 A11 2.10884 0.00015 0.00000 0.00216 0.00207 2.11091 A12 2.09960 0.00014 0.00000 0.00107 0.00097 2.10056 A13 2.06374 -0.00067 0.00000 0.00462 0.00458 2.06832 A14 2.09745 0.00032 0.00000 0.00120 0.00113 2.09858 A15 2.10384 0.00036 0.00000 -0.00211 -0.00219 2.10165 A16 2.11752 0.00006 0.00000 -0.00925 -0.00924 2.10828 A17 2.09391 -0.00010 0.00000 -0.00316 -0.00319 2.09073 A18 1.66798 -0.00013 0.00000 0.00524 0.00521 1.67318 A19 2.13394 -0.00023 0.00000 0.00349 0.00334 2.13728 A20 2.01338 -0.00011 0.00000 0.01257 0.01259 2.02597 A21 1.64508 0.00004 0.00000 -0.00935 -0.00936 1.63572 A22 1.49019 -0.00005 0.00000 -0.01229 -0.01227 1.47791 A23 1.71935 0.00051 0.00000 0.00330 0.00336 1.72271 A24 1.37659 0.00066 0.00000 0.01429 0.01432 1.39091 A25 1.97947 -0.00027 0.00000 -0.00017 -0.00018 1.97929 A26 1.91192 0.00001 0.00000 0.00359 0.00358 1.91550 A27 1.89421 -0.00001 0.00000 -0.00500 -0.00503 1.88918 A28 1.90931 -0.00003 0.00000 0.00496 0.00495 1.91427 A29 1.91287 0.00028 0.00000 -0.00648 -0.00651 1.90636 A30 1.85167 0.00003 0.00000 0.00324 0.00326 1.85493 A31 1.96959 0.00018 0.00000 0.00294 0.00289 1.97248 A32 1.93248 -0.00005 0.00000 0.00124 0.00122 1.93370 A33 1.86997 -0.00013 0.00000 -0.00364 -0.00362 1.86635 A34 1.92049 -0.00034 0.00000 0.00404 0.00407 1.92456 A35 1.90673 0.00030 0.00000 -0.00758 -0.00760 1.89914 A36 1.86052 0.00005 0.00000 0.00258 0.00259 1.86311 A37 1.67038 -0.00012 0.00000 0.00465 0.00466 1.67503 A38 1.89094 0.00064 0.00000 0.00738 0.00733 1.89828 A39 1.53708 -0.00022 0.00000 0.01326 0.01334 1.55042 A40 1.86522 0.00117 0.00000 0.01203 0.01180 1.87702 A41 2.12910 -0.00098 0.00000 -0.01877 -0.01880 2.11030 A42 2.20992 -0.00038 0.00000 -0.00540 -0.00557 2.20435 A43 1.90549 -0.00047 0.00000 -0.00831 -0.00878 1.89671 A44 2.35086 0.00005 0.00000 0.00544 0.00556 2.35642 A45 2.02636 0.00042 0.00000 0.00352 0.00365 2.03000 A46 1.88225 -0.00068 0.00000 0.00245 0.00173 1.88398 A47 1.90698 -0.00046 0.00000 -0.00646 -0.00688 1.90010 A48 2.02843 0.00037 0.00000 0.00153 0.00162 2.03005 A49 2.34717 0.00010 0.00000 0.00569 0.00579 2.35296 A50 1.85186 0.00048 0.00000 0.00226 0.00222 1.85408 A51 1.78633 0.00029 0.00000 0.01377 0.01383 1.80016 A52 1.53038 -0.00034 0.00000 0.00704 0.00705 1.53743 A53 1.86085 0.00046 0.00000 0.00569 0.00547 1.86633 A54 2.22389 -0.00018 0.00000 -0.01404 -0.01400 2.20989 A55 2.09055 -0.00050 0.00000 -0.00309 -0.00323 2.08732 A56 1.13173 0.00028 0.00000 -0.01047 -0.01050 1.12123 A57 1.12988 0.00047 0.00000 -0.00228 -0.00232 1.12756 D1 -0.60717 -0.00049 0.00000 -0.00306 -0.00305 -0.61022 D2 2.72697 -0.00063 0.00000 -0.02475 -0.02476 2.70221 D3 2.93354 0.00016 0.00000 0.00271 0.00271 2.93625 D4 -0.01552 0.00003 0.00000 -0.01899 -0.01900 -0.03451 D5 1.14440 -0.00040 0.00000 -0.00309 -0.00310 1.14130 D6 -1.80466 -0.00054 0.00000 -0.02479 -0.02481 -1.82946 D7 1.13055 -0.00022 0.00000 -0.00476 -0.00476 1.12580 D8 -1.81850 -0.00036 0.00000 -0.02646 -0.02647 -1.84497 D9 0.72281 0.00068 0.00000 0.01403 0.01401 0.73682 D10 2.88428 0.00032 0.00000 0.02244 0.02246 2.90673 D11 -1.37658 0.00029 0.00000 0.02409 0.02411 -1.35247 D12 -2.80361 0.00004 0.00000 0.00786 0.00783 -2.79579 D13 -0.64214 -0.00032 0.00000 0.01628 0.01627 -0.62587 D14 1.38018 -0.00035 0.00000 0.01793 0.01792 1.39811 D15 -1.04143 0.00047 0.00000 0.00930 0.00923 -1.03220 D16 1.12005 0.00012 0.00000 0.01771 0.01767 1.13772 D17 -3.14081 0.00008 0.00000 0.01937 0.01933 -3.12149 D18 -1.44525 0.00056 0.00000 0.01066 0.01062 -1.43462 D19 0.71622 0.00020 0.00000 0.01907 0.01907 0.73529 D20 2.73855 0.00017 0.00000 0.02073 0.02072 2.75927 D21 1.03821 0.00068 0.00000 0.02059 0.02049 1.05871 D22 -0.87990 -0.00068 0.00000 0.00415 0.00419 -0.87571 D23 -3.11638 -0.00032 0.00000 0.00311 0.00311 -3.11327 D24 3.13225 0.00118 0.00000 0.01336 0.01324 -3.13769 D25 1.21414 -0.00018 0.00000 -0.00309 -0.00306 1.21108 D26 -1.02234 0.00017 0.00000 -0.00412 -0.00414 -1.02649 D27 -1.09111 0.00091 0.00000 0.01774 0.01764 -1.07347 D28 -3.00922 -0.00045 0.00000 0.00129 0.00134 -3.00789 D29 1.03748 -0.00010 0.00000 0.00026 0.00025 1.03773 D30 0.03019 -0.00039 0.00000 0.00378 0.00377 0.03396 D31 2.10884 0.00013 0.00000 -0.00412 -0.00414 2.10471 D32 -2.10526 -0.00029 0.00000 -0.00056 -0.00056 -2.10581 D33 -0.04061 0.00005 0.00000 -0.00710 -0.00710 -0.04771 D34 -2.97977 -0.00007 0.00000 -0.02728 -0.02730 -3.00707 D35 2.90951 0.00019 0.00000 0.01461 0.01460 2.92411 D36 -0.02966 0.00006 0.00000 -0.00557 -0.00560 -0.03526 D37 0.55063 0.00052 0.00000 0.00783 0.00784 0.55847 D38 -2.96803 0.00005 0.00000 0.01099 0.01101 -2.95702 D39 -1.16732 0.00054 0.00000 0.01736 0.01740 -1.14993 D40 -1.29643 0.00073 0.00000 0.03029 0.03027 -1.26616 D41 -2.79416 0.00064 0.00000 0.02849 0.02848 -2.76568 D42 -0.02963 0.00017 0.00000 0.03164 0.03165 0.00201 D43 1.77107 0.00067 0.00000 0.03802 0.03803 1.80911 D44 1.64196 0.00085 0.00000 0.05095 0.05091 1.69287 D45 -0.38619 -0.00064 0.00000 0.00373 0.00371 -0.38248 D46 -2.52475 -0.00043 0.00000 -0.00522 -0.00526 -2.53002 D47 1.74401 -0.00047 0.00000 -0.00825 -0.00829 1.73572 D48 3.11614 -0.00019 0.00000 0.00367 0.00365 3.11979 D49 0.97758 0.00002 0.00000 -0.00529 -0.00532 0.97226 D50 -1.03684 -0.00002 0.00000 -0.00832 -0.00834 -1.04518 D51 1.34448 -0.00077 0.00000 0.00246 0.00249 1.34696 D52 -0.79408 -0.00055 0.00000 -0.00649 -0.00649 -0.80057 D53 -2.80850 -0.00059 0.00000 -0.00953 -0.00951 -2.81801 D54 1.80066 -0.00093 0.00000 -0.00354 -0.00347 1.79719 D55 -0.33790 -0.00072 0.00000 -0.01250 -0.01244 -0.35034 D56 -2.35232 -0.00076 0.00000 -0.01553 -0.01546 -2.36778 D57 1.13777 -0.00002 0.00000 -0.01037 -0.01042 1.12735 D58 -0.80982 -0.00081 0.00000 -0.02288 -0.02284 -0.83266 D59 -2.90421 -0.00024 0.00000 -0.02242 -0.02242 -2.92663 D60 -0.99287 -0.00007 0.00000 -0.00024 -0.00028 -0.99315 D61 -2.94046 -0.00086 0.00000 -0.01275 -0.01270 -2.95316 D62 1.24834 -0.00029 0.00000 -0.01229 -0.01228 1.23605 D63 -3.02527 -0.00005 0.00000 -0.01172 -0.01177 -3.03703 D64 1.31032 -0.00084 0.00000 -0.02422 -0.02418 1.28614 D65 -0.78406 -0.00027 0.00000 -0.02377 -0.02377 -0.80783 D66 0.28046 -0.00032 0.00000 -0.02620 -0.02625 0.25421 D67 -1.89179 -0.00029 0.00000 -0.00727 -0.00734 -1.89912 D68 2.34958 -0.00007 0.00000 -0.02080 -0.02075 2.32884 D69 -0.22282 0.00027 0.00000 -0.01220 -0.01221 -0.23503 D70 -2.39088 0.00046 0.00000 -0.01902 -0.01905 -2.40993 D71 1.85537 0.00043 0.00000 -0.02004 -0.02006 1.83531 D72 1.91719 0.00008 0.00000 -0.00401 -0.00400 1.91319 D73 -0.25088 0.00028 0.00000 -0.01083 -0.01084 -0.26171 D74 -2.28781 0.00024 0.00000 -0.01185 -0.01184 -2.29966 D75 -2.34261 0.00027 0.00000 -0.00097 -0.00097 -2.34357 D76 1.77251 0.00046 0.00000 -0.00778 -0.00780 1.76471 D77 -0.26442 0.00042 0.00000 -0.00880 -0.00881 -0.27323 D78 -1.86401 -0.00112 0.00000 -0.05337 -0.05344 -1.91745 D79 1.31349 -0.00130 0.00000 -0.07783 -0.07795 1.23553 D80 0.07590 -0.00022 0.00000 -0.04109 -0.04110 0.03480 D81 -3.02979 -0.00039 0.00000 -0.06556 -0.06562 -3.09540 D82 2.82591 -0.00067 0.00000 -0.06986 -0.06974 2.75617 D83 -0.27977 -0.00085 0.00000 -0.09432 -0.09426 -0.37404 D84 -0.14750 -0.00001 0.00000 -0.00051 -0.00049 -0.14800 D85 1.74742 0.00069 0.00000 0.01814 0.01821 1.76563 D86 -1.88704 0.00012 0.00000 -0.00579 -0.00568 -1.89272 D87 -1.92986 -0.00060 0.00000 -0.01340 -0.01347 -1.94333 D88 -0.03494 0.00011 0.00000 0.00525 0.00523 -0.02971 D89 2.61379 -0.00046 0.00000 -0.01868 -0.01865 2.59513 D90 1.62685 0.00003 0.00000 0.02070 0.02068 1.64753 D91 -2.76141 0.00074 0.00000 0.03935 0.03938 -2.72203 D92 -0.11268 0.00017 0.00000 0.01543 0.01549 -0.09719 D93 1.66716 -0.00031 0.00000 0.01327 0.01295 1.68011 D94 -1.94686 -0.00054 0.00000 -0.01842 -0.01831 -1.96517 D95 -0.08630 0.00031 0.00000 0.06151 0.06137 -0.02492 D96 3.02687 0.00045 0.00000 0.08098 0.08082 3.10769 D97 0.06426 -0.00020 0.00000 -0.05763 -0.05768 0.00658 D98 -3.04543 -0.00041 0.00000 -0.07789 -0.07776 -3.12319 D99 1.92414 0.00082 0.00000 0.04194 0.04211 1.96626 D100 -0.01671 0.00002 0.00000 0.03188 0.03197 0.01526 D101 -2.71054 0.00046 0.00000 0.05759 0.05775 -2.65279 D102 -1.25757 0.00109 0.00000 0.06723 0.06729 -1.19027 D103 3.08477 0.00029 0.00000 0.05717 0.05715 -3.14127 D104 0.39094 0.00073 0.00000 0.08287 0.08293 0.47387 D105 1.89504 0.00030 0.00000 0.00546 0.00531 1.90035 D106 -1.79617 -0.00009 0.00000 -0.01971 -0.01973 -1.81590 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.129925 0.001800 NO RMS Displacement 0.019304 0.001200 NO Predicted change in Energy=-8.526397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288795 1.357291 0.294101 2 6 0 0.884974 0.668193 1.435886 3 6 0 0.962846 -0.727125 1.421125 4 6 0 1.384245 -1.359290 0.248029 5 6 0 2.367143 -0.703512 -0.661991 6 6 0 2.428368 0.810442 -0.497104 7 1 0 1.069199 2.430271 0.181440 8 1 0 0.369635 1.187721 2.257759 9 1 0 0.537803 -1.314795 2.248990 10 1 0 1.288588 -2.452586 0.150671 11 1 0 2.125249 -0.958400 -1.729140 12 1 0 3.383509 -1.140054 -0.456038 13 1 0 2.491834 1.307994 -1.499556 14 1 0 3.371810 1.077651 0.058391 15 6 0 -0.266693 0.618316 -1.038171 16 6 0 -1.408729 1.163984 -0.260099 17 8 0 -2.104969 0.090185 0.333544 18 6 0 -1.474742 -1.107133 -0.061123 19 6 0 -0.317747 -0.775693 -0.940429 20 1 0 0.186700 1.194848 -1.850862 21 8 0 -1.852792 2.280932 -0.046450 22 8 0 -1.970741 -2.142018 0.354327 23 1 0 0.010073 -1.495977 -1.697316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393413 0.000000 3 C 2.391906 1.397567 0.000000 4 C 2.718647 2.402283 1.397628 0.000000 5 C 2.514727 2.911956 2.512366 1.491399 0.000000 6 C 1.491199 2.477650 2.862075 2.520547 1.524137 7 H 1.101000 2.170827 3.393712 3.803217 3.495230 8 H 2.174755 1.100435 2.172208 3.399369 4.011451 9 H 3.394941 2.171154 1.100626 2.173083 3.491985 10 H 3.812576 3.399109 2.167344 1.101783 2.209743 11 H 3.186782 3.768484 3.365834 2.149185 1.123515 12 H 3.344737 3.618260 3.090932 2.130922 1.125160 13 H 2.160310 3.407075 3.874260 3.375679 2.182480 14 H 2.114878 2.872194 3.304144 3.150406 2.168144 15 C 2.177286 2.729428 3.061064 2.879380 2.970830 16 C 2.760642 2.895384 3.468022 3.798133 4.231581 17 O 3.622809 3.238674 3.355937 3.779273 4.649821 18 C 3.719772 3.310752 2.878073 2.886688 3.909480 19 C 2.941881 3.029557 2.686860 2.156338 2.700254 20 H 2.416996 3.401127 3.873278 3.516117 3.125942 21 O 3.292211 3.506224 4.373785 4.880198 5.205155 22 O 4.782610 4.149959 3.427231 3.446722 4.681820 23 H 3.707022 3.907178 3.350162 2.385666 2.693636 6 7 8 9 10 6 C 0.000000 7 H 2.220722 0.000000 8 H 3.459767 2.518813 0.000000 9 H 3.953720 4.310762 2.508175 0.000000 10 H 3.516542 4.887880 4.305360 2.502236 0.000000 11 H 2.176832 4.030961 4.856271 4.297967 2.542889 12 H 2.172191 4.302282 4.676180 3.930108 2.545492 13 H 1.120935 2.471668 4.316898 4.974822 4.279371 14 H 1.126968 2.673338 3.723223 4.307449 4.100111 15 C 2.755544 2.560321 3.404744 3.897378 3.641797 16 C 3.860633 2.817547 3.082653 4.028506 4.530324 17 O 4.664750 3.946452 3.321272 3.553469 4.244450 18 C 4.370520 4.363909 3.747705 3.070843 3.080762 19 C 3.202110 3.668844 3.815219 3.345891 2.565693 20 H 2.646791 2.536795 4.112698 4.819789 4.303960 21 O 4.549039 2.934667 3.382849 4.890116 5.684480 22 O 5.366015 5.493355 4.493058 3.250667 3.280419 23 H 3.550807 4.479609 4.793134 3.985556 2.442285 11 12 13 14 15 11 H 0.000000 12 H 1.799167 0.000000 13 H 2.307300 2.806591 0.000000 14 H 2.982396 2.276618 1.804055 0.000000 15 C 2.947008 4.093252 2.880625 3.827811 0.000000 16 C 4.376254 5.320952 4.095288 4.791915 1.485731 17 O 4.821716 5.679816 5.096460 5.571885 2.353674 18 C 3.970433 4.874386 4.861651 5.317578 2.321891 19 C 2.573650 3.750558 3.542332 4.247983 1.398364 20 H 2.899873 4.197247 2.334493 3.715361 1.094725 21 O 5.399030 6.268153 4.683364 5.362400 2.502701 22 O 4.745411 5.507142 5.937511 6.244734 3.530194 23 H 2.182653 3.612135 3.749733 4.583377 2.231884 16 17 18 19 20 16 C 0.000000 17 O 1.410746 0.000000 18 C 2.280772 1.409439 0.000000 19 C 2.327110 2.359432 1.490527 0.000000 20 H 2.253193 3.353157 3.355991 2.228539 0.000000 21 O 1.220823 2.237713 3.409123 3.535324 2.931725 22 O 3.409256 2.236332 1.220491 2.505120 4.544456 23 H 3.339759 3.333723 2.243436 1.095058 2.700984 21 22 23 21 O 0.000000 22 O 4.442636 0.000000 23 H 4.523346 2.924078 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 -1.249016 -1.317697 0.415274 2 6 0 -0.801632 -0.547316 1.486703 3 6 0 -0.881819 0.843279 1.372647 4 6 0 -1.349696 1.388328 0.173740 5 6 0 -2.366669 0.669107 -0.646478 6 6 0 -2.419434 -0.828567 -0.368658 7 1 0 -1.032625 -2.396401 0.373141 8 1 0 -0.253801 -1.005954 2.323656 9 1 0 -0.425404 1.489437 2.137855 10 1 0 -1.259336 2.471378 -0.007264 11 1 0 -2.167125 0.844612 -1.738113 12 1 0 -3.374740 1.121205 -0.433443 13 1 0 -2.521509 -1.398236 -1.328634 14 1 0 -3.340029 -1.052788 0.241496 15 6 0 0.252094 -0.680959 -1.027572 16 6 0 1.424457 -1.169880 -0.256911 17 8 0 2.142051 -0.056525 0.228584 18 6 0 1.495296 1.109607 -0.227883 19 6 0 0.305146 0.716381 -1.034473 20 1 0 -0.232068 -1.314850 -1.777367 21 8 0 1.877991 -2.268845 0.020564 22 8 0 2.005868 2.171396 0.090740 23 1 0 -0.053021 1.379703 -1.828748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566990 0.8626280 0.6542693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0400510272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001542 0.003934 0.000426 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503686650853E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002205981 -0.001372861 0.002043042 2 6 -0.000067075 0.001591535 -0.001827543 3 6 0.001512123 -0.004214382 -0.005067305 4 6 -0.000477230 0.003398175 0.006310575 5 6 0.000413965 0.000804319 -0.000089819 6 6 -0.000575696 -0.001055238 0.000317556 7 1 0.000352222 0.000437513 0.000204334 8 1 0.000050038 -0.000028095 0.000061665 9 1 0.000211371 -0.000083823 0.000056988 10 1 -0.000123654 -0.000159058 -0.000001202 11 1 0.000729266 -0.000273379 -0.000019333 12 1 -0.000081406 0.000361846 0.000693379 13 1 -0.000729241 -0.000459830 -0.000197576 14 1 0.000113542 0.000420423 -0.000670160 15 6 0.001209298 0.010040979 -0.003928243 16 6 -0.001699386 -0.000627249 0.001289788 17 8 -0.000591253 -0.000109444 0.000057803 18 6 -0.001578517 0.000080741 0.001051783 19 6 -0.001305916 -0.008631254 -0.001900180 20 1 -0.000522252 -0.000666590 0.000941199 21 8 0.000294633 -0.000629766 0.000145396 22 8 0.000163570 0.000598662 -0.000131965 23 1 0.000495616 0.000576776 0.000659817 ------------------------------------------------------------------- Cartesian Forces: Max 0.010040979 RMS 0.002185499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006050216 RMS 0.000788685 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 --- -0.04106 0.00262 0.00449 0.00867 0.01164 Eigenvalues --- 0.01213 0.01485 0.01583 0.01595 0.01829 Eigenvalues --- 0.02026 0.02164 0.02257 0.02856 0.03117 Eigenvalues --- 0.03148 0.03315 0.03336 0.03483 0.03510 Eigenvalues --- 0.03633 0.03788 0.04498 0.04559 0.05207 Eigenvalues --- 0.05553 0.06364 0.06829 0.07044 0.07079 Eigenvalues --- 0.09101 0.09649 0.10279 0.10431 0.10506 Eigenvalues --- 0.13206 0.14550 0.16199 0.16786 0.21503 Eigenvalues --- 0.24800 0.25243 0.30147 0.30437 0.32147 Eigenvalues --- 0.32223 0.32744 0.33054 0.33896 0.34368 Eigenvalues --- 0.35539 0.35865 0.37499 0.37591 0.39135 Eigenvalues --- 0.39531 0.40688 0.41007 0.50471 0.56605 Eigenvalues --- 0.68054 1.18467 1.192961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D91 1 0.44006 0.42576 0.21511 0.20020 -0.16875 D89 D45 D90 D82 D83 1 0.16779 0.14728 -0.13111 0.13070 0.12953 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05183 -0.08665 0.00124 -0.04106 2 R2 0.01536 -0.01646 -0.00097 0.00262 3 R3 0.00600 -0.00704 0.00091 0.00449 4 R4 -0.21902 0.44006 0.00008 0.00867 5 R5 0.12831 0.21511 0.00034 0.01164 6 R6 -0.03149 0.06105 -0.00022 0.01213 7 R7 -0.00227 0.00329 0.00062 0.01485 8 R8 0.05194 -0.08670 0.00017 0.01583 9 R9 -0.00229 0.00374 -0.00019 0.01595 10 R10 0.02064 -0.01734 -0.00118 0.01829 11 R11 0.00594 -0.00776 0.00011 0.02026 12 R12 -0.21534 0.42576 0.00020 0.02164 13 R13 0.11380 0.20020 0.00033 0.02257 14 R14 0.00061 0.00336 -0.00022 0.02856 15 R15 -0.00203 -0.00080 0.00032 0.03117 16 R16 -0.00215 0.00287 -0.00022 0.03148 17 R17 -0.00177 -0.00139 -0.00009 0.03315 18 R18 -0.00233 0.00361 -0.00019 0.03336 19 R19 0.00505 -0.00836 0.00000 0.03483 20 R20 0.06407 -0.10013 0.00062 0.03510 21 R21 0.01726 -0.01534 -0.00041 0.03633 22 R22 -0.00243 0.00454 0.00003 0.03788 23 R23 0.00077 -0.00062 -0.00036 0.04498 24 R24 -0.00215 0.00160 -0.00025 0.04559 25 R25 0.00491 -0.00657 -0.00003 0.05207 26 R26 0.00080 -0.00067 0.00190 0.05553 27 R27 0.01274 -0.01773 0.00033 0.06364 28 A1 -0.04616 0.02129 0.00026 0.06829 29 A2 -0.01037 0.02441 0.00011 0.07044 30 A3 0.13847 -0.04103 -0.00006 0.07079 31 A4 0.13001 -0.07005 0.00030 0.09101 32 A5 -0.00529 0.00953 0.00041 0.09649 33 A6 0.01782 -0.04924 -0.00083 0.10279 34 A7 0.02326 -0.04284 0.00068 0.10431 35 A8 -0.00243 -0.04949 -0.00023 0.10506 36 A9 -0.00158 -0.02222 -0.00012 0.13206 37 A10 -0.02221 0.01582 -0.00010 0.14550 38 A11 -0.00407 0.01428 -0.00018 0.16199 39 A12 0.02758 -0.02962 -0.00258 0.16786 40 A13 -0.02186 0.02404 0.00460 0.21503 41 A14 0.02705 -0.03212 0.00062 0.24800 42 A15 -0.00369 0.00947 -0.00261 0.25243 43 A16 -0.03785 0.02201 -0.00087 0.30147 44 A17 -0.01280 0.01771 -0.00071 0.30437 45 A18 0.13367 -0.03884 0.00002 0.32147 46 A19 0.13372 -0.06858 -0.00050 0.32223 47 A20 -0.00567 0.01198 0.00010 0.32744 48 A21 0.00314 -0.06107 0.00472 0.33054 49 A22 -0.01592 -0.04120 0.00067 0.33896 50 A23 0.01460 -0.04318 0.00148 0.34368 51 A24 0.03378 -0.02646 0.00112 0.35539 52 A25 -0.01619 0.00900 0.00019 0.35865 53 A26 0.00258 0.01188 -0.00134 0.37499 54 A27 0.00278 -0.01217 -0.00071 0.37591 55 A28 0.00453 0.00586 -0.00151 0.39135 56 A29 0.00318 -0.01467 -0.00176 0.39531 57 A30 0.00442 -0.00097 0.00300 0.40688 58 A31 -0.02148 0.01741 -0.00035 0.41007 59 A32 0.00457 0.00810 -0.00383 0.50471 60 A33 0.00435 -0.01949 0.00252 0.56605 61 A34 0.00522 0.00575 0.00234 0.68054 62 A35 0.00566 -0.01722 0.00001 1.18467 63 A36 0.00308 0.00325 -0.00053 1.19296 64 A37 0.01018 -0.05978 0.000001000.00000 65 A38 -0.02066 -0.00880 0.000001000.00000 66 A39 0.16965 -0.09155 0.000001000.00000 67 A40 -0.01077 0.01761 0.000001000.00000 68 A41 -0.01116 0.02301 0.000001000.00000 69 A42 -0.05619 0.03380 0.000001000.00000 70 A43 0.00707 -0.01112 0.000001000.00000 71 A44 -0.00457 0.00911 0.000001000.00000 72 A45 -0.00253 0.00202 0.000001000.00000 73 A46 0.00761 -0.01076 0.000001000.00000 74 A47 0.00733 -0.01157 0.000001000.00000 75 A48 -0.00280 0.00415 0.000001000.00000 76 A49 -0.00460 0.00760 0.000001000.00000 77 A50 0.01901 -0.01762 0.000001000.00000 78 A51 -0.02087 -0.03308 0.000001000.00000 79 A52 0.16031 -0.09121 0.000001000.00000 80 A53 -0.01109 0.01704 0.000001000.00000 81 A54 -0.06791 0.02814 0.000001000.00000 82 A55 -0.01055 0.03099 0.000001000.00000 83 A56 -0.16138 0.12019 0.000001000.00000 84 A57 -0.15321 0.12013 0.000001000.00000 85 D1 -0.15606 0.10667 0.000001000.00000 86 D2 -0.16736 0.10641 0.000001000.00000 87 D3 0.01539 -0.04747 0.000001000.00000 88 D4 0.00409 -0.04773 0.000001000.00000 89 D5 -0.06676 0.03100 0.000001000.00000 90 D6 -0.07806 0.03073 0.000001000.00000 91 D7 -0.07410 0.01799 0.000001000.00000 92 D8 -0.08540 0.01772 0.000001000.00000 93 D9 0.14470 -0.07449 0.000001000.00000 94 D10 0.13901 -0.04758 0.000001000.00000 95 D11 0.14755 -0.05058 0.000001000.00000 96 D12 -0.02163 0.07771 0.000001000.00000 97 D13 -0.02732 0.10462 0.000001000.00000 98 D14 -0.01878 0.10162 0.000001000.00000 99 D15 -0.01582 -0.00345 0.000001000.00000 100 D16 -0.02151 0.02346 0.000001000.00000 101 D17 -0.01297 0.02046 0.000001000.00000 102 D18 -0.00917 0.02583 0.000001000.00000 103 D19 -0.01486 0.05275 0.000001000.00000 104 D20 -0.00632 0.04974 0.000001000.00000 105 D21 0.00359 0.01596 0.000001000.00000 106 D22 0.01614 0.02312 0.000001000.00000 107 D23 0.01138 0.02673 0.000001000.00000 108 D24 -0.01460 0.02028 0.000001000.00000 109 D25 -0.00206 0.02744 0.000001000.00000 110 D26 -0.00682 0.03105 0.000001000.00000 111 D27 -0.01695 0.01154 0.000001000.00000 112 D28 -0.00441 0.01870 0.000001000.00000 113 D29 -0.00917 0.02231 0.000001000.00000 114 D30 0.01605 0.03062 0.000001000.00000 115 D31 0.00180 0.01291 0.000001000.00000 116 D32 -0.00829 0.03718 0.000001000.00000 117 D33 0.00309 -0.00837 0.000001000.00000 118 D34 -0.00570 -0.01805 0.000001000.00000 119 D35 0.01113 -0.00366 0.000001000.00000 120 D36 0.00234 -0.01334 0.000001000.00000 121 D37 0.16421 -0.12388 0.000001000.00000 122 D38 -0.01087 0.03831 0.000001000.00000 123 D39 0.08522 -0.03206 0.000001000.00000 124 D40 0.11313 -0.02974 0.000001000.00000 125 D41 0.17633 -0.11867 0.000001000.00000 126 D42 0.00125 0.04353 0.000001000.00000 127 D43 0.09734 -0.02685 0.000001000.00000 128 D44 0.12524 -0.02453 0.000001000.00000 129 D45 -0.16250 0.14728 0.000001000.00000 130 D46 -0.15883 0.12437 0.000001000.00000 131 D47 -0.16702 0.12590 0.000001000.00000 132 D48 0.00752 -0.01025 0.000001000.00000 133 D49 0.01119 -0.03316 0.000001000.00000 134 D50 0.00300 -0.03163 0.000001000.00000 135 D51 -0.00958 0.06769 0.000001000.00000 136 D52 -0.00591 0.04478 0.000001000.00000 137 D53 -0.01410 0.04631 0.000001000.00000 138 D54 -0.02365 0.04420 0.000001000.00000 139 D55 -0.01998 0.02128 0.000001000.00000 140 D56 -0.02817 0.02282 0.000001000.00000 141 D57 -0.05427 0.02209 0.000001000.00000 142 D58 -0.04051 0.02338 0.000001000.00000 143 D59 -0.06774 0.01742 0.000001000.00000 144 D60 -0.03497 0.01495 0.000001000.00000 145 D61 -0.02120 0.01623 0.000001000.00000 146 D62 -0.04844 0.01027 0.000001000.00000 147 D63 -0.03203 0.02177 0.000001000.00000 148 D64 -0.01826 0.02305 0.000001000.00000 149 D65 -0.04550 0.01709 0.000001000.00000 150 D66 -0.06209 0.01043 0.000001000.00000 151 D67 -0.04571 0.03341 0.000001000.00000 152 D68 -0.03710 0.00520 0.000001000.00000 153 D69 0.01211 -0.04839 0.000001000.00000 154 D70 0.01801 -0.07639 0.000001000.00000 155 D71 0.00802 -0.07351 0.000001000.00000 156 D72 0.00739 -0.02218 0.000001000.00000 157 D73 0.01329 -0.05018 0.000001000.00000 158 D74 0.00329 -0.04730 0.000001000.00000 159 D75 0.01706 -0.02839 0.000001000.00000 160 D76 0.02296 -0.05640 0.000001000.00000 161 D77 0.01296 -0.05351 0.000001000.00000 162 D78 0.01629 -0.00978 0.000001000.00000 163 D79 0.02066 -0.01094 0.000001000.00000 164 D80 -0.00462 -0.03790 0.000001000.00000 165 D81 -0.00025 -0.03907 0.000001000.00000 166 D82 -0.18734 0.13070 0.000001000.00000 167 D83 -0.18297 0.12953 0.000001000.00000 168 D84 0.02071 -0.01820 0.000001000.00000 169 D85 0.00071 -0.05585 0.000001000.00000 170 D86 -0.17675 0.10410 0.000001000.00000 171 D87 0.02204 0.04548 0.000001000.00000 172 D88 0.00204 0.00784 0.000001000.00000 173 D89 -0.17542 0.16779 0.000001000.00000 174 D90 0.20252 -0.13111 0.000001000.00000 175 D91 0.18252 -0.16875 0.000001000.00000 176 D92 0.00506 -0.00880 0.000001000.00000 177 D93 0.11318 -0.12364 0.000001000.00000 178 D94 -0.09131 0.07368 0.000001000.00000 179 D95 0.00512 0.05354 0.000001000.00000 180 D96 0.00165 0.05453 0.000001000.00000 181 D97 -0.00439 -0.04798 0.000001000.00000 182 D98 0.00046 -0.06107 0.000001000.00000 183 D99 0.00959 -0.00273 0.000001000.00000 184 D100 0.00141 0.02440 0.000001000.00000 185 D101 0.18423 -0.12154 0.000001000.00000 186 D102 0.00352 0.01372 0.000001000.00000 187 D103 -0.00466 0.04085 0.000001000.00000 188 D104 0.17816 -0.10508 0.000001000.00000 189 D105 0.13326 -0.08672 0.000001000.00000 190 D106 -0.06728 0.08751 0.000001000.00000 RFO step: Lambda0=3.761560630D-05 Lambda=-9.81682596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02155590 RMS(Int)= 0.00061089 Iteration 2 RMS(Cart)= 0.00073850 RMS(Int)= 0.00017045 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00017045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.00165 0.00000 0.00063 0.00062 2.63379 R2 2.81796 -0.00046 0.00000 -0.00522 -0.00517 2.81278 R3 2.08059 0.00034 0.00000 0.00146 0.00146 2.08205 R4 4.11447 0.00088 0.00000 -0.00768 -0.00754 4.10694 R5 4.56746 0.00016 0.00000 0.02613 0.02590 4.59336 R6 2.64102 0.00161 0.00000 -0.00242 -0.00243 2.63859 R7 2.07952 0.00001 0.00000 -0.00005 -0.00005 2.07947 R8 2.64113 -0.00571 0.00000 -0.02031 -0.02032 2.62082 R9 2.07988 0.00001 0.00000 0.00093 0.00093 2.08082 R10 2.81833 0.00087 0.00000 0.00180 0.00188 2.82022 R11 2.08207 0.00017 0.00000 0.00126 0.00126 2.08333 R12 4.07489 0.00118 0.00000 0.02269 0.02267 4.09756 R13 4.50825 0.00068 0.00000 0.03269 0.03262 4.54088 R14 2.88020 -0.00040 0.00000 -0.00587 -0.00572 2.87448 R15 2.12314 -0.00008 0.00000 -0.00089 -0.00089 2.12225 R16 2.12624 -0.00009 0.00000 0.00014 0.00014 2.12638 R17 2.11826 -0.00007 0.00000 -0.00031 -0.00031 2.11795 R18 2.12966 -0.00014 0.00000 0.00074 0.00074 2.13040 R19 2.80763 0.00165 0.00000 0.00265 0.00253 2.81015 R20 2.64252 0.00605 0.00000 0.04738 0.04712 2.68964 R21 2.06873 -0.00141 0.00000 -0.01134 -0.01120 2.05753 R22 2.66592 0.00052 0.00000 -0.00488 -0.00483 2.66110 R23 2.30702 -0.00066 0.00000 0.00006 0.00006 2.30708 R24 2.66345 0.00024 0.00000 -0.00396 -0.00381 2.65964 R25 2.81669 0.00152 0.00000 -0.00192 -0.00187 2.81482 R26 2.30639 -0.00062 0.00000 -0.00011 -0.00011 2.30629 R27 2.06936 -0.00098 0.00000 -0.00748 -0.00733 2.06203 A1 2.06563 -0.00070 0.00000 0.00238 0.00237 2.06800 A2 2.10366 0.00031 0.00000 -0.00368 -0.00374 2.09992 A3 1.69764 0.00012 0.00000 0.00426 0.00420 1.70184 A4 2.16737 -0.00024 0.00000 -0.00109 -0.00118 2.16619 A5 2.04374 0.00038 0.00000 0.00127 0.00135 2.04509 A6 1.66778 0.00027 0.00000 0.00683 0.00675 1.67453 A7 1.42321 0.00058 0.00000 0.01044 0.01038 1.43359 A8 1.69679 -0.00039 0.00000 -0.01078 -0.01072 1.68607 A9 1.45428 -0.00017 0.00000 -0.00821 -0.00816 1.44612 A10 2.05889 0.00021 0.00000 -0.00113 -0.00109 2.05780 A11 2.11091 -0.00006 0.00000 0.00137 0.00133 2.11224 A12 2.10056 -0.00010 0.00000 0.00104 0.00100 2.10156 A13 2.06832 0.00076 0.00000 -0.00106 -0.00109 2.06723 A14 2.09858 -0.00023 0.00000 0.00051 0.00042 2.09900 A15 2.10165 -0.00045 0.00000 0.00365 0.00358 2.10523 A16 2.10828 -0.00019 0.00000 0.00715 0.00716 2.11544 A17 2.09073 -0.00009 0.00000 0.00111 0.00107 2.09180 A18 1.67318 0.00048 0.00000 0.00897 0.00913 1.68231 A19 2.13728 0.00017 0.00000 0.00763 0.00751 2.14479 A20 2.02597 0.00020 0.00000 -0.00581 -0.00580 2.02017 A21 1.63572 0.00011 0.00000 -0.00475 -0.00503 1.63069 A22 1.47791 0.00024 0.00000 -0.02098 -0.02092 1.45699 A23 1.72271 -0.00037 0.00000 -0.01136 -0.01134 1.71137 A24 1.39091 -0.00010 0.00000 0.00435 0.00438 1.39529 A25 1.97929 0.00006 0.00000 -0.00411 -0.00411 1.97519 A26 1.91550 0.00010 0.00000 0.00084 0.00085 1.91636 A27 1.88918 -0.00005 0.00000 -0.00006 -0.00008 1.88910 A28 1.91427 0.00020 0.00000 0.00492 0.00488 1.91915 A29 1.90636 -0.00033 0.00000 -0.00229 -0.00226 1.90410 A30 1.85493 0.00001 0.00000 0.00091 0.00091 1.85584 A31 1.97248 0.00019 0.00000 0.00142 0.00134 1.97382 A32 1.93370 -0.00008 0.00000 0.00316 0.00317 1.93687 A33 1.86635 0.00001 0.00000 -0.00323 -0.00320 1.86315 A34 1.92456 0.00027 0.00000 0.00195 0.00195 1.92651 A35 1.89914 -0.00046 0.00000 -0.00289 -0.00286 1.89628 A36 1.86311 0.00004 0.00000 -0.00086 -0.00086 1.86225 A37 1.67503 0.00105 0.00000 0.01353 0.01342 1.68846 A38 1.89828 -0.00094 0.00000 -0.00848 -0.00851 1.88977 A39 1.55042 -0.00001 0.00000 0.02034 0.02029 1.57071 A40 1.87702 -0.00130 0.00000 -0.01294 -0.01318 1.86384 A41 2.11030 0.00082 0.00000 0.02210 0.02181 2.13211 A42 2.20435 0.00053 0.00000 -0.01920 -0.01905 2.18530 A43 1.89671 0.00067 0.00000 0.01015 0.00927 1.90599 A44 2.35642 -0.00020 0.00000 -0.00508 -0.00476 2.35166 A45 2.03000 -0.00047 0.00000 -0.00485 -0.00454 2.02546 A46 1.88398 0.00085 0.00000 0.00339 0.00257 1.88655 A47 1.90010 0.00037 0.00000 0.00639 0.00580 1.90590 A48 2.03005 -0.00034 0.00000 -0.00429 -0.00411 2.02594 A49 2.35296 -0.00003 0.00000 -0.00183 -0.00164 2.35131 A50 1.85408 -0.00064 0.00000 -0.00604 -0.00619 1.84788 A51 1.80016 0.00053 0.00000 0.00439 0.00440 1.80456 A52 1.53743 0.00002 0.00000 0.00842 0.00837 1.54580 A53 1.86633 -0.00057 0.00000 -0.00509 -0.00527 1.86105 A54 2.20989 0.00022 0.00000 -0.01670 -0.01657 2.19332 A55 2.08732 0.00046 0.00000 0.01884 0.01890 2.10622 A56 1.12123 0.00037 0.00000 -0.01486 -0.01481 1.10642 A57 1.12756 0.00030 0.00000 -0.00295 -0.00298 1.12459 D1 -0.61022 0.00030 0.00000 0.00167 0.00164 -0.60858 D2 2.70221 -0.00002 0.00000 -0.00689 -0.00684 2.69537 D3 2.93625 0.00022 0.00000 0.00144 0.00135 2.93760 D4 -0.03451 -0.00009 0.00000 -0.00711 -0.00713 -0.04164 D5 1.14130 0.00053 0.00000 0.01256 0.01244 1.15374 D6 -1.82946 0.00021 0.00000 0.00400 0.00397 -1.82550 D7 1.12580 0.00040 0.00000 0.01718 0.01703 1.14283 D8 -1.84497 0.00008 0.00000 0.00862 0.00856 -1.83640 D9 0.73682 -0.00084 0.00000 -0.01001 -0.01002 0.72680 D10 2.90673 -0.00040 0.00000 -0.00392 -0.00396 2.90278 D11 -1.35247 -0.00039 0.00000 -0.00513 -0.00516 -1.35763 D12 -2.79579 -0.00078 0.00000 -0.01095 -0.01094 -2.80672 D13 -0.62587 -0.00034 0.00000 -0.00486 -0.00487 -0.63075 D14 1.39811 -0.00032 0.00000 -0.00607 -0.00607 1.39203 D15 -1.03220 -0.00100 0.00000 -0.01931 -0.01926 -1.05145 D16 1.13772 -0.00056 0.00000 -0.01322 -0.01319 1.12452 D17 -3.12149 -0.00054 0.00000 -0.01443 -0.01439 -3.13588 D18 -1.43462 -0.00075 0.00000 -0.01496 -0.01493 -1.44955 D19 0.73529 -0.00031 0.00000 -0.00887 -0.00886 0.72643 D20 2.75927 -0.00030 0.00000 -0.01008 -0.01006 2.74921 D21 1.05871 -0.00061 0.00000 -0.03311 -0.03344 1.02527 D22 -0.87571 0.00061 0.00000 -0.02250 -0.02245 -0.89816 D23 -3.11327 0.00026 0.00000 -0.00812 -0.00816 -3.12143 D24 -3.13769 -0.00125 0.00000 -0.02851 -0.02881 3.11668 D25 1.21108 -0.00003 0.00000 -0.01790 -0.01783 1.19325 D26 -1.02649 -0.00038 0.00000 -0.00351 -0.00354 -1.03002 D27 -1.07347 -0.00087 0.00000 -0.02780 -0.02806 -1.10154 D28 -3.00789 0.00034 0.00000 -0.01719 -0.01708 -3.02496 D29 1.03773 0.00000 0.00000 -0.00280 -0.00279 1.03495 D30 0.03396 0.00030 0.00000 -0.00978 -0.00982 0.02414 D31 2.10471 -0.00019 0.00000 0.00015 0.00006 2.10477 D32 -2.10581 0.00011 0.00000 0.00113 0.00108 -2.10473 D33 -0.04771 0.00006 0.00000 0.00440 0.00442 -0.04329 D34 -3.00707 -0.00037 0.00000 -0.01502 -0.01492 -3.02200 D35 2.92411 0.00038 0.00000 0.01294 0.01287 2.93698 D36 -0.03526 -0.00006 0.00000 -0.00648 -0.00647 -0.04172 D37 0.55847 -0.00022 0.00000 -0.00114 -0.00113 0.55734 D38 -2.95702 -0.00045 0.00000 0.00521 0.00527 -2.95176 D39 -1.14993 -0.00062 0.00000 -0.00240 -0.00223 -1.15216 D40 -1.26616 -0.00054 0.00000 0.01686 0.01694 -1.24922 D41 -2.76568 0.00024 0.00000 0.01797 0.01794 -2.74774 D42 0.00201 0.00001 0.00000 0.02433 0.02433 0.02635 D43 1.80911 -0.00015 0.00000 0.01672 0.01684 1.82595 D44 1.69287 -0.00008 0.00000 0.03598 0.03601 1.72888 D45 -0.38248 -0.00005 0.00000 -0.00729 -0.00731 -0.38979 D46 -2.53002 -0.00043 0.00000 -0.01140 -0.01138 -2.54140 D47 1.73572 -0.00047 0.00000 -0.01290 -0.01288 1.72284 D48 3.11979 0.00022 0.00000 -0.01471 -0.01473 3.10506 D49 0.97226 -0.00015 0.00000 -0.01882 -0.01880 0.95346 D50 -1.04518 -0.00019 0.00000 -0.02032 -0.02030 -1.06548 D51 1.34696 0.00055 0.00000 0.00149 0.00149 1.34845 D52 -0.80057 0.00017 0.00000 -0.00262 -0.00258 -0.80315 D53 -2.81801 0.00013 0.00000 -0.00413 -0.00409 -2.82210 D54 1.79719 0.00025 0.00000 -0.00983 -0.01000 1.78719 D55 -0.35034 -0.00013 0.00000 -0.01394 -0.01407 -0.36441 D56 -2.36778 -0.00016 0.00000 -0.01544 -0.01557 -2.38336 D57 1.12735 -0.00015 0.00000 -0.01888 -0.01892 1.10843 D58 -0.83266 0.00050 0.00000 -0.01281 -0.01258 -0.84524 D59 -2.92663 -0.00003 0.00000 -0.03477 -0.03471 -2.96134 D60 -0.99315 -0.00004 0.00000 -0.02663 -0.02664 -1.01979 D61 -2.95316 0.00061 0.00000 -0.02056 -0.02030 -2.97346 D62 1.23605 0.00008 0.00000 -0.04251 -0.04243 1.19362 D63 -3.03703 -0.00021 0.00000 -0.01799 -0.01809 -3.05512 D64 1.28614 0.00044 0.00000 -0.01192 -0.01175 1.27440 D65 -0.80783 -0.00009 0.00000 -0.03388 -0.03388 -0.84171 D66 0.25421 -0.00002 0.00000 -0.04035 -0.04042 0.21379 D67 -1.89912 -0.00001 0.00000 -0.03677 -0.03679 -1.93591 D68 2.32884 -0.00017 0.00000 -0.03522 -0.03523 2.29361 D69 -0.23503 0.00017 0.00000 0.01001 0.01000 -0.22503 D70 -2.40993 -0.00007 0.00000 0.00329 0.00330 -2.40663 D71 1.83531 -0.00001 0.00000 0.00491 0.00492 1.84023 D72 1.91319 0.00049 0.00000 0.01188 0.01185 1.92503 D73 -0.26171 0.00025 0.00000 0.00515 0.00515 -0.25656 D74 -2.29966 0.00031 0.00000 0.00677 0.00676 -2.29289 D75 -2.34357 0.00043 0.00000 0.01444 0.01441 -2.32916 D76 1.76471 0.00019 0.00000 0.00772 0.00772 1.77243 D77 -0.27323 0.00025 0.00000 0.00934 0.00933 -0.26390 D78 -1.91745 0.00059 0.00000 -0.05089 -0.05057 -1.96802 D79 1.23553 0.00052 0.00000 -0.07650 -0.07611 1.15942 D80 0.03480 -0.00033 0.00000 -0.05794 -0.05785 -0.02305 D81 -3.09540 -0.00040 0.00000 -0.08355 -0.08339 3.10439 D82 2.75617 -0.00014 0.00000 -0.08573 -0.08610 2.67007 D83 -0.37404 -0.00021 0.00000 -0.11135 -0.11164 -0.48567 D84 -0.14800 0.00036 0.00000 0.02757 0.02745 -0.12055 D85 1.76563 0.00044 0.00000 0.02781 0.02759 1.79322 D86 -1.89272 0.00075 0.00000 0.02847 0.02837 -1.86434 D87 -1.94333 0.00009 0.00000 0.02113 0.02117 -1.92217 D88 -0.02971 0.00017 0.00000 0.02137 0.02131 -0.00840 D89 2.59513 0.00049 0.00000 0.02203 0.02209 2.61722 D90 1.64753 -0.00016 0.00000 0.03795 0.03781 1.68534 D91 -2.72203 -0.00008 0.00000 0.03818 0.03795 -2.68408 D92 -0.09719 0.00023 0.00000 0.03885 0.03873 -0.05845 D93 1.68011 0.00126 0.00000 0.02899 0.02975 1.70986 D94 -1.96517 0.00105 0.00000 0.00023 0.00052 -1.96465 D95 -0.02492 0.00033 0.00000 0.07117 0.07151 0.04659 D96 3.10769 0.00038 0.00000 0.09135 0.09168 -3.08382 D97 0.00658 -0.00027 0.00000 -0.05856 -0.05848 -0.05190 D98 -3.12319 -0.00039 0.00000 -0.07761 -0.07773 3.08227 D99 1.96626 -0.00064 0.00000 0.01550 0.01504 1.98130 D100 0.01526 0.00006 0.00000 0.02226 0.02204 0.03730 D101 -2.65279 -0.00017 0.00000 0.03350 0.03331 -2.61948 D102 -1.19027 -0.00049 0.00000 0.03957 0.03936 -1.15091 D103 -3.14127 0.00022 0.00000 0.04632 0.04636 -3.09491 D104 0.47387 -0.00001 0.00000 0.05756 0.05763 0.53150 D105 1.90035 -0.00075 0.00000 -0.00479 -0.00501 1.89534 D106 -1.81590 -0.00067 0.00000 -0.01196 -0.01231 -1.82821 Item Value Threshold Converged? Maximum Force 0.006050 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.176597 0.001800 NO RMS Displacement 0.021611 0.001200 NO Predicted change in Energy=-5.235233D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295551 1.356770 0.284487 2 6 0 0.889942 0.677112 1.431686 3 6 0 0.962498 -0.717266 1.425096 4 6 0 1.382326 -1.351398 0.265333 5 6 0 2.369578 -0.710649 -0.652281 6 6 0 2.428298 0.802276 -0.506045 7 1 0 1.079385 2.430912 0.168767 8 1 0 0.384585 1.204705 2.254582 9 1 0 0.548563 -1.298475 2.263738 10 1 0 1.279044 -2.444816 0.169595 11 1 0 2.133730 -0.984135 -1.715676 12 1 0 3.385619 -1.141442 -0.432670 13 1 0 2.491044 1.289638 -1.513350 14 1 0 3.373256 1.074770 0.045085 15 6 0 -0.273425 0.642084 -1.038677 16 6 0 -1.420007 1.156848 -0.243858 17 8 0 -2.147475 0.069663 0.277508 18 6 0 -1.486928 -1.116412 -0.093632 19 6 0 -0.317765 -0.777894 -0.952227 20 1 0 0.162323 1.207652 -1.860711 21 8 0 -1.834120 2.267883 0.047001 22 8 0 -1.962354 -2.153460 0.339913 23 1 0 0.030690 -1.473121 -1.717677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393743 0.000000 3 C 2.390301 1.396281 0.000000 4 C 2.709625 2.391167 1.386878 0.000000 5 C 2.511033 2.908286 2.509066 1.492395 0.000000 6 C 1.488462 2.477298 2.861273 2.515431 1.521110 7 H 1.101772 2.169485 3.391615 3.795651 3.494012 8 H 2.175835 1.100408 2.171636 3.389139 4.007322 9 H 3.394960 2.170667 1.101121 2.166007 3.487808 10 H 3.803357 3.389795 2.158915 1.102450 2.207279 11 H 3.191086 3.769965 3.362655 2.150322 1.123044 12 H 3.335230 3.607128 3.082651 2.131776 1.125234 13 H 2.160076 3.407632 3.872801 3.371653 2.181133 14 H 2.110378 2.871871 3.305689 3.146204 2.163656 15 C 2.173298 2.730814 3.073355 2.901021 2.994103 16 C 2.773693 2.893692 3.460353 3.795214 4.244445 17 O 3.675748 3.305604 3.407072 3.805136 4.677303 18 C 3.741897 3.345569 2.909560 2.901154 3.917828 19 C 2.947718 3.042802 2.700817 2.168334 2.704867 20 H 2.430703 3.413324 3.891287 3.543615 3.164199 21 O 3.268236 3.445056 4.316402 4.846895 5.199204 22 O 4.789439 4.164096 3.434389 3.440313 4.672450 23 H 3.690097 3.909002 3.364015 2.402928 2.680826 6 7 8 9 10 6 C 0.000000 7 H 2.219773 0.000000 8 H 3.458290 2.517331 0.000000 9 H 3.951994 4.310337 2.508562 0.000000 10 H 3.510111 4.879814 4.297236 2.496625 0.000000 11 H 2.177439 4.040460 4.859370 4.295032 2.533441 12 H 2.167923 4.294433 4.661752 3.917163 2.549346 13 H 1.120769 2.474835 4.317603 4.973727 4.271697 14 H 1.127361 2.667633 3.718994 4.305067 4.097403 15 C 2.758381 2.547140 3.405155 3.917573 3.660469 16 C 3.873489 2.835571 3.082376 4.023918 4.519713 17 O 4.699827 3.999994 3.407121 3.617393 4.251503 18 C 4.379548 4.386151 3.795294 3.119867 3.079700 19 C 3.199512 3.674928 3.835052 3.371048 2.566498 20 H 2.670972 2.540896 4.121292 4.841584 4.325474 21 O 4.541153 2.920602 3.305512 4.828044 5.649456 22 O 5.360023 5.504356 4.522317 3.276707 3.258920 23 H 3.520512 4.460931 4.803627 4.018751 2.462594 11 12 13 14 15 11 H 0.000000 12 H 1.799466 0.000000 13 H 2.310553 2.806829 0.000000 14 H 2.979227 2.267156 1.803660 0.000000 15 C 2.982835 4.115436 2.878703 3.828843 0.000000 16 C 4.402171 5.330275 4.114070 4.802666 1.487069 17 O 4.838593 5.708437 5.119704 5.616292 2.360524 18 C 3.969596 4.884393 4.860961 5.333096 2.336238 19 C 2.575892 3.757281 3.532557 4.248604 1.423298 20 H 2.951509 4.236411 2.355912 3.736283 1.088799 21 O 5.424618 6.252940 4.700926 5.342312 2.501538 22 O 4.729764 5.497443 5.926404 6.243166 3.545146 23 H 2.159140 3.607880 3.705122 4.557612 2.242235 16 17 18 19 20 16 C 0.000000 17 O 1.408192 0.000000 18 C 2.279201 1.407422 0.000000 19 C 2.336654 2.361872 1.489538 0.000000 20 H 2.262867 3.346964 3.353188 2.235670 0.000000 21 O 1.220855 2.232375 3.404962 3.546061 2.957912 22 O 3.404860 2.231689 1.220435 2.503294 4.544675 23 H 3.345655 3.332468 2.251206 1.091180 2.687811 21 22 23 21 O 0.000000 22 O 4.432890 0.000000 23 H 4.537259 2.944276 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 -1.269631 -1.318151 0.376530 2 6 0 -0.815768 -0.582793 1.470044 3 6 0 -0.878845 0.809906 1.392502 4 6 0 -1.338280 1.385935 0.217538 5 6 0 -2.364302 0.706698 -0.626948 6 6 0 -2.427888 -0.795864 -0.398826 7 1 0 -1.065505 -2.398781 0.309665 8 1 0 -0.283005 -1.070905 2.299989 9 1 0 -0.429138 1.430664 2.183002 10 1 0 -1.231146 2.471841 0.060299 11 1 0 -2.167374 0.921794 -1.711467 12 1 0 -3.368194 1.157510 -0.392169 13 1 0 -2.532466 -1.334915 -1.375868 14 1 0 -3.352961 -1.030549 0.201262 15 6 0 0.252552 -0.688061 -1.040923 16 6 0 1.425073 -1.170575 -0.263911 17 8 0 2.179462 -0.064040 0.171385 18 6 0 1.513460 1.106749 -0.236701 19 6 0 0.310017 0.734044 -1.031393 20 1 0 -0.218209 -1.292132 -1.814851 21 8 0 1.842279 -2.268446 0.069412 22 8 0 2.012293 2.160857 0.123138 23 1 0 -0.062605 1.391168 -1.818804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582984 0.8586819 0.6527292 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7044663037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006550 0.000670 0.003420 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500974287719E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001825341 0.000683492 0.000078655 2 6 -0.000475723 0.002478225 -0.000155981 3 6 -0.001116748 0.000652670 0.005066734 4 6 0.001192110 -0.004221335 -0.006532691 5 6 -0.000034893 -0.000738164 0.000547225 6 6 0.001514862 0.000300756 -0.000194281 7 1 0.000700337 0.000270777 0.000321218 8 1 -0.000110877 0.000133599 -0.000119033 9 1 -0.000465710 0.000040244 -0.000129028 10 1 0.000078042 -0.000340271 0.000051510 11 1 0.000758151 -0.000171892 -0.000157808 12 1 -0.000143492 -0.000048155 0.000557730 13 1 -0.000975443 -0.000327787 -0.000308759 14 1 0.000389609 0.000667818 -0.000810676 15 6 -0.001467691 -0.017034015 0.004209408 16 6 0.000685320 0.000801297 -0.001322129 17 8 0.000707522 0.000212514 0.001769083 18 6 0.001754859 -0.000793474 -0.000316290 19 6 -0.000739391 0.016533844 -0.000335111 20 1 0.000743509 0.002046280 -0.000441457 21 8 -0.000694042 0.000565592 -0.000903729 22 8 -0.000770387 -0.000663614 -0.000867764 23 1 0.000295418 -0.001048399 -0.000006828 ------------------------------------------------------------------- Cartesian Forces: Max 0.017034015 RMS 0.003210264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010317106 RMS 0.001062614 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 --- -0.04121 0.00025 0.00552 0.00867 0.01170 Eigenvalues --- 0.01214 0.01479 0.01584 0.01600 0.01802 Eigenvalues --- 0.02028 0.02165 0.02258 0.02869 0.03122 Eigenvalues --- 0.03150 0.03317 0.03338 0.03487 0.03518 Eigenvalues --- 0.03632 0.03796 0.04546 0.04674 0.05220 Eigenvalues --- 0.05681 0.06373 0.06834 0.07045 0.07080 Eigenvalues --- 0.09146 0.09649 0.10307 0.10473 0.10551 Eigenvalues --- 0.13231 0.14562 0.16210 0.16920 0.22259 Eigenvalues --- 0.24863 0.25473 0.30181 0.30466 0.32147 Eigenvalues --- 0.32228 0.32749 0.33689 0.33929 0.34421 Eigenvalues --- 0.35581 0.35869 0.37513 0.37636 0.39243 Eigenvalues --- 0.39690 0.40721 0.41008 0.50550 0.56797 Eigenvalues --- 0.68077 1.18467 1.192981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D91 1 0.43933 0.42356 0.21559 0.19903 -0.16956 D89 D45 D83 D82 D90 1 0.16485 0.14794 0.13568 0.13559 -0.13291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05327 -0.08627 -0.00009 -0.04121 2 R2 0.01710 -0.01848 -0.00012 0.00025 3 R3 0.00618 -0.00703 -0.00049 0.00552 4 R4 -0.22823 0.43933 -0.00001 0.00867 5 R5 0.11298 0.21559 -0.00007 0.01170 6 R6 -0.03147 0.05950 0.00000 0.01214 7 R7 -0.00238 0.00327 0.00087 0.01479 8 R8 0.05401 -0.09057 -0.00004 0.01584 9 R9 -0.00246 0.00389 0.00012 0.01600 10 R10 0.02110 -0.01619 -0.00137 0.01802 11 R11 0.00611 -0.00766 0.00014 0.02028 12 R12 -0.22620 0.42356 0.00023 0.02165 13 R13 0.10065 0.19903 0.00004 0.02258 14 R14 0.00187 0.00199 0.00013 0.02869 15 R15 -0.00202 -0.00089 0.00021 0.03122 16 R16 -0.00225 0.00286 -0.00017 0.03150 17 R17 -0.00173 -0.00141 0.00013 0.03317 18 R18 -0.00251 0.00366 -0.00046 0.03338 19 R19 0.00534 -0.00886 0.00021 0.03487 20 R20 0.06139 -0.09038 -0.00023 0.03518 21 R21 0.01905 -0.01880 0.00002 0.03632 22 R22 -0.00207 0.00393 -0.00040 0.03796 23 R23 0.00071 -0.00064 0.00048 0.04546 24 R24 -0.00169 0.00105 -0.00213 0.04674 25 R25 0.00532 -0.00616 -0.00007 0.05220 26 R26 0.00075 -0.00069 -0.00165 0.05681 27 R27 0.01384 -0.01962 -0.00034 0.06373 28 A1 -0.04703 0.02136 -0.00019 0.06834 29 A2 -0.01006 0.02336 0.00011 0.07045 30 A3 0.13540 -0.03959 0.00021 0.07080 31 A4 0.12759 -0.06798 0.00187 0.09146 32 A5 -0.00555 0.01000 0.00060 0.09649 33 A6 0.01871 -0.04906 0.00042 0.10307 34 A7 0.02369 -0.04330 -0.00074 0.10473 35 A8 0.00219 -0.04980 -0.00001 0.10551 36 A9 0.00270 -0.02229 -0.00040 0.13231 37 A10 -0.02108 0.01572 0.00001 0.14562 38 A11 -0.00485 0.01447 -0.00032 0.16210 39 A12 0.02741 -0.02965 0.00228 0.16920 40 A13 -0.02146 0.02332 -0.00694 0.22259 41 A14 0.02726 -0.03192 -0.00078 0.24863 42 A15 -0.00422 0.00980 0.00360 0.25473 43 A16 -0.03928 0.02289 0.00149 0.30181 44 A17 -0.01278 0.01714 0.00109 0.30466 45 A18 0.13103 -0.03827 -0.00002 0.32147 46 A19 0.13109 -0.06765 0.00053 0.32228 47 A20 -0.00424 0.00994 0.00008 0.32749 48 A21 0.00553 -0.05995 -0.00662 0.33689 49 A22 -0.01230 -0.03924 -0.00297 0.33929 50 A23 0.01783 -0.04302 -0.00281 0.34421 51 A24 0.03590 -0.02801 -0.00216 0.35581 52 A25 -0.01570 0.00894 0.00019 0.35869 53 A26 0.00255 0.01156 -0.00067 0.37513 54 A27 0.00237 -0.01216 0.00208 0.37636 55 A28 0.00382 0.00645 0.00284 0.39243 56 A29 0.00358 -0.01526 0.00447 0.39690 57 A30 0.00463 -0.00068 -0.00139 0.40721 58 A31 -0.02045 0.01611 0.00068 0.41008 59 A32 0.00327 0.00875 0.00247 0.50550 60 A33 0.00487 -0.01927 -0.00458 0.56797 61 A34 0.00473 0.00625 -0.00041 0.68077 62 A35 0.00562 -0.01733 0.00002 1.18467 63 A36 0.00342 0.00312 0.00036 1.19298 64 A37 0.01174 -0.06006 0.000001000.00000 65 A38 -0.01910 -0.00974 0.000001000.00000 66 A39 0.16770 -0.09175 0.000001000.00000 67 A40 -0.00992 0.01567 0.000001000.00000 68 A41 -0.01735 0.02956 0.000001000.00000 69 A42 -0.05622 0.03443 0.000001000.00000 70 A43 0.00624 -0.01112 0.000001000.00000 71 A44 -0.00427 0.00927 0.000001000.00000 72 A45 -0.00190 0.00185 0.000001000.00000 73 A46 0.00767 -0.01096 0.000001000.00000 74 A47 0.00666 -0.01098 0.000001000.00000 75 A48 -0.00216 0.00366 0.000001000.00000 76 A49 -0.00445 0.00721 0.000001000.00000 77 A50 0.01949 -0.01793 0.000001000.00000 78 A51 -0.01869 -0.03135 0.000001000.00000 79 A52 0.15925 -0.09134 0.000001000.00000 80 A53 -0.01068 0.01467 0.000001000.00000 81 A54 -0.06624 0.02774 0.000001000.00000 82 A55 -0.01443 0.03429 0.000001000.00000 83 A56 -0.16002 0.11984 0.000001000.00000 84 A57 -0.15340 0.11968 0.000001000.00000 85 D1 -0.15631 0.10606 0.000001000.00000 86 D2 -0.16916 0.10508 0.000001000.00000 87 D3 0.01732 -0.04661 0.000001000.00000 88 D4 0.00446 -0.04759 0.000001000.00000 89 D5 -0.06752 0.03124 0.000001000.00000 90 D6 -0.08037 0.03026 0.000001000.00000 91 D7 -0.07440 0.01706 0.000001000.00000 92 D8 -0.08726 0.01607 0.000001000.00000 93 D9 0.14275 -0.07265 0.000001000.00000 94 D10 0.13602 -0.04524 0.000001000.00000 95 D11 0.14459 -0.04799 0.000001000.00000 96 D12 -0.02609 0.07823 0.000001000.00000 97 D13 -0.03282 0.10564 0.000001000.00000 98 D14 -0.02425 0.10289 0.000001000.00000 99 D15 -0.01458 -0.00320 0.000001000.00000 100 D16 -0.02130 0.02421 0.000001000.00000 101 D17 -0.01274 0.02146 0.000001000.00000 102 D18 -0.00842 0.02598 0.000001000.00000 103 D19 -0.01515 0.05339 0.000001000.00000 104 D20 -0.00658 0.05064 0.000001000.00000 105 D21 0.00446 0.01578 0.000001000.00000 106 D22 0.01528 0.02499 0.000001000.00000 107 D23 0.01130 0.02829 0.000001000.00000 108 D24 -0.01342 0.01961 0.000001000.00000 109 D25 -0.00260 0.02881 0.000001000.00000 110 D26 -0.00659 0.03211 0.000001000.00000 111 D27 -0.01520 0.01163 0.000001000.00000 112 D28 -0.00438 0.02084 0.000001000.00000 113 D29 -0.00836 0.02413 0.000001000.00000 114 D30 0.01519 0.03289 0.000001000.00000 115 D31 0.00214 0.01386 0.000001000.00000 116 D32 -0.00940 0.03872 0.000001000.00000 117 D33 0.00385 -0.00943 0.000001000.00000 118 D34 -0.00656 -0.01870 0.000001000.00000 119 D35 0.01353 -0.00421 0.000001000.00000 120 D36 0.00312 -0.01347 0.000001000.00000 121 D37 0.16512 -0.12313 0.000001000.00000 122 D38 -0.01435 0.03747 0.000001000.00000 123 D39 0.08413 -0.03256 0.000001000.00000 124 D40 0.11242 -0.03321 0.000001000.00000 125 D41 0.17860 -0.11786 0.000001000.00000 126 D42 -0.00088 0.04274 0.000001000.00000 127 D43 0.09761 -0.02730 0.000001000.00000 128 D44 0.12590 -0.02794 0.000001000.00000 129 D45 -0.16528 0.14794 0.000001000.00000 130 D46 -0.16098 0.12455 0.000001000.00000 131 D47 -0.16919 0.12592 0.000001000.00000 132 D48 0.00857 -0.00774 0.000001000.00000 133 D49 0.01287 -0.03113 0.000001000.00000 134 D50 0.00466 -0.02976 0.000001000.00000 135 D51 -0.01355 0.06906 0.000001000.00000 136 D52 -0.00924 0.04566 0.000001000.00000 137 D53 -0.01745 0.04703 0.000001000.00000 138 D54 -0.02677 0.04721 0.000001000.00000 139 D55 -0.02247 0.02382 0.000001000.00000 140 D56 -0.03068 0.02519 0.000001000.00000 141 D57 -0.05354 0.02404 0.000001000.00000 142 D58 -0.04145 0.02712 0.000001000.00000 143 D59 -0.06631 0.01932 0.000001000.00000 144 D60 -0.03297 0.01631 0.000001000.00000 145 D61 -0.02089 0.01940 0.000001000.00000 146 D62 -0.04575 0.01159 0.000001000.00000 147 D63 -0.03215 0.02341 0.000001000.00000 148 D64 -0.02007 0.02649 0.000001000.00000 149 D65 -0.04493 0.01869 0.000001000.00000 150 D66 -0.06378 0.01445 0.000001000.00000 151 D67 -0.04460 0.03315 0.000001000.00000 152 D68 -0.03542 0.00639 0.000001000.00000 153 D69 0.01414 -0.04971 0.000001000.00000 154 D70 0.02151 -0.07828 0.000001000.00000 155 D71 0.01143 -0.07543 0.000001000.00000 156 D72 0.00911 -0.02346 0.000001000.00000 157 D73 0.01648 -0.05203 0.000001000.00000 158 D74 0.00639 -0.04918 0.000001000.00000 159 D75 0.01891 -0.02943 0.000001000.00000 160 D76 0.02628 -0.05799 0.000001000.00000 161 D77 0.01619 -0.05514 0.000001000.00000 162 D78 0.01716 -0.00735 0.000001000.00000 163 D79 0.02335 -0.00726 0.000001000.00000 164 D80 -0.00142 -0.03621 0.000001000.00000 165 D81 0.00477 -0.03612 0.000001000.00000 166 D82 -0.18750 0.13559 0.000001000.00000 167 D83 -0.18131 0.13568 0.000001000.00000 168 D84 0.02001 -0.02098 0.000001000.00000 169 D85 0.00285 -0.05764 0.000001000.00000 170 D86 -0.17455 0.10011 0.000001000.00000 171 D87 0.01831 0.04376 0.000001000.00000 172 D88 0.00116 0.00711 0.000001000.00000 173 D89 -0.17624 0.16485 0.000001000.00000 174 D90 0.19831 -0.13291 0.000001000.00000 175 D91 0.18115 -0.16956 0.000001000.00000 176 D92 0.00375 -0.01182 0.000001000.00000 177 D93 0.11885 -0.12680 0.000001000.00000 178 D94 -0.08762 0.07227 0.000001000.00000 179 D95 0.00147 0.05102 0.000001000.00000 180 D96 -0.00339 0.05085 0.000001000.00000 181 D97 -0.00089 -0.04629 0.000001000.00000 182 D98 0.00486 -0.05886 0.000001000.00000 183 D99 0.00939 -0.00325 0.000001000.00000 184 D100 -0.00048 0.02413 0.000001000.00000 185 D101 0.18479 -0.12213 0.000001000.00000 186 D102 0.00210 0.01269 0.000001000.00000 187 D103 -0.00778 0.04007 0.000001000.00000 188 D104 0.17750 -0.10619 0.000001000.00000 189 D105 0.12936 -0.08484 0.000001000.00000 190 D106 -0.07290 0.08764 0.000001000.00000 RFO step: Lambda0=2.043337236D-07 Lambda=-1.05699039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332572 RMS(Int)= 0.00014677 Iteration 2 RMS(Cart)= 0.00015204 RMS(Int)= 0.00004683 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63379 -0.00022 0.00000 -0.00057 -0.00059 2.63320 R2 2.81278 0.00134 0.00000 0.00378 0.00377 2.81656 R3 2.08205 0.00009 0.00000 -0.00070 -0.00070 2.08135 R4 4.10694 0.00023 0.00000 0.00032 0.00034 4.10728 R5 4.59336 -0.00016 0.00000 -0.01167 -0.01171 4.58165 R6 2.63859 0.00145 0.00000 0.00111 0.00111 2.63969 R7 2.07947 0.00003 0.00000 0.00036 0.00036 2.07983 R8 2.62082 0.00518 0.00000 0.01377 0.01379 2.63461 R9 2.08082 0.00006 0.00000 -0.00027 -0.00027 2.08054 R10 2.82022 -0.00068 0.00000 -0.00186 -0.00184 2.81837 R11 2.08333 0.00033 0.00000 -0.00165 -0.00165 2.08168 R12 4.09756 0.00018 0.00000 0.01394 0.01392 4.11148 R13 4.54088 -0.00037 0.00000 -0.00665 -0.00669 4.53419 R14 2.87448 0.00010 0.00000 0.00390 0.00392 2.87840 R15 2.12225 0.00003 0.00000 0.00079 0.00079 2.12304 R16 2.12638 0.00000 0.00000 0.00012 0.00012 2.12650 R17 2.11795 0.00008 0.00000 0.00022 0.00022 2.11817 R18 2.13040 0.00009 0.00000 -0.00029 -0.00029 2.13011 R19 2.81015 -0.00042 0.00000 0.00103 0.00105 2.81121 R20 2.68964 -0.01032 0.00000 -0.04108 -0.04110 2.64854 R21 2.05753 0.00194 0.00000 0.01036 0.01041 2.06794 R22 2.66110 -0.00056 0.00000 0.00301 0.00304 2.66413 R23 2.30708 0.00053 0.00000 -0.00019 -0.00019 2.30689 R24 2.65964 -0.00028 0.00000 0.00436 0.00435 2.66399 R25 2.81482 -0.00059 0.00000 -0.00022 -0.00025 2.81457 R26 2.30629 0.00056 0.00000 -0.00003 -0.00003 2.30625 R27 2.06203 0.00153 0.00000 0.00618 0.00625 2.06829 A1 2.06800 0.00113 0.00000 0.00179 0.00177 2.06977 A2 2.09992 -0.00049 0.00000 0.00384 0.00380 2.10371 A3 1.70184 -0.00063 0.00000 -0.01092 -0.01082 1.69102 A4 2.16619 -0.00014 0.00000 -0.00686 -0.00691 2.15927 A5 2.04509 -0.00060 0.00000 -0.00170 -0.00169 2.04341 A6 1.67453 -0.00028 0.00000 -0.00124 -0.00138 1.67315 A7 1.43359 -0.00062 0.00000 0.00665 0.00667 1.44026 A8 1.68607 0.00081 0.00000 0.00233 0.00237 1.68844 A9 1.44612 0.00041 0.00000 -0.01011 -0.01008 1.43604 A10 2.05780 -0.00026 0.00000 0.00253 0.00251 2.06030 A11 2.11224 -0.00006 0.00000 -0.00186 -0.00186 2.11038 A12 2.10156 0.00026 0.00000 -0.00190 -0.00191 2.09965 A13 2.06723 -0.00135 0.00000 0.00311 0.00311 2.07034 A14 2.09900 0.00053 0.00000 -0.00163 -0.00165 2.09735 A15 2.10523 0.00073 0.00000 -0.00264 -0.00266 2.10257 A16 2.11544 0.00035 0.00000 -0.00541 -0.00546 2.10998 A17 2.09180 0.00006 0.00000 0.00398 0.00395 2.09575 A18 1.68231 -0.00099 0.00000 -0.00620 -0.00629 1.67603 A19 2.14479 -0.00059 0.00000 -0.00233 -0.00251 2.14228 A20 2.02017 -0.00033 0.00000 0.00596 0.00596 2.02613 A21 1.63069 0.00005 0.00000 -0.00839 -0.00842 1.62227 A22 1.45699 -0.00014 0.00000 -0.01282 -0.01286 1.44413 A23 1.71137 0.00076 0.00000 0.00178 0.00182 1.71319 A24 1.39529 0.00040 0.00000 0.00546 0.00557 1.40086 A25 1.97519 0.00023 0.00000 0.00557 0.00558 1.98077 A26 1.91636 -0.00007 0.00000 -0.00019 -0.00018 1.91618 A27 1.88910 -0.00005 0.00000 0.00008 0.00006 1.88915 A28 1.91915 -0.00061 0.00000 -0.00478 -0.00480 1.91435 A29 1.90410 0.00052 0.00000 0.00139 0.00140 1.90550 A30 1.85584 -0.00002 0.00000 -0.00247 -0.00247 1.85337 A31 1.97382 -0.00030 0.00000 0.00158 0.00154 1.97536 A32 1.93687 0.00015 0.00000 -0.00296 -0.00295 1.93392 A33 1.86315 -0.00001 0.00000 0.00099 0.00100 1.86415 A34 1.92651 -0.00058 0.00000 -0.00081 -0.00082 1.92570 A35 1.89628 0.00087 0.00000 0.00139 0.00141 1.89769 A36 1.86225 -0.00007 0.00000 -0.00009 -0.00010 1.86215 A37 1.68846 -0.00063 0.00000 0.00343 0.00336 1.69181 A38 1.88977 0.00154 0.00000 0.01015 0.01003 1.89980 A39 1.57071 -0.00067 0.00000 -0.00902 -0.00902 1.56169 A40 1.86384 0.00150 0.00000 0.00947 0.00943 1.87327 A41 2.13211 -0.00103 0.00000 -0.01760 -0.01761 2.11450 A42 2.18530 -0.00064 0.00000 0.00540 0.00545 2.19075 A43 1.90599 -0.00039 0.00000 -0.00687 -0.00688 1.89911 A44 2.35166 -0.00002 0.00000 0.00329 0.00329 2.35495 A45 2.02546 0.00041 0.00000 0.00362 0.00362 2.02908 A46 1.88655 -0.00199 0.00000 -0.00325 -0.00330 1.88325 A47 1.90590 -0.00010 0.00000 -0.00440 -0.00449 1.90140 A48 2.02594 0.00028 0.00000 0.00229 0.00232 2.02826 A49 2.35131 -0.00018 0.00000 0.00217 0.00221 2.35352 A50 1.84788 0.00107 0.00000 0.00643 0.00638 1.85426 A51 1.80456 -0.00055 0.00000 -0.00702 -0.00709 1.79747 A52 1.54580 -0.00064 0.00000 -0.01169 -0.01165 1.53415 A53 1.86105 0.00102 0.00000 0.00605 0.00608 1.86713 A54 2.19332 -0.00017 0.00000 0.00698 0.00699 2.20031 A55 2.10622 -0.00085 0.00000 -0.00672 -0.00685 2.09937 A56 1.10642 0.00018 0.00000 0.00523 0.00521 1.11164 A57 1.12459 0.00023 0.00000 0.00956 0.00954 1.13412 D1 -0.60858 -0.00027 0.00000 0.00704 0.00705 -0.60153 D2 2.69537 0.00014 0.00000 0.01574 0.01577 2.71114 D3 2.93760 -0.00025 0.00000 -0.00336 -0.00340 2.93420 D4 -0.04164 0.00016 0.00000 0.00534 0.00532 -0.03632 D5 1.15374 -0.00069 0.00000 -0.00028 -0.00039 1.15335 D6 -1.82550 -0.00028 0.00000 0.00841 0.00833 -1.81716 D7 1.14283 -0.00033 0.00000 0.01303 0.01298 1.15581 D8 -1.83640 0.00008 0.00000 0.02172 0.02170 -1.81471 D9 0.72680 0.00056 0.00000 -0.01287 -0.01285 0.71395 D10 2.90278 -0.00032 0.00000 -0.01507 -0.01507 2.88770 D11 -1.35763 -0.00033 0.00000 -0.01616 -0.01616 -1.37379 D12 -2.80672 0.00055 0.00000 -0.00155 -0.00152 -2.80824 D13 -0.63075 -0.00033 0.00000 -0.00374 -0.00375 -0.63449 D14 1.39203 -0.00035 0.00000 -0.00483 -0.00483 1.38720 D15 -1.05145 0.00121 0.00000 0.00010 0.00011 -1.05135 D16 1.12452 0.00033 0.00000 -0.00210 -0.00212 1.12240 D17 -3.13588 0.00031 0.00000 -0.00318 -0.00321 -3.13909 D18 -1.44955 0.00083 0.00000 -0.00907 -0.00900 -1.45855 D19 0.72643 -0.00005 0.00000 -0.01127 -0.01123 0.71520 D20 2.74921 -0.00006 0.00000 -0.01235 -0.01231 2.73690 D21 1.02527 0.00050 0.00000 -0.00588 -0.00590 1.01937 D22 -0.89816 -0.00126 0.00000 -0.02000 -0.02004 -0.91820 D23 -3.12143 -0.00068 0.00000 -0.02466 -0.02469 3.13706 D24 3.11668 0.00147 0.00000 -0.00644 -0.00643 3.11025 D25 1.19325 -0.00029 0.00000 -0.02056 -0.02058 1.17268 D26 -1.03002 0.00029 0.00000 -0.02523 -0.02523 -1.05525 D27 -1.10154 0.00095 0.00000 -0.00799 -0.00799 -1.10953 D28 -3.02496 -0.00081 0.00000 -0.02211 -0.02213 -3.04710 D29 1.03495 -0.00023 0.00000 -0.02677 -0.02679 1.00816 D30 0.02414 -0.00082 0.00000 -0.02961 -0.02955 -0.00541 D31 2.10477 0.00010 0.00000 -0.02428 -0.02428 2.08048 D32 -2.10473 -0.00047 0.00000 -0.02520 -0.02524 -2.12997 D33 -0.04329 0.00010 0.00000 0.00265 0.00262 -0.04067 D34 -3.02200 0.00061 0.00000 0.01089 0.01091 -3.01108 D35 2.93698 -0.00034 0.00000 -0.00598 -0.00605 2.93094 D36 -0.04172 0.00017 0.00000 0.00226 0.00225 -0.03947 D37 0.55734 0.00023 0.00000 -0.00821 -0.00816 0.54918 D38 -2.95176 0.00042 0.00000 0.00743 0.00750 -2.94426 D39 -1.15216 0.00072 0.00000 0.00671 0.00674 -1.14541 D40 -1.24922 0.00061 0.00000 0.01623 0.01630 -1.23292 D41 -2.74774 -0.00031 0.00000 -0.01638 -0.01638 -2.76412 D42 0.02635 -0.00011 0.00000 -0.00074 -0.00072 0.02562 D43 1.82595 0.00018 0.00000 -0.00146 -0.00148 1.82447 D44 1.72888 0.00008 0.00000 0.00806 0.00808 1.73696 D45 -0.38979 -0.00042 0.00000 0.00219 0.00217 -0.38762 D46 -2.54140 0.00026 0.00000 0.00458 0.00458 -2.53682 D47 1.72284 0.00035 0.00000 0.00758 0.00759 1.73043 D48 3.10506 -0.00068 0.00000 -0.01257 -0.01261 3.09246 D49 0.95346 0.00000 0.00000 -0.01018 -0.01020 0.94326 D50 -1.06548 0.00010 0.00000 -0.00718 -0.00719 -1.07268 D51 1.34845 -0.00150 0.00000 -0.01125 -0.01128 1.33717 D52 -0.80315 -0.00082 0.00000 -0.00886 -0.00887 -0.81203 D53 -2.82210 -0.00073 0.00000 -0.00586 -0.00587 -2.82796 D54 1.78719 -0.00113 0.00000 -0.01056 -0.01060 1.77659 D55 -0.36441 -0.00045 0.00000 -0.00817 -0.00819 -0.37260 D56 -2.38336 -0.00036 0.00000 -0.00517 -0.00518 -2.38854 D57 1.10843 0.00032 0.00000 -0.02291 -0.02286 1.08556 D58 -0.84524 -0.00099 0.00000 -0.02915 -0.02906 -0.87430 D59 -2.96134 0.00012 0.00000 -0.01831 -0.01828 -2.97962 D60 -1.01979 0.00010 0.00000 -0.01512 -0.01513 -1.03492 D61 -2.97346 -0.00121 0.00000 -0.02136 -0.02133 -2.99479 D62 1.19362 -0.00010 0.00000 -0.01052 -0.01054 1.18308 D63 -3.05512 0.00031 0.00000 -0.01986 -0.01986 -3.07498 D64 1.27440 -0.00099 0.00000 -0.02611 -0.02606 1.24834 D65 -0.84171 0.00012 0.00000 -0.01526 -0.01528 -0.85698 D66 0.21379 0.00009 0.00000 -0.02199 -0.02194 0.19184 D67 -1.93591 -0.00007 0.00000 -0.00575 -0.00575 -1.94166 D68 2.29361 0.00032 0.00000 -0.01407 -0.01404 2.27958 D69 -0.22503 0.00043 0.00000 0.00909 0.00908 -0.21595 D70 -2.40663 0.00091 0.00000 0.01245 0.01247 -2.39416 D71 1.84023 0.00082 0.00000 0.01221 0.01222 1.85245 D72 1.92503 0.00005 0.00000 0.00924 0.00922 1.93425 D73 -0.25656 0.00052 0.00000 0.01261 0.01261 -0.24396 D74 -2.29289 0.00043 0.00000 0.01236 0.01236 -2.28053 D75 -2.32916 -0.00002 0.00000 0.00437 0.00434 -2.32482 D76 1.77243 0.00045 0.00000 0.00773 0.00773 1.78016 D77 -0.26390 0.00036 0.00000 0.00749 0.00748 -0.25642 D78 -1.96802 -0.00091 0.00000 -0.00975 -0.00967 -1.97769 D79 1.15942 -0.00075 0.00000 -0.00656 -0.00652 1.15290 D80 -0.02305 0.00087 0.00000 0.00474 0.00477 -0.01828 D81 3.10439 0.00104 0.00000 0.00793 0.00792 3.11231 D82 2.67007 0.00046 0.00000 0.00172 0.00179 2.67186 D83 -0.48567 0.00063 0.00000 0.00492 0.00494 -0.48074 D84 -0.12055 -0.00016 0.00000 0.02076 0.02086 -0.09969 D85 1.79322 0.00010 0.00000 0.01806 0.01811 1.81133 D86 -1.86434 -0.00009 0.00000 0.02805 0.02813 -1.83621 D87 -1.92217 -0.00066 0.00000 0.00910 0.00914 -1.91303 D88 -0.00840 -0.00041 0.00000 0.00639 0.00639 -0.00201 D89 2.61722 -0.00060 0.00000 0.01638 0.01641 2.63364 D90 1.68534 -0.00014 0.00000 0.01973 0.01979 1.70513 D91 -2.68408 0.00012 0.00000 0.01702 0.01704 -2.66704 D92 -0.05845 -0.00007 0.00000 0.02701 0.02706 -0.03139 D93 1.70986 -0.00126 0.00000 -0.00321 -0.00308 1.70678 D94 -1.96465 -0.00123 0.00000 -0.00747 -0.00731 -1.97196 D95 0.04659 -0.00107 0.00000 -0.01480 -0.01478 0.03181 D96 -3.08382 -0.00119 0.00000 -0.01734 -0.01728 -3.10110 D97 -0.05190 0.00081 0.00000 0.01887 0.01880 -0.03310 D98 3.08227 0.00127 0.00000 0.02616 0.02609 3.10835 D99 1.98130 0.00117 0.00000 -0.00913 -0.00923 1.97206 D100 0.03730 -0.00018 0.00000 -0.01561 -0.01561 0.02169 D101 -2.61948 -0.00021 0.00000 -0.02962 -0.02957 -2.64905 D102 -1.15091 0.00059 0.00000 -0.01834 -0.01845 -1.16936 D103 -3.09491 -0.00076 0.00000 -0.02482 -0.02482 -3.11973 D104 0.53150 -0.00079 0.00000 -0.03883 -0.03879 0.49271 D105 1.89534 0.00083 0.00000 0.00079 0.00069 1.89604 D106 -1.82821 0.00114 0.00000 0.01619 0.01606 -1.81215 Item Value Threshold Converged? Maximum Force 0.010317 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.090960 0.001800 NO RMS Displacement 0.013316 0.001200 NO Predicted change in Energy=-5.435482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303045 1.362704 0.281834 2 6 0 0.893222 0.688188 1.430191 3 6 0 0.959115 -0.707122 1.431100 4 6 0 1.382442 -1.356474 0.272284 5 6 0 2.369279 -0.718389 -0.646046 6 6 0 2.430090 0.797771 -0.513205 7 1 0 1.090407 2.436213 0.157516 8 1 0 0.381514 1.220471 2.246366 9 1 0 0.531504 -1.280692 2.267948 10 1 0 1.268592 -2.448102 0.178186 11 1 0 2.134424 -0.996004 -1.709033 12 1 0 3.385098 -1.149753 -0.426206 13 1 0 2.481893 1.275720 -1.525762 14 1 0 3.380468 1.076101 0.025225 15 6 0 -0.275585 0.637056 -1.024068 16 6 0 -1.420218 1.150954 -0.224846 17 8 0 -2.141792 0.055684 0.292110 18 6 0 -1.482968 -1.124790 -0.107585 19 6 0 -0.312985 -0.762289 -0.954969 20 1 0 0.149006 1.221929 -1.845747 21 8 0 -1.837323 2.259839 0.069488 22 8 0 -1.964705 -2.172576 0.291779 23 1 0 0.049837 -1.455192 -1.720576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393431 0.000000 3 C 2.392338 1.396866 0.000000 4 C 2.720354 2.400152 1.394173 0.000000 5 C 2.515704 2.909977 2.510623 1.491419 0.000000 6 C 1.490458 2.480072 2.865100 2.520979 1.523183 7 H 1.101404 2.171215 3.394084 3.805644 3.497533 8 H 2.174589 1.100596 2.171151 3.396984 4.009543 9 H 3.395213 2.170062 1.100975 2.170832 3.490696 10 H 3.812372 3.397755 2.167160 1.101575 2.209701 11 H 3.196599 3.772508 3.365300 2.149660 1.123462 12 H 3.338968 3.610219 3.087216 2.131022 1.125297 13 H 2.159780 3.406865 3.872151 3.371974 2.182442 14 H 2.112741 2.882845 3.319536 3.157620 2.166403 15 C 2.173480 2.718844 3.059273 2.898921 2.995903 16 C 2.778079 2.881892 3.443229 3.793314 4.246426 17 O 3.684469 3.302515 3.390398 3.796684 4.672161 18 C 3.755148 3.361238 2.916464 2.899750 3.910870 19 C 2.942249 3.041021 2.704553 2.175702 2.700352 20 H 2.424505 3.401545 3.887833 3.557469 3.183352 21 O 3.272897 3.431833 4.298478 4.846208 5.203588 22 O 4.814197 4.200917 3.463283 3.445257 4.666647 23 H 3.677052 3.902910 3.364440 2.399390 2.660320 6 7 8 9 10 6 C 0.000000 7 H 2.220159 0.000000 8 H 3.462741 2.518701 0.000000 9 H 3.957202 4.310647 2.505749 0.000000 10 H 3.516077 4.887608 4.303801 2.504645 0.000000 11 H 2.176018 4.044019 4.861136 4.297299 2.533743 12 H 2.170821 4.297149 4.667132 3.926653 2.555504 13 H 1.120888 2.473136 4.317823 4.973077 4.271111 14 H 1.127206 2.666792 3.734707 4.324451 4.111378 15 C 2.758167 2.549321 3.386428 3.894422 3.653505 16 C 3.877210 2.846283 3.059078 3.992010 4.510581 17 O 4.701206 4.016485 3.397487 3.582785 4.232333 18 C 4.378674 4.401509 3.810200 3.118582 3.066578 19 C 3.186441 3.665726 3.829127 3.371808 2.574372 20 H 2.675616 2.524636 4.098714 4.830311 4.338077 21 O 4.548405 2.934359 3.277548 4.793738 5.641208 22 O 5.365183 5.531064 4.564857 3.306321 3.247002 23 H 3.492734 4.444440 4.796437 4.021290 2.465062 11 12 13 14 15 11 H 0.000000 12 H 1.798185 0.000000 13 H 2.305440 2.812068 0.000000 14 H 2.975549 2.271176 1.803564 0.000000 15 C 2.990686 4.117126 2.874590 3.828903 0.000000 16 C 4.409957 5.331497 4.115145 4.807777 1.487626 17 O 4.837009 5.702243 5.115820 5.622085 2.356491 18 C 3.958124 4.878545 4.847040 5.339903 2.324181 19 C 2.571585 3.755734 3.505799 4.240525 1.401550 20 H 2.979900 4.255851 2.355344 3.736864 1.094308 21 O 5.434927 6.256573 4.708390 5.350564 2.503660 22 O 4.710672 5.493820 5.913242 6.260657 3.532508 23 H 2.134594 3.590634 3.662066 4.533030 2.229019 16 17 18 19 20 16 C 0.000000 17 O 1.409798 0.000000 18 C 2.279627 1.409725 0.000000 19 C 2.327991 2.359835 1.489404 0.000000 20 H 2.257171 3.343399 3.345391 2.223521 0.000000 21 O 1.220752 2.236193 3.407732 3.536435 2.948031 22 O 3.407231 2.235286 1.220417 2.504290 4.534254 23 H 3.345185 3.337198 2.249532 1.094490 2.681880 21 22 23 21 O 0.000000 22 O 4.439813 0.000000 23 H 4.535102 2.936425 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 -1.285169 -1.324516 0.352191 2 6 0 -0.823132 -0.614769 1.458732 3 6 0 -0.870301 0.780470 1.410588 4 6 0 -1.328546 1.393389 0.245229 5 6 0 -2.357923 0.736919 -0.611369 6 6 0 -2.433899 -0.772342 -0.420459 7 1 0 -1.091754 -2.404854 0.259729 8 1 0 -0.288003 -1.124480 2.274295 9 1 0 -0.403648 1.377750 2.209110 10 1 0 -1.203775 2.479073 0.106699 11 1 0 -2.159851 0.972175 -1.691920 12 1 0 -3.358826 1.190922 -0.369770 13 1 0 -2.530432 -1.286007 -1.412033 14 1 0 -3.366813 -1.016856 0.163044 15 6 0 0.252367 -0.670216 -1.037734 16 6 0 1.419512 -1.171502 -0.263447 17 8 0 2.174731 -0.068897 0.185371 18 6 0 1.517052 1.105830 -0.232718 19 6 0 0.311047 0.730014 -1.021793 20 1 0 -0.210843 -1.278284 -1.820805 21 8 0 1.832628 -2.274967 0.055823 22 8 0 2.027535 2.160243 0.109393 23 1 0 -0.071253 1.399867 -1.798357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574621 0.8589231 0.6521641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7007068296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005555 0.000004 0.002435 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505680460002E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001026580 -0.001277187 0.002422052 2 6 0.000113671 0.003893625 -0.002470491 3 6 0.001688566 -0.005751527 -0.003340107 4 6 -0.000203101 0.002848028 0.003760132 5 6 0.000340759 0.000190040 -0.000049661 6 6 -0.000064352 -0.000409027 0.000835680 7 1 0.000611448 0.000294713 0.000511527 8 1 0.000071041 0.000068332 -0.000014554 9 1 -0.000111256 -0.000037726 -0.000191977 10 1 0.000100996 -0.000232844 0.000313989 11 1 0.000898775 -0.000314665 -0.000085246 12 1 -0.000129665 0.000240049 0.000787871 13 1 -0.000870359 -0.000469348 -0.000248633 14 1 0.000190048 0.000455048 -0.000725684 15 6 -0.000650192 0.004285143 -0.003559362 16 6 -0.000918536 0.000008214 0.000846309 17 8 0.000901399 -0.000086574 0.000920283 18 6 -0.000225169 -0.000479337 0.001520345 19 6 -0.002232171 -0.003439615 -0.002681122 20 1 0.000524207 0.000518705 0.001910914 21 8 -0.000500390 -0.000320285 -0.000943424 22 8 -0.000364843 0.000237506 -0.000728255 23 1 -0.000197456 -0.000221267 0.001209413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005751527 RMS 0.001586080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531151 RMS 0.000611738 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04349 -0.00507 0.00568 0.00879 0.01169 Eigenvalues --- 0.01230 0.01332 0.01585 0.01600 0.01651 Eigenvalues --- 0.02029 0.02164 0.02257 0.02861 0.03120 Eigenvalues --- 0.03147 0.03315 0.03326 0.03486 0.03518 Eigenvalues --- 0.03663 0.03788 0.04528 0.04569 0.05217 Eigenvalues --- 0.05833 0.06379 0.06848 0.07046 0.07081 Eigenvalues --- 0.09077 0.09645 0.10321 0.10485 0.10527 Eigenvalues --- 0.13217 0.14557 0.16207 0.16999 0.22513 Eigenvalues --- 0.24836 0.25663 0.30193 0.30482 0.32147 Eigenvalues --- 0.32229 0.32742 0.33844 0.34059 0.34591 Eigenvalues --- 0.35613 0.35869 0.37530 0.37650 0.39308 Eigenvalues --- 0.39812 0.40862 0.41026 0.50891 0.56826 Eigenvalues --- 0.68211 1.18467 1.192991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R12 R4 R13 R5 D89 1 0.44247 0.42563 0.19809 0.19780 0.19743 D101 D86 D104 D45 D91 1 -0.15513 0.15149 -0.14602 0.14182 -0.13226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05331 -0.08861 0.00203 -0.04349 2 R2 0.01672 -0.01823 -0.00120 -0.00507 3 R3 0.00613 -0.00716 0.00038 0.00568 4 R4 -0.22544 0.42563 -0.00004 0.00879 5 R5 0.11943 0.19780 0.00007 0.01169 6 R6 -0.03149 0.06011 0.00022 0.01230 7 R7 -0.00236 0.00364 0.00137 0.01332 8 R8 0.05230 -0.09540 0.00003 0.01585 9 R9 -0.00240 0.00428 0.00015 0.01600 10 R10 0.02031 -0.01507 -0.00070 0.01651 11 R11 0.00612 -0.00850 -0.00009 0.02029 12 R12 -0.22422 0.44247 0.00023 0.02164 13 R13 0.10549 0.19809 0.00005 0.02257 14 R14 0.00092 0.00368 0.00008 0.02861 15 R15 -0.00205 -0.00064 -0.00002 0.03120 16 R16 -0.00222 0.00312 0.00022 0.03147 17 R17 -0.00175 -0.00117 0.00016 0.03315 18 R18 -0.00244 0.00359 -0.00018 0.03326 19 R19 0.00531 -0.00623 0.00028 0.03486 20 R20 0.06443 -0.09224 0.00010 0.03518 21 R21 0.01783 -0.01676 0.00061 0.03663 22 R22 -0.00232 0.00422 -0.00027 0.03788 23 R23 0.00074 -0.00107 0.00041 0.04528 24 R24 -0.00221 0.00325 0.00053 0.04569 25 R25 0.00512 -0.00743 0.00016 0.05217 26 R26 0.00077 -0.00099 -0.00082 0.05833 27 R27 0.01323 -0.02031 0.00025 0.06379 28 A1 -0.04611 0.02149 0.00038 0.06848 29 A2 -0.00920 0.02548 0.00025 0.07046 30 A3 0.13654 -0.04926 -0.00008 0.07081 31 A4 0.12852 -0.07567 0.00129 0.09077 32 A5 -0.00540 0.00898 0.00071 0.09645 33 A6 0.01810 -0.04444 -0.00062 0.10321 34 A7 0.02239 -0.02318 0.00053 0.10485 35 A8 0.00077 -0.05153 -0.00028 0.10527 36 A9 0.00244 -0.04143 -0.00004 0.13217 37 A10 -0.02113 0.01818 -0.00018 0.14557 38 A11 -0.00476 0.01310 -0.00016 0.16207 39 A12 0.02737 -0.03162 -0.00092 0.16999 40 A13 -0.02240 0.02866 0.00129 0.22513 41 A14 0.02752 -0.03514 -0.00009 0.24836 42 A15 -0.00354 0.00735 -0.00192 0.25663 43 A16 -0.03667 0.01795 -0.00028 0.30193 44 A17 -0.01275 0.01849 -0.00027 0.30482 45 A18 0.13187 -0.03824 -0.00001 0.32147 46 A19 0.13144 -0.06506 -0.00012 0.32229 47 A20 -0.00438 0.01574 -0.00016 0.32742 48 A21 0.00520 -0.06958 0.00080 0.33844 49 A22 -0.01225 -0.06210 -0.00145 0.34059 50 A23 0.01672 -0.04606 0.00221 0.34591 51 A24 0.03436 -0.01719 0.00084 0.35613 52 A25 -0.01652 0.01213 0.00028 0.35869 53 A26 0.00259 0.01350 -0.00131 0.37530 54 A27 0.00272 -0.01261 -0.00037 0.37650 55 A28 0.00429 0.00418 -0.00109 0.39308 56 A29 0.00367 -0.01457 -0.00143 0.39812 57 A30 0.00462 -0.00417 0.00263 0.40862 58 A31 -0.02048 0.02012 -0.00102 0.41026 59 A32 0.00379 0.00563 -0.00432 0.50891 60 A33 0.00449 -0.01886 0.00075 0.56826 61 A34 0.00447 0.00633 0.00328 0.68211 62 A35 0.00576 -0.01853 0.00002 1.18467 63 A36 0.00340 0.00285 -0.00021 1.19299 64 A37 0.01180 -0.04482 0.000001000.00000 65 A38 -0.01996 -0.00530 0.000001000.00000 66 A39 0.16869 -0.09418 0.000001000.00000 67 A40 -0.01118 0.01621 0.000001000.00000 68 A41 -0.01539 0.01531 0.000001000.00000 69 A42 -0.05735 0.04031 0.000001000.00000 70 A43 0.00709 -0.01280 0.000001000.00000 71 A44 -0.00464 0.01013 0.000001000.00000 72 A45 -0.00240 0.00265 0.000001000.00000 73 A46 0.00778 -0.00937 0.000001000.00000 74 A47 0.00698 -0.01202 0.000001000.00000 75 A48 -0.00241 0.00341 0.000001000.00000 76 A49 -0.00457 0.00861 0.000001000.00000 77 A50 0.01872 -0.01620 0.000001000.00000 78 A51 -0.01889 -0.03996 0.000001000.00000 79 A52 0.15978 -0.09985 0.000001000.00000 80 A53 -0.01076 0.01642 0.000001000.00000 81 A54 -0.06594 0.03218 0.000001000.00000 82 A55 -0.01204 0.03403 0.000001000.00000 83 A56 -0.16064 0.12055 0.000001000.00000 84 A57 -0.15415 0.12913 0.000001000.00000 85 D1 -0.15715 0.11501 0.000001000.00000 86 D2 -0.16963 0.12035 0.000001000.00000 87 D3 0.01676 -0.04598 0.000001000.00000 88 D4 0.00428 -0.04063 0.000001000.00000 89 D5 -0.06773 0.03984 0.000001000.00000 90 D6 -0.08021 0.04518 0.000001000.00000 91 D7 -0.07480 0.04829 0.000001000.00000 92 D8 -0.08728 0.05364 0.000001000.00000 93 D9 0.14449 -0.09489 0.000001000.00000 94 D10 0.13790 -0.06690 0.000001000.00000 95 D11 0.14647 -0.07131 0.000001000.00000 96 D12 -0.02388 0.06416 0.000001000.00000 97 D13 -0.03047 0.09215 0.000001000.00000 98 D14 -0.02190 0.08774 0.000001000.00000 99 D15 -0.01432 -0.01681 0.000001000.00000 100 D16 -0.02091 0.01119 0.000001000.00000 101 D17 -0.01234 0.00678 0.000001000.00000 102 D18 -0.00734 0.00142 0.000001000.00000 103 D19 -0.01393 0.02941 0.000001000.00000 104 D20 -0.00536 0.02500 0.000001000.00000 105 D21 0.00507 -0.01577 0.000001000.00000 106 D22 0.01758 -0.01354 0.000001000.00000 107 D23 0.01336 -0.01605 0.000001000.00000 108 D24 -0.01299 -0.01179 0.000001000.00000 109 D25 -0.00047 -0.00956 0.000001000.00000 110 D26 -0.00469 -0.01207 0.000001000.00000 111 D27 -0.01495 -0.02029 0.000001000.00000 112 D28 -0.00243 -0.01806 0.000001000.00000 113 D29 -0.00666 -0.02057 0.000001000.00000 114 D30 0.01557 -0.01891 0.000001000.00000 115 D31 0.00383 -0.02584 0.000001000.00000 116 D32 -0.00738 -0.00202 0.000001000.00000 117 D33 0.00380 -0.00448 0.000001000.00000 118 D34 -0.00609 -0.01100 0.000001000.00000 119 D35 0.01296 -0.00528 0.000001000.00000 120 D36 0.00307 -0.01179 0.000001000.00000 121 D37 0.16514 -0.12960 0.000001000.00000 122 D38 -0.01388 0.04633 0.000001000.00000 123 D39 0.08440 -0.02724 0.000001000.00000 124 D40 0.11262 -0.00763 0.000001000.00000 125 D41 0.17820 -0.12735 0.000001000.00000 126 D42 -0.00082 0.04858 0.000001000.00000 127 D43 0.09746 -0.02499 0.000001000.00000 128 D44 0.12568 -0.00538 0.000001000.00000 129 D45 -0.16460 0.14182 0.000001000.00000 130 D46 -0.16035 0.11754 0.000001000.00000 131 D47 -0.16876 0.12226 0.000001000.00000 132 D48 0.00890 -0.02794 0.000001000.00000 133 D49 0.01315 -0.05222 0.000001000.00000 134 D50 0.00474 -0.04750 0.000001000.00000 135 D51 -0.01188 0.05683 0.000001000.00000 136 D52 -0.00763 0.03255 0.000001000.00000 137 D53 -0.01604 0.03728 0.000001000.00000 138 D54 -0.02490 0.02927 0.000001000.00000 139 D55 -0.02066 0.00500 0.000001000.00000 140 D56 -0.02906 0.00972 0.000001000.00000 141 D57 -0.05210 -0.01781 0.000001000.00000 142 D58 -0.03938 -0.01362 0.000001000.00000 143 D59 -0.06456 -0.02035 0.000001000.00000 144 D60 -0.03225 -0.02040 0.000001000.00000 145 D61 -0.01953 -0.01621 0.000001000.00000 146 D62 -0.04470 -0.02294 0.000001000.00000 147 D63 -0.03094 -0.01742 0.000001000.00000 148 D64 -0.01822 -0.01323 0.000001000.00000 149 D65 -0.04340 -0.01996 0.000001000.00000 150 D66 -0.06303 -0.03153 0.000001000.00000 151 D67 -0.04363 0.00547 0.000001000.00000 152 D68 -0.03417 -0.03130 0.000001000.00000 153 D69 0.01287 -0.03111 0.000001000.00000 154 D70 0.01971 -0.05853 0.000001000.00000 155 D71 0.00969 -0.05471 0.000001000.00000 156 D72 0.00771 -0.00174 0.000001000.00000 157 D73 0.01455 -0.02917 0.000001000.00000 158 D74 0.00454 -0.02534 0.000001000.00000 159 D75 0.01775 -0.01267 0.000001000.00000 160 D76 0.02459 -0.04009 0.000001000.00000 161 D77 0.01458 -0.03627 0.000001000.00000 162 D78 0.01809 -0.02665 0.000001000.00000 163 D79 0.02384 -0.02929 0.000001000.00000 164 D80 -0.00178 -0.04552 0.000001000.00000 165 D81 0.00397 -0.04816 0.000001000.00000 166 D82 -0.18563 0.10947 0.000001000.00000 167 D83 -0.17988 0.10682 0.000001000.00000 168 D84 0.01879 0.02180 0.000001000.00000 169 D85 0.00103 -0.02325 0.000001000.00000 170 D86 -0.17705 0.15149 0.000001000.00000 171 D87 0.01833 0.06773 0.000001000.00000 172 D88 0.00057 0.02268 0.000001000.00000 173 D89 -0.17751 0.19743 0.000001000.00000 174 D90 0.19776 -0.08721 0.000001000.00000 175 D91 0.18000 -0.13226 0.000001000.00000 176 D92 0.00192 0.04248 0.000001000.00000 177 D93 0.11539 -0.10870 0.000001000.00000 178 D94 -0.08814 0.06755 0.000001000.00000 179 D95 0.00256 0.04945 0.000001000.00000 180 D96 -0.00195 0.05146 0.000001000.00000 181 D97 -0.00224 -0.03539 0.000001000.00000 182 D98 0.00303 -0.04258 0.000001000.00000 183 D99 0.00966 -0.02146 0.000001000.00000 184 D100 0.00083 0.00723 0.000001000.00000 185 D101 0.18532 -0.15513 0.000001000.00000 186 D102 0.00299 -0.01236 0.000001000.00000 187 D103 -0.00584 0.01634 0.000001000.00000 188 D104 0.17864 -0.14602 0.000001000.00000 189 D105 0.13068 -0.08917 0.000001000.00000 190 D106 -0.07142 0.10202 0.000001000.00000 RFO step: Lambda0=9.472724403D-05 Lambda=-5.35783012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06162699 RMS(Int)= 0.00228198 Iteration 2 RMS(Cart)= 0.00283209 RMS(Int)= 0.00075848 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00075848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 -0.00262 0.00000 -0.00231 -0.00256 2.63064 R2 2.81656 -0.00017 0.00000 0.00103 0.00156 2.81812 R3 2.08135 0.00011 0.00000 0.00195 0.00195 2.08330 R4 4.10728 0.00122 0.00000 -0.08966 -0.09093 4.01635 R5 4.58165 0.00005 0.00000 -0.09563 -0.09500 4.48665 R6 2.63969 0.00314 0.00000 -0.00734 -0.00687 2.63282 R7 2.07983 -0.00001 0.00000 0.00023 0.00023 2.08005 R8 2.63461 -0.00453 0.00000 -0.01610 -0.01541 2.61920 R9 2.08054 -0.00008 0.00000 0.00071 0.00071 2.08125 R10 2.81837 0.00048 0.00000 0.00086 0.00026 2.81863 R11 2.08168 0.00019 0.00000 0.00205 0.00205 2.08373 R12 4.11148 0.00136 0.00000 -0.01914 -0.02034 4.09114 R13 4.53419 0.00058 0.00000 -0.02398 -0.02326 4.51093 R14 2.87840 0.00017 0.00000 -0.00304 -0.00315 2.87525 R15 2.12304 -0.00003 0.00000 -0.00108 -0.00108 2.12195 R16 2.12650 -0.00006 0.00000 0.00088 0.00088 2.12739 R17 2.11817 -0.00002 0.00000 0.00100 0.00100 2.11917 R18 2.13011 -0.00007 0.00000 -0.00044 -0.00044 2.12967 R19 2.81121 0.00084 0.00000 0.00807 0.00825 2.81945 R20 2.64854 0.00335 0.00000 0.05606 0.05574 2.70428 R21 2.06794 -0.00092 0.00000 -0.00531 -0.00419 2.06375 R22 2.66413 0.00031 0.00000 -0.00435 -0.00428 2.65985 R23 2.30689 -0.00035 0.00000 -0.00052 -0.00052 2.30637 R24 2.66399 0.00008 0.00000 -0.00113 -0.00127 2.66272 R25 2.81457 0.00068 0.00000 -0.00341 -0.00356 2.81100 R26 2.30625 -0.00030 0.00000 -0.00028 -0.00028 2.30597 R27 2.06829 -0.00081 0.00000 -0.01083 -0.01046 2.05782 A1 2.06977 -0.00043 0.00000 0.00644 0.00649 2.07626 A2 2.10371 0.00012 0.00000 0.00072 0.00068 2.10440 A3 1.69102 0.00000 0.00000 -0.01475 -0.01465 1.67636 A4 2.15927 -0.00023 0.00000 -0.00582 -0.00935 2.14992 A5 2.04341 0.00026 0.00000 -0.01158 -0.01151 2.03189 A6 1.67315 0.00022 0.00000 0.02270 0.02188 1.69503 A7 1.44026 0.00047 0.00000 0.06097 0.06195 1.50221 A8 1.68844 -0.00008 0.00000 0.00417 0.00458 1.69301 A9 1.43604 0.00000 0.00000 -0.04698 -0.04600 1.39004 A10 2.06030 0.00011 0.00000 -0.00334 -0.00424 2.05607 A11 2.11038 -0.00014 0.00000 0.00047 0.00084 2.11122 A12 2.09965 0.00006 0.00000 0.00279 0.00318 2.10283 A13 2.07034 0.00033 0.00000 0.00476 0.00473 2.07507 A14 2.09735 -0.00002 0.00000 -0.00335 -0.00352 2.09383 A15 2.10257 -0.00028 0.00000 -0.00171 -0.00159 2.10099 A16 2.10998 -0.00011 0.00000 0.00005 0.00022 2.11020 A17 2.09575 -0.00021 0.00000 -0.01405 -0.01451 2.08124 A18 1.67603 0.00019 0.00000 0.00903 0.00989 1.68591 A19 2.14228 -0.00010 0.00000 0.01595 0.01514 2.15742 A20 2.02613 0.00021 0.00000 0.01215 0.01258 2.03871 A21 1.62227 0.00028 0.00000 0.00130 -0.00023 1.62204 A22 1.44413 0.00046 0.00000 -0.03340 -0.03406 1.41007 A23 1.71319 -0.00013 0.00000 -0.00467 -0.00443 1.70876 A24 1.40086 0.00005 0.00000 0.02794 0.02925 1.43011 A25 1.98077 -0.00004 0.00000 -0.00677 -0.00795 1.97281 A26 1.91618 0.00018 0.00000 0.00937 0.00962 1.92580 A27 1.88915 -0.00011 0.00000 -0.00152 -0.00104 1.88811 A28 1.91435 0.00009 0.00000 0.00144 0.00150 1.91584 A29 1.90550 -0.00008 0.00000 0.00425 0.00495 1.91045 A30 1.85337 -0.00003 0.00000 -0.00689 -0.00709 1.84628 A31 1.97536 0.00025 0.00000 0.00962 0.00926 1.98462 A32 1.93392 -0.00008 0.00000 -0.00748 -0.00719 1.92672 A33 1.86415 -0.00004 0.00000 0.00178 0.00169 1.86584 A34 1.92570 -0.00001 0.00000 -0.00428 -0.00456 1.92114 A35 1.89769 -0.00020 0.00000 0.00056 0.00105 1.89874 A36 1.86215 0.00007 0.00000 -0.00037 -0.00043 1.86172 A37 1.69181 0.00076 0.00000 0.04960 0.05090 1.74271 A38 1.89980 -0.00045 0.00000 -0.00068 -0.00273 1.89707 A39 1.56169 -0.00034 0.00000 -0.00716 -0.00659 1.55510 A40 1.87327 -0.00073 0.00000 -0.01673 -0.01724 1.85603 A41 2.11450 0.00025 0.00000 -0.02813 -0.02859 2.08591 A42 2.19075 0.00056 0.00000 0.02519 0.02586 2.21661 A43 1.89911 0.00015 0.00000 0.00935 0.00875 1.90785 A44 2.35495 -0.00005 0.00000 -0.00581 -0.00560 2.34935 A45 2.02908 -0.00009 0.00000 -0.00336 -0.00314 2.02594 A46 1.88325 0.00080 0.00000 0.00753 0.00635 1.88960 A47 1.90140 -0.00011 0.00000 0.00471 0.00353 1.90494 A48 2.02826 0.00002 0.00000 -0.00345 -0.00306 2.02521 A49 2.35352 0.00010 0.00000 -0.00125 -0.00088 2.35264 A50 1.85426 -0.00040 0.00000 -0.00049 -0.00292 1.85135 A51 1.79747 0.00020 0.00000 -0.03733 -0.03647 1.76100 A52 1.53415 -0.00015 0.00000 -0.00126 -0.00039 1.53375 A53 1.86713 -0.00010 0.00000 -0.00190 -0.00197 1.86516 A54 2.20031 0.00027 0.00000 0.00947 0.00983 2.21014 A55 2.09937 0.00002 0.00000 0.01154 0.01074 2.11011 A56 1.11164 0.00057 0.00000 -0.00206 -0.00305 1.10859 A57 1.13412 0.00042 0.00000 0.00126 0.00036 1.13449 D1 -0.60153 0.00016 0.00000 0.00750 0.00705 -0.59448 D2 2.71114 -0.00006 0.00000 0.00774 0.00815 2.71930 D3 2.93420 0.00025 0.00000 0.02265 0.02180 2.95600 D4 -0.03632 0.00002 0.00000 0.02289 0.02291 -0.01341 D5 1.15335 0.00031 0.00000 0.02679 0.02540 1.17875 D6 -1.81716 0.00009 0.00000 0.02703 0.02651 -1.79066 D7 1.15581 0.00032 0.00000 0.09280 0.09213 1.24794 D8 -1.81471 0.00009 0.00000 0.09304 0.09324 -1.72146 D9 0.71395 -0.00044 0.00000 -0.04756 -0.04746 0.66649 D10 2.88770 -0.00033 0.00000 -0.05179 -0.05217 2.83553 D11 -1.37379 -0.00032 0.00000 -0.05511 -0.05545 -1.42924 D12 -2.80824 -0.00055 0.00000 -0.05959 -0.05907 -2.86731 D13 -0.63449 -0.00044 0.00000 -0.06382 -0.06378 -0.69827 D14 1.38720 -0.00042 0.00000 -0.06714 -0.06706 1.32014 D15 -1.05135 -0.00047 0.00000 -0.04490 -0.04460 -1.09595 D16 1.12240 -0.00036 0.00000 -0.04914 -0.04931 1.07309 D17 -3.13909 -0.00035 0.00000 -0.05246 -0.05259 3.09151 D18 -1.45855 -0.00035 0.00000 -0.07700 -0.07554 -1.53409 D19 0.71520 -0.00024 0.00000 -0.08124 -0.08024 0.63496 D20 2.73690 -0.00022 0.00000 -0.08456 -0.08352 2.65337 D21 1.01937 -0.00026 0.00000 -0.09538 -0.09526 0.92412 D22 -0.91820 0.00034 0.00000 -0.09745 -0.09702 -1.01522 D23 3.13706 -0.00001 0.00000 -0.12161 -0.12162 3.01544 D24 3.11025 -0.00067 0.00000 -0.08705 -0.08719 3.02306 D25 1.17268 -0.00006 0.00000 -0.08912 -0.08895 1.08373 D26 -1.05525 -0.00041 0.00000 -0.11328 -0.11355 -1.16880 D27 -1.10953 -0.00037 0.00000 -0.09385 -0.09380 -1.20333 D28 -3.04710 0.00023 0.00000 -0.09593 -0.09556 3.14053 D29 1.00816 -0.00012 0.00000 -0.12008 -0.12016 0.88800 D30 -0.00541 -0.00001 0.00000 -0.14513 -0.14464 -0.15005 D31 2.08048 -0.00027 0.00000 -0.09635 -0.09524 1.98524 D32 -2.12997 -0.00010 0.00000 -0.11161 -0.11250 -2.24248 D33 -0.04067 0.00001 0.00000 0.01101 0.01165 -0.02902 D34 -3.01108 -0.00016 0.00000 0.01310 0.01425 -2.99684 D35 2.93094 0.00021 0.00000 0.01053 0.01031 2.94125 D36 -0.03947 0.00005 0.00000 0.01263 0.01291 -0.02657 D37 0.54918 0.00002 0.00000 0.01483 0.01488 0.56406 D38 -2.94426 -0.00032 0.00000 0.01107 0.01174 -2.93253 D39 -1.14541 -0.00041 0.00000 0.00773 0.00900 -1.13641 D40 -1.23292 -0.00048 0.00000 0.04979 0.05137 -1.18156 D41 -2.76412 0.00021 0.00000 0.01257 0.01208 -2.75204 D42 0.02562 -0.00013 0.00000 0.00881 0.00894 0.03456 D43 1.82447 -0.00021 0.00000 0.00547 0.00620 1.83067 D44 1.73696 -0.00028 0.00000 0.04752 0.04857 1.78553 D45 -0.38762 -0.00021 0.00000 -0.05347 -0.05379 -0.44141 D46 -2.53682 -0.00043 0.00000 -0.05759 -0.05727 -2.59409 D47 1.73043 -0.00042 0.00000 -0.05356 -0.05340 1.67703 D48 3.09246 0.00019 0.00000 -0.04490 -0.04557 3.04688 D49 0.94326 -0.00002 0.00000 -0.04902 -0.04905 0.89421 D50 -1.07268 -0.00001 0.00000 -0.04500 -0.04518 -1.11786 D51 1.33717 0.00016 0.00000 -0.04206 -0.04228 1.29489 D52 -0.81203 -0.00005 0.00000 -0.04618 -0.04576 -0.85779 D53 -2.82796 -0.00004 0.00000 -0.04216 -0.04189 -2.86986 D54 1.77659 -0.00006 0.00000 -0.05568 -0.05702 1.71958 D55 -0.37260 -0.00027 0.00000 -0.05980 -0.06050 -0.43310 D56 -2.38854 -0.00026 0.00000 -0.05578 -0.05662 -2.44516 D57 1.08556 0.00006 0.00000 -0.08949 -0.08916 0.99640 D58 -0.87430 0.00023 0.00000 -0.07192 -0.07154 -0.94584 D59 -2.97962 0.00023 0.00000 -0.08000 -0.07943 -3.05905 D60 -1.03492 0.00011 0.00000 -0.09087 -0.09061 -1.12553 D61 -2.99479 0.00028 0.00000 -0.07330 -0.07299 -3.06777 D62 1.18308 0.00027 0.00000 -0.08138 -0.08088 1.10220 D63 -3.07498 -0.00014 0.00000 -0.10287 -0.10280 3.10540 D64 1.24834 0.00003 0.00000 -0.08531 -0.08518 1.16316 D65 -0.85698 0.00003 0.00000 -0.09339 -0.09307 -0.95005 D66 0.19184 0.00025 0.00000 -0.09329 -0.09334 0.09850 D67 -1.94166 0.00010 0.00000 -0.07470 -0.07401 -2.01567 D68 2.27958 0.00001 0.00000 -0.08953 -0.08857 2.19101 D69 -0.21595 0.00017 0.00000 0.06590 0.06621 -0.14974 D70 -2.39416 0.00010 0.00000 0.07190 0.07236 -2.32179 D71 1.85245 0.00014 0.00000 0.07445 0.07485 1.92730 D72 1.93425 0.00043 0.00000 0.07437 0.07418 2.00843 D73 -0.24396 0.00036 0.00000 0.08038 0.08033 -0.16363 D74 -2.28053 0.00040 0.00000 0.08292 0.08281 -2.19772 D75 -2.32482 0.00040 0.00000 0.06931 0.06930 -2.25552 D76 1.78016 0.00032 0.00000 0.07531 0.07546 1.85561 D77 -0.25642 0.00037 0.00000 0.07786 0.07794 -0.17848 D78 -1.97769 0.00074 0.00000 0.02339 0.02482 -1.95287 D79 1.15290 0.00068 0.00000 0.04454 0.04545 1.19835 D80 -0.01828 0.00036 0.00000 0.03752 0.03675 0.01847 D81 3.11231 0.00030 0.00000 0.05867 0.05738 -3.11350 D82 2.67186 0.00064 0.00000 0.00591 0.00758 2.67944 D83 -0.48074 0.00058 0.00000 0.02706 0.02821 -0.45252 D84 -0.09969 0.00007 0.00000 0.10378 0.10410 0.00441 D85 1.81133 0.00008 0.00000 0.06076 0.06119 1.87252 D86 -1.83621 0.00047 0.00000 0.10186 0.10282 -1.73339 D87 -1.91303 -0.00029 0.00000 0.05508 0.05510 -1.85793 D88 -0.00201 -0.00028 0.00000 0.01206 0.01220 0.01019 D89 2.63364 0.00011 0.00000 0.05316 0.05383 2.68747 D90 1.70513 -0.00046 0.00000 0.10680 0.10652 1.81165 D91 -2.66704 -0.00045 0.00000 0.06378 0.06362 -2.60342 D92 -0.03139 -0.00006 0.00000 0.10488 0.10525 0.07386 D93 1.70678 0.00070 0.00000 0.05165 0.05285 1.75964 D94 -1.97196 0.00067 0.00000 -0.00100 0.00101 -1.97095 D95 0.03181 -0.00026 0.00000 -0.07348 -0.07285 -0.04105 D96 -3.10110 -0.00021 0.00000 -0.09014 -0.08917 3.09292 D97 -0.03310 0.00009 0.00000 0.08114 0.08056 0.04746 D98 3.10835 0.00025 0.00000 0.10729 0.10660 -3.06824 D99 1.97206 -0.00028 0.00000 -0.07491 -0.07615 1.89592 D100 0.02169 0.00012 0.00000 -0.05796 -0.05736 -0.03567 D101 -2.64905 -0.00034 0.00000 -0.09580 -0.09608 -2.74513 D102 -1.16936 -0.00048 0.00000 -0.10800 -0.10912 -1.27847 D103 -3.11973 -0.00008 0.00000 -0.09105 -0.09033 3.07312 D104 0.49271 -0.00054 0.00000 -0.12889 -0.12905 0.36366 D105 1.89604 -0.00057 0.00000 0.00039 -0.00192 1.89412 D106 -1.81215 -0.00014 0.00000 0.04293 0.04173 -1.77043 Item Value Threshold Converged? Maximum Force 0.004531 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.321675 0.001800 NO RMS Displacement 0.061465 0.001200 NO Predicted change in Energy=-2.469557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323630 1.366654 0.246640 2 6 0 0.899866 0.723747 1.406368 3 6 0 0.935559 -0.668864 1.427466 4 6 0 1.353669 -1.345331 0.292288 5 6 0 2.378706 -0.755830 -0.616844 6 6 0 2.430466 0.763340 -0.550138 7 1 0 1.154054 2.447460 0.110752 8 1 0 0.400307 1.281790 2.212969 9 1 0 0.483507 -1.218096 2.268278 10 1 0 1.198643 -2.435076 0.226816 11 1 0 2.196374 -1.083534 -1.675261 12 1 0 3.383292 -1.178105 -0.334287 13 1 0 2.446209 1.193753 -1.585549 14 1 0 3.395500 1.072356 -0.056902 15 6 0 -0.278474 0.696911 -0.978870 16 6 0 -1.436638 1.123505 -0.140594 17 8 0 -2.094898 -0.016161 0.358409 18 6 0 -1.453239 -1.158865 -0.159210 19 6 0 -0.287753 -0.734104 -0.980143 20 1 0 0.079522 1.352586 -1.775482 21 8 0 -1.912668 2.200956 0.178878 22 8 0 -1.961715 -2.232026 0.121556 23 1 0 0.120440 -1.385823 -1.751154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392076 0.000000 3 C 2.385013 1.393229 0.000000 4 C 2.712536 2.393365 1.386021 0.000000 5 C 2.522644 2.910241 2.503885 1.491554 0.000000 6 C 1.491284 2.484395 2.863019 2.513099 1.521515 7 H 1.102435 2.171271 3.390126 3.802376 3.505743 8 H 2.173977 1.100716 2.169922 3.391118 4.009214 9 H 3.387294 2.164948 1.101350 2.162847 3.482729 10 H 3.803836 3.385081 2.151808 1.102662 2.219049 11 H 3.234008 3.800478 3.374688 2.156371 1.122889 12 H 3.324979 3.579711 3.058513 2.130711 1.125765 13 H 2.155689 3.400536 3.850930 3.341685 2.178031 14 H 2.114567 2.913911 3.359540 3.183743 2.165565 15 C 2.125363 2.660558 3.021535 2.906972 3.049939 16 C 2.797883 2.830574 3.361356 3.750779 4.279668 17 O 3.689310 3.257959 3.279112 3.696442 4.638035 18 C 3.775443 3.395934 2.909295 2.849097 3.880164 19 C 2.918003 3.038290 2.701358 2.164936 2.691182 20 H 2.374232 3.345530 3.883032 3.630135 3.327778 21 O 3.342795 3.405763 4.231694 4.822652 5.271778 22 O 4.874387 4.309987 3.541620 3.436154 4.643668 23 H 3.607628 3.876563 3.358880 2.387080 2.604480 6 7 8 9 10 6 C 0.000000 7 H 2.214106 0.000000 8 H 3.467722 2.519173 0.000000 9 H 3.957298 4.305909 2.501882 0.000000 10 H 3.514386 4.884118 4.289200 2.481940 0.000000 11 H 2.175234 4.091967 4.892744 4.301572 2.537721 12 H 2.173403 4.279285 4.630097 3.896627 2.582151 13 H 1.121418 2.473638 4.315344 4.951888 4.243758 14 H 1.126972 2.634976 3.763955 4.374053 4.148344 15 C 2.743461 2.510744 3.315217 3.846016 3.666728 16 C 3.905373 2.920225 2.989762 3.869459 4.443330 17 O 4.681026 4.084906 3.368994 3.426430 4.088505 18 C 4.350961 4.458300 3.875521 3.105993 2.968199 19 C 3.133043 3.659400 3.838388 3.373623 2.561138 20 H 2.715808 2.431305 4.001956 4.808701 4.428093 21 O 4.632603 3.077367 3.214381 4.668743 5.583488 22 O 5.358605 5.621897 4.722294 3.408164 3.168623 23 H 3.376028 4.385101 4.786309 4.039280 2.485119 11 12 13 14 15 11 H 0.000000 12 H 1.793301 0.000000 13 H 2.292706 2.840685 0.000000 14 H 2.950399 2.267524 1.803511 0.000000 15 C 3.127270 4.164097 2.835279 3.806451 0.000000 16 C 4.519402 5.344777 4.143589 4.833133 1.491989 17 O 4.867250 5.642740 5.085717 5.612649 2.365626 18 C 3.952691 4.839737 4.772310 5.338454 2.344317 19 C 2.603109 3.753777 3.399661 4.205000 1.431046 20 H 3.228899 4.404127 2.379603 3.745365 1.092090 21 O 5.577628 6.303061 4.809102 5.431941 2.504620 22 O 4.673039 5.466960 5.837805 6.296868 3.552874 23 H 2.099200 3.563266 3.477188 4.431609 2.256842 16 17 18 19 20 16 C 0.000000 17 O 1.407533 0.000000 18 C 2.282506 1.409052 0.000000 19 C 2.339976 2.360707 1.487519 0.000000 20 H 2.241445 3.339920 3.356945 2.263124 0.000000 21 O 1.220479 2.231826 3.407899 3.549402 2.916860 22 O 3.406467 2.232464 1.220268 2.501932 4.540358 23 H 3.363796 3.351709 2.249947 1.088952 2.738823 21 22 23 21 O 0.000000 22 O 4.433624 0.000000 23 H 4.552311 2.925487 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 -1.321698 -1.342423 0.249569 2 6 0 -0.832431 -0.733225 1.401685 3 6 0 -0.832977 0.659134 1.450904 4 6 0 -1.283142 1.368043 0.348247 5 6 0 -2.360767 0.821425 -0.526205 6 6 0 -2.446869 -0.697127 -0.486306 7 1 0 -1.184753 -2.423987 0.085779 8 1 0 -0.312247 -1.319079 2.174833 9 1 0 -0.331574 1.180455 2.281441 10 1 0 -1.104391 2.454906 0.296861 11 1 0 -2.216472 1.165966 -1.585143 12 1 0 -3.341498 1.261609 -0.191911 13 1 0 -2.518018 -1.106106 -1.528060 14 1 0 -3.396923 -0.993061 0.042736 15 6 0 0.241767 -0.686285 -1.031927 16 6 0 1.424338 -1.156997 -0.253475 17 8 0 2.131381 -0.043530 0.237881 18 6 0 1.496145 1.124250 -0.229232 19 6 0 0.286111 0.743844 -1.006289 20 1 0 -0.166395 -1.317116 -1.824464 21 8 0 1.887167 -2.251641 0.024216 22 8 0 2.042501 2.179189 0.049428 23 1 0 -0.138980 1.420448 -1.746102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627454 0.8606760 0.6514327 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0555825419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.018168 -0.002200 0.000902 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501400611104E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001980834 0.001369546 -0.007849343 2 6 -0.000937201 -0.000846473 0.005613163 3 6 -0.002970416 0.002338718 0.010358191 4 6 -0.001003551 -0.004220059 -0.011250327 5 6 0.001113443 -0.000955997 0.001262900 6 6 0.001948621 0.001396094 0.000213463 7 1 0.000968913 0.000421932 0.001302792 8 1 0.000491099 0.000153866 0.000261778 9 1 0.000058863 -0.000169108 0.000381829 10 1 0.001552285 -0.000398939 -0.000837396 11 1 0.000164521 -0.000527550 0.000014987 12 1 -0.000147884 0.000600255 0.000996068 13 1 -0.000706786 -0.000145156 -0.000193025 14 1 0.000187558 0.000350654 -0.000622679 15 6 -0.001675726 -0.016163697 0.003063494 16 6 0.001172188 -0.002419126 -0.001219824 17 8 -0.000924061 0.000059737 -0.000619934 18 6 0.001325686 0.002932863 -0.002599436 19 6 0.001861444 0.018663427 0.005302936 20 1 0.000743211 -0.002156149 -0.001892717 21 8 0.000001579 0.001055738 0.000279673 22 8 0.000516495 -0.001175170 0.001143484 23 1 -0.001759450 -0.000165407 -0.003110076 ------------------------------------------------------------------- Cartesian Forces: Max 0.018663427 RMS 0.003979243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013893536 RMS 0.001579262 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 --- -0.04413 0.00098 0.00701 0.00881 0.01175 Eigenvalues --- 0.01231 0.01320 0.01586 0.01601 0.01651 Eigenvalues --- 0.02029 0.02163 0.02260 0.02862 0.03128 Eigenvalues --- 0.03166 0.03316 0.03327 0.03487 0.03526 Eigenvalues --- 0.03666 0.03793 0.04525 0.04577 0.05223 Eigenvalues --- 0.05837 0.06380 0.06856 0.07048 0.07081 Eigenvalues --- 0.09094 0.09648 0.10328 0.10487 0.10525 Eigenvalues --- 0.13219 0.14566 0.16279 0.17005 0.22653 Eigenvalues --- 0.24858 0.25701 0.30213 0.30547 0.32147 Eigenvalues --- 0.32232 0.32767 0.33867 0.34134 0.34735 Eigenvalues --- 0.35632 0.35879 0.37583 0.37690 0.39420 Eigenvalues --- 0.39938 0.40951 0.41064 0.51082 0.56956 Eigenvalues --- 0.68272 1.18466 1.193001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R12 R4 R5 R13 D89 1 0.44088 0.42934 0.20544 0.19818 0.18967 D45 D101 D91 D86 D104 1 0.14744 -0.14572 -0.14078 0.13706 -0.13334 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05549 -0.08870 -0.00284 -0.04413 2 R2 0.01836 -0.02135 -0.00011 0.00098 3 R3 0.00608 -0.00724 -0.00167 0.00701 4 R4 -0.22130 0.42934 0.00030 0.00881 5 R5 0.12217 0.20544 0.00062 0.01175 6 R6 -0.03129 0.06032 -0.00022 0.01231 7 R7 -0.00241 0.00365 0.00057 0.01320 8 R8 0.05172 -0.09736 -0.00034 0.01586 9 R9 -0.00248 0.00426 0.00004 0.01601 10 R10 0.01853 -0.01139 0.00003 0.01651 11 R11 0.00607 -0.00850 0.00012 0.02029 12 R12 -0.22622 0.44088 0.00031 0.02163 13 R13 0.10193 0.19818 0.00035 0.02260 14 R14 0.00059 0.00376 0.00061 0.02862 15 R15 -0.00200 -0.00062 -0.00057 0.03128 16 R16 -0.00230 0.00302 0.00137 0.03166 17 R17 -0.00180 -0.00131 -0.00023 0.03316 18 R18 -0.00246 0.00362 -0.00039 0.03327 19 R19 0.00537 -0.00789 -0.00005 0.03487 20 R20 0.06205 -0.09166 0.00090 0.03526 21 R21 0.01783 -0.01601 0.00115 0.03666 22 R22 -0.00147 0.00415 0.00064 0.03793 23 R23 0.00075 -0.00112 -0.00027 0.04525 24 R24 -0.00236 0.00380 -0.00044 0.04577 25 R25 0.00493 -0.00576 -0.00012 0.05223 26 R26 0.00078 -0.00108 -0.00015 0.05837 27 R27 0.01553 -0.01970 0.00006 0.06380 28 A1 -0.04839 0.02190 -0.00003 0.06856 29 A2 -0.00813 0.02334 0.00008 0.07048 30 A3 0.13608 -0.04558 -0.00006 0.07081 31 A4 0.12925 -0.07408 0.00261 0.09094 32 A5 -0.00624 0.01277 0.00051 0.09648 33 A6 0.01749 -0.04695 -0.00042 0.10328 34 A7 0.01661 -0.02996 -0.00095 0.10487 35 A8 0.00170 -0.05347 0.00011 0.10525 36 A9 0.00802 -0.03574 -0.00029 0.13219 37 A10 -0.01877 0.01912 0.00042 0.14566 38 A11 -0.00621 0.01299 -0.00159 0.16279 39 A12 0.02655 -0.03236 0.00101 0.17005 40 A13 -0.02421 0.02741 -0.00606 0.22653 41 A14 0.02832 -0.03443 0.00046 0.24858 42 A15 -0.00237 0.00780 0.00340 0.25701 43 A16 -0.03746 0.01885 0.00063 0.30213 44 A17 -0.01268 0.02013 0.00052 0.30547 45 A18 0.13148 -0.03982 -0.00003 0.32147 46 A19 0.12927 -0.06836 0.00090 0.32232 47 A20 -0.00472 0.01382 0.00233 0.32767 48 A21 0.00574 -0.06881 -0.00271 0.33867 49 A22 -0.00841 -0.05631 0.00497 0.34134 50 A23 0.01817 -0.04442 -0.00813 0.34735 51 A24 0.03318 -0.02016 -0.00284 0.35632 52 A25 -0.01752 0.01571 -0.00144 0.35879 53 A26 0.00258 0.01207 0.00041 0.37583 54 A27 0.00305 -0.01360 0.00130 0.37690 55 A28 0.00462 0.00252 0.00484 0.39420 56 A29 0.00392 -0.01545 0.00686 0.39938 57 A30 0.00485 -0.00306 0.00477 0.40951 58 A31 -0.01876 0.01594 0.00615 0.41064 59 A32 0.00316 0.00729 0.00872 0.51082 60 A33 0.00409 -0.01781 -0.00798 0.56956 61 A34 0.00379 0.00769 -0.00276 0.68272 62 A35 0.00529 -0.01745 0.00002 1.18466 63 A36 0.00388 0.00225 0.00049 1.19300 64 A37 0.01224 -0.05229 0.000001000.00000 65 A38 -0.01999 -0.00615 0.000001000.00000 66 A39 0.16821 -0.09130 0.000001000.00000 67 A40 -0.01165 0.02056 0.000001000.00000 68 A41 -0.01802 0.02014 0.000001000.00000 69 A42 -0.06166 0.03974 0.000001000.00000 70 A43 0.00737 -0.01384 0.000001000.00000 71 A44 -0.00478 0.01099 0.000001000.00000 72 A45 -0.00262 0.00289 0.000001000.00000 73 A46 0.00766 -0.00743 0.000001000.00000 74 A47 0.00618 -0.00981 0.000001000.00000 75 A48 -0.00203 0.00252 0.000001000.00000 76 A49 -0.00428 0.00760 0.000001000.00000 77 A50 0.01753 -0.01674 0.000001000.00000 78 A51 -0.01580 -0.03262 0.000001000.00000 79 A52 0.15909 -0.09967 0.000001000.00000 80 A53 -0.00916 0.01282 0.000001000.00000 81 A54 -0.06435 0.03140 0.000001000.00000 82 A55 -0.00893 0.02909 0.000001000.00000 83 A56 -0.15995 0.11978 0.000001000.00000 84 A57 -0.15440 0.12897 0.000001000.00000 85 D1 -0.15868 0.11419 0.000001000.00000 86 D2 -0.17157 0.11910 0.000001000.00000 87 D3 0.01606 -0.04880 0.000001000.00000 88 D4 0.00318 -0.04389 0.000001000.00000 89 D5 -0.06921 0.03763 0.000001000.00000 90 D6 -0.08210 0.04254 0.000001000.00000 91 D7 -0.07771 0.03401 0.000001000.00000 92 D8 -0.09060 0.03892 0.000001000.00000 93 D9 0.14635 -0.08843 0.000001000.00000 94 D10 0.13980 -0.06059 0.000001000.00000 95 D11 0.14831 -0.06411 0.000001000.00000 96 D12 -0.02117 0.07024 0.000001000.00000 97 D13 -0.02772 0.09808 0.000001000.00000 98 D14 -0.01921 0.09456 0.000001000.00000 99 D15 -0.01135 -0.01277 0.000001000.00000 100 D16 -0.01790 0.01507 0.000001000.00000 101 D17 -0.00938 0.01154 0.000001000.00000 102 D18 -0.00213 0.01150 0.000001000.00000 103 D19 -0.00868 0.03934 0.000001000.00000 104 D20 -0.00017 0.03582 0.000001000.00000 105 D21 0.00944 -0.00528 0.000001000.00000 106 D22 0.02335 -0.00352 0.000001000.00000 107 D23 0.02424 -0.00649 0.000001000.00000 108 D24 -0.00873 -0.00139 0.000001000.00000 109 D25 0.00518 0.00037 0.000001000.00000 110 D26 0.00607 -0.00260 0.000001000.00000 111 D27 -0.01121 -0.00890 0.000001000.00000 112 D28 0.00270 -0.00714 0.000001000.00000 113 D29 0.00359 -0.01011 0.000001000.00000 114 D30 0.01830 -0.00114 0.000001000.00000 115 D31 0.01343 -0.02052 0.000001000.00000 116 D32 0.00157 0.00614 0.000001000.00000 117 D33 0.00527 -0.00847 0.000001000.00000 118 D34 -0.00567 -0.01436 0.000001000.00000 119 D35 0.01474 -0.00871 0.000001000.00000 120 D36 0.00381 -0.01460 0.000001000.00000 121 D37 0.16395 -0.12939 0.000001000.00000 122 D38 -0.01408 0.04392 0.000001000.00000 123 D39 0.08311 -0.02711 0.000001000.00000 124 D40 0.11123 -0.01553 0.000001000.00000 125 D41 0.17806 -0.12778 0.000001000.00000 126 D42 0.00003 0.04553 0.000001000.00000 127 D43 0.09722 -0.02550 0.000001000.00000 128 D44 0.12534 -0.01392 0.000001000.00000 129 D45 -0.16276 0.14744 0.000001000.00000 130 D46 -0.15806 0.12371 0.000001000.00000 131 D47 -0.16696 0.12854 0.000001000.00000 132 D48 0.01247 -0.02302 0.000001000.00000 133 D49 0.01716 -0.04676 0.000001000.00000 134 D50 0.00826 -0.04192 0.000001000.00000 135 D51 -0.01038 0.06116 0.000001000.00000 136 D52 -0.00569 0.03742 0.000001000.00000 137 D53 -0.01459 0.04226 0.000001000.00000 138 D54 -0.02262 0.03596 0.000001000.00000 139 D55 -0.01792 0.01222 0.000001000.00000 140 D56 -0.02682 0.01706 0.000001000.00000 141 D57 -0.04637 -0.00949 0.000001000.00000 142 D58 -0.03592 -0.00557 0.000001000.00000 143 D59 -0.05786 -0.01271 0.000001000.00000 144 D60 -0.02656 -0.01189 0.000001000.00000 145 D61 -0.01611 -0.00797 0.000001000.00000 146 D62 -0.03805 -0.01511 0.000001000.00000 147 D63 -0.02518 -0.00755 0.000001000.00000 148 D64 -0.01473 -0.00363 0.000001000.00000 149 D65 -0.03667 -0.01077 0.000001000.00000 150 D66 -0.06213 -0.01922 0.000001000.00000 151 D67 -0.03816 0.01050 0.000001000.00000 152 D68 -0.02660 -0.02341 0.000001000.00000 153 D69 0.00923 -0.03875 0.000001000.00000 154 D70 0.01605 -0.06627 0.000001000.00000 155 D71 0.00618 -0.06321 0.000001000.00000 156 D72 0.00353 -0.00994 0.000001000.00000 157 D73 0.01035 -0.03745 0.000001000.00000 158 D74 0.00048 -0.03439 0.000001000.00000 159 D75 0.01421 -0.02099 0.000001000.00000 160 D76 0.02102 -0.04850 0.000001000.00000 161 D77 0.01116 -0.04544 0.000001000.00000 162 D78 0.01639 -0.02651 0.000001000.00000 163 D79 0.02007 -0.03129 0.000001000.00000 164 D80 -0.00420 -0.04726 0.000001000.00000 165 D81 -0.00053 -0.05205 0.000001000.00000 166 D82 -0.18356 0.10632 0.000001000.00000 167 D83 -0.17989 0.10153 0.000001000.00000 168 D84 0.01405 0.00574 0.000001000.00000 169 D85 -0.00010 -0.03242 0.000001000.00000 170 D86 -0.18223 0.13706 0.000001000.00000 171 D87 0.01349 0.05835 0.000001000.00000 172 D88 -0.00066 0.02019 0.000001000.00000 173 D89 -0.18279 0.18967 0.000001000.00000 174 D90 0.19296 -0.10261 0.000001000.00000 175 D91 0.17881 -0.14078 0.000001000.00000 176 D92 -0.00332 0.02870 0.000001000.00000 177 D93 0.10889 -0.11077 0.000001000.00000 178 D94 -0.09217 0.07003 0.000001000.00000 179 D95 0.00723 0.05626 0.000001000.00000 180 D96 0.00429 0.06013 0.000001000.00000 181 D97 -0.00751 -0.04349 0.000001000.00000 182 D98 -0.00313 -0.05342 0.000001000.00000 183 D99 0.01521 -0.01404 0.000001000.00000 184 D100 0.00525 0.01309 0.000001000.00000 185 D101 0.19257 -0.14572 0.000001000.00000 186 D102 0.00977 -0.00166 0.000001000.00000 187 D103 -0.00019 0.02546 0.000001000.00000 188 D104 0.18713 -0.13334 0.000001000.00000 189 D105 0.13141 -0.09148 0.000001000.00000 190 D106 -0.07675 0.09581 0.000001000.00000 RFO step: Lambda0=1.814721949D-04 Lambda=-1.80540500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01328079 RMS(Int)= 0.00019505 Iteration 2 RMS(Cart)= 0.00022157 RMS(Int)= 0.00005965 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63064 0.00614 0.00000 0.00733 0.00730 2.63794 R2 2.81812 0.00023 0.00000 -0.00409 -0.00408 2.81404 R3 2.08330 0.00010 0.00000 -0.00144 -0.00144 2.08186 R4 4.01635 0.00032 0.00000 0.04635 0.04634 4.06269 R5 4.48665 0.00015 0.00000 0.03748 0.03743 4.52408 R6 2.63282 -0.00012 0.00000 0.00622 0.00619 2.63901 R7 2.08005 0.00005 0.00000 -0.00008 -0.00008 2.07997 R8 2.61920 0.00985 0.00000 0.01381 0.01382 2.63301 R9 2.08125 0.00035 0.00000 -0.00068 -0.00068 2.08057 R10 2.81863 -0.00107 0.00000 -0.00301 -0.00298 2.81564 R11 2.08373 0.00023 0.00000 -0.00221 -0.00221 2.08152 R12 4.09114 -0.00010 0.00000 0.05520 0.05525 4.14639 R13 4.51093 0.00037 0.00000 0.04920 0.04920 4.56012 R14 2.87525 -0.00086 0.00000 0.00078 0.00083 2.87608 R15 2.12195 0.00011 0.00000 0.00003 0.00003 2.12199 R16 2.12739 -0.00011 0.00000 0.00056 0.00056 2.12794 R17 2.11917 0.00011 0.00000 0.00006 0.00006 2.11923 R18 2.12967 -0.00002 0.00000 0.00011 0.00011 2.12978 R19 2.81945 -0.00118 0.00000 -0.00159 -0.00159 2.81787 R20 2.70428 -0.01389 0.00000 -0.05070 -0.05076 2.65353 R21 2.06375 0.00077 0.00000 0.00246 0.00249 2.06624 R22 2.65985 -0.00171 0.00000 0.00037 0.00040 2.66025 R23 2.30637 0.00100 0.00000 0.00051 0.00051 2.30689 R24 2.66272 -0.00150 0.00000 0.00178 0.00180 2.66452 R25 2.81100 -0.00182 0.00000 -0.00237 -0.00239 2.80861 R26 2.30597 0.00108 0.00000 0.00055 0.00055 2.30652 R27 2.05782 0.00200 0.00000 0.00835 0.00831 2.06613 A1 2.07626 0.00155 0.00000 0.00432 0.00425 2.08050 A2 2.10440 -0.00095 0.00000 -0.00165 -0.00166 2.10273 A3 1.67636 -0.00008 0.00000 -0.00145 -0.00140 1.67497 A4 2.14992 0.00007 0.00000 -0.00378 -0.00380 2.14612 A5 2.03189 -0.00087 0.00000 0.00129 0.00131 2.03321 A6 1.69503 -0.00030 0.00000 -0.00655 -0.00659 1.68844 A7 1.50221 -0.00087 0.00000 -0.01393 -0.01388 1.48833 A8 1.69301 0.00108 0.00000 -0.00205 -0.00204 1.69098 A9 1.39004 0.00109 0.00000 0.00838 0.00838 1.39842 A10 2.05607 -0.00094 0.00000 0.00518 0.00519 2.06125 A11 2.11122 0.00042 0.00000 -0.00311 -0.00312 2.10811 A12 2.10283 0.00042 0.00000 -0.00209 -0.00209 2.10074 A13 2.07507 -0.00274 0.00000 -0.00633 -0.00629 2.06879 A14 2.09383 0.00122 0.00000 0.00443 0.00439 2.09823 A15 2.10099 0.00143 0.00000 0.00300 0.00297 2.10396 A16 2.11020 0.00099 0.00000 -0.00198 -0.00204 2.10816 A17 2.08124 -0.00015 0.00000 0.01432 0.01430 2.09554 A18 1.68591 -0.00032 0.00000 -0.00690 -0.00686 1.67905 A19 2.15742 0.00011 0.00000 -0.01034 -0.01028 2.14713 A20 2.03871 -0.00103 0.00000 -0.00776 -0.00777 2.03094 A21 1.62204 -0.00020 0.00000 -0.00441 -0.00446 1.61758 A22 1.41007 -0.00058 0.00000 -0.00164 -0.00171 1.40837 A23 1.70876 0.00111 0.00000 -0.00241 -0.00242 1.70634 A24 1.43011 0.00060 0.00000 -0.00429 -0.00427 1.42583 A25 1.97281 0.00076 0.00000 0.00939 0.00935 1.98216 A26 1.92580 -0.00056 0.00000 -0.00377 -0.00382 1.92197 A27 1.88811 -0.00016 0.00000 -0.00434 -0.00427 1.88384 A28 1.91584 -0.00088 0.00000 0.00149 0.00155 1.91739 A29 1.91045 0.00051 0.00000 -0.00763 -0.00765 1.90281 A30 1.84628 0.00033 0.00000 0.00436 0.00435 1.85063 A31 1.98462 -0.00067 0.00000 -0.00197 -0.00201 1.98261 A32 1.92672 0.00020 0.00000 0.00189 0.00194 1.92866 A33 1.86584 0.00016 0.00000 -0.00103 -0.00106 1.86478 A34 1.92114 -0.00062 0.00000 0.00117 0.00116 1.92230 A35 1.89874 0.00113 0.00000 0.00001 0.00003 1.89877 A36 1.86172 -0.00012 0.00000 -0.00005 -0.00006 1.86166 A37 1.74271 -0.00084 0.00000 -0.00356 -0.00349 1.73923 A38 1.89707 0.00156 0.00000 -0.00025 -0.00036 1.89671 A39 1.55510 -0.00026 0.00000 -0.00259 -0.00263 1.55248 A40 1.85603 0.00133 0.00000 0.00747 0.00739 1.86342 A41 2.08591 0.00002 0.00000 0.01414 0.01423 2.10015 A42 2.21661 -0.00165 0.00000 -0.01757 -0.01757 2.19904 A43 1.90785 0.00029 0.00000 -0.00318 -0.00342 1.90444 A44 2.34935 -0.00054 0.00000 0.00027 0.00037 2.34972 A45 2.02594 0.00025 0.00000 0.00299 0.00308 2.02903 A46 1.88960 -0.00344 0.00000 -0.00704 -0.00735 1.88225 A47 1.90494 0.00063 0.00000 -0.00345 -0.00376 1.90118 A48 2.02521 0.00001 0.00000 0.00170 0.00177 2.02698 A49 2.35264 -0.00063 0.00000 0.00225 0.00233 2.35497 A50 1.85135 0.00174 0.00000 0.00891 0.00894 1.86029 A51 1.76100 -0.00090 0.00000 -0.01270 -0.01270 1.74830 A52 1.53375 -0.00021 0.00000 -0.00186 -0.00188 1.53187 A53 1.86516 0.00118 0.00000 0.00836 0.00830 1.87347 A54 2.21014 -0.00113 0.00000 -0.00401 -0.00399 2.20615 A55 2.11011 -0.00043 0.00000 -0.00242 -0.00239 2.10772 A56 1.10859 0.00009 0.00000 0.00632 0.00631 1.11490 A57 1.13449 -0.00024 0.00000 0.00540 0.00539 1.13988 D1 -0.59448 -0.00116 0.00000 0.00443 0.00445 -0.59003 D2 2.71930 -0.00057 0.00000 0.00474 0.00475 2.72405 D3 2.95600 -0.00021 0.00000 -0.00680 -0.00679 2.94921 D4 -0.01341 0.00038 0.00000 -0.00650 -0.00648 -0.01989 D5 1.17875 -0.00122 0.00000 -0.00309 -0.00312 1.17563 D6 -1.79066 -0.00062 0.00000 -0.00278 -0.00281 -1.79347 D7 1.24794 -0.00105 0.00000 -0.01453 -0.01448 1.23346 D8 -1.72146 -0.00046 0.00000 -0.01422 -0.01418 -1.73564 D9 0.66649 0.00149 0.00000 -0.01882 -0.01882 0.64767 D10 2.83553 0.00032 0.00000 -0.01727 -0.01727 2.81827 D11 -1.42924 0.00037 0.00000 -0.01694 -0.01693 -1.44617 D12 -2.86731 0.00053 0.00000 -0.00877 -0.00876 -2.87607 D13 -0.69827 -0.00064 0.00000 -0.00722 -0.00720 -0.70547 D14 1.32014 -0.00059 0.00000 -0.00688 -0.00686 1.31328 D15 -1.09595 0.00140 0.00000 -0.01429 -0.01429 -1.11024 D16 1.07309 0.00023 0.00000 -0.01274 -0.01273 1.06036 D17 3.09151 0.00028 0.00000 -0.01241 -0.01239 3.07912 D18 -1.53409 0.00146 0.00000 -0.00687 -0.00687 -1.54096 D19 0.63496 0.00030 0.00000 -0.00532 -0.00531 0.62964 D20 2.65337 0.00035 0.00000 -0.00499 -0.00498 2.64840 D21 0.92412 -0.00015 0.00000 0.00610 0.00604 0.93016 D22 -1.01522 -0.00175 0.00000 -0.00052 -0.00049 -1.01571 D23 3.01544 -0.00025 0.00000 0.01972 0.01975 3.03520 D24 3.02306 0.00136 0.00000 0.00896 0.00884 3.03190 D25 1.08373 -0.00024 0.00000 0.00234 0.00231 1.08604 D26 -1.16880 0.00127 0.00000 0.02257 0.02255 -1.14625 D27 -1.20333 0.00063 0.00000 0.00852 0.00845 -1.19488 D28 3.14053 -0.00097 0.00000 0.00190 0.00192 -3.14074 D29 0.88800 0.00054 0.00000 0.02213 0.02216 0.91016 D30 -0.15005 -0.00030 0.00000 0.02386 0.02383 -0.12622 D31 1.98524 0.00100 0.00000 0.01778 0.01784 2.00308 D32 -2.24248 0.00013 0.00000 0.02103 0.02104 -2.22143 D33 -0.02902 0.00019 0.00000 0.00709 0.00711 -0.02191 D34 -2.99684 0.00065 0.00000 -0.00033 -0.00031 -2.99715 D35 2.94125 -0.00039 0.00000 0.00667 0.00670 2.94795 D36 -0.02657 0.00007 0.00000 -0.00074 -0.00072 -0.02729 D37 0.56406 0.00087 0.00000 -0.00867 -0.00868 0.55537 D38 -2.93253 0.00005 0.00000 0.00463 0.00472 -2.92781 D39 -1.13641 0.00112 0.00000 0.00120 0.00119 -1.13522 D40 -1.18156 0.00084 0.00000 0.00268 0.00265 -1.17891 D41 -2.75204 0.00039 0.00000 -0.00108 -0.00110 -2.75314 D42 0.03456 -0.00044 0.00000 0.01221 0.01230 0.04686 D43 1.83067 0.00063 0.00000 0.00878 0.00877 1.83945 D44 1.78553 0.00035 0.00000 0.01027 0.01024 1.79576 D45 -0.44141 -0.00161 0.00000 -0.00758 -0.00758 -0.44899 D46 -2.59409 -0.00059 0.00000 -0.01348 -0.01349 -2.60759 D47 1.67703 -0.00059 0.00000 -0.01421 -0.01424 1.66279 D48 3.04688 -0.00097 0.00000 -0.02485 -0.02479 3.02210 D49 0.89421 0.00006 0.00000 -0.03075 -0.03070 0.86351 D50 -1.11786 0.00006 0.00000 -0.03148 -0.03144 -1.14930 D51 1.29489 -0.00196 0.00000 -0.01870 -0.01867 1.27622 D52 -0.85779 -0.00093 0.00000 -0.02460 -0.02458 -0.88237 D53 -2.86986 -0.00093 0.00000 -0.02533 -0.02532 -2.89518 D54 1.71958 -0.00163 0.00000 -0.02123 -0.02117 1.69841 D55 -0.43310 -0.00061 0.00000 -0.02713 -0.02709 -0.46018 D56 -2.44516 -0.00060 0.00000 -0.02786 -0.02783 -2.47299 D57 0.99640 0.00139 0.00000 0.00171 0.00169 0.99809 D58 -0.94584 -0.00011 0.00000 -0.00536 -0.00524 -0.95108 D59 -3.05905 0.00044 0.00000 -0.00158 -0.00158 -3.06063 D60 -1.12553 0.00046 0.00000 0.00536 0.00535 -1.12019 D61 -3.06777 -0.00104 0.00000 -0.00171 -0.00158 -3.06936 D62 1.10220 -0.00049 0.00000 0.00207 0.00207 1.10427 D63 3.10540 0.00140 0.00000 0.01438 0.01436 3.11976 D64 1.16316 -0.00010 0.00000 0.00732 0.00743 1.17059 D65 -0.95005 0.00045 0.00000 0.01109 0.01109 -0.93897 D66 0.09850 0.00053 0.00000 -0.00249 -0.00247 0.09603 D67 -2.01567 -0.00030 0.00000 0.00323 0.00325 -2.01242 D68 2.19101 0.00078 0.00000 0.00979 0.00980 2.20081 D69 -0.14974 0.00038 0.00000 0.01822 0.01828 -0.13146 D70 -2.32179 0.00110 0.00000 0.01628 0.01630 -2.30549 D71 1.92730 0.00094 0.00000 0.01568 0.01570 1.94300 D72 2.00843 -0.00047 0.00000 0.02114 0.02120 2.02963 D73 -0.16363 0.00025 0.00000 0.01920 0.01922 -0.14440 D74 -2.19772 0.00009 0.00000 0.01861 0.01862 -2.17910 D75 -2.25552 -0.00028 0.00000 0.02289 0.02295 -2.23257 D76 1.85561 0.00044 0.00000 0.02095 0.02097 1.87658 D77 -0.17848 0.00028 0.00000 0.02036 0.02037 -0.15811 D78 -1.95287 -0.00149 0.00000 -0.02152 -0.02155 -1.97442 D79 1.19835 -0.00115 0.00000 -0.03247 -0.03246 1.16589 D80 0.01847 0.00030 0.00000 -0.02085 -0.02101 -0.00254 D81 -3.11350 0.00064 0.00000 -0.03180 -0.03192 3.13777 D82 2.67944 -0.00070 0.00000 -0.01952 -0.01951 2.65993 D83 -0.45252 -0.00036 0.00000 -0.03048 -0.03042 -0.48294 D84 0.00441 0.00003 0.00000 0.00149 0.00148 0.00589 D85 1.87252 0.00020 0.00000 -0.00578 -0.00576 1.86676 D86 -1.73339 -0.00062 0.00000 -0.00154 -0.00152 -1.73491 D87 -1.85793 -0.00024 0.00000 0.00233 0.00231 -1.85561 D88 0.01019 -0.00007 0.00000 -0.00494 -0.00493 0.00526 D89 2.68747 -0.00090 0.00000 -0.00071 -0.00069 2.68678 D90 1.81165 0.00014 0.00000 -0.01154 -0.01151 1.80014 D91 -2.60342 0.00031 0.00000 -0.01881 -0.01875 -2.62217 D92 0.07386 -0.00051 0.00000 -0.01458 -0.01451 0.05935 D93 1.75964 -0.00112 0.00000 -0.00429 -0.00426 1.75537 D94 -1.97095 -0.00131 0.00000 0.00772 0.00766 -1.96329 D95 -0.04105 -0.00031 0.00000 0.03966 0.03961 -0.00143 D96 3.09292 -0.00058 0.00000 0.04833 0.04826 3.14118 D97 0.04746 0.00025 0.00000 -0.04287 -0.04275 0.00470 D98 -3.06824 0.00027 0.00000 -0.05897 -0.05880 -3.12703 D99 1.89592 0.00174 0.00000 0.03659 0.03664 1.93256 D100 -0.03567 -0.00019 0.00000 0.02921 0.02933 -0.00634 D101 -2.74513 0.00084 0.00000 0.02601 0.02612 -2.71901 D102 -1.27847 0.00173 0.00000 0.05693 0.05694 -1.22153 D103 3.07312 -0.00020 0.00000 0.04955 0.04962 3.12275 D104 0.36366 0.00083 0.00000 0.04636 0.04641 0.41008 D105 1.89412 0.00181 0.00000 0.00899 0.00899 1.90311 D106 -1.77043 0.00121 0.00000 0.01615 0.01614 -1.75429 Item Value Threshold Converged? Maximum Force 0.013894 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.056445 0.001800 NO RMS Displacement 0.013287 0.001200 NO Predicted change in Energy=-8.584017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330209 1.365807 0.252150 2 6 0 0.904682 0.719005 1.413708 3 6 0 0.933422 -0.677003 1.437407 4 6 0 1.358428 -1.353409 0.295822 5 6 0 2.381453 -0.756274 -0.607989 6 6 0 2.428214 0.764001 -0.553895 7 1 0 1.157547 2.445646 0.118676 8 1 0 0.407997 1.279052 2.220639 9 1 0 0.481231 -1.226390 2.277569 10 1 0 1.203636 -2.440490 0.208776 11 1 0 2.208538 -1.095229 -1.664460 12 1 0 3.387687 -1.165232 -0.310907 13 1 0 2.430715 1.187426 -1.592334 14 1 0 3.397318 1.080546 -0.073444 15 6 0 -0.291746 0.690355 -0.986812 16 6 0 -1.445148 1.125675 -0.147951 17 8 0 -2.122263 -0.011870 0.330859 18 6 0 -1.456224 -1.151607 -0.164625 19 6 0 -0.300414 -0.713801 -0.990083 20 1 0 0.080592 1.332562 -1.789607 21 8 0 -1.898493 2.206926 0.192061 22 8 0 -1.931846 -2.231061 0.148948 23 1 0 0.108828 -1.363391 -1.768522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395937 0.000000 3 C 2.394858 1.396504 0.000000 4 C 2.719713 2.398010 1.393331 0.000000 5 C 2.519560 2.905952 2.507334 1.489975 0.000000 6 C 1.489125 2.488902 2.876835 2.519899 1.521956 7 H 1.101671 2.173094 3.397090 3.808484 3.504038 8 H 2.175534 1.100675 2.171560 3.396776 4.004774 9 H 3.397436 2.170283 1.100988 2.170928 3.486875 10 H 3.808647 3.394649 2.166204 1.101491 2.211547 11 H 3.240610 3.803498 3.379706 2.152219 1.122907 12 H 3.310046 3.562297 3.052603 2.126364 1.126060 13 H 2.155239 3.403598 3.859703 3.342271 2.179296 14 H 2.111948 2.924990 3.382666 3.196493 2.166016 15 C 2.149884 2.682304 3.040978 2.923217 3.063044 16 C 2.814312 2.850589 3.379438 3.768664 4.289084 17 O 3.718030 3.296837 3.317238 3.730438 4.660368 18 C 3.778264 3.400617 2.915847 2.859195 3.883378 19 C 2.920076 3.046867 2.723309 2.194175 2.709282 20 H 2.394039 3.364045 3.896061 3.632674 3.324668 21 O 3.337006 3.400605 4.229382 4.826415 5.266742 22 O 4.856862 4.283502 3.504994 3.408481 4.620876 23 H 3.608796 3.885401 3.380691 2.413113 2.623024 6 7 8 9 10 6 C 0.000000 7 H 2.212436 0.000000 8 H 3.470532 2.518137 0.000000 9 H 3.971094 4.313012 2.507159 0.000000 10 H 3.514259 4.887184 4.302978 2.505157 0.000000 11 H 2.176775 4.101457 4.896238 4.305854 2.515664 12 H 2.168311 4.265736 4.611052 3.892484 2.581943 13 H 1.121450 2.476212 4.317238 4.960155 4.232197 14 H 1.127029 2.630016 3.773362 4.399179 4.158074 15 C 2.755181 2.530534 3.335258 3.863624 3.669848 16 C 3.911334 2.930433 3.011293 3.889253 4.456550 17 O 4.700171 4.103847 3.411739 3.470291 4.120037 18 C 4.348557 4.455590 3.882384 3.118274 2.979178 19 C 3.133619 3.651999 3.844742 3.398715 2.584740 20 H 2.713222 2.457709 4.023945 4.821895 4.414825 21 O 4.621566 3.066228 3.208734 4.669056 5.587661 22 O 5.336151 5.605074 4.699751 3.370953 3.143038 23 H 3.373525 4.378366 4.794310 4.065502 2.503688 11 12 13 14 15 11 H 0.000000 12 H 1.796496 0.000000 13 H 2.294576 2.844793 0.000000 14 H 2.945933 2.258317 1.803543 0.000000 15 C 3.146257 4.175916 2.832936 3.820429 0.000000 16 C 4.536698 5.350804 4.136710 4.843249 1.491150 17 O 4.889867 5.665832 5.085920 5.641153 2.362238 18 C 3.960197 4.846138 4.755809 5.343003 2.329126 19 C 2.625854 3.777189 3.381780 4.211071 1.404187 20 H 3.230786 4.400273 2.362850 3.742913 1.093409 21 O 5.587360 6.290319 4.792231 5.420778 2.504269 22 O 4.660616 5.444712 5.809480 6.278231 3.537591 23 H 2.119321 3.593720 3.453820 4.433992 2.233697 16 17 18 19 20 16 C 0.000000 17 O 1.407746 0.000000 18 C 2.277369 1.410005 0.000000 19 C 2.324494 2.357272 1.486255 0.000000 20 H 2.250716 3.340126 3.342673 2.229799 0.000000 21 O 1.220751 2.234366 3.406254 3.532982 2.933990 22 O 3.404805 2.234762 1.220559 2.502207 4.528500 23 H 3.352095 3.348399 2.250939 1.093350 2.696183 21 22 23 21 O 0.000000 22 O 4.438321 0.000000 23 H 4.540967 2.931534 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 -1.319373 -1.348212 0.258993 2 6 0 -0.834930 -0.725417 1.410550 3 6 0 -0.837989 0.670398 1.454329 4 6 0 -1.297698 1.370189 0.340628 5 6 0 -2.367528 0.803590 -0.527966 6 6 0 -2.438883 -0.716281 -0.492576 7 1 0 -1.171478 -2.428832 0.103855 8 1 0 -0.315361 -1.305330 2.188518 9 1 0 -0.341887 1.199931 2.282370 10 1 0 -1.127438 2.455595 0.261967 11 1 0 -2.232373 1.154574 -1.586012 12 1 0 -3.353265 1.225414 -0.183878 13 1 0 -2.491699 -1.124744 -1.535657 14 1 0 -3.392788 -1.023029 0.023337 15 6 0 0.261782 -0.682989 -1.036934 16 6 0 1.440929 -1.149891 -0.252623 17 8 0 2.157219 -0.031038 0.213045 18 6 0 1.491558 1.126874 -0.238894 19 6 0 0.295125 0.720717 -1.021541 20 1 0 -0.154646 -1.307217 -1.832215 21 8 0 1.888730 -2.243476 0.053609 22 8 0 1.998716 2.193454 0.069269 23 1 0 -0.134331 1.388249 -1.773460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591717 0.8588840 0.6513693 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7403020929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002579 0.001060 -0.003289 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510053812584E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001171681 -0.001637077 0.004405380 2 6 0.001452007 0.004470454 -0.003254923 3 6 0.001956067 -0.005086370 -0.002842920 4 6 -0.001328564 0.002616589 0.002352771 5 6 0.000977766 -0.000636828 0.000583907 6 6 0.000584195 0.000328771 0.000249246 7 1 0.000439508 0.000428596 0.001031875 8 1 0.000203151 0.000041022 -0.000031694 9 1 -0.000189671 0.000038836 -0.000267170 10 1 0.000454540 -0.000321568 0.000273364 11 1 0.000359719 -0.000312316 -0.000054791 12 1 -0.000163572 0.000030788 0.000632000 13 1 -0.000668281 -0.000185354 -0.000163447 14 1 0.000236687 0.000331035 -0.000659821 15 6 -0.003117717 0.000772408 -0.002860544 16 6 -0.000166226 0.001511833 0.000952558 17 8 0.000114766 -0.000069844 -0.000057023 18 6 -0.000540267 -0.000534221 0.000777609 19 6 0.000535410 -0.001883164 -0.001541784 20 1 0.001193222 0.000139563 0.000573541 21 8 -0.000257281 -0.000043973 -0.000501196 22 8 0.000098304 -0.000021954 -0.000026910 23 1 -0.001002083 0.000022774 0.000429973 ------------------------------------------------------------------- Cartesian Forces: Max 0.005086370 RMS 0.001456913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065678 RMS 0.000560598 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 --- -0.04989 0.00123 0.00297 0.00877 0.01149 Eigenvalues --- 0.01231 0.01341 0.01593 0.01611 0.01691 Eigenvalues --- 0.02040 0.02157 0.02256 0.02862 0.03118 Eigenvalues --- 0.03170 0.03313 0.03322 0.03486 0.03500 Eigenvalues --- 0.03623 0.03785 0.04521 0.04594 0.05217 Eigenvalues --- 0.05832 0.06377 0.06870 0.07064 0.07083 Eigenvalues --- 0.08978 0.09641 0.10332 0.10505 0.10532 Eigenvalues --- 0.13222 0.14561 0.16304 0.17013 0.22612 Eigenvalues --- 0.24849 0.25752 0.30217 0.30555 0.32147 Eigenvalues --- 0.32233 0.32793 0.33881 0.34139 0.34868 Eigenvalues --- 0.35632 0.35891 0.37606 0.37689 0.39477 Eigenvalues --- 0.39978 0.41001 0.41279 0.51464 0.57000 Eigenvalues --- 0.68338 1.18467 1.192991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R12 R4 R5 R13 D89 1 0.45348 0.44594 0.22313 0.21849 0.17304 D91 D45 A57 D37 D86 1 -0.15017 0.13084 0.12569 -0.12407 0.12351 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05502 -0.10176 0.00221 -0.04989 2 R2 0.01913 -0.01815 0.00031 0.00123 3 R3 0.00617 -0.00660 0.00122 0.00297 4 R4 -0.22508 0.44594 0.00009 0.00877 5 R5 0.12001 0.22313 0.00029 0.01149 6 R6 -0.03153 0.06679 -0.00008 0.01231 7 R7 -0.00240 0.00363 0.00051 0.01341 8 R8 0.05108 -0.10732 0.00001 0.01593 9 R9 -0.00244 0.00373 -0.00010 0.01611 10 R10 0.01847 -0.01041 -0.00044 0.01691 11 R11 0.00620 -0.00761 -0.00022 0.02040 12 R12 -0.23004 0.45348 0.00015 0.02157 13 R13 0.10001 0.21849 0.00008 0.02256 14 R14 0.00078 0.00716 0.00000 0.02862 15 R15 -0.00200 -0.00092 -0.00017 0.03118 16 R16 -0.00234 0.00319 0.00011 0.03170 17 R17 -0.00181 -0.00138 -0.00018 0.03313 18 R18 -0.00246 0.00339 -0.00019 0.03322 19 R19 0.00540 -0.00759 -0.00022 0.03486 20 R20 0.06461 -0.09234 0.00040 0.03500 21 R21 0.01751 -0.01556 -0.00069 0.03623 22 R22 -0.00150 0.00515 0.00013 0.03785 23 R23 0.00072 -0.00163 -0.00007 0.04521 24 R24 -0.00230 0.00472 0.00033 0.04594 25 R25 0.00503 -0.00322 -0.00004 0.05217 26 R26 0.00074 -0.00141 -0.00013 0.05832 27 R27 0.01445 -0.02142 0.00005 0.06377 28 A1 -0.04732 0.02016 0.00068 0.06870 29 A2 -0.00773 0.02140 -0.00080 0.07064 30 A3 0.13576 -0.03901 0.00048 0.07083 31 A4 0.12919 -0.06819 0.00162 0.08978 32 A5 -0.00602 0.01342 0.00037 0.09641 33 A6 0.01723 -0.05236 0.00036 0.10332 34 A7 0.01718 -0.04013 0.00023 0.10505 35 A8 0.00226 -0.05114 -0.00015 0.10532 36 A9 0.00741 -0.02735 0.00025 0.13222 37 A10 -0.01914 0.02181 0.00001 0.14561 38 A11 -0.00583 0.01273 0.00063 0.16304 39 A12 0.02657 -0.03446 -0.00032 0.17013 40 A13 -0.02369 0.02825 -0.00039 0.22612 41 A14 0.02817 -0.03573 -0.00048 0.24849 42 A15 -0.00285 0.00883 -0.00105 0.25752 43 A16 -0.03649 0.01365 0.00020 0.30217 44 A17 -0.01289 0.02455 0.00056 0.30555 45 A18 0.13159 -0.03839 -0.00001 0.32147 46 A19 0.12955 -0.06918 -0.00007 0.32233 47 A20 -0.00344 0.01034 -0.00091 0.32793 48 A21 0.00606 -0.06388 0.00019 0.33881 49 A22 -0.00790 -0.04909 0.00010 0.34139 50 A23 0.01784 -0.04508 0.00122 0.34868 51 A24 0.03280 -0.02186 0.00005 0.35632 52 A25 -0.01861 0.01722 0.00057 0.35891 53 A26 0.00323 0.00988 -0.00122 0.37606 54 A27 0.00319 -0.01644 0.00041 0.37689 55 A28 0.00438 0.00622 -0.00099 0.39477 56 A29 0.00484 -0.01863 -0.00056 0.39978 57 A30 0.00454 -0.00027 -0.00080 0.41001 58 A31 -0.01846 0.01582 -0.00281 0.41279 59 A32 0.00280 0.00697 -0.00462 0.51464 60 A33 0.00430 -0.01761 0.00085 0.57000 61 A34 0.00365 0.00890 0.00294 0.68338 62 A35 0.00525 -0.01858 0.00003 1.18467 63 A36 0.00390 0.00228 0.00023 1.19299 64 A37 0.01168 -0.04882 0.000001000.00000 65 A38 -0.01948 -0.01076 0.000001000.00000 66 A39 0.16847 -0.08989 0.000001000.00000 67 A40 -0.01194 0.02330 0.000001000.00000 68 A41 -0.01897 0.02486 0.000001000.00000 69 A42 -0.05902 0.03130 0.000001000.00000 70 A43 0.00733 -0.01726 0.000001000.00000 71 A44 -0.00466 0.01283 0.000001000.00000 72 A45 -0.00267 0.00442 0.000001000.00000 73 A46 0.00808 -0.00591 0.000001000.00000 74 A47 0.00618 -0.01159 0.000001000.00000 75 A48 -0.00194 0.00327 0.000001000.00000 76 A49 -0.00430 0.00853 0.000001000.00000 77 A50 0.01724 -0.01386 0.000001000.00000 78 A51 -0.01514 -0.03384 0.000001000.00000 79 A52 0.15932 -0.09423 0.000001000.00000 80 A53 -0.00964 0.01166 0.000001000.00000 81 A54 -0.06480 0.03115 0.000001000.00000 82 A55 -0.00698 0.02606 0.000001000.00000 83 A56 -0.16079 0.11991 0.000001000.00000 84 A57 -0.15489 0.12569 0.000001000.00000 85 D1 -0.15909 0.11261 0.000001000.00000 86 D2 -0.17217 0.11550 0.000001000.00000 87 D3 0.01629 -0.04696 0.000001000.00000 88 D4 0.00320 -0.04408 0.000001000.00000 89 D5 -0.06911 0.03291 0.000001000.00000 90 D6 -0.08220 0.03579 0.000001000.00000 91 D7 -0.07725 0.02184 0.000001000.00000 92 D8 -0.09034 0.02473 0.000001000.00000 93 D9 0.14786 -0.10058 0.000001000.00000 94 D10 0.14102 -0.07143 0.000001000.00000 95 D11 0.14949 -0.07499 0.000001000.00000 96 D12 -0.02058 0.05448 0.000001000.00000 97 D13 -0.02741 0.08364 0.000001000.00000 98 D14 -0.01894 0.08007 0.000001000.00000 99 D15 -0.01016 -0.02863 0.000001000.00000 100 D16 -0.01700 0.00053 0.000001000.00000 101 D17 -0.00852 -0.00304 0.000001000.00000 102 D18 -0.00178 -0.00070 0.000001000.00000 103 D19 -0.00862 0.02845 0.000001000.00000 104 D20 -0.00014 0.02489 0.000001000.00000 105 D21 0.00929 0.00480 0.000001000.00000 106 D22 0.02357 0.00353 0.000001000.00000 107 D23 0.02237 0.00944 0.000001000.00000 108 D24 -0.00899 0.00774 0.000001000.00000 109 D25 0.00529 0.00646 0.000001000.00000 110 D26 0.00410 0.01238 0.000001000.00000 111 D27 -0.01130 0.00101 0.000001000.00000 112 D28 0.00298 -0.00027 0.000001000.00000 113 D29 0.00179 0.00565 0.000001000.00000 114 D30 0.01775 0.01632 0.000001000.00000 115 D31 0.01151 -0.00847 0.000001000.00000 116 D32 -0.00022 0.02014 0.000001000.00000 117 D33 0.00395 -0.00339 0.000001000.00000 118 D34 -0.00668 -0.01344 0.000001000.00000 119 D35 0.01368 -0.00145 0.000001000.00000 120 D36 0.00305 -0.01149 0.000001000.00000 121 D37 0.16437 -0.12407 0.000001000.00000 122 D38 -0.01610 0.04325 0.000001000.00000 123 D39 0.08315 -0.02775 0.000001000.00000 124 D40 0.11084 -0.01705 0.000001000.00000 125 D41 0.17808 -0.11838 0.000001000.00000 126 D42 -0.00239 0.04895 0.000001000.00000 127 D43 0.09686 -0.02206 0.000001000.00000 128 D44 0.12455 -0.01135 0.000001000.00000 129 D45 -0.16253 0.13084 0.000001000.00000 130 D46 -0.15716 0.10250 0.000001000.00000 131 D47 -0.16606 0.10674 0.000001000.00000 132 D48 0.01303 -0.03321 0.000001000.00000 133 D49 0.01840 -0.06155 0.000001000.00000 134 D50 0.00949 -0.05731 0.000001000.00000 135 D51 -0.00966 0.04876 0.000001000.00000 136 D52 -0.00429 0.02041 0.000001000.00000 137 D53 -0.01319 0.02466 0.000001000.00000 138 D54 -0.02147 0.02219 0.000001000.00000 139 D55 -0.01610 -0.00616 0.000001000.00000 140 D56 -0.02501 -0.00191 0.000001000.00000 141 D57 -0.04704 -0.00914 0.000001000.00000 142 D58 -0.03598 -0.00426 0.000001000.00000 143 D59 -0.05753 -0.01119 0.000001000.00000 144 D60 -0.02695 -0.00837 0.000001000.00000 145 D61 -0.01589 -0.00349 0.000001000.00000 146 D62 -0.03744 -0.01042 0.000001000.00000 147 D63 -0.02671 -0.00206 0.000001000.00000 148 D64 -0.01565 0.00282 0.000001000.00000 149 D65 -0.03720 -0.00411 0.000001000.00000 150 D66 -0.06157 -0.01721 0.000001000.00000 151 D67 -0.03774 0.01224 0.000001000.00000 152 D68 -0.02744 -0.01694 0.000001000.00000 153 D69 0.00780 -0.01919 0.000001000.00000 154 D70 0.01501 -0.04718 0.000001000.00000 155 D71 0.00520 -0.04416 0.000001000.00000 156 D72 0.00186 0.01106 0.000001000.00000 157 D73 0.00907 -0.01693 0.000001000.00000 158 D74 -0.00073 -0.01392 0.000001000.00000 159 D75 0.01250 0.00363 0.000001000.00000 160 D76 0.01971 -0.02436 0.000001000.00000 161 D77 0.00991 -0.02135 0.000001000.00000 162 D78 0.01746 -0.03337 0.000001000.00000 163 D79 0.02226 -0.04465 0.000001000.00000 164 D80 -0.00284 -0.05731 0.000001000.00000 165 D81 0.00196 -0.06859 0.000001000.00000 166 D82 -0.18401 0.09649 0.000001000.00000 167 D83 -0.17921 0.08521 0.000001000.00000 168 D84 0.01351 0.00193 0.000001000.00000 169 D85 -0.00024 -0.03710 0.000001000.00000 170 D86 -0.18189 0.12351 0.000001000.00000 171 D87 0.01364 0.05146 0.000001000.00000 172 D88 -0.00011 0.01243 0.000001000.00000 173 D89 -0.18177 0.17304 0.000001000.00000 174 D90 0.19267 -0.11114 0.000001000.00000 175 D91 0.17892 -0.15017 0.000001000.00000 176 D92 -0.00274 0.01044 0.000001000.00000 177 D93 0.11155 -0.10767 0.000001000.00000 178 D94 -0.08990 0.07483 0.000001000.00000 179 D95 0.00472 0.07986 0.000001000.00000 180 D96 0.00091 0.08881 0.000001000.00000 181 D97 -0.00469 -0.07211 0.000001000.00000 182 D98 0.00031 -0.08946 0.000001000.00000 183 D99 0.01270 0.01106 0.000001000.00000 184 D100 0.00298 0.03624 0.000001000.00000 185 D101 0.19058 -0.11540 0.000001000.00000 186 D102 0.00641 0.03297 0.000001000.00000 187 D103 -0.00331 0.05814 0.000001000.00000 188 D104 0.18428 -0.09349 0.000001000.00000 189 D105 0.13005 -0.08307 0.000001000.00000 190 D106 -0.07716 0.09398 0.000001000.00000 RFO step: Lambda0=9.737688550D-05 Lambda=-6.79835333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02811352 RMS(Int)= 0.00057091 Iteration 2 RMS(Cart)= 0.00067903 RMS(Int)= 0.00016946 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00016946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00407 0.00000 -0.01504 -0.01512 2.62282 R2 2.81404 0.00066 0.00000 0.00780 0.00782 2.82186 R3 2.08186 0.00023 0.00000 0.00013 0.00013 2.08199 R4 4.06269 0.00145 0.00000 0.01471 0.01454 4.07724 R5 4.52408 0.00077 0.00000 0.01964 0.01968 4.54376 R6 2.63901 0.00305 0.00000 -0.00039 -0.00041 2.63860 R7 2.07997 -0.00009 0.00000 0.00029 0.00029 2.08026 R8 2.63301 -0.00391 0.00000 -0.00399 -0.00394 2.62908 R9 2.08057 -0.00015 0.00000 -0.00053 -0.00053 2.08004 R10 2.81564 -0.00011 0.00000 0.00053 0.00060 2.81625 R11 2.08152 0.00023 0.00000 0.00228 0.00228 2.08380 R12 4.14639 0.00102 0.00000 -0.03487 -0.03499 4.11140 R13 4.56012 0.00046 0.00000 0.00294 0.00300 4.56313 R14 2.87608 0.00066 0.00000 0.00461 0.00472 2.88080 R15 2.12199 0.00009 0.00000 -0.00062 -0.00062 2.12136 R16 2.12794 0.00001 0.00000 0.00008 0.00008 2.12802 R17 2.11923 0.00008 0.00000 0.00048 0.00048 2.11972 R18 2.12978 0.00002 0.00000 -0.00085 -0.00085 2.12893 R19 2.81787 0.00070 0.00000 -0.00308 -0.00304 2.81482 R20 2.65353 0.00176 0.00000 0.01164 0.01143 2.66496 R21 2.06624 -0.00026 0.00000 0.00326 0.00341 2.06965 R22 2.66025 0.00046 0.00000 0.00232 0.00247 2.66273 R23 2.30689 -0.00008 0.00000 -0.00052 -0.00052 2.30636 R24 2.66452 0.00047 0.00000 -0.00014 -0.00008 2.66444 R25 2.80861 0.00074 0.00000 0.00520 0.00509 2.81371 R26 2.30652 -0.00003 0.00000 -0.00030 -0.00030 2.30623 R27 2.06613 -0.00068 0.00000 -0.00183 -0.00172 2.06441 A1 2.08050 -0.00027 0.00000 0.00041 0.00057 2.08107 A2 2.10273 -0.00002 0.00000 -0.00088 -0.00114 2.10159 A3 1.67497 0.00023 0.00000 0.01702 0.01713 1.69210 A4 2.14612 0.00009 0.00000 0.01844 0.01794 2.16407 A5 2.03321 0.00014 0.00000 0.00115 0.00128 2.03449 A6 1.68844 0.00007 0.00000 -0.02216 -0.02240 1.66604 A7 1.48833 0.00015 0.00000 -0.03982 -0.03978 1.44855 A8 1.69098 0.00007 0.00000 0.00263 0.00266 1.69364 A9 1.39842 0.00020 0.00000 0.02007 0.02025 1.41867 A10 2.06125 0.00006 0.00000 0.00233 0.00219 2.06345 A11 2.10811 -0.00012 0.00000 0.00085 0.00093 2.10904 A12 2.10074 0.00006 0.00000 -0.00242 -0.00239 2.09835 A13 2.06879 0.00041 0.00000 0.00052 0.00049 2.06928 A14 2.09823 -0.00014 0.00000 -0.00194 -0.00195 2.09628 A15 2.10396 -0.00027 0.00000 0.00111 0.00111 2.10507 A16 2.10816 -0.00019 0.00000 -0.00682 -0.00696 2.10120 A17 2.09554 0.00002 0.00000 -0.00444 -0.00458 2.09096 A18 1.67905 0.00012 0.00000 0.00447 0.00456 1.68362 A19 2.14713 -0.00010 0.00000 0.00281 0.00260 2.14973 A20 2.03094 0.00001 0.00000 0.00300 0.00295 2.03389 A21 1.61758 0.00042 0.00000 0.01881 0.01863 1.63621 A22 1.40837 0.00055 0.00000 0.03055 0.03048 1.43885 A23 1.70634 -0.00005 0.00000 0.00186 0.00192 1.70826 A24 1.42583 0.00004 0.00000 -0.00742 -0.00724 1.41859 A25 1.98216 -0.00019 0.00000 -0.00192 -0.00212 1.98004 A26 1.92197 -0.00008 0.00000 -0.00065 -0.00059 1.92138 A27 1.88384 -0.00004 0.00000 -0.00504 -0.00499 1.87886 A28 1.91739 0.00022 0.00000 0.00351 0.00352 1.92091 A29 1.90281 0.00008 0.00000 0.00033 0.00042 1.90323 A30 1.85063 0.00002 0.00000 0.00405 0.00401 1.85464 A31 1.98261 0.00001 0.00000 -0.00005 -0.00035 1.98226 A32 1.92866 -0.00006 0.00000 -0.00413 -0.00403 1.92463 A33 1.86478 0.00005 0.00000 0.00589 0.00596 1.87074 A34 1.92230 0.00009 0.00000 -0.00115 -0.00111 1.92119 A35 1.89877 -0.00007 0.00000 0.00127 0.00139 1.90016 A36 1.86166 -0.00002 0.00000 -0.00161 -0.00165 1.86001 A37 1.73923 0.00008 0.00000 -0.00249 -0.00223 1.73700 A38 1.89671 -0.00034 0.00000 -0.00656 -0.00698 1.88973 A39 1.55248 -0.00022 0.00000 0.00276 0.00282 1.55530 A40 1.86342 0.00015 0.00000 0.00489 0.00480 1.86822 A41 2.10015 -0.00016 0.00000 0.00440 0.00437 2.10452 A42 2.19904 0.00026 0.00000 -0.00610 -0.00596 2.19308 A43 1.90444 -0.00038 0.00000 -0.00368 -0.00400 1.90044 A44 2.34972 0.00013 0.00000 0.00357 0.00372 2.35343 A45 2.02903 0.00025 0.00000 0.00010 0.00025 2.02927 A46 1.88225 0.00065 0.00000 0.00493 0.00446 1.88671 A47 1.90118 -0.00012 0.00000 0.00004 -0.00053 1.90065 A48 2.02698 0.00017 0.00000 0.00033 0.00058 2.02756 A49 2.35497 -0.00005 0.00000 -0.00024 0.00001 2.35498 A50 1.86029 -0.00020 0.00000 0.00459 0.00431 1.86459 A51 1.74830 0.00026 0.00000 0.00956 0.00980 1.75810 A52 1.53187 -0.00009 0.00000 0.01854 0.01870 1.55058 A53 1.87347 -0.00031 0.00000 -0.00585 -0.00611 1.86735 A54 2.20615 0.00036 0.00000 -0.00759 -0.00773 2.19842 A55 2.10772 -0.00002 0.00000 -0.00200 -0.00223 2.10549 A56 1.11490 0.00038 0.00000 -0.00137 -0.00147 1.11343 A57 1.13988 0.00031 0.00000 -0.01812 -0.01822 1.12165 D1 -0.59003 -0.00011 0.00000 -0.00248 -0.00253 -0.59256 D2 2.72405 -0.00018 0.00000 -0.00723 -0.00712 2.71693 D3 2.94921 0.00026 0.00000 -0.00468 -0.00484 2.94437 D4 -0.01989 0.00020 0.00000 -0.00943 -0.00944 -0.02933 D5 1.17563 0.00004 0.00000 -0.01818 -0.01842 1.15721 D6 -1.79347 -0.00002 0.00000 -0.02293 -0.02302 -1.81649 D7 1.23346 -0.00006 0.00000 -0.04437 -0.04480 1.18866 D8 -1.73564 -0.00012 0.00000 -0.04913 -0.04940 -1.78504 D9 0.64767 -0.00009 0.00000 -0.01746 -0.01740 0.63026 D10 2.81827 -0.00001 0.00000 -0.02226 -0.02228 2.79599 D11 -1.44617 -0.00004 0.00000 -0.02300 -0.02299 -1.46916 D12 -2.87607 -0.00048 0.00000 -0.01579 -0.01571 -2.89178 D13 -0.70547 -0.00040 0.00000 -0.02059 -0.02058 -0.72606 D14 1.31328 -0.00043 0.00000 -0.02134 -0.02130 1.29198 D15 -1.11024 -0.00033 0.00000 -0.02432 -0.02428 -1.13452 D16 1.06036 -0.00026 0.00000 -0.02912 -0.02915 1.03121 D17 3.07912 -0.00028 0.00000 -0.02986 -0.02987 3.04925 D18 -1.54096 -0.00020 0.00000 -0.01443 -0.01431 -1.55527 D19 0.62964 -0.00012 0.00000 -0.01923 -0.01919 0.61046 D20 2.64840 -0.00015 0.00000 -0.01998 -0.01990 2.62849 D21 0.93016 0.00036 0.00000 0.04451 0.04433 0.97448 D22 -1.01571 0.00027 0.00000 0.04227 0.04218 -0.97353 D23 3.03520 0.00016 0.00000 0.04931 0.04912 3.08432 D24 3.03190 0.00015 0.00000 0.04408 0.04382 3.07572 D25 1.08604 0.00005 0.00000 0.04184 0.04168 1.12772 D26 -1.14625 -0.00005 0.00000 0.04888 0.04862 -1.09763 D27 -1.19488 0.00032 0.00000 0.04137 0.04128 -1.15360 D28 -3.14074 0.00023 0.00000 0.03913 0.03913 -3.10161 D29 0.91016 0.00012 0.00000 0.04617 0.04607 0.95623 D30 -0.12622 0.00019 0.00000 0.05729 0.05763 -0.06859 D31 2.00308 -0.00001 0.00000 0.03508 0.03509 2.03816 D32 -2.22143 0.00007 0.00000 0.04213 0.04185 -2.17959 D33 -0.02191 0.00004 0.00000 0.00246 0.00240 -0.01952 D34 -2.99715 0.00005 0.00000 0.00447 0.00459 -2.99256 D35 2.94795 0.00009 0.00000 0.00753 0.00730 2.95525 D36 -0.02729 0.00009 0.00000 0.00954 0.00950 -0.01779 D37 0.55537 0.00031 0.00000 0.01733 0.01736 0.57274 D38 -2.92781 -0.00023 0.00000 -0.01022 -0.00998 -2.93779 D39 -1.13522 -0.00021 0.00000 -0.00634 -0.00603 -1.14125 D40 -1.17891 -0.00023 0.00000 -0.02192 -0.02166 -1.20057 D41 -2.75314 0.00032 0.00000 0.01501 0.01486 -2.73828 D42 0.04686 -0.00023 0.00000 -0.01254 -0.01248 0.03438 D43 1.83945 -0.00021 0.00000 -0.00866 -0.00854 1.83091 D44 1.79576 -0.00023 0.00000 -0.02424 -0.02417 1.77160 D45 -0.44899 -0.00029 0.00000 -0.03399 -0.03396 -0.48296 D46 -2.60759 -0.00037 0.00000 -0.03670 -0.03658 -2.64416 D47 1.66279 -0.00033 0.00000 -0.03835 -0.03826 1.62454 D48 3.02210 0.00024 0.00000 -0.00610 -0.00615 3.01595 D49 0.86351 0.00015 0.00000 -0.00881 -0.00876 0.85475 D50 -1.14930 0.00020 0.00000 -0.01047 -0.01044 -1.15974 D51 1.27622 0.00008 0.00000 -0.01822 -0.01835 1.25786 D52 -0.88237 0.00000 0.00000 -0.02093 -0.02097 -0.90334 D53 -2.89518 0.00004 0.00000 -0.02258 -0.02265 -2.91783 D54 1.69841 -0.00011 0.00000 -0.01353 -0.01375 1.68466 D55 -0.46018 -0.00019 0.00000 -0.01624 -0.01637 -0.47655 D56 -2.47299 -0.00015 0.00000 -0.01790 -0.01805 -2.49104 D57 0.99809 -0.00024 0.00000 0.02965 0.02970 1.02779 D58 -0.95108 0.00006 0.00000 0.03084 0.03112 -0.91996 D59 -3.06063 0.00007 0.00000 0.02884 0.02896 -3.03167 D60 -1.12019 -0.00012 0.00000 0.03309 0.03310 -1.08709 D61 -3.06936 0.00017 0.00000 0.03428 0.03452 -3.03484 D62 1.10427 0.00019 0.00000 0.03228 0.03236 1.13663 D63 3.11976 -0.00020 0.00000 0.02648 0.02642 -3.13700 D64 1.17059 0.00009 0.00000 0.02767 0.02785 1.19843 D65 -0.93897 0.00011 0.00000 0.02567 0.02569 -0.91328 D66 0.09603 0.00008 0.00000 0.03437 0.03456 0.13059 D67 -2.01242 -0.00003 0.00000 0.02193 0.02194 -1.99047 D68 2.20081 0.00011 0.00000 0.02463 0.02471 2.22552 D69 -0.13146 0.00026 0.00000 0.03381 0.03383 -0.09763 D70 -2.30549 0.00026 0.00000 0.04021 0.04027 -2.26522 D71 1.94300 0.00028 0.00000 0.04207 0.04209 1.98508 D72 2.02963 0.00018 0.00000 0.03425 0.03421 2.06384 D73 -0.14440 0.00019 0.00000 0.04065 0.04065 -0.10375 D74 -2.17910 0.00020 0.00000 0.04250 0.04246 -2.13664 D75 -2.23257 0.00037 0.00000 0.04126 0.04125 -2.19132 D76 1.87658 0.00037 0.00000 0.04765 0.04769 1.92428 D77 -0.15811 0.00039 0.00000 0.04951 0.04951 -0.10861 D78 -1.97442 0.00026 0.00000 0.00080 0.00121 -1.97321 D79 1.16589 0.00034 0.00000 -0.00765 -0.00739 1.15849 D80 -0.00254 -0.00003 0.00000 -0.00583 -0.00579 -0.00833 D81 3.13777 0.00004 0.00000 -0.01428 -0.01440 3.12337 D82 2.65993 0.00051 0.00000 -0.00192 -0.00172 2.65822 D83 -0.48294 0.00058 0.00000 -0.01036 -0.01032 -0.49327 D84 0.00589 -0.00013 0.00000 -0.04104 -0.04100 -0.03511 D85 1.86676 -0.00005 0.00000 -0.03077 -0.03070 1.83606 D86 -1.73491 -0.00001 0.00000 -0.06582 -0.06562 -1.80053 D87 -1.85561 -0.00015 0.00000 -0.03766 -0.03768 -1.89329 D88 0.00526 -0.00007 0.00000 -0.02738 -0.02738 -0.02212 D89 2.68678 -0.00003 0.00000 -0.06243 -0.06230 2.62447 D90 1.80014 -0.00058 0.00000 -0.04587 -0.04593 1.75421 D91 -2.62217 -0.00050 0.00000 -0.03559 -0.03563 -2.65781 D92 0.05935 -0.00046 0.00000 -0.07064 -0.07056 -0.01121 D93 1.75537 -0.00005 0.00000 -0.00086 -0.00051 1.75487 D94 -1.96329 0.00054 0.00000 0.00789 0.00829 -1.95500 D95 -0.00143 0.00012 0.00000 0.03838 0.03851 0.03708 D96 3.14118 0.00006 0.00000 0.04508 0.04531 -3.09669 D97 0.00470 -0.00016 0.00000 -0.05536 -0.05562 -0.05091 D98 -3.12703 -0.00013 0.00000 -0.06680 -0.06713 3.08903 D99 1.93256 -0.00006 0.00000 0.05912 0.05873 1.99129 D100 -0.00634 0.00015 0.00000 0.05207 0.05202 0.04567 D101 -2.71901 -0.00002 0.00000 0.08643 0.08636 -2.63265 D102 -1.22153 -0.00010 0.00000 0.07363 0.07333 -1.14821 D103 3.12275 0.00011 0.00000 0.06658 0.06661 -3.09383 D104 0.41008 -0.00006 0.00000 0.10095 0.10096 0.51103 D105 1.90311 -0.00025 0.00000 0.01837 0.01798 1.92109 D106 -1.75429 -0.00025 0.00000 -0.02210 -0.02245 -1.77673 Item Value Threshold Converged? Maximum Force 0.004066 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.180951 0.001800 NO RMS Displacement 0.028166 0.001200 NO Predicted change in Energy=-3.389445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319927 1.358642 0.278183 2 6 0 0.910967 0.694893 1.426468 3 6 0 0.942026 -0.701046 1.428846 4 6 0 1.357612 -1.359075 0.275652 5 6 0 2.389079 -0.749018 -0.610285 6 6 0 2.415568 0.774053 -0.551069 7 1 0 1.138766 2.439399 0.164256 8 1 0 0.425640 1.239814 2.250689 9 1 0 0.495558 -1.261843 2.264152 10 1 0 1.209791 -2.447837 0.182446 11 1 0 2.238823 -1.090635 -1.669010 12 1 0 3.392739 -1.146754 -0.290007 13 1 0 2.387672 1.200262 -1.588272 14 1 0 3.391066 1.104036 -0.094238 15 6 0 -0.284509 0.685694 -0.997779 16 6 0 -1.449702 1.146710 -0.192472 17 8 0 -2.149602 0.020167 0.283424 18 6 0 -1.459345 -1.134715 -0.138227 19 6 0 -0.301827 -0.724324 -0.980069 20 1 0 0.117583 1.309122 -1.803479 21 8 0 -1.895368 2.235878 0.131029 22 8 0 -1.911229 -2.201742 0.244704 23 1 0 0.073125 -1.380438 -1.768957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387937 0.000000 3 C 2.389383 1.396286 0.000000 4 C 2.717979 2.396383 1.391248 0.000000 5 C 2.524816 2.901389 2.500864 1.490295 0.000000 6 C 1.493263 2.486110 2.875292 2.520510 1.524452 7 H 1.101742 2.165265 3.391208 3.806404 3.511296 8 H 2.169021 1.100828 2.170027 3.394638 3.999465 9 H 3.389779 2.168662 1.100710 2.169499 3.480058 10 H 3.809276 3.393175 2.162520 1.102698 2.214753 11 H 3.261118 3.812256 3.380855 2.151815 1.122577 12 H 3.300969 3.535130 3.026402 2.122921 1.126102 13 H 2.156112 3.394806 3.848099 3.329480 2.180860 14 H 2.119703 2.937829 3.402339 3.215380 2.168892 15 C 2.157580 2.703002 3.052203 2.915351 3.058860 16 C 2.817316 2.897906 3.429757 3.791980 4.301696 17 O 3.718760 3.335999 3.374952 3.768677 4.689349 18 C 3.756937 3.378478 2.900064 2.856026 3.896405 19 C 2.924385 3.045729 2.711196 2.175657 2.716308 20 H 2.404454 3.382202 3.894664 3.602740 3.289278 21 O 3.336062 3.453738 4.284933 4.850410 5.274053 22 O 4.808100 4.213294 3.434435 3.375851 4.618881 23 H 3.639761 3.901246 3.382678 2.414703 2.665494 6 7 8 9 10 6 C 0.000000 7 H 2.217046 0.000000 8 H 3.467938 2.510131 0.000000 9 H 3.969481 4.303775 2.502670 0.000000 10 H 3.517459 4.887787 4.300150 2.500042 0.000000 11 H 2.181306 4.127001 4.907410 4.305584 2.515710 12 H 2.170833 4.259958 4.577611 3.864018 2.584820 13 H 1.121706 2.483261 4.311468 4.948053 4.222733 14 H 1.126579 2.631135 3.782972 4.420787 4.177358 15 C 2.738206 2.539984 3.371039 3.878351 3.666727 16 C 3.899715 2.915212 3.081332 3.952236 4.487119 17 O 4.701649 4.084146 3.462592 3.544532 4.169744 18 C 4.339215 4.428992 3.859854 3.099877 2.991891 19 C 3.132636 3.659772 3.850304 3.383744 2.570395 20 H 2.671248 2.488438 4.066446 4.826837 4.387660 21 O 4.602864 3.041133 3.297298 4.743500 5.619772 22 O 5.311288 5.554199 4.618359 3.279361 3.131326 23 H 3.407657 4.411809 4.811189 4.056906 2.497865 11 12 13 14 15 11 H 0.000000 12 H 1.798978 0.000000 13 H 2.297147 2.864286 0.000000 14 H 2.936691 2.259288 1.802276 0.000000 15 C 3.158022 4.169048 2.784603 3.808051 0.000000 16 C 4.559725 5.358985 4.083695 4.841953 1.489540 17 O 4.929925 5.692809 5.048042 5.658305 2.358598 18 C 4.002711 4.854473 4.728032 5.342325 2.330871 19 C 2.657767 3.782123 3.362639 4.214862 1.410235 20 H 3.205710 4.364467 2.282864 3.698548 1.095213 21 O 5.603335 6.291545 4.730003 5.410933 2.504425 22 O 4.703168 5.434243 5.780483 6.257586 3.539388 23 H 2.187287 3.641667 3.471280 4.470574 2.234171 16 17 18 19 20 16 C 0.000000 17 O 1.409056 0.000000 18 C 2.282090 1.409963 0.000000 19 C 2.332101 2.359016 1.488949 0.000000 20 H 2.253464 3.340164 3.351433 2.233564 0.000000 21 O 1.220474 2.235449 3.409326 3.540721 2.941627 22 O 3.408264 2.234995 1.220403 2.504597 4.542829 23 H 3.345263 3.333839 2.251250 1.092438 2.690149 21 22 23 21 O 0.000000 22 O 4.439104 0.000000 23 H 4.534606 2.943982 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 -1.280539 -1.353178 0.327465 2 6 0 -0.830727 -0.664977 1.445685 3 6 0 -0.866709 0.730626 1.420925 4 6 0 -1.328097 1.363804 0.271239 5 6 0 -2.390210 0.732873 -0.562320 6 6 0 -2.408940 -0.788741 -0.471257 7 1 0 -1.099931 -2.435517 0.228685 8 1 0 -0.312532 -1.191586 2.261761 9 1 0 -0.390913 1.309616 2.227121 10 1 0 -1.187845 2.450852 0.150419 11 1 0 -2.281442 1.053238 -1.632701 12 1 0 -3.382431 1.134215 -0.212282 13 1 0 -2.418857 -1.235947 -1.499912 14 1 0 -3.365216 -1.112097 0.028899 15 6 0 0.271920 -0.701864 -1.021910 16 6 0 1.468467 -1.143045 -0.252259 17 8 0 2.181842 -0.005045 0.173757 18 6 0 1.471931 1.139030 -0.244710 19 6 0 0.284810 0.708265 -1.033477 20 1 0 -0.158184 -1.342741 -1.798943 21 8 0 1.930006 -2.224116 0.076107 22 8 0 1.934159 2.214927 0.099056 23 1 0 -0.122151 1.347079 -1.820699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574232 0.8583719 0.6510148 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5760964180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.011964 0.001091 -0.009078 Ang= 1.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511063526044E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003133626 0.001107441 -0.005490193 2 6 -0.001515830 0.000052219 0.004246121 3 6 -0.000188568 -0.002616091 0.000956271 4 6 -0.000685355 -0.000001231 -0.000989321 5 6 0.000419069 0.000730872 0.000730239 6 6 -0.000767366 0.000043003 0.000430120 7 1 0.000648876 0.000460305 0.000380322 8 1 -0.000081373 0.000034774 0.000150774 9 1 -0.000247077 -0.000242181 0.000024117 10 1 0.000573434 0.000271129 -0.000207468 11 1 0.000126755 0.000122561 -0.000005168 12 1 -0.000068262 0.000204739 0.000175328 13 1 -0.000380477 -0.000257562 -0.000046575 14 1 -0.000177492 0.000208063 -0.000286577 15 6 -0.001235014 -0.001982729 -0.002975609 16 6 0.000909938 -0.001326024 0.000641014 17 8 0.000781881 -0.000068303 0.001673026 18 6 -0.000243667 0.001040277 -0.000661412 19 6 -0.000280081 0.003332931 0.000741575 20 1 -0.000092557 -0.000542930 0.001508460 21 8 -0.000595838 -0.000000147 -0.000870185 22 8 -0.000490645 -0.000011523 -0.000737763 23 1 0.000456024 -0.000559594 0.000612906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005490193 RMS 0.001285615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004599876 RMS 0.000520963 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04990 0.00142 0.00340 0.00893 0.01165 Eigenvalues --- 0.01242 0.01422 0.01595 0.01614 0.01735 Eigenvalues --- 0.02042 0.02161 0.02258 0.02876 0.03116 Eigenvalues --- 0.03171 0.03314 0.03324 0.03490 0.03505 Eigenvalues --- 0.03631 0.03795 0.04538 0.04596 0.05225 Eigenvalues --- 0.05845 0.06383 0.06873 0.07066 0.07085 Eigenvalues --- 0.08975 0.09646 0.10353 0.10507 0.10543 Eigenvalues --- 0.13251 0.14569 0.16344 0.17016 0.22605 Eigenvalues --- 0.24912 0.25798 0.30224 0.30579 0.32147 Eigenvalues --- 0.32233 0.32859 0.33881 0.34141 0.34872 Eigenvalues --- 0.35646 0.35895 0.37624 0.37711 0.39535 Eigenvalues --- 0.39972 0.41002 0.41295 0.51472 0.57013 Eigenvalues --- 0.68355 1.18467 1.193001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: R12 R4 R5 R13 D89 1 0.45363 0.44653 0.22243 0.21847 0.17350 D91 D45 A57 D86 D37 1 -0.14903 0.13053 0.12560 0.12442 -0.12416 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05646 -0.10191 -0.00010 -0.04990 2 R2 0.01872 -0.01743 -0.00011 0.00142 3 R3 0.00637 -0.00658 0.00015 0.00340 4 R4 -0.23386 0.44653 0.00028 0.00893 5 R5 0.10906 0.22243 0.00052 0.01165 6 R6 -0.03196 0.06659 -0.00021 0.01242 7 R7 -0.00252 0.00361 -0.00121 0.01422 8 R8 0.05272 -0.10672 0.00001 0.01595 9 R9 -0.00250 0.00375 0.00016 0.01614 10 R10 0.01964 -0.01144 -0.00109 0.01735 11 R11 0.00625 -0.00767 -0.00007 0.02042 12 R12 -0.23650 0.45363 -0.00006 0.02161 13 R13 0.09005 0.21847 -0.00003 0.02258 14 R14 0.00071 0.00702 0.00002 0.02876 15 R15 -0.00198 -0.00089 -0.00026 0.03116 16 R16 -0.00243 0.00318 -0.00075 0.03171 17 R17 -0.00183 -0.00137 -0.00028 0.03314 18 R18 -0.00252 0.00338 0.00004 0.03324 19 R19 0.00562 -0.00710 -0.00048 0.03490 20 R20 0.06492 -0.09258 -0.00025 0.03505 21 R21 0.01725 -0.01565 -0.00024 0.03631 22 R22 -0.00182 0.00555 0.00065 0.03795 23 R23 0.00071 -0.00161 0.00047 0.04538 24 R24 -0.00206 0.00452 0.00018 0.04596 25 R25 0.00523 -0.00385 -0.00004 0.05225 26 R26 0.00072 -0.00139 -0.00067 0.05845 27 R27 0.01529 -0.02212 0.00005 0.06383 28 A1 -0.04638 0.01963 0.00002 0.06873 29 A2 -0.00990 0.02279 0.00014 0.07066 30 A3 0.13281 -0.03987 -0.00011 0.07085 31 A4 0.12668 -0.06912 0.00082 0.08975 32 A5 -0.00549 0.01215 0.00034 0.09646 33 A6 0.02006 -0.05207 -0.00026 0.10353 34 A7 0.02119 -0.03904 -0.00025 0.10507 35 A8 0.00492 -0.05031 0.00016 0.10543 36 A9 0.00815 -0.02749 -0.00016 0.13251 37 A10 -0.02009 0.02140 0.00008 0.14569 38 A11 -0.00546 0.01280 0.00072 0.16344 39 A12 0.02735 -0.03416 -0.00034 0.17016 40 A13 -0.02371 0.02922 -0.00043 0.22605 41 A14 0.02873 -0.03618 0.00127 0.24912 42 A15 -0.00316 0.00839 -0.00045 0.25798 43 A16 -0.03945 0.01598 -0.00055 0.30224 44 A17 -0.01353 0.02470 -0.00082 0.30579 45 A18 0.12957 -0.03837 0.00007 0.32147 46 A19 0.12824 -0.06809 0.00040 0.32233 47 A20 -0.00482 0.01216 0.00308 0.32859 48 A21 0.00797 -0.06446 -0.00077 0.33881 49 A22 -0.00715 -0.05048 0.00041 0.34141 50 A23 0.02030 -0.04518 -0.00158 0.34872 51 A24 0.03573 -0.02199 0.00106 0.35646 52 A25 -0.01826 0.01645 -0.00077 0.35895 53 A26 0.00297 0.00973 0.00032 0.37624 54 A27 0.00351 -0.01583 -0.00118 0.37711 55 A28 0.00407 0.00650 0.00309 0.39535 56 A29 0.00465 -0.01846 0.00063 0.39972 57 A30 0.00454 -0.00039 0.00078 0.41002 58 A31 -0.01914 0.01708 0.00222 0.41295 59 A32 0.00284 0.00704 0.00193 0.51472 60 A33 0.00442 -0.01835 -0.00228 0.57013 61 A34 0.00404 0.00828 0.00101 0.68355 62 A35 0.00528 -0.01859 -0.00003 1.18467 63 A36 0.00404 0.00245 -0.00029 1.19300 64 A37 0.01421 -0.04782 0.000001000.00000 65 A38 -0.01813 -0.01053 0.000001000.00000 66 A39 0.16675 -0.09057 0.000001000.00000 67 A40 -0.01171 0.02180 0.000001000.00000 68 A41 -0.01997 0.02528 0.000001000.00000 69 A42 -0.05800 0.03121 0.000001000.00000 70 A43 0.00721 -0.01736 0.000001000.00000 71 A44 -0.00480 0.01282 0.000001000.00000 72 A45 -0.00237 0.00445 0.000001000.00000 73 A46 0.00808 -0.00737 0.000001000.00000 74 A47 0.00644 -0.01331 0.000001000.00000 75 A48 -0.00190 0.00401 0.000001000.00000 76 A49 -0.00454 0.00927 0.000001000.00000 77 A50 0.01735 -0.01370 0.000001000.00000 78 A51 -0.01227 -0.03456 0.000001000.00000 79 A52 0.15828 -0.09491 0.000001000.00000 80 A53 -0.01004 0.01273 0.000001000.00000 81 A54 -0.06781 0.03279 0.000001000.00000 82 A55 -0.01066 0.02924 0.000001000.00000 83 A56 -0.16006 0.12020 0.000001000.00000 84 A57 -0.15365 0.12560 0.000001000.00000 85 D1 -0.15937 0.11248 0.000001000.00000 86 D2 -0.17406 0.11551 0.000001000.00000 87 D3 0.01879 -0.04644 0.000001000.00000 88 D4 0.00409 -0.04340 0.000001000.00000 89 D5 -0.06791 0.03252 0.000001000.00000 90 D6 -0.08261 0.03556 0.000001000.00000 91 D7 -0.07642 0.02408 0.000001000.00000 92 D8 -0.09112 0.02711 0.000001000.00000 93 D9 0.14871 -0.10041 0.000001000.00000 94 D10 0.14207 -0.07135 0.000001000.00000 95 D11 0.15080 -0.07502 0.000001000.00000 96 D12 -0.02325 0.05481 0.000001000.00000 97 D13 -0.02990 0.08387 0.000001000.00000 98 D14 -0.02116 0.08020 0.000001000.00000 99 D15 -0.00816 -0.02736 0.000001000.00000 100 D16 -0.01480 0.00169 0.000001000.00000 101 D17 -0.00607 -0.00198 0.000001000.00000 102 D18 -0.00106 -0.00085 0.000001000.00000 103 D19 -0.00771 0.02820 0.000001000.00000 104 D20 0.00103 0.02453 0.000001000.00000 105 D21 0.00776 0.00449 0.000001000.00000 106 D22 0.02027 0.00399 0.000001000.00000 107 D23 0.01966 0.00940 0.000001000.00000 108 D24 -0.01156 0.00704 0.000001000.00000 109 D25 0.00095 0.00654 0.000001000.00000 110 D26 0.00033 0.01196 0.000001000.00000 111 D27 -0.01253 0.00091 0.000001000.00000 112 D28 -0.00002 0.00041 0.000001000.00000 113 D29 -0.00063 0.00582 0.000001000.00000 114 D30 0.01879 0.01413 0.000001000.00000 115 D31 0.00930 -0.00723 0.000001000.00000 116 D32 -0.00330 0.02085 0.000001000.00000 117 D33 0.00288 -0.00211 0.000001000.00000 118 D34 -0.00914 -0.01258 0.000001000.00000 119 D35 0.01425 -0.00049 0.000001000.00000 120 D36 0.00223 -0.01095 0.000001000.00000 121 D37 0.16377 -0.12416 0.000001000.00000 122 D38 -0.01673 0.04252 0.000001000.00000 123 D39 0.08336 -0.02816 0.000001000.00000 124 D40 0.11087 -0.01610 0.000001000.00000 125 D41 0.17903 -0.11808 0.000001000.00000 126 D42 -0.00147 0.04860 0.000001000.00000 127 D43 0.09862 -0.02208 0.000001000.00000 128 D44 0.12612 -0.01001 0.000001000.00000 129 D45 -0.16080 0.13053 0.000001000.00000 130 D46 -0.15508 0.10251 0.000001000.00000 131 D47 -0.16398 0.10666 0.000001000.00000 132 D48 0.01549 -0.03343 0.000001000.00000 133 D49 0.02121 -0.06146 0.000001000.00000 134 D50 0.01231 -0.05731 0.000001000.00000 135 D51 -0.01080 0.04919 0.000001000.00000 136 D52 -0.00508 0.02116 0.000001000.00000 137 D53 -0.01399 0.02531 0.000001000.00000 138 D54 -0.02284 0.02252 0.000001000.00000 139 D55 -0.01712 -0.00551 0.000001000.00000 140 D56 -0.02602 -0.00136 0.000001000.00000 141 D57 -0.04857 -0.00824 0.000001000.00000 142 D58 -0.03829 -0.00390 0.000001000.00000 143 D59 -0.05936 -0.01083 0.000001000.00000 144 D60 -0.02863 -0.00783 0.000001000.00000 145 D61 -0.01835 -0.00349 0.000001000.00000 146 D62 -0.03943 -0.01042 0.000001000.00000 147 D63 -0.02819 -0.00141 0.000001000.00000 148 D64 -0.01791 0.00294 0.000001000.00000 149 D65 -0.03898 -0.00400 0.000001000.00000 150 D66 -0.06156 -0.01817 0.000001000.00000 151 D67 -0.04001 0.01365 0.000001000.00000 152 D68 -0.02841 -0.01655 0.000001000.00000 153 D69 0.00688 -0.01884 0.000001000.00000 154 D70 0.01413 -0.04715 0.000001000.00000 155 D71 0.00393 -0.04402 0.000001000.00000 156 D72 0.00056 0.01094 0.000001000.00000 157 D73 0.00781 -0.01738 0.000001000.00000 158 D74 -0.00239 -0.01424 0.000001000.00000 159 D75 0.01101 0.00348 0.000001000.00000 160 D76 0.01826 -0.02483 0.000001000.00000 161 D77 0.00806 -0.02169 0.000001000.00000 162 D78 0.01548 -0.03352 0.000001000.00000 163 D79 0.02089 -0.04428 0.000001000.00000 164 D80 -0.00220 -0.05748 0.000001000.00000 165 D81 0.00321 -0.06823 0.000001000.00000 166 D82 -0.18583 0.09703 0.000001000.00000 167 D83 -0.18042 0.08628 0.000001000.00000 168 D84 0.01605 0.00344 0.000001000.00000 169 D85 0.00531 -0.03582 0.000001000.00000 170 D86 -0.17539 0.12442 0.000001000.00000 171 D87 0.01261 0.05252 0.000001000.00000 172 D88 0.00187 0.01326 0.000001000.00000 173 D89 -0.17883 0.17350 0.000001000.00000 174 D90 0.19389 -0.10977 0.000001000.00000 175 D91 0.18315 -0.14903 0.000001000.00000 176 D92 0.00245 0.01121 0.000001000.00000 177 D93 0.11442 -0.10753 0.000001000.00000 178 D94 -0.08927 0.07426 0.000001000.00000 179 D95 0.00192 0.07914 0.000001000.00000 180 D96 -0.00233 0.08757 0.000001000.00000 181 D97 -0.00111 -0.07039 0.000001000.00000 182 D98 0.00482 -0.08769 0.000001000.00000 183 D99 0.00998 0.00997 0.000001000.00000 184 D100 -0.00081 0.03476 0.000001000.00000 185 D101 0.18782 -0.11675 0.000001000.00000 186 D102 0.00246 0.03191 0.000001000.00000 187 D103 -0.00834 0.05671 0.000001000.00000 188 D104 0.18029 -0.09480 0.000001000.00000 189 D105 0.12641 -0.08187 0.000001000.00000 190 D106 -0.07968 0.09433 0.000001000.00000 RFO step: Lambda0=1.891487848D-07 Lambda=-4.02341082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00965761 RMS(Int)= 0.00008444 Iteration 2 RMS(Cart)= 0.00009653 RMS(Int)= 0.00002661 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62282 0.00460 0.00000 0.01463 0.01463 2.63745 R2 2.82186 -0.00151 0.00000 -0.00833 -0.00833 2.81352 R3 2.08199 0.00031 0.00000 -0.00054 -0.00054 2.08145 R4 4.07724 0.00082 0.00000 0.01271 0.01269 4.08992 R5 4.54376 -0.00025 0.00000 -0.00018 -0.00016 4.54360 R6 2.63860 0.00149 0.00000 0.00031 0.00031 2.63891 R7 2.08026 0.00017 0.00000 -0.00014 -0.00014 2.08012 R8 2.62908 0.00048 0.00000 0.00165 0.00164 2.63072 R9 2.08004 0.00024 0.00000 0.00037 0.00037 2.08041 R10 2.81625 0.00026 0.00000 0.00146 0.00147 2.81772 R11 2.08380 -0.00033 0.00000 -0.00128 -0.00128 2.08252 R12 4.11140 0.00036 0.00000 -0.00460 -0.00459 4.10680 R13 4.56313 -0.00009 0.00000 -0.01316 -0.01318 4.54995 R14 2.88080 -0.00066 0.00000 -0.00276 -0.00276 2.87804 R15 2.12136 -0.00005 0.00000 0.00016 0.00016 2.12152 R16 2.12802 -0.00008 0.00000 0.00007 0.00007 2.12810 R17 2.11972 -0.00005 0.00000 0.00044 0.00044 2.12015 R18 2.12893 -0.00021 0.00000 0.00003 0.00003 2.12896 R19 2.81482 -0.00032 0.00000 -0.00130 -0.00127 2.81355 R20 2.66496 -0.00238 0.00000 -0.00736 -0.00737 2.65759 R21 2.06965 -0.00100 0.00000 -0.00548 -0.00548 2.06417 R22 2.66273 -0.00038 0.00000 0.00020 0.00023 2.66296 R23 2.30636 -0.00001 0.00000 0.00020 0.00020 2.30656 R24 2.66444 -0.00062 0.00000 -0.00123 -0.00123 2.66321 R25 2.81371 -0.00023 0.00000 -0.00062 -0.00065 2.81305 R26 2.30623 -0.00004 0.00000 0.00024 0.00024 2.30646 R27 2.06441 0.00010 0.00000 0.00280 0.00282 2.06722 A1 2.08107 0.00028 0.00000 0.00382 0.00379 2.08486 A2 2.10159 -0.00019 0.00000 -0.00456 -0.00457 2.09702 A3 1.69210 -0.00015 0.00000 -0.00474 -0.00473 1.68736 A4 2.16407 -0.00037 0.00000 -0.00622 -0.00621 2.15785 A5 2.03449 -0.00011 0.00000 0.00325 0.00327 2.03775 A6 1.66604 -0.00010 0.00000 -0.00303 -0.00304 1.66300 A7 1.44855 -0.00001 0.00000 -0.00180 -0.00180 1.44675 A8 1.69364 0.00030 0.00000 0.00142 0.00142 1.69506 A9 1.41867 0.00039 0.00000 0.00289 0.00290 1.42156 A10 2.06345 -0.00098 0.00000 0.00134 0.00131 2.06476 A11 2.10904 0.00053 0.00000 -0.00266 -0.00266 2.10638 A12 2.09835 0.00042 0.00000 0.00076 0.00076 2.09911 A13 2.06928 -0.00047 0.00000 -0.00370 -0.00373 2.06554 A14 2.09628 0.00040 0.00000 0.00315 0.00317 2.09945 A15 2.10507 0.00007 0.00000 0.00071 0.00072 2.10579 A16 2.10120 0.00042 0.00000 -0.00024 -0.00025 2.10096 A17 2.09096 -0.00041 0.00000 0.00765 0.00764 2.09860 A18 1.68362 0.00038 0.00000 -0.00149 -0.00149 1.68212 A19 2.14973 0.00038 0.00000 0.00052 0.00051 2.15025 A20 2.03389 -0.00006 0.00000 -0.00774 -0.00773 2.02616 A21 1.63621 -0.00049 0.00000 0.00209 0.00207 1.63827 A22 1.43885 -0.00045 0.00000 0.00163 0.00161 1.44046 A23 1.70826 0.00025 0.00000 0.00013 0.00015 1.70841 A24 1.41859 0.00017 0.00000 -0.00434 -0.00433 1.41427 A25 1.98004 0.00061 0.00000 0.00548 0.00540 1.98545 A26 1.92138 -0.00011 0.00000 -0.00252 -0.00251 1.91887 A27 1.87886 -0.00013 0.00000 -0.00034 -0.00031 1.87855 A28 1.92091 -0.00056 0.00000 -0.00136 -0.00135 1.91956 A29 1.90323 0.00004 0.00000 -0.00236 -0.00233 1.90090 A30 1.85464 0.00014 0.00000 0.00084 0.00083 1.85547 A31 1.98226 0.00006 0.00000 -0.00132 -0.00141 1.98085 A32 1.92463 -0.00002 0.00000 0.00145 0.00149 1.92612 A33 1.87074 -0.00008 0.00000 0.00026 0.00028 1.87102 A34 1.92119 -0.00017 0.00000 -0.00035 -0.00034 1.92085 A35 1.90016 0.00017 0.00000 0.00086 0.00091 1.90107 A36 1.86001 0.00005 0.00000 -0.00088 -0.00089 1.85911 A37 1.73700 0.00011 0.00000 -0.00416 -0.00412 1.73288 A38 1.88973 0.00013 0.00000 -0.00345 -0.00348 1.88625 A39 1.55530 -0.00029 0.00000 -0.00488 -0.00487 1.55043 A40 1.86822 -0.00013 0.00000 -0.00087 -0.00094 1.86728 A41 2.10452 0.00022 0.00000 0.00745 0.00744 2.11195 A42 2.19308 -0.00004 0.00000 0.00023 0.00020 2.19328 A43 1.90044 0.00048 0.00000 0.00217 0.00212 1.90256 A44 2.35343 -0.00023 0.00000 -0.00101 -0.00100 2.35244 A45 2.02927 -0.00024 0.00000 -0.00110 -0.00109 2.02819 A46 1.88671 -0.00085 0.00000 -0.00269 -0.00281 1.88390 A47 1.90065 0.00026 0.00000 0.00081 0.00067 1.90132 A48 2.02756 -0.00012 0.00000 0.00026 0.00033 2.02789 A49 2.35498 -0.00014 0.00000 -0.00107 -0.00100 2.35397 A50 1.86459 0.00054 0.00000 0.00550 0.00549 1.87008 A51 1.75810 -0.00004 0.00000 -0.00420 -0.00418 1.75392 A52 1.55058 -0.00024 0.00000 -0.00553 -0.00553 1.54504 A53 1.86735 0.00028 0.00000 0.00212 0.00207 1.86943 A54 2.19842 -0.00051 0.00000 0.00260 0.00263 2.20105 A55 2.10549 0.00010 0.00000 -0.00271 -0.00271 2.10278 A56 1.11343 0.00051 0.00000 0.00626 0.00625 1.11968 A57 1.12165 0.00021 0.00000 0.00343 0.00343 1.12509 D1 -0.59256 -0.00011 0.00000 0.00060 0.00062 -0.59194 D2 2.71693 0.00004 0.00000 0.00438 0.00439 2.72132 D3 2.94437 -0.00004 0.00000 -0.00734 -0.00731 2.93706 D4 -0.02933 0.00011 0.00000 -0.00356 -0.00354 -0.03286 D5 1.15721 -0.00025 0.00000 -0.00489 -0.00490 1.15231 D6 -1.81649 -0.00011 0.00000 -0.00111 -0.00113 -1.81762 D7 1.18866 -0.00016 0.00000 -0.00329 -0.00330 1.18535 D8 -1.78504 -0.00002 0.00000 0.00049 0.00047 -1.78457 D9 0.63026 -0.00003 0.00000 -0.01919 -0.01918 0.61109 D10 2.79599 -0.00023 0.00000 -0.01951 -0.01952 2.77647 D11 -1.46916 -0.00023 0.00000 -0.01964 -0.01964 -1.48880 D12 -2.89178 -0.00013 0.00000 -0.01330 -0.01327 -2.90505 D13 -0.72606 -0.00032 0.00000 -0.01362 -0.01361 -0.73966 D14 1.29198 -0.00032 0.00000 -0.01376 -0.01374 1.27824 D15 -1.13452 0.00014 0.00000 -0.01267 -0.01264 -1.14716 D16 1.03121 -0.00005 0.00000 -0.01298 -0.01298 1.01823 D17 3.04925 -0.00005 0.00000 -0.01312 -0.01311 3.03614 D18 -1.55527 0.00034 0.00000 -0.01177 -0.01173 -1.56700 D19 0.61046 0.00015 0.00000 -0.01208 -0.01207 0.59838 D20 2.62849 0.00015 0.00000 -0.01222 -0.01220 2.61629 D21 0.97448 -0.00039 0.00000 -0.00964 -0.00967 0.96482 D22 -0.97353 -0.00033 0.00000 -0.00585 -0.00584 -0.97937 D23 3.08432 -0.00020 0.00000 -0.00331 -0.00332 3.08100 D24 3.07572 -0.00014 0.00000 -0.00719 -0.00722 3.06850 D25 1.12772 -0.00009 0.00000 -0.00340 -0.00340 1.12431 D26 -1.09763 0.00004 0.00000 -0.00086 -0.00088 -1.09851 D27 -1.15360 -0.00022 0.00000 -0.00420 -0.00422 -1.15782 D28 -3.10161 -0.00017 0.00000 -0.00041 -0.00040 -3.10201 D29 0.95623 -0.00004 0.00000 0.00213 0.00213 0.95836 D30 -0.06859 -0.00023 0.00000 -0.00372 -0.00372 -0.07231 D31 2.03816 0.00002 0.00000 -0.00189 -0.00190 2.03626 D32 -2.17959 -0.00018 0.00000 0.00127 0.00127 -2.17832 D33 -0.01952 0.00009 0.00000 0.00992 0.00991 -0.00960 D34 -2.99256 0.00012 0.00000 0.00881 0.00881 -2.98375 D35 2.95525 -0.00004 0.00000 0.00582 0.00582 2.96107 D36 -0.01779 -0.00001 0.00000 0.00472 0.00471 -0.01308 D37 0.57274 -0.00011 0.00000 -0.00629 -0.00631 0.56643 D38 -2.93779 -0.00027 0.00000 -0.00893 -0.00893 -2.94672 D39 -1.14125 0.00016 0.00000 -0.00779 -0.00778 -1.14903 D40 -1.20057 -0.00009 0.00000 -0.00876 -0.00874 -1.20931 D41 -2.73828 -0.00010 0.00000 -0.00494 -0.00496 -2.74324 D42 0.03438 -0.00027 0.00000 -0.00757 -0.00758 0.02680 D43 1.83091 0.00016 0.00000 -0.00644 -0.00643 1.82448 D44 1.77160 -0.00008 0.00000 -0.00740 -0.00739 1.76420 D45 -0.48296 -0.00066 0.00000 -0.01388 -0.01389 -0.49685 D46 -2.64416 -0.00027 0.00000 -0.01416 -0.01414 -2.65830 D47 1.62454 -0.00031 0.00000 -0.01364 -0.01363 1.61090 D48 3.01595 -0.00042 0.00000 -0.01441 -0.01444 3.00151 D49 0.85475 -0.00004 0.00000 -0.01469 -0.01469 0.84005 D50 -1.15974 -0.00008 0.00000 -0.01417 -0.01419 -1.17393 D51 1.25786 -0.00044 0.00000 -0.01440 -0.01443 1.24344 D52 -0.90334 -0.00006 0.00000 -0.01468 -0.01468 -0.91802 D53 -2.91783 -0.00010 0.00000 -0.01416 -0.01417 -2.93200 D54 1.68466 -0.00038 0.00000 -0.01232 -0.01235 1.67231 D55 -0.47655 0.00000 0.00000 -0.01260 -0.01260 -0.48915 D56 -2.49104 -0.00004 0.00000 -0.01208 -0.01209 -2.50313 D57 1.02779 0.00095 0.00000 -0.00059 -0.00061 1.02718 D58 -0.91996 0.00048 0.00000 -0.00300 -0.00296 -0.92292 D59 -3.03167 0.00043 0.00000 0.00130 0.00129 -3.03038 D60 -1.08709 0.00055 0.00000 -0.00048 -0.00049 -1.08758 D61 -3.03484 0.00008 0.00000 -0.00290 -0.00285 -3.03769 D62 1.13663 0.00003 0.00000 0.00140 0.00141 1.13804 D63 -3.13700 0.00067 0.00000 0.00700 0.00697 -3.13003 D64 1.19843 0.00020 0.00000 0.00458 0.00462 1.20305 D65 -0.91328 0.00015 0.00000 0.00888 0.00887 -0.90441 D66 0.13059 0.00054 0.00000 0.00161 0.00161 0.13220 D67 -1.99047 0.00024 0.00000 0.00066 0.00068 -1.98980 D68 2.22552 0.00023 0.00000 0.00809 0.00809 2.23361 D69 -0.09763 0.00016 0.00000 0.02228 0.02230 -0.07533 D70 -2.26522 0.00028 0.00000 0.02162 0.02165 -2.24357 D71 1.98508 0.00022 0.00000 0.02237 0.02239 2.00747 D72 2.06384 0.00002 0.00000 0.02193 0.02192 2.08576 D73 -0.10375 0.00014 0.00000 0.02126 0.02127 -0.08249 D74 -2.13664 0.00008 0.00000 0.02202 0.02201 -2.11463 D75 -2.19132 -0.00010 0.00000 0.02081 0.02082 -2.17050 D76 1.92428 0.00001 0.00000 0.02015 0.02017 1.94445 D77 -0.10861 -0.00005 0.00000 0.02090 0.02091 -0.08770 D78 -1.97321 -0.00011 0.00000 0.00889 0.00893 -1.96428 D79 1.15849 0.00024 0.00000 0.01621 0.01622 1.17472 D80 -0.00833 0.00003 0.00000 0.00319 0.00320 -0.00513 D81 3.12337 0.00039 0.00000 0.01050 0.01049 3.13386 D82 2.65822 0.00012 0.00000 0.01558 0.01563 2.67385 D83 -0.49327 0.00047 0.00000 0.02290 0.02292 -0.47034 D84 -0.03511 0.00025 0.00000 0.00837 0.00838 -0.02673 D85 1.83606 0.00055 0.00000 0.00680 0.00682 1.84287 D86 -1.80053 0.00037 0.00000 0.01007 0.01007 -1.79046 D87 -1.89329 0.00013 0.00000 0.01491 0.01489 -1.87840 D88 -0.02212 0.00042 0.00000 0.01334 0.01333 -0.00880 D89 2.62447 0.00025 0.00000 0.01661 0.01658 2.64106 D90 1.75421 -0.00005 0.00000 -0.00079 -0.00078 1.75343 D91 -2.65781 0.00024 0.00000 -0.00236 -0.00235 -2.66015 D92 -0.01121 0.00006 0.00000 0.00091 0.00091 -0.01030 D93 1.75487 -0.00002 0.00000 -0.00707 -0.00708 1.74779 D94 -1.95500 0.00008 0.00000 0.00804 0.00806 -1.94694 D95 0.03708 -0.00051 0.00000 -0.01941 -0.01940 0.01768 D96 -3.09669 -0.00079 0.00000 -0.02520 -0.02517 -3.12186 D97 -0.05091 0.00079 0.00000 0.02782 0.02776 -0.02315 D98 3.08903 0.00072 0.00000 0.02838 0.02833 3.11735 D99 1.99129 -0.00007 0.00000 -0.02064 -0.02069 1.97060 D100 0.04567 -0.00073 0.00000 -0.02566 -0.02568 0.01999 D101 -2.63265 -0.00035 0.00000 -0.03043 -0.03043 -2.66309 D102 -1.14821 0.00002 0.00000 -0.02136 -0.02140 -1.16961 D103 -3.09383 -0.00064 0.00000 -0.02638 -0.02639 -3.12022 D104 0.51103 -0.00026 0.00000 -0.03115 -0.03114 0.47989 D105 1.92109 0.00037 0.00000 0.00333 0.00332 1.92441 D106 -1.77673 0.00018 0.00000 0.00850 0.00844 -1.76829 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.047783 0.001800 NO RMS Displacement 0.009654 0.001200 NO Predicted change in Energy=-2.052736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327645 1.360571 0.274160 2 6 0 0.912569 0.694693 1.428387 3 6 0 0.931348 -0.701630 1.430183 4 6 0 1.351891 -1.358508 0.277081 5 6 0 2.390093 -0.748307 -0.602171 6 6 0 2.412980 0.773907 -0.559240 7 1 0 1.147029 2.441504 0.163845 8 1 0 0.430125 1.244177 2.251170 9 1 0 0.474671 -1.262018 2.260487 10 1 0 1.207977 -2.446235 0.174167 11 1 0 2.251705 -1.100264 -1.659217 12 1 0 3.392319 -1.138024 -0.267720 13 1 0 2.372873 1.188851 -1.600852 14 1 0 3.392405 1.112257 -0.117127 15 6 0 -0.287565 0.687368 -0.999440 16 6 0 -1.444793 1.143435 -0.181177 17 8 0 -2.134514 0.015742 0.307054 18 6 0 -1.457262 -1.135530 -0.142453 19 6 0 -0.300352 -0.718795 -0.981399 20 1 0 0.114886 1.310377 -1.801339 21 8 0 -1.895294 2.231487 0.139771 22 8 0 -1.917017 -2.206680 0.219418 23 1 0 0.080641 -1.377130 -1.767603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395680 0.000000 3 C 2.397105 1.396450 0.000000 4 C 2.719189 2.394607 1.392117 0.000000 5 C 2.518754 2.896290 2.502114 1.491071 0.000000 6 C 1.488853 2.491621 2.886217 2.524389 1.522991 7 H 1.101456 2.169190 3.395500 3.807214 3.508117 8 H 2.174317 1.100752 2.170578 3.394208 3.994123 9 H 3.398682 2.170913 1.100906 2.170881 3.482463 10 H 3.809999 3.394961 2.167428 1.102022 2.209764 11 H 3.263057 3.814243 3.383288 2.150722 1.122662 12 H 3.286258 3.519204 3.021538 2.123386 1.126141 13 H 2.153522 3.398966 3.852153 3.325368 2.179505 14 H 2.116128 2.951705 3.426536 3.228587 2.168316 15 C 2.164293 2.708268 3.052561 2.915979 3.064122 16 C 2.817959 2.889502 3.412740 3.780366 4.296776 17 O 3.714322 3.317088 3.342985 3.747597 4.677877 18 C 3.762950 3.381324 2.892562 2.849048 3.894025 19 C 2.924135 3.045684 2.707971 2.173227 2.717201 20 H 2.404371 3.383267 3.893266 3.601800 3.294352 21 O 3.341241 3.450560 4.272967 4.842638 5.272021 22 O 4.822459 4.229199 3.441556 3.377644 4.620937 23 H 3.635770 3.898577 3.377252 2.407728 2.662184 6 7 8 9 10 6 C 0.000000 7 H 2.215031 0.000000 8 H 3.471494 2.510870 0.000000 9 H 3.981570 4.308602 2.506608 0.000000 10 H 3.515570 4.888129 4.305593 2.508553 0.000000 11 H 2.179099 4.133761 4.909753 4.306749 2.502459 12 H 2.167849 4.247422 4.560074 3.862626 2.584189 13 H 1.121936 2.487165 4.314557 4.951754 4.209694 14 H 1.126596 2.624415 3.794909 4.450101 4.185623 15 C 2.737556 2.547211 3.375141 3.874046 3.665170 16 C 3.893828 2.919172 3.072748 3.928393 4.477632 17 O 4.690947 4.083301 3.444708 3.500916 4.153460 18 C 4.335716 4.435236 3.867126 3.085853 2.986921 19 C 3.125468 3.659779 3.851799 3.377215 2.567964 20 H 2.666805 2.491328 4.065291 4.821317 4.382877 21 O 4.601564 3.049659 3.292471 4.724273 5.613605 22 O 5.314046 5.567502 4.641713 3.283065 3.134489 23 H 3.395130 4.410174 4.810813 4.048952 2.486834 11 12 13 14 15 11 H 0.000000 12 H 1.799636 0.000000 13 H 2.293062 2.868947 0.000000 14 H 2.928222 2.255314 1.801874 0.000000 15 C 3.174717 4.172412 2.773286 3.808042 0.000000 16 C 4.569779 5.348851 4.073342 4.837723 1.488868 17 O 4.934633 5.675159 5.033173 5.650584 2.359921 18 C 4.007275 4.851200 4.711646 5.345321 2.329286 19 C 2.667949 3.784299 3.342001 4.211433 1.406337 20 H 3.224498 4.369008 2.270126 3.690252 1.092314 21 O 5.615561 6.283193 4.725898 5.410955 2.503377 22 O 4.704430 5.437681 5.765949 6.270451 3.537830 23 H 2.191329 3.643355 3.444764 4.459697 2.233339 16 17 18 19 20 16 C 0.000000 17 O 1.409175 0.000000 18 C 2.279328 1.409310 0.000000 19 C 2.327660 2.358772 1.488603 0.000000 20 H 2.255082 3.343830 3.347538 2.227614 0.000000 21 O 1.220581 2.234891 3.407100 3.536245 2.942308 22 O 3.406867 2.234758 1.220528 2.503871 4.536715 23 H 3.346184 3.339341 2.250472 1.093927 2.687937 21 22 23 21 O 0.000000 22 O 4.438935 0.000000 23 H 4.534812 2.937182 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 -1.294511 -1.350917 0.317660 2 6 0 -0.832800 -0.669164 1.444585 3 6 0 -0.849182 0.727074 1.426601 4 6 0 -1.314122 1.367962 0.281576 5 6 0 -2.387449 0.747295 -0.546697 6 6 0 -2.411131 -0.774074 -0.480523 7 1 0 -1.120210 -2.433748 0.216160 8 1 0 -0.318955 -1.207638 2.255550 9 1 0 -0.358948 1.298519 2.229792 10 1 0 -1.172611 2.453743 0.157052 11 1 0 -2.290588 1.083449 -1.613463 12 1 0 -3.374948 1.144102 -0.178481 13 1 0 -2.413130 -1.204291 -1.516693 14 1 0 -3.372774 -1.103731 0.005056 15 6 0 0.269931 -0.700023 -1.028824 16 6 0 1.458001 -1.146665 -0.250540 17 8 0 2.168441 -0.013500 0.193293 18 6 0 1.475770 1.132589 -0.245843 19 6 0 0.285751 0.706221 -1.031976 20 1 0 -0.165095 -1.333787 -1.804869 21 8 0 1.919097 -2.230914 0.068226 22 8 0 1.951312 2.207884 0.081706 23 1 0 -0.125089 1.353843 -1.812023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572336 0.8597812 0.6520498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7099937906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001509 -0.000633 0.002595 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513270496242E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001696477 -0.002331850 0.003685288 2 6 0.000657879 0.003951116 -0.002668235 3 6 0.000911826 -0.002344292 -0.000794025 4 6 0.000208410 0.001098461 -0.000371604 5 6 0.000594716 -0.000515596 0.000554093 6 6 0.000404128 -0.000268009 -0.000069993 7 1 0.000618760 0.000476375 0.000428943 8 1 0.000071210 0.000056435 -0.000096911 9 1 -0.000044330 0.000038394 -0.000094387 10 1 0.000022667 -0.000099438 0.000423022 11 1 0.000191303 0.000031871 -0.000049068 12 1 -0.000111088 -0.000085524 0.000186983 13 1 -0.000302574 -0.000120938 -0.000077196 14 1 0.000089625 0.000182790 -0.000294136 15 6 -0.001102330 -0.000511734 -0.001184156 16 6 -0.000122394 0.000366595 0.000556639 17 8 0.000641411 0.000145765 0.000631350 18 6 -0.000212341 -0.000013119 0.000490550 19 6 -0.000318499 -0.001166843 -0.001260142 20 1 0.000226826 0.000929556 0.000228278 21 8 -0.000366993 0.000062864 -0.000525732 22 8 -0.000360086 -0.000009013 -0.000601578 23 1 -0.000001649 0.000126132 0.000902015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951116 RMS 0.000978990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003583295 RMS 0.000364979 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05132 -0.00210 0.00317 0.00865 0.00977 Eigenvalues --- 0.01233 0.01257 0.01594 0.01610 0.01651 Eigenvalues --- 0.02058 0.02160 0.02256 0.02878 0.03112 Eigenvalues --- 0.03279 0.03308 0.03335 0.03469 0.03503 Eigenvalues --- 0.03633 0.03801 0.04523 0.04595 0.05224 Eigenvalues --- 0.05822 0.06382 0.06887 0.07079 0.07108 Eigenvalues --- 0.08929 0.09639 0.10361 0.10512 0.10535 Eigenvalues --- 0.13246 0.14567 0.16408 0.17014 0.22608 Eigenvalues --- 0.24942 0.25775 0.30229 0.30596 0.32147 Eigenvalues --- 0.32234 0.33055 0.33900 0.34136 0.34910 Eigenvalues --- 0.35656 0.35905 0.37645 0.37748 0.39659 Eigenvalues --- 0.39968 0.41020 0.41436 0.51692 0.57021 Eigenvalues --- 0.68343 1.18467 1.193001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45518 0.44475 0.22654 0.20613 0.17860 D91 D101 A57 D86 D37 1 -0.15456 -0.13170 0.12663 0.12422 -0.12356 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05466 -0.10757 0.00112 -0.05132 2 R2 0.01951 -0.01725 0.00082 -0.00210 3 R3 0.00631 -0.00621 -0.00024 0.00317 4 R4 -0.23076 0.45518 -0.00041 0.00865 5 R5 0.11307 0.22654 -0.00053 0.00977 6 R6 -0.03179 0.06694 0.00018 0.01233 7 R7 -0.00246 0.00382 0.00022 0.01257 8 R8 0.05250 -0.10568 0.00000 0.01594 9 R9 -0.00248 0.00344 -0.00008 0.01610 10 R10 0.01885 -0.01140 0.00026 0.01651 11 R11 0.00625 -0.00767 -0.00018 0.02058 12 R12 -0.23226 0.44475 -0.00004 0.02160 13 R13 0.09582 0.20613 0.00003 0.02256 14 R14 0.00082 0.00709 -0.00013 0.02878 15 R15 -0.00198 -0.00095 -0.00008 0.03112 16 R16 -0.00240 0.00339 -0.00016 0.03279 17 R17 -0.00186 -0.00115 -0.00014 0.03308 18 R18 -0.00247 0.00344 -0.00015 0.03335 19 R19 0.00553 -0.00785 -0.00034 0.03469 20 R20 0.06475 -0.09173 -0.00001 0.03503 21 R21 0.01767 -0.01575 -0.00038 0.03633 22 R22 -0.00174 0.00567 -0.00006 0.03801 23 R23 0.00072 -0.00157 0.00026 0.04523 24 R24 -0.00193 0.00406 0.00023 0.04595 25 R25 0.00513 -0.00305 -0.00018 0.05224 26 R26 0.00072 -0.00134 0.00031 0.05822 27 R27 0.01463 -0.02193 -0.00007 0.06382 28 A1 -0.04575 0.02294 0.00039 0.06887 29 A2 -0.00870 0.01883 0.00016 0.07079 30 A3 0.13359 -0.03889 -0.00053 0.07108 31 A4 0.12760 -0.06870 0.00088 0.08929 32 A5 -0.00576 0.01332 0.00032 0.09639 33 A6 0.01935 -0.05883 0.00034 0.10361 34 A7 0.02053 -0.04671 0.00013 0.10512 35 A8 0.00378 -0.04861 0.00002 0.10535 36 A9 0.00677 -0.02391 0.00007 0.13246 37 A10 -0.02037 0.02369 -0.00007 0.14567 38 A11 -0.00498 0.01098 -0.00082 0.16408 39 A12 0.02710 -0.03478 -0.00032 0.17014 40 A13 -0.02297 0.02713 -0.00006 0.22608 41 A14 0.02824 -0.03516 -0.00071 0.24942 42 A15 -0.00354 0.00940 -0.00053 0.25775 43 A16 -0.03929 0.01329 0.00006 0.30229 44 A17 -0.01423 0.03006 0.00029 0.30596 45 A18 0.13075 -0.03947 0.00001 0.32147 46 A19 0.12907 -0.06842 -0.00003 0.32234 47 A20 -0.00407 0.00768 -0.00156 0.33055 48 A21 0.00662 -0.05725 0.00045 0.33900 49 A22 -0.00836 -0.04254 0.00045 0.34136 50 A23 0.01885 -0.04597 0.00045 0.34910 51 A24 0.03481 -0.02580 -0.00044 0.35656 52 A25 -0.01915 0.01833 0.00029 0.35905 53 A26 0.00370 0.00877 -0.00083 0.37645 54 A27 0.00336 -0.01692 0.00093 0.37748 55 A28 0.00408 0.00716 -0.00107 0.39659 56 A29 0.00524 -0.01979 0.00049 0.39968 57 A30 0.00432 0.00034 -0.00048 0.41020 58 A31 -0.01859 0.01617 -0.00151 0.41436 59 A32 0.00250 0.00732 -0.00274 0.51692 60 A33 0.00444 -0.01740 0.00004 0.57021 61 A34 0.00411 0.00825 0.00162 0.68343 62 A35 0.00491 -0.01787 -0.00004 1.18467 63 A36 0.00409 0.00147 0.00010 1.19300 64 A37 0.01282 -0.05126 0.000001000.00000 65 A38 -0.01845 -0.01468 0.000001000.00000 66 A39 0.16738 -0.09265 0.000001000.00000 67 A40 -0.01139 0.02240 0.000001000.00000 68 A41 -0.01920 0.02899 0.000001000.00000 69 A42 -0.05640 0.02980 0.000001000.00000 70 A43 0.00694 -0.01696 0.000001000.00000 71 A44 -0.00463 0.01282 0.000001000.00000 72 A45 -0.00230 0.00412 0.000001000.00000 73 A46 0.00817 -0.00649 0.000001000.00000 74 A47 0.00640 -0.01232 0.000001000.00000 75 A48 -0.00198 0.00402 0.000001000.00000 76 A49 -0.00441 0.00828 0.000001000.00000 77 A50 0.01714 -0.01012 0.000001000.00000 78 A51 -0.01361 -0.03584 0.000001000.00000 79 A52 0.15893 -0.09685 0.000001000.00000 80 A53 -0.01019 0.01214 0.000001000.00000 81 A54 -0.06811 0.03631 0.000001000.00000 82 A55 -0.00895 0.02538 0.000001000.00000 83 A56 -0.16080 0.12292 0.000001000.00000 84 A57 -0.15388 0.12663 0.000001000.00000 85 D1 -0.15947 0.11344 0.000001000.00000 86 D2 -0.17369 0.11760 0.000001000.00000 87 D3 0.01766 -0.05036 0.000001000.00000 88 D4 0.00344 -0.04621 0.000001000.00000 89 D5 -0.06748 0.02658 0.000001000.00000 90 D6 -0.08170 0.03074 0.000001000.00000 91 D7 -0.07586 0.01722 0.000001000.00000 92 D8 -0.09008 0.02137 0.000001000.00000 93 D9 0.15029 -0.12068 0.000001000.00000 94 D10 0.14386 -0.09214 0.000001000.00000 95 D11 0.15250 -0.09632 0.000001000.00000 96 D12 -0.02120 0.03878 0.000001000.00000 97 D13 -0.02763 0.06733 0.000001000.00000 98 D14 -0.01899 0.06315 0.000001000.00000 99 D15 -0.00773 -0.04512 0.000001000.00000 100 D16 -0.01416 -0.01657 0.000001000.00000 101 D17 -0.00551 -0.02075 0.000001000.00000 102 D18 -0.00077 -0.01752 0.000001000.00000 103 D19 -0.00719 0.01103 0.000001000.00000 104 D20 0.00145 0.00685 0.000001000.00000 105 D21 0.00835 0.00179 0.000001000.00000 106 D22 0.02110 0.00298 0.000001000.00000 107 D23 0.01975 0.01081 0.000001000.00000 108 D24 -0.01116 0.00718 0.000001000.00000 109 D25 0.00159 0.00836 0.000001000.00000 110 D26 0.00024 0.01620 0.000001000.00000 111 D27 -0.01272 0.00132 0.000001000.00000 112 D28 0.00003 0.00251 0.000001000.00000 113 D29 -0.00132 0.01034 0.000001000.00000 114 D30 0.01856 0.01589 0.000001000.00000 115 D31 0.00891 -0.00595 0.000001000.00000 116 D32 -0.00348 0.02435 0.000001000.00000 117 D33 0.00140 0.00675 0.000001000.00000 118 D34 -0.00980 -0.00347 0.000001000.00000 119 D35 0.01232 0.00724 0.000001000.00000 120 D36 0.00112 -0.00298 0.000001000.00000 121 D37 0.16363 -0.12356 0.000001000.00000 122 D38 -0.01632 0.03672 0.000001000.00000 123 D39 0.08406 -0.03485 0.000001000.00000 124 D40 0.11157 -0.02411 0.000001000.00000 125 D41 0.17802 -0.11773 0.000001000.00000 126 D42 -0.00193 0.04255 0.000001000.00000 127 D43 0.09845 -0.02902 0.000001000.00000 128 D44 0.12597 -0.01828 0.000001000.00000 129 D45 -0.15954 0.11127 0.000001000.00000 130 D46 -0.15374 0.08165 0.000001000.00000 131 D47 -0.16266 0.08601 0.000001000.00000 132 D48 0.01494 -0.04717 0.000001000.00000 133 D49 0.02074 -0.07679 0.000001000.00000 134 D50 0.01181 -0.07244 0.000001000.00000 135 D51 -0.00900 0.03257 0.000001000.00000 136 D52 -0.00320 0.00295 0.000001000.00000 137 D53 -0.01212 0.00731 0.000001000.00000 138 D54 -0.02138 0.00710 0.000001000.00000 139 D55 -0.01559 -0.02252 0.000001000.00000 140 D56 -0.02451 -0.01817 0.000001000.00000 141 D57 -0.04880 -0.00923 0.000001000.00000 142 D58 -0.03765 -0.00471 0.000001000.00000 143 D59 -0.05924 -0.00834 0.000001000.00000 144 D60 -0.02915 -0.00714 0.000001000.00000 145 D61 -0.01800 -0.00262 0.000001000.00000 146 D62 -0.03959 -0.00625 0.000001000.00000 147 D63 -0.02902 0.00264 0.000001000.00000 148 D64 -0.01787 0.00716 0.000001000.00000 149 D65 -0.03946 0.00353 0.000001000.00000 150 D66 -0.06125 -0.01530 0.000001000.00000 151 D67 -0.03961 0.01473 0.000001000.00000 152 D68 -0.02937 -0.00982 0.000001000.00000 153 D69 0.00444 0.00954 0.000001000.00000 154 D70 0.01167 -0.01840 0.000001000.00000 155 D71 0.00158 -0.01449 0.000001000.00000 156 D72 -0.00158 0.04004 0.000001000.00000 157 D73 0.00566 0.01211 0.000001000.00000 158 D74 -0.00443 0.01601 0.000001000.00000 159 D75 0.00891 0.03312 0.000001000.00000 160 D76 0.01614 0.00518 0.000001000.00000 161 D77 0.00605 0.00909 0.000001000.00000 162 D78 0.01578 -0.02431 0.000001000.00000 163 D79 0.02082 -0.03162 0.000001000.00000 164 D80 -0.00264 -0.05389 0.000001000.00000 165 D81 0.00240 -0.06120 0.000001000.00000 166 D82 -0.18649 0.11096 0.000001000.00000 167 D83 -0.18145 0.10365 0.000001000.00000 168 D84 0.01544 0.00489 0.000001000.00000 169 D85 0.00301 -0.03464 0.000001000.00000 170 D86 -0.17691 0.12422 0.000001000.00000 171 D87 0.01343 0.05927 0.000001000.00000 172 D88 0.00099 0.01974 0.000001000.00000 173 D89 -0.17892 0.17860 0.000001000.00000 174 D90 0.19472 -0.11502 0.000001000.00000 175 D91 0.18229 -0.15456 0.000001000.00000 176 D92 0.00238 0.00431 0.000001000.00000 177 D93 0.11492 -0.11368 0.000001000.00000 178 D94 -0.08985 0.08143 0.000001000.00000 179 D95 0.00339 0.06650 0.000001000.00000 180 D96 -0.00059 0.07226 0.000001000.00000 181 D97 -0.00291 -0.05396 0.000001000.00000 182 D98 0.00282 -0.06962 0.000001000.00000 183 D99 0.01099 -0.00130 0.000001000.00000 184 D100 0.00102 0.02040 0.000001000.00000 185 D101 0.18874 -0.13170 0.000001000.00000 186 D102 0.00373 0.01855 0.000001000.00000 187 D103 -0.00624 0.04025 0.000001000.00000 188 D104 0.18148 -0.11185 0.000001000.00000 189 D105 0.12722 -0.07838 0.000001000.00000 190 D106 -0.07792 0.09703 0.000001000.00000 RFO step: Lambda0=2.449912917D-05 Lambda=-2.40301662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04986694 RMS(Int)= 0.00186056 Iteration 2 RMS(Cart)= 0.00217216 RMS(Int)= 0.00048570 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00048569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 -0.00358 0.00000 -0.03456 -0.03442 2.60303 R2 2.81352 0.00079 0.00000 0.01430 0.01444 2.82796 R3 2.08145 0.00032 0.00000 0.00445 0.00445 2.08590 R4 4.08992 0.00063 0.00000 -0.01191 -0.01206 4.07786 R5 4.54360 0.00045 0.00000 -0.01369 -0.01354 4.53006 R6 2.63891 0.00189 0.00000 -0.00110 -0.00090 2.63801 R7 2.08012 -0.00008 0.00000 0.00083 0.00083 2.08095 R8 2.63072 -0.00113 0.00000 0.01670 0.01674 2.64746 R9 2.08041 -0.00007 0.00000 -0.00153 -0.00153 2.07888 R10 2.81772 -0.00034 0.00000 -0.00966 -0.00959 2.80813 R11 2.08252 0.00006 0.00000 0.00082 0.00082 2.08333 R12 4.10680 0.00056 0.00000 -0.03197 -0.03215 4.07465 R13 4.54995 -0.00007 0.00000 -0.03201 -0.03202 4.51793 R14 2.87804 0.00017 0.00000 0.00160 0.00188 2.87992 R15 2.12152 0.00001 0.00000 -0.00106 -0.00106 2.12046 R16 2.12810 -0.00001 0.00000 0.00108 0.00108 2.12918 R17 2.12015 0.00004 0.00000 0.00122 0.00122 2.12138 R18 2.12896 0.00002 0.00000 -0.00097 -0.00097 2.12799 R19 2.81355 0.00033 0.00000 0.00111 0.00104 2.81459 R20 2.65759 0.00068 0.00000 0.00887 0.00802 2.66561 R21 2.06417 0.00014 0.00000 0.00848 0.00835 2.07253 R22 2.66296 -0.00008 0.00000 -0.00099 -0.00067 2.66229 R23 2.30656 0.00005 0.00000 0.00018 0.00018 2.30674 R24 2.66321 0.00016 0.00000 -0.00057 -0.00029 2.66292 R25 2.81305 0.00037 0.00000 0.00024 0.00009 2.81315 R26 2.30646 -0.00003 0.00000 0.00042 0.00042 2.30688 R27 2.06722 -0.00050 0.00000 -0.00545 -0.00552 2.06170 A1 2.08486 0.00004 0.00000 0.02246 0.02177 2.10664 A2 2.09702 -0.00014 0.00000 -0.00023 -0.00022 2.09680 A3 1.68736 0.00026 0.00000 0.00612 0.00660 1.69397 A4 2.15785 0.00024 0.00000 0.00817 0.00802 2.16588 A5 2.03775 -0.00001 0.00000 -0.02150 -0.02075 2.01701 A6 1.66300 -0.00008 0.00000 -0.02367 -0.02406 1.63894 A7 1.44675 -0.00002 0.00000 -0.01227 -0.01215 1.43460 A8 1.69506 0.00012 0.00000 0.01517 0.01488 1.70994 A9 1.42156 0.00008 0.00000 -0.00697 -0.00699 1.41458 A10 2.06476 0.00004 0.00000 -0.00182 -0.00239 2.06237 A11 2.10638 -0.00014 0.00000 0.00241 0.00262 2.10900 A12 2.09911 0.00011 0.00000 0.00180 0.00203 2.10114 A13 2.06554 0.00010 0.00000 -0.00193 -0.00256 2.06298 A14 2.09945 -0.00005 0.00000 -0.00011 0.00017 2.09962 A15 2.10579 -0.00005 0.00000 0.00114 0.00146 2.10726 A16 2.10096 -0.00015 0.00000 -0.01355 -0.01468 2.08628 A17 2.09860 -0.00001 0.00000 -0.01147 -0.01141 2.08719 A18 1.68212 -0.00014 0.00000 0.00444 0.00495 1.68707 A19 2.15025 -0.00025 0.00000 0.00852 0.00879 2.15904 A20 2.02616 0.00008 0.00000 0.01428 0.01483 2.04099 A21 1.63827 0.00040 0.00000 0.03127 0.03109 1.66936 A22 1.44046 0.00045 0.00000 0.01775 0.01790 1.45835 A23 1.70841 -0.00004 0.00000 -0.00532 -0.00567 1.70274 A24 1.41427 0.00006 0.00000 0.00916 0.00916 1.42343 A25 1.98545 -0.00033 0.00000 -0.00794 -0.01093 1.97452 A26 1.91887 0.00011 0.00000 0.01033 0.01142 1.93029 A27 1.87855 0.00005 0.00000 -0.00899 -0.00828 1.87026 A28 1.91956 0.00009 0.00000 0.00050 0.00161 1.92117 A29 1.90090 0.00014 0.00000 0.00513 0.00579 1.90669 A30 1.85547 -0.00005 0.00000 0.00132 0.00085 1.85632 A31 1.98085 0.00019 0.00000 0.00480 0.00177 1.98262 A32 1.92612 -0.00003 0.00000 -0.01143 -0.01065 1.91547 A33 1.87102 -0.00008 0.00000 0.00768 0.00867 1.87969 A34 1.92085 -0.00006 0.00000 -0.00071 0.00053 1.92138 A35 1.90107 -0.00005 0.00000 0.00267 0.00322 1.90429 A36 1.85911 0.00002 0.00000 -0.00306 -0.00353 1.85559 A37 1.73288 -0.00002 0.00000 0.01262 0.01284 1.74572 A38 1.88625 -0.00008 0.00000 -0.01510 -0.01536 1.87089 A39 1.55043 -0.00010 0.00000 -0.00365 -0.00346 1.54696 A40 1.86728 0.00014 0.00000 0.00094 0.00105 1.86834 A41 2.11195 -0.00018 0.00000 -0.00966 -0.00933 2.10263 A42 2.19328 0.00013 0.00000 0.01176 0.01133 2.20460 A43 1.90256 -0.00014 0.00000 -0.00057 -0.00125 1.90131 A44 2.35244 0.00003 0.00000 -0.00031 0.00001 2.35245 A45 2.02819 0.00010 0.00000 0.00090 0.00121 2.02940 A46 1.88390 0.00025 0.00000 0.00192 0.00142 1.88532 A47 1.90132 0.00006 0.00000 0.00281 0.00196 1.90328 A48 2.02789 0.00002 0.00000 0.00010 0.00040 2.02829 A49 2.35397 -0.00008 0.00000 -0.00289 -0.00259 2.35138 A50 1.87008 -0.00019 0.00000 0.01213 0.01166 1.88175 A51 1.75392 0.00042 0.00000 -0.01506 -0.01475 1.73917 A52 1.54504 -0.00019 0.00000 -0.00063 -0.00054 1.54450 A53 1.86943 -0.00030 0.00000 -0.00367 -0.00360 1.86583 A54 2.20105 0.00032 0.00000 0.00338 0.00312 2.20417 A55 2.10278 0.00000 0.00000 0.00167 0.00189 2.10467 A56 1.11968 0.00011 0.00000 0.00006 -0.00009 1.11959 A57 1.12509 0.00031 0.00000 -0.00160 -0.00169 1.12339 D1 -0.59194 0.00002 0.00000 0.01903 0.01922 -0.57272 D2 2.72132 -0.00011 0.00000 0.00316 0.00346 2.72478 D3 2.93706 0.00036 0.00000 0.02156 0.02136 2.95842 D4 -0.03286 0.00023 0.00000 0.00569 0.00560 -0.02726 D5 1.15231 0.00009 0.00000 -0.00011 -0.00033 1.15198 D6 -1.81762 -0.00004 0.00000 -0.01598 -0.01609 -1.83371 D7 1.18535 0.00020 0.00000 0.02565 0.02559 1.21095 D8 -1.78457 0.00006 0.00000 0.00978 0.00984 -1.77474 D9 0.61109 0.00012 0.00000 -0.09684 -0.09733 0.51376 D10 2.77647 0.00015 0.00000 -0.10309 -0.10354 2.67293 D11 -1.48880 0.00011 0.00000 -0.10837 -0.10848 -1.59728 D12 -2.90505 -0.00024 0.00000 -0.09507 -0.09543 -3.00048 D13 -0.73966 -0.00021 0.00000 -0.10131 -0.10165 -0.84131 D14 1.27824 -0.00025 0.00000 -0.10660 -0.10658 1.17166 D15 -1.14716 -0.00015 0.00000 -0.09448 -0.09467 -1.24183 D16 1.01823 -0.00012 0.00000 -0.10072 -0.10089 0.91734 D17 3.03614 -0.00015 0.00000 -0.10601 -0.10582 2.93031 D18 -1.56700 -0.00016 0.00000 -0.10446 -0.10468 -1.67169 D19 0.59838 -0.00013 0.00000 -0.11070 -0.11090 0.48749 D20 2.61629 -0.00017 0.00000 -0.11599 -0.11583 2.50046 D21 0.96482 0.00002 0.00000 -0.03700 -0.03717 0.92765 D22 -0.97937 -0.00010 0.00000 -0.03868 -0.03884 -1.01821 D23 3.08100 -0.00019 0.00000 -0.04652 -0.04631 3.03468 D24 3.06850 0.00009 0.00000 -0.01747 -0.01839 3.05011 D25 1.12431 -0.00003 0.00000 -0.01915 -0.02006 1.10426 D26 -1.09851 -0.00012 0.00000 -0.02699 -0.02753 -1.12604 D27 -1.15782 0.00008 0.00000 -0.04136 -0.04179 -1.19961 D28 -3.10201 -0.00004 0.00000 -0.04304 -0.04346 3.13772 D29 0.95836 -0.00013 0.00000 -0.05087 -0.05094 0.90742 D30 -0.07231 -0.00024 0.00000 -0.05588 -0.05592 -0.12823 D31 2.03626 -0.00014 0.00000 -0.03485 -0.03564 2.00062 D32 -2.17832 -0.00017 0.00000 -0.05263 -0.05260 -2.23091 D33 -0.00960 -0.00004 0.00000 0.01273 0.01291 0.00331 D34 -2.98375 0.00000 0.00000 0.01867 0.01885 -2.96490 D35 2.96107 0.00007 0.00000 0.02859 0.02865 2.98972 D36 -0.01308 0.00011 0.00000 0.03453 0.03459 0.02151 D37 0.56643 0.00026 0.00000 0.03707 0.03673 0.60316 D38 -2.94672 0.00004 0.00000 0.00666 0.00684 -2.93988 D39 -1.14903 -0.00010 0.00000 0.00028 0.00036 -1.14867 D40 -1.20931 -0.00007 0.00000 0.01660 0.01690 -1.19241 D41 -2.74324 0.00022 0.00000 0.03098 0.03063 -2.71261 D42 0.02680 0.00000 0.00000 0.00057 0.00074 0.02753 D43 1.82448 -0.00014 0.00000 -0.00581 -0.00573 1.81875 D44 1.76420 -0.00011 0.00000 0.01051 0.01080 1.77500 D45 -0.49685 -0.00005 0.00000 -0.11303 -0.11274 -0.60958 D46 -2.65830 -0.00002 0.00000 -0.11586 -0.11562 -2.77392 D47 1.61090 -0.00004 0.00000 -0.11787 -0.11797 1.49293 D48 3.00151 0.00018 0.00000 -0.07885 -0.07845 2.92306 D49 0.84005 0.00021 0.00000 -0.08168 -0.08133 0.75873 D50 -1.17393 0.00019 0.00000 -0.08369 -0.08368 -1.25761 D51 1.24344 0.00001 0.00000 -0.09116 -0.09104 1.15239 D52 -0.91802 0.00004 0.00000 -0.09399 -0.09392 -1.01194 D53 -2.93200 0.00002 0.00000 -0.09600 -0.09628 -3.02828 D54 1.67231 -0.00010 0.00000 -0.09519 -0.09501 1.57730 D55 -0.48915 -0.00007 0.00000 -0.09803 -0.09789 -0.58703 D56 -2.50313 -0.00010 0.00000 -0.10004 -0.10024 -2.60337 D57 1.02718 -0.00023 0.00000 -0.03717 -0.03696 0.99022 D58 -0.92292 -0.00001 0.00000 -0.03095 -0.03067 -0.95359 D59 -3.03038 -0.00001 0.00000 -0.03132 -0.03138 -3.06176 D60 -1.08758 -0.00013 0.00000 -0.02941 -0.02849 -1.11608 D61 -3.03769 0.00010 0.00000 -0.02318 -0.02220 -3.05989 D62 1.13804 0.00010 0.00000 -0.02356 -0.02291 1.11513 D63 -3.13003 -0.00028 0.00000 -0.04914 -0.04883 3.10432 D64 1.20305 -0.00006 0.00000 -0.04291 -0.04254 1.16051 D65 -0.90441 -0.00006 0.00000 -0.04329 -0.04325 -0.94766 D66 0.13220 -0.00003 0.00000 -0.03662 -0.03684 0.09536 D67 -1.98980 -0.00009 0.00000 -0.03440 -0.03366 -2.02346 D68 2.23361 -0.00005 0.00000 -0.04270 -0.04270 2.19091 D69 -0.07533 0.00016 0.00000 0.14134 0.14101 0.06569 D70 -2.24357 0.00011 0.00000 0.15341 0.15330 -2.09026 D71 2.00747 0.00015 0.00000 0.15594 0.15540 2.16287 D72 2.08576 0.00014 0.00000 0.14951 0.14925 2.23501 D73 -0.08249 0.00009 0.00000 0.16157 0.16154 0.07906 D74 -2.11463 0.00013 0.00000 0.16411 0.16363 -1.95100 D75 -2.17050 0.00021 0.00000 0.15431 0.15453 -2.01597 D76 1.94445 0.00016 0.00000 0.16638 0.16682 2.11126 D77 -0.08770 0.00019 0.00000 0.16891 0.16891 0.08121 D78 -1.96428 0.00016 0.00000 0.03422 0.03433 -1.92996 D79 1.17472 0.00025 0.00000 0.04498 0.04514 1.21985 D80 -0.00513 0.00010 0.00000 0.02308 0.02303 0.01790 D81 3.13386 0.00019 0.00000 0.03384 0.03384 -3.11548 D82 2.67385 0.00033 0.00000 0.03279 0.03261 2.70646 D83 -0.47034 0.00041 0.00000 0.04355 0.04342 -0.42692 D84 -0.02673 -0.00026 0.00000 0.03450 0.03447 0.00774 D85 1.84287 0.00001 0.00000 0.02106 0.02116 1.86403 D86 -1.79046 0.00000 0.00000 0.02403 0.02429 -1.76617 D87 -1.87840 -0.00025 0.00000 0.02605 0.02588 -1.85252 D88 -0.00880 0.00002 0.00000 0.01261 0.01257 0.00378 D89 2.64106 0.00000 0.00000 0.01559 0.01570 2.65676 D90 1.75343 -0.00038 0.00000 0.02326 0.02287 1.77629 D91 -2.66015 -0.00011 0.00000 0.00982 0.00956 -2.65060 D92 -0.01030 -0.00012 0.00000 0.01280 0.01268 0.00238 D93 1.74779 -0.00010 0.00000 0.01172 0.01209 1.75988 D94 -1.94694 0.00014 0.00000 0.01871 0.01915 -1.92778 D95 0.01768 -0.00018 0.00000 -0.05088 -0.05081 -0.03313 D96 -3.12186 -0.00025 0.00000 -0.05939 -0.05936 3.10196 D97 -0.02315 0.00018 0.00000 0.05864 0.05869 0.03554 D98 3.11735 0.00027 0.00000 0.07934 0.07941 -3.08642 D99 1.97060 -0.00026 0.00000 -0.03837 -0.03859 1.93201 D100 0.01999 -0.00013 0.00000 -0.04436 -0.04428 -0.02429 D101 -2.66309 -0.00023 0.00000 -0.04784 -0.04773 -2.71082 D102 -1.16961 -0.00037 0.00000 -0.06457 -0.06477 -1.23437 D103 -3.12022 -0.00023 0.00000 -0.07057 -0.07045 3.09251 D104 0.47989 -0.00033 0.00000 -0.07404 -0.07391 0.40598 D105 1.92441 -0.00031 0.00000 0.01563 0.01509 1.93950 D106 -1.76829 -0.00038 0.00000 0.01775 0.01733 -1.75096 Item Value Threshold Converged? Maximum Force 0.003583 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.263175 0.001800 NO RMS Displacement 0.049911 0.001200 NO Predicted change in Energy=-1.274295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335657 1.350742 0.282630 2 6 0 0.924590 0.702872 1.426614 3 6 0 0.917621 -0.693086 1.426943 4 6 0 1.332803 -1.357477 0.265502 5 6 0 2.415091 -0.770848 -0.566789 6 6 0 2.387141 0.752558 -0.598308 7 1 0 1.192607 2.440526 0.181087 8 1 0 0.473902 1.262341 2.261179 9 1 0 0.443579 -1.245552 2.251733 10 1 0 1.158845 -2.441645 0.166904 11 1 0 2.374718 -1.178510 -1.611439 12 1 0 3.394601 -1.115344 -0.129336 13 1 0 2.249602 1.113922 -1.652202 14 1 0 3.385044 1.146698 -0.256393 15 6 0 -0.293816 0.715908 -0.981643 16 6 0 -1.451094 1.139171 -0.145033 17 8 0 -2.102770 -0.008416 0.348064 18 6 0 -1.442944 -1.140778 -0.169721 19 6 0 -0.286653 -0.694599 -0.994344 20 1 0 0.094355 1.374500 -1.768031 21 8 0 -1.930718 2.214001 0.178613 22 8 0 -1.925855 -2.224524 0.117535 23 1 0 0.108054 -1.331215 -1.787580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377466 0.000000 3 C 2.379379 1.395976 0.000000 4 C 2.708275 2.399970 1.400977 0.000000 5 C 2.527418 2.892595 2.494682 1.485998 0.000000 6 C 1.496495 2.498366 2.889813 2.511980 1.523989 7 H 1.103812 2.154672 3.383386 3.801526 3.516633 8 H 2.159882 1.101192 2.171757 3.403510 3.987415 9 H 3.378449 2.169919 1.100096 2.179073 3.472214 10 H 3.798270 3.395545 2.168719 1.102453 2.215406 11 H 3.326298 3.856454 3.404487 2.154187 1.122101 12 H 3.238912 3.439163 2.955629 2.113182 1.126713 13 H 2.152894 3.376940 3.810589 3.259742 2.181253 14 H 2.128889 3.013856 3.508077 3.279475 2.171207 15 C 2.157911 2.698960 3.042061 2.915507 3.117808 16 C 2.827302 2.881720 3.382172 3.761898 4.332833 17 O 3.697887 3.291521 3.279560 3.691875 4.672187 18 C 3.759377 3.398904 2.884793 2.818005 3.896017 19 C 2.906195 3.046486 2.704239 2.156213 2.736428 20 H 2.397207 3.368402 3.893654 3.623907 3.381023 21 O 3.380124 3.463207 4.257055 4.838757 5.324566 22 O 4.842236 4.290499 3.484998 3.375281 4.628746 23 H 3.603564 3.890410 3.375762 2.390784 2.669600 6 7 8 9 10 6 C 0.000000 7 H 2.209888 0.000000 8 H 3.478078 2.496284 0.000000 9 H 3.986554 4.293691 2.508094 0.000000 10 H 3.506735 4.882308 4.309830 2.507738 0.000000 11 H 2.180736 4.208082 4.956614 4.319478 2.497271 12 H 2.173469 4.193966 4.460766 3.794071 2.616379 13 H 1.122583 2.497612 4.299963 4.906072 4.140163 14 H 1.126083 2.583053 3.850492 4.545963 4.243978 15 C 2.708472 2.556501 3.376962 3.853024 3.660536 16 C 3.884196 2.964630 3.083932 3.875716 4.441996 17 O 4.651237 4.109100 3.451676 3.411503 4.073273 18 C 4.293944 4.460373 3.918999 3.071381 2.928289 19 C 3.065988 3.660445 3.873820 3.372506 2.547573 20 H 2.648005 2.478231 4.048600 4.810938 4.409089 21 O 4.624211 3.131529 3.320381 4.680130 5.587537 22 O 5.289366 5.611732 4.744710 3.335776 3.092726 23 H 3.309187 4.390664 4.822118 4.054129 2.481376 11 12 13 14 15 11 H 0.000000 12 H 1.800217 0.000000 13 H 2.296205 2.932536 0.000000 14 H 2.874630 2.265627 1.799607 0.000000 15 C 3.332647 4.205274 2.660270 3.774331 0.000000 16 C 4.707317 5.344516 3.995916 4.837426 1.489417 17 O 5.025602 5.627992 4.919740 5.640546 2.359043 18 C 4.080995 4.837781 4.573435 5.343176 2.329591 19 C 2.774504 3.804852 3.183726 4.173285 1.410583 20 H 3.426723 4.447051 2.174029 3.628440 1.096734 21 O 5.766298 6.287956 4.694372 5.439273 2.503982 22 O 4.751676 5.440449 5.631308 6.301636 3.538063 23 H 2.278620 3.687515 3.253190 4.384433 2.236458 16 17 18 19 20 16 C 0.000000 17 O 1.408823 0.000000 18 C 2.280097 1.409154 0.000000 19 C 2.332374 2.360336 1.488653 0.000000 20 H 2.253423 3.349280 3.353282 2.241635 0.000000 21 O 1.220673 2.235498 3.407902 3.541007 2.931741 22 O 3.407167 2.235079 1.220748 2.502785 4.537575 23 H 3.351374 3.346418 2.249295 1.091007 2.705820 21 22 23 21 O 0.000000 22 O 4.438948 0.000000 23 H 4.537737 2.926474 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 -1.295898 -1.360302 0.290441 2 6 0 -0.842352 -0.725214 1.425506 3 6 0 -0.840419 0.670646 1.443365 4 6 0 -1.303509 1.347906 0.307758 5 6 0 -2.415671 0.767366 -0.488646 6 6 0 -2.383482 -0.755394 -0.540669 7 1 0 -1.153030 -2.448122 0.169449 8 1 0 -0.357063 -1.293297 2.234456 9 1 0 -0.336198 1.214619 2.255809 10 1 0 -1.137495 2.433937 0.216216 11 1 0 -2.418026 1.188322 -1.528790 12 1 0 -3.378394 1.102289 -0.008569 13 1 0 -2.286333 -1.102879 -1.603688 14 1 0 -3.365684 -1.157913 -0.164745 15 6 0 0.280110 -0.702889 -1.028871 16 6 0 1.471023 -1.131897 -0.243989 17 8 0 2.137499 0.012056 0.237638 18 6 0 1.453667 1.148129 -0.239255 19 6 0 0.267355 0.707625 -1.023288 20 1 0 -0.136408 -1.353109 -1.807685 21 8 0 1.966925 -2.208737 0.046767 22 8 0 1.943618 2.230147 0.042545 23 1 0 -0.160644 1.352558 -1.792167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584544 0.8604892 0.6524281 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8971932850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007946 -0.000064 -0.003768 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509411417105E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008083753 0.009374677 -0.017626687 2 6 -0.003082063 -0.007324546 0.013758623 3 6 0.001233713 -0.006119855 -0.004865470 4 6 -0.005682802 0.002097611 0.008235274 5 6 0.001433223 0.002098363 -0.000749347 6 6 -0.000717878 0.000966224 0.001732545 7 1 0.000165094 -0.000194636 0.000008174 8 1 -0.000609958 -0.000347763 0.000224573 9 1 0.000115722 -0.000428759 -0.000064414 10 1 0.000786178 0.000066225 0.000001464 11 1 -0.000573405 0.000163659 0.000024501 12 1 0.000232782 0.000399724 -0.000308390 13 1 0.000364368 -0.000297401 0.000012594 14 1 -0.000487722 -0.000201621 0.000306928 15 6 0.000209132 -0.000002811 -0.001796129 16 6 0.000745233 -0.000436973 0.000022599 17 8 -0.000883488 -0.000179861 -0.000475016 18 6 -0.000980699 -0.000020556 -0.000388197 19 6 0.000120107 0.002746912 0.001153087 20 1 -0.001473814 -0.001815600 0.001530129 21 8 0.000137352 -0.000361059 -0.000009625 22 8 0.000564695 0.000238973 0.000584755 23 1 0.000300478 -0.000420924 -0.001311971 ------------------------------------------------------------------- Cartesian Forces: Max 0.017626687 RMS 0.003658276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015634102 RMS 0.001430479 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 --- -0.05137 0.00024 0.00340 0.00879 0.01001 Eigenvalues --- 0.01234 0.01258 0.01593 0.01611 0.01652 Eigenvalues --- 0.02069 0.02160 0.02256 0.02877 0.03113 Eigenvalues --- 0.03297 0.03309 0.03341 0.03470 0.03504 Eigenvalues --- 0.03643 0.03806 0.04524 0.04592 0.05227 Eigenvalues --- 0.05828 0.06388 0.06891 0.07082 0.07114 Eigenvalues --- 0.08933 0.09643 0.10372 0.10501 0.10562 Eigenvalues --- 0.13247 0.14570 0.16426 0.17012 0.22620 Eigenvalues --- 0.24973 0.25775 0.30230 0.30600 0.32147 Eigenvalues --- 0.32235 0.33329 0.33913 0.34154 0.34896 Eigenvalues --- 0.35711 0.35910 0.37651 0.37806 0.39814 Eigenvalues --- 0.40039 0.41018 0.41445 0.51742 0.57022 Eigenvalues --- 0.68355 1.18466 1.193011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45366 0.44620 0.22646 0.20652 0.17826 D91 D101 A57 D37 D86 1 -0.15601 -0.13161 0.12760 -0.12314 0.12226 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05868 -0.10925 -0.00051 -0.05137 2 R2 0.01972 -0.01885 0.00024 0.00024 3 R3 0.00603 -0.00615 0.00038 0.00340 4 R4 -0.22898 0.45366 -0.00046 0.00879 5 R5 0.11375 0.22646 -0.00071 0.01001 6 R6 -0.03169 0.06667 -0.00009 0.01234 7 R7 -0.00253 0.00387 -0.00012 0.01258 8 R8 0.04995 -0.10479 -0.00005 0.01593 9 R9 -0.00239 0.00342 0.00007 0.01611 10 R10 0.01825 -0.00984 -0.00003 0.01652 11 R11 0.00621 -0.00768 0.00091 0.02069 12 R12 -0.23268 0.44620 0.00006 0.02160 13 R13 0.09618 0.20652 0.00014 0.02256 14 R14 0.00039 0.00687 0.00000 0.02877 15 R15 -0.00191 -0.00090 0.00021 0.03113 16 R16 -0.00248 0.00340 -0.00116 0.03297 17 R17 -0.00195 -0.00120 -0.00076 0.03309 18 R18 -0.00242 0.00346 0.00112 0.03341 19 R19 0.00553 -0.00792 0.00031 0.03470 20 R20 0.06440 -0.09117 0.00033 0.03504 21 R21 0.01647 -0.01536 0.00015 0.03643 22 R22 -0.00143 0.00555 0.00073 0.03806 23 R23 0.00070 -0.00156 -0.00033 0.04524 24 R24 -0.00192 0.00412 0.00043 0.04592 25 R25 0.00505 -0.00297 0.00073 0.05227 26 R26 0.00069 -0.00134 -0.00084 0.05828 27 R27 0.01603 -0.02166 0.00084 0.06388 28 A1 -0.04584 0.02235 -0.00046 0.06891 29 A2 -0.00982 0.01913 -0.00067 0.07082 30 A3 0.13245 -0.03796 0.00070 0.07114 31 A4 0.12698 -0.06773 0.00115 0.08933 32 A5 -0.00438 0.01306 0.00050 0.09643 33 A6 0.02000 -0.05811 -0.00080 0.10372 34 A7 0.01962 -0.04647 -0.00003 0.10501 35 A8 0.00283 -0.04977 0.00076 0.10562 36 A9 0.00791 -0.02379 0.00056 0.13247 37 A10 -0.01877 0.02310 0.00073 0.14570 38 A11 -0.00603 0.01137 0.00201 0.16426 39 A12 0.02635 -0.03461 0.00005 0.17012 40 A13 -0.02447 0.02725 -0.00062 0.22620 41 A14 0.02901 -0.03516 0.00359 0.24973 42 A15 -0.00270 0.00932 -0.00007 0.25775 43 A16 -0.04208 0.01635 -0.00031 0.30230 44 A17 -0.01395 0.03080 -0.00131 0.30600 45 A18 0.13075 -0.04024 0.00003 0.32147 46 A19 0.12827 -0.06981 0.00029 0.32235 47 A20 -0.00632 0.00907 0.01064 0.33329 48 A21 0.00581 -0.05823 -0.00322 0.33913 49 A22 -0.00796 -0.04276 -0.00344 0.34154 50 A23 0.02009 -0.04537 -0.00087 0.34896 51 A24 0.03470 -0.02598 0.00542 0.35711 52 A25 -0.01983 0.01993 -0.00170 0.35910 53 A26 0.00323 0.00819 0.00048 0.37651 54 A27 0.00446 -0.01726 -0.00554 0.37806 55 A28 0.00465 0.00630 0.00703 0.39814 56 A29 0.00499 -0.02011 -0.00814 0.40039 57 A30 0.00400 0.00060 0.00226 0.41018 58 A31 -0.01718 0.01341 -0.00239 0.41445 59 A32 0.00281 0.00839 0.00509 0.51742 60 A33 0.00339 -0.01686 -0.00104 0.57022 61 A34 0.00341 0.00926 0.00178 0.68355 62 A35 0.00440 -0.01682 0.00007 1.18466 63 A36 0.00461 0.00099 -0.00053 1.19301 64 A37 0.01318 -0.05293 0.000001000.00000 65 A38 -0.01719 -0.01478 0.000001000.00000 66 A39 0.16631 -0.09129 0.000001000.00000 67 A40 -0.01175 0.02327 0.000001000.00000 68 A41 -0.01853 0.02839 0.000001000.00000 69 A42 -0.05576 0.02837 0.000001000.00000 70 A43 0.00718 -0.01634 0.000001000.00000 71 A44 -0.00474 0.01252 0.000001000.00000 72 A45 -0.00247 0.00387 0.000001000.00000 73 A46 0.00819 -0.00507 0.000001000.00000 74 A47 0.00623 -0.01121 0.000001000.00000 75 A48 -0.00210 0.00369 0.000001000.00000 76 A49 -0.00424 0.00790 0.000001000.00000 77 A50 0.01557 -0.01026 0.000001000.00000 78 A51 -0.01230 -0.03468 0.000001000.00000 79 A52 0.15941 -0.09747 0.000001000.00000 80 A53 -0.00957 0.01170 0.000001000.00000 81 A54 -0.06927 0.03733 0.000001000.00000 82 A55 -0.00800 0.02428 0.000001000.00000 83 A56 -0.15952 0.12194 0.000001000.00000 84 A57 -0.15463 0.12760 0.000001000.00000 85 D1 -0.16229 0.11412 0.000001000.00000 86 D2 -0.17583 0.11827 0.000001000.00000 87 D3 0.01729 -0.05105 0.000001000.00000 88 D4 0.00375 -0.04691 0.000001000.00000 89 D5 -0.06646 0.02669 0.000001000.00000 90 D6 -0.08001 0.03084 0.000001000.00000 91 D7 -0.07626 0.01526 0.000001000.00000 92 D8 -0.08980 0.01941 0.000001000.00000 93 D9 0.15781 -0.11903 0.000001000.00000 94 D10 0.15200 -0.09080 0.000001000.00000 95 D11 0.16078 -0.09448 0.000001000.00000 96 D12 -0.01460 0.04016 0.000001000.00000 97 D13 -0.02042 0.06838 0.000001000.00000 98 D14 -0.01163 0.06470 0.000001000.00000 99 D15 -0.00214 -0.04254 0.000001000.00000 100 D16 -0.00795 -0.01432 0.000001000.00000 101 D17 0.00083 -0.01800 0.000001000.00000 102 D18 0.00587 -0.01478 0.000001000.00000 103 D19 0.00006 0.01345 0.000001000.00000 104 D20 0.00884 0.00976 0.000001000.00000 105 D21 0.01164 0.00213 0.000001000.00000 106 D22 0.02453 0.00260 0.000001000.00000 107 D23 0.02562 0.00947 0.000001000.00000 108 D24 -0.01065 0.00809 0.000001000.00000 109 D25 0.00224 0.00857 0.000001000.00000 110 D26 0.00333 0.01543 0.000001000.00000 111 D27 -0.01089 0.00307 0.000001000.00000 112 D28 0.00200 0.00355 0.000001000.00000 113 D29 0.00309 0.01042 0.000001000.00000 114 D30 0.02181 0.01668 0.000001000.00000 115 D31 0.01231 -0.00650 0.000001000.00000 116 D32 0.00099 0.02429 0.000001000.00000 117 D33 0.00045 0.00598 0.000001000.00000 118 D34 -0.01098 -0.00422 0.000001000.00000 119 D35 0.01095 0.00609 0.000001000.00000 120 D36 -0.00048 -0.00411 0.000001000.00000 121 D37 0.15996 -0.12314 0.000001000.00000 122 D38 -0.01528 0.03565 0.000001000.00000 123 D39 0.08441 -0.03457 0.000001000.00000 124 D40 0.11130 -0.02501 0.000001000.00000 125 D41 0.17471 -0.11748 0.000001000.00000 126 D42 -0.00053 0.04132 0.000001000.00000 127 D43 0.09916 -0.02891 0.000001000.00000 128 D44 0.12606 -0.01935 0.000001000.00000 129 D45 -0.15098 0.11278 0.000001000.00000 130 D46 -0.14488 0.08341 0.000001000.00000 131 D47 -0.15383 0.08817 0.000001000.00000 132 D48 0.02115 -0.04676 0.000001000.00000 133 D49 0.02726 -0.07612 0.000001000.00000 134 D50 0.01830 -0.07137 0.000001000.00000 135 D51 -0.00360 0.03448 0.000001000.00000 136 D52 0.00251 0.00511 0.000001000.00000 137 D53 -0.00644 0.00987 0.000001000.00000 138 D54 -0.01570 0.00851 0.000001000.00000 139 D55 -0.00960 -0.02086 0.000001000.00000 140 D56 -0.01855 -0.01611 0.000001000.00000 141 D57 -0.04595 -0.00919 0.000001000.00000 142 D58 -0.03522 -0.00456 0.000001000.00000 143 D59 -0.05526 -0.00904 0.000001000.00000 144 D60 -0.02811 -0.00718 0.000001000.00000 145 D61 -0.01737 -0.00256 0.000001000.00000 146 D62 -0.03742 -0.00704 0.000001000.00000 147 D63 -0.02650 0.00368 0.000001000.00000 148 D64 -0.01576 0.00831 0.000001000.00000 149 D65 -0.03580 0.00383 0.000001000.00000 150 D66 -0.05934 -0.01482 0.000001000.00000 151 D67 -0.03704 0.01468 0.000001000.00000 152 D68 -0.02508 -0.00998 0.000001000.00000 153 D69 -0.00489 0.00738 0.000001000.00000 154 D70 0.00132 -0.02048 0.000001000.00000 155 D71 -0.00872 -0.01718 0.000001000.00000 156 D72 -0.01164 0.03757 0.000001000.00000 157 D73 -0.00543 0.00971 0.000001000.00000 158 D74 -0.01547 0.01301 0.000001000.00000 159 D75 -0.00125 0.03019 0.000001000.00000 160 D76 0.00497 0.00233 0.000001000.00000 161 D77 -0.00507 0.00563 0.000001000.00000 162 D78 0.01299 -0.02402 0.000001000.00000 163 D79 0.01690 -0.03155 0.000001000.00000 164 D80 -0.00416 -0.05406 0.000001000.00000 165 D81 -0.00024 -0.06159 0.000001000.00000 166 D82 -0.18732 0.10947 0.000001000.00000 167 D83 -0.18340 0.10194 0.000001000.00000 168 D84 0.01405 0.00214 0.000001000.00000 169 D85 0.00252 -0.03622 0.000001000.00000 170 D86 -0.17747 0.12226 0.000001000.00000 171 D87 0.01117 0.05815 0.000001000.00000 172 D88 -0.00036 0.01978 0.000001000.00000 173 D89 -0.18035 0.17826 0.000001000.00000 174 D90 0.19458 -0.11764 0.000001000.00000 175 D91 0.18305 -0.15601 0.000001000.00000 176 D92 0.00306 0.00247 0.000001000.00000 177 D93 0.11257 -0.11336 0.000001000.00000 178 D94 -0.09336 0.08245 0.000001000.00000 179 D95 0.00686 0.06725 0.000001000.00000 180 D96 0.00373 0.07328 0.000001000.00000 181 D97 -0.00705 -0.05495 0.000001000.00000 182 D98 -0.00226 -0.07116 0.000001000.00000 183 D99 0.01389 -0.00070 0.000001000.00000 184 D100 0.00475 0.02065 0.000001000.00000 185 D101 0.19299 -0.13161 0.000001000.00000 186 D102 0.00793 0.01962 0.000001000.00000 187 D103 -0.00122 0.04097 0.000001000.00000 188 D104 0.18703 -0.11129 0.000001000.00000 189 D105 0.12589 -0.07919 0.000001000.00000 190 D106 -0.08005 0.09651 0.000001000.00000 RFO step: Lambda0=4.990270283D-06 Lambda=-1.40701632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01690906 RMS(Int)= 0.00021279 Iteration 2 RMS(Cart)= 0.00023580 RMS(Int)= 0.00008431 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60303 0.01563 0.00000 0.04481 0.04485 2.64788 R2 2.82796 -0.00330 0.00000 -0.01391 -0.01389 2.81407 R3 2.08590 -0.00021 0.00000 -0.00320 -0.00320 2.08270 R4 4.07786 0.00099 0.00000 0.00423 0.00403 4.08189 R5 4.53006 -0.00067 0.00000 -0.00587 -0.00575 4.52431 R6 2.63801 0.00096 0.00000 0.00418 0.00423 2.64224 R7 2.08095 0.00024 0.00000 -0.00185 -0.00185 2.07910 R8 2.64746 -0.00600 0.00000 -0.02794 -0.02793 2.61953 R9 2.07888 0.00012 0.00000 0.00127 0.00127 2.08015 R10 2.80813 0.00335 0.00000 0.01215 0.01217 2.82030 R11 2.08333 -0.00019 0.00000 0.00030 0.00030 2.08364 R12 4.07465 0.00061 0.00000 0.01935 0.01924 4.09389 R13 4.51793 0.00101 0.00000 0.02575 0.02584 4.54376 R14 2.87992 -0.00043 0.00000 -0.00104 -0.00101 2.87891 R15 2.12046 -0.00006 0.00000 -0.00044 -0.00044 2.12002 R16 2.12918 -0.00004 0.00000 -0.00056 -0.00056 2.12862 R17 2.12138 -0.00015 0.00000 0.00075 0.00075 2.12212 R18 2.12799 -0.00041 0.00000 -0.00069 -0.00069 2.12729 R19 2.81459 -0.00032 0.00000 0.00067 0.00068 2.81527 R20 2.66561 -0.00111 0.00000 -0.00803 -0.00809 2.65752 R21 2.07253 -0.00145 0.00000 -0.00574 -0.00570 2.06683 R22 2.66229 0.00029 0.00000 0.00018 0.00017 2.66246 R23 2.30674 -0.00037 0.00000 -0.00036 -0.00036 2.30638 R24 2.66292 -0.00029 0.00000 0.00101 0.00099 2.66391 R25 2.81315 0.00029 0.00000 0.00116 0.00116 2.81431 R26 2.30688 -0.00030 0.00000 -0.00043 -0.00043 2.30645 R27 2.06170 0.00043 0.00000 0.00370 0.00373 2.06544 A1 2.10664 -0.00106 0.00000 -0.01009 -0.01005 2.09659 A2 2.09680 0.00088 0.00000 -0.00731 -0.00731 2.08949 A3 1.69397 -0.00120 0.00000 -0.00983 -0.00976 1.68421 A4 2.16588 -0.00146 0.00000 -0.01201 -0.01208 2.15379 A5 2.01701 0.00025 0.00000 0.01478 0.01470 2.03171 A6 1.63894 0.00089 0.00000 0.01005 0.00987 1.64881 A7 1.43460 0.00115 0.00000 0.02352 0.02345 1.45805 A8 1.70994 0.00016 0.00000 0.00767 0.00758 1.71752 A9 1.41458 0.00030 0.00000 0.00197 0.00193 1.41651 A10 2.06237 -0.00211 0.00000 0.00181 0.00169 2.06406 A11 2.10900 0.00157 0.00000 -0.00417 -0.00418 2.10482 A12 2.10114 0.00044 0.00000 -0.00026 -0.00029 2.10085 A13 2.06298 0.00082 0.00000 -0.00078 -0.00090 2.06208 A14 2.09962 0.00007 0.00000 0.00023 0.00026 2.09988 A15 2.10726 -0.00086 0.00000 0.00256 0.00258 2.10984 A16 2.08628 0.00096 0.00000 0.00079 0.00082 2.08710 A17 2.08719 -0.00116 0.00000 0.00886 0.00881 2.09600 A18 1.68707 0.00154 0.00000 0.00672 0.00670 1.69377 A19 2.15904 0.00150 0.00000 0.00582 0.00565 2.16468 A20 2.04099 0.00004 0.00000 -0.01025 -0.01022 2.03077 A21 1.66936 -0.00155 0.00000 -0.00890 -0.00902 1.66034 A22 1.45835 -0.00148 0.00000 -0.01732 -0.01734 1.44102 A23 1.70274 0.00039 0.00000 0.00339 0.00338 1.70612 A24 1.42343 0.00035 0.00000 0.00905 0.00901 1.43244 A25 1.97452 0.00167 0.00000 0.00649 0.00644 1.98096 A26 1.93029 -0.00035 0.00000 -0.00675 -0.00675 1.92355 A27 1.87026 -0.00046 0.00000 0.00073 0.00077 1.87103 A28 1.92117 -0.00110 0.00000 0.00014 0.00012 1.92129 A29 1.90669 -0.00019 0.00000 -0.00417 -0.00411 1.90257 A30 1.85632 0.00038 0.00000 0.00341 0.00340 1.85972 A31 1.98262 -0.00055 0.00000 -0.00084 -0.00087 1.98176 A32 1.91547 0.00011 0.00000 0.00544 0.00547 1.92094 A33 1.87969 0.00034 0.00000 -0.00057 -0.00059 1.87910 A34 1.92138 -0.00003 0.00000 -0.00645 -0.00651 1.91487 A35 1.90429 0.00021 0.00000 0.00310 0.00318 1.90747 A36 1.85559 -0.00004 0.00000 -0.00052 -0.00052 1.85506 A37 1.74572 0.00098 0.00000 0.02168 0.02180 1.76752 A38 1.87089 -0.00019 0.00000 0.00033 0.00000 1.87089 A39 1.54696 -0.00049 0.00000 -0.00382 -0.00368 1.54328 A40 1.86834 -0.00052 0.00000 0.00012 0.00007 1.86840 A41 2.10263 -0.00005 0.00000 -0.01072 -0.01083 2.09179 A42 2.20460 0.00049 0.00000 0.00222 0.00229 2.20689 A43 1.90131 0.00057 0.00000 0.00038 0.00034 1.90165 A44 2.35245 -0.00021 0.00000 -0.00032 -0.00033 2.35212 A45 2.02940 -0.00037 0.00000 -0.00013 -0.00013 2.02927 A46 1.88532 -0.00044 0.00000 -0.00073 -0.00081 1.88452 A47 1.90328 -0.00029 0.00000 -0.00159 -0.00166 1.90163 A48 2.02829 0.00011 0.00000 0.00059 0.00059 2.02888 A49 2.35138 0.00018 0.00000 0.00124 0.00124 2.35262 A50 1.88175 0.00097 0.00000 0.00329 0.00301 1.88476 A51 1.73917 -0.00091 0.00000 -0.01600 -0.01588 1.72329 A52 1.54450 0.00015 0.00000 0.00373 0.00381 1.54831 A53 1.86583 0.00068 0.00000 0.00260 0.00262 1.86845 A54 2.20417 -0.00124 0.00000 -0.00201 -0.00194 2.20222 A55 2.10467 0.00042 0.00000 0.00313 0.00305 2.10772 A56 1.11959 0.00078 0.00000 0.00463 0.00449 1.12408 A57 1.12339 -0.00014 0.00000 -0.00178 -0.00187 1.12152 D1 -0.57272 -0.00045 0.00000 -0.01029 -0.01026 -0.58298 D2 2.72478 0.00017 0.00000 0.00870 0.00874 2.73352 D3 2.95842 -0.00071 0.00000 -0.00570 -0.00573 2.95269 D4 -0.02726 -0.00008 0.00000 0.01329 0.01327 -0.01399 D5 1.15198 -0.00038 0.00000 -0.00669 -0.00673 1.14525 D6 -1.83371 0.00024 0.00000 0.01230 0.01227 -1.82144 D7 1.21095 -0.00079 0.00000 0.00586 0.00572 1.21667 D8 -1.77474 -0.00016 0.00000 0.02484 0.02472 -1.75002 D9 0.51376 -0.00048 0.00000 -0.01366 -0.01360 0.50015 D10 2.67293 -0.00083 0.00000 -0.01855 -0.01858 2.65435 D11 -1.59728 -0.00063 0.00000 -0.01663 -0.01666 -1.61394 D12 -3.00048 -0.00009 0.00000 -0.02245 -0.02245 -3.02293 D13 -0.84131 -0.00043 0.00000 -0.02734 -0.02743 -0.86874 D14 1.17166 -0.00024 0.00000 -0.02542 -0.02550 1.14616 D15 -1.24183 0.00058 0.00000 -0.00646 -0.00635 -1.24818 D16 0.91734 0.00023 0.00000 -0.01136 -0.01133 0.90602 D17 2.93031 0.00043 0.00000 -0.00944 -0.00940 2.92091 D18 -1.67169 0.00080 0.00000 -0.01165 -0.01140 -1.68308 D19 0.48749 0.00045 0.00000 -0.01654 -0.01638 0.47111 D20 2.50046 0.00065 0.00000 -0.01463 -0.01445 2.48601 D21 0.92765 0.00065 0.00000 -0.01387 -0.01387 0.91378 D22 -1.01821 0.00088 0.00000 -0.02283 -0.02284 -1.04105 D23 3.03468 0.00058 0.00000 -0.02384 -0.02392 3.01077 D24 3.05011 -0.00046 0.00000 -0.02382 -0.02384 3.02627 D25 1.10426 -0.00022 0.00000 -0.03277 -0.03281 1.07145 D26 -1.12604 -0.00053 0.00000 -0.03379 -0.03389 -1.15993 D27 -1.19961 -0.00001 0.00000 -0.00571 -0.00567 -1.20528 D28 3.13772 0.00023 0.00000 -0.01466 -0.01464 3.12308 D29 0.90742 -0.00008 0.00000 -0.01568 -0.01571 0.89170 D30 -0.12823 0.00080 0.00000 -0.02776 -0.02766 -0.15589 D31 2.00062 -0.00007 0.00000 -0.02660 -0.02666 1.97396 D32 -2.23091 -0.00017 0.00000 -0.01757 -0.01755 -2.24846 D33 0.00331 0.00016 0.00000 0.01883 0.01879 0.02210 D34 -2.96490 0.00004 0.00000 0.00554 0.00556 -2.95934 D35 2.98972 -0.00035 0.00000 -0.00043 -0.00053 2.98919 D36 0.02151 -0.00047 0.00000 -0.01373 -0.01376 0.00776 D37 0.60316 -0.00037 0.00000 -0.00956 -0.00960 0.59357 D38 -2.93988 -0.00080 0.00000 -0.01359 -0.01359 -2.95347 D39 -1.14867 0.00031 0.00000 -0.00333 -0.00322 -1.15189 D40 -1.19241 -0.00017 0.00000 0.00992 0.01002 -1.18239 D41 -2.71261 -0.00016 0.00000 0.00355 0.00347 -2.70914 D42 0.02753 -0.00058 0.00000 -0.00048 -0.00052 0.02701 D43 1.81875 0.00053 0.00000 0.00979 0.00984 1.82859 D44 1.77500 0.00005 0.00000 0.02303 0.02309 1.79809 D45 -0.60958 -0.00141 0.00000 -0.01610 -0.01614 -0.62572 D46 -2.77392 -0.00093 0.00000 -0.01591 -0.01585 -2.78977 D47 1.49293 -0.00094 0.00000 -0.01686 -0.01681 1.47612 D48 2.92306 -0.00072 0.00000 -0.01641 -0.01648 2.90659 D49 0.75873 -0.00024 0.00000 -0.01622 -0.01619 0.74253 D50 -1.25761 -0.00024 0.00000 -0.01717 -0.01715 -1.27476 D51 1.15239 -0.00033 0.00000 -0.01340 -0.01352 1.13887 D52 -1.01194 0.00015 0.00000 -0.01320 -0.01324 -1.02518 D53 -3.02828 0.00014 0.00000 -0.01415 -0.01419 -3.04247 D54 1.57730 -0.00030 0.00000 -0.01968 -0.01983 1.55747 D55 -0.58703 0.00018 0.00000 -0.01948 -0.01954 -0.60658 D56 -2.60337 0.00017 0.00000 -0.02043 -0.02050 -2.62387 D57 0.99022 0.00186 0.00000 -0.02421 -0.02426 0.96597 D58 -0.95359 0.00119 0.00000 -0.02149 -0.02151 -0.97510 D59 -3.06176 0.00080 0.00000 -0.02422 -0.02419 -3.08595 D60 -1.11608 0.00089 0.00000 -0.02453 -0.02455 -1.14062 D61 -3.05989 0.00022 0.00000 -0.02180 -0.02180 -3.08169 D62 1.11513 -0.00017 0.00000 -0.02453 -0.02448 1.09065 D63 3.10432 0.00109 0.00000 -0.01283 -0.01285 3.09147 D64 1.16051 0.00042 0.00000 -0.01010 -0.01011 1.15040 D65 -0.94766 0.00003 0.00000 -0.01283 -0.01279 -0.96045 D66 0.09536 0.00103 0.00000 -0.02866 -0.02871 0.06665 D67 -2.02346 0.00049 0.00000 -0.01889 -0.01889 -2.04235 D68 2.19091 0.00018 0.00000 -0.01041 -0.01036 2.18055 D69 0.06569 -0.00043 0.00000 0.01625 0.01628 0.08196 D70 -2.09026 -0.00016 0.00000 0.01466 0.01472 -2.07554 D71 2.16287 -0.00021 0.00000 0.01716 0.01721 2.18008 D72 2.23501 -0.00051 0.00000 0.01226 0.01224 2.24724 D73 0.07906 -0.00024 0.00000 0.01068 0.01068 0.08974 D74 -1.95100 -0.00029 0.00000 0.01317 0.01317 -1.93783 D75 -2.01597 -0.00079 0.00000 0.01404 0.01402 -2.00195 D76 2.11126 -0.00052 0.00000 0.01245 0.01247 2.12373 D77 0.08121 -0.00058 0.00000 0.01494 0.01496 0.09616 D78 -1.92996 -0.00040 0.00000 -0.02246 -0.02232 -1.95228 D79 1.21985 -0.00006 0.00000 -0.01107 -0.01098 1.20887 D80 0.01790 -0.00037 0.00000 -0.01339 -0.01345 0.00444 D81 -3.11548 -0.00004 0.00000 -0.00200 -0.00211 -3.11760 D82 2.70646 -0.00040 0.00000 -0.02865 -0.02847 2.67798 D83 -0.42692 -0.00006 0.00000 -0.01726 -0.01713 -0.44405 D84 0.00774 0.00152 0.00000 0.04163 0.04162 0.04936 D85 1.86403 0.00119 0.00000 0.02604 0.02605 1.89008 D86 -1.76617 0.00113 0.00000 0.03495 0.03503 -1.73114 D87 -1.85252 0.00071 0.00000 0.01705 0.01702 -1.83550 D88 0.00378 0.00038 0.00000 0.00146 0.00145 0.00523 D89 2.65676 0.00032 0.00000 0.01037 0.01043 2.66719 D90 1.77629 0.00095 0.00000 0.03786 0.03780 1.81409 D91 -2.65060 0.00061 0.00000 0.02227 0.02223 -2.62837 D92 0.00238 0.00056 0.00000 0.03119 0.03121 0.03359 D93 1.75988 0.00085 0.00000 0.02201 0.02214 1.78201 D94 -1.92778 0.00050 0.00000 0.00200 0.00229 -1.92549 D95 -0.03313 0.00021 0.00000 0.02027 0.02036 -0.01277 D96 3.10196 -0.00006 0.00000 0.01125 0.01138 3.11334 D97 0.03554 0.00000 0.00000 -0.01944 -0.01951 0.01603 D98 -3.08642 -0.00012 0.00000 -0.02945 -0.02955 -3.11597 D99 1.93201 0.00064 0.00000 0.00898 0.00880 1.94082 D100 -0.02429 -0.00026 0.00000 0.01096 0.01102 -0.01327 D101 -2.71082 0.00036 0.00000 0.00438 0.00430 -2.70652 D102 -1.23437 0.00080 0.00000 0.02161 0.02147 -1.21291 D103 3.09251 -0.00011 0.00000 0.02358 0.02368 3.11619 D104 0.40598 0.00051 0.00000 0.01700 0.01697 0.42295 D105 1.93950 0.00102 0.00000 0.00655 0.00627 1.94577 D106 -1.75096 0.00093 0.00000 0.01615 0.01599 -1.73497 Item Value Threshold Converged? Maximum Force 0.015634 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.059634 0.001800 NO RMS Displacement 0.016899 0.001200 NO Predicted change in Energy=-7.316488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353142 1.359640 0.264188 2 6 0 0.939047 0.703076 1.430723 3 6 0 0.911504 -0.694864 1.429378 4 6 0 1.321213 -1.355909 0.281904 5 6 0 2.414173 -0.775454 -0.552293 6 6 0 2.391241 0.746734 -0.610021 7 1 0 1.216335 2.449398 0.172692 8 1 0 0.490421 1.267467 2.261784 9 1 0 0.434048 -1.241963 2.256668 10 1 0 1.148095 -2.439747 0.176628 11 1 0 2.377536 -1.200873 -1.589723 12 1 0 3.390748 -1.110877 -0.102174 13 1 0 2.248484 1.083436 -1.671782 14 1 0 3.391831 1.146366 -0.283907 15 6 0 -0.301947 0.728694 -0.972085 16 6 0 -1.463776 1.132813 -0.131681 17 8 0 -2.119185 -0.025543 0.330584 18 6 0 -1.440211 -1.146267 -0.189195 19 6 0 -0.284998 -0.677150 -1.003644 20 1 0 0.064723 1.400598 -1.753315 21 8 0 -1.949908 2.199926 0.206735 22 8 0 -1.903066 -2.238600 0.097587 23 1 0 0.124908 -1.299658 -1.803065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401198 0.000000 3 C 2.402852 1.398211 0.000000 4 C 2.715794 2.388567 1.386195 0.000000 5 C 2.520130 2.880000 2.488278 1.492439 0.000000 6 C 1.489142 2.505076 2.902925 2.522221 1.523455 7 H 1.102116 2.170063 3.399789 3.808318 3.515692 8 H 2.177883 1.100212 2.172775 3.390021 3.974088 9 H 3.403388 2.172645 1.100768 2.167888 3.468254 10 H 3.805923 3.390249 2.161013 1.102614 2.214531 11 H 3.323040 3.849333 3.394151 2.154726 1.121867 12 H 3.223276 3.413361 2.943699 2.119087 1.126416 13 H 2.150792 3.388928 3.816681 3.259927 2.176277 14 H 2.121826 3.025328 3.532350 3.296813 2.172841 15 C 2.160042 2.704479 3.044011 2.924501 3.133049 16 C 2.853627 2.898161 3.379240 3.757785 4.342451 17 O 3.739010 3.330762 3.292478 3.688981 4.679014 18 C 3.779940 3.421267 2.890347 2.809154 3.889167 19 C 2.905067 3.054415 2.711370 2.166394 2.738413 20 H 2.394163 3.374770 3.903528 3.649550 3.420171 21 O 3.408742 3.476315 4.249982 4.832168 5.336124 22 O 4.855716 4.302129 3.475427 3.347998 4.604529 23 H 3.585242 3.889877 3.381301 2.404455 2.660819 6 7 8 9 10 6 C 0.000000 7 H 2.211811 0.000000 8 H 3.483036 2.507632 0.000000 9 H 4.000428 4.310577 2.510068 0.000000 10 H 3.509685 4.889623 4.303934 2.504220 0.000000 11 H 2.180178 4.216512 4.948536 4.309705 2.483209 12 H 2.169710 4.180811 4.433589 3.784626 2.621663 13 H 1.122980 2.516598 4.312493 4.912472 4.127989 14 H 1.125716 2.576657 3.861786 4.572430 4.255191 15 C 2.717476 2.564472 3.372837 3.853573 3.668948 16 C 3.903719 3.001505 3.092845 3.865942 4.436227 17 O 4.671734 4.156436 3.494489 3.421765 4.065366 18 C 4.294249 4.485198 3.944711 3.082896 2.916547 19 C 3.056901 3.662385 3.878895 3.386100 2.559990 20 H 2.673452 2.477033 4.039797 4.816585 4.432451 21 O 4.650208 3.176239 3.323840 4.661767 5.578987 22 O 5.277689 5.631485 4.764980 3.334219 3.058806 23 H 3.278314 4.376099 4.821486 4.071894 2.503178 11 12 13 14 15 11 H 0.000000 12 H 1.802082 0.000000 13 H 2.289422 2.929751 0.000000 14 H 2.871146 2.264546 1.799277 0.000000 15 C 3.359216 4.216249 2.668355 3.780481 0.000000 16 C 4.725214 5.348029 4.019356 4.858012 1.489777 17 O 5.028864 5.632458 4.931109 5.667651 2.359698 18 C 4.066897 4.831872 4.558082 5.349184 2.328957 19 C 2.776123 3.809445 3.156676 4.166810 1.406300 20 H 3.484755 4.482880 2.208178 3.646017 1.093720 21 O 5.789600 6.291220 4.733062 5.466709 2.503980 22 O 4.716719 5.416283 5.603745 6.295988 3.537317 23 H 2.264864 3.687056 3.194675 4.354729 2.233146 16 17 18 19 20 16 C 0.000000 17 O 1.408915 0.000000 18 C 2.279927 1.409680 0.000000 19 C 2.329335 2.359872 1.489267 0.000000 20 H 2.244485 3.338558 3.346314 2.236369 0.000000 21 O 1.220484 2.235331 3.407867 3.537585 2.922236 22 O 3.407634 2.235759 1.220521 2.503793 4.532306 23 H 3.351768 3.348399 2.253375 1.092983 2.701385 21 22 23 21 O 0.000000 22 O 4.440115 0.000000 23 H 4.537758 2.933729 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 -1.317243 -1.371144 0.263840 2 6 0 -0.861465 -0.733773 1.425468 3 6 0 -0.837315 0.664055 1.447620 4 6 0 -1.291132 1.343767 0.327986 5 6 0 -2.413078 0.774641 -0.474948 6 6 0 -2.388698 -0.746233 -0.560184 7 1 0 -1.181355 -2.458721 0.148206 8 1 0 -0.380797 -1.311210 2.229203 9 1 0 -0.330620 1.198086 2.266009 10 1 0 -1.124641 2.429796 0.235359 11 1 0 -2.416194 1.218197 -1.505401 12 1 0 -3.372970 1.099201 0.017071 13 1 0 -2.284864 -1.063931 -1.632270 14 1 0 -3.375468 -1.154521 -0.204063 15 6 0 0.289052 -0.713720 -1.022003 16 6 0 1.482392 -1.128912 -0.232705 17 8 0 2.151840 0.023186 0.225060 18 6 0 1.451279 1.150742 -0.249313 19 6 0 0.267595 0.692403 -1.028243 20 1 0 -0.104919 -1.373004 -1.800690 21 8 0 1.983351 -2.200287 0.068586 22 8 0 1.921915 2.239305 0.039135 23 1 0 -0.173338 1.327514 -1.800787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572033 0.8574792 0.6506645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5624860127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000608 0.000804 -0.000725 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512403642267E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003475433 -0.004591615 0.008349083 2 6 0.002042010 0.003875909 -0.007066736 3 6 -0.001422743 0.005045692 0.005545387 4 6 0.003625325 -0.003606054 -0.006436078 5 6 -0.000672020 -0.000179011 0.000680359 6 6 0.000313373 -0.000672924 -0.000607318 7 1 -0.000002518 -0.000156495 -0.000081479 8 1 0.000106896 0.000124647 -0.000124838 9 1 -0.000283453 0.000184924 0.000086104 10 1 0.000184109 -0.000002918 -0.000207644 11 1 -0.000223231 0.000232240 -0.000055909 12 1 -0.000047433 -0.000104788 -0.000239343 13 1 0.000111321 0.000296545 0.000079346 14 1 0.000145328 -0.000380978 0.000284853 15 6 0.000064144 0.002488552 -0.000548404 16 6 -0.000441640 -0.000555031 0.000030619 17 8 -0.000064248 -0.000222075 -0.000042480 18 6 0.000038387 0.000598299 -0.000228382 19 6 -0.000493287 -0.001820132 -0.000012932 20 1 0.000365723 -0.000503142 0.000038174 21 8 0.000214886 -0.000126276 0.000253822 22 8 0.000047386 0.000040708 0.000139313 23 1 -0.000132883 0.000033921 0.000164483 ------------------------------------------------------------------- Cartesian Forces: Max 0.008349083 RMS 0.002126724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007726006 RMS 0.000832060 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 --- -0.05158 -0.00902 0.00267 0.00814 0.00946 Eigenvalues --- 0.01236 0.01257 0.01593 0.01611 0.01652 Eigenvalues --- 0.02097 0.02162 0.02256 0.02877 0.03123 Eigenvalues --- 0.03287 0.03312 0.03346 0.03485 0.03502 Eigenvalues --- 0.03646 0.03805 0.04523 0.04618 0.05238 Eigenvalues --- 0.05865 0.06431 0.06889 0.07088 0.07107 Eigenvalues --- 0.08943 0.09647 0.10373 0.10518 0.10562 Eigenvalues --- 0.13272 0.14584 0.16420 0.17019 0.22669 Eigenvalues --- 0.25026 0.25780 0.30236 0.30592 0.32147 Eigenvalues --- 0.32235 0.33804 0.34083 0.34592 0.34913 Eigenvalues --- 0.35901 0.36178 0.37646 0.38058 0.39884 Eigenvalues --- 0.40990 0.41439 0.42490 0.51793 0.57028 Eigenvalues --- 0.68375 1.18467 1.193011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45137 0.44910 0.22508 0.21022 0.17978 D91 D101 D86 A57 D37 1 -0.15220 -0.13119 0.12731 0.12704 -0.12368 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05535 -0.11127 0.00035 -0.05158 2 R2 0.02160 -0.01991 -0.00056 -0.00902 3 R3 0.00630 -0.00616 -0.00049 0.00267 4 R4 -0.23223 0.45137 0.00028 0.00814 5 R5 0.11153 0.22508 0.00020 0.00946 6 R6 -0.03185 0.06677 0.00012 0.01236 7 R7 -0.00243 0.00402 -0.00006 0.01257 8 R8 0.05280 -0.10305 -0.00001 0.01593 9 R9 -0.00250 0.00329 -0.00011 0.01611 10 R10 0.01647 -0.00872 -0.00008 0.01652 11 R11 0.00624 -0.00784 -0.00032 0.02097 12 R12 -0.23544 0.44910 -0.00013 0.02162 13 R13 0.09238 0.21022 0.00000 0.02256 14 R14 0.00023 0.00677 0.00009 0.02877 15 R15 -0.00189 -0.00087 0.00031 0.03123 16 R16 -0.00247 0.00332 0.00006 0.03287 17 R17 -0.00201 -0.00115 0.00011 0.03312 18 R18 -0.00239 0.00347 -0.00015 0.03346 19 R19 0.00571 -0.00787 -0.00028 0.03485 20 R20 0.06546 -0.09100 0.00008 0.03502 21 R21 0.01690 -0.01609 0.00003 0.03646 22 R22 -0.00147 0.00529 -0.00006 0.03805 23 R23 0.00071 -0.00160 -0.00004 0.04523 24 R24 -0.00211 0.00450 -0.00042 0.04618 25 R25 0.00496 -0.00297 -0.00021 0.05238 26 R26 0.00071 -0.00131 -0.00052 0.05865 27 R27 0.01580 -0.02155 -0.00061 0.06431 28 A1 -0.04535 0.02238 -0.00009 0.06889 29 A2 -0.00920 0.01652 0.00009 0.07088 30 A3 0.13186 -0.03787 0.00042 0.07107 31 A4 0.12752 -0.06807 -0.00014 0.08943 32 A5 -0.00667 0.01608 -0.00015 0.09647 33 A6 0.02085 -0.05750 0.00021 0.10373 34 A7 0.01833 -0.04365 0.00003 0.10518 35 A8 0.00365 -0.04851 0.00055 0.10562 36 A9 0.00907 -0.02413 -0.00062 0.13272 37 A10 -0.01956 0.02576 -0.00044 0.14584 38 A11 -0.00515 0.00972 0.00014 0.16420 39 A12 0.02665 -0.03595 -0.00046 0.17019 40 A13 -0.02408 0.02510 0.00124 0.22669 41 A14 0.02910 -0.03409 -0.00062 0.25026 42 A15 -0.00334 0.01047 -0.00077 0.25780 43 A16 -0.04214 0.01519 -0.00048 0.30236 44 A17 -0.01603 0.03431 0.00003 0.30592 45 A18 0.13060 -0.04120 0.00001 0.32147 46 A19 0.12750 -0.07066 -0.00001 0.32235 47 A20 -0.00489 0.00690 0.00106 0.33804 48 A21 0.00667 -0.05812 -0.00103 0.34083 49 A22 -0.00573 -0.04476 0.00321 0.34592 50 A23 0.01974 -0.04466 0.00061 0.34913 51 A24 0.03367 -0.02387 -0.00052 0.35901 52 A25 -0.02137 0.02170 0.00322 0.36178 53 A26 0.00475 0.00649 0.00004 0.37646 54 A27 0.00396 -0.01671 0.00211 0.38058 55 A28 0.00428 0.00650 -0.00024 0.39884 56 A29 0.00625 -0.02144 0.00110 0.40990 57 A30 0.00367 0.00113 0.00058 0.41439 58 A31 -0.01611 0.01204 -0.00965 0.42490 59 A32 0.00120 0.00972 -0.00119 0.51793 60 A33 0.00397 -0.01697 0.00050 0.57028 61 A34 0.00408 0.00886 -0.00101 0.68375 62 A35 0.00338 -0.01598 0.00002 1.18467 63 A36 0.00485 0.00084 -0.00014 1.19301 64 A37 0.01328 -0.04995 0.000001000.00000 65 A38 -0.01764 -0.01471 0.000001000.00000 66 A39 0.16675 -0.09095 0.000001000.00000 67 A40 -0.01224 0.02387 0.000001000.00000 68 A41 -0.02031 0.02900 0.000001000.00000 69 A42 -0.05652 0.02828 0.000001000.00000 70 A43 0.00737 -0.01713 0.000001000.00000 71 A44 -0.00486 0.01283 0.000001000.00000 72 A45 -0.00255 0.00439 0.000001000.00000 73 A46 0.00828 -0.00555 0.000001000.00000 74 A47 0.00621 -0.01099 0.000001000.00000 75 A48 -0.00199 0.00337 0.000001000.00000 76 A49 -0.00428 0.00783 0.000001000.00000 77 A50 0.01576 -0.01080 0.000001000.00000 78 A51 -0.01032 -0.03604 0.000001000.00000 79 A52 0.15870 -0.09700 0.000001000.00000 80 A53 -0.00951 0.01077 0.000001000.00000 81 A54 -0.06923 0.03789 0.000001000.00000 82 A55 -0.00711 0.02408 0.000001000.00000 83 A56 -0.16065 0.12176 0.000001000.00000 84 A57 -0.15405 0.12704 0.000001000.00000 85 D1 -0.16165 0.11304 0.000001000.00000 86 D2 -0.17684 0.11973 0.000001000.00000 87 D3 0.01630 -0.04906 0.000001000.00000 88 D4 0.00111 -0.04237 0.000001000.00000 89 D5 -0.06671 0.02721 0.000001000.00000 90 D6 -0.08190 0.03390 0.000001000.00000 91 D7 -0.07703 0.01855 0.000001000.00000 92 D8 -0.09222 0.02523 0.000001000.00000 93 D9 0.15799 -0.12035 0.000001000.00000 94 D10 0.15257 -0.09260 0.000001000.00000 95 D11 0.16118 -0.09592 0.000001000.00000 96 D12 -0.01446 0.03661 0.000001000.00000 97 D13 -0.01987 0.06436 0.000001000.00000 98 D14 -0.01127 0.06104 0.000001000.00000 99 D15 -0.00064 -0.04542 0.000001000.00000 100 D16 -0.00605 -0.01767 0.000001000.00000 101 D17 0.00255 -0.02099 0.000001000.00000 102 D18 0.00728 -0.01809 0.000001000.00000 103 D19 0.00187 0.00966 0.000001000.00000 104 D20 0.01047 0.00634 0.000001000.00000 105 D21 0.01237 -0.00384 0.000001000.00000 106 D22 0.02634 -0.00442 0.000001000.00000 107 D23 0.02848 0.00213 0.000001000.00000 108 D24 -0.00902 0.00257 0.000001000.00000 109 D25 0.00494 0.00200 0.000001000.00000 110 D26 0.00708 0.00855 0.000001000.00000 111 D27 -0.01092 -0.00090 0.000001000.00000 112 D28 0.00305 -0.00148 0.000001000.00000 113 D29 0.00519 0.00507 0.000001000.00000 114 D30 0.02316 0.00893 0.000001000.00000 115 D31 0.01592 -0.01339 0.000001000.00000 116 D32 0.00278 0.01866 0.000001000.00000 117 D33 -0.00135 0.00860 0.000001000.00000 118 D34 -0.01268 -0.00279 0.000001000.00000 119 D35 0.01051 0.00666 0.000001000.00000 120 D36 -0.00082 -0.00473 0.000001000.00000 121 D37 0.16035 -0.12368 0.000001000.00000 122 D38 -0.01679 0.03528 0.000001000.00000 123 D39 0.08392 -0.03435 0.000001000.00000 124 D40 0.11060 -0.02215 0.000001000.00000 125 D41 0.17484 -0.11648 0.000001000.00000 126 D42 -0.00230 0.04248 0.000001000.00000 127 D43 0.09841 -0.02715 0.000001000.00000 128 D44 0.12509 -0.01495 0.000001000.00000 129 D45 -0.15078 0.11109 0.000001000.00000 130 D46 -0.14434 0.08153 0.000001000.00000 131 D47 -0.15336 0.08613 0.000001000.00000 132 D48 0.02204 -0.04823 0.000001000.00000 133 D49 0.02848 -0.07779 0.000001000.00000 134 D50 0.01946 -0.07320 0.000001000.00000 135 D51 -0.00286 0.03142 0.000001000.00000 136 D52 0.00358 0.00186 0.000001000.00000 137 D53 -0.00545 0.00645 0.000001000.00000 138 D54 -0.01456 0.00479 0.000001000.00000 139 D55 -0.00811 -0.02477 0.000001000.00000 140 D56 -0.01714 -0.02018 0.000001000.00000 141 D57 -0.04458 -0.01646 0.000001000.00000 142 D58 -0.03458 -0.01037 0.000001000.00000 143 D59 -0.05299 -0.01634 0.000001000.00000 144 D60 -0.02599 -0.01323 0.000001000.00000 145 D61 -0.01599 -0.00714 0.000001000.00000 146 D62 -0.03440 -0.01311 0.000001000.00000 147 D63 -0.02572 -0.00097 0.000001000.00000 148 D64 -0.01572 0.00513 0.000001000.00000 149 D65 -0.03413 -0.00084 0.000001000.00000 150 D66 -0.05883 -0.02242 0.000001000.00000 151 D67 -0.03485 0.00830 0.000001000.00000 152 D68 -0.02361 -0.01430 0.000001000.00000 153 D69 -0.00762 0.01211 0.000001000.00000 154 D70 -0.00070 -0.01601 0.000001000.00000 155 D71 -0.01078 -0.01290 0.000001000.00000 156 D72 -0.01378 0.04161 0.000001000.00000 157 D73 -0.00686 0.01349 0.000001000.00000 158 D74 -0.01694 0.01660 0.000001000.00000 159 D75 -0.00328 0.03421 0.000001000.00000 160 D76 0.00364 0.00609 0.000001000.00000 161 D77 -0.00645 0.00920 0.000001000.00000 162 D78 0.01470 -0.02795 0.000001000.00000 163 D79 0.01735 -0.03397 0.000001000.00000 164 D80 -0.00339 -0.05660 0.000001000.00000 165 D81 -0.00074 -0.06262 0.000001000.00000 166 D82 -0.18478 0.10170 0.000001000.00000 167 D83 -0.18213 0.09569 0.000001000.00000 168 D84 0.01119 0.00782 0.000001000.00000 169 D85 0.00197 -0.03269 0.000001000.00000 170 D86 -0.17920 0.12731 0.000001000.00000 171 D87 0.00886 0.06029 0.000001000.00000 172 D88 -0.00036 0.01979 0.000001000.00000 173 D89 -0.18153 0.17978 0.000001000.00000 174 D90 0.19188 -0.11169 0.000001000.00000 175 D91 0.18266 -0.15220 0.000001000.00000 176 D92 0.00148 0.00780 0.000001000.00000 177 D93 0.11033 -0.10787 0.000001000.00000 178 D94 -0.09347 0.08243 0.000001000.00000 179 D95 0.00578 0.07111 0.000001000.00000 180 D96 0.00362 0.07604 0.000001000.00000 181 D97 -0.00592 -0.05887 0.000001000.00000 182 D98 -0.00027 -0.07728 0.000001000.00000 183 D99 0.01425 0.00045 0.000001000.00000 184 D100 0.00396 0.02320 0.000001000.00000 185 D101 0.19382 -0.13119 0.000001000.00000 186 D102 0.00715 0.02364 0.000001000.00000 187 D103 -0.00314 0.04639 0.000001000.00000 188 D104 0.18672 -0.10800 0.000001000.00000 189 D105 0.12502 -0.07906 0.000001000.00000 190 D106 -0.08258 0.09837 0.000001000.00000 RFO step: Lambda0=2.390985675D-06 Lambda=-9.05375791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06629314 RMS(Int)= 0.00245417 Iteration 2 RMS(Cart)= 0.00316725 RMS(Int)= 0.00090508 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00090508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64788 -0.00773 0.00000 -0.05090 -0.05086 2.59702 R2 2.81407 0.00129 0.00000 0.01045 0.01032 2.82439 R3 2.08270 -0.00015 0.00000 0.00256 0.00256 2.08525 R4 4.08189 0.00005 0.00000 -0.06184 -0.06363 4.01826 R5 4.52431 0.00031 0.00000 -0.03944 -0.03867 4.48564 R6 2.64224 -0.00072 0.00000 0.00077 0.00114 2.64337 R7 2.07910 -0.00007 0.00000 0.00247 0.00247 2.08157 R8 2.61953 0.00622 0.00000 0.05104 0.05133 2.67086 R9 2.08015 0.00010 0.00000 -0.00243 -0.00243 2.07772 R10 2.82030 -0.00163 0.00000 -0.01235 -0.01247 2.80783 R11 2.08364 -0.00001 0.00000 -0.00209 -0.00209 2.08155 R12 4.09389 0.00004 0.00000 0.03893 0.03796 4.13185 R13 4.54376 -0.00025 0.00000 0.05823 0.05897 4.60273 R14 2.87891 -0.00041 0.00000 -0.00621 -0.00653 2.87238 R15 2.12002 -0.00003 0.00000 0.00067 0.00067 2.12069 R16 2.12862 -0.00011 0.00000 -0.00070 -0.00070 2.12792 R17 2.12212 0.00000 0.00000 0.00017 0.00017 2.12229 R18 2.12729 0.00008 0.00000 -0.00012 -0.00012 2.12718 R19 2.81527 0.00015 0.00000 0.01019 0.01013 2.82541 R20 2.65752 0.00098 0.00000 0.01492 0.01481 2.67234 R21 2.06683 -0.00055 0.00000 -0.00409 -0.00285 2.06398 R22 2.66246 -0.00007 0.00000 -0.00467 -0.00468 2.65779 R23 2.30638 -0.00013 0.00000 -0.00030 -0.00030 2.30608 R24 2.66391 -0.00021 0.00000 -0.00067 -0.00060 2.66331 R25 2.81431 -0.00018 0.00000 -0.00767 -0.00764 2.80667 R26 2.30645 -0.00002 0.00000 0.00053 0.00053 2.30698 R27 2.06544 0.00007 0.00000 -0.00181 -0.00097 2.06447 A1 2.09659 0.00068 0.00000 0.01257 0.01298 2.10957 A2 2.08949 -0.00065 0.00000 -0.01120 -0.01165 2.07785 A3 1.68421 0.00082 0.00000 -0.00811 -0.00793 1.67628 A4 2.15379 0.00062 0.00000 -0.01299 -0.01645 2.13734 A5 2.03171 -0.00010 0.00000 -0.01320 -0.01343 2.01828 A6 1.64881 -0.00054 0.00000 0.02625 0.02496 1.67377 A7 1.45805 -0.00058 0.00000 0.06561 0.06537 1.52342 A8 1.71752 -0.00010 0.00000 0.01387 0.01441 1.73193 A9 1.41651 0.00005 0.00000 -0.02796 -0.02613 1.39038 A10 2.06406 0.00144 0.00000 0.00348 0.00263 2.06669 A11 2.10482 -0.00091 0.00000 -0.00137 -0.00101 2.10381 A12 2.10085 -0.00048 0.00000 -0.00548 -0.00539 2.09545 A13 2.06208 -0.00109 0.00000 -0.00858 -0.00890 2.05318 A14 2.09988 0.00028 0.00000 0.00739 0.00739 2.10727 A15 2.10984 0.00078 0.00000 0.00115 0.00131 2.11115 A16 2.08710 -0.00086 0.00000 -0.01131 -0.01116 2.07594 A17 2.09600 0.00087 0.00000 0.01312 0.01278 2.10878 A18 1.69377 -0.00077 0.00000 0.00037 0.00089 1.69466 A19 2.16468 -0.00070 0.00000 -0.00297 -0.00585 2.15884 A20 2.03077 0.00006 0.00000 -0.00275 -0.00241 2.02835 A21 1.66034 0.00069 0.00000 -0.00841 -0.01016 1.65018 A22 1.44102 0.00074 0.00000 -0.04572 -0.04582 1.39519 A23 1.70612 -0.00013 0.00000 0.00993 0.01057 1.71669 A24 1.43244 -0.00019 0.00000 0.04994 0.05087 1.48331 A25 1.98096 -0.00062 0.00000 -0.00732 -0.00824 1.97273 A26 1.92355 0.00003 0.00000 0.00142 0.00172 1.92526 A27 1.87103 0.00039 0.00000 0.00499 0.00524 1.87627 A28 1.92129 0.00045 0.00000 -0.00050 -0.00074 1.92054 A29 1.90257 -0.00013 0.00000 0.00187 0.00270 1.90527 A30 1.85972 -0.00009 0.00000 0.00015 -0.00002 1.85970 A31 1.98176 0.00056 0.00000 0.00334 0.00291 1.98467 A32 1.92094 -0.00014 0.00000 -0.00527 -0.00512 1.91582 A33 1.87910 -0.00019 0.00000 0.00123 0.00134 1.88045 A34 1.91487 -0.00012 0.00000 0.00030 -0.00011 1.91475 A35 1.90747 -0.00028 0.00000 -0.00285 -0.00216 1.90531 A36 1.85506 0.00014 0.00000 0.00329 0.00322 1.85829 A37 1.76752 -0.00038 0.00000 0.06460 0.06588 1.83340 A38 1.87089 0.00008 0.00000 -0.00534 -0.00809 1.86280 A39 1.54328 0.00027 0.00000 0.00930 0.01030 1.55359 A40 1.86840 -0.00010 0.00000 -0.01339 -0.01363 1.85477 A41 2.09179 0.00051 0.00000 -0.01626 -0.01835 2.07345 A42 2.20689 -0.00040 0.00000 -0.00313 -0.00260 2.20430 A43 1.90165 0.00004 0.00000 0.00694 0.00651 1.90816 A44 2.35212 0.00003 0.00000 -0.00607 -0.00588 2.34625 A45 2.02927 -0.00006 0.00000 -0.00092 -0.00068 2.02859 A46 1.88452 0.00003 0.00000 -0.00044 -0.00106 1.88346 A47 1.90163 0.00036 0.00000 0.00206 0.00158 1.90321 A48 2.02888 -0.00025 0.00000 -0.00260 -0.00264 2.02624 A49 2.35262 -0.00011 0.00000 0.00087 0.00087 2.35350 A50 1.88476 -0.00048 0.00000 -0.00397 -0.00662 1.87814 A51 1.72329 0.00060 0.00000 -0.03605 -0.03480 1.68849 A52 1.54831 -0.00017 0.00000 0.01308 0.01374 1.56206 A53 1.86845 -0.00033 0.00000 0.00568 0.00565 1.87409 A54 2.20222 0.00050 0.00000 -0.00764 -0.00714 2.19509 A55 2.10772 -0.00011 0.00000 0.01363 0.01324 2.12096 A56 1.12408 -0.00010 0.00000 -0.01289 -0.01414 1.10994 A57 1.12152 0.00013 0.00000 -0.00625 -0.00709 1.11444 D1 -0.58298 0.00018 0.00000 -0.00165 -0.00218 -0.58517 D2 2.73352 -0.00008 0.00000 0.02059 0.02117 2.75469 D3 2.95269 0.00040 0.00000 0.03540 0.03432 2.98702 D4 -0.01399 0.00014 0.00000 0.05764 0.05767 0.04368 D5 1.14525 0.00018 0.00000 0.02688 0.02514 1.17039 D6 -1.82144 -0.00008 0.00000 0.04912 0.04849 -1.77294 D7 1.21667 0.00039 0.00000 0.09153 0.08926 1.30592 D8 -1.75002 0.00013 0.00000 0.11377 0.11261 -1.63741 D9 0.50015 0.00049 0.00000 -0.03178 -0.03132 0.46884 D10 2.65435 0.00063 0.00000 -0.03298 -0.03326 2.62109 D11 -1.61394 0.00062 0.00000 -0.03116 -0.03139 -1.64533 D12 -3.02293 0.00016 0.00000 -0.06746 -0.06652 -3.08945 D13 -0.86874 0.00030 0.00000 -0.06866 -0.06846 -0.93720 D14 1.14616 0.00028 0.00000 -0.06684 -0.06659 1.07957 D15 -1.24818 -0.00026 0.00000 -0.04044 -0.03994 -1.28812 D16 0.90602 -0.00012 0.00000 -0.04164 -0.04188 0.86413 D17 2.92091 -0.00014 0.00000 -0.03982 -0.04001 2.88090 D18 -1.68308 -0.00007 0.00000 -0.06106 -0.05945 -1.74254 D19 0.47111 0.00007 0.00000 -0.06226 -0.06140 0.40971 D20 2.48601 0.00005 0.00000 -0.06044 -0.05952 2.42648 D21 0.91378 -0.00093 0.00000 -0.10989 -0.11043 0.80335 D22 -1.04105 -0.00069 0.00000 -0.12010 -0.12025 -1.16130 D23 3.01077 -0.00038 0.00000 -0.11911 -0.11959 2.89117 D24 3.02627 -0.00020 0.00000 -0.09365 -0.09395 2.93232 D25 1.07145 0.00004 0.00000 -0.10386 -0.10377 0.96768 D26 -1.15993 0.00035 0.00000 -0.10286 -0.10311 -1.26304 D27 -1.20528 -0.00044 0.00000 -0.09943 -0.09960 -1.30488 D28 3.12308 -0.00020 0.00000 -0.10964 -0.10941 3.01366 D29 0.89170 0.00011 0.00000 -0.10865 -0.10876 0.78295 D30 -0.15589 -0.00050 0.00000 -0.14107 -0.14049 -0.29638 D31 1.97396 0.00011 0.00000 -0.08284 -0.08252 1.89144 D32 -2.24846 0.00012 0.00000 -0.10611 -0.10686 -2.35533 D33 0.02210 -0.00013 0.00000 0.01705 0.01693 0.03903 D34 -2.95934 0.00000 0.00000 0.01727 0.01821 -2.94112 D35 2.98919 0.00009 0.00000 -0.00471 -0.00586 2.98334 D36 0.00776 0.00021 0.00000 -0.00449 -0.00457 0.00319 D37 0.59357 0.00005 0.00000 0.00509 0.00574 0.59931 D38 -2.95347 0.00029 0.00000 0.00182 0.00291 -2.95055 D39 -1.15189 -0.00011 0.00000 0.01728 0.01954 -1.13235 D40 -1.18239 0.00021 0.00000 0.08062 0.08178 -1.10061 D41 -2.70914 -0.00013 0.00000 0.00547 0.00503 -2.70411 D42 0.02701 0.00011 0.00000 0.00219 0.00220 0.02922 D43 1.82859 -0.00029 0.00000 0.01765 0.01883 1.84742 D44 1.79809 0.00003 0.00000 0.08099 0.08107 1.87916 D45 -0.62572 0.00086 0.00000 -0.03893 -0.03926 -0.66498 D46 -2.78977 0.00070 0.00000 -0.03397 -0.03356 -2.82334 D47 1.47612 0.00059 0.00000 -0.03766 -0.03738 1.43874 D48 2.90659 0.00044 0.00000 -0.03948 -0.04014 2.86644 D49 0.74253 0.00028 0.00000 -0.03452 -0.03445 0.70809 D50 -1.27476 0.00016 0.00000 -0.03821 -0.03826 -1.31302 D51 1.13887 0.00020 0.00000 -0.04580 -0.04635 1.09252 D52 -1.02518 0.00005 0.00000 -0.04084 -0.04066 -1.06584 D53 -3.04247 -0.00007 0.00000 -0.04453 -0.04447 -3.08694 D54 1.55747 0.00027 0.00000 -0.07265 -0.07445 1.48302 D55 -0.60658 0.00012 0.00000 -0.06770 -0.06875 -0.67533 D56 -2.62387 0.00000 0.00000 -0.07139 -0.07257 -2.69644 D57 0.96597 -0.00092 0.00000 -0.11084 -0.11078 0.85519 D58 -0.97510 -0.00067 0.00000 -0.10118 -0.10135 -1.07645 D59 -3.08595 -0.00057 0.00000 -0.11479 -0.11455 3.08269 D60 -1.14062 -0.00005 0.00000 -0.09768 -0.09756 -1.23819 D61 -3.08169 0.00021 0.00000 -0.08801 -0.08813 3.11336 D62 1.09065 0.00031 0.00000 -0.10163 -0.10134 0.98931 D63 3.09147 -0.00023 0.00000 -0.09489 -0.09481 2.99666 D64 1.15040 0.00003 0.00000 -0.08523 -0.08538 1.06501 D65 -0.96045 0.00013 0.00000 -0.09884 -0.09858 -1.05903 D66 0.06665 -0.00071 0.00000 -0.13769 -0.13692 -0.07027 D67 -2.04235 0.00000 0.00000 -0.09061 -0.09076 -2.13310 D68 2.18055 0.00006 0.00000 -0.08708 -0.08596 2.09459 D69 0.08196 0.00019 0.00000 0.05856 0.05854 0.14051 D70 -2.07554 0.00006 0.00000 0.06281 0.06322 -2.01233 D71 2.18008 0.00012 0.00000 0.06031 0.06064 2.24072 D72 2.24724 0.00011 0.00000 0.05467 0.05422 2.30146 D73 0.08974 -0.00002 0.00000 0.05892 0.05889 0.14863 D74 -1.93783 0.00005 0.00000 0.05642 0.05631 -1.88151 D75 -2.00195 0.00018 0.00000 0.05564 0.05534 -1.94661 D76 2.12373 0.00005 0.00000 0.05990 0.06002 2.18374 D77 0.09616 0.00012 0.00000 0.05739 0.05744 0.15360 D78 -1.95228 0.00016 0.00000 -0.05761 -0.05561 -2.00788 D79 1.20887 -0.00003 0.00000 -0.05428 -0.05287 1.15600 D80 0.00444 0.00006 0.00000 -0.04141 -0.04200 -0.03756 D81 -3.11760 -0.00013 0.00000 -0.03809 -0.03927 3.12632 D82 2.67798 -0.00006 0.00000 -0.10282 -0.10127 2.57671 D83 -0.44405 -0.00025 0.00000 -0.09949 -0.09854 -0.54259 D84 0.04936 -0.00090 0.00000 0.11448 0.11415 0.16351 D85 1.89008 -0.00056 0.00000 0.07459 0.07468 1.96476 D86 -1.73114 -0.00051 0.00000 0.10402 0.10475 -1.62639 D87 -1.83550 -0.00046 0.00000 0.04949 0.04908 -1.78642 D88 0.00523 -0.00013 0.00000 0.00960 0.00961 0.01483 D89 2.66719 -0.00008 0.00000 0.03903 0.03968 2.70687 D90 1.81409 -0.00066 0.00000 0.12102 0.12003 1.93412 D91 -2.62837 -0.00032 0.00000 0.08114 0.08056 -2.54781 D92 0.03359 -0.00028 0.00000 0.11057 0.11064 0.14423 D93 1.78201 -0.00023 0.00000 0.07860 0.07969 1.86170 D94 -1.92549 -0.00021 0.00000 0.00030 0.00289 -1.92260 D95 -0.01277 0.00003 0.00000 0.05714 0.05817 0.04540 D96 3.11334 0.00018 0.00000 0.05442 0.05591 -3.11393 D97 0.01603 -0.00010 0.00000 -0.05117 -0.05198 -0.03595 D98 -3.11597 -0.00018 0.00000 -0.08036 -0.08148 3.08574 D99 1.94082 -0.00024 0.00000 0.00834 0.00650 1.94732 D100 -0.01327 0.00015 0.00000 0.02516 0.02558 0.01231 D101 -2.70652 -0.00010 0.00000 0.00453 0.00368 -2.70284 D102 -1.21291 -0.00014 0.00000 0.04522 0.04384 -1.16907 D103 3.11619 0.00024 0.00000 0.06204 0.06293 -3.10407 D104 0.42295 -0.00001 0.00000 0.04141 0.04102 0.46396 D105 1.94577 -0.00062 0.00000 0.00313 0.00034 1.94612 D106 -1.73497 -0.00058 0.00000 0.03317 0.03139 -1.70358 Item Value Threshold Converged? Maximum Force 0.007726 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.327134 0.001800 NO RMS Displacement 0.066338 0.001200 NO Predicted change in Energy=-3.158319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376367 1.354324 0.237221 2 6 0 0.962374 0.758864 1.404566 3 6 0 0.891708 -0.637396 1.450842 4 6 0 1.299198 -1.352934 0.302128 5 6 0 2.415356 -0.817948 -0.519882 6 6 0 2.391745 0.697053 -0.640753 7 1 0 1.296456 2.450334 0.137118 8 1 0 0.518521 1.360907 2.213197 9 1 0 0.393105 -1.147408 2.287587 10 1 0 1.100881 -2.432501 0.209796 11 1 0 2.406511 -1.285291 -1.540125 12 1 0 3.378616 -1.134740 -0.030239 13 1 0 2.214636 0.988897 -1.710680 14 1 0 3.402695 1.105864 -0.361561 15 6 0 -0.314646 0.782062 -0.917962 16 6 0 -1.496245 1.089129 -0.054842 17 8 0 -2.152917 -0.108994 0.278859 18 6 0 -1.417905 -1.175471 -0.276736 19 6 0 -0.267490 -0.626121 -1.038743 20 1 0 -0.016394 1.506604 -1.678888 21 8 0 -1.992937 2.115551 0.379847 22 8 0 -1.826389 -2.297951 -0.024665 23 1 0 0.191114 -1.181590 -1.860099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374284 0.000000 3 C 2.382166 1.398812 0.000000 4 C 2.709135 2.405932 1.413360 0.000000 5 C 2.524177 2.881144 2.497570 1.485840 0.000000 6 C 1.494602 2.496046 2.899247 2.507016 1.519999 7 H 1.103469 2.139884 3.379906 3.806846 3.516426 8 H 2.154164 1.101520 2.171098 3.409776 3.976822 9 H 3.380749 2.176618 1.099481 2.192098 3.475619 10 H 3.796932 3.410494 2.192339 1.101508 2.206141 11 H 3.344805 3.864622 3.414715 2.150491 1.122222 12 H 3.205616 3.388602 2.936948 2.117086 1.126045 13 H 2.151871 3.365387 3.793440 3.220806 2.173241 14 H 2.127505 3.032289 3.553704 3.303161 2.168169 15 C 2.126371 2.650557 3.013533 2.941312 3.189265 16 C 2.899573 2.878151 3.309122 3.729021 4.376509 17 O 3.820848 3.424242 3.304919 3.669472 4.691452 18 C 3.804204 3.497736 2.934001 2.783743 3.857568 19 C 2.872719 3.066025 2.746252 2.186482 2.739285 20 H 2.373699 3.320360 3.900845 3.719162 3.558124 21 O 3.457169 3.409474 4.128791 4.782737 5.371031 22 O 4.864703 4.377672 3.510358 3.281637 4.519740 23 H 3.497775 3.875337 3.427726 2.435659 2.622150 6 7 8 9 10 6 C 0.000000 7 H 2.208785 0.000000 8 H 3.477743 2.470250 0.000000 9 H 3.996470 4.287692 2.512550 0.000000 10 H 3.490541 4.887291 4.329285 2.543546 0.000000 11 H 2.176873 4.242671 4.965309 4.327146 2.466371 12 H 2.168434 4.149235 4.409241 3.779649 2.632466 13 H 1.123069 2.528479 4.290921 4.885479 4.078559 14 H 1.125653 2.548043 3.874646 4.599223 4.259675 15 C 2.721879 2.547935 3.291411 3.807796 3.689034 16 C 3.951390 3.112700 3.045840 3.749495 4.383717 17 O 4.706310 4.297490 3.610935 3.405219 3.998832 18 C 4.260550 4.548130 4.047558 3.139474 2.856767 19 C 2.996785 3.645978 3.891171 3.431122 2.587335 20 H 2.744491 2.431477 3.931372 4.790030 4.509100 21 O 4.720084 3.315283 3.199700 4.469851 5.503218 22 O 5.209824 5.685467 4.888136 3.405350 2.939725 23 H 3.139886 4.289700 4.812819 4.152742 2.583974 11 12 13 14 15 11 H 0.000000 12 H 1.802057 0.000000 13 H 2.288632 2.947637 0.000000 14 H 2.845878 2.265097 1.801469 0.000000 15 C 3.473576 4.254687 2.658655 3.772672 0.000000 16 C 4.803690 5.358215 4.064786 4.908561 1.495140 17 O 5.047847 5.634319 4.923327 5.722836 2.367615 18 C 4.029190 4.803023 4.464979 5.333842 2.336725 19 C 2.799316 3.817049 3.036566 4.114440 1.414139 20 H 3.699243 4.606608 2.290530 3.685935 1.092211 21 O 5.882785 6.291752 4.831493 5.539134 2.505826 22 O 4.608638 5.333401 5.475025 6.248422 3.545395 23 H 2.240786 3.675697 2.971192 4.218094 2.235921 16 17 18 19 20 16 C 0.000000 17 O 1.406440 0.000000 18 C 2.276793 1.409362 0.000000 19 C 2.328086 2.357611 1.485225 0.000000 20 H 2.236464 3.317779 3.335234 2.240837 0.000000 21 O 1.220327 2.232575 3.404789 3.536429 2.918206 22 O 3.403266 2.233893 1.220803 2.500707 4.526276 23 H 3.355935 3.349640 2.257436 1.092469 2.702273 21 22 23 21 O 0.000000 22 O 4.435128 0.000000 23 H 4.545170 2.947100 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 -1.351027 -1.382763 0.148365 2 6 0 -0.889614 -0.887743 1.344488 3 6 0 -0.810424 0.499631 1.504483 4 6 0 -1.258239 1.309441 0.436187 5 6 0 -2.407735 0.846940 -0.383857 6 6 0 -2.396162 -0.652673 -0.631696 7 1 0 -1.280358 -2.466684 -0.045968 8 1 0 -0.417971 -1.556060 2.082221 9 1 0 -0.277576 0.937026 2.360999 10 1 0 -1.058359 2.392621 0.426769 11 1 0 -2.435802 1.397992 -1.361065 12 1 0 -3.349925 1.123233 0.167429 13 1 0 -2.261696 -0.854263 -1.728312 14 1 0 -3.397623 -1.081751 -0.348743 15 6 0 0.297140 -0.718629 -1.019506 16 6 0 1.509506 -1.098776 -0.231405 17 8 0 2.184336 0.066147 0.175576 18 6 0 1.433732 1.176575 -0.260134 19 6 0 0.252240 0.694797 -1.020305 20 1 0 -0.033639 -1.376474 -1.826196 21 8 0 2.017521 -2.158782 0.096476 22 8 0 1.857056 2.273357 0.068844 23 1 0 -0.234859 1.317792 -1.774029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609595 0.8566571 0.6501315 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5942463630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.022666 -0.000521 -0.002363 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494507254469E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008286225 0.011956272 -0.020365520 2 6 -0.009608425 -0.016547493 0.019876257 3 6 0.006366468 -0.008874933 -0.015409121 4 6 -0.009058012 0.010469655 0.015241428 5 6 0.000707752 0.000559139 -0.000707904 6 6 0.000020681 0.002903228 -0.000755367 7 1 -0.000169898 0.000644513 -0.001843044 8 1 0.000647509 -0.000295357 0.001215654 9 1 0.000326178 -0.000297994 -0.000682393 10 1 -0.001386115 0.000586363 0.001491757 11 1 0.000101562 0.000052998 -0.000150137 12 1 0.000342247 -0.000340881 -0.000026007 13 1 -0.000091597 0.000444776 0.000187216 14 1 -0.000196664 -0.000024180 0.000186495 15 6 -0.002510840 -0.003828577 0.000234772 16 6 0.000384982 0.001463770 -0.001753915 17 8 0.001065614 0.000069997 0.001435839 18 6 0.001390024 -0.000524968 0.000675871 19 6 0.003573531 0.001535720 0.002879685 20 1 0.001924747 0.000157785 -0.001120682 21 8 -0.000199427 0.000445672 0.000174036 22 8 -0.000966270 -0.000339118 -0.001176615 23 1 -0.000950272 -0.000216387 0.000391696 ------------------------------------------------------------------- Cartesian Forces: Max 0.020365520 RMS 0.005716254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022706927 RMS 0.002376825 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 --- -0.05169 -0.00032 0.00323 0.00865 0.00961 Eigenvalues --- 0.01238 0.01260 0.01597 0.01612 0.01652 Eigenvalues --- 0.02105 0.02161 0.02262 0.02881 0.03125 Eigenvalues --- 0.03295 0.03317 0.03356 0.03487 0.03507 Eigenvalues --- 0.03650 0.03805 0.04525 0.04625 0.05241 Eigenvalues --- 0.05861 0.06435 0.06880 0.07084 0.07103 Eigenvalues --- 0.08952 0.09650 0.10360 0.10490 0.10546 Eigenvalues --- 0.13281 0.14583 0.16402 0.17022 0.22647 Eigenvalues --- 0.25020 0.25775 0.30229 0.30547 0.32147 Eigenvalues --- 0.32235 0.33804 0.34091 0.34712 0.34916 Eigenvalues --- 0.35904 0.36322 0.37620 0.38070 0.39882 Eigenvalues --- 0.40996 0.41445 0.44143 0.51832 0.57020 Eigenvalues --- 0.68322 1.18467 1.193011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45381 0.44695 0.22769 0.20481 0.17477 D91 D101 A57 D90 D37 1 -0.15956 -0.13207 0.12792 -0.12457 -0.12330 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06286 -0.11029 -0.00235 -0.05169 2 R2 0.02342 -0.02395 -0.00049 -0.00032 3 R3 0.00630 -0.00631 0.00076 0.00323 4 R4 -0.23322 0.45381 -0.00136 0.00865 5 R5 0.10589 0.22769 -0.00096 0.00961 6 R6 -0.03186 0.06605 -0.00034 0.01238 7 R7 -0.00272 0.00396 -0.00053 0.01260 8 R8 0.04778 -0.10456 0.00051 0.01597 9 R9 -0.00240 0.00335 0.00014 0.01612 10 R10 0.01595 -0.00438 0.00001 0.01652 11 R11 0.00661 -0.00775 -0.00111 0.02105 12 R12 -0.24880 0.44695 0.00045 0.02161 13 R13 0.07744 0.20481 -0.00050 0.02262 14 R14 0.00073 0.00723 0.00040 0.02881 15 R15 -0.00195 -0.00088 0.00007 0.03125 16 R16 -0.00251 0.00334 0.00091 0.03295 17 R17 -0.00205 -0.00118 -0.00104 0.03317 18 R18 -0.00247 0.00350 0.00145 0.03356 19 R19 0.00589 -0.01011 -0.00036 0.03487 20 R20 0.06537 -0.09166 -0.00013 0.03507 21 R21 0.01654 -0.01647 -0.00014 0.03650 22 R22 -0.00106 0.00535 -0.00014 0.03805 23 R23 0.00070 -0.00158 -0.00017 0.04525 24 R24 -0.00251 0.00575 0.00032 0.04625 25 R25 0.00538 -0.00122 -0.00032 0.05241 26 R26 0.00062 -0.00134 0.00121 0.05861 27 R27 0.01739 -0.02145 0.00039 0.06435 28 A1 -0.05045 0.02408 0.00026 0.06880 29 A2 -0.00860 0.01575 0.00050 0.07084 30 A3 0.13064 -0.03587 -0.00054 0.07103 31 A4 0.12903 -0.06438 -0.00089 0.08952 32 A5 -0.00783 0.02090 -0.00070 0.09650 33 A6 0.02035 -0.05930 -0.00021 0.10360 34 A7 0.01131 -0.04973 0.00068 0.10490 35 A8 0.00581 -0.05128 -0.00119 0.10546 36 A9 0.01621 -0.02250 -0.00110 0.13281 37 A10 -0.01716 0.02688 0.00070 0.14583 38 A11 -0.00666 0.00935 -0.00125 0.16402 39 A12 0.02672 -0.03634 0.00137 0.17022 40 A13 -0.02531 0.02434 -0.00205 0.22647 41 A14 0.02962 -0.03368 0.00036 0.25020 42 A15 -0.00228 0.01077 0.00168 0.25775 43 A16 -0.04034 0.01425 0.00152 0.30229 44 A17 -0.02016 0.03655 0.00044 0.30547 45 A18 0.12856 -0.04319 -0.00004 0.32147 46 A19 0.12371 -0.07140 -0.00015 0.32235 47 A20 -0.00387 0.00575 -0.00127 0.33804 48 A21 0.01016 -0.05703 0.00137 0.34091 49 A22 0.00281 -0.04041 -0.00639 0.34712 50 A23 0.02041 -0.04360 -0.00087 0.34916 51 A24 0.02978 -0.02855 0.00118 0.35904 52 A25 -0.02263 0.02642 -0.00753 0.36322 53 A26 0.00445 0.00571 0.00088 0.37620 54 A27 0.00468 -0.01876 -0.00425 0.38070 55 A28 0.00501 0.00497 -0.00076 0.39882 56 A29 0.00656 -0.02259 -0.00176 0.40996 57 A30 0.00347 0.00183 0.00104 0.41445 58 A31 -0.01355 0.00753 -0.02952 0.44143 59 A32 0.00084 0.01090 0.00596 0.51832 60 A33 0.00277 -0.01524 0.00021 0.57020 61 A34 0.00258 0.01074 -0.00175 0.68322 62 A35 0.00330 -0.01497 -0.00006 1.18467 63 A36 0.00529 -0.00016 0.00063 1.19301 64 A37 0.01173 -0.05785 0.000001000.00000 65 A38 -0.01480 -0.01459 0.000001000.00000 66 A39 0.16531 -0.09083 0.000001000.00000 67 A40 -0.01317 0.02809 0.000001000.00000 68 A41 -0.02770 0.03788 0.000001000.00000 69 A42 -0.05995 0.02963 0.000001000.00000 70 A43 0.00788 -0.02073 0.000001000.00000 71 A44 -0.00501 0.01483 0.000001000.00000 72 A45 -0.00290 0.00600 0.000001000.00000 73 A46 0.00837 -0.00656 0.000001000.00000 74 A47 0.00533 -0.01036 0.000001000.00000 75 A48 -0.00110 0.00286 0.000001000.00000 76 A49 -0.00404 0.00711 0.000001000.00000 77 A50 0.01499 -0.00990 0.000001000.00000 78 A51 -0.00476 -0.02998 0.000001000.00000 79 A52 0.15765 -0.09994 0.000001000.00000 80 A53 -0.00846 0.00639 0.000001000.00000 81 A54 -0.06697 0.03879 0.000001000.00000 82 A55 -0.00706 0.02210 0.000001000.00000 83 A56 -0.15871 0.12208 0.000001000.00000 84 A57 -0.15412 0.12792 0.000001000.00000 85 D1 -0.16248 0.11331 0.000001000.00000 86 D2 -0.18201 0.11808 0.000001000.00000 87 D3 0.01555 -0.05183 0.000001000.00000 88 D4 -0.00397 -0.04707 0.000001000.00000 89 D5 -0.06740 0.02578 0.000001000.00000 90 D6 -0.08692 0.03054 0.000001000.00000 91 D7 -0.08137 0.00783 0.000001000.00000 92 D8 -0.10090 0.01260 0.000001000.00000 93 D9 0.16215 -0.11737 0.000001000.00000 94 D10 0.15643 -0.08961 0.000001000.00000 95 D11 0.16468 -0.09246 0.000001000.00000 96 D12 -0.00986 0.04119 0.000001000.00000 97 D13 -0.01558 0.06895 0.000001000.00000 98 D14 -0.00733 0.06610 0.000001000.00000 99 D15 0.00552 -0.04288 0.000001000.00000 100 D16 -0.00020 -0.01512 0.000001000.00000 101 D17 0.00805 -0.01797 0.000001000.00000 102 D18 0.01523 -0.01233 0.000001000.00000 103 D19 0.00951 0.01543 0.000001000.00000 104 D20 0.01776 0.01257 0.000001000.00000 105 D21 0.02180 0.00310 0.000001000.00000 106 D22 0.03764 0.00289 0.000001000.00000 107 D23 0.04394 0.00776 0.000001000.00000 108 D24 -0.00140 0.00977 0.000001000.00000 109 D25 0.01443 0.00956 0.000001000.00000 110 D26 0.02074 0.01442 0.000001000.00000 111 D27 -0.00353 0.00711 0.000001000.00000 112 D28 0.01231 0.00690 0.000001000.00000 113 D29 0.01862 0.01177 0.000001000.00000 114 D30 0.03162 0.02061 0.000001000.00000 115 D31 0.02780 -0.01175 0.000001000.00000 116 D32 0.01483 0.02431 0.000001000.00000 117 D33 -0.00094 0.00460 0.000001000.00000 118 D34 -0.01458 -0.00643 0.000001000.00000 119 D35 0.01460 0.00517 0.000001000.00000 120 D36 0.00097 -0.00586 0.000001000.00000 121 D37 0.15962 -0.12330 0.000001000.00000 122 D38 -0.02008 0.03496 0.000001000.00000 123 D39 0.08189 -0.03499 0.000001000.00000 124 D40 0.10611 -0.03280 0.000001000.00000 125 D41 0.17639 -0.11657 0.000001000.00000 126 D42 -0.00331 0.04169 0.000001000.00000 127 D43 0.09866 -0.02825 0.000001000.00000 128 D44 0.12288 -0.02607 0.000001000.00000 129 D45 -0.14687 0.11390 0.000001000.00000 130 D46 -0.14032 0.08385 0.000001000.00000 131 D47 -0.14944 0.08922 0.000001000.00000 132 D48 0.02797 -0.04422 0.000001000.00000 133 D49 0.03452 -0.07426 0.000001000.00000 134 D50 0.02539 -0.06889 0.000001000.00000 135 D51 0.00035 0.03359 0.000001000.00000 136 D52 0.00691 0.00354 0.000001000.00000 137 D53 -0.00222 0.00891 0.000001000.00000 138 D54 -0.00878 0.01174 0.000001000.00000 139 D55 -0.00222 -0.01831 0.000001000.00000 140 D56 -0.01135 -0.01294 0.000001000.00000 141 D57 -0.03417 -0.01015 0.000001000.00000 142 D58 -0.02691 -0.00309 0.000001000.00000 143 D59 -0.04054 -0.01015 0.000001000.00000 144 D60 -0.01593 -0.00683 0.000001000.00000 145 D61 -0.00867 0.00023 0.000001000.00000 146 D62 -0.02230 -0.00683 0.000001000.00000 147 D63 -0.01745 0.00629 0.000001000.00000 148 D64 -0.01019 0.01335 0.000001000.00000 149 D65 -0.02382 0.00629 0.000001000.00000 150 D66 -0.05306 -0.00914 0.000001000.00000 151 D67 -0.02533 0.01145 0.000001000.00000 152 D68 -0.01345 -0.00931 0.000001000.00000 153 D69 -0.01280 0.00638 0.000001000.00000 154 D70 -0.00614 -0.02145 0.000001000.00000 155 D71 -0.01585 -0.01877 0.000001000.00000 156 D72 -0.01958 0.03671 0.000001000.00000 157 D73 -0.01292 0.00888 0.000001000.00000 158 D74 -0.02263 0.01156 0.000001000.00000 159 D75 -0.00870 0.02861 0.000001000.00000 160 D76 -0.00205 0.00078 0.000001000.00000 161 D77 -0.01176 0.00346 0.000001000.00000 162 D78 0.01736 -0.02298 0.000001000.00000 163 D79 0.01906 -0.02867 0.000001000.00000 164 D80 0.00034 -0.05257 0.000001000.00000 165 D81 0.00204 -0.05827 0.000001000.00000 166 D82 -0.17701 0.10634 0.000001000.00000 167 D83 -0.17530 0.10065 0.000001000.00000 168 D84 0.00217 -0.00619 0.000001000.00000 169 D85 -0.00062 -0.04118 0.000001000.00000 170 D86 -0.18626 0.11537 0.000001000.00000 171 D87 0.00112 0.05321 0.000001000.00000 172 D88 -0.00167 0.01822 0.000001000.00000 173 D89 -0.18731 0.17477 0.000001000.00000 174 D90 0.18136 -0.12457 0.000001000.00000 175 D91 0.17858 -0.15956 0.000001000.00000 176 D92 -0.00707 -0.00301 0.000001000.00000 177 D93 0.10345 -0.11266 0.000001000.00000 178 D94 -0.09450 0.08152 0.000001000.00000 179 D95 0.00168 0.06569 0.000001000.00000 180 D96 0.00026 0.07043 0.000001000.00000 181 D97 -0.00239 -0.05474 0.000001000.00000 182 D98 0.00575 -0.07069 0.000001000.00000 183 D99 0.01462 0.00140 0.000001000.00000 184 D100 0.00238 0.02187 0.000001000.00000 185 D101 0.19713 -0.13207 0.000001000.00000 186 D102 0.00422 0.02174 0.000001000.00000 187 D103 -0.00802 0.04222 0.000001000.00000 188 D104 0.18673 -0.11172 0.000001000.00000 189 D105 0.12207 -0.07889 0.000001000.00000 190 D106 -0.09125 0.09535 0.000001000.00000 RFO step: Lambda0=1.063360776D-04 Lambda=-3.15257036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08823111 RMS(Int)= 0.00405167 Iteration 2 RMS(Cart)= 0.00531622 RMS(Int)= 0.00143967 Iteration 3 RMS(Cart)= 0.00001493 RMS(Int)= 0.00143963 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59702 0.02271 0.00000 0.02868 0.02912 2.62614 R2 2.82439 -0.00302 0.00000 -0.00710 -0.00728 2.81711 R3 2.08525 0.00082 0.00000 -0.00186 -0.00186 2.08340 R4 4.01826 -0.00115 0.00000 0.05809 0.05541 4.07366 R5 4.48564 -0.00084 0.00000 0.04255 0.04391 4.52955 R6 2.64337 -0.00287 0.00000 -0.00253 -0.00163 2.64174 R7 2.08157 0.00047 0.00000 -0.00149 -0.00149 2.08008 R8 2.67086 -0.01712 0.00000 -0.03084 -0.03044 2.64042 R9 2.07772 -0.00053 0.00000 0.00167 0.00167 2.07939 R10 2.80783 0.00376 0.00000 0.00786 0.00771 2.81554 R11 2.08155 -0.00045 0.00000 0.00140 0.00140 2.08295 R12 4.13185 -0.00138 0.00000 -0.03394 -0.03584 4.09602 R13 4.60273 -0.00014 0.00000 -0.05966 -0.05848 4.54425 R14 2.87238 0.00117 0.00000 0.00432 0.00391 2.87630 R15 2.12069 0.00011 0.00000 0.00046 0.00046 2.12115 R16 2.12792 0.00038 0.00000 0.00009 0.00009 2.12800 R17 2.12229 -0.00005 0.00000 -0.00118 -0.00118 2.12111 R18 2.12718 -0.00014 0.00000 0.00102 0.00102 2.12819 R19 2.82541 -0.00064 0.00000 -0.00878 -0.00899 2.81642 R20 2.67234 -0.00166 0.00000 -0.00855 -0.00937 2.66297 R21 2.06398 0.00224 0.00000 -0.00030 0.00123 2.06521 R22 2.65779 0.00023 0.00000 0.00358 0.00378 2.66156 R23 2.30608 0.00052 0.00000 0.00040 0.00040 2.30648 R24 2.66331 0.00023 0.00000 -0.00083 -0.00049 2.66282 R25 2.80667 -0.00054 0.00000 0.00694 0.00696 2.81363 R26 2.30698 0.00039 0.00000 -0.00049 -0.00049 2.30649 R27 2.06447 -0.00116 0.00000 0.00042 0.00175 2.06622 A1 2.10957 -0.00185 0.00000 -0.01417 -0.01385 2.09572 A2 2.07785 0.00282 0.00000 0.01257 0.01204 2.08988 A3 1.67628 -0.00210 0.00000 0.00956 0.01001 1.68629 A4 2.13734 -0.00118 0.00000 0.02334 0.01885 2.15619 A5 2.01828 -0.00068 0.00000 0.01132 0.01163 2.02992 A6 1.67377 0.00142 0.00000 -0.01212 -0.01407 1.65969 A7 1.52342 0.00106 0.00000 -0.06346 -0.06348 1.45994 A8 1.73193 0.00000 0.00000 -0.02211 -0.02147 1.71045 A9 1.39038 -0.00057 0.00000 0.02451 0.02700 1.41738 A10 2.06669 -0.00429 0.00000 -0.00081 -0.00223 2.06446 A11 2.10381 0.00301 0.00000 0.00204 0.00269 2.10650 A12 2.09545 0.00127 0.00000 0.00285 0.00314 2.09859 A13 2.05318 0.00445 0.00000 0.00907 0.00772 2.06090 A14 2.10727 -0.00156 0.00000 -0.00578 -0.00534 2.10193 A15 2.11115 -0.00286 0.00000 -0.00419 -0.00353 2.10763 A16 2.07594 0.00214 0.00000 0.01675 0.01660 2.09254 A17 2.10878 -0.00270 0.00000 -0.00987 -0.01022 2.09856 A18 1.69466 0.00208 0.00000 -0.00990 -0.00914 1.68553 A19 2.15884 0.00187 0.00000 0.00090 -0.00304 2.15579 A20 2.02835 0.00042 0.00000 -0.00258 -0.00188 2.02647 A21 1.65018 -0.00173 0.00000 0.00638 0.00384 1.65402 A22 1.39519 -0.00165 0.00000 0.04767 0.04760 1.44280 A23 1.71669 0.00002 0.00000 -0.00634 -0.00542 1.71127 A24 1.48331 0.00038 0.00000 -0.05634 -0.05484 1.42847 A25 1.97273 0.00161 0.00000 0.01208 0.00913 1.98185 A26 1.92526 0.00018 0.00000 -0.00533 -0.00434 1.92092 A27 1.87627 -0.00106 0.00000 -0.00124 -0.00046 1.87581 A28 1.92054 -0.00127 0.00000 -0.00140 -0.00129 1.91925 A29 1.90527 0.00029 0.00000 -0.00332 -0.00159 1.90369 A30 1.85970 0.00019 0.00000 -0.00157 -0.00208 1.85762 A31 1.98467 -0.00210 0.00000 0.00093 -0.00203 1.98264 A32 1.91582 -0.00020 0.00000 0.00612 0.00702 1.92284 A33 1.88045 0.00108 0.00000 -0.00688 -0.00601 1.87443 A34 1.91475 0.00131 0.00000 0.00286 0.00300 1.91776 A35 1.90531 0.00032 0.00000 -0.00273 -0.00106 1.90425 A36 1.85829 -0.00031 0.00000 -0.00067 -0.00115 1.85714 A37 1.83340 0.00045 0.00000 -0.08071 -0.07861 1.75479 A38 1.86280 -0.00059 0.00000 0.01967 0.01493 1.87773 A39 1.55359 -0.00044 0.00000 -0.00481 -0.00318 1.55041 A40 1.85477 0.00002 0.00000 0.01051 0.01076 1.86553 A41 2.07345 -0.00073 0.00000 0.02448 0.02212 2.09556 A42 2.20430 0.00108 0.00000 -0.00044 0.00049 2.20479 A43 1.90816 -0.00014 0.00000 -0.00372 -0.00439 1.90377 A44 2.34625 0.00005 0.00000 0.00418 0.00449 2.35074 A45 2.02859 0.00009 0.00000 -0.00038 -0.00002 2.02857 A46 1.88346 -0.00002 0.00000 0.00097 0.00071 1.88417 A47 1.90321 -0.00068 0.00000 0.00008 -0.00035 1.90286 A48 2.02624 0.00037 0.00000 0.00182 0.00189 2.02813 A49 2.35350 0.00032 0.00000 -0.00136 -0.00130 2.35220 A50 1.87814 0.00099 0.00000 0.00350 -0.00109 1.87705 A51 1.68849 -0.00146 0.00000 0.04763 0.04963 1.73812 A52 1.56206 0.00086 0.00000 -0.01592 -0.01468 1.54738 A53 1.87409 0.00084 0.00000 -0.00566 -0.00564 1.86845 A54 2.19509 -0.00118 0.00000 0.00468 0.00561 2.20070 A55 2.12096 0.00008 0.00000 -0.01337 -0.01416 2.10680 A56 1.10994 -0.00021 0.00000 0.00985 0.00792 1.11786 A57 1.11444 -0.00060 0.00000 0.00938 0.00790 1.12233 D1 -0.58517 0.00011 0.00000 -0.00124 -0.00172 -0.58689 D2 2.75469 0.00002 0.00000 -0.02472 -0.02368 2.73101 D3 2.98702 -0.00048 0.00000 -0.02975 -0.03132 2.95570 D4 0.04368 -0.00058 0.00000 -0.05322 -0.05327 -0.00959 D5 1.17039 0.00007 0.00000 -0.01272 -0.01518 1.15521 D6 -1.77294 -0.00002 0.00000 -0.03620 -0.03713 -1.81008 D7 1.30592 -0.00095 0.00000 -0.08615 -0.08940 1.21652 D8 -1.63741 -0.00105 0.00000 -0.10962 -0.11136 -1.74877 D9 0.46884 -0.00142 0.00000 0.08671 0.08707 0.55591 D10 2.62109 -0.00137 0.00000 0.09578 0.09491 2.71600 D11 -1.64533 -0.00125 0.00000 0.09442 0.09390 -1.55143 D12 -3.08945 -0.00001 0.00000 0.11486 0.11605 -2.97340 D13 -0.93720 0.00004 0.00000 0.12394 0.12390 -0.81330 D14 1.07957 0.00016 0.00000 0.12257 0.12289 1.20246 D15 -1.28812 0.00058 0.00000 0.08608 0.08684 -1.20128 D16 0.86413 0.00063 0.00000 0.09515 0.09468 0.95881 D17 2.88090 0.00075 0.00000 0.09378 0.09367 2.97457 D18 -1.74254 -0.00001 0.00000 0.10861 0.11140 -1.63114 D19 0.40971 0.00004 0.00000 0.11768 0.11925 0.52896 D20 2.42648 0.00016 0.00000 0.11632 0.11824 2.54472 D21 0.80335 0.00289 0.00000 0.12565 0.12473 0.92807 D22 -1.16130 0.00292 0.00000 0.14095 0.14071 -1.02059 D23 2.89117 0.00206 0.00000 0.13903 0.13815 3.02932 D24 2.93232 0.00087 0.00000 0.11066 0.10971 3.04203 D25 0.96768 0.00090 0.00000 0.12595 0.12569 1.09337 D26 -1.26304 0.00004 0.00000 0.12403 0.12314 -1.13990 D27 -1.30488 0.00050 0.00000 0.11507 0.11457 -1.19031 D28 3.01366 0.00053 0.00000 0.13037 0.13055 -3.13897 D29 0.78295 -0.00033 0.00000 0.12845 0.12799 0.91094 D30 -0.29638 0.00262 0.00000 0.16176 0.16247 -0.13392 D31 1.89144 0.00063 0.00000 0.10588 0.10543 1.99687 D32 -2.35533 -0.00023 0.00000 0.12843 0.12729 -2.22803 D33 0.03903 -0.00034 0.00000 -0.03541 -0.03555 0.00348 D34 -2.94112 -0.00027 0.00000 -0.02879 -0.02750 -2.96862 D35 2.98334 -0.00004 0.00000 -0.01214 -0.01375 2.96959 D36 0.00319 0.00003 0.00000 -0.00553 -0.00569 -0.00251 D37 0.59931 0.00008 0.00000 -0.01412 -0.01367 0.58563 D38 -2.95055 -0.00019 0.00000 -0.00265 -0.00130 -2.95185 D39 -1.13235 0.00043 0.00000 -0.01940 -0.01631 -1.14866 D40 -1.10061 -0.00046 0.00000 -0.09216 -0.09015 -1.19076 D41 -2.70411 0.00014 0.00000 -0.02090 -0.02192 -2.72603 D42 0.02922 -0.00014 0.00000 -0.00944 -0.00955 0.01967 D43 1.84742 0.00048 0.00000 -0.02618 -0.02456 1.82286 D44 1.87916 -0.00040 0.00000 -0.09895 -0.09840 1.78076 D45 -0.66498 -0.00181 0.00000 0.09925 0.09882 -0.56617 D46 -2.82334 -0.00145 0.00000 0.09632 0.09717 -2.72617 D47 1.43874 -0.00118 0.00000 0.10171 0.10218 1.54092 D48 2.86644 -0.00080 0.00000 0.09026 0.08909 2.95553 D49 0.70809 -0.00044 0.00000 0.08733 0.08744 0.79553 D50 -1.31302 -0.00017 0.00000 0.09272 0.09246 -1.22056 D51 1.09252 0.00000 0.00000 0.09458 0.09357 1.18609 D52 -1.06584 0.00035 0.00000 0.09165 0.09192 -0.97392 D53 -3.08694 0.00063 0.00000 0.09703 0.09693 -2.99001 D54 1.48302 -0.00024 0.00000 0.12873 0.12593 1.60895 D55 -0.67533 0.00012 0.00000 0.12579 0.12428 -0.55105 D56 -2.69644 0.00040 0.00000 0.13118 0.12930 -2.56714 D57 0.85519 0.00238 0.00000 0.13637 0.13609 0.99128 D58 -1.07645 0.00179 0.00000 0.12332 0.12292 -0.95354 D59 3.08269 0.00169 0.00000 0.13595 0.13618 -3.06432 D60 -1.23819 0.00019 0.00000 0.11968 0.11994 -1.11825 D61 3.11336 -0.00041 0.00000 0.10663 0.10677 -3.06306 D62 0.98931 -0.00051 0.00000 0.11926 0.12003 1.10934 D63 2.99666 0.00011 0.00000 0.12205 0.12198 3.11864 D64 1.06501 -0.00048 0.00000 0.10900 0.10881 1.17382 D65 -1.05903 -0.00059 0.00000 0.12163 0.12207 -0.93696 D66 -0.07027 0.00195 0.00000 0.16213 0.16238 0.09211 D67 -2.13310 0.00015 0.00000 0.11016 0.11051 -2.02259 D68 2.09459 -0.00051 0.00000 0.10811 0.10969 2.20427 D69 0.14051 -0.00096 0.00000 -0.13190 -0.13197 0.00854 D70 -2.01233 -0.00019 0.00000 -0.14275 -0.14199 -2.15432 D71 2.24072 -0.00074 0.00000 -0.14200 -0.14170 2.09902 D72 2.30146 -0.00053 0.00000 -0.13117 -0.13201 2.16945 D73 0.14863 0.00024 0.00000 -0.14202 -0.14203 0.00660 D74 -1.88151 -0.00031 0.00000 -0.14126 -0.14174 -2.02325 D75 -1.94661 -0.00085 0.00000 -0.13580 -0.13617 -2.08278 D76 2.18374 -0.00008 0.00000 -0.14664 -0.14619 2.03755 D77 0.15360 -0.00063 0.00000 -0.14589 -0.14590 0.00770 D78 -2.00788 0.00032 0.00000 0.04784 0.05098 -1.95691 D79 1.15600 -0.00003 0.00000 0.04354 0.04576 1.20176 D80 -0.03756 -0.00014 0.00000 0.03952 0.03872 0.00116 D81 3.12632 -0.00050 0.00000 0.03523 0.03351 -3.12335 D82 2.57671 0.00083 0.00000 0.09273 0.09489 2.67161 D83 -0.54259 0.00047 0.00000 0.08844 0.08968 -0.45291 D84 0.16351 0.00174 0.00000 -0.14843 -0.14871 0.01480 D85 1.96476 0.00083 0.00000 -0.09589 -0.09567 1.86909 D86 -1.62639 0.00037 0.00000 -0.13245 -0.13107 -1.75746 D87 -1.78642 0.00148 0.00000 -0.07033 -0.07091 -1.85733 D88 0.01483 0.00057 0.00000 -0.01779 -0.01787 -0.00304 D89 2.70687 0.00011 0.00000 -0.05434 -0.05328 2.65359 D90 1.93412 0.00117 0.00000 -0.13906 -0.14054 1.79359 D91 -2.54781 0.00026 0.00000 -0.08652 -0.08749 -2.63531 D92 0.14423 -0.00020 0.00000 -0.12308 -0.12290 0.02132 D93 1.86170 0.00016 0.00000 -0.09200 -0.08991 1.77179 D94 -1.92260 0.00082 0.00000 -0.02105 -0.01657 -1.93917 D95 0.04540 -0.00036 0.00000 -0.04555 -0.04407 0.00133 D96 -3.11393 -0.00008 0.00000 -0.04206 -0.03986 3.12939 D97 -0.03595 0.00072 0.00000 0.03410 0.03272 -0.00323 D98 3.08574 0.00095 0.00000 0.05673 0.05486 3.14060 D99 1.94732 -0.00010 0.00000 0.01133 0.00823 1.95555 D100 0.01231 -0.00081 0.00000 -0.00915 -0.00834 0.00398 D101 -2.70284 0.00003 0.00000 0.02002 0.01877 -2.68407 D102 -1.16907 -0.00037 0.00000 -0.01740 -0.01981 -1.18887 D103 -3.10407 -0.00109 0.00000 -0.03788 -0.03638 -3.14045 D104 0.46396 -0.00025 0.00000 -0.00871 -0.00927 0.45469 D105 1.94612 0.00159 0.00000 -0.00657 -0.01121 1.93491 D106 -1.70358 0.00118 0.00000 -0.04518 -0.04806 -1.75163 Item Value Threshold Converged? Maximum Force 0.022707 0.000450 NO RMS Force 0.002377 0.000300 NO Maximum Displacement 0.378885 0.001800 NO RMS Displacement 0.088129 0.001200 NO Predicted change in Energy=-2.204933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340300 1.355971 0.268793 2 6 0 0.924769 0.704944 1.424105 3 6 0 0.918928 -0.692974 1.431075 4 6 0 1.336033 -1.358200 0.275301 5 6 0 2.405502 -0.766707 -0.576892 6 6 0 2.403936 0.755336 -0.585751 7 1 0 1.190379 2.443735 0.169950 8 1 0 0.454971 1.265379 2.246788 9 1 0 0.447629 -1.244238 2.258597 10 1 0 1.179505 -2.444469 0.172960 11 1 0 2.321130 -1.156166 -1.626239 12 1 0 3.394339 -1.131366 -0.180277 13 1 0 2.311796 1.130792 -1.639517 14 1 0 3.394920 1.127209 -0.201083 15 6 0 -0.294655 0.712979 -0.980400 16 6 0 -1.456417 1.136142 -0.148243 17 8 0 -2.126737 -0.009431 0.322964 18 6 0 -1.447439 -1.142546 -0.167109 19 6 0 -0.292011 -0.696143 -0.993277 20 1 0 0.080591 1.368303 -1.770393 21 8 0 -1.931078 2.211825 0.179350 22 8 0 -1.905948 -2.226894 0.154893 23 1 0 0.103914 -1.332234 -1.789610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389694 0.000000 3 C 2.393037 1.397947 0.000000 4 C 2.714182 2.396967 1.397253 0.000000 5 C 2.521032 2.891767 2.499454 1.489919 0.000000 6 C 1.490748 2.495996 2.893171 2.519695 1.522070 7 H 1.102486 2.160289 3.391617 3.806182 3.513009 8 H 2.168981 1.100729 2.171587 3.397969 3.988372 9 H 3.393710 2.173326 1.100367 2.176169 3.478692 10 H 3.805047 3.398391 2.172209 1.102251 2.209124 11 H 3.296059 3.836425 3.395274 2.151067 1.122465 12 H 3.256929 3.470570 2.986018 2.120290 1.126090 13 H 2.153174 3.389834 3.833372 3.288423 2.176800 14 H 2.120042 2.986837 3.479589 3.262394 2.169585 15 C 2.155690 2.696053 3.043797 2.919882 3.105340 16 C 2.836172 2.885872 3.388536 3.768144 4.326545 17 O 3.726608 3.321827 3.312283 3.716480 4.682349 18 C 3.768831 3.401845 2.890675 2.826649 3.892856 19 C 2.910057 3.047513 2.709957 2.167518 2.730372 20 H 2.396936 3.370089 3.898855 3.632467 3.374600 21 O 3.382662 3.460631 4.257606 4.840279 5.315024 22 O 4.836116 4.268434 3.458537 3.358506 4.610450 23 H 3.604459 3.892540 3.383152 2.404714 2.662295 6 7 8 9 10 6 C 0.000000 7 H 2.212350 0.000000 8 H 3.475901 2.498521 0.000000 9 H 3.989454 4.302937 2.509655 0.000000 10 H 3.509078 4.888217 4.311460 2.515170 0.000000 11 H 2.177915 4.179016 4.934245 4.313898 2.490010 12 H 2.169090 4.214433 4.502768 3.826741 2.598943 13 H 1.122444 2.501113 4.309210 4.930637 4.165291 14 H 1.126192 2.594399 3.828116 4.512240 4.219580 15 C 2.727625 2.554240 3.358843 3.856525 3.670541 16 C 3.903685 2.969272 3.066966 3.883874 4.457806 17 O 4.683762 4.128522 3.462868 3.449461 4.108911 18 C 4.313966 4.464650 3.904378 3.079882 2.951522 19 C 3.088851 3.661886 3.860514 3.379668 2.565563 20 H 2.679000 2.480547 4.035901 4.815895 4.418310 21 O 4.636711 3.130075 3.295951 4.682509 5.599719 22 O 5.293142 5.603770 4.705947 3.306132 3.093168 23 H 3.331265 4.390697 4.812832 4.063725 2.499129 11 12 13 14 15 11 H 0.000000 12 H 1.800889 0.000000 13 H 2.287015 2.901489 0.000000 14 H 2.897912 2.258671 1.800628 0.000000 15 C 3.279199 4.201248 2.720771 3.793664 0.000000 16 C 4.659293 5.354667 4.052575 4.851633 1.490383 17 O 4.989781 5.656348 4.985180 5.661738 2.361601 18 C 4.041207 4.841809 4.633347 5.348026 2.330950 19 C 2.727778 3.799943 3.245787 4.188752 1.409184 20 H 3.378422 4.444968 2.247625 3.675002 1.092862 21 O 5.717062 6.298121 4.741192 5.448613 2.503885 22 O 4.710316 5.422690 5.681842 6.282987 3.539493 23 H 2.230188 3.668406 3.311159 4.404884 2.235303 16 17 18 19 20 16 C 0.000000 17 O 1.408440 0.000000 18 C 2.278784 1.409102 0.000000 19 C 2.329633 2.360144 1.488906 0.000000 20 H 2.246701 3.339549 3.348098 2.237114 0.000000 21 O 1.220539 2.234477 3.406721 3.538060 2.925721 22 O 3.406462 2.234757 1.220543 2.503255 4.536353 23 H 3.349866 3.344934 2.252818 1.093397 2.700706 21 22 23 21 O 0.000000 22 O 4.438858 0.000000 23 H 4.536337 2.936163 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 -1.302788 -1.361889 0.287018 2 6 0 -0.842882 -0.715483 1.428024 3 6 0 -0.840211 0.682393 1.441817 4 6 0 -1.304949 1.352218 0.307062 5 6 0 -2.406260 0.762104 -0.504566 6 6 0 -2.401301 -0.759867 -0.521170 7 1 0 -1.154270 -2.448747 0.176751 8 1 0 -0.339104 -1.278729 2.228377 9 1 0 -0.337477 1.230809 2.252561 10 1 0 -1.155327 2.439394 0.204019 11 1 0 -2.364982 1.156975 -1.554470 12 1 0 -3.379299 1.122159 -0.066805 13 1 0 -2.350553 -1.129856 -1.579666 14 1 0 -3.375149 -1.136279 -0.098982 15 6 0 0.279188 -0.708369 -1.023427 16 6 0 1.474414 -1.132548 -0.240644 17 8 0 2.160260 0.012460 0.209103 18 6 0 1.459072 1.146174 -0.247622 19 6 0 0.272558 0.700788 -1.029068 20 1 0 -0.125809 -1.360771 -1.801049 21 8 0 1.964475 -2.208571 0.062225 22 8 0 1.927448 2.230132 0.061221 23 1 0 -0.156537 1.339756 -1.805672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586653 0.8583866 0.6509498 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6526305981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.025462 -0.000414 0.003144 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514340484775E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000958417 0.002142766 -0.003214745 2 6 -0.001521937 -0.003361089 0.003226009 3 6 0.001651331 -0.001691388 -0.003939147 4 6 -0.001869284 0.002378322 0.003360711 5 6 0.000025608 -0.000224394 0.000148828 6 6 0.000252922 0.000701887 -0.000050319 7 1 0.000250434 0.000204171 -0.000354501 8 1 0.000179891 -0.000017148 0.000286101 9 1 0.000107608 -0.000029332 -0.000107380 10 1 -0.000310649 0.000153558 0.000542907 11 1 0.000030993 -0.000001832 -0.000038572 12 1 0.000059913 -0.000082965 0.000025173 13 1 -0.000208982 0.000169084 0.000070236 14 1 0.000028996 -0.000040822 -0.000021205 15 6 -0.000997951 -0.000464082 0.000130569 16 6 -0.000164055 0.000112312 -0.000692542 17 8 0.000356757 -0.000098632 0.000371965 18 6 0.000372331 0.000035107 -0.000081240 19 6 0.000779464 0.000212149 0.000175363 20 1 0.000544773 -0.000227931 -0.000180007 21 8 0.000071880 0.000092262 0.000185075 22 8 -0.000274160 -0.000122626 -0.000247198 23 1 -0.000324300 0.000160623 0.000403919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003939147 RMS 0.001120630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004155550 RMS 0.000470105 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 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05171 0.00102 0.00234 0.00850 0.00947 Eigenvalues --- 0.01231 0.01255 0.01598 0.01609 0.01651 Eigenvalues --- 0.02095 0.02165 0.02256 0.02883 0.03123 Eigenvalues --- 0.03296 0.03314 0.03359 0.03485 0.03503 Eigenvalues --- 0.03644 0.03808 0.04526 0.04622 0.05240 Eigenvalues --- 0.05875 0.06435 0.06892 0.07091 0.07117 Eigenvalues --- 0.08927 0.09646 0.10379 0.10510 0.10557 Eigenvalues --- 0.13286 0.14589 0.16446 0.17026 0.22692 Eigenvalues --- 0.25046 0.25805 0.30249 0.30617 0.32147 Eigenvalues --- 0.32235 0.33814 0.34095 0.34742 0.34923 Eigenvalues --- 0.35909 0.36363 0.37660 0.38144 0.39885 Eigenvalues --- 0.41005 0.41465 0.44728 0.51939 0.57029 Eigenvalues --- 0.68382 1.18467 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45521 0.44558 0.22768 0.20647 0.17709 D91 D101 A57 D37 A56 1 -0.15613 -0.13036 0.12692 -0.12586 0.12248 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05676 -0.11063 -0.00019 -0.05171 2 R2 0.02059 -0.01912 -0.00007 0.00102 3 R3 0.00626 -0.00639 -0.00003 0.00234 4 R4 -0.23171 0.45521 -0.00028 0.00850 5 R5 0.11071 0.22768 -0.00005 0.00947 6 R6 -0.03210 0.06654 -0.00017 0.01231 7 R7 -0.00250 0.00393 -0.00025 0.01255 8 R8 0.05125 -0.10306 0.00023 0.01598 9 R9 -0.00245 0.00336 0.00006 0.01609 10 R10 0.01797 -0.00964 0.00005 0.01651 11 R11 0.00630 -0.00779 -0.00029 0.02095 12 R12 -0.23567 0.44558 0.00019 0.02165 13 R13 0.09212 0.20647 -0.00010 0.02256 14 R14 0.00078 0.00681 0.00032 0.02883 15 R15 -0.00197 -0.00085 0.00019 0.03123 16 R16 -0.00243 0.00326 0.00027 0.03296 17 R17 -0.00193 -0.00116 0.00026 0.03314 18 R18 -0.00246 0.00357 -0.00042 0.03359 19 R19 0.00560 -0.00823 -0.00013 0.03485 20 R20 0.06503 -0.09140 0.00008 0.03503 21 R21 0.01730 -0.01621 -0.00010 0.03644 22 R22 -0.00151 0.00563 0.00002 0.03808 23 R23 0.00070 -0.00158 0.00005 0.04526 24 R24 -0.00200 0.00437 0.00016 0.04622 25 R25 0.00506 -0.00263 -0.00011 0.05240 26 R26 0.00070 -0.00133 -0.00020 0.05875 27 R27 0.01547 -0.02144 -0.00001 0.06435 28 A1 -0.04695 0.02228 0.00010 0.06892 29 A2 -0.00920 0.01607 0.00014 0.07091 30 A3 0.13263 -0.03810 -0.00023 0.07117 31 A4 0.12754 -0.06786 0.00012 0.08927 32 A5 -0.00611 0.01798 -0.00025 0.09646 33 A6 0.01987 -0.05807 0.00000 0.10379 34 A7 0.01869 -0.04647 0.00008 0.10510 35 A8 0.00404 -0.04886 0.00031 0.10557 36 A9 0.00898 -0.02188 0.00015 0.13286 37 A10 -0.01930 0.02546 0.00004 0.14589 38 A11 -0.00553 0.00956 -0.00040 0.16446 39 A12 0.02683 -0.03560 0.00021 0.17026 40 A13 -0.02354 0.02562 -0.00045 0.22692 41 A14 0.02866 -0.03438 -0.00011 0.25046 42 A15 -0.00323 0.01040 -0.00011 0.25805 43 A16 -0.04112 0.01467 0.00044 0.30249 44 A17 -0.01582 0.03467 0.00026 0.30617 45 A18 0.13041 -0.04107 -0.00002 0.32147 46 A19 0.12801 -0.07024 -0.00006 0.32235 47 A20 -0.00456 0.00547 -0.00003 0.33814 48 A21 0.00685 -0.05771 0.00031 0.34095 49 A22 -0.00664 -0.04178 -0.00108 0.34742 50 A23 0.01952 -0.04495 -0.00004 0.34923 51 A24 0.03422 -0.02730 0.00047 0.35909 52 A25 -0.02021 0.02082 -0.00136 0.36363 53 A26 0.00399 0.00657 0.00013 0.37660 54 A27 0.00383 -0.01638 -0.00062 0.38144 55 A28 0.00433 0.00703 -0.00035 0.39885 56 A29 0.00557 -0.02117 -0.00028 0.41005 57 A30 0.00402 0.00096 0.00061 0.41465 58 A31 -0.01726 0.01361 -0.00592 0.44728 59 A32 0.00195 0.00969 0.00036 0.51939 60 A33 0.00406 -0.01753 0.00003 0.57029 61 A34 0.00387 0.00820 -0.00071 0.68382 62 A35 0.00427 -0.01670 0.00001 1.18467 63 A36 0.00454 0.00094 0.00013 1.19302 64 A37 0.01362 -0.05337 0.000001000.00000 65 A38 -0.01776 -0.01387 0.000001000.00000 66 A39 0.16660 -0.09176 0.000001000.00000 67 A40 -0.01184 0.02388 0.000001000.00000 68 A41 -0.01992 0.02951 0.000001000.00000 69 A42 -0.05785 0.02991 0.000001000.00000 70 A43 0.00713 -0.01739 0.000001000.00000 71 A44 -0.00472 0.01309 0.000001000.00000 72 A45 -0.00245 0.00435 0.000001000.00000 73 A46 0.00826 -0.00595 0.000001000.00000 74 A47 0.00615 -0.01146 0.000001000.00000 75 A48 -0.00190 0.00364 0.000001000.00000 76 A49 -0.00426 0.00787 0.000001000.00000 77 A50 0.01641 -0.01087 0.000001000.00000 78 A51 -0.01119 -0.03422 0.000001000.00000 79 A52 0.15862 -0.09728 0.000001000.00000 80 A53 -0.00972 0.01082 0.000001000.00000 81 A54 -0.06858 0.03781 0.000001000.00000 82 A55 -0.00846 0.02424 0.000001000.00000 83 A56 -0.16011 0.12248 0.000001000.00000 84 A57 -0.15399 0.12692 0.000001000.00000 85 D1 -0.16075 0.11129 0.000001000.00000 86 D2 -0.17624 0.11863 0.000001000.00000 87 D3 0.01685 -0.05223 0.000001000.00000 88 D4 0.00136 -0.04489 0.000001000.00000 89 D5 -0.06701 0.02470 0.000001000.00000 90 D6 -0.08250 0.03205 0.000001000.00000 91 D7 -0.07679 0.01268 0.000001000.00000 92 D8 -0.09228 0.02002 0.000001000.00000 93 D9 0.15443 -0.11661 0.000001000.00000 94 D10 0.14835 -0.08837 0.000001000.00000 95 D11 0.15702 -0.09194 0.000001000.00000 96 D12 -0.01755 0.04102 0.000001000.00000 97 D13 -0.02363 0.06926 0.000001000.00000 98 D14 -0.01497 0.06569 0.000001000.00000 99 D15 -0.00377 -0.04118 0.000001000.00000 100 D16 -0.00985 -0.01294 0.000001000.00000 101 D17 -0.00118 -0.01652 0.000001000.00000 102 D18 0.00404 -0.01281 0.000001000.00000 103 D19 -0.00204 0.01543 0.000001000.00000 104 D20 0.00663 0.01186 0.000001000.00000 105 D21 0.01129 0.00339 0.000001000.00000 106 D22 0.02444 0.00382 0.000001000.00000 107 D23 0.02607 0.01025 0.000001000.00000 108 D24 -0.00982 0.00853 0.000001000.00000 109 D25 0.00333 0.00896 0.000001000.00000 110 D26 0.00496 0.01539 0.000001000.00000 111 D27 -0.01131 0.00657 0.000001000.00000 112 D28 0.00183 0.00700 0.000001000.00000 113 D29 0.00347 0.01343 0.000001000.00000 114 D30 0.02184 0.01771 0.000001000.00000 115 D31 0.01351 -0.00722 0.000001000.00000 116 D32 0.00095 0.02679 0.000001000.00000 117 D33 0.00057 0.00821 0.000001000.00000 118 D34 -0.01149 -0.00383 0.000001000.00000 119 D35 0.01263 0.00559 0.000001000.00000 120 D36 0.00058 -0.00646 0.000001000.00000 121 D37 0.16164 -0.12586 0.000001000.00000 122 D38 -0.01691 0.03355 0.000001000.00000 123 D39 0.08384 -0.03658 0.000001000.00000 124 D40 0.11085 -0.02803 0.000001000.00000 125 D41 0.17696 -0.11831 0.000001000.00000 126 D42 -0.00159 0.04110 0.000001000.00000 127 D43 0.09917 -0.02903 0.000001000.00000 128 D44 0.12618 -0.02048 0.000001000.00000 129 D45 -0.15475 0.11554 0.000001000.00000 130 D46 -0.14873 0.08605 0.000001000.00000 131 D47 -0.15772 0.09057 0.000001000.00000 132 D48 0.01873 -0.04385 0.000001000.00000 133 D49 0.02474 -0.07334 0.000001000.00000 134 D50 0.01576 -0.06882 0.000001000.00000 135 D51 -0.00601 0.03570 0.000001000.00000 136 D52 0.00001 0.00622 0.000001000.00000 137 D53 -0.00898 0.01073 0.000001000.00000 138 D54 -0.01786 0.01083 0.000001000.00000 139 D55 -0.01185 -0.01865 0.000001000.00000 140 D56 -0.02083 -0.01414 0.000001000.00000 141 D57 -0.04607 -0.00867 0.000001000.00000 142 D58 -0.03593 -0.00328 0.000001000.00000 143 D59 -0.05550 -0.00761 0.000001000.00000 144 D60 -0.02703 -0.00619 0.000001000.00000 145 D61 -0.01689 -0.00080 0.000001000.00000 146 D62 -0.03647 -0.00513 0.000001000.00000 147 D63 -0.02700 0.00735 0.000001000.00000 148 D64 -0.01686 0.01275 0.000001000.00000 149 D65 -0.03643 0.00842 0.000001000.00000 150 D66 -0.05978 -0.01294 0.000001000.00000 151 D67 -0.03678 0.01575 0.000001000.00000 152 D68 -0.02602 -0.00556 0.000001000.00000 153 D69 -0.00148 0.00530 0.000001000.00000 154 D70 0.00557 -0.02365 0.000001000.00000 155 D71 -0.00453 -0.01983 0.000001000.00000 156 D72 -0.00766 0.03450 0.000001000.00000 157 D73 -0.00060 0.00554 0.000001000.00000 158 D74 -0.01070 0.00936 0.000001000.00000 159 D75 0.00285 0.02743 0.000001000.00000 160 D76 0.00991 -0.00153 0.000001000.00000 161 D77 -0.00019 0.00229 0.000001000.00000 162 D78 0.01474 -0.02539 0.000001000.00000 163 D79 0.01779 -0.02956 0.000001000.00000 164 D80 -0.00305 -0.05437 0.000001000.00000 165 D81 0.00001 -0.05853 0.000001000.00000 166 D82 -0.18516 0.10770 0.000001000.00000 167 D83 -0.18210 0.10353 0.000001000.00000 168 D84 0.01314 0.00148 0.000001000.00000 169 D85 0.00322 -0.03702 0.000001000.00000 170 D86 -0.17784 0.12126 0.000001000.00000 171 D87 0.01021 0.05731 0.000001000.00000 172 D88 0.00029 0.01880 0.000001000.00000 173 D89 -0.18077 0.17709 0.000001000.00000 174 D90 0.19255 -0.11763 0.000001000.00000 175 D91 0.18262 -0.15613 0.000001000.00000 176 D92 0.00156 0.00216 0.000001000.00000 177 D93 0.11159 -0.11284 0.000001000.00000 178 D94 -0.09231 0.08136 0.000001000.00000 179 D95 0.00465 0.06843 0.000001000.00000 180 D96 0.00218 0.07188 0.000001000.00000 181 D97 -0.00452 -0.05656 0.000001000.00000 182 D98 0.00149 -0.07418 0.000001000.00000 183 D99 0.01304 0.00030 0.000001000.00000 184 D100 0.00257 0.02247 0.000001000.00000 185 D101 0.19198 -0.13036 0.000001000.00000 186 D102 0.00545 0.02256 0.000001000.00000 187 D103 -0.00501 0.04473 0.000001000.00000 188 D104 0.18440 -0.10811 0.000001000.00000 189 D105 0.12572 -0.07919 0.000001000.00000 190 D106 -0.08133 0.09618 0.000001000.00000 RFO step: Lambda0=6.713250716D-07 Lambda=-1.44631476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00567203 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62614 0.00371 0.00000 0.00721 0.00720 2.63335 R2 2.81711 -0.00057 0.00000 -0.00001 -0.00001 2.81709 R3 2.08340 0.00020 0.00000 -0.00028 -0.00028 2.08312 R4 4.07366 -0.00006 0.00000 0.00632 0.00631 4.07997 R5 4.52955 -0.00011 0.00000 0.00271 0.00272 4.53227 R6 2.64174 -0.00070 0.00000 -0.00092 -0.00091 2.64082 R7 2.08008 0.00013 0.00000 -0.00021 -0.00021 2.07987 R8 2.64042 -0.00416 0.00000 -0.01021 -0.01021 2.63022 R9 2.07939 -0.00011 0.00000 0.00060 0.00060 2.07999 R10 2.81554 0.00041 0.00000 0.00076 0.00075 2.81629 R11 2.08295 -0.00016 0.00000 0.00026 0.00026 2.08321 R12 4.09602 -0.00012 0.00000 -0.00263 -0.00263 4.09338 R13 4.54425 -0.00003 0.00000 -0.00519 -0.00518 4.53907 R14 2.87630 0.00030 0.00000 0.00181 0.00180 2.87809 R15 2.12115 0.00003 0.00000 -0.00009 -0.00009 2.12106 R16 2.12800 0.00009 0.00000 0.00015 0.00015 2.12815 R17 2.12111 0.00001 0.00000 -0.00004 -0.00004 2.12107 R18 2.12819 0.00000 0.00000 -0.00014 -0.00014 2.12805 R19 2.81642 -0.00015 0.00000 -0.00149 -0.00149 2.81493 R20 2.66297 -0.00032 0.00000 -0.00200 -0.00199 2.66098 R21 2.06521 0.00034 0.00000 0.00050 0.00052 2.06573 R22 2.66156 0.00002 0.00000 0.00069 0.00069 2.66225 R23 2.30648 0.00010 0.00000 0.00004 0.00004 2.30652 R24 2.66282 -0.00011 0.00000 -0.00003 -0.00003 2.66279 R25 2.81363 -0.00028 0.00000 -0.00011 -0.00011 2.81351 R26 2.30649 0.00015 0.00000 0.00008 0.00008 2.30657 R27 2.06622 -0.00056 0.00000 -0.00095 -0.00094 2.06528 A1 2.09572 -0.00041 0.00000 -0.00287 -0.00287 2.09285 A2 2.08988 0.00063 0.00000 0.00551 0.00551 2.09539 A3 1.68629 -0.00039 0.00000 0.00072 0.00072 1.68701 A4 2.15619 -0.00026 0.00000 0.00143 0.00138 2.15757 A5 2.02992 -0.00020 0.00000 -0.00197 -0.00197 2.02794 A6 1.65969 0.00032 0.00000 -0.00203 -0.00204 1.65765 A7 1.45994 0.00023 0.00000 -0.00669 -0.00669 1.45325 A8 1.71045 0.00003 0.00000 -0.00060 -0.00061 1.70985 A9 1.41738 -0.00006 0.00000 0.00294 0.00294 1.42032 A10 2.06446 -0.00084 0.00000 -0.00160 -0.00161 2.06284 A11 2.10650 0.00057 0.00000 0.00094 0.00094 2.10744 A12 2.09859 0.00027 0.00000 0.00161 0.00161 2.10020 A13 2.06090 0.00106 0.00000 0.00317 0.00317 2.06406 A14 2.10193 -0.00043 0.00000 -0.00252 -0.00252 2.09941 A15 2.10763 -0.00062 0.00000 -0.00044 -0.00044 2.10719 A16 2.09254 0.00039 0.00000 0.00158 0.00158 2.09412 A17 2.09856 -0.00054 0.00000 -0.00575 -0.00575 2.09281 A18 1.68553 0.00041 0.00000 0.00181 0.00182 1.68735 A19 2.15579 0.00027 0.00000 0.00179 0.00178 2.15757 A20 2.02647 0.00010 0.00000 0.00425 0.00425 2.03072 A21 1.65402 -0.00026 0.00000 -0.00122 -0.00123 1.65279 A22 1.44280 -0.00023 0.00000 0.00149 0.00148 1.44428 A23 1.71127 -0.00002 0.00000 -0.00073 -0.00072 1.71055 A24 1.42847 0.00012 0.00000 -0.00187 -0.00187 1.42660 A25 1.98185 0.00026 0.00000 -0.00019 -0.00021 1.98165 A26 1.92092 0.00000 0.00000 0.00103 0.00104 1.92196 A27 1.87581 -0.00017 0.00000 -0.00049 -0.00048 1.87532 A28 1.91925 -0.00017 0.00000 -0.00040 -0.00040 1.91885 A29 1.90369 0.00003 0.00000 0.00036 0.00036 1.90405 A30 1.85762 0.00003 0.00000 -0.00032 -0.00032 1.85730 A31 1.98264 -0.00051 0.00000 -0.00009 -0.00009 1.98254 A32 1.92284 -0.00013 0.00000 -0.00225 -0.00225 1.92059 A33 1.87443 0.00030 0.00000 0.00101 0.00101 1.87545 A34 1.91776 0.00041 0.00000 0.00138 0.00138 1.91914 A35 1.90425 0.00001 0.00000 -0.00083 -0.00083 1.90342 A36 1.85714 -0.00006 0.00000 0.00084 0.00084 1.85798 A37 1.75479 0.00014 0.00000 -0.00529 -0.00527 1.74952 A38 1.87773 -0.00015 0.00000 0.00046 0.00044 1.87817 A39 1.55041 -0.00011 0.00000 -0.00169 -0.00168 1.54873 A40 1.86553 -0.00004 0.00000 0.00116 0.00115 1.86667 A41 2.09556 -0.00008 0.00000 0.00672 0.00671 2.10228 A42 2.20479 0.00019 0.00000 -0.00442 -0.00443 2.20036 A43 1.90377 -0.00003 0.00000 -0.00078 -0.00079 1.90298 A44 2.35074 0.00002 0.00000 0.00086 0.00085 2.35159 A45 2.02857 0.00001 0.00000 0.00003 0.00002 2.02859 A46 1.88417 -0.00003 0.00000 0.00012 0.00010 1.88427 A47 1.90286 -0.00006 0.00000 -0.00049 -0.00051 1.90235 A48 2.02813 0.00001 0.00000 0.00015 0.00015 2.02828 A49 2.35220 0.00004 0.00000 0.00032 0.00033 2.35252 A50 1.87705 0.00014 0.00000 0.00020 0.00018 1.87724 A51 1.73812 -0.00024 0.00000 0.00444 0.00445 1.74257 A52 1.54738 0.00017 0.00000 -0.00131 -0.00130 1.54607 A53 1.86845 0.00016 0.00000 0.00003 0.00002 1.86848 A54 2.20070 -0.00012 0.00000 0.00199 0.00199 2.20269 A55 2.10680 -0.00010 0.00000 -0.00359 -0.00359 2.10321 A56 1.11786 0.00002 0.00000 0.00189 0.00188 1.11974 A57 1.12233 -0.00004 0.00000 0.00097 0.00097 1.12331 D1 -0.58689 -0.00004 0.00000 0.00005 0.00004 -0.58685 D2 2.73101 -0.00007 0.00000 -0.00623 -0.00623 2.72478 D3 2.95570 -0.00004 0.00000 -0.00140 -0.00141 2.95429 D4 -0.00959 -0.00006 0.00000 -0.00768 -0.00768 -0.01727 D5 1.15521 0.00000 0.00000 -0.00253 -0.00254 1.15267 D6 -1.81008 -0.00002 0.00000 -0.00881 -0.00881 -1.81889 D7 1.21652 -0.00025 0.00000 -0.01070 -0.01072 1.20579 D8 -1.74877 -0.00028 0.00000 -0.01698 -0.01699 -1.76576 D9 0.55591 -0.00030 0.00000 0.00477 0.00477 0.56067 D10 2.71600 -0.00024 0.00000 0.00478 0.00478 2.72078 D11 -1.55143 -0.00021 0.00000 0.00517 0.00517 -1.54626 D12 -2.97340 -0.00012 0.00000 0.00785 0.00785 -2.96555 D13 -0.81330 -0.00006 0.00000 0.00787 0.00786 -0.80544 D14 1.20246 -0.00003 0.00000 0.00825 0.00825 1.21070 D15 -1.20128 0.00004 0.00000 0.00573 0.00573 -1.19555 D16 0.95881 0.00010 0.00000 0.00575 0.00574 0.96455 D17 2.97457 0.00014 0.00000 0.00613 0.00613 2.98070 D18 -1.63114 -0.00002 0.00000 0.00807 0.00809 -1.62305 D19 0.52896 0.00004 0.00000 0.00809 0.00810 0.53706 D20 2.54472 0.00007 0.00000 0.00847 0.00849 2.55321 D21 0.92807 0.00056 0.00000 0.00901 0.00900 0.93707 D22 -1.02059 0.00060 0.00000 0.00978 0.00978 -1.01081 D23 3.02932 0.00047 0.00000 0.01507 0.01507 3.04439 D24 3.04203 0.00014 0.00000 0.00581 0.00581 3.04784 D25 1.09337 0.00017 0.00000 0.00659 0.00658 1.09995 D26 -1.13990 0.00005 0.00000 0.01188 0.01188 -1.12803 D27 -1.19031 0.00000 0.00000 0.00327 0.00327 -1.18705 D28 -3.13897 0.00003 0.00000 0.00405 0.00404 -3.13493 D29 0.91094 -0.00009 0.00000 0.00934 0.00934 0.92028 D30 -0.13392 0.00058 0.00000 0.01790 0.01791 -0.11601 D31 1.99687 0.00017 0.00000 0.00999 0.01000 2.00687 D32 -2.22803 -0.00009 0.00000 0.00891 0.00891 -2.21912 D33 0.00348 -0.00006 0.00000 -0.00234 -0.00234 0.00113 D34 -2.96862 -0.00004 0.00000 -0.00373 -0.00372 -2.97234 D35 2.96959 0.00000 0.00000 0.00384 0.00383 2.97342 D36 -0.00251 0.00001 0.00000 0.00245 0.00246 -0.00005 D37 0.58563 0.00011 0.00000 0.00024 0.00024 0.58588 D38 -2.95185 -0.00001 0.00000 0.00144 0.00144 -2.95041 D39 -1.14866 0.00009 0.00000 0.00024 0.00025 -1.14841 D40 -1.19076 -0.00008 0.00000 -0.00441 -0.00441 -1.19516 D41 -2.72603 0.00012 0.00000 0.00142 0.00141 -2.72461 D42 0.01967 -0.00001 0.00000 0.00262 0.00262 0.02229 D43 1.82286 0.00009 0.00000 0.00142 0.00142 1.82429 D44 1.78076 -0.00007 0.00000 -0.00324 -0.00323 1.77753 D45 -0.56617 -0.00031 0.00000 0.00518 0.00518 -0.56099 D46 -2.72617 -0.00028 0.00000 0.00505 0.00506 -2.72111 D47 1.54092 -0.00023 0.00000 0.00517 0.00517 1.54609 D48 2.95553 -0.00005 0.00000 0.00620 0.00619 2.96173 D49 0.79553 -0.00002 0.00000 0.00607 0.00607 0.80160 D50 -1.22056 0.00003 0.00000 0.00619 0.00618 -1.21438 D51 1.18609 0.00009 0.00000 0.00687 0.00687 1.19296 D52 -0.97392 0.00012 0.00000 0.00674 0.00675 -0.96717 D53 -2.99001 0.00017 0.00000 0.00686 0.00686 -2.98315 D54 1.60895 -0.00004 0.00000 0.00858 0.00857 1.61752 D55 -0.55105 -0.00001 0.00000 0.00845 0.00845 -0.54260 D56 -2.56714 0.00004 0.00000 0.00857 0.00856 -2.55858 D57 0.99128 0.00034 0.00000 0.00674 0.00674 0.99801 D58 -0.95354 0.00022 0.00000 0.00484 0.00484 -0.94870 D59 -3.06432 0.00031 0.00000 0.00841 0.00841 -3.05592 D60 -1.11825 -0.00008 0.00000 0.00504 0.00504 -1.11320 D61 -3.06306 -0.00020 0.00000 0.00315 0.00315 -3.05991 D62 1.10934 -0.00011 0.00000 0.00671 0.00671 1.11605 D63 3.11864 -0.00012 0.00000 0.00106 0.00106 3.11970 D64 1.17382 -0.00024 0.00000 -0.00083 -0.00083 1.17299 D65 -0.93696 -0.00015 0.00000 0.00273 0.00273 -0.93423 D66 0.09211 0.00038 0.00000 0.01012 0.01013 0.10224 D67 -2.02259 -0.00001 0.00000 0.00669 0.00670 -2.01589 D68 2.20427 -0.00013 0.00000 0.00223 0.00223 2.20650 D69 0.00854 -0.00017 0.00000 -0.00836 -0.00836 0.00018 D70 -2.15432 0.00006 0.00000 -0.00640 -0.00640 -2.16072 D71 2.09902 -0.00011 0.00000 -0.00772 -0.00772 2.09130 D72 2.16945 -0.00011 0.00000 -0.00746 -0.00746 2.16199 D73 0.00660 0.00013 0.00000 -0.00550 -0.00550 0.00110 D74 -2.02325 -0.00004 0.00000 -0.00681 -0.00682 -2.03007 D75 -2.08278 -0.00015 0.00000 -0.00787 -0.00787 -2.09065 D76 2.03755 0.00009 0.00000 -0.00591 -0.00591 2.03164 D77 0.00770 -0.00009 0.00000 -0.00722 -0.00722 0.00048 D78 -1.95691 0.00011 0.00000 0.00479 0.00480 -1.95211 D79 1.20176 -0.00008 0.00000 -0.00458 -0.00458 1.19718 D80 0.00116 -0.00001 0.00000 0.00353 0.00352 0.00469 D81 -3.12335 -0.00020 0.00000 -0.00584 -0.00586 -3.12921 D82 2.67161 0.00018 0.00000 0.00835 0.00839 2.67999 D83 -0.45291 -0.00001 0.00000 -0.00102 -0.00099 -0.45390 D84 0.01480 0.00035 0.00000 -0.00752 -0.00752 0.00729 D85 1.86909 0.00020 0.00000 -0.00242 -0.00241 1.86668 D86 -1.75746 0.00007 0.00000 -0.00688 -0.00688 -1.76434 D87 -1.85733 0.00027 0.00000 -0.00223 -0.00224 -1.85957 D88 -0.00304 0.00012 0.00000 0.00286 0.00286 -0.00017 D89 2.65359 -0.00001 0.00000 -0.00159 -0.00160 2.65200 D90 1.79359 0.00017 0.00000 -0.01150 -0.01150 1.78209 D91 -2.63531 0.00002 0.00000 -0.00641 -0.00640 -2.64170 D92 0.02132 -0.00011 0.00000 -0.01087 -0.01086 0.01046 D93 1.77179 0.00009 0.00000 -0.00647 -0.00648 1.76532 D94 -1.93917 0.00023 0.00000 0.00189 0.00189 -1.93728 D95 0.00133 -0.00012 0.00000 -0.00878 -0.00877 -0.00743 D96 3.12939 0.00003 0.00000 -0.00134 -0.00133 3.12806 D97 -0.00323 0.00019 0.00000 0.01057 0.01056 0.00732 D98 3.14060 0.00021 0.00000 0.01583 0.01583 -3.12676 D99 1.95555 -0.00010 0.00000 -0.00638 -0.00638 1.94917 D100 0.00398 -0.00020 0.00000 -0.00837 -0.00837 -0.00439 D101 -2.68407 -0.00006 0.00000 -0.00599 -0.00600 -2.69007 D102 -1.18887 -0.00012 0.00000 -0.01304 -0.01304 -1.20192 D103 -3.14045 -0.00022 0.00000 -0.01503 -0.01503 3.12771 D104 0.45469 -0.00009 0.00000 -0.01265 -0.01266 0.44204 D105 1.93491 0.00027 0.00000 -0.00026 -0.00027 1.93464 D106 -1.75163 0.00019 0.00000 -0.00409 -0.00410 -1.75573 Item Value Threshold Converged? Maximum Force 0.004156 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.024730 0.001800 NO RMS Displacement 0.005675 0.001200 NO Predicted change in Energy=-7.243143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.337514 1.358425 0.270348 2 6 0 0.923144 0.701567 1.427368 3 6 0 0.922871 -0.695896 1.429057 4 6 0 1.337530 -1.356420 0.276228 5 6 0 2.403581 -0.762975 -0.579577 6 6 0 2.403422 0.760043 -0.582932 7 1 0 1.185229 2.445380 0.167920 8 1 0 0.456749 1.258493 2.254213 9 1 0 0.456060 -1.249919 2.257699 10 1 0 1.179958 -2.443104 0.178528 11 1 0 2.314422 -1.148121 -1.630071 12 1 0 3.393831 -1.130402 -0.188868 13 1 0 2.313040 1.140843 -1.634907 14 1 0 3.393955 1.128704 -0.194247 15 6 0 -0.294336 0.708034 -0.984826 16 6 0 -1.454298 1.137721 -0.154915 17 8 0 -2.122822 -0.004931 0.326906 18 6 0 -1.450104 -1.141407 -0.164414 19 6 0 -0.292588 -0.700084 -0.990279 20 1 0 0.089534 1.355216 -1.777759 21 8 0 -1.924850 2.215663 0.171253 22 8 0 -1.917914 -2.223508 0.151882 23 1 0 0.100433 -1.342076 -1.782621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393506 0.000000 3 C 2.394738 1.397464 0.000000 4 C 2.714852 2.394191 1.391851 0.000000 5 C 2.521748 2.892128 2.496320 1.490317 0.000000 6 C 1.490741 2.497188 2.891347 2.520655 1.523022 7 H 1.102339 2.166975 3.395130 3.806391 3.512360 8 H 2.172891 1.100620 2.172048 3.394992 3.988340 9 H 3.395583 2.171616 1.100683 2.171303 3.475642 10 H 3.805901 3.393304 2.163944 1.102387 2.212422 11 H 3.293738 3.834701 3.391045 2.152135 1.122419 12 H 3.260917 3.474568 2.985317 2.120324 1.126167 13 H 2.151508 3.391504 3.833282 3.292474 2.178633 14 H 2.120748 2.986132 3.474267 3.259766 2.169739 15 C 2.159028 2.702032 3.046218 2.918084 3.099492 16 C 2.832626 2.888958 3.394415 3.768412 4.321598 17 O 3.719659 3.314825 3.311860 3.715256 4.678105 18 C 3.769482 3.400387 2.892860 2.830424 3.894413 19 C 2.912708 3.047564 2.707498 2.166126 2.727995 20 H 2.398375 3.375648 3.896817 3.623442 3.358152 21 O 3.374566 3.461413 4.262483 4.838793 5.307668 22 O 4.841703 4.272534 3.469126 3.371234 4.619903 23 H 3.610783 3.893245 3.377695 2.401973 2.662172 6 7 8 9 10 6 C 0.000000 7 H 2.210912 0.000000 8 H 3.476691 2.508386 0.000000 9 H 3.987650 4.307447 2.508415 0.000000 10 H 3.512384 4.888499 4.305035 2.504131 0.000000 11 H 2.178419 4.173858 4.932586 4.310293 2.497003 12 H 2.170249 4.217990 4.505765 3.824980 2.599885 13 H 1.122421 2.494786 4.311022 4.931176 4.173380 14 H 1.126118 2.596781 3.826092 4.505676 4.218833 15 C 2.728025 2.556619 3.370239 3.861430 3.668325 16 C 3.899723 2.963325 3.077432 3.894997 4.457892 17 O 4.679730 4.119769 3.459038 3.453779 4.107927 18 C 4.317445 4.463235 3.904532 3.084132 2.954530 19 C 3.092955 3.663237 3.863193 3.378188 2.563712 20 H 2.671314 2.484888 4.049815 4.817260 4.409458 21 O 4.628343 3.118553 3.305588 4.693852 5.598571 22 O 5.302403 5.606092 4.709900 3.319352 3.105760 23 H 3.340945 4.396158 4.815179 4.056988 2.494743 11 12 13 14 15 11 H 0.000000 12 H 1.800696 0.000000 13 H 2.288969 2.901326 0.000000 14 H 2.900157 2.259112 1.801117 0.000000 15 C 3.266078 4.197139 2.721826 3.795453 0.000000 16 C 4.648054 5.352559 4.047619 4.848421 1.489596 17 O 4.982547 5.653863 4.983812 5.656108 2.360577 18 C 4.039783 4.844009 4.640288 5.349691 2.330088 19 C 2.721501 3.796988 3.254820 4.191506 1.408130 20 H 3.352407 4.429588 2.238379 3.671241 1.093135 21 O 5.703616 6.293982 4.730451 5.441025 2.503605 22 O 4.716406 5.433749 5.693193 6.290714 3.538651 23 H 2.227698 3.664878 3.329015 4.413045 2.235010 16 17 18 19 20 16 C 0.000000 17 O 1.408804 0.000000 18 C 2.279151 1.409086 0.000000 19 C 2.329148 2.359655 1.488847 0.000000 20 H 2.250410 3.342774 3.347611 2.233920 0.000000 21 O 1.220559 2.234828 3.407048 3.537657 2.932023 22 O 3.406893 2.234884 1.220587 2.503406 4.534383 23 H 3.349030 3.343788 2.250117 1.092897 2.697318 21 22 23 21 O 0.000000 22 O 4.439219 0.000000 23 H 4.536176 2.931373 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 -1.304390 -1.359292 0.289688 2 6 0 -0.845029 -0.706620 1.431995 3 6 0 -0.844143 0.690829 1.438578 4 6 0 -1.303113 1.355516 0.305095 5 6 0 -2.401908 0.765362 -0.510632 6 6 0 -2.402478 -0.757635 -0.519337 7 1 0 -1.156635 -2.445917 0.177593 8 1 0 -0.347014 -1.266575 2.238095 9 1 0 -0.345206 1.241810 2.250357 10 1 0 -1.149038 2.442498 0.205149 11 1 0 -2.353566 1.154183 -1.562442 12 1 0 -3.376052 1.131663 -0.080375 13 1 0 -2.353272 -1.134750 -1.575364 14 1 0 -3.377271 -1.127410 -0.093677 15 6 0 0.277607 -0.704899 -1.025780 16 6 0 1.468833 -1.137803 -0.243176 17 8 0 2.156058 0.002973 0.216258 18 6 0 1.465167 1.141345 -0.244503 19 6 0 0.276200 0.703230 -1.026218 20 1 0 -0.137098 -1.349186 -1.805433 21 8 0 1.951305 -2.217007 0.060637 22 8 0 1.945361 2.222206 0.057134 23 1 0 -0.147120 1.348109 -1.800398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580634 0.8583078 0.6509867 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6439444032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000557 0.000384 0.001843 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514988373428E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037593 -0.000331121 0.000379468 2 6 0.000232909 0.000296959 -0.000400618 3 6 -0.000203811 0.000571211 0.000896090 4 6 0.000105379 -0.000509814 -0.000748894 5 6 0.000063889 0.000043315 0.000005490 6 6 -0.000036737 0.000026726 0.000068583 7 1 -0.000006435 0.000016641 0.000186023 8 1 0.000023947 0.000006887 -0.000029606 9 1 -0.000037276 0.000003774 0.000014879 10 1 0.000137519 -0.000022370 -0.000136311 11 1 -0.000024931 -0.000017465 0.000006349 12 1 -0.000004746 0.000036578 0.000005832 13 1 0.000006969 -0.000039229 -0.000018048 14 1 -0.000016570 0.000019806 -0.000011577 15 6 -0.000367245 0.000036290 -0.000484755 16 6 0.000122333 0.000140298 0.000225529 17 8 -0.000018947 0.000036253 0.000032615 18 6 -0.000046993 0.000025025 0.000061068 19 6 0.000053275 -0.000434837 -0.000090129 20 1 0.000130375 0.000031721 0.000143308 21 8 -0.000081295 -0.000003515 -0.000088328 22 8 -0.000007914 0.000022257 -0.000039224 23 1 0.000013899 0.000044611 0.000022255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896090 RMS 0.000221270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924096 RMS 0.000090707 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 15 16 17 18 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 --- -0.05174 -0.00188 0.00277 0.00781 0.00945 Eigenvalues --- 0.01220 0.01259 0.01585 0.01609 0.01646 Eigenvalues --- 0.02079 0.02163 0.02253 0.02914 0.03115 Eigenvalues --- 0.03302 0.03326 0.03441 0.03483 0.03501 Eigenvalues --- 0.03642 0.03809 0.04526 0.04618 0.05241 Eigenvalues --- 0.05878 0.06434 0.06892 0.07093 0.07118 Eigenvalues --- 0.08899 0.09648 0.10388 0.10520 0.10571 Eigenvalues --- 0.13287 0.14590 0.16450 0.17031 0.22709 Eigenvalues --- 0.25045 0.25802 0.30259 0.30624 0.32147 Eigenvalues --- 0.32235 0.33815 0.34098 0.34791 0.34926 Eigenvalues --- 0.35917 0.36429 0.37661 0.38159 0.39884 Eigenvalues --- 0.41005 0.41485 0.46025 0.51996 0.57029 Eigenvalues --- 0.68389 1.18467 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45698 0.44436 0.22809 0.20492 0.17833 D91 D101 A57 D37 A56 1 -0.15571 -0.13321 0.12709 -0.12700 0.12313 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05592 -0.11011 0.00008 -0.05174 2 R2 0.02030 -0.01891 0.00015 -0.00188 3 R3 0.00626 -0.00660 0.00012 0.00277 4 R4 -0.23169 0.45698 -0.00005 0.00781 5 R5 0.11128 0.22809 -0.00003 0.00945 6 R6 -0.03197 0.06623 0.00001 0.01220 7 R7 -0.00248 0.00388 0.00003 0.01259 8 R8 0.05215 -0.10272 -0.00002 0.01585 9 R9 -0.00248 0.00341 0.00003 0.01609 10 R10 0.01809 -0.00973 0.00004 0.01646 11 R11 0.00626 -0.00776 -0.00004 0.02079 12 R12 -0.23450 0.44436 0.00000 0.02163 13 R13 0.09351 0.20492 -0.00004 0.02253 14 R14 0.00062 0.00688 -0.00009 0.02914 15 R15 -0.00196 -0.00083 0.00003 0.03115 16 R16 -0.00243 0.00318 0.00002 0.03302 17 R17 -0.00193 -0.00114 -0.00005 0.03326 18 R18 -0.00244 0.00355 -0.00019 0.03441 19 R19 0.00562 -0.00838 0.00002 0.03483 20 R20 0.06502 -0.09132 0.00001 0.03501 21 R21 0.01732 -0.01642 -0.00002 0.03642 22 R22 -0.00156 0.00577 0.00007 0.03809 23 R23 0.00071 -0.00157 -0.00008 0.04526 24 R24 -0.00197 0.00432 0.00000 0.04618 25 R25 0.00510 -0.00264 0.00004 0.05241 26 R26 0.00070 -0.00135 0.00002 0.05878 27 R27 0.01535 -0.02118 0.00002 0.06434 28 A1 -0.04628 0.02103 0.00004 0.06892 29 A2 -0.00985 0.01633 -0.00003 0.07093 30 A3 0.13264 -0.03822 -0.00004 0.07118 31 A4 0.12739 -0.06815 0.00008 0.08899 32 A5 -0.00579 0.01841 0.00004 0.09648 33 A6 0.01998 -0.05800 0.00013 0.10388 34 A7 0.01940 -0.04677 -0.00011 0.10520 35 A8 0.00367 -0.04809 0.00000 0.10571 36 A9 0.00813 -0.02031 0.00004 0.13287 37 A10 -0.01958 0.02609 0.00003 0.14590 38 A11 -0.00543 0.00897 0.00004 0.16450 39 A12 0.02684 -0.03558 -0.00006 0.17031 40 A13 -0.02364 0.02558 0.00017 0.22709 41 A14 0.02872 -0.03443 -0.00003 0.25045 42 A15 -0.00325 0.01067 -0.00011 0.25802 43 A16 -0.04124 0.01479 -0.00013 0.30259 44 A17 -0.01512 0.03448 -0.00012 0.30624 45 A18 0.13043 -0.04051 0.00001 0.32147 46 A19 0.12821 -0.06953 0.00001 0.32235 47 A20 -0.00499 0.00534 0.00004 0.33815 48 A21 0.00677 -0.05831 -0.00010 0.34098 49 A22 -0.00710 -0.04219 -0.00017 0.34791 50 A23 0.01957 -0.04447 0.00012 0.34926 51 A24 0.03445 -0.02720 -0.00012 0.35917 52 A25 -0.02000 0.02061 0.00019 0.36429 53 A26 0.00387 0.00626 0.00012 0.37661 54 A27 0.00381 -0.01591 0.00002 0.38159 55 A28 0.00438 0.00705 0.00001 0.39884 56 A29 0.00541 -0.02119 0.00000 0.41005 57 A30 0.00406 0.00102 -0.00017 0.41485 58 A31 -0.01759 0.01424 0.00105 0.46025 59 A32 0.00227 0.00964 0.00018 0.51996 60 A33 0.00405 -0.01782 0.00016 0.57029 61 A34 0.00385 0.00777 0.00008 0.68389 62 A35 0.00443 -0.01688 -0.00002 1.18467 63 A36 0.00441 0.00129 0.00001 1.19302 64 A37 0.01339 -0.05399 0.000001000.00000 65 A38 -0.01776 -0.01359 0.000001000.00000 66 A39 0.16673 -0.09226 0.000001000.00000 67 A40 -0.01173 0.02384 0.000001000.00000 68 A41 -0.01991 0.03101 0.000001000.00000 69 A42 -0.05675 0.02786 0.000001000.00000 70 A43 0.00711 -0.01720 0.000001000.00000 71 A44 -0.00472 0.01312 0.000001000.00000 72 A45 -0.00242 0.00411 0.000001000.00000 73 A46 0.00824 -0.00569 0.000001000.00000 74 A47 0.00628 -0.01145 0.000001000.00000 75 A48 -0.00200 0.00370 0.000001000.00000 76 A49 -0.00433 0.00789 0.000001000.00000 77 A50 0.01630 -0.01095 0.000001000.00000 78 A51 -0.01177 -0.03340 0.000001000.00000 79 A52 0.15882 -0.09756 0.000001000.00000 80 A53 -0.00986 0.01101 0.000001000.00000 81 A54 -0.06893 0.03871 0.000001000.00000 82 A55 -0.00837 0.02341 0.000001000.00000 83 A56 -0.16034 0.12313 0.000001000.00000 84 A57 -0.15410 0.12709 0.000001000.00000 85 D1 -0.16064 0.11002 0.000001000.00000 86 D2 -0.17538 0.11691 0.000001000.00000 87 D3 0.01715 -0.05306 0.000001000.00000 88 D4 0.00241 -0.04618 0.000001000.00000 89 D5 -0.06716 0.02343 0.000001000.00000 90 D6 -0.08190 0.03031 0.000001000.00000 91 D7 -0.07660 0.01071 0.000001000.00000 92 D8 -0.09134 0.01759 0.000001000.00000 93 D9 0.15387 -0.11449 0.000001000.00000 94 D10 0.14782 -0.08647 0.000001000.00000 95 D11 0.15648 -0.08978 0.000001000.00000 96 D12 -0.01772 0.04201 0.000001000.00000 97 D13 -0.02377 0.07004 0.000001000.00000 98 D14 -0.01511 0.06672 0.000001000.00000 99 D15 -0.00428 -0.03900 0.000001000.00000 100 D16 -0.01033 -0.01097 0.000001000.00000 101 D17 -0.00167 -0.01429 0.000001000.00000 102 D18 0.00323 -0.01036 0.000001000.00000 103 D19 -0.00282 0.01766 0.000001000.00000 104 D20 0.00584 0.01435 0.000001000.00000 105 D21 0.01069 0.00400 0.000001000.00000 106 D22 0.02371 0.00450 0.000001000.00000 107 D23 0.02435 0.01302 0.000001000.00000 108 D24 -0.01006 0.00801 0.000001000.00000 109 D25 0.00295 0.00850 0.000001000.00000 110 D26 0.00359 0.01703 0.000001000.00000 111 D27 -0.01132 0.00691 0.000001000.00000 112 D28 0.00169 0.00741 0.000001000.00000 113 D29 0.00233 0.01593 0.000001000.00000 114 D30 0.02104 0.02032 0.000001000.00000 115 D31 0.01231 -0.00537 0.000001000.00000 116 D32 0.00004 0.02895 0.000001000.00000 117 D33 0.00071 0.00903 0.000001000.00000 118 D34 -0.01103 -0.00433 0.000001000.00000 119 D35 0.01215 0.00665 0.000001000.00000 120 D36 0.00041 -0.00671 0.000001000.00000 121 D37 0.16168 -0.12700 0.000001000.00000 122 D38 -0.01617 0.03156 0.000001000.00000 123 D39 0.08376 -0.03723 0.000001000.00000 124 D40 0.11095 -0.02865 0.000001000.00000 125 D41 0.17667 -0.11809 0.000001000.00000 126 D42 -0.00119 0.04047 0.000001000.00000 127 D43 0.09874 -0.02831 0.000001000.00000 128 D44 0.12594 -0.01974 0.000001000.00000 129 D45 -0.15516 0.11749 0.000001000.00000 130 D46 -0.14925 0.08833 0.000001000.00000 131 D47 -0.15821 0.09269 0.000001000.00000 132 D48 0.01843 -0.04193 0.000001000.00000 133 D49 0.02434 -0.07109 0.000001000.00000 134 D50 0.01538 -0.06673 0.000001000.00000 135 D51 -0.00632 0.03780 0.000001000.00000 136 D52 -0.00040 0.00864 0.000001000.00000 137 D53 -0.00936 0.01300 0.000001000.00000 138 D54 -0.01833 0.01314 0.000001000.00000 139 D55 -0.01241 -0.01602 0.000001000.00000 140 D56 -0.02137 -0.01166 0.000001000.00000 141 D57 -0.04663 -0.00874 0.000001000.00000 142 D58 -0.03611 -0.00372 0.000001000.00000 143 D59 -0.05644 -0.00680 0.000001000.00000 144 D60 -0.02747 -0.00626 0.000001000.00000 145 D61 -0.01695 -0.00124 0.000001000.00000 146 D62 -0.03728 -0.00433 0.000001000.00000 147 D63 -0.02697 0.00738 0.000001000.00000 148 D64 -0.01645 0.01240 0.000001000.00000 149 D65 -0.03678 0.00931 0.000001000.00000 150 D66 -0.06024 -0.01238 0.000001000.00000 151 D67 -0.03748 0.01686 0.000001000.00000 152 D68 -0.02634 -0.00450 0.000001000.00000 153 D69 -0.00089 0.00295 0.000001000.00000 154 D70 0.00601 -0.02607 0.000001000.00000 155 D71 -0.00404 -0.02228 0.000001000.00000 156 D72 -0.00704 0.03161 0.000001000.00000 157 D73 -0.00014 0.00260 0.000001000.00000 158 D74 -0.01019 0.00638 0.000001000.00000 159 D75 0.00345 0.02462 0.000001000.00000 160 D76 0.01035 -0.00440 0.000001000.00000 161 D77 0.00030 -0.00061 0.000001000.00000 162 D78 0.01436 -0.02515 0.000001000.00000 163 D79 0.01840 -0.03092 0.000001000.00000 164 D80 -0.00339 -0.05413 0.000001000.00000 165 D81 0.00064 -0.05990 0.000001000.00000 166 D82 -0.18631 0.10948 0.000001000.00000 167 D83 -0.18228 0.10370 0.000001000.00000 168 D84 0.01361 0.00189 0.000001000.00000 169 D85 0.00294 -0.03567 0.000001000.00000 170 D86 -0.17769 0.12188 0.000001000.00000 171 D87 0.01086 0.05833 0.000001000.00000 172 D88 0.00018 0.02077 0.000001000.00000 173 D89 -0.18045 0.17833 0.000001000.00000 174 D90 0.19324 -0.11815 0.000001000.00000 175 D91 0.18257 -0.15571 0.000001000.00000 176 D92 0.00193 0.00184 0.000001000.00000 177 D93 0.11291 -0.11482 0.000001000.00000 178 D94 -0.09172 0.08125 0.000001000.00000 179 D95 0.00525 0.06603 0.000001000.00000 180 D96 0.00204 0.07068 0.000001000.00000 181 D97 -0.00514 -0.05300 0.000001000.00000 182 D98 0.00031 -0.06925 0.000001000.00000 183 D99 0.01309 -0.00294 0.000001000.00000 184 D100 0.00308 0.01897 0.000001000.00000 185 D101 0.19171 -0.13321 0.000001000.00000 186 D102 0.00624 0.01754 0.000001000.00000 187 D103 -0.00378 0.03946 0.000001000.00000 188 D104 0.18485 -0.11273 0.000001000.00000 189 D105 0.12613 -0.07958 0.000001000.00000 190 D106 -0.08006 0.09490 0.000001000.00000 RFO step: Lambda0=1.197142176D-07 Lambda=-1.88932343D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06174897 RMS(Int)= 0.00212033 Iteration 2 RMS(Cart)= 0.00280126 RMS(Int)= 0.00078476 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00078476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00045 0.00000 -0.01082 -0.01067 2.62268 R2 2.81709 0.00000 0.00000 -0.00550 -0.00561 2.81149 R3 2.08312 0.00000 0.00000 -0.00075 -0.00075 2.08237 R4 4.07997 0.00018 0.00000 0.05094 0.04943 4.12940 R5 4.53227 0.00007 0.00000 0.03407 0.03487 4.56714 R6 2.64082 -0.00005 0.00000 -0.00297 -0.00234 2.63849 R7 2.07987 -0.00003 0.00000 0.00011 0.00011 2.07998 R8 2.63022 0.00092 0.00000 0.02440 0.02485 2.65507 R9 2.07999 0.00003 0.00000 -0.00092 -0.00092 2.07907 R10 2.81629 -0.00002 0.00000 0.00461 0.00461 2.82090 R11 2.08321 0.00001 0.00000 0.00029 0.00029 2.08350 R12 4.09338 0.00004 0.00000 -0.06682 -0.06804 4.02535 R13 4.53907 -0.00001 0.00000 -0.06760 -0.06682 4.47225 R14 2.87809 0.00000 0.00000 -0.00058 -0.00072 2.87737 R15 2.12106 0.00000 0.00000 0.00077 0.00077 2.12183 R16 2.12815 -0.00001 0.00000 -0.00111 -0.00111 2.12704 R17 2.12107 0.00000 0.00000 -0.00055 -0.00055 2.12052 R18 2.12805 -0.00001 0.00000 0.00064 0.00064 2.12870 R19 2.81493 0.00006 0.00000 -0.00821 -0.00810 2.80683 R20 2.66098 0.00021 0.00000 0.00683 0.00648 2.66746 R21 2.06573 -0.00008 0.00000 -0.00372 -0.00301 2.06272 R22 2.66225 0.00002 0.00000 0.00305 0.00298 2.66523 R23 2.30652 0.00000 0.00000 0.00021 0.00021 2.30673 R24 2.66279 0.00009 0.00000 -0.00199 -0.00215 2.66064 R25 2.81351 0.00006 0.00000 0.00727 0.00724 2.82075 R26 2.30657 -0.00003 0.00000 -0.00045 -0.00045 2.30612 R27 2.06528 -0.00003 0.00000 0.00233 0.00296 2.06823 A1 2.09285 0.00008 0.00000 -0.00362 -0.00341 2.08943 A2 2.09539 -0.00013 0.00000 -0.01574 -0.01604 2.07935 A3 1.68701 0.00011 0.00000 0.01767 0.01804 1.70505 A4 2.15757 0.00008 0.00000 0.01833 0.01590 2.17347 A5 2.02794 0.00003 0.00000 0.02180 0.02208 2.05003 A6 1.65765 -0.00008 0.00000 -0.01975 -0.02085 1.63680 A7 1.45325 -0.00006 0.00000 -0.05704 -0.05681 1.39644 A8 1.70985 0.00002 0.00000 -0.00464 -0.00414 1.70571 A9 1.42032 0.00005 0.00000 0.04112 0.04270 1.46302 A10 2.06284 0.00015 0.00000 0.00652 0.00584 2.06869 A11 2.10744 -0.00010 0.00000 -0.00245 -0.00218 2.10526 A12 2.10020 -0.00005 0.00000 -0.00111 -0.00098 2.09922 A13 2.06406 -0.00018 0.00000 -0.00852 -0.00887 2.05519 A14 2.09941 0.00007 0.00000 0.00847 0.00855 2.10796 A15 2.10719 0.00010 0.00000 0.00047 0.00064 2.10783 A16 2.09412 -0.00012 0.00000 -0.00164 -0.00167 2.09245 A17 2.09281 0.00013 0.00000 0.01100 0.01083 2.10364 A18 1.68735 0.00000 0.00000 -0.00067 -0.00038 1.68696 A19 2.15757 0.00000 0.00000 0.00321 0.00139 2.15896 A20 2.03072 -0.00002 0.00000 -0.01778 -0.01767 2.01306 A21 1.65279 0.00003 0.00000 0.01605 0.01480 1.66759 A22 1.44428 0.00004 0.00000 0.04772 0.04773 1.49201 A23 1.71055 -0.00001 0.00000 0.00653 0.00714 1.71769 A24 1.42660 -0.00003 0.00000 -0.03646 -0.03522 1.39138 A25 1.98165 -0.00003 0.00000 0.00638 0.00574 1.98739 A26 1.92196 -0.00003 0.00000 -0.00965 -0.00944 1.91252 A27 1.87532 0.00005 0.00000 0.00337 0.00356 1.87888 A28 1.91885 0.00005 0.00000 0.00020 -0.00009 1.91875 A29 1.90405 -0.00003 0.00000 -0.00281 -0.00213 1.90192 A30 1.85730 0.00000 0.00000 0.00243 0.00233 1.85963 A31 1.98254 0.00008 0.00000 -0.00647 -0.00744 1.97510 A32 1.92059 0.00002 0.00000 0.01186 0.01221 1.93280 A33 1.87545 -0.00005 0.00000 -0.00388 -0.00364 1.87181 A34 1.91914 -0.00006 0.00000 -0.00239 -0.00255 1.91659 A35 1.90342 0.00000 0.00000 0.00319 0.00397 1.90739 A36 1.85798 0.00001 0.00000 -0.00217 -0.00233 1.85565 A37 1.74952 -0.00004 0.00000 -0.06216 -0.06079 1.68873 A38 1.87817 0.00000 0.00000 0.00334 0.00055 1.87872 A39 1.54873 -0.00003 0.00000 -0.00519 -0.00423 1.54450 A40 1.86667 0.00005 0.00000 0.00892 0.00860 1.87528 A41 2.10228 -0.00001 0.00000 0.02110 0.01934 2.12161 A42 2.20036 -0.00001 0.00000 0.00063 0.00102 2.20138 A43 1.90298 -0.00004 0.00000 -0.00305 -0.00307 1.89990 A44 2.35159 0.00003 0.00000 0.00455 0.00454 2.35613 A45 2.02859 0.00000 0.00000 -0.00155 -0.00154 2.02705 A46 1.88427 0.00005 0.00000 0.00090 0.00062 1.88489 A47 1.90235 0.00002 0.00000 0.00346 0.00318 1.90552 A48 2.02828 -0.00001 0.00000 0.00090 0.00096 2.02924 A49 2.35252 -0.00002 0.00000 -0.00452 -0.00450 2.34802 A50 1.87724 -0.00004 0.00000 -0.00347 -0.00604 1.87120 A51 1.74257 0.00008 0.00000 0.05028 0.05116 1.79373 A52 1.54607 -0.00002 0.00000 -0.00489 -0.00411 1.54197 A53 1.86848 -0.00008 0.00000 -0.01052 -0.01028 1.85820 A54 2.20269 0.00002 0.00000 -0.00488 -0.00445 2.19823 A55 2.10321 0.00005 0.00000 -0.00290 -0.00392 2.09929 A56 1.11974 0.00006 0.00000 0.01002 0.00893 1.12866 A57 1.12331 0.00003 0.00000 -0.00323 -0.00423 1.11908 D1 -0.58685 -0.00002 0.00000 -0.01731 -0.01747 -0.60432 D2 2.72478 -0.00002 0.00000 -0.03685 -0.03634 2.68844 D3 2.95429 0.00003 0.00000 -0.02915 -0.02990 2.92439 D4 -0.01727 0.00003 0.00000 -0.04869 -0.04877 -0.06604 D5 1.15267 -0.00003 0.00000 -0.03061 -0.03185 1.12082 D6 -1.81889 -0.00003 0.00000 -0.05015 -0.05072 -1.86961 D7 1.20579 0.00001 0.00000 -0.08714 -0.08848 1.11732 D8 -1.76576 0.00000 0.00000 -0.10669 -0.10735 -1.87311 D9 0.56067 0.00007 0.00000 0.05926 0.05957 0.62024 D10 2.72078 0.00006 0.00000 0.06052 0.06012 2.78090 D11 -1.54626 0.00006 0.00000 0.06199 0.06171 -1.48455 D12 -2.96555 -0.00002 0.00000 0.06258 0.06346 -2.90208 D13 -0.80544 -0.00003 0.00000 0.06384 0.06401 -0.74143 D14 1.21070 -0.00003 0.00000 0.06531 0.06560 1.27630 D15 -1.19555 -0.00003 0.00000 0.05117 0.05162 -1.14394 D16 0.96455 -0.00004 0.00000 0.05244 0.05216 1.01672 D17 2.98070 -0.00004 0.00000 0.05390 0.05375 3.03445 D18 -1.62305 0.00000 0.00000 0.07390 0.07546 -1.54759 D19 0.53706 -0.00001 0.00000 0.07517 0.07601 0.61307 D20 2.55321 -0.00002 0.00000 0.07663 0.07760 2.63080 D21 0.93707 -0.00005 0.00000 0.08852 0.08844 1.02551 D22 -1.01081 -0.00008 0.00000 0.10333 0.10317 -0.90764 D23 3.04439 -0.00006 0.00000 0.10392 0.10358 -3.13521 D24 3.04784 0.00003 0.00000 0.08413 0.08391 3.13174 D25 1.09995 0.00000 0.00000 0.09894 0.09864 1.19859 D26 -1.12803 0.00002 0.00000 0.09953 0.09905 -1.02898 D27 -1.18705 0.00005 0.00000 0.10166 0.10172 -1.08533 D28 -3.13493 0.00002 0.00000 0.11647 0.11645 -3.01848 D29 0.92028 0.00004 0.00000 0.11706 0.11686 1.03714 D30 -0.11601 -0.00008 0.00000 0.12302 0.12369 0.00768 D31 2.00687 -0.00001 0.00000 0.08313 0.08343 2.09030 D32 -2.21912 0.00003 0.00000 0.11022 0.10910 -2.11002 D33 0.00113 0.00000 0.00000 -0.01382 -0.01393 -0.01279 D34 -2.97234 0.00000 0.00000 -0.01663 -0.01606 -2.98840 D35 2.97342 0.00000 0.00000 0.00550 0.00475 2.97817 D36 -0.00005 0.00000 0.00000 0.00269 0.00262 0.00256 D37 0.58588 0.00000 0.00000 -0.00369 -0.00345 0.58242 D38 -2.95041 -0.00003 0.00000 -0.03189 -0.03129 -2.98170 D39 -1.14841 -0.00001 0.00000 -0.02177 -0.02024 -1.16865 D40 -1.19516 0.00003 0.00000 -0.07183 -0.07096 -1.26612 D41 -2.72461 -0.00001 0.00000 -0.00007 -0.00053 -2.72514 D42 0.02229 -0.00004 0.00000 -0.02827 -0.02837 -0.00608 D43 1.82429 -0.00002 0.00000 -0.01815 -0.01731 1.80697 D44 1.77753 0.00002 0.00000 -0.06821 -0.06803 1.70950 D45 -0.56099 0.00003 0.00000 0.04573 0.04548 -0.51551 D46 -2.72111 0.00001 0.00000 0.04822 0.04869 -2.67242 D47 1.54609 0.00000 0.00000 0.04852 0.04891 1.59500 D48 2.96173 0.00002 0.00000 0.06680 0.06588 3.02761 D49 0.80160 0.00001 0.00000 0.06929 0.06909 0.87070 D50 -1.21438 -0.00001 0.00000 0.06958 0.06931 -1.14507 D51 1.19296 0.00003 0.00000 0.05429 0.05362 1.24658 D52 -0.96717 0.00001 0.00000 0.05678 0.05683 -0.91034 D53 -2.98315 0.00000 0.00000 0.05708 0.05705 -2.92610 D54 1.61752 0.00003 0.00000 0.07844 0.07698 1.69450 D55 -0.54260 0.00001 0.00000 0.08093 0.08019 -0.46242 D56 -2.55858 0.00000 0.00000 0.08122 0.08040 -2.47818 D57 0.99801 -0.00009 0.00000 0.09816 0.09793 1.09594 D58 -0.94870 -0.00002 0.00000 0.09021 0.08997 -0.85872 D59 -3.05592 -0.00008 0.00000 0.09034 0.09039 -2.96553 D60 -1.11320 0.00003 0.00000 0.09696 0.09689 -1.01631 D61 -3.05991 0.00009 0.00000 0.08901 0.08893 -2.97098 D62 1.11605 0.00004 0.00000 0.08914 0.08935 1.20540 D63 3.11970 0.00004 0.00000 0.11084 0.11068 -3.05281 D64 1.17299 0.00010 0.00000 0.10289 0.10272 1.27571 D65 -0.93423 0.00005 0.00000 0.10302 0.10314 -0.83109 D66 0.10224 -0.00009 0.00000 0.10814 0.10843 0.21067 D67 -2.01589 0.00002 0.00000 0.07587 0.07558 -1.94031 D68 2.20650 0.00004 0.00000 0.09728 0.09810 2.30460 D69 0.00018 0.00004 0.00000 -0.06669 -0.06664 -0.06646 D70 -2.16072 0.00001 0.00000 -0.07571 -0.07526 -2.23598 D71 2.09130 0.00003 0.00000 -0.07358 -0.07329 2.01801 D72 2.16199 0.00002 0.00000 -0.07455 -0.07493 2.08707 D73 0.00110 -0.00002 0.00000 -0.08357 -0.08355 -0.08245 D74 -2.03007 0.00000 0.00000 -0.08144 -0.08158 -2.11165 D75 -2.09065 0.00003 0.00000 -0.07314 -0.07340 -2.16405 D76 2.03164 -0.00001 0.00000 -0.08215 -0.08202 1.94962 D77 0.00048 0.00001 0.00000 -0.08002 -0.08006 -0.07958 D78 -1.95211 -0.00002 0.00000 0.03841 0.04014 -1.91197 D79 1.19718 0.00004 0.00000 0.04769 0.04890 1.24608 D80 0.00469 -0.00002 0.00000 0.01990 0.01935 0.02404 D81 -3.12921 0.00003 0.00000 0.02918 0.02811 -3.10110 D82 2.67999 0.00004 0.00000 0.07729 0.07871 2.75870 D83 -0.45390 0.00010 0.00000 0.08657 0.08747 -0.36643 D84 0.00729 -0.00005 0.00000 -0.11423 -0.11391 -0.10662 D85 1.86668 -0.00001 0.00000 -0.06340 -0.06310 1.80358 D86 -1.76434 -0.00001 0.00000 -0.10263 -0.10157 -1.86591 D87 -1.85957 -0.00003 0.00000 -0.04927 -0.04928 -1.90884 D88 -0.00017 0.00002 0.00000 0.00156 0.00153 0.00136 D89 2.65200 0.00002 0.00000 -0.03767 -0.03694 2.61506 D90 1.78209 -0.00010 0.00000 -0.11810 -0.11859 1.66350 D91 -2.64170 -0.00005 0.00000 -0.06728 -0.06778 -2.70949 D92 0.01046 -0.00005 0.00000 -0.10650 -0.10625 -0.09579 D93 1.76532 -0.00006 0.00000 -0.07345 -0.07224 1.69308 D94 -1.93728 0.00003 0.00000 -0.00038 0.00231 -1.93496 D95 -0.00743 0.00002 0.00000 -0.03402 -0.03314 -0.04058 D96 3.12806 -0.00003 0.00000 -0.04133 -0.04001 3.08805 D97 0.00732 -0.00001 0.00000 0.03500 0.03424 0.04156 D98 -3.12676 0.00000 0.00000 0.05366 0.05266 -3.07410 D99 1.94917 -0.00004 0.00000 -0.00945 -0.01131 1.93785 D100 -0.00439 -0.00001 0.00000 -0.02254 -0.02203 -0.02642 D101 -2.69007 0.00000 0.00000 0.01448 0.01383 -2.67623 D102 -1.20192 -0.00004 0.00000 -0.03298 -0.03444 -1.23636 D103 3.12771 -0.00001 0.00000 -0.04607 -0.04516 3.08255 D104 0.44204 -0.00001 0.00000 -0.00905 -0.00929 0.43274 D105 1.93464 -0.00006 0.00000 -0.00940 -0.01185 1.92279 D106 -1.75573 -0.00009 0.00000 -0.05536 -0.05670 -1.81243 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.291118 0.001800 NO RMS Displacement 0.061773 0.001200 NO Predicted change in Energy=-6.437844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309402 1.352500 0.301072 2 6 0 0.911381 0.669954 1.442069 3 6 0 0.936867 -0.725959 1.426994 4 6 0 1.351991 -1.360020 0.243918 5 6 0 2.390815 -0.721518 -0.617177 6 6 0 2.400029 0.799447 -0.546358 7 1 0 1.101939 2.431822 0.221717 8 1 0 0.450864 1.207504 2.284955 9 1 0 0.497132 -1.305995 2.251995 10 1 0 1.248037 -2.451428 0.127239 11 1 0 2.254475 -1.054449 -1.680805 12 1 0 3.394209 -1.109357 -0.285955 13 1 0 2.354981 1.228703 -1.582161 14 1 0 3.375885 1.145315 -0.102525 15 6 0 -0.276324 0.649902 -1.028158 16 6 0 -1.416586 1.162019 -0.225859 17 8 0 -2.097910 0.068431 0.347757 18 6 0 -1.475480 -1.113590 -0.096908 19 6 0 -0.304821 -0.759342 -0.952569 20 1 0 0.171181 1.242590 -1.828114 21 8 0 -1.873274 2.267639 0.017200 22 8 0 -1.993598 -2.161493 0.253379 23 1 0 0.043165 -1.451432 -1.725721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387863 0.000000 3 C 2.393005 1.396227 0.000000 4 C 2.713456 2.398019 1.405002 0.000000 5 C 2.512804 2.892302 2.508509 1.492757 0.000000 6 C 1.487774 2.487304 2.891682 2.527096 1.522641 7 H 1.101942 2.151686 3.384010 3.800143 3.508347 8 H 2.166541 1.100678 2.170386 3.401476 3.988346 9 H 3.396097 2.175306 1.100198 2.183135 3.487090 10 H 3.808392 3.403695 2.182529 1.102539 2.202881 11 H 3.257975 3.811798 3.391520 2.147652 1.122825 12 H 3.278988 3.509480 3.019887 2.124677 1.125579 13 H 2.157575 3.397374 3.858337 3.322956 2.176199 14 H 2.115696 2.947120 3.433643 3.239270 2.172624 15 C 2.185183 2.740998 3.064735 2.882599 3.027099 16 C 2.782974 2.905777 3.440221 3.774439 4.265811 17 O 3.641536 3.258094 3.317481 3.735381 4.658730 18 C 3.741063 3.353593 2.879575 2.858580 3.920795 19 C 2.938912 3.042421 2.684254 2.130122 2.716683 20 H 2.416828 3.401456 3.880359 3.530043 3.201697 21 O 3.323776 3.512428 4.341203 4.859387 5.245946 22 O 4.822886 4.227171 3.467817 3.440264 4.696218 23 H 3.684193 3.910111 3.356281 2.366613 2.696869 6 7 8 9 10 6 C 0.000000 7 H 2.222527 0.000000 8 H 3.461515 2.485921 0.000000 9 H 3.985559 4.296405 2.514141 0.000000 10 H 3.514115 4.886349 4.321921 2.527936 0.000000 11 H 2.178322 4.135459 4.908838 4.314909 2.496696 12 H 2.167888 4.248786 4.543204 3.856542 2.564750 13 H 1.122131 2.504313 4.310533 4.957524 4.206036 14 H 1.126458 2.632692 3.776199 4.454201 4.185342 15 C 2.723483 2.576245 3.437505 3.896559 3.643744 16 C 3.847171 2.855817 3.129476 3.986623 4.503542 17 O 4.643843 3.980017 3.398009 3.499916 4.194482 18 C 4.345260 4.394834 3.843377 3.073363 3.042629 19 C 3.148181 3.679871 3.862784 3.348311 2.537815 20 H 2.609030 2.546054 4.122716 4.821703 4.316109 21 O 4.553493 2.986750 3.415877 4.835700 5.659000 22 O 5.358237 5.539124 4.631720 3.306066 3.257018 23 H 3.465856 4.471374 4.829252 4.006177 2.425936 11 12 13 14 15 11 H 0.000000 12 H 1.802114 0.000000 13 H 2.287491 2.868217 0.000000 14 H 2.930442 2.262195 1.799589 0.000000 15 C 3.120209 4.137472 2.750581 3.800114 0.000000 16 C 4.528387 5.320386 4.008581 4.794086 1.485310 17 O 4.931447 5.652623 4.989895 5.596862 2.355722 18 C 4.052751 4.873359 4.729138 5.351488 2.327038 19 C 2.677202 3.774879 3.379831 4.230589 1.411558 20 H 3.104546 4.277595 2.197651 3.641050 1.091544 21 O 5.563973 6.264374 4.638479 5.369135 2.502018 22 O 4.797159 5.516007 5.811435 6.316090 3.534871 23 H 2.247110 3.663255 3.542348 4.526023 2.237023 16 17 18 19 20 16 C 0.000000 17 O 1.410380 0.000000 18 C 2.280021 1.407949 0.000000 19 C 2.335757 2.364577 1.492679 0.000000 20 H 2.257148 3.355866 3.355615 2.236267 0.000000 21 O 1.220671 2.235228 3.406461 3.544448 2.938657 22 O 3.407103 2.234357 1.220347 2.504458 4.539456 23 H 3.348221 3.345668 2.252432 1.094461 2.699005 21 22 23 21 O 0.000000 22 O 4.437057 0.000000 23 H 4.532328 2.927358 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 -1.280775 -1.321566 0.381605 2 6 0 -0.838409 -0.592328 1.476451 3 6 0 -0.859056 0.801733 1.401519 4 6 0 -1.314994 1.386109 0.207929 5 6 0 -2.387254 0.716511 -0.585934 6 6 0 -2.399712 -0.799876 -0.448630 7 1 0 -1.080531 -2.404430 0.341808 8 1 0 -0.349257 -1.095296 2.324535 9 1 0 -0.387028 1.414620 2.183820 10 1 0 -1.211202 2.470843 0.040087 11 1 0 -2.288868 1.002224 -1.667333 12 1 0 -3.376279 1.123818 -0.235421 13 1 0 -2.394468 -1.273915 -1.465703 14 1 0 -3.359898 -1.120836 0.045267 15 6 0 0.257653 -0.685962 -1.034117 16 6 0 1.424687 -1.168985 -0.252539 17 8 0 2.130865 -0.055263 0.247569 18 6 0 1.497049 1.109722 -0.225091 19 6 0 0.294338 0.725059 -1.021088 20 1 0 -0.221267 -1.310359 -1.790577 21 8 0 1.885750 -2.265487 0.021579 22 8 0 2.031739 2.169000 0.060013 23 1 0 -0.079197 1.384832 -1.810402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557909 0.8598559 0.6529306 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7712723277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.014094 0.000589 0.007093 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508147273748E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855427 0.003145579 -0.005294143 2 6 -0.001678755 -0.004965972 0.006349713 3 6 0.003901309 -0.004048093 -0.008872951 4 6 -0.002987151 0.005236665 0.007013138 5 6 -0.000072391 -0.000764078 0.000672364 6 6 0.001049031 -0.000368300 -0.000586045 7 1 0.001289170 0.000681560 -0.001488987 8 1 -0.000896706 -0.000144809 0.000038817 9 1 0.000240672 0.000098064 -0.000397790 10 1 -0.000886213 0.000316204 0.001511217 11 1 0.000350089 0.000144411 -0.000093212 12 1 0.000024321 -0.000143453 0.000085348 13 1 -0.000368501 0.000393282 0.000167452 14 1 0.000220045 -0.000254311 -0.000100184 15 6 0.002891082 -0.000333233 0.002947215 16 6 -0.000484701 -0.001267107 -0.001019071 17 8 -0.000467447 -0.000369477 -0.000720776 18 6 0.000034788 -0.000103618 -0.001139321 19 6 0.000056633 0.002031523 0.000388117 20 1 -0.001401551 0.000299535 -0.000728645 21 8 0.000364766 0.000237872 0.000482510 22 8 0.000464419 -0.000277714 0.000937648 23 1 -0.000787483 0.000455469 -0.000152416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008872951 RMS 0.002238195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009270564 RMS 0.000950634 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 15 16 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 --- -0.05178 0.00105 0.00243 0.00850 0.00940 Eigenvalues --- 0.01216 0.01258 0.01586 0.01610 0.01644 Eigenvalues --- 0.02077 0.02163 0.02251 0.02915 0.03111 Eigenvalues --- 0.03304 0.03326 0.03470 0.03487 0.03499 Eigenvalues --- 0.03647 0.03813 0.04521 0.04606 0.05236 Eigenvalues --- 0.05874 0.06433 0.06887 0.07094 0.07114 Eigenvalues --- 0.08892 0.09649 0.10390 0.10527 0.10610 Eigenvalues --- 0.13279 0.14587 0.16441 0.17025 0.22706 Eigenvalues --- 0.25009 0.25764 0.30245 0.30621 0.32147 Eigenvalues --- 0.32235 0.33808 0.34090 0.34796 0.34911 Eigenvalues --- 0.35920 0.36440 0.37650 0.38147 0.39880 Eigenvalues --- 0.40993 0.41506 0.46391 0.52020 0.57023 Eigenvalues --- 0.68372 1.18466 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45641 0.44414 0.22690 0.20611 0.18072 D91 D101 D86 D37 A57 1 -0.15200 -0.13345 0.12798 -0.12755 0.12672 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05363 -0.11206 -0.00089 -0.05178 2 R2 0.01824 -0.01529 0.00061 0.00105 3 R3 0.00610 -0.00667 0.00089 0.00243 4 R4 -0.22639 0.45641 0.00117 0.00850 5 R5 0.11834 0.22690 0.00004 0.00940 6 R6 -0.03140 0.06607 0.00062 0.01216 7 R7 -0.00238 0.00388 0.00017 0.01258 8 R8 0.05174 -0.10016 0.00043 0.01586 9 R9 -0.00233 0.00340 0.00016 0.01610 10 R10 0.01936 -0.01372 -0.00027 0.01644 11 R11 0.00604 -0.00778 0.00020 0.02077 12 R12 -0.22149 0.44414 -0.00007 0.02163 13 R13 0.10750 0.20611 0.00023 0.02251 14 R14 0.00085 0.00652 -0.00059 0.02915 15 R15 -0.00199 -0.00086 0.00005 0.03111 16 R16 -0.00226 0.00319 -0.00026 0.03304 17 R17 -0.00188 -0.00111 0.00004 0.03326 18 R18 -0.00238 0.00355 0.00092 0.03470 19 R19 0.00525 -0.00674 0.00121 0.03487 20 R20 0.06303 -0.09019 0.00058 0.03499 21 R21 0.01743 -0.01593 -0.00040 0.03647 22 R22 -0.00211 0.00601 -0.00047 0.03813 23 R23 0.00074 -0.00159 -0.00033 0.04521 24 R24 -0.00163 0.00330 0.00016 0.04606 25 R25 0.00495 -0.00391 -0.00060 0.05236 26 R26 0.00077 -0.00137 -0.00024 0.05874 27 R27 0.01378 -0.02093 -0.00027 0.06433 28 A1 -0.04507 0.02116 0.00002 0.06887 29 A2 -0.00896 0.01732 0.00046 0.07094 30 A3 0.13435 -0.04007 -0.00004 0.07114 31 A4 0.12770 -0.07039 0.00033 0.08892 32 A5 -0.00592 0.01617 -0.00024 0.09649 33 A6 0.02000 -0.05755 -0.00112 0.10390 34 A7 0.02421 -0.04437 0.00075 0.10527 35 A8 0.00102 -0.04637 0.00016 0.10610 36 A9 0.00101 -0.02124 0.00015 0.13279 37 A10 -0.02241 0.02535 -0.00050 0.14587 38 A11 -0.00380 0.00914 -0.00087 0.16441 39 A12 0.02748 -0.03510 0.00017 0.17025 40 A13 -0.02149 0.02665 -0.00097 0.22706 41 A14 0.02730 -0.03503 0.00006 0.25009 42 A15 -0.00432 0.01032 -0.00003 0.25764 43 A16 -0.04204 0.01584 0.00079 0.30245 44 A17 -0.01638 0.03466 0.00138 0.30621 45 A18 0.13203 -0.03886 -0.00007 0.32147 46 A19 0.13111 -0.06803 -0.00011 0.32235 47 A20 -0.00547 0.00793 -0.00018 0.33808 48 A21 0.00420 -0.05926 0.00065 0.34090 49 A22 -0.01374 -0.04443 0.00141 0.34796 50 A23 0.01647 -0.04648 -0.00056 0.34911 51 A24 0.03518 -0.02581 0.00097 0.35920 52 A25 -0.01875 0.01677 -0.00208 0.36440 53 A26 0.00400 0.00724 -0.00098 0.37650 54 A27 0.00324 -0.01459 0.00006 0.38147 55 A28 0.00413 0.00869 -0.00033 0.39880 56 A29 0.00480 -0.02023 -0.00013 0.40993 57 A30 0.00402 0.00034 0.00160 0.41506 58 A31 -0.01978 0.01905 -0.01190 0.46391 59 A32 0.00285 0.00864 -0.00060 0.52020 60 A33 0.00463 -0.01949 -0.00047 0.57023 61 A34 0.00545 0.00544 -0.00170 0.68372 62 A35 0.00442 -0.01789 0.00004 1.18466 63 A36 0.00390 0.00211 0.00015 1.19302 64 A37 0.01215 -0.04945 0.000001000.00000 65 A38 -0.01917 -0.01300 0.000001000.00000 66 A39 0.16782 -0.09308 0.000001000.00000 67 A40 -0.01033 0.01979 0.000001000.00000 68 A41 -0.01270 0.02408 0.000001000.00000 69 A42 -0.05332 0.02654 0.000001000.00000 70 A43 0.00653 -0.01437 0.000001000.00000 71 A44 -0.00451 0.01165 0.000001000.00000 72 A45 -0.00208 0.00280 0.000001000.00000 73 A46 0.00786 -0.00497 0.000001000.00000 74 A47 0.00700 -0.01240 0.000001000.00000 75 A48 -0.00273 0.00433 0.000001000.00000 76 A49 -0.00441 0.00859 0.000001000.00000 77 A50 0.01816 -0.01098 0.000001000.00000 78 A51 -0.01842 -0.03752 0.000001000.00000 79 A52 0.16008 -0.09598 0.000001000.00000 80 A53 -0.01075 0.01478 0.000001000.00000 81 A54 -0.06928 0.03747 0.000001000.00000 82 A55 -0.01278 0.02776 0.000001000.00000 83 A56 -0.16122 0.12336 0.000001000.00000 84 A57 -0.15343 0.12672 0.000001000.00000 85 D1 -0.15818 0.10951 0.000001000.00000 86 D2 -0.17017 0.11713 0.000001000.00000 87 D3 0.01560 -0.05133 0.000001000.00000 88 D4 0.00362 -0.04371 0.000001000.00000 89 D5 -0.06445 0.02277 0.000001000.00000 90 D6 -0.07643 0.03039 0.000001000.00000 91 D7 -0.07267 0.01630 0.000001000.00000 92 D8 -0.08466 0.02392 0.000001000.00000 93 D9 0.15065 -0.11715 0.000001000.00000 94 D10 0.14534 -0.08921 0.000001000.00000 95 D11 0.15412 -0.09323 0.000001000.00000 96 D12 -0.02073 0.04126 0.000001000.00000 97 D13 -0.02604 0.06921 0.000001000.00000 98 D14 -0.01727 0.06518 0.000001000.00000 99 D15 -0.00972 -0.04004 0.000001000.00000 100 D16 -0.01503 -0.01210 0.000001000.00000 101 D17 -0.00626 -0.01612 0.000001000.00000 102 D18 -0.00399 -0.01357 0.000001000.00000 103 D19 -0.00930 0.01438 0.000001000.00000 104 D20 -0.00053 0.01036 0.000001000.00000 105 D21 0.00619 0.00176 0.000001000.00000 106 D22 0.01739 0.00268 0.000001000.00000 107 D23 0.01454 0.01250 0.000001000.00000 108 D24 -0.01481 0.00579 0.000001000.00000 109 D25 -0.00362 0.00670 0.000001000.00000 110 D26 -0.00647 0.01653 0.000001000.00000 111 D27 -0.01690 0.00446 0.000001000.00000 112 D28 -0.00571 0.00538 0.000001000.00000 113 D29 -0.00856 0.01520 0.000001000.00000 114 D30 0.01802 0.01471 0.000001000.00000 115 D31 0.00296 -0.00292 0.000001000.00000 116 D32 -0.00887 0.02937 0.000001000.00000 117 D33 -0.00063 0.01284 0.000001000.00000 118 D34 -0.01007 -0.00137 0.000001000.00000 119 D35 0.00854 0.00918 0.000001000.00000 120 D36 -0.00090 -0.00503 0.000001000.00000 121 D37 0.16172 -0.12755 0.000001000.00000 122 D38 -0.01305 0.03294 0.000001000.00000 123 D39 0.08623 -0.03793 0.000001000.00000 124 D40 0.11421 -0.02368 0.000001000.00000 125 D41 0.17432 -0.11786 0.000001000.00000 126 D42 -0.00046 0.04263 0.000001000.00000 127 D43 0.09882 -0.02824 0.000001000.00000 128 D44 0.12681 -0.01400 0.000001000.00000 129 D45 -0.15622 0.11494 0.000001000.00000 130 D46 -0.15118 0.08593 0.000001000.00000 131 D47 -0.15979 0.08971 0.000001000.00000 132 D48 0.01183 -0.04370 0.000001000.00000 133 D49 0.01687 -0.07271 0.000001000.00000 134 D50 0.00825 -0.06893 0.000001000.00000 135 D51 -0.00772 0.03690 0.000001000.00000 136 D52 -0.00268 0.00789 0.000001000.00000 137 D53 -0.01129 0.01168 0.000001000.00000 138 D54 -0.02182 0.00935 0.000001000.00000 139 D55 -0.01678 -0.01966 0.000001000.00000 140 D56 -0.02540 -0.01588 0.000001000.00000 141 D57 -0.05281 -0.00983 0.000001000.00000 142 D58 -0.03975 -0.00621 0.000001000.00000 143 D59 -0.06420 -0.00735 0.000001000.00000 144 D60 -0.03484 -0.00739 0.000001000.00000 145 D61 -0.02178 -0.00376 0.000001000.00000 146 D62 -0.04622 -0.00491 0.000001000.00000 147 D63 -0.03313 0.00568 0.000001000.00000 148 D64 -0.02008 0.00930 0.000001000.00000 149 D65 -0.04452 0.00816 0.000001000.00000 150 D66 -0.06176 -0.01757 0.000001000.00000 151 D67 -0.04391 0.01907 0.000001000.00000 152 D68 -0.03527 -0.00456 0.000001000.00000 153 D69 0.00368 0.00592 0.000001000.00000 154 D70 0.01019 -0.02342 0.000001000.00000 155 D71 -0.00014 -0.01878 0.000001000.00000 156 D72 -0.00151 0.03427 0.000001000.00000 157 D73 0.00500 0.00493 0.000001000.00000 158 D74 -0.00533 0.00957 0.000001000.00000 159 D75 0.00842 0.02793 0.000001000.00000 160 D76 0.01493 -0.00141 0.000001000.00000 161 D77 0.00460 0.00323 0.000001000.00000 162 D78 0.01407 -0.02737 0.000001000.00000 163 D79 0.01797 -0.03324 0.000001000.00000 164 D80 -0.00449 -0.05536 0.000001000.00000 165 D81 -0.00058 -0.06123 0.000001000.00000 166 D82 -0.19007 0.10985 0.000001000.00000 167 D83 -0.18616 0.10399 0.000001000.00000 168 D84 0.01994 0.00993 0.000001000.00000 169 D85 0.00217 -0.03068 0.000001000.00000 170 D86 -0.17378 0.12798 0.000001000.00000 171 D87 0.01806 0.06266 0.000001000.00000 172 D88 0.00030 0.02205 0.000001000.00000 173 D89 -0.17565 0.18072 0.000001000.00000 174 D90 0.20164 -0.11139 0.000001000.00000 175 D91 0.18387 -0.15200 0.000001000.00000 176 D92 0.00792 0.00667 0.000001000.00000 177 D93 0.11697 -0.11420 0.000001000.00000 178 D94 -0.09188 0.08157 0.000001000.00000 179 D95 0.00664 0.06691 0.000001000.00000 180 D96 0.00352 0.07167 0.000001000.00000 181 D97 -0.00644 -0.05329 0.000001000.00000 182 D98 -0.00209 -0.07010 0.000001000.00000 183 D99 0.01249 -0.00405 0.000001000.00000 184 D100 0.00399 0.01819 0.000001000.00000 185 D101 0.18855 -0.13345 0.000001000.00000 186 D102 0.00711 0.01689 0.000001000.00000 187 D103 -0.00138 0.03914 0.000001000.00000 188 D104 0.18317 -0.11250 0.000001000.00000 189 D105 0.12849 -0.07811 0.000001000.00000 190 D106 -0.07224 0.09753 0.000001000.00000 RFO step: Lambda0=1.526454696D-05 Lambda=-1.08448793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03228943 RMS(Int)= 0.00061403 Iteration 2 RMS(Cart)= 0.00080447 RMS(Int)= 0.00022745 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00022745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62268 0.00603 0.00000 0.01018 0.01021 2.63289 R2 2.81149 0.00025 0.00000 0.00497 0.00494 2.81643 R3 2.08237 0.00053 0.00000 0.00057 0.00057 2.08294 R4 4.12940 -0.00102 0.00000 -0.02779 -0.02824 4.10115 R5 4.56714 -0.00049 0.00000 -0.01816 -0.01792 4.54922 R6 2.63849 -0.00100 0.00000 0.00107 0.00125 2.63974 R7 2.07998 0.00033 0.00000 -0.00014 -0.00014 2.07984 R8 2.65507 -0.00927 0.00000 -0.02237 -0.02222 2.63285 R9 2.07907 -0.00045 0.00000 0.00085 0.00085 2.07992 R10 2.82090 0.00022 0.00000 -0.00385 -0.00384 2.81706 R11 2.08350 -0.00039 0.00000 -0.00021 -0.00021 2.08329 R12 4.02535 -0.00006 0.00000 0.04737 0.04704 4.07239 R13 4.47225 0.00028 0.00000 0.04561 0.04583 4.51808 R14 2.87737 -0.00015 0.00000 0.00060 0.00056 2.87794 R15 2.12183 0.00000 0.00000 -0.00039 -0.00039 2.12144 R16 2.12704 0.00010 0.00000 0.00076 0.00076 2.12779 R17 2.12052 0.00001 0.00000 0.00018 0.00018 2.12070 R18 2.12870 0.00007 0.00000 -0.00032 -0.00032 2.12837 R19 2.80683 -0.00028 0.00000 0.00493 0.00500 2.81183 R20 2.66746 -0.00122 0.00000 -0.00568 -0.00575 2.66171 R21 2.06272 0.00050 0.00000 0.00170 0.00191 2.06463 R22 2.66523 -0.00004 0.00000 -0.00158 -0.00162 2.66361 R23 2.30673 0.00018 0.00000 -0.00005 -0.00005 2.30668 R24 2.66064 -0.00062 0.00000 0.00145 0.00136 2.66200 R25 2.82075 -0.00053 0.00000 -0.00461 -0.00463 2.81612 R26 2.30612 0.00031 0.00000 0.00033 0.00033 2.30645 R27 2.06823 -0.00057 0.00000 -0.00254 -0.00238 2.06585 A1 2.08943 -0.00098 0.00000 -0.00037 -0.00030 2.08913 A2 2.07935 0.00143 0.00000 0.01586 0.01578 2.09512 A3 1.70505 -0.00088 0.00000 -0.01135 -0.01120 1.69385 A4 2.17347 -0.00070 0.00000 -0.00869 -0.00934 2.16413 A5 2.05003 -0.00044 0.00000 -0.01747 -0.01740 2.03263 A6 1.63680 0.00081 0.00000 0.01434 0.01402 1.65082 A7 1.39644 0.00081 0.00000 0.03348 0.03356 1.43001 A8 1.70571 0.00000 0.00000 0.00182 0.00201 1.70772 A9 1.46302 -0.00036 0.00000 -0.02661 -0.02606 1.43696 A10 2.06869 -0.00191 0.00000 -0.00560 -0.00579 2.06290 A11 2.10526 0.00120 0.00000 0.00215 0.00220 2.10745 A12 2.09922 0.00067 0.00000 0.00128 0.00128 2.10050 A13 2.05519 0.00236 0.00000 0.00850 0.00847 2.06366 A14 2.10796 -0.00102 0.00000 -0.00778 -0.00779 2.10016 A15 2.10783 -0.00134 0.00000 -0.00134 -0.00133 2.10650 A16 2.09245 0.00099 0.00000 0.00415 0.00413 2.09659 A17 2.10364 -0.00119 0.00000 -0.01009 -0.01018 2.09346 A18 1.68696 0.00040 0.00000 -0.00143 -0.00137 1.68560 A19 2.15896 0.00016 0.00000 -0.00279 -0.00327 2.15568 A20 2.01306 0.00009 0.00000 0.01275 0.01275 2.02580 A21 1.66759 -0.00013 0.00000 -0.01033 -0.01066 1.65693 A22 1.49201 -0.00023 0.00000 -0.02772 -0.02769 1.46433 A23 1.71769 0.00002 0.00000 -0.00492 -0.00472 1.71297 A24 1.39138 0.00029 0.00000 0.01914 0.01953 1.41091 A25 1.98739 0.00040 0.00000 -0.00420 -0.00429 1.98310 A26 1.91252 0.00025 0.00000 0.00698 0.00701 1.91953 A27 1.87888 -0.00035 0.00000 -0.00195 -0.00193 1.87696 A28 1.91875 -0.00048 0.00000 -0.00030 -0.00042 1.91833 A29 1.90192 0.00016 0.00000 0.00157 0.00174 1.90367 A30 1.85963 0.00001 0.00000 -0.00207 -0.00208 1.85754 A31 1.97510 -0.00099 0.00000 0.00545 0.00528 1.98038 A32 1.93280 -0.00025 0.00000 -0.00935 -0.00929 1.92351 A33 1.87181 0.00069 0.00000 0.00217 0.00222 1.87403 A34 1.91659 0.00082 0.00000 0.00355 0.00346 1.92005 A35 1.90739 -0.00009 0.00000 -0.00423 -0.00403 1.90336 A36 1.85565 -0.00013 0.00000 0.00218 0.00216 1.85781 A37 1.68873 0.00053 0.00000 0.03484 0.03524 1.72397 A38 1.87872 -0.00012 0.00000 0.00241 0.00162 1.88034 A39 1.54450 0.00011 0.00000 0.00317 0.00346 1.54796 A40 1.87528 -0.00051 0.00000 -0.00545 -0.00565 1.86963 A41 2.12161 -0.00010 0.00000 -0.01074 -0.01136 2.11026 A42 2.20138 0.00039 0.00000 -0.00082 -0.00075 2.20063 A43 1.89990 0.00034 0.00000 0.00211 0.00212 1.90202 A44 2.35613 -0.00027 0.00000 -0.00297 -0.00298 2.35315 A45 2.02705 -0.00007 0.00000 0.00093 0.00093 2.02797 A46 1.88489 -0.00036 0.00000 -0.00031 -0.00051 1.88438 A47 1.90552 -0.00011 0.00000 -0.00225 -0.00242 1.90311 A48 2.02924 0.00003 0.00000 -0.00049 -0.00047 2.02877 A49 2.34802 0.00008 0.00000 0.00321 0.00322 2.35124 A50 1.87120 0.00019 0.00000 0.00335 0.00263 1.87383 A51 1.79373 -0.00064 0.00000 -0.03014 -0.02990 1.76383 A52 1.54197 0.00031 0.00000 0.00253 0.00274 1.54470 A53 1.85820 0.00064 0.00000 0.00727 0.00733 1.86554 A54 2.19823 -0.00023 0.00000 0.00397 0.00408 2.20231 A55 2.09929 -0.00041 0.00000 0.00012 -0.00021 2.09908 A56 1.12866 -0.00029 0.00000 -0.00564 -0.00597 1.12270 A57 1.11908 -0.00014 0.00000 0.00338 0.00310 1.12218 D1 -0.60432 -0.00002 0.00000 0.01211 0.01205 -0.59227 D2 2.68844 0.00024 0.00000 0.02825 0.02836 2.71681 D3 2.92439 0.00004 0.00000 0.02163 0.02143 2.94582 D4 -0.06604 0.00030 0.00000 0.03777 0.03774 -0.02829 D5 1.12082 0.00018 0.00000 0.02205 0.02171 1.14253 D6 -1.86961 0.00044 0.00000 0.03819 0.03803 -1.83158 D7 1.11732 -0.00014 0.00000 0.05251 0.05216 1.16948 D8 -1.87311 0.00013 0.00000 0.06865 0.06848 -1.80463 D9 0.62024 -0.00059 0.00000 -0.02680 -0.02669 0.59356 D10 2.78090 -0.00044 0.00000 -0.02527 -0.02537 2.75553 D11 -1.48455 -0.00033 0.00000 -0.02634 -0.02642 -1.51097 D12 -2.90208 -0.00024 0.00000 -0.02897 -0.02865 -2.93074 D13 -0.74143 -0.00009 0.00000 -0.02744 -0.02734 -0.76877 D14 1.27630 0.00002 0.00000 -0.02851 -0.02839 1.24792 D15 -1.14394 0.00013 0.00000 -0.02203 -0.02191 -1.16585 D16 1.01672 0.00028 0.00000 -0.02050 -0.02060 0.99612 D17 3.03445 0.00039 0.00000 -0.02157 -0.02165 3.01280 D18 -1.54759 -0.00006 0.00000 -0.03571 -0.03528 -1.58286 D19 0.61307 0.00009 0.00000 -0.03418 -0.03396 0.57911 D20 2.63080 0.00019 0.00000 -0.03526 -0.03501 2.59579 D21 1.02551 0.00064 0.00000 -0.04660 -0.04658 0.97894 D22 -0.90764 0.00101 0.00000 -0.05473 -0.05477 -0.96241 D23 -3.13521 0.00058 0.00000 -0.05558 -0.05564 3.09233 D24 3.13174 -0.00034 0.00000 -0.04595 -0.04598 3.08576 D25 1.19859 0.00003 0.00000 -0.05408 -0.05417 1.14442 D26 -1.02898 -0.00041 0.00000 -0.05492 -0.05505 -1.08402 D27 -1.08533 -0.00063 0.00000 -0.06077 -0.06072 -1.14605 D28 -3.01848 -0.00026 0.00000 -0.06891 -0.06891 -3.08739 D29 1.03714 -0.00069 0.00000 -0.06975 -0.06979 0.96735 D30 0.00768 0.00069 0.00000 -0.06689 -0.06665 -0.05897 D31 2.09030 -0.00008 0.00000 -0.04584 -0.04566 2.04464 D32 -2.11002 -0.00062 0.00000 -0.06447 -0.06483 -2.17485 D33 -0.01279 -0.00008 0.00000 0.00399 0.00393 -0.00886 D34 -2.98840 0.00007 0.00000 0.00826 0.00838 -2.98002 D35 2.97817 -0.00029 0.00000 -0.01202 -0.01223 2.96594 D36 0.00256 -0.00015 0.00000 -0.00775 -0.00778 -0.00522 D37 0.58242 0.00046 0.00000 0.00073 0.00081 0.58323 D38 -2.98170 0.00020 0.00000 0.02225 0.02237 -2.95933 D39 -1.16865 0.00015 0.00000 0.01280 0.01326 -1.15538 D40 -1.26612 -0.00018 0.00000 0.03921 0.03941 -1.22672 D41 -2.72514 0.00034 0.00000 -0.00419 -0.00430 -2.72944 D42 -0.00608 0.00008 0.00000 0.01733 0.01726 0.01118 D43 1.80697 0.00004 0.00000 0.00789 0.00815 1.81513 D44 1.70950 -0.00030 0.00000 0.03430 0.03430 1.74379 D45 -0.51551 -0.00062 0.00000 -0.01522 -0.01527 -0.53078 D46 -2.67242 -0.00047 0.00000 -0.01715 -0.01700 -2.68942 D47 1.59500 -0.00041 0.00000 -0.01728 -0.01714 1.57786 D48 3.02761 -0.00006 0.00000 -0.03045 -0.03077 2.99684 D49 0.87070 0.00009 0.00000 -0.03239 -0.03250 0.83820 D50 -1.14507 0.00015 0.00000 -0.03252 -0.03264 -1.17770 D51 1.24658 -0.00003 0.00000 -0.02226 -0.02249 1.22409 D52 -0.91034 0.00012 0.00000 -0.02420 -0.02421 -0.93455 D53 -2.92610 0.00018 0.00000 -0.02433 -0.02435 -2.95045 D54 1.69450 -0.00025 0.00000 -0.03543 -0.03582 1.65868 D55 -0.46242 -0.00010 0.00000 -0.03736 -0.03755 -0.49996 D56 -2.47818 -0.00004 0.00000 -0.03749 -0.03769 -2.51587 D57 1.09594 0.00075 0.00000 -0.05152 -0.05159 1.04436 D58 -0.85872 0.00024 0.00000 -0.04800 -0.04805 -0.90678 D59 -2.96553 0.00065 0.00000 -0.04569 -0.04568 -3.01121 D60 -1.01631 -0.00031 0.00000 -0.05350 -0.05353 -1.06985 D61 -2.97098 -0.00082 0.00000 -0.04997 -0.05000 -3.02098 D62 1.20540 -0.00041 0.00000 -0.04767 -0.04763 1.15777 D63 -3.05281 -0.00038 0.00000 -0.06348 -0.06354 -3.11634 D64 1.27571 -0.00089 0.00000 -0.05996 -0.06001 1.21571 D65 -0.83109 -0.00047 0.00000 -0.05765 -0.05763 -0.88872 D66 0.21067 0.00080 0.00000 -0.05529 -0.05513 0.15554 D67 -1.94031 -0.00032 0.00000 -0.03884 -0.03900 -1.97931 D68 2.30460 -0.00042 0.00000 -0.05530 -0.05506 2.24954 D69 -0.06646 -0.00034 0.00000 0.02457 0.02459 -0.04187 D70 -2.23598 0.00008 0.00000 0.03013 0.03025 -2.20573 D71 2.01801 -0.00017 0.00000 0.02791 0.02801 2.04602 D72 2.08707 -0.00009 0.00000 0.03045 0.03035 2.11742 D73 -0.08245 0.00033 0.00000 0.03601 0.03601 -0.04644 D74 -2.11165 0.00008 0.00000 0.03379 0.03377 -2.07788 D75 -2.16405 -0.00027 0.00000 0.02869 0.02861 -2.13544 D76 1.94962 0.00016 0.00000 0.03425 0.03427 1.98389 D77 -0.07958 -0.00009 0.00000 0.03204 0.03203 -0.04755 D78 -1.91197 0.00009 0.00000 -0.02581 -0.02533 -1.93730 D79 1.24608 -0.00011 0.00000 -0.03172 -0.03138 1.21469 D80 0.02404 0.00004 0.00000 -0.01126 -0.01145 0.01259 D81 -3.10110 -0.00015 0.00000 -0.01717 -0.01750 -3.11860 D82 2.75870 -0.00036 0.00000 -0.04960 -0.04916 2.70955 D83 -0.36643 -0.00055 0.00000 -0.05552 -0.05521 -0.42164 D84 -0.10662 0.00056 0.00000 0.06021 0.06031 -0.04631 D85 1.80358 0.00019 0.00000 0.03074 0.03082 1.83439 D86 -1.86591 0.00010 0.00000 0.05240 0.05271 -1.81319 D87 -1.90884 0.00021 0.00000 0.02234 0.02235 -1.88649 D88 0.00136 -0.00015 0.00000 -0.00713 -0.00714 -0.00579 D89 2.61506 -0.00025 0.00000 0.01453 0.01476 2.62981 D90 1.66350 0.00079 0.00000 0.06598 0.06585 1.72935 D91 -2.70949 0.00043 0.00000 0.03651 0.03635 -2.67313 D92 -0.09579 0.00033 0.00000 0.05817 0.05825 -0.03753 D93 1.69308 0.00069 0.00000 0.04235 0.04266 1.73574 D94 -1.93496 -0.00003 0.00000 -0.00529 -0.00452 -1.93949 D95 -0.04058 0.00011 0.00000 0.02599 0.02625 -0.01432 D96 3.08805 0.00025 0.00000 0.03060 0.03099 3.11905 D97 0.04156 -0.00022 0.00000 -0.03066 -0.03085 0.01071 D98 -3.07410 -0.00036 0.00000 -0.04583 -0.04606 -3.12017 D99 1.93785 0.00040 0.00000 0.01735 0.01680 1.95466 D100 -0.02642 0.00022 0.00000 0.02345 0.02361 -0.00282 D101 -2.67623 0.00027 0.00000 0.00204 0.00190 -2.67434 D102 -1.23636 0.00058 0.00000 0.03633 0.03590 -1.20046 D103 3.08255 0.00040 0.00000 0.04243 0.04270 3.12525 D104 0.43274 0.00045 0.00000 0.02102 0.02099 0.45373 D105 1.92279 0.00042 0.00000 0.00708 0.00640 1.92918 D106 -1.81243 0.00060 0.00000 0.03355 0.03317 -1.77926 Item Value Threshold Converged? Maximum Force 0.009271 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.154013 0.001800 NO RMS Displacement 0.032287 0.001200 NO Predicted change in Energy=-6.253220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324261 1.356669 0.284221 2 6 0 0.914949 0.685531 1.434534 3 6 0 0.932476 -0.711218 1.425251 4 6 0 1.347896 -1.357560 0.263011 5 6 0 2.397819 -0.744469 -0.599562 6 6 0 2.405225 0.778014 -0.563090 7 1 0 1.151112 2.440862 0.186806 8 1 0 0.441206 1.230236 2.265314 9 1 0 0.476896 -1.278294 2.251264 10 1 0 1.211600 -2.446698 0.160282 11 1 0 2.281383 -1.101015 -1.657666 12 1 0 3.395394 -1.125896 -0.242928 13 1 0 2.341411 1.187446 -1.606011 14 1 0 3.388237 1.130938 -0.141602 15 6 0 -0.286255 0.682485 -1.004827 16 6 0 -1.440114 1.150232 -0.190067 17 8 0 -2.117969 0.029408 0.330530 18 6 0 -1.460996 -1.128375 -0.130211 19 6 0 -0.300137 -0.725613 -0.973401 20 1 0 0.125925 1.304325 -1.803016 21 8 0 -1.903256 2.242058 0.098700 22 8 0 -1.942092 -2.195490 0.215454 23 1 0 0.069387 -1.392329 -1.757000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.394076 1.396890 0.000000 4 C 2.714415 2.394604 1.393246 0.000000 5 C 2.519598 2.895056 2.499641 1.490722 0.000000 6 C 1.490389 2.493988 2.887958 2.522116 1.522938 7 H 1.102246 2.166514 3.393694 3.804280 3.509841 8 H 2.172671 1.100605 2.171703 3.395290 3.991905 9 H 3.395632 2.171531 1.100648 2.172113 3.478810 10 H 3.807053 3.394493 2.165629 1.102430 2.209539 11 H 3.275243 3.823688 3.387605 2.150864 1.122616 12 H 3.275760 3.499679 3.003455 2.121766 1.125979 13 H 2.153185 3.395825 3.844291 3.310193 2.179087 14 H 2.119499 2.966437 3.446641 3.243352 2.169748 15 C 2.170237 2.719078 3.054995 2.905107 3.066706 16 C 2.812354 2.898551 3.421028 3.777208 4.299687 17 O 3.689542 3.293618 3.324479 3.733692 4.675072 18 C 3.755642 3.373988 2.884820 2.845526 3.906165 19 C 2.925095 3.043997 2.696864 2.155014 2.723799 20 H 2.407345 3.389276 3.890327 3.584315 3.287455 21 O 3.351895 3.485615 4.303830 4.853271 5.282628 22 O 4.826140 4.236641 3.453956 3.395351 4.648068 23 H 3.646681 3.901073 3.366832 2.390865 2.679735 6 7 8 9 10 6 C 0.000000 7 H 2.213641 0.000000 8 H 3.473002 2.507942 0.000000 9 H 3.983396 4.306818 2.508824 0.000000 10 H 3.513798 4.888007 4.306334 2.505427 0.000000 11 H 2.178115 4.150239 4.920442 4.308983 2.502046 12 H 2.169750 4.235946 4.535401 3.842115 2.583805 13 H 1.122227 2.490393 4.312744 4.943164 4.195625 14 H 1.126286 2.613137 3.806323 4.472820 4.198615 15 C 2.729161 2.564742 3.394562 3.876749 3.659622 16 C 3.881279 2.919282 3.094294 3.941163 4.482437 17 O 4.671002 4.064808 3.425603 3.483193 4.152844 18 C 4.332363 4.434304 3.862636 3.073975 2.994183 19 C 3.122217 3.671345 3.855413 3.362693 2.555919 20 H 2.647571 2.510402 4.081200 4.819781 4.370744 21 O 4.598304 3.062099 3.348806 4.763563 5.629436 22 O 5.324193 5.573553 4.649477 3.292002 3.164162 23 H 3.404696 4.431915 4.816130 4.030539 2.468261 11 12 13 14 15 11 H 0.000000 12 H 1.800867 0.000000 13 H 2.289831 2.884516 0.000000 14 H 2.916366 2.259119 1.800981 0.000000 15 C 3.193718 4.171962 2.742450 3.801074 0.000000 16 C 4.590370 5.344688 4.038095 4.828633 1.487956 17 O 4.958334 5.662221 4.997731 5.635121 2.358997 18 C 4.042186 4.857698 4.690342 5.349737 2.328987 19 C 2.696923 3.788241 3.322314 4.212218 1.408517 20 H 3.233077 4.362256 2.227297 3.665112 1.092557 21 O 5.636680 6.287727 4.694193 5.412230 2.502945 22 O 4.748073 5.462865 5.754163 6.293252 3.537460 23 H 2.233306 3.664112 3.440949 4.471147 2.235419 16 17 18 19 20 16 C 0.000000 17 O 1.409523 0.000000 18 C 2.279488 1.408672 0.000000 19 C 2.330655 2.361102 1.490227 0.000000 20 H 2.253403 3.348505 3.351808 2.233929 0.000000 21 O 1.220644 2.235099 3.407023 3.539274 2.934867 22 O 3.407387 2.234803 1.220522 2.503983 4.538680 23 H 3.346415 3.341204 2.249041 1.093200 2.697639 21 22 23 21 O 0.000000 22 O 4.439253 0.000000 23 H 4.532517 2.929452 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 -1.288223 -1.346242 0.337801 2 6 0 -0.836007 -0.649188 1.456193 3 6 0 -0.855861 0.746989 1.416249 4 6 0 -1.316509 1.366811 0.256612 5 6 0 -2.397900 0.733901 -0.551020 6 6 0 -2.401739 -0.787382 -0.480135 7 1 0 -1.117402 -2.432254 0.258162 8 1 0 -0.329948 -1.174818 2.280176 9 1 0 -0.369712 1.332743 2.211220 10 1 0 -1.185804 2.453441 0.124309 11 1 0 -2.322675 1.066638 -1.620550 12 1 0 -3.381589 1.122693 -0.164981 13 1 0 -2.377427 -1.220118 -1.515287 14 1 0 -3.367344 -1.131289 -0.013386 15 6 0 0.270661 -0.700306 -1.026962 16 6 0 1.455610 -1.148978 -0.246832 17 8 0 2.151359 -0.016357 0.222060 18 6 0 1.475539 1.130409 -0.238970 19 6 0 0.283741 0.708150 -1.027698 20 1 0 -0.170973 -1.340160 -1.794574 21 8 0 1.931047 -2.233779 0.048360 22 8 0 1.968035 2.205293 0.063927 23 1 0 -0.116539 1.356878 -1.811288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572859 0.8587914 0.6515210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6737407775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006071 -0.000439 -0.005733 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514417380593E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061568 -0.000377764 0.000067812 2 6 0.000100614 0.000749456 -0.000417434 3 6 0.000049035 -0.000306727 -0.000005791 4 6 0.000075656 -0.000190773 0.000184312 5 6 0.000149941 -0.000021674 -0.000076557 6 6 -0.000012838 0.000018044 0.000192724 7 1 0.000152843 -0.000023319 0.000018578 8 1 -0.000069657 -0.000017322 -0.000030510 9 1 0.000033102 -0.000021957 0.000031584 10 1 -0.000093490 -0.000049418 0.000085329 11 1 0.000063961 -0.000033284 0.000009793 12 1 -0.000006371 0.000030087 0.000057043 13 1 -0.000069273 -0.000070591 -0.000011176 14 1 0.000008537 0.000059670 -0.000066490 15 6 0.000438117 -0.000086908 0.000456895 16 6 -0.000221885 -0.000158289 -0.000057835 17 8 0.000010782 -0.000022973 -0.000107895 18 6 -0.000113076 -0.000006484 -0.000094002 19 6 -0.000370566 0.000286862 -0.000293774 20 1 -0.000363759 0.000182122 -0.000034267 21 8 0.000090329 -0.000047463 0.000054546 22 8 0.000055249 0.000020384 0.000082770 23 1 0.000154318 0.000088322 -0.000045657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749456 RMS 0.000181174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470627 RMS 0.000063107 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 14 15 16 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05152 0.00097 0.00360 0.00825 0.00930 Eigenvalues --- 0.01213 0.01258 0.01587 0.01611 0.01637 Eigenvalues --- 0.02076 0.02163 0.02253 0.02919 0.03108 Eigenvalues --- 0.03304 0.03324 0.03464 0.03494 0.03507 Eigenvalues --- 0.03638 0.03811 0.04521 0.04612 0.05242 Eigenvalues --- 0.05873 0.06434 0.06888 0.07095 0.07115 Eigenvalues --- 0.08860 0.09648 0.10394 0.10522 0.10573 Eigenvalues --- 0.13286 0.14590 0.16460 0.17028 0.22712 Eigenvalues --- 0.25040 0.25789 0.30257 0.30633 0.32147 Eigenvalues --- 0.32235 0.33815 0.34097 0.34798 0.34927 Eigenvalues --- 0.35922 0.36445 0.37661 0.38157 0.39885 Eigenvalues --- 0.41005 0.41520 0.46535 0.52027 0.57028 Eigenvalues --- 0.68386 1.18467 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45815 0.43988 0.22780 0.20161 0.17994 D91 D101 A57 D37 D9 1 -0.15529 -0.13759 0.12643 -0.12536 -0.12528 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05467 -0.11085 0.00015 -0.05152 2 R2 0.01911 -0.01660 0.00037 0.00097 3 R3 0.00619 -0.00664 0.00024 0.00360 4 R4 -0.22985 0.45815 0.00014 0.00825 5 R5 0.11381 0.22780 -0.00001 0.00930 6 R6 -0.03185 0.06597 0.00004 0.01213 7 R7 -0.00243 0.00386 0.00002 0.01258 8 R8 0.05235 -0.10124 0.00004 0.01587 9 R9 -0.00244 0.00338 -0.00005 0.01611 10 R10 0.01894 -0.01181 -0.00001 0.01637 11 R11 0.00617 -0.00771 0.00006 0.02076 12 R12 -0.22914 0.43988 -0.00002 0.02163 13 R13 0.09896 0.20161 0.00003 0.02253 14 R14 0.00077 0.00665 0.00004 0.02919 15 R15 -0.00198 -0.00095 0.00001 0.03108 16 R16 -0.00236 0.00324 0.00002 0.03304 17 R17 -0.00190 -0.00097 -0.00002 0.03324 18 R18 -0.00242 0.00345 0.00002 0.03464 19 R19 0.00547 -0.00792 0.00004 0.03494 20 R20 0.06439 -0.09088 -0.00003 0.03507 21 R21 0.01745 -0.01617 -0.00002 0.03638 22 R22 -0.00182 0.00603 -0.00004 0.03811 23 R23 0.00071 -0.00157 -0.00008 0.04521 24 R24 -0.00182 0.00382 0.00002 0.04612 25 R25 0.00504 -0.00297 0.00000 0.05242 26 R26 0.00073 -0.00134 0.00001 0.05873 27 R27 0.01468 -0.02090 0.00000 0.06434 28 A1 -0.04562 0.02248 -0.00001 0.06888 29 A2 -0.01021 0.01725 -0.00002 0.07095 30 A3 0.13343 -0.03910 0.00000 0.07115 31 A4 0.12742 -0.06929 0.00018 0.08860 32 A5 -0.00548 0.01606 0.00009 0.09648 33 A6 0.01993 -0.06057 -0.00001 0.10394 34 A7 0.02166 -0.04800 0.00004 0.10522 35 A8 0.00240 -0.04542 -0.00006 0.10573 36 A9 0.00499 -0.01971 0.00003 0.13286 37 A10 -0.02053 0.02584 0.00002 0.14590 38 A11 -0.00485 0.00873 0.00011 0.16460 39 A12 0.02705 -0.03529 -0.00004 0.17028 40 A13 -0.02283 0.02576 -0.00008 0.22712 41 A14 0.02821 -0.03475 0.00001 0.25040 42 A15 -0.00363 0.01079 0.00000 0.25789 43 A16 -0.04153 0.01400 0.00009 0.30257 44 A17 -0.01489 0.03365 -0.00011 0.30633 45 A18 0.13107 -0.03973 0.00000 0.32147 46 A19 0.12963 -0.06825 -0.00001 0.32235 47 A20 -0.00527 0.00666 0.00001 0.33815 48 A21 0.00565 -0.05559 0.00004 0.34097 49 A22 -0.01018 -0.04025 0.00003 0.34798 50 A23 0.01851 -0.04527 -0.00003 0.34927 51 A24 0.03515 -0.02686 0.00003 0.35922 52 A25 -0.01907 0.01836 0.00005 0.36445 53 A26 0.00368 0.00744 -0.00014 0.37661 54 A27 0.00350 -0.01609 -0.00010 0.38157 55 A28 0.00425 0.00762 0.00011 0.39885 56 A29 0.00497 -0.02040 0.00006 0.41005 57 A30 0.00414 0.00109 0.00017 0.41520 58 A31 -0.01878 0.01687 0.00028 0.46535 59 A32 0.00276 0.00818 -0.00037 0.52027 60 A33 0.00431 -0.01768 -0.00021 0.57028 61 A34 0.00437 0.00654 0.00024 0.68386 62 A35 0.00469 -0.01723 0.00003 1.18467 63 A36 0.00412 0.00136 -0.00008 1.19302 64 A37 0.01310 -0.05188 0.000001000.00000 65 A38 -0.01842 -0.01496 0.000001000.00000 66 A39 0.16717 -0.09322 0.000001000.00000 67 A40 -0.01112 0.02220 0.000001000.00000 68 A41 -0.01718 0.02845 0.000001000.00000 69 A42 -0.05568 0.02842 0.000001000.00000 70 A43 0.00684 -0.01611 0.000001000.00000 71 A44 -0.00461 0.01257 0.000001000.00000 72 A45 -0.00226 0.00357 0.000001000.00000 73 A46 0.00811 -0.00567 0.000001000.00000 74 A47 0.00658 -0.01200 0.000001000.00000 75 A48 -0.00227 0.00416 0.000001000.00000 76 A49 -0.00437 0.00804 0.000001000.00000 77 A50 0.01713 -0.00927 0.000001000.00000 78 A51 -0.01449 -0.03682 0.000001000.00000 79 A52 0.15923 -0.09700 0.000001000.00000 80 A53 -0.01033 0.01251 0.000001000.00000 81 A54 -0.06927 0.03917 0.000001000.00000 82 A55 -0.00984 0.02417 0.000001000.00000 83 A56 -0.16068 0.12379 0.000001000.00000 84 A57 -0.15376 0.12643 0.000001000.00000 85 D1 -0.15955 0.11135 0.000001000.00000 86 D2 -0.17346 0.11960 0.000001000.00000 87 D3 0.01700 -0.05175 0.000001000.00000 88 D4 0.00310 -0.04350 0.000001000.00000 89 D5 -0.06635 0.02190 0.000001000.00000 90 D6 -0.08026 0.03014 0.000001000.00000 91 D7 -0.07496 0.01277 0.000001000.00000 92 D8 -0.08886 0.02101 0.000001000.00000 93 D9 0.15170 -0.12528 0.000001000.00000 94 D10 0.14576 -0.09799 0.000001000.00000 95 D11 0.15449 -0.10195 0.000001000.00000 96 D12 -0.01934 0.03233 0.000001000.00000 97 D13 -0.02527 0.05963 0.000001000.00000 98 D14 -0.01654 0.05567 0.000001000.00000 99 D15 -0.00718 -0.04785 0.000001000.00000 100 D16 -0.01311 -0.02055 0.000001000.00000 101 D17 -0.00438 -0.02451 0.000001000.00000 102 D18 -0.00045 -0.02045 0.000001000.00000 103 D19 -0.00639 0.00684 0.000001000.00000 104 D20 0.00235 0.00288 0.000001000.00000 105 D21 0.00806 0.00155 0.000001000.00000 106 D22 0.02023 0.00261 0.000001000.00000 107 D23 0.01935 0.01143 0.000001000.00000 108 D24 -0.01247 0.00638 0.000001000.00000 109 D25 -0.00030 0.00745 0.000001000.00000 110 D26 -0.00119 0.01627 0.000001000.00000 111 D27 -0.01376 0.00349 0.000001000.00000 112 D28 -0.00158 0.00456 0.000001000.00000 113 D29 -0.00247 0.01338 0.000001000.00000 114 D30 0.01907 0.01616 0.000001000.00000 115 D31 0.00788 -0.00595 0.000001000.00000 116 D32 -0.00392 0.02627 0.000001000.00000 117 D33 0.00072 0.01263 0.000001000.00000 118 D34 -0.01028 -0.00044 0.000001000.00000 119 D35 0.01142 0.00877 0.000001000.00000 120 D36 0.00041 -0.00430 0.000001000.00000 121 D37 0.16201 -0.12536 0.000001000.00000 122 D38 -0.01467 0.03069 0.000001000.00000 123 D39 0.08460 -0.03885 0.000001000.00000 124 D40 0.11228 -0.02798 0.000001000.00000 125 D41 0.17628 -0.11686 0.000001000.00000 126 D42 -0.00040 0.03919 0.000001000.00000 127 D43 0.09887 -0.03034 0.000001000.00000 128 D44 0.12655 -0.01948 0.000001000.00000 129 D45 -0.15660 0.10640 0.000001000.00000 130 D46 -0.15111 0.07731 0.000001000.00000 131 D47 -0.15988 0.08103 0.000001000.00000 132 D48 0.01522 -0.04975 0.000001000.00000 133 D49 0.02071 -0.07884 0.000001000.00000 134 D50 0.01194 -0.07513 0.000001000.00000 135 D51 -0.00760 0.02885 0.000001000.00000 136 D52 -0.00212 -0.00024 0.000001000.00000 137 D53 -0.01089 0.00348 0.000001000.00000 138 D54 -0.02051 0.00352 0.000001000.00000 139 D55 -0.01503 -0.02557 0.000001000.00000 140 D56 -0.02380 -0.02185 0.000001000.00000 141 D57 -0.04989 -0.01008 0.000001000.00000 142 D58 -0.03826 -0.00545 0.000001000.00000 143 D59 -0.06066 -0.00650 0.000001000.00000 144 D60 -0.03089 -0.00721 0.000001000.00000 145 D61 -0.01927 -0.00258 0.000001000.00000 146 D62 -0.04167 -0.00364 0.000001000.00000 147 D63 -0.02982 0.00512 0.000001000.00000 148 D64 -0.01820 0.00975 0.000001000.00000 149 D65 -0.04059 0.00869 0.000001000.00000 150 D66 -0.06144 -0.01414 0.000001000.00000 151 D67 -0.04080 0.01734 0.000001000.00000 152 D68 -0.03056 -0.00465 0.000001000.00000 153 D69 0.00218 0.01718 0.000001000.00000 154 D70 0.00895 -0.01094 0.000001000.00000 155 D71 -0.00120 -0.00633 0.000001000.00000 156 D72 -0.00360 0.04615 0.000001000.00000 157 D73 0.00316 0.01803 0.000001000.00000 158 D74 -0.00698 0.02264 0.000001000.00000 159 D75 0.00665 0.04003 0.000001000.00000 160 D76 0.01341 0.01191 0.000001000.00000 161 D77 0.00327 0.01652 0.000001000.00000 162 D78 0.01417 -0.02182 0.000001000.00000 163 D79 0.01824 -0.02529 0.000001000.00000 164 D80 -0.00389 -0.05204 0.000001000.00000 165 D81 0.00017 -0.05551 0.000001000.00000 166 D82 -0.18802 0.11445 0.000001000.00000 167 D83 -0.18395 0.11099 0.000001000.00000 168 D84 0.01688 0.00702 0.000001000.00000 169 D85 0.00331 -0.03308 0.000001000.00000 170 D86 -0.17547 0.12466 0.000001000.00000 171 D87 0.01427 0.06230 0.000001000.00000 172 D88 0.00071 0.02219 0.000001000.00000 173 D89 -0.17808 0.17994 0.000001000.00000 174 D90 0.19709 -0.11519 0.000001000.00000 175 D91 0.18352 -0.15529 0.000001000.00000 176 D92 0.00474 0.00245 0.000001000.00000 177 D93 0.11482 -0.11464 0.000001000.00000 178 D94 -0.09155 0.08362 0.000001000.00000 179 D95 0.00545 0.06117 0.000001000.00000 180 D96 0.00221 0.06400 0.000001000.00000 181 D97 -0.00511 -0.04714 0.000001000.00000 182 D98 0.00005 -0.06258 0.000001000.00000 183 D99 0.01218 -0.00655 0.000001000.00000 184 D100 0.00274 0.01444 0.000001000.00000 185 D101 0.18949 -0.13759 0.000001000.00000 186 D102 0.00571 0.01286 0.000001000.00000 187 D103 -0.00373 0.03384 0.000001000.00000 188 D104 0.18302 -0.11818 0.000001000.00000 189 D105 0.12740 -0.07688 0.000001000.00000 190 D106 -0.07632 0.09777 0.000001000.00000 RFO step: Lambda0=4.160197351D-07 Lambda=-1.40780913D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02827138 RMS(Int)= 0.00042928 Iteration 2 RMS(Cart)= 0.00055720 RMS(Int)= 0.00015248 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00047 0.00000 -0.00230 -0.00226 2.63062 R2 2.81643 -0.00006 0.00000 -0.00066 -0.00064 2.81578 R3 2.08294 -0.00005 0.00000 0.00039 0.00039 2.08333 R4 4.10115 0.00003 0.00000 -0.02112 -0.02139 4.07976 R5 4.54922 -0.00001 0.00000 -0.01700 -0.01684 4.53238 R6 2.63974 0.00036 0.00000 0.00165 0.00177 2.64151 R7 2.07984 0.00000 0.00000 0.00007 0.00007 2.07992 R8 2.63285 -0.00008 0.00000 0.00080 0.00087 2.63372 R9 2.07992 0.00002 0.00000 -0.00014 -0.00014 2.07978 R10 2.81706 0.00012 0.00000 0.00064 0.00059 2.81765 R11 2.08329 0.00005 0.00000 0.00004 0.00004 2.08333 R12 4.07239 0.00017 0.00000 0.01668 0.01642 4.08881 R13 4.51808 0.00010 0.00000 0.01824 0.01838 4.53646 R14 2.87794 0.00004 0.00000 0.00034 0.00031 2.87824 R15 2.12144 -0.00001 0.00000 -0.00028 -0.00028 2.12116 R16 2.12779 0.00000 0.00000 0.00003 0.00003 2.12783 R17 2.12070 -0.00001 0.00000 0.00043 0.00043 2.12113 R18 2.12837 0.00000 0.00000 -0.00043 -0.00043 2.12794 R19 2.81183 0.00003 0.00000 0.00322 0.00323 2.81506 R20 2.66171 -0.00010 0.00000 0.00052 0.00043 2.66214 R21 2.06463 0.00000 0.00000 0.00096 0.00110 2.06574 R22 2.66361 -0.00008 0.00000 -0.00175 -0.00173 2.66188 R23 2.30668 -0.00006 0.00000 -0.00024 -0.00024 2.30644 R24 2.66200 -0.00010 0.00000 0.00029 0.00029 2.66229 R25 2.81612 0.00002 0.00000 -0.00190 -0.00192 2.81420 R26 2.30645 -0.00002 0.00000 0.00008 0.00008 2.30654 R27 2.06585 0.00004 0.00000 -0.00050 -0.00037 2.06547 A1 2.08913 0.00002 0.00000 0.00375 0.00376 2.09289 A2 2.09512 -0.00004 0.00000 -0.00454 -0.00456 2.09056 A3 1.69385 -0.00002 0.00000 -0.00500 -0.00493 1.68891 A4 2.16413 -0.00003 0.00000 -0.00407 -0.00456 2.15957 A5 2.03263 0.00000 0.00000 -0.00234 -0.00233 2.03030 A6 1.65082 0.00006 0.00000 0.00784 0.00761 1.65843 A7 1.43001 0.00008 0.00000 0.02288 0.02290 1.45290 A8 1.70772 0.00001 0.00000 0.00570 0.00578 1.71349 A9 1.43696 -0.00001 0.00000 -0.01136 -0.01115 1.42581 A10 2.06290 0.00008 0.00000 0.00121 0.00105 2.06395 A11 2.10745 -0.00004 0.00000 0.00013 0.00021 2.10766 A12 2.10050 -0.00005 0.00000 -0.00130 -0.00124 2.09926 A13 2.06366 -0.00010 0.00000 -0.00157 -0.00169 2.06197 A14 2.10016 0.00005 0.00000 0.00084 0.00087 2.10104 A15 2.10650 0.00004 0.00000 0.00122 0.00128 2.10779 A16 2.09659 -0.00004 0.00000 -0.00431 -0.00431 2.09228 A17 2.09346 0.00000 0.00000 0.00113 0.00108 2.09454 A18 1.68560 -0.00003 0.00000 0.00268 0.00275 1.68835 A19 2.15568 -0.00003 0.00000 0.00353 0.00313 2.15881 A20 2.02580 0.00003 0.00000 0.00246 0.00254 2.02835 A21 1.65693 0.00002 0.00000 -0.00150 -0.00175 1.65519 A22 1.46433 0.00001 0.00000 -0.01654 -0.01655 1.44778 A23 1.71297 0.00002 0.00000 0.00050 0.00058 1.71356 A24 1.41091 0.00004 0.00000 0.01626 0.01645 1.42736 A25 1.98310 -0.00004 0.00000 -0.00058 -0.00090 1.98220 A26 1.91953 0.00001 0.00000 0.00024 0.00034 1.91987 A27 1.87696 0.00001 0.00000 -0.00100 -0.00091 1.87605 A28 1.91833 0.00000 0.00000 0.00033 0.00035 1.91868 A29 1.90367 0.00003 0.00000 0.00049 0.00068 1.90435 A30 1.85754 -0.00001 0.00000 0.00057 0.00051 1.85806 A31 1.98038 0.00004 0.00000 0.00134 0.00107 1.98146 A32 1.92351 0.00000 0.00000 -0.00174 -0.00165 1.92186 A33 1.87403 -0.00002 0.00000 0.00131 0.00138 1.87541 A34 1.92005 -0.00005 0.00000 -0.00226 -0.00227 1.91779 A35 1.90336 0.00001 0.00000 0.00133 0.00150 1.90486 A36 1.85781 0.00001 0.00000 0.00009 0.00005 1.85786 A37 1.72397 0.00009 0.00000 0.02583 0.02609 1.75005 A38 1.88034 0.00003 0.00000 -0.00167 -0.00220 1.87814 A39 1.54796 -0.00002 0.00000 0.00075 0.00093 1.54889 A40 1.86963 -0.00004 0.00000 -0.00263 -0.00267 1.86696 A41 2.11026 -0.00001 0.00000 -0.00946 -0.00973 2.10053 A42 2.20063 0.00001 0.00000 0.00071 0.00079 2.20142 A43 1.90202 0.00004 0.00000 0.00097 0.00098 1.90300 A44 2.35315 -0.00003 0.00000 -0.00170 -0.00171 2.35144 A45 2.02797 0.00000 0.00000 0.00073 0.00073 2.02871 A46 1.88438 -0.00002 0.00000 -0.00002 -0.00002 1.88435 A47 1.90311 0.00001 0.00000 -0.00011 -0.00015 1.90296 A48 2.02877 -0.00002 0.00000 -0.00060 -0.00058 2.02818 A49 2.35124 0.00001 0.00000 0.00076 0.00077 2.35201 A50 1.87383 0.00000 0.00000 0.00372 0.00321 1.87704 A51 1.76383 -0.00001 0.00000 -0.01808 -0.01789 1.74594 A52 1.54470 -0.00004 0.00000 0.00194 0.00211 1.54681 A53 1.86554 0.00001 0.00000 0.00185 0.00193 1.86746 A54 2.20231 0.00003 0.00000 -0.00067 -0.00059 2.20172 A55 2.09908 -0.00002 0.00000 0.00446 0.00432 2.10340 A56 1.12270 0.00002 0.00000 -0.00290 -0.00311 1.11959 A57 1.12218 0.00004 0.00000 0.00023 0.00004 1.12221 D1 -0.59227 -0.00004 0.00000 0.00146 0.00143 -0.59084 D2 2.71681 -0.00002 0.00000 0.00132 0.00144 2.71824 D3 2.94582 0.00001 0.00000 0.01092 0.01079 2.95661 D4 -0.02829 0.00003 0.00000 0.01079 0.01080 -0.01749 D5 1.14253 0.00002 0.00000 0.00849 0.00822 1.15075 D6 -1.83158 0.00004 0.00000 0.00835 0.00822 -1.82336 D7 1.16948 0.00008 0.00000 0.03360 0.03335 1.20283 D8 -1.80463 0.00009 0.00000 0.03346 0.03335 -1.77128 D9 0.59356 0.00002 0.00000 -0.02924 -0.02918 0.56437 D10 2.75553 -0.00001 0.00000 -0.03257 -0.03264 2.72288 D11 -1.51097 -0.00001 0.00000 -0.03264 -0.03269 -1.54366 D12 -2.93074 -0.00003 0.00000 -0.03893 -0.03879 -2.96953 D13 -0.76877 -0.00006 0.00000 -0.04225 -0.04225 -0.81102 D14 1.24792 -0.00006 0.00000 -0.04233 -0.04230 1.20562 D15 -1.16585 0.00001 0.00000 -0.02880 -0.02871 -1.19456 D16 0.99612 -0.00002 0.00000 -0.03213 -0.03217 0.96395 D17 3.01280 -0.00002 0.00000 -0.03220 -0.03221 2.98059 D18 -1.58286 0.00000 0.00000 -0.03893 -0.03864 -1.62151 D19 0.57911 -0.00003 0.00000 -0.04226 -0.04210 0.53700 D20 2.59579 -0.00003 0.00000 -0.04233 -0.04215 2.55364 D21 0.97894 -0.00009 0.00000 -0.03810 -0.03811 0.94083 D22 -0.96241 -0.00009 0.00000 -0.04517 -0.04517 -1.00758 D23 3.09233 -0.00010 0.00000 -0.04585 -0.04589 3.04644 D24 3.08576 -0.00006 0.00000 -0.03360 -0.03365 3.05211 D25 1.14442 -0.00006 0.00000 -0.04067 -0.04071 1.10371 D26 -1.08402 -0.00007 0.00000 -0.04135 -0.04144 -1.12546 D27 -1.14605 -0.00005 0.00000 -0.03353 -0.03352 -1.17957 D28 -3.08739 -0.00005 0.00000 -0.04059 -0.04058 -3.12797 D29 0.96735 -0.00006 0.00000 -0.04128 -0.04131 0.92605 D30 -0.05897 -0.00012 0.00000 -0.05479 -0.05472 -0.11369 D31 2.04464 -0.00004 0.00000 -0.03513 -0.03510 2.00954 D32 -2.17485 -0.00006 0.00000 -0.04014 -0.04026 -2.21511 D33 -0.00886 0.00001 0.00000 0.01019 0.01020 0.00133 D34 -2.98002 0.00001 0.00000 0.00684 0.00698 -2.97304 D35 2.96594 0.00000 0.00000 0.01046 0.01033 2.97627 D36 -0.00522 0.00000 0.00000 0.00711 0.00712 0.00190 D37 0.58323 0.00001 0.00000 0.00491 0.00494 0.58817 D38 -2.95933 0.00001 0.00000 0.00344 0.00358 -2.95575 D39 -1.15538 0.00001 0.00000 0.00598 0.00626 -1.14913 D40 -1.22672 0.00004 0.00000 0.02925 0.02951 -1.19721 D41 -2.72944 0.00001 0.00000 0.00824 0.00812 -2.72132 D42 0.01118 0.00001 0.00000 0.00676 0.00676 0.01794 D43 1.81513 0.00002 0.00000 0.00930 0.00944 1.82457 D44 1.74379 0.00004 0.00000 0.03257 0.03269 1.77648 D45 -0.53078 -0.00002 0.00000 -0.03259 -0.03264 -0.56342 D46 -2.68942 0.00000 0.00000 -0.03279 -0.03269 -2.72211 D47 1.57786 -0.00001 0.00000 -0.03303 -0.03298 1.54488 D48 2.99684 -0.00002 0.00000 -0.03095 -0.03108 2.96576 D49 0.83820 0.00000 0.00000 -0.03114 -0.03113 0.80707 D50 -1.17770 -0.00001 0.00000 -0.03139 -0.03142 -1.20912 D51 1.22409 -0.00006 0.00000 -0.03120 -0.03131 1.19278 D52 -0.93455 -0.00004 0.00000 -0.03140 -0.03137 -0.96591 D53 -2.95045 -0.00005 0.00000 -0.03165 -0.03165 -2.98210 D54 1.65868 -0.00006 0.00000 -0.04013 -0.04042 1.61825 D55 -0.49996 -0.00005 0.00000 -0.04032 -0.04048 -0.54045 D56 -2.51587 -0.00005 0.00000 -0.04057 -0.04077 -2.55664 D57 1.04436 -0.00006 0.00000 -0.04324 -0.04325 1.00111 D58 -0.90678 -0.00007 0.00000 -0.03903 -0.03903 -0.94581 D59 -3.01121 -0.00005 0.00000 -0.04246 -0.04240 -3.05361 D60 -1.06985 -0.00002 0.00000 -0.03902 -0.03899 -1.10884 D61 -3.02098 -0.00003 0.00000 -0.03481 -0.03477 -3.05575 D62 1.15777 -0.00001 0.00000 -0.03824 -0.03815 1.11963 D63 -3.11634 -0.00006 0.00000 -0.04132 -0.04134 3.12551 D64 1.21571 -0.00007 0.00000 -0.03711 -0.03712 1.17859 D65 -0.88872 -0.00005 0.00000 -0.04054 -0.04049 -0.92922 D66 0.15554 -0.00006 0.00000 -0.05046 -0.05047 0.10507 D67 -1.97931 -0.00001 0.00000 -0.03433 -0.03427 -2.01358 D68 2.24954 -0.00004 0.00000 -0.03748 -0.03729 2.21225 D69 -0.04187 0.00002 0.00000 0.04185 0.04186 -0.00001 D70 -2.20573 0.00003 0.00000 0.04490 0.04498 -2.16074 D71 2.04602 0.00004 0.00000 0.04530 0.04534 2.09136 D72 2.11742 0.00001 0.00000 0.04200 0.04192 2.15933 D73 -0.04644 0.00002 0.00000 0.04504 0.04504 -0.00140 D74 -2.07788 0.00002 0.00000 0.04545 0.04540 -2.03248 D75 -2.13544 0.00002 0.00000 0.04316 0.04312 -2.09232 D76 1.98389 0.00002 0.00000 0.04620 0.04625 2.03014 D77 -0.04755 0.00003 0.00000 0.04660 0.04661 -0.00095 D78 -1.93730 -0.00003 0.00000 -0.01359 -0.01328 -1.95058 D79 1.21469 -0.00006 0.00000 -0.01408 -0.01387 1.20082 D80 0.01259 0.00002 0.00000 -0.00601 -0.00610 0.00649 D81 -3.11860 0.00000 0.00000 -0.00650 -0.00670 -3.12530 D82 2.70955 -0.00007 0.00000 -0.02840 -0.02813 2.68142 D83 -0.42164 -0.00009 0.00000 -0.02890 -0.02872 -0.45037 D84 -0.04631 0.00006 0.00000 0.04986 0.04991 0.00359 D85 1.83439 0.00006 0.00000 0.03181 0.03188 1.86627 D86 -1.81319 0.00010 0.00000 0.04460 0.04479 -1.76840 D87 -1.88649 -0.00003 0.00000 0.02255 0.02252 -1.86397 D88 -0.00579 -0.00003 0.00000 0.00449 0.00449 -0.00129 D89 2.62981 0.00001 0.00000 0.01729 0.01741 2.64722 D90 1.72935 0.00007 0.00000 0.04985 0.04973 1.77908 D91 -2.67313 0.00007 0.00000 0.03179 0.03171 -2.64143 D92 -0.03753 0.00011 0.00000 0.04459 0.04462 0.00709 D93 1.73574 0.00009 0.00000 0.02990 0.03013 1.76587 D94 -1.93949 -0.00003 0.00000 0.00135 0.00186 -1.93763 D95 -0.01432 0.00000 0.00000 0.00498 0.00514 -0.00918 D96 3.11905 0.00002 0.00000 0.00536 0.00560 3.12465 D97 0.01071 -0.00002 0.00000 -0.00219 -0.00234 0.00837 D98 -3.12017 -0.00004 0.00000 -0.00578 -0.00599 -3.12615 D99 1.95466 0.00003 0.00000 -0.00424 -0.00458 1.95007 D100 -0.00282 0.00003 0.00000 -0.00158 -0.00149 -0.00430 D101 -2.67434 -0.00002 0.00000 -0.01173 -0.01187 -2.68621 D102 -1.20046 0.00006 0.00000 0.00027 0.00001 -1.20045 D103 3.12525 0.00006 0.00000 0.00294 0.00310 3.12836 D104 0.45373 0.00001 0.00000 -0.00722 -0.00728 0.44645 D105 1.92918 -0.00002 0.00000 0.00603 0.00553 1.93472 D106 -1.77926 0.00003 0.00000 0.01942 0.01915 -1.76011 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.118642 0.001800 NO RMS Displacement 0.028279 0.001200 NO Predicted change in Energy=-7.816096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336559 1.356997 0.270859 2 6 0 0.924799 0.700460 1.427260 3 6 0 0.923784 -0.697364 1.429901 4 6 0 1.337051 -1.357202 0.273943 5 6 0 2.404241 -0.761491 -0.580119 6 6 0 2.403767 0.761608 -0.581679 7 1 0 1.183981 2.444612 0.174865 8 1 0 0.462271 1.257316 2.256354 9 1 0 0.459383 -1.252066 2.259299 10 1 0 1.184860 -2.444654 0.175501 11 1 0 2.313789 -1.145255 -1.631063 12 1 0 3.394437 -1.129434 -0.190247 13 1 0 2.314520 1.142214 -1.633854 14 1 0 3.393243 1.131529 -0.191673 15 6 0 -0.294031 0.706141 -0.985522 16 6 0 -1.455320 1.138715 -0.158847 17 8 0 -2.124744 -0.002087 0.325522 18 6 0 -1.453018 -1.140131 -0.162766 19 6 0 -0.293596 -0.702600 -0.988637 20 1 0 0.090742 1.352584 -1.778629 21 8 0 -1.927138 2.217806 0.161483 22 8 0 -1.922281 -2.220969 0.155608 23 1 0 0.097060 -1.345483 -1.781570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392067 0.000000 3 C 2.394610 1.397827 0.000000 4 C 2.714201 2.394591 1.393705 0.000000 5 C 2.520337 2.890609 2.497208 1.491037 0.000000 6 C 1.490048 2.495380 2.892300 2.521771 1.523100 7 H 1.102452 2.162807 3.393351 3.806184 3.512567 8 H 2.171751 1.100644 2.171817 3.395717 3.986528 9 H 3.395665 2.172846 1.100575 2.173245 3.476411 10 H 3.805871 3.395036 2.166726 1.102453 2.211536 11 H 3.291436 3.832662 3.391492 2.151276 1.122470 12 H 3.260340 3.473320 2.985916 2.121366 1.125998 13 H 2.151853 3.390707 3.834682 3.292753 2.177728 14 H 2.120076 2.983284 3.474562 3.261673 2.170838 15 C 2.158918 2.703164 3.047485 2.916173 3.098220 16 C 2.833175 2.893574 3.399329 3.770178 4.322553 17 O 3.718967 3.317697 3.316110 3.717933 4.680661 18 C 3.769007 3.401466 2.895137 2.832369 3.898204 19 C 2.913017 3.047888 2.707649 2.163706 2.729227 20 H 2.398433 3.376187 3.897551 3.620674 3.355297 21 O 3.377080 3.469593 4.270229 4.842341 5.309146 22 O 4.840987 4.272904 3.470631 3.373920 4.624950 23 H 3.612785 3.894564 3.378916 2.400594 2.666011 6 7 8 9 10 6 C 0.000000 7 H 2.211953 0.000000 8 H 3.474127 2.502625 0.000000 9 H 3.988317 4.305268 2.509385 0.000000 10 H 3.512716 4.889266 4.307744 2.508146 0.000000 11 H 2.178401 4.174325 4.930768 4.311049 2.495314 12 H 2.170411 4.218201 4.503335 3.824900 2.597270 13 H 1.122452 2.499165 4.310197 4.932621 4.173190 14 H 1.126059 2.596031 3.820897 4.505145 4.219106 15 C 2.728421 2.559941 3.374248 3.864075 3.669142 16 C 3.900455 2.963553 3.086166 3.902480 4.463504 17 O 4.681203 4.117851 3.465091 3.461164 4.116080 18 C 4.320519 4.462974 3.907458 3.088075 2.962195 19 C 3.096011 3.666321 3.865562 3.379050 2.564332 20 H 2.670585 2.490750 4.053171 4.819228 4.408484 21 O 4.629205 3.119404 3.319684 4.704926 5.605645 22 O 5.306039 5.605077 4.711442 3.322139 3.115245 23 H 3.346710 4.401574 4.817963 4.058156 2.494316 11 12 13 14 15 11 H 0.000000 12 H 1.801111 0.000000 13 H 2.287471 2.900104 0.000000 14 H 2.901863 2.260963 1.801012 0.000000 15 C 3.262686 4.196021 2.723055 3.795674 0.000000 16 C 4.646518 5.354030 4.048130 4.848680 1.489666 17 O 4.983537 5.656704 4.985544 5.656922 2.360495 18 C 4.042864 4.847545 4.644086 5.352338 2.330000 19 C 2.721601 3.797526 3.259127 4.194277 1.408744 20 H 3.347075 4.426937 2.238393 3.670668 1.093141 21 O 5.701655 6.296578 4.729884 5.441615 2.503556 22 O 4.721614 5.438617 5.697689 6.294016 3.538553 23 H 2.230836 3.667654 3.335803 4.419070 2.235130 16 17 18 19 20 16 C 0.000000 17 O 1.408606 0.000000 18 C 2.278850 1.408825 0.000000 19 C 2.329934 2.360262 1.489213 0.000000 20 H 2.249387 3.342299 3.347810 2.235080 0.000000 21 O 1.220517 2.234700 3.406710 3.538362 2.929929 22 O 3.406525 2.234570 1.220566 2.503470 4.534735 23 H 3.348784 3.343795 2.250652 1.093002 2.698076 21 22 23 21 O 0.000000 22 O 4.438782 0.000000 23 H 4.535401 2.932043 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 -1.303843 -1.357371 0.292921 2 6 0 -0.848566 -0.701951 1.433533 3 6 0 -0.847539 0.695870 1.437537 4 6 0 -1.304387 1.356824 0.298746 5 6 0 -2.403162 0.761860 -0.514829 6 6 0 -2.402652 -0.761237 -0.517934 7 1 0 -1.154948 -2.444874 0.190118 8 1 0 -0.354895 -1.259589 2.243931 9 1 0 -0.352053 1.249789 2.249283 10 1 0 -1.156107 2.444388 0.195695 11 1 0 -2.352654 1.146685 -1.568060 12 1 0 -3.377884 1.129312 -0.087317 13 1 0 -2.353347 -1.140780 -1.573118 14 1 0 -3.376603 -1.131647 -0.091056 15 6 0 0.277887 -0.705095 -1.023740 16 6 0 1.469718 -1.138379 -0.242133 17 8 0 2.156958 0.002005 0.217645 18 6 0 1.467126 1.140470 -0.243675 19 6 0 0.277246 0.703648 -1.025422 20 1 0 -0.136646 -1.350782 -1.802333 21 8 0 1.953412 -2.217743 0.058990 22 8 0 1.948058 2.221036 0.057759 23 1 0 -0.143240 1.347285 -1.802324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582143 0.8572547 0.6503961 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5625711245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007257 0.000167 -0.001391 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514972550911E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030624 0.000938882 -0.000709864 2 6 -0.000478702 -0.001791006 0.001529213 3 6 0.000280883 0.000568119 -0.000569733 4 6 -0.000070787 0.000473733 0.000183125 5 6 -0.000355483 -0.000093689 0.000058090 6 6 0.000103798 -0.000311965 -0.000416079 7 1 0.000030605 0.000059460 -0.000326583 8 1 -0.000094376 0.000015766 -0.000027219 9 1 -0.000006300 0.000048718 -0.000063939 10 1 -0.000126497 0.000143194 -0.000005136 11 1 0.000088639 0.000019880 -0.000015387 12 1 -0.000012002 0.000012423 0.000038058 13 1 -0.000022116 0.000081290 0.000017056 14 1 0.000037017 -0.000078509 -0.000002680 15 6 -0.000066019 0.000308134 -0.000122364 16 6 0.000304496 0.000075631 -0.000013804 17 8 -0.000136280 0.000008015 0.000085975 18 6 0.000224646 -0.000163260 -0.000036672 19 6 0.000340770 -0.000306852 0.000295999 20 1 0.000148004 -0.000097230 0.000057145 21 8 -0.000067601 0.000095122 0.000023952 22 8 -0.000042373 -0.000055917 -0.000035836 23 1 -0.000049695 0.000050058 0.000056682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791006 RMS 0.000369849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001501496 RMS 0.000152812 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 15 16 17 18 20 21 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 --- -0.04798 0.00099 0.00307 0.00845 0.00938 Eigenvalues --- 0.01202 0.01259 0.01575 0.01590 0.01626 Eigenvalues --- 0.02068 0.02159 0.02258 0.02921 0.03046 Eigenvalues --- 0.03288 0.03309 0.03433 0.03488 0.03582 Eigenvalues --- 0.03662 0.03812 0.04496 0.04592 0.05261 Eigenvalues --- 0.05854 0.06435 0.06868 0.07092 0.07105 Eigenvalues --- 0.08431 0.09623 0.10424 0.10530 0.10581 Eigenvalues --- 0.13292 0.14600 0.16490 0.17010 0.22725 Eigenvalues --- 0.25058 0.25768 0.30268 0.30657 0.32147 Eigenvalues --- 0.32235 0.33817 0.34101 0.34815 0.34930 Eigenvalues --- 0.35926 0.36476 0.37664 0.38179 0.39879 Eigenvalues --- 0.41007 0.41524 0.47336 0.52003 0.57028 Eigenvalues --- 0.68343 1.18467 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45571 0.43734 0.23140 0.20496 0.18098 D91 D101 D37 A57 D9 1 -0.15588 -0.13507 -0.13158 0.12364 -0.12349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05618 -0.11145 -0.00041 -0.04798 2 R2 0.02046 -0.02187 0.00000 0.00099 3 R3 0.00626 -0.00693 -0.00007 0.00307 4 R4 -0.23261 0.45571 -0.00007 0.00845 5 R5 0.11021 0.23140 -0.00005 0.00938 6 R6 -0.03204 0.06229 -0.00003 0.01202 7 R7 -0.00249 0.00420 0.00005 0.01259 8 R8 0.05207 -0.09640 -0.00008 0.01575 9 R9 -0.00248 0.00335 0.00012 0.01590 10 R10 0.01807 -0.00571 0.00000 0.01626 11 R11 0.00627 -0.00815 -0.00007 0.02068 12 R12 -0.23514 0.43734 0.00003 0.02159 13 R13 0.09262 0.20496 -0.00008 0.02258 14 R14 0.00063 0.00854 0.00000 0.02921 15 R15 -0.00197 -0.00067 -0.00009 0.03046 16 R16 -0.00242 0.00285 -0.00006 0.03288 17 R17 -0.00193 -0.00093 -0.00004 0.03309 18 R18 -0.00244 0.00352 0.00011 0.03433 19 R19 0.00563 -0.01013 -0.00007 0.03488 20 R20 0.06507 -0.09270 0.00024 0.03582 21 R21 0.01729 -0.01361 -0.00018 0.03662 22 R22 -0.00157 0.00660 0.00000 0.03812 23 R23 0.00071 -0.00148 0.00007 0.04496 24 R24 -0.00195 0.00554 0.00001 0.04592 25 R25 0.00512 -0.00287 -0.00012 0.05261 26 R26 0.00070 -0.00132 -0.00004 0.05854 27 R27 0.01534 -0.01886 -0.00004 0.06435 28 A1 -0.04678 0.02347 -0.00004 0.06868 29 A2 -0.01001 0.00694 0.00011 0.07092 30 A3 0.13238 -0.03875 0.00007 0.07105 31 A4 0.12721 -0.06832 -0.00036 0.08431 32 A5 -0.00622 0.02718 -0.00011 0.09623 33 A6 0.02023 -0.06146 -0.00017 0.10424 34 A7 0.01965 -0.05087 -0.00002 0.10530 35 A8 0.00387 -0.04595 0.00013 0.10581 36 A9 0.00811 -0.01484 0.00006 0.13292 37 A10 -0.01976 0.03106 -0.00011 0.14600 38 A11 -0.00540 0.00802 -0.00029 0.16490 39 A12 0.02697 -0.03871 0.00009 0.17010 40 A13 -0.02348 0.02267 0.00014 0.22725 41 A14 0.02867 -0.03217 0.00003 0.25058 42 A15 -0.00335 0.01203 -0.00001 0.25768 43 A16 -0.04159 0.01300 -0.00014 0.30268 44 A17 -0.01586 0.03976 0.00038 0.30657 45 A18 0.13022 -0.04053 -0.00001 0.32147 46 A19 0.12810 -0.06870 0.00000 0.32235 47 A20 -0.00505 0.00306 -0.00005 0.33817 48 A21 0.00699 -0.06084 -0.00010 0.34101 49 A22 -0.00707 -0.04566 0.00005 0.34815 50 A23 0.01953 -0.04265 -0.00002 0.34930 51 A24 0.03451 -0.02607 0.00000 0.35926 52 A25 -0.02008 0.02272 -0.00020 0.36476 53 A26 0.00400 0.00179 0.00017 0.37664 54 A27 0.00379 -0.01485 0.00026 0.38179 55 A28 0.00436 0.00709 -0.00027 0.39879 56 A29 0.00542 -0.02158 -0.00010 0.41007 57 A30 0.00402 0.00279 -0.00030 0.41524 58 A31 -0.01756 0.01260 -0.00137 0.47336 59 A32 0.00212 0.01242 0.00092 0.52003 60 A33 0.00412 -0.01810 0.00039 0.57028 61 A34 0.00403 0.00503 -0.00060 0.68343 62 A35 0.00428 -0.01460 -0.00004 1.18467 63 A36 0.00443 0.00108 0.00015 1.19302 64 A37 0.01372 -0.05734 0.000001000.00000 65 A38 -0.01771 -0.01482 0.000001000.00000 66 A39 0.16661 -0.09054 0.000001000.00000 67 A40 -0.01171 0.02637 0.000001000.00000 68 A41 -0.01987 0.03225 0.000001000.00000 69 A42 -0.05703 0.02544 0.000001000.00000 70 A43 0.00710 -0.01882 0.000001000.00000 71 A44 -0.00472 0.01426 0.000001000.00000 72 A45 -0.00241 0.00461 0.000001000.00000 73 A46 0.00825 -0.00522 0.000001000.00000 74 A47 0.00630 -0.01180 0.000001000.00000 75 A48 -0.00201 0.00380 0.000001000.00000 76 A49 -0.00434 0.00816 0.000001000.00000 77 A50 0.01637 -0.00787 0.000001000.00000 78 A51 -0.01154 -0.03866 0.000001000.00000 79 A52 0.15869 -0.09471 0.000001000.00000 80 A53 -0.00989 0.01011 0.000001000.00000 81 A54 -0.06901 0.03671 0.000001000.00000 82 A55 -0.00904 0.02639 0.000001000.00000 83 A56 -0.16032 0.12106 0.000001000.00000 84 A57 -0.15399 0.12364 0.000001000.00000 85 D1 -0.16035 0.10979 0.000001000.00000 86 D2 -0.17514 0.11101 0.000001000.00000 87 D3 0.01677 -0.05701 0.000001000.00000 88 D4 0.00199 -0.05580 0.000001000.00000 89 D5 -0.06686 0.01935 0.000001000.00000 90 D6 -0.08165 0.02057 0.000001000.00000 91 D7 -0.07642 0.00642 0.000001000.00000 92 D8 -0.09121 0.00764 0.000001000.00000 93 D9 0.15366 -0.12349 0.000001000.00000 94 D10 0.14776 -0.09816 0.000001000.00000 95 D11 0.15641 -0.10044 0.000001000.00000 96 D12 -0.01798 0.03321 0.000001000.00000 97 D13 -0.02389 0.05854 0.000001000.00000 98 D14 -0.01524 0.05625 0.000001000.00000 99 D15 -0.00420 -0.04577 0.000001000.00000 100 D16 -0.01011 -0.02044 0.000001000.00000 101 D17 -0.00146 -0.02272 0.000001000.00000 102 D18 0.00321 -0.01723 0.000001000.00000 103 D19 -0.00270 0.00810 0.000001000.00000 104 D20 0.00595 0.00582 0.000001000.00000 105 D21 0.01064 0.00333 0.000001000.00000 106 D22 0.02350 0.00285 0.000001000.00000 107 D23 0.02444 0.01362 0.000001000.00000 108 D24 -0.01031 0.00883 0.000001000.00000 109 D25 0.00255 0.00836 0.000001000.00000 110 D26 0.00349 0.01912 0.000001000.00000 111 D27 -0.01180 0.01592 0.000001000.00000 112 D28 0.00106 0.01545 0.000001000.00000 113 D29 0.00199 0.02621 0.000001000.00000 114 D30 0.02133 0.02098 0.000001000.00000 115 D31 0.01230 -0.00489 0.000001000.00000 116 D32 -0.00032 0.03791 0.000001000.00000 117 D33 0.00052 0.01423 0.000001000.00000 118 D34 -0.01136 -0.00399 0.000001000.00000 119 D35 0.01204 0.01762 0.000001000.00000 120 D36 0.00016 -0.00059 0.000001000.00000 121 D37 0.16146 -0.13158 0.000001000.00000 122 D38 -0.01624 0.02678 0.000001000.00000 123 D39 0.08380 -0.03858 0.000001000.00000 124 D40 0.11105 -0.02742 0.000001000.00000 125 D41 0.17657 -0.11770 0.000001000.00000 126 D42 -0.00112 0.04066 0.000001000.00000 127 D43 0.09891 -0.02471 0.000001000.00000 128 D44 0.12617 -0.01354 0.000001000.00000 129 D45 -0.15489 0.11324 0.000001000.00000 130 D46 -0.14905 0.08602 0.000001000.00000 131 D47 -0.15801 0.09000 0.000001000.00000 132 D48 0.01830 -0.04744 0.000001000.00000 133 D49 0.02413 -0.07466 0.000001000.00000 134 D50 0.01517 -0.07068 0.000001000.00000 135 D51 -0.00647 0.03183 0.000001000.00000 136 D52 -0.00064 0.00461 0.000001000.00000 137 D53 -0.00960 0.00859 0.000001000.00000 138 D54 -0.01848 0.00735 0.000001000.00000 139 D55 -0.01265 -0.01987 0.000001000.00000 140 D56 -0.02161 -0.01590 0.000001000.00000 141 D57 -0.04676 -0.01296 0.000001000.00000 142 D58 -0.03636 -0.00570 0.000001000.00000 143 D59 -0.05667 -0.01143 0.000001000.00000 144 D60 -0.02765 -0.00792 0.000001000.00000 145 D61 -0.01725 -0.00067 0.000001000.00000 146 D62 -0.03756 -0.00639 0.000001000.00000 147 D63 -0.02723 0.00870 0.000001000.00000 148 D64 -0.01683 0.01595 0.000001000.00000 149 D65 -0.03714 0.01023 0.000001000.00000 150 D66 -0.06037 -0.01799 0.000001000.00000 151 D67 -0.03778 0.01623 0.000001000.00000 152 D68 -0.02672 -0.00302 0.000001000.00000 153 D69 -0.00087 0.01302 0.000001000.00000 154 D70 0.00602 -0.01627 0.000001000.00000 155 D71 -0.00406 -0.01201 0.000001000.00000 156 D72 -0.00688 0.03732 0.000001000.00000 157 D73 0.00001 0.00803 0.000001000.00000 158 D74 -0.01007 0.01229 0.000001000.00000 159 D75 0.00357 0.03226 0.000001000.00000 160 D76 0.01046 0.00297 0.000001000.00000 161 D77 0.00038 0.00723 0.000001000.00000 162 D78 0.01404 -0.02475 0.000001000.00000 163 D79 0.01786 -0.03035 0.000001000.00000 164 D80 -0.00353 -0.05563 0.000001000.00000 165 D81 0.00028 -0.06124 0.000001000.00000 166 D82 -0.18647 0.10934 0.000001000.00000 167 D83 -0.18266 0.10374 0.000001000.00000 168 D84 0.01378 0.00673 0.000001000.00000 169 D85 0.00337 -0.03586 0.000001000.00000 170 D86 -0.17723 0.12130 0.000001000.00000 171 D87 0.01065 0.06641 0.000001000.00000 172 D88 0.00024 0.02382 0.000001000.00000 173 D89 -0.18036 0.18098 0.000001000.00000 174 D90 0.19327 -0.11329 0.000001000.00000 175 D91 0.18286 -0.15588 0.000001000.00000 176 D92 0.00226 0.00128 0.000001000.00000 177 D93 0.11282 -0.11730 0.000001000.00000 178 D94 -0.09185 0.08225 0.000001000.00000 179 D95 0.00541 0.06526 0.000001000.00000 180 D96 0.00236 0.06979 0.000001000.00000 181 D97 -0.00528 -0.05029 0.000001000.00000 182 D98 0.00026 -0.06859 0.000001000.00000 183 D99 0.01327 -0.00563 0.000001000.00000 184 D100 0.00313 0.01530 0.000001000.00000 185 D101 0.19184 -0.13507 0.000001000.00000 186 D102 0.00630 0.01744 0.000001000.00000 187 D103 -0.00384 0.03837 0.000001000.00000 188 D104 0.18486 -0.11200 0.000001000.00000 189 D105 0.12586 -0.07385 0.000001000.00000 190 D106 -0.08027 0.09907 0.000001000.00000 RFO step: Lambda0=3.553696764D-06 Lambda=-1.91912888D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225519 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 0.00150 0.00000 0.00235 0.00235 2.63298 R2 2.81578 0.00026 0.00000 0.00113 0.00113 2.81691 R3 2.08333 0.00008 0.00000 -0.00015 -0.00015 2.08318 R4 4.07976 -0.00025 0.00000 0.00519 0.00518 4.08495 R5 4.53238 -0.00012 0.00000 0.00119 0.00119 4.53357 R6 2.64151 -0.00084 0.00000 -0.00094 -0.00094 2.64057 R7 2.07992 0.00003 0.00000 -0.00008 -0.00008 2.07983 R8 2.63372 -0.00035 0.00000 -0.00121 -0.00121 2.63251 R9 2.07978 -0.00007 0.00000 0.00009 0.00009 2.07987 R10 2.81765 -0.00022 0.00000 -0.00127 -0.00127 2.81638 R11 2.08333 -0.00012 0.00000 -0.00012 -0.00012 2.08322 R12 4.08881 -0.00025 0.00000 -0.00210 -0.00210 4.08671 R13 4.53646 -0.00013 0.00000 -0.00341 -0.00341 4.53306 R14 2.87824 -0.00015 0.00000 -0.00047 -0.00047 2.87777 R15 2.12116 0.00000 0.00000 -0.00007 -0.00007 2.12109 R16 2.12783 0.00000 0.00000 0.00023 0.00023 2.12805 R17 2.12113 0.00001 0.00000 0.00001 0.00001 2.12114 R18 2.12794 0.00001 0.00000 0.00005 0.00005 2.12799 R19 2.81506 -0.00009 0.00000 -0.00074 -0.00073 2.81433 R20 2.66214 0.00013 0.00000 0.00002 0.00003 2.66217 R21 2.06574 -0.00001 0.00000 -0.00055 -0.00055 2.06518 R22 2.66188 0.00018 0.00000 0.00060 0.00060 2.66248 R23 2.30644 0.00012 0.00000 0.00009 0.00009 2.30653 R24 2.66229 0.00017 0.00000 0.00018 0.00017 2.66247 R25 2.81420 -0.00010 0.00000 0.00000 0.00000 2.81421 R26 2.30654 0.00006 0.00000 0.00001 0.00001 2.30655 R27 2.06547 -0.00008 0.00000 -0.00035 -0.00035 2.06512 A1 2.09289 -0.00012 0.00000 0.00023 0.00023 2.09312 A2 2.09056 0.00021 0.00000 0.00355 0.00355 2.09411 A3 1.68891 -0.00003 0.00000 -0.00003 -0.00003 1.68888 A4 2.15957 -0.00002 0.00000 -0.00009 -0.00010 2.15947 A5 2.03030 -0.00005 0.00000 -0.00212 -0.00213 2.02817 A6 1.65843 -0.00003 0.00000 -0.00316 -0.00316 1.65527 A7 1.45290 -0.00004 0.00000 -0.00440 -0.00440 1.44851 A8 1.71349 -0.00004 0.00000 -0.00117 -0.00117 1.71232 A9 1.42581 -0.00007 0.00000 -0.00056 -0.00057 1.42525 A10 2.06395 -0.00033 0.00000 -0.00107 -0.00107 2.06289 A11 2.10766 0.00014 0.00000 -0.00050 -0.00050 2.10716 A12 2.09926 0.00018 0.00000 0.00116 0.00116 2.10042 A13 2.06197 0.00037 0.00000 0.00132 0.00132 2.06329 A14 2.10104 -0.00019 0.00000 -0.00095 -0.00096 2.10008 A15 2.10779 -0.00018 0.00000 -0.00065 -0.00065 2.10714 A16 2.09228 0.00016 0.00000 0.00082 0.00082 2.09310 A17 2.09454 -0.00010 0.00000 -0.00095 -0.00095 2.09359 A18 1.68835 0.00006 0.00000 -0.00036 -0.00036 1.68798 A19 2.15881 0.00005 0.00000 -0.00026 -0.00027 2.15854 A20 2.02835 -0.00004 0.00000 0.00053 0.00053 2.02888 A21 1.65519 -0.00005 0.00000 0.00098 0.00098 1.65616 A22 1.44778 -0.00008 0.00000 0.00198 0.00198 1.44976 A23 1.71356 -0.00005 0.00000 -0.00159 -0.00159 1.71197 A24 1.42736 -0.00003 0.00000 -0.00256 -0.00256 1.42480 A25 1.98220 0.00010 0.00000 -0.00034 -0.00034 1.98185 A26 1.91987 0.00003 0.00000 0.00157 0.00157 1.92143 A27 1.87605 -0.00006 0.00000 -0.00069 -0.00069 1.87535 A28 1.91868 -0.00006 0.00000 0.00014 0.00014 1.91882 A29 1.90435 -0.00003 0.00000 -0.00044 -0.00044 1.90391 A30 1.85806 0.00001 0.00000 -0.00027 -0.00027 1.85779 A31 1.98146 -0.00012 0.00000 0.00062 0.00062 1.98207 A32 1.92186 -0.00002 0.00000 -0.00094 -0.00094 1.92092 A33 1.87541 0.00009 0.00000 0.00033 0.00033 1.87574 A34 1.91779 0.00012 0.00000 0.00101 0.00101 1.91879 A35 1.90486 -0.00005 0.00000 -0.00095 -0.00095 1.90390 A36 1.85786 -0.00002 0.00000 -0.00014 -0.00014 1.85772 A37 1.75005 -0.00007 0.00000 -0.00367 -0.00367 1.74639 A38 1.87814 -0.00006 0.00000 -0.00058 -0.00058 1.87756 A39 1.54889 0.00006 0.00000 -0.00171 -0.00171 1.54718 A40 1.86696 0.00002 0.00000 0.00032 0.00032 1.86727 A41 2.10053 0.00001 0.00000 0.00226 0.00225 2.10278 A42 2.20142 0.00000 0.00000 0.00044 0.00043 2.20185 A43 1.90300 -0.00003 0.00000 -0.00015 -0.00014 1.90286 A44 2.35144 0.00004 0.00000 0.00050 0.00050 2.35194 A45 2.02871 0.00000 0.00000 -0.00036 -0.00036 2.02834 A46 1.88435 0.00001 0.00000 -0.00002 -0.00002 1.88434 A47 1.90296 -0.00005 0.00000 -0.00014 -0.00014 1.90282 A48 2.02818 0.00004 0.00000 0.00017 0.00017 2.02835 A49 2.35201 0.00001 0.00000 -0.00003 -0.00003 2.35198 A50 1.87704 0.00001 0.00000 0.00039 0.00039 1.87743 A51 1.74594 -0.00007 0.00000 0.00055 0.00055 1.74649 A52 1.54681 0.00007 0.00000 -0.00074 -0.00074 1.54607 A53 1.86746 0.00006 0.00000 -0.00003 -0.00002 1.86744 A54 2.20172 -0.00005 0.00000 0.00009 0.00009 2.20182 A55 2.10340 -0.00002 0.00000 -0.00012 -0.00012 2.10328 A56 1.11959 -0.00007 0.00000 0.00200 0.00200 1.12159 A57 1.12221 -0.00007 0.00000 0.00046 0.00045 1.12267 D1 -0.59084 0.00010 0.00000 0.00291 0.00291 -0.58793 D2 2.71824 0.00012 0.00000 0.00554 0.00554 2.72378 D3 2.95661 0.00000 0.00000 -0.00125 -0.00126 2.95536 D4 -0.01749 0.00002 0.00000 0.00138 0.00137 -0.01612 D5 1.15075 0.00001 0.00000 -0.00077 -0.00077 1.14998 D6 -1.82336 0.00004 0.00000 0.00186 0.00186 -1.82150 D7 1.20283 -0.00006 0.00000 -0.00318 -0.00319 1.19964 D8 -1.77128 -0.00004 0.00000 -0.00056 -0.00056 -1.77183 D9 0.56437 -0.00012 0.00000 -0.00287 -0.00287 0.56150 D10 2.72288 -0.00007 0.00000 -0.00182 -0.00182 2.72107 D11 -1.54366 -0.00005 0.00000 -0.00229 -0.00229 -1.54595 D12 -2.96953 0.00003 0.00000 0.00241 0.00240 -2.96713 D13 -0.81102 0.00009 0.00000 0.00346 0.00345 -0.80757 D14 1.20562 0.00010 0.00000 0.00299 0.00298 1.20860 D15 -1.19456 -0.00004 0.00000 -0.00098 -0.00098 -1.19554 D16 0.96395 0.00002 0.00000 0.00007 0.00008 0.96403 D17 2.98059 0.00003 0.00000 -0.00040 -0.00040 2.98020 D18 -1.62151 -0.00005 0.00000 -0.00009 -0.00009 -1.62160 D19 0.53700 0.00000 0.00000 0.00096 0.00097 0.53797 D20 2.55364 0.00002 0.00000 0.00049 0.00049 2.55414 D21 0.94083 0.00012 0.00000 0.00270 0.00270 0.94353 D22 -1.00758 0.00014 0.00000 0.00405 0.00405 -1.00353 D23 3.04644 0.00014 0.00000 0.00436 0.00437 3.05081 D24 3.05211 -0.00002 0.00000 0.00233 0.00233 3.05444 D25 1.10371 0.00001 0.00000 0.00368 0.00368 1.10739 D26 -1.12546 0.00000 0.00000 0.00400 0.00400 -1.12146 D27 -1.17957 -0.00008 0.00000 -0.00070 -0.00070 -1.18027 D28 -3.12797 -0.00006 0.00000 0.00065 0.00065 -3.12732 D29 0.92605 -0.00006 0.00000 0.00096 0.00096 0.92701 D30 -0.11369 0.00017 0.00000 0.00523 0.00523 -0.10846 D31 2.00954 -0.00002 0.00000 0.00236 0.00237 2.01191 D32 -2.21511 -0.00004 0.00000 0.00130 0.00130 -2.21381 D33 0.00133 -0.00001 0.00000 -0.00088 -0.00088 0.00045 D34 -2.97304 0.00001 0.00000 0.00108 0.00108 -2.97196 D35 2.97627 -0.00003 0.00000 -0.00366 -0.00366 2.97261 D36 0.00190 -0.00002 0.00000 -0.00170 -0.00170 0.00020 D37 0.58817 0.00001 0.00000 -0.00007 -0.00007 0.58811 D38 -2.95575 0.00004 0.00000 0.00119 0.00119 -2.95457 D39 -1.14913 0.00000 0.00000 -0.00117 -0.00117 -1.15030 D40 -1.19721 -0.00004 0.00000 -0.00333 -0.00332 -1.20054 D41 -2.72132 0.00000 0.00000 -0.00206 -0.00206 -2.72338 D42 0.01794 0.00002 0.00000 -0.00081 -0.00081 0.01713 D43 1.82457 -0.00002 0.00000 -0.00317 -0.00317 1.82140 D44 1.77648 -0.00006 0.00000 -0.00532 -0.00532 1.77116 D45 -0.56342 -0.00002 0.00000 -0.00005 -0.00005 -0.56347 D46 -2.72211 -0.00004 0.00000 -0.00118 -0.00118 -2.72329 D47 1.54488 -0.00004 0.00000 -0.00130 -0.00130 1.54358 D48 2.96576 -0.00003 0.00000 -0.00092 -0.00092 2.96484 D49 0.80707 -0.00005 0.00000 -0.00205 -0.00205 0.80501 D50 -1.20912 -0.00005 0.00000 -0.00217 -0.00217 -1.21130 D51 1.19278 0.00006 0.00000 0.00027 0.00027 1.19305 D52 -0.96591 0.00004 0.00000 -0.00086 -0.00086 -0.96678 D53 -2.98210 0.00004 0.00000 -0.00098 -0.00098 -2.98308 D54 1.61825 0.00004 0.00000 0.00106 0.00106 1.61931 D55 -0.54045 0.00001 0.00000 -0.00007 -0.00007 -0.54052 D56 -2.55664 0.00002 0.00000 -0.00019 -0.00019 -2.55682 D57 1.00111 0.00010 0.00000 0.00401 0.00401 1.00512 D58 -0.94581 0.00006 0.00000 0.00369 0.00369 -0.94211 D59 -3.05361 0.00007 0.00000 0.00392 0.00392 -3.04970 D60 -1.10884 -0.00006 0.00000 0.00306 0.00306 -1.10578 D61 -3.05575 -0.00011 0.00000 0.00274 0.00273 -3.05302 D62 1.11963 -0.00009 0.00000 0.00296 0.00296 1.12258 D63 3.12551 0.00000 0.00000 0.00258 0.00258 3.12809 D64 1.17859 -0.00004 0.00000 0.00226 0.00226 1.18085 D65 -0.92922 -0.00003 0.00000 0.00248 0.00249 -0.92673 D66 0.10507 0.00009 0.00000 0.00467 0.00467 0.10974 D67 -2.01358 -0.00007 0.00000 0.00233 0.00233 -2.01125 D68 2.21225 -0.00004 0.00000 0.00168 0.00169 2.21393 D69 -0.00001 -0.00004 0.00000 0.00134 0.00134 0.00133 D70 -2.16074 -0.00001 0.00000 0.00135 0.00135 -2.15939 D71 2.09136 -0.00003 0.00000 0.00150 0.00150 2.09286 D72 2.15933 0.00004 0.00000 0.00325 0.00325 2.16258 D73 -0.00140 0.00006 0.00000 0.00326 0.00326 0.00186 D74 -2.03248 0.00004 0.00000 0.00341 0.00341 -2.02907 D75 -2.09232 0.00000 0.00000 0.00275 0.00275 -2.08957 D76 2.03014 0.00002 0.00000 0.00276 0.00276 2.03290 D77 -0.00095 0.00000 0.00000 0.00291 0.00291 0.00196 D78 -1.95058 0.00003 0.00000 0.00228 0.00228 -1.94830 D79 1.20082 0.00005 0.00000 0.00337 0.00337 1.20419 D80 0.00649 -0.00005 0.00000 0.00027 0.00027 0.00676 D81 -3.12530 -0.00003 0.00000 0.00136 0.00136 -3.12394 D82 2.68142 0.00000 0.00000 0.00600 0.00601 2.68742 D83 -0.45037 0.00002 0.00000 0.00709 0.00709 -0.44327 D84 0.00359 0.00000 0.00000 -0.00450 -0.00450 -0.00091 D85 1.86627 -0.00004 0.00000 -0.00373 -0.00373 1.86255 D86 -1.76840 -0.00008 0.00000 -0.00388 -0.00387 -1.77227 D87 -1.86397 0.00010 0.00000 -0.00025 -0.00025 -1.86422 D88 -0.00129 0.00005 0.00000 0.00052 0.00052 -0.00077 D89 2.64722 0.00001 0.00000 0.00037 0.00037 2.64759 D90 1.77908 0.00003 0.00000 -0.00703 -0.00703 1.77205 D91 -2.64143 -0.00002 0.00000 -0.00626 -0.00626 -2.64769 D92 0.00709 -0.00005 0.00000 -0.00641 -0.00641 0.00068 D93 1.76587 -0.00004 0.00000 -0.00507 -0.00508 1.76079 D94 -1.93763 0.00003 0.00000 0.00194 0.00195 -1.93568 D95 -0.00918 0.00003 0.00000 -0.00100 -0.00099 -0.01017 D96 3.12465 0.00002 0.00000 -0.00185 -0.00185 3.12280 D97 0.00837 0.00000 0.00000 0.00132 0.00132 0.00969 D98 -3.12615 0.00001 0.00000 0.00255 0.00255 -3.12361 D99 1.95007 -0.00002 0.00000 -0.00051 -0.00051 1.94956 D100 -0.00430 -0.00003 0.00000 -0.00115 -0.00115 -0.00546 D101 -2.68621 0.00001 0.00000 -0.00108 -0.00108 -2.68730 D102 -1.20045 -0.00004 0.00000 -0.00206 -0.00206 -1.20251 D103 3.12836 -0.00004 0.00000 -0.00270 -0.00270 3.12566 D104 0.44645 0.00000 0.00000 -0.00263 -0.00263 0.44382 D105 1.93472 0.00006 0.00000 -0.00005 -0.00006 1.93466 D106 -1.76011 0.00004 0.00000 -0.00019 -0.00019 -1.76030 Item Value Threshold Converged? Maximum Force 0.001501 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.009214 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-7.828387D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336206 1.357538 0.273255 2 6 0 0.923440 0.698481 1.429363 3 6 0 0.924132 -0.698849 1.428690 4 6 0 1.337909 -1.356759 0.272589 5 6 0 2.404151 -0.760428 -0.581053 6 6 0 2.402613 0.762424 -0.581518 7 1 0 1.183375 2.444794 0.174548 8 1 0 0.457396 1.253885 2.257403 9 1 0 0.458371 -1.255199 2.256281 10 1 0 1.185131 -2.443995 0.173381 11 1 0 2.315721 -1.143631 -1.632335 12 1 0 3.394406 -1.127530 -0.190193 13 1 0 2.311451 1.144787 -1.632900 14 1 0 3.392860 1.131749 -0.192839 15 6 0 -0.293730 0.704802 -0.987705 16 6 0 -1.453080 1.140055 -0.160414 17 8 0 -2.122245 0.000513 0.328185 18 6 0 -1.452508 -1.139112 -0.159415 19 6 0 -0.293837 -0.703955 -0.987593 20 1 0 0.095141 1.349488 -1.779839 21 8 0 -1.924822 2.219980 0.157392 22 8 0 -1.923190 -2.219015 0.160060 23 1 0 0.095471 -1.348778 -1.779356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393312 0.000000 3 C 2.394486 1.397330 0.000000 4 C 2.714298 2.394561 1.393064 0.000000 5 C 2.521137 2.891832 2.496662 1.490365 0.000000 6 C 1.490644 2.497134 2.891740 2.520720 1.522853 7 H 1.102373 2.166042 3.394491 3.805956 3.512076 8 H 2.172532 1.100601 2.172044 3.395622 3.988000 9 H 3.395494 2.171853 1.100620 2.172311 3.475820 10 H 3.805844 3.394278 2.165515 1.102391 2.211239 11 H 3.293413 3.834816 3.391788 2.151808 1.122434 12 H 3.259836 3.473175 2.984427 2.120352 1.126117 13 H 2.151695 3.391639 3.833664 3.291870 2.178261 14 H 2.120861 2.986184 3.474920 3.260694 2.169929 15 C 2.161661 2.706245 3.048343 2.915583 3.096907 16 C 2.831163 2.893135 3.399700 3.769774 4.320534 17 O 3.715564 3.312997 3.313703 3.717249 4.679103 18 C 3.767943 3.397954 2.892115 2.832035 3.898077 19 C 2.914881 3.047994 2.705901 2.162592 2.729030 20 H 2.399063 3.377701 3.895840 3.616726 3.349681 21 O 3.375135 3.470658 4.272271 4.842700 5.307367 22 O 4.840270 4.269217 3.468079 3.375043 4.626296 23 H 3.616183 3.895212 3.376485 2.398790 2.666851 6 7 8 9 10 6 C 0.000000 7 H 2.211006 0.000000 8 H 3.476330 2.506710 0.000000 9 H 3.987979 4.306877 2.509084 0.000000 10 H 3.511873 4.888789 4.306630 2.505971 0.000000 11 H 2.178259 4.174186 4.932698 4.310862 2.495955 12 H 2.169957 4.217012 4.504208 3.823851 2.597337 13 H 1.122460 2.495885 4.310902 4.931487 4.172601 14 H 1.126083 2.596322 3.825644 4.506322 4.218309 15 C 2.727375 2.561297 3.375857 3.864028 3.667434 16 C 3.896961 2.960649 3.083620 3.902731 4.462846 17 O 4.677863 4.114029 3.456496 3.457448 4.115618 18 C 4.319255 4.461367 3.900663 3.082292 2.961521 19 C 3.096127 3.667063 3.863610 3.375264 2.561824 20 H 2.665529 2.490698 4.054589 4.817323 4.403823 21 O 4.625705 3.116364 3.319389 4.707633 5.605776 22 O 5.305797 5.603755 4.703942 3.315859 3.116481 23 H 3.348865 4.403688 4.816665 4.053002 2.489988 11 12 13 14 15 11 H 0.000000 12 H 1.800997 0.000000 13 H 2.288422 2.901313 0.000000 14 H 2.899954 2.259281 1.800942 0.000000 15 C 3.262129 4.194736 2.719711 3.795398 0.000000 16 C 4.646034 5.351724 4.042268 4.846056 1.489278 17 O 4.984801 5.654611 4.981252 5.653985 2.360309 18 C 4.045870 4.847025 4.642708 5.351217 2.329990 19 C 2.723748 3.797156 3.259109 4.194423 1.408758 20 H 3.341912 4.421282 2.230588 3.666188 1.092847 21 O 5.700807 6.294507 4.723049 5.439178 2.503492 22 O 4.726257 5.439747 5.697548 6.293850 3.538533 23 H 2.234550 3.668428 3.339144 4.420727 2.235035 16 17 18 19 20 16 C 0.000000 17 O 1.408924 0.000000 18 C 2.279168 1.408916 0.000000 19 C 2.329902 2.360216 1.489214 0.000000 20 H 2.250197 3.343695 3.348749 2.235081 0.000000 21 O 1.220564 2.234766 3.406897 3.538431 2.931019 22 O 3.406913 2.234769 1.220572 2.503459 4.535535 23 H 3.348623 3.343737 2.250424 1.092816 2.698266 21 22 23 21 O 0.000000 22 O 4.438996 0.000000 23 H 4.535262 2.931491 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 -1.302330 -1.357510 0.297983 2 6 0 -0.845785 -0.697377 1.436889 3 6 0 -0.847196 0.699951 1.435202 4 6 0 -1.305405 1.356785 0.295359 5 6 0 -2.403356 0.759303 -0.516248 6 6 0 -2.401081 -0.763548 -0.515637 7 1 0 -1.152864 -2.444770 0.194288 8 1 0 -0.348000 -1.251930 2.246829 9 1 0 -0.350263 1.257151 2.243875 10 1 0 -1.157090 2.444016 0.189545 11 1 0 -2.355566 1.141744 -1.570436 12 1 0 -3.378047 1.126241 -0.087910 13 1 0 -2.350185 -1.146671 -1.569459 14 1 0 -3.375483 -1.133039 -0.088929 15 6 0 0.277639 -0.704976 -1.025147 16 6 0 1.468130 -1.139055 -0.242679 17 8 0 2.155004 0.001173 0.219004 18 6 0 1.466465 1.140112 -0.243357 19 6 0 0.277051 0.703781 -1.026089 20 1 0 -0.141054 -1.350448 -1.801277 21 8 0 1.952268 -2.218515 0.057576 22 8 0 1.948536 2.220479 0.056996 23 1 0 -0.142704 1.347816 -1.802793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579496 0.8577728 0.6507478 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6014911442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000612 -0.000160 -0.000046 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515041491950E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022699 -0.000087274 0.000096110 2 6 0.000039919 -0.000113946 -0.000226353 3 6 -0.000066349 0.000256186 0.000067464 4 6 -0.000110966 -0.000103425 0.000038704 5 6 0.000021917 0.000019300 -0.000066704 6 6 -0.000046787 0.000064886 -0.000005312 7 1 -0.000089982 -0.000013408 0.000010898 8 1 0.000026562 -0.000008200 0.000013033 9 1 0.000017846 -0.000004280 0.000015943 10 1 -0.000045019 0.000008756 -0.000033187 11 1 -0.000011138 -0.000011584 0.000002853 12 1 0.000013698 -0.000001244 -0.000009312 13 1 0.000024961 0.000005142 0.000000553 14 1 -0.000001694 0.000004025 0.000017035 15 6 -0.000021362 -0.000151921 0.000119778 16 6 0.000013568 0.000010846 -0.000023179 17 8 -0.000015170 0.000008842 -0.000003832 18 6 0.000024735 -0.000023049 -0.000035666 19 6 0.000133030 0.000147471 0.000114352 20 1 0.000028664 0.000008526 -0.000066392 21 8 0.000018523 0.000016876 0.000031245 22 8 0.000006414 -0.000011517 0.000013070 23 1 0.000015931 -0.000021009 -0.000071101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256186 RMS 0.000067633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159447 RMS 0.000027471 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 15 16 17 18 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04709 0.00102 0.00290 0.00795 0.00943 Eigenvalues --- 0.01203 0.01267 0.01561 0.01572 0.01622 Eigenvalues --- 0.02050 0.02153 0.02250 0.02920 0.03021 Eigenvalues --- 0.03277 0.03312 0.03424 0.03485 0.03597 Eigenvalues --- 0.03705 0.03817 0.04493 0.04586 0.05271 Eigenvalues --- 0.05861 0.06434 0.06864 0.07092 0.07109 Eigenvalues --- 0.08349 0.09618 0.10438 0.10528 0.10577 Eigenvalues --- 0.13291 0.14604 0.16512 0.17008 0.22747 Eigenvalues --- 0.25057 0.25777 0.30288 0.30676 0.32147 Eigenvalues --- 0.32235 0.33818 0.34106 0.34827 0.34935 Eigenvalues --- 0.35931 0.36495 0.37665 0.38193 0.39875 Eigenvalues --- 0.41006 0.41543 0.47970 0.52085 0.57025 Eigenvalues --- 0.68351 1.18467 1.193021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.45398 0.43699 0.23089 0.20723 0.18317 D91 D101 D37 D86 A57 1 -0.15253 -0.13635 -0.13426 0.12489 0.12252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05580 -0.11217 -0.00005 -0.04709 2 R2 0.02019 -0.02297 -0.00001 0.00102 3 R3 0.00624 -0.00698 0.00001 0.00290 4 R4 -0.23156 0.45398 -0.00001 0.00795 5 R5 0.11161 0.23089 0.00001 0.00943 6 R6 -0.03193 0.06089 -0.00004 0.01203 7 R7 -0.00247 0.00438 -0.00002 0.01267 8 R8 0.05205 -0.09665 0.00002 0.01561 9 R9 -0.00247 0.00347 -0.00001 0.01572 10 R10 0.01818 -0.00371 0.00000 0.01622 11 R11 0.00625 -0.00823 -0.00002 0.02050 12 R12 -0.23368 0.43699 0.00000 0.02153 13 R13 0.09435 0.20723 -0.00001 0.02250 14 R14 0.00067 0.00950 0.00002 0.02920 15 R15 -0.00196 -0.00063 -0.00003 0.03021 16 R16 -0.00242 0.00273 -0.00003 0.03277 17 R17 -0.00193 -0.00096 0.00002 0.03312 18 R18 -0.00243 0.00360 0.00001 0.03424 19 R19 0.00559 -0.01021 0.00000 0.03485 20 R20 0.06484 -0.09437 -0.00002 0.03597 21 R21 0.01728 -0.01243 -0.00004 0.03705 22 R22 -0.00160 0.00666 0.00004 0.03817 23 R23 0.00071 -0.00144 0.00004 0.04493 24 R24 -0.00192 0.00592 0.00000 0.04586 25 R25 0.00508 -0.00307 0.00002 0.05271 26 R26 0.00071 -0.00130 0.00007 0.05861 27 R27 0.01531 -0.01772 0.00001 0.06434 28 A1 -0.04628 0.02252 -0.00002 0.06864 29 A2 -0.01013 0.00380 0.00000 0.07092 30 A3 0.13263 -0.03973 -0.00002 0.07109 31 A4 0.12738 -0.06913 -0.00009 0.08349 32 A5 -0.00581 0.03037 -0.00002 0.09618 33 A6 0.02012 -0.06012 0.00004 0.10438 34 A7 0.01982 -0.04883 0.00000 0.10528 35 A8 0.00337 -0.04559 -0.00002 0.10577 36 A9 0.00750 -0.01403 -0.00001 0.13291 37 A10 -0.01971 0.03310 0.00003 0.14604 38 A11 -0.00531 0.00759 0.00006 0.16512 39 A12 0.02685 -0.04019 0.00005 0.17008 40 A13 -0.02350 0.02194 -0.00008 0.22747 41 A14 0.02865 -0.03168 -0.00001 0.25057 42 A15 -0.00331 0.01269 0.00011 0.25777 43 A16 -0.04159 0.01273 0.00009 0.30288 44 A17 -0.01547 0.04139 -0.00007 0.30676 45 A18 0.13050 -0.03960 0.00000 0.32147 46 A19 0.12836 -0.06756 -0.00001 0.32235 47 A20 -0.00511 0.00209 0.00001 0.33818 48 A21 0.00655 -0.06386 0.00004 0.34106 49 A22 -0.00762 -0.04983 -0.00002 0.34827 50 A23 0.01935 -0.04206 -0.00004 0.34935 51 A24 0.03452 -0.02476 0.00005 0.35931 52 A25 -0.01995 0.02327 0.00002 0.36495 53 A26 0.00390 0.00005 0.00000 0.37665 54 A27 0.00378 -0.01396 -0.00005 0.38193 55 A28 0.00436 0.00722 -0.00002 0.39875 56 A29 0.00539 -0.02172 0.00000 0.41006 57 A30 0.00403 0.00308 0.00003 0.41543 58 A31 -0.01771 0.01199 0.00016 0.47970 59 A32 0.00230 0.01368 -0.00004 0.52085 60 A33 0.00408 -0.01866 0.00002 0.57025 61 A34 0.00397 0.00422 -0.00019 0.68351 62 A35 0.00440 -0.01398 0.00000 1.18467 63 A36 0.00439 0.00121 0.00001 1.19302 64 A37 0.01341 -0.05646 0.000001000.00000 65 A38 -0.01785 -0.01430 0.000001000.00000 66 A39 0.16678 -0.09025 0.000001000.00000 67 A40 -0.01160 0.02679 0.000001000.00000 68 A41 -0.01931 0.03188 0.000001000.00000 69 A42 -0.05651 0.02354 0.000001000.00000 70 A43 0.00704 -0.01913 0.000001000.00000 71 A44 -0.00470 0.01435 0.000001000.00000 72 A45 -0.00237 0.00484 0.000001000.00000 73 A46 0.00822 -0.00529 0.000001000.00000 74 A47 0.00632 -0.01209 0.000001000.00000 75 A48 -0.00205 0.00385 0.000001000.00000 76 A49 -0.00432 0.00844 0.000001000.00000 77 A50 0.01642 -0.00745 0.000001000.00000 78 A51 -0.01219 -0.04078 0.000001000.00000 79 A52 0.15890 -0.09356 0.000001000.00000 80 A53 -0.00993 0.01043 0.000001000.00000 81 A54 -0.06902 0.03688 0.000001000.00000 82 A55 -0.00886 0.02604 0.000001000.00000 83 A56 -0.16048 0.12047 0.000001000.00000 84 A57 -0.15406 0.12252 0.000001000.00000 85 D1 -0.16049 0.10798 0.000001000.00000 86 D2 -0.17521 0.10850 0.000001000.00000 87 D3 0.01695 -0.05936 0.000001000.00000 88 D4 0.00222 -0.05884 0.000001000.00000 89 D5 -0.06685 0.01830 0.000001000.00000 90 D6 -0.08157 0.01881 0.000001000.00000 91 D7 -0.07624 0.00646 0.000001000.00000 92 D8 -0.09096 0.00698 0.000001000.00000 93 D9 0.15386 -0.12235 0.000001000.00000 94 D10 0.14791 -0.09754 0.000001000.00000 95 D11 0.15658 -0.09931 0.000001000.00000 96 D12 -0.01761 0.03302 0.000001000.00000 97 D13 -0.02356 0.05782 0.000001000.00000 98 D14 -0.01489 0.05606 0.000001000.00000 99 D15 -0.00444 -0.04406 0.000001000.00000 100 D16 -0.01039 -0.01926 0.000001000.00000 101 D17 -0.00172 -0.02102 0.000001000.00000 102 D18 0.00289 -0.01625 0.000001000.00000 103 D19 -0.00306 0.00855 0.000001000.00000 104 D20 0.00561 0.00678 0.000001000.00000 105 D21 0.01036 0.00139 0.000001000.00000 106 D22 0.02320 -0.00026 0.000001000.00000 107 D23 0.02383 0.01210 0.000001000.00000 108 D24 -0.01057 0.00627 0.000001000.00000 109 D25 0.00227 0.00462 0.000001000.00000 110 D26 0.00290 0.01697 0.000001000.00000 111 D27 -0.01183 0.01738 0.000001000.00000 112 D28 0.00100 0.01573 0.000001000.00000 113 D29 0.00163 0.02808 0.000001000.00000 114 D30 0.02095 0.01898 0.000001000.00000 115 D31 0.01173 -0.00616 0.000001000.00000 116 D32 -0.00048 0.03954 0.000001000.00000 117 D33 0.00055 0.01606 0.000001000.00000 118 D34 -0.01114 -0.00479 0.000001000.00000 119 D35 0.01198 0.02035 0.000001000.00000 120 D36 0.00030 -0.00051 0.000001000.00000 121 D37 0.16144 -0.13426 0.000001000.00000 122 D38 -0.01586 0.02548 0.000001000.00000 123 D39 0.08398 -0.03814 0.000001000.00000 124 D40 0.11125 -0.02454 0.000001000.00000 125 D41 0.17639 -0.11778 0.000001000.00000 126 D42 -0.00091 0.04196 0.000001000.00000 127 D43 0.09893 -0.02166 0.000001000.00000 128 D44 0.12620 -0.00806 0.000001000.00000 129 D45 -0.15481 0.11562 0.000001000.00000 130 D46 -0.14895 0.08909 0.000001000.00000 131 D47 -0.15787 0.09316 0.000001000.00000 132 D48 0.01805 -0.04707 0.000001000.00000 133 D49 0.02391 -0.07360 0.000001000.00000 134 D50 0.01499 -0.06953 0.000001000.00000 135 D51 -0.00628 0.03334 0.000001000.00000 136 D52 -0.00041 0.00681 0.000001000.00000 137 D53 -0.00933 0.01088 0.000001000.00000 138 D54 -0.01845 0.00825 0.000001000.00000 139 D55 -0.01259 -0.01828 0.000001000.00000 140 D56 -0.02150 -0.01421 0.000001000.00000 141 D57 -0.04714 -0.01781 0.000001000.00000 142 D58 -0.03645 -0.01013 0.000001000.00000 143 D59 -0.05698 -0.01556 0.000001000.00000 144 D60 -0.02814 -0.01202 0.000001000.00000 145 D61 -0.01744 -0.00434 0.000001000.00000 146 D62 -0.03797 -0.00978 0.000001000.00000 147 D63 -0.02754 0.00605 0.000001000.00000 148 D64 -0.01684 0.01373 0.000001000.00000 149 D65 -0.03738 0.00830 0.000001000.00000 150 D66 -0.06040 -0.02305 0.000001000.00000 151 D67 -0.03797 0.01448 0.000001000.00000 152 D68 -0.02701 -0.00452 0.000001000.00000 153 D69 -0.00095 0.01115 0.000001000.00000 154 D70 0.00589 -0.01877 0.000001000.00000 155 D71 -0.00419 -0.01456 0.000001000.00000 156 D72 -0.00703 0.03372 0.000001000.00000 157 D73 -0.00019 0.00380 0.000001000.00000 158 D74 -0.01027 0.00801 0.000001000.00000 159 D75 0.00341 0.02900 0.000001000.00000 160 D76 0.01024 -0.00092 0.000001000.00000 161 D77 0.00017 0.00329 0.000001000.00000 162 D78 0.01424 -0.02823 0.000001000.00000 163 D79 0.01800 -0.03547 0.000001000.00000 164 D80 -0.00353 -0.05806 0.000001000.00000 165 D81 0.00024 -0.06530 0.000001000.00000 166 D82 -0.18662 0.10540 0.000001000.00000 167 D83 -0.18286 0.09815 0.000001000.00000 168 D84 0.01418 0.01226 0.000001000.00000 169 D85 0.00304 -0.03242 0.000001000.00000 170 D86 -0.17716 0.12489 0.000001000.00000 171 D87 0.01136 0.07054 0.000001000.00000 172 D88 0.00022 0.02586 0.000001000.00000 173 D89 -0.17998 0.18317 0.000001000.00000 174 D90 0.19409 -0.10785 0.000001000.00000 175 D91 0.18295 -0.15253 0.000001000.00000 176 D92 0.00275 0.00478 0.000001000.00000 177 D93 0.11309 -0.11655 0.000001000.00000 178 D94 -0.09204 0.08188 0.000001000.00000 179 D95 0.00541 0.06705 0.000001000.00000 180 D96 0.00240 0.07289 0.000001000.00000 181 D97 -0.00529 -0.05082 0.000001000.00000 182 D98 0.00015 -0.07049 0.000001000.00000 183 D99 0.01307 -0.00693 0.000001000.00000 184 D100 0.00316 0.01429 0.000001000.00000 185 D101 0.19153 -0.13635 0.000001000.00000 186 D102 0.00623 0.01786 0.000001000.00000 187 D103 -0.00369 0.03908 0.000001000.00000 188 D104 0.18469 -0.11157 0.000001000.00000 189 D105 0.12612 -0.07239 0.000001000.00000 190 D106 -0.07962 0.10088 0.000001000.00000 RFO step: Lambda0=4.906745567D-08 Lambda=-1.19545174D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089526 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00015 0.00000 -0.00056 -0.00056 2.63242 R2 2.81691 -0.00004 0.00000 -0.00022 -0.00022 2.81669 R3 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08318 R4 4.08495 -0.00006 0.00000 0.00059 0.00059 4.08553 R5 4.53357 -0.00001 0.00000 0.00052 0.00052 4.53409 R6 2.64057 -0.00016 0.00000 -0.00017 -0.00017 2.64040 R7 2.07983 -0.00001 0.00000 0.00005 0.00005 2.07989 R8 2.63251 0.00007 0.00000 0.00004 0.00004 2.63255 R9 2.07987 0.00001 0.00000 0.00001 0.00001 2.07988 R10 2.81638 0.00006 0.00000 0.00042 0.00042 2.81680 R11 2.08322 0.00000 0.00000 0.00002 0.00002 2.08323 R12 4.08671 -0.00010 0.00000 -0.00071 -0.00071 4.08600 R13 4.53306 -0.00002 0.00000 -0.00023 -0.00023 4.53283 R14 2.87777 0.00001 0.00000 0.00022 0.00022 2.87799 R15 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R16 2.12805 0.00001 0.00000 -0.00001 -0.00001 2.12805 R17 2.12114 0.00000 0.00000 -0.00006 -0.00006 2.12108 R18 2.12799 0.00001 0.00000 0.00006 0.00006 2.12805 R19 2.81433 -0.00001 0.00000 -0.00008 -0.00008 2.81425 R20 2.66217 -0.00011 0.00000 -0.00039 -0.00039 2.66178 R21 2.06518 0.00006 0.00000 0.00015 0.00015 2.06533 R22 2.66248 -0.00001 0.00000 0.00004 0.00004 2.66252 R23 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R24 2.66247 0.00001 0.00000 0.00004 0.00004 2.66250 R25 2.81421 -0.00002 0.00000 0.00010 0.00010 2.81431 R26 2.30655 0.00001 0.00000 -0.00001 -0.00001 2.30654 R27 2.06512 0.00006 0.00000 0.00023 0.00023 2.06535 A1 2.09312 0.00002 0.00000 -0.00021 -0.00021 2.09291 A2 2.09411 -0.00002 0.00000 -0.00028 -0.00028 2.09383 A3 1.68888 -0.00002 0.00000 -0.00002 -0.00002 1.68887 A4 2.15947 0.00000 0.00000 0.00001 0.00001 2.15948 A5 2.02817 0.00000 0.00000 0.00090 0.00090 2.02907 A6 1.65527 0.00001 0.00000 0.00003 0.00003 1.65531 A7 1.44851 -0.00001 0.00000 -0.00033 -0.00033 1.44818 A8 1.71232 -0.00001 0.00000 -0.00106 -0.00106 1.71126 A9 1.42525 -0.00001 0.00000 -0.00037 -0.00037 1.42487 A10 2.06289 0.00008 0.00000 0.00040 0.00040 2.06329 A11 2.10716 -0.00003 0.00000 0.00000 0.00000 2.10716 A12 2.10042 -0.00005 0.00000 -0.00033 -0.00033 2.10009 A13 2.06329 -0.00004 0.00000 -0.00010 -0.00010 2.06319 A14 2.10008 0.00002 0.00000 0.00012 0.00012 2.10020 A15 2.10714 0.00002 0.00000 0.00005 0.00005 2.10719 A16 2.09310 -0.00002 0.00000 -0.00003 -0.00003 2.09307 A17 2.09359 0.00003 0.00000 0.00024 0.00024 2.09384 A18 1.68798 -0.00001 0.00000 0.00021 0.00021 1.68819 A19 2.15854 0.00001 0.00000 0.00026 0.00026 2.15881 A20 2.02888 0.00000 0.00000 0.00008 0.00007 2.02895 A21 1.65616 0.00000 0.00000 -0.00058 -0.00058 1.65558 A22 1.44976 -0.00001 0.00000 -0.00031 -0.00031 1.44946 A23 1.71197 -0.00001 0.00000 -0.00040 -0.00040 1.71157 A24 1.42480 -0.00002 0.00000 -0.00069 -0.00069 1.42411 A25 1.98185 -0.00003 0.00000 0.00014 0.00014 1.98199 A26 1.92143 0.00000 0.00000 -0.00018 -0.00018 1.92125 A27 1.87535 0.00001 0.00000 0.00010 0.00010 1.87545 A28 1.91882 0.00002 0.00000 0.00010 0.00010 1.91892 A29 1.90391 0.00000 0.00000 -0.00013 -0.00013 1.90377 A30 1.85779 -0.00001 0.00000 -0.00004 -0.00004 1.85775 A31 1.98207 -0.00002 0.00000 -0.00014 -0.00014 1.98193 A32 1.92092 0.00002 0.00000 0.00041 0.00041 1.92133 A33 1.87574 0.00000 0.00000 -0.00025 -0.00025 1.87549 A34 1.91879 0.00000 0.00000 0.00010 0.00010 1.91889 A35 1.90390 0.00001 0.00000 -0.00010 -0.00010 1.90380 A36 1.85772 -0.00001 0.00000 -0.00001 -0.00001 1.85770 A37 1.74639 -0.00003 0.00000 -0.00096 -0.00096 1.74542 A38 1.87756 0.00001 0.00000 0.00017 0.00017 1.87773 A39 1.54718 0.00001 0.00000 -0.00004 -0.00004 1.54714 A40 1.86727 0.00002 0.00000 0.00017 0.00017 1.86745 A41 2.10278 -0.00001 0.00000 0.00052 0.00052 2.10329 A42 2.20185 0.00000 0.00000 -0.00030 -0.00030 2.20156 A43 1.90286 0.00000 0.00000 -0.00009 -0.00009 1.90277 A44 2.35194 0.00000 0.00000 0.00005 0.00005 2.35199 A45 2.02834 0.00001 0.00000 0.00004 0.00004 2.02839 A46 1.88434 -0.00002 0.00000 -0.00002 -0.00002 1.88432 A47 1.90282 0.00000 0.00000 -0.00005 -0.00005 1.90277 A48 2.02835 0.00000 0.00000 0.00003 0.00003 2.02838 A49 2.35198 0.00000 0.00000 0.00002 0.00002 2.35200 A50 1.87743 0.00001 0.00000 0.00001 0.00001 1.87744 A51 1.74649 -0.00003 0.00000 0.00021 0.00021 1.74670 A52 1.54607 0.00002 0.00000 0.00016 0.00016 1.54623 A53 1.86744 0.00001 0.00000 -0.00002 -0.00002 1.86742 A54 2.20182 0.00001 0.00000 0.00013 0.00013 2.20195 A55 2.10328 -0.00002 0.00000 -0.00031 -0.00031 2.10296 A56 1.12159 -0.00002 0.00000 0.00006 0.00006 1.12165 A57 1.12267 -0.00004 0.00000 -0.00025 -0.00025 1.12242 D1 -0.58793 -0.00001 0.00000 -0.00029 -0.00029 -0.58822 D2 2.72378 -0.00001 0.00000 -0.00074 -0.00074 2.72304 D3 2.95536 -0.00003 0.00000 -0.00164 -0.00163 2.95372 D4 -0.01612 -0.00003 0.00000 -0.00209 -0.00209 -0.01821 D5 1.14998 -0.00001 0.00000 -0.00030 -0.00030 1.14967 D6 -1.82150 -0.00001 0.00000 -0.00076 -0.00076 -1.82225 D7 1.19964 -0.00001 0.00000 -0.00091 -0.00091 1.19873 D8 -1.77183 0.00000 0.00000 -0.00136 -0.00136 -1.77319 D9 0.56150 -0.00001 0.00000 0.00149 0.00149 0.56299 D10 2.72107 0.00000 0.00000 0.00183 0.00182 2.72289 D11 -1.54595 0.00000 0.00000 0.00188 0.00188 -1.54407 D12 -2.96713 0.00001 0.00000 0.00254 0.00254 -2.96459 D13 -0.80757 0.00001 0.00000 0.00288 0.00288 -0.80469 D14 1.20860 0.00001 0.00000 0.00293 0.00293 1.21153 D15 -1.19554 0.00001 0.00000 0.00153 0.00153 -1.19401 D16 0.96403 0.00001 0.00000 0.00187 0.00187 0.96589 D17 2.98020 0.00001 0.00000 0.00192 0.00192 2.98212 D18 -1.62160 0.00000 0.00000 0.00173 0.00173 -1.61987 D19 0.53797 0.00000 0.00000 0.00206 0.00206 0.54003 D20 2.55414 0.00000 0.00000 0.00212 0.00212 2.55626 D21 0.94353 0.00001 0.00000 0.00066 0.00066 0.94419 D22 -1.00353 0.00000 0.00000 0.00081 0.00081 -1.00272 D23 3.05081 0.00000 0.00000 0.00110 0.00110 3.05191 D24 3.05444 0.00003 0.00000 0.00044 0.00044 3.05489 D25 1.10739 0.00002 0.00000 0.00059 0.00059 1.10798 D26 -1.12146 0.00002 0.00000 0.00089 0.00089 -1.12057 D27 -1.18027 0.00003 0.00000 0.00119 0.00119 -1.17908 D28 -3.12732 0.00002 0.00000 0.00134 0.00134 -3.12599 D29 0.92701 0.00002 0.00000 0.00163 0.00163 0.92864 D30 -0.10846 0.00000 0.00000 0.00132 0.00132 -0.10714 D31 2.01191 0.00002 0.00000 0.00083 0.00083 2.01274 D32 -2.21381 0.00003 0.00000 0.00191 0.00191 -2.21190 D33 0.00045 0.00000 0.00000 -0.00039 -0.00039 0.00006 D34 -2.97196 0.00000 0.00000 -0.00086 -0.00086 -2.97282 D35 2.97261 0.00000 0.00000 0.00010 0.00010 2.97271 D36 0.00020 0.00000 0.00000 -0.00038 -0.00038 -0.00018 D37 0.58811 -0.00001 0.00000 -0.00041 -0.00041 0.58770 D38 -2.95457 0.00001 0.00000 0.00043 0.00043 -2.95413 D39 -1.15030 0.00001 0.00000 0.00015 0.00015 -1.15014 D40 -1.20054 0.00002 0.00000 -0.00015 -0.00015 -1.20069 D41 -2.72338 -0.00001 0.00000 0.00008 0.00008 -2.72331 D42 0.01713 0.00002 0.00000 0.00092 0.00092 0.01805 D43 1.82140 0.00001 0.00000 0.00064 0.00064 1.82204 D44 1.77116 0.00002 0.00000 0.00034 0.00034 1.77149 D45 -0.56347 0.00002 0.00000 0.00171 0.00171 -0.56176 D46 -2.72329 0.00001 0.00000 0.00161 0.00161 -2.72168 D47 1.54358 0.00001 0.00000 0.00170 0.00170 1.54528 D48 2.96484 -0.00001 0.00000 0.00086 0.00086 2.96570 D49 0.80501 -0.00002 0.00000 0.00076 0.00076 0.80577 D50 -1.21130 -0.00002 0.00000 0.00085 0.00085 -1.21045 D51 1.19305 0.00000 0.00000 0.00160 0.00160 1.19465 D52 -0.96678 -0.00001 0.00000 0.00150 0.00150 -0.96528 D53 -2.98308 -0.00001 0.00000 0.00159 0.00159 -2.98150 D54 1.61931 0.00001 0.00000 0.00183 0.00183 1.62114 D55 -0.54052 0.00001 0.00000 0.00173 0.00173 -0.53879 D56 -2.55682 0.00001 0.00000 0.00182 0.00182 -2.55501 D57 1.00512 -0.00004 0.00000 0.00032 0.00032 1.00544 D58 -0.94211 -0.00004 0.00000 0.00025 0.00025 -0.94186 D59 -3.04970 -0.00003 0.00000 0.00053 0.00053 -3.04917 D60 -1.10578 -0.00002 0.00000 0.00042 0.00042 -1.10536 D61 -3.05302 -0.00002 0.00000 0.00035 0.00035 -3.05267 D62 1.12258 0.00000 0.00000 0.00063 0.00063 1.12321 D63 3.12809 -0.00002 0.00000 0.00053 0.00053 3.12862 D64 1.18085 -0.00002 0.00000 0.00046 0.00046 1.18131 D65 -0.92673 0.00000 0.00000 0.00074 0.00074 -0.92599 D66 0.10974 -0.00003 0.00000 0.00064 0.00064 0.11038 D67 -2.01125 0.00000 0.00000 0.00082 0.00082 -2.01042 D68 2.21393 -0.00001 0.00000 0.00053 0.00053 2.21446 D69 0.00133 0.00000 0.00000 -0.00208 -0.00208 -0.00076 D70 -2.15939 0.00000 0.00000 -0.00259 -0.00259 -2.16198 D71 2.09286 -0.00001 0.00000 -0.00257 -0.00257 2.09029 D72 2.16258 0.00000 0.00000 -0.00214 -0.00214 2.16044 D73 0.00186 -0.00001 0.00000 -0.00265 -0.00265 -0.00079 D74 -2.02907 -0.00001 0.00000 -0.00263 -0.00263 -2.03170 D75 -2.08957 0.00000 0.00000 -0.00221 -0.00221 -2.09177 D76 2.03290 -0.00001 0.00000 -0.00271 -0.00271 2.03018 D77 0.00196 -0.00001 0.00000 -0.00269 -0.00269 -0.00073 D78 -1.94830 -0.00001 0.00000 -0.00041 -0.00041 -1.94871 D79 1.20419 -0.00002 0.00000 -0.00122 -0.00122 1.20297 D80 0.00676 -0.00001 0.00000 -0.00056 -0.00056 0.00620 D81 -3.12394 -0.00002 0.00000 -0.00136 -0.00136 -3.12530 D82 2.68742 0.00000 0.00000 0.00009 0.00009 2.68752 D83 -0.44327 -0.00001 0.00000 -0.00071 -0.00071 -0.44398 D84 -0.00091 0.00002 0.00000 -0.00062 -0.00062 -0.00152 D85 1.86255 -0.00001 0.00000 -0.00039 -0.00039 1.86216 D86 -1.77227 -0.00002 0.00000 -0.00090 -0.00090 -1.77318 D87 -1.86422 0.00004 0.00000 0.00033 0.00033 -1.86390 D88 -0.00077 0.00001 0.00000 0.00056 0.00056 -0.00021 D89 2.64759 0.00000 0.00000 0.00004 0.00004 2.64763 D90 1.77205 0.00003 0.00000 -0.00067 -0.00067 1.77138 D91 -2.64769 0.00000 0.00000 -0.00044 -0.00044 -2.64812 D92 0.00068 -0.00001 0.00000 -0.00095 -0.00095 -0.00028 D93 1.76079 -0.00003 0.00000 -0.00110 -0.00110 1.75969 D94 -1.93568 -0.00001 0.00000 -0.00011 -0.00011 -1.93580 D95 -0.01017 0.00001 0.00000 0.00032 0.00032 -0.00985 D96 3.12280 0.00001 0.00000 0.00095 0.00095 3.12375 D97 0.00969 0.00000 0.00000 0.00003 0.00003 0.00972 D98 -3.12361 -0.00001 0.00000 0.00005 0.00005 -3.12355 D99 1.94956 -0.00001 0.00000 -0.00029 -0.00029 1.94927 D100 -0.00546 -0.00001 0.00000 -0.00038 -0.00038 -0.00584 D101 -2.68730 0.00000 0.00000 -0.00004 -0.00004 -2.68734 D102 -1.20251 0.00000 0.00000 -0.00032 -0.00032 -1.20283 D103 3.12566 0.00001 0.00000 -0.00041 -0.00041 3.12525 D104 0.44382 0.00001 0.00000 -0.00007 -0.00007 0.44375 D105 1.93466 0.00003 0.00000 0.00018 0.00018 1.93484 D106 -1.76030 0.00003 0.00000 -0.00031 -0.00031 -1.76061 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004548 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-5.732119D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335926 1.357723 0.273309 2 6 0 0.923269 0.698591 1.429054 3 6 0 0.924176 -0.698650 1.428800 4 6 0 1.337809 -1.356732 0.272717 5 6 0 2.403530 -0.759999 -0.581683 6 6 0 2.402828 0.762968 -0.580892 7 1 0 1.181267 2.444689 0.174300 8 1 0 0.457316 1.253868 2.257269 9 1 0 0.459125 -1.254940 2.256837 10 1 0 1.184952 -2.443951 0.173354 11 1 0 2.313673 -1.142390 -1.633132 12 1 0 3.394103 -1.127824 -0.192323 13 1 0 2.313445 1.146340 -1.632024 14 1 0 3.392771 1.131330 -0.190432 15 6 0 -0.293536 0.703981 -0.988274 16 6 0 -1.452418 1.139971 -0.160790 17 8 0 -2.121970 0.000773 0.328145 18 6 0 -1.452585 -1.139216 -0.159146 19 6 0 -0.293728 -0.704572 -0.987427 20 1 0 0.095938 1.348014 -1.780751 21 8 0 -1.923161 2.220183 0.157533 22 8 0 -1.923612 -2.218896 0.160560 23 1 0 0.095243 -1.350016 -1.779015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.394445 1.397242 0.000000 4 C 2.714456 2.394434 1.393087 0.000000 5 C 2.521018 2.891665 2.496857 1.490588 0.000000 6 C 1.490527 2.496623 2.891643 2.521120 1.522967 7 H 1.102370 2.165602 3.394179 3.805916 3.512188 8 H 2.172290 1.100629 2.171784 3.395430 3.987864 9 H 3.395463 2.171851 1.100625 2.172367 3.476044 10 H 3.805983 3.394236 2.165693 1.102399 2.211495 11 H 3.292577 3.833982 3.391612 2.151863 1.122426 12 H 3.260497 3.474144 2.985425 2.120614 1.126113 13 H 2.151864 3.391647 3.834410 3.293216 2.178407 14 H 2.120594 2.984701 3.473427 3.260035 2.169976 15 C 2.161971 2.706311 3.048351 2.915120 3.095597 16 C 2.830321 2.892457 3.399342 3.769194 4.319186 17 O 3.715019 3.312466 3.313555 3.716984 4.678324 18 C 3.767959 3.397734 2.892173 2.831982 3.897688 19 C 2.915182 3.047840 2.705823 2.162219 2.728169 20 H 2.399338 3.377732 3.895642 3.615885 3.347605 21 O 3.373262 3.469030 4.271187 4.841644 5.305486 22 O 4.840403 4.269138 3.468354 3.375319 4.626389 23 H 3.617067 3.895398 3.376609 2.398671 2.666442 6 7 8 9 10 6 C 0.000000 7 H 2.211495 0.000000 8 H 3.475796 2.506177 0.000000 9 H 3.987812 4.306472 2.508808 0.000000 10 H 3.512327 4.888642 4.306509 2.506288 0.000000 11 H 2.178427 4.173283 4.931869 4.310902 2.496290 12 H 2.169956 4.218282 4.505294 3.824740 2.597356 13 H 1.122426 2.496067 4.310845 4.932331 4.174096 14 H 1.126116 2.597825 3.824023 4.504407 4.217752 15 C 2.727603 2.560603 3.376345 3.864533 3.666713 16 C 3.896349 2.958187 3.083353 3.903141 4.462272 17 O 4.677722 4.111906 3.456079 3.458138 4.115383 18 C 4.319767 4.460128 3.900466 3.083018 2.961333 19 C 3.096830 3.666479 3.863626 3.375640 2.561123 20 H 2.665272 2.490554 4.055251 4.817612 4.402667 21 O 4.624167 3.112581 3.318031 4.707318 5.604888 22 O 5.306538 5.602633 4.703732 3.316780 3.116727 23 H 3.350395 4.403939 4.816939 4.053339 2.489158 11 12 13 14 15 11 H 0.000000 12 H 1.800963 0.000000 13 H 2.288729 2.900410 0.000000 14 H 2.900971 2.259154 1.800932 0.000000 15 C 3.259213 4.193773 2.721479 3.795792 0.000000 16 C 4.643318 5.350948 4.043055 4.845287 1.489236 17 O 4.982806 5.654350 4.982720 5.653269 2.360218 18 C 4.044422 4.846815 4.645011 5.351059 2.329855 19 C 2.721610 3.796239 3.261707 4.194760 1.408553 20 H 3.338001 4.419362 2.231620 3.666765 1.092927 21 O 5.697731 6.293238 4.722763 5.437445 2.503481 22 O 4.725546 5.439950 5.700072 6.293738 3.538386 23 H 2.232896 3.667347 3.342726 4.422031 2.235022 16 17 18 19 20 16 C 0.000000 17 O 1.408946 0.000000 18 C 2.279188 1.408937 0.000000 19 C 2.329855 2.360235 1.489267 0.000000 20 H 2.250547 3.343893 3.348707 2.234795 0.000000 21 O 1.220568 2.234819 3.406947 3.538386 2.931618 22 O 3.406945 2.234807 1.220568 2.503512 4.535429 23 H 3.348722 3.343769 2.250375 1.092936 2.698030 21 22 23 21 O 0.000000 22 O 4.439080 0.000000 23 H 4.535471 2.931328 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 -1.302733 -1.356899 0.297987 2 6 0 -0.845856 -0.697037 1.436554 3 6 0 -0.846632 0.700205 1.435381 4 6 0 -1.304363 1.357555 0.295617 5 6 0 -2.402223 0.760378 -0.516748 6 6 0 -2.401644 -0.762588 -0.514946 7 1 0 -1.152107 -2.443952 0.193844 8 1 0 -0.348445 -1.251811 2.246611 9 1 0 -0.350016 1.256996 2.244537 10 1 0 -1.155332 2.444687 0.189706 11 1 0 -2.352840 1.142045 -1.571135 12 1 0 -3.377047 1.128593 -0.089822 13 1 0 -2.352801 -1.146683 -1.568476 14 1 0 -3.375871 -1.130559 -0.086443 15 6 0 0.277060 -0.704220 -1.025788 16 6 0 1.466870 -1.139796 -0.243199 17 8 0 2.154851 -0.000352 0.218841 18 6 0 1.467331 1.139392 -0.243117 19 6 0 0.277426 0.704333 -1.025910 20 1 0 -0.142677 -1.348740 -1.802257 21 8 0 1.949401 -2.219852 0.057517 22 8 0 1.950417 2.219228 0.057496 23 1 0 -0.141642 1.349290 -1.802390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578961 0.8579918 0.6508760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6172867766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 -0.000017 0.000333 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047061728E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006629 0.000046665 -0.000102281 2 6 -0.000054349 -0.000110509 0.000109607 3 6 0.000019499 0.000073477 0.000016533 4 6 -0.000017854 -0.000006325 -0.000037530 5 6 -0.000034208 -0.000010120 0.000023762 6 6 0.000011480 -0.000014759 -0.000016104 7 1 -0.000003535 0.000004541 -0.000009233 8 1 0.000001604 0.000002781 0.000005538 9 1 0.000000626 0.000001330 -0.000000194 10 1 -0.000011561 0.000024635 -0.000009991 11 1 -0.000003905 0.000000213 -0.000000006 12 1 -0.000001054 -0.000001006 -0.000002385 13 1 0.000000862 0.000000576 -0.000001680 14 1 -0.000000225 -0.000000454 0.000000834 15 6 0.000014332 0.000012973 0.000026345 16 6 0.000019675 0.000010932 0.000004343 17 8 -0.000014390 0.000002015 -0.000014851 18 6 0.000015614 -0.000009873 -0.000015014 19 6 0.000049717 -0.000061605 0.000036537 20 1 -0.000006015 0.000005313 -0.000006822 21 8 0.000000129 0.000006574 0.000004867 22 8 0.000009768 -0.000002904 0.000012002 23 1 -0.000002842 0.000025529 -0.000024275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110509 RMS 0.000030223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118622 RMS 0.000012342 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 15 16 17 18 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04589 0.00118 0.00328 0.00838 0.00945 Eigenvalues --- 0.01177 0.01261 0.01521 0.01566 0.01622 Eigenvalues --- 0.02031 0.02149 0.02246 0.02922 0.02984 Eigenvalues --- 0.03267 0.03312 0.03420 0.03483 0.03597 Eigenvalues --- 0.03708 0.03808 0.04467 0.04583 0.05272 Eigenvalues --- 0.05843 0.06432 0.06861 0.07093 0.07111 Eigenvalues --- 0.08253 0.09616 0.10443 0.10529 0.10579 Eigenvalues --- 0.13292 0.14605 0.16517 0.17004 0.22759 Eigenvalues --- 0.25061 0.25768 0.30301 0.30682 0.32147 Eigenvalues --- 0.32235 0.33819 0.34109 0.34834 0.34938 Eigenvalues --- 0.35936 0.36506 0.37663 0.38203 0.39872 Eigenvalues --- 0.41006 0.41556 0.48329 0.52133 0.57022 Eigenvalues --- 0.68339 1.18467 1.193011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 D89 1 0.44762 0.44296 0.22680 0.21280 0.18625 D91 D101 D86 D37 D9 1 -0.14500 -0.13809 0.13648 -0.13473 -0.13171 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05581 -0.11024 -0.00006 -0.04589 2 R2 0.02019 -0.02294 0.00000 0.00118 3 R3 0.00624 -0.00684 0.00001 0.00328 4 R4 -0.23164 0.44762 0.00001 0.00838 5 R5 0.11156 0.22680 0.00001 0.00945 6 R6 -0.03192 0.06008 0.00000 0.01177 7 R7 -0.00247 0.00436 -0.00001 0.01261 8 R8 0.05208 -0.09726 0.00001 0.01521 9 R9 -0.00247 0.00357 0.00000 0.01566 10 R10 0.01816 -0.00395 0.00000 0.01622 11 R11 0.00625 -0.00866 -0.00001 0.02031 12 R12 -0.23364 0.44296 0.00000 0.02149 13 R13 0.09437 0.21280 0.00000 0.02246 14 R14 0.00065 0.00934 -0.00001 0.02922 15 R15 -0.00196 -0.00047 -0.00001 0.02984 16 R16 -0.00242 0.00267 -0.00001 0.03267 17 R17 -0.00193 -0.00059 0.00000 0.03312 18 R18 -0.00243 0.00330 0.00000 0.03420 19 R19 0.00559 -0.00962 0.00000 0.03483 20 R20 0.06487 -0.09445 0.00001 0.03597 21 R21 0.01728 -0.01167 -0.00001 0.03708 22 R22 -0.00161 0.00643 0.00001 0.03808 23 R23 0.00071 -0.00143 0.00003 0.04467 24 R24 -0.00192 0.00634 -0.00001 0.04583 25 R25 0.00508 -0.00411 0.00000 0.05272 26 R26 0.00071 -0.00123 0.00001 0.05843 27 R27 0.01529 -0.01777 0.00000 0.06432 28 A1 -0.04625 0.02360 -0.00001 0.06861 29 A2 -0.00997 0.00153 0.00001 0.07093 30 A3 0.13263 -0.04106 0.00000 0.07111 31 A4 0.12738 -0.07035 -0.00004 0.08253 32 A5 -0.00583 0.02855 -0.00001 0.09616 33 A6 0.02013 -0.05855 0.00000 0.10443 34 A7 0.01987 -0.04357 -0.00001 0.10529 35 A8 0.00346 -0.03834 0.00001 0.10579 36 A9 0.00752 -0.01144 0.00000 0.13292 37 A10 -0.01980 0.03322 0.00000 0.14605 38 A11 -0.00529 0.00719 -0.00001 0.16517 39 A12 0.02690 -0.04016 0.00001 0.17004 40 A13 -0.02349 0.02164 0.00001 0.22759 41 A14 0.02863 -0.03193 -0.00001 0.25061 42 A15 -0.00332 0.01313 0.00001 0.25768 43 A16 -0.04152 0.01237 -0.00002 0.30301 44 A17 -0.01545 0.04212 0.00003 0.30682 45 A18 0.13047 -0.04010 0.00000 0.32147 46 A19 0.12833 -0.06820 0.00000 0.32235 47 A20 -0.00509 0.00076 0.00001 0.33819 48 A21 0.00659 -0.06398 -0.00001 0.34109 49 A22 -0.00760 -0.05346 -0.00001 0.34834 50 A23 0.01936 -0.03926 0.00000 0.34938 51 A24 0.03457 -0.01873 -0.00001 0.35936 52 A25 -0.01995 0.02329 -0.00001 0.36506 53 A26 0.00390 -0.00088 0.00004 0.37663 54 A27 0.00378 -0.01361 0.00003 0.38203 55 A28 0.00436 0.00659 -0.00002 0.39872 56 A29 0.00540 -0.02092 -0.00001 0.41006 57 A30 0.00403 0.00355 -0.00006 0.41556 58 A31 -0.01773 0.01182 -0.00006 0.48329 59 A32 0.00229 0.01262 0.00009 0.52133 60 A33 0.00409 -0.01760 0.00002 0.57022 61 A34 0.00399 0.00263 -0.00003 0.68339 62 A35 0.00441 -0.01227 0.00000 1.18467 63 A36 0.00439 0.00136 0.00001 1.19301 64 A37 0.01345 -0.04855 0.000001000.00000 65 A38 -0.01786 -0.01485 0.000001000.00000 66 A39 0.16677 -0.08957 0.000001000.00000 67 A40 -0.01159 0.02634 0.000001000.00000 68 A41 -0.01924 0.02787 0.000001000.00000 69 A42 -0.05645 0.02399 0.000001000.00000 70 A43 0.00704 -0.01914 0.000001000.00000 71 A44 -0.00470 0.01412 0.000001000.00000 72 A45 -0.00237 0.00505 0.000001000.00000 73 A46 0.00822 -0.00533 0.000001000.00000 74 A47 0.00633 -0.01217 0.000001000.00000 75 A48 -0.00206 0.00365 0.000001000.00000 76 A49 -0.00433 0.00874 0.000001000.00000 77 A50 0.01641 -0.00701 0.000001000.00000 78 A51 -0.01219 -0.04574 0.000001000.00000 79 A52 0.15890 -0.09340 0.000001000.00000 80 A53 -0.00994 0.01099 0.000001000.00000 81 A54 -0.06906 0.03657 0.000001000.00000 82 A55 -0.00886 0.02787 0.000001000.00000 83 A56 -0.16049 0.11913 0.000001000.00000 84 A57 -0.15403 0.12300 0.000001000.00000 85 D1 -0.16047 0.10814 0.000001000.00000 86 D2 -0.17515 0.11041 0.000001000.00000 87 D3 0.01701 -0.05069 0.000001000.00000 88 D4 0.00233 -0.04843 0.000001000.00000 89 D5 -0.06684 0.01976 0.000001000.00000 90 D6 -0.08152 0.02202 0.000001000.00000 91 D7 -0.07620 0.01409 0.000001000.00000 92 D8 -0.09088 0.01636 0.000001000.00000 93 D9 0.15376 -0.13171 0.000001000.00000 94 D10 0.14779 -0.10990 0.000001000.00000 95 D11 0.15646 -0.11146 0.000001000.00000 96 D12 -0.01783 0.01545 0.000001000.00000 97 D13 -0.02380 0.03725 0.000001000.00000 98 D14 -0.01513 0.03570 0.000001000.00000 99 D15 -0.00453 -0.05305 0.000001000.00000 100 D16 -0.01050 -0.03125 0.000001000.00000 101 D17 -0.00183 -0.03280 0.000001000.00000 102 D18 0.00277 -0.02773 0.000001000.00000 103 D19 -0.00321 -0.00593 0.000001000.00000 104 D20 0.00547 -0.00748 0.000001000.00000 105 D21 0.01034 -0.00654 0.000001000.00000 106 D22 0.02314 -0.01079 0.000001000.00000 107 D23 0.02369 0.00095 0.000001000.00000 108 D24 -0.01055 -0.00048 0.000001000.00000 109 D25 0.00225 -0.00473 0.000001000.00000 110 D26 0.00279 0.00701 0.000001000.00000 111 D27 -0.01185 0.01038 0.000001000.00000 112 D28 0.00095 0.00613 0.000001000.00000 113 D29 0.00149 0.01787 0.000001000.00000 114 D30 0.02088 0.00566 0.000001000.00000 115 D31 0.01163 -0.01467 0.000001000.00000 116 D32 -0.00064 0.02743 0.000001000.00000 117 D33 0.00057 0.02066 0.000001000.00000 118 D34 -0.01108 0.00042 0.000001000.00000 119 D35 0.01196 0.02314 0.000001000.00000 120 D36 0.00031 0.00290 0.000001000.00000 121 D37 0.16148 -0.13473 0.000001000.00000 122 D38 -0.01590 0.02235 0.000001000.00000 123 D39 0.08399 -0.03810 0.000001000.00000 124 D40 0.11127 -0.01913 0.000001000.00000 125 D41 0.17639 -0.11893 0.000001000.00000 126 D42 -0.00100 0.03814 0.000001000.00000 127 D43 0.09889 -0.02231 0.000001000.00000 128 D44 0.12617 -0.00334 0.000001000.00000 129 D45 -0.15493 0.10684 0.000001000.00000 130 D46 -0.14906 0.08183 0.000001000.00000 131 D47 -0.15799 0.08564 0.000001000.00000 132 D48 0.01799 -0.05370 0.000001000.00000 133 D49 0.02386 -0.07871 0.000001000.00000 134 D50 0.01493 -0.07490 0.000001000.00000 135 D51 -0.00638 0.02384 0.000001000.00000 136 D52 -0.00051 -0.00117 0.000001000.00000 137 D53 -0.00943 0.00264 0.000001000.00000 138 D54 -0.01857 -0.00361 0.000001000.00000 139 D55 -0.01271 -0.02862 0.000001000.00000 140 D56 -0.02163 -0.02481 0.000001000.00000 141 D57 -0.04716 -0.02723 0.000001000.00000 142 D58 -0.03646 -0.01827 0.000001000.00000 143 D59 -0.05703 -0.02518 0.000001000.00000 144 D60 -0.02816 -0.02100 0.000001000.00000 145 D61 -0.01746 -0.01204 0.000001000.00000 146 D62 -0.03803 -0.01895 0.000001000.00000 147 D63 -0.02758 -0.00210 0.000001000.00000 148 D64 -0.01687 0.00686 0.000001000.00000 149 D65 -0.03744 -0.00004 0.000001000.00000 150 D66 -0.06041 -0.03462 0.000001000.00000 151 D67 -0.03803 0.00608 0.000001000.00000 152 D68 -0.02706 -0.01115 0.000001000.00000 153 D69 -0.00079 0.02350 0.000001000.00000 154 D70 0.00608 -0.00370 0.000001000.00000 155 D71 -0.00400 0.00024 0.000001000.00000 156 D72 -0.00687 0.04439 0.000001000.00000 157 D73 0.00000 0.01719 0.000001000.00000 158 D74 -0.01008 0.02113 0.000001000.00000 159 D75 0.00357 0.04034 0.000001000.00000 160 D76 0.01043 0.01313 0.000001000.00000 161 D77 0.00035 0.01707 0.000001000.00000 162 D78 0.01424 -0.02975 0.000001000.00000 163 D79 0.01809 -0.03356 0.000001000.00000 164 D80 -0.00349 -0.05717 0.000001000.00000 165 D81 0.00035 -0.06097 0.000001000.00000 166 D82 -0.18670 0.09925 0.000001000.00000 167 D83 -0.18285 0.09545 0.000001000.00000 168 D84 0.01421 0.02426 0.000001000.00000 169 D85 0.00306 -0.02559 0.000001000.00000 170 D86 -0.17711 0.13648 0.000001000.00000 171 D87 0.01134 0.07403 0.000001000.00000 172 D88 0.00019 0.02418 0.000001000.00000 173 D89 -0.17998 0.18625 0.000001000.00000 174 D90 0.19411 -0.09516 0.000001000.00000 175 D91 0.18295 -0.14500 0.000001000.00000 176 D92 0.00279 0.01707 0.000001000.00000 177 D93 0.11326 -0.10738 0.000001000.00000 178 D94 -0.09198 0.08190 0.000001000.00000 179 D95 0.00539 0.06738 0.000001000.00000 180 D96 0.00232 0.07048 0.000001000.00000 181 D97 -0.00528 -0.05221 0.000001000.00000 182 D98 0.00014 -0.07420 0.000001000.00000 183 D99 0.01307 -0.00631 0.000001000.00000 184 D100 0.00318 0.01625 0.000001000.00000 185 D101 0.19150 -0.13809 0.000001000.00000 186 D102 0.00625 0.02140 0.000001000.00000 187 D103 -0.00364 0.04396 0.000001000.00000 188 D104 0.18468 -0.11038 0.000001000.00000 189 D105 0.12612 -0.07182 0.000001000.00000 190 D106 -0.07955 0.10633 0.000001000.00000 RFO step: Lambda0=7.240119778D-08 Lambda=-1.79189617D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029179 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00012 0.00000 0.00014 0.00014 2.63256 R2 2.81669 0.00001 0.00000 0.00000 0.00000 2.81669 R3 2.08318 0.00001 0.00000 -0.00002 -0.00002 2.08316 R4 4.08553 -0.00003 0.00000 0.00022 0.00022 4.08575 R5 4.53409 -0.00001 0.00000 0.00000 0.00000 4.53409 R6 2.64040 -0.00006 0.00000 -0.00001 -0.00001 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63255 0.00003 0.00000 -0.00005 -0.00005 2.63250 R9 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R10 2.81680 -0.00003 0.00000 -0.00014 -0.00014 2.81666 R11 2.08323 -0.00002 0.00000 -0.00005 -0.00005 2.08318 R12 4.08600 -0.00004 0.00000 0.00061 0.00061 4.08661 R13 4.53283 -0.00001 0.00000 0.00073 0.00073 4.53356 R14 2.87799 -0.00001 0.00000 -0.00002 -0.00002 2.87797 R15 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.66178 0.00001 0.00000 -0.00002 -0.00002 2.66176 R21 2.06533 0.00001 0.00000 0.00002 0.00002 2.06535 R22 2.66252 0.00001 0.00000 0.00000 0.00000 2.66252 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66250 0.00001 0.00000 0.00003 0.00003 2.66254 R25 2.81431 -0.00002 0.00000 -0.00007 -0.00007 2.81423 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06535 0.00000 0.00000 -0.00008 -0.00008 2.06527 A1 2.09291 0.00000 0.00000 0.00001 0.00001 2.09291 A2 2.09383 0.00000 0.00000 0.00008 0.00008 2.09392 A3 1.68887 0.00000 0.00000 -0.00014 -0.00014 1.68873 A4 2.15948 0.00000 0.00000 -0.00016 -0.00016 2.15932 A5 2.02907 0.00000 0.00000 0.00003 0.00003 2.02910 A6 1.65531 0.00000 0.00000 0.00007 0.00007 1.65538 A7 1.44818 0.00000 0.00000 0.00026 0.00026 1.44844 A8 1.71126 0.00000 0.00000 -0.00024 -0.00024 1.71102 A9 1.42487 0.00000 0.00000 -0.00040 -0.00040 1.42448 A10 2.06329 -0.00002 0.00000 -0.00007 -0.00007 2.06322 A11 2.10716 0.00001 0.00000 0.00001 0.00001 2.10717 A12 2.10009 0.00001 0.00000 0.00008 0.00008 2.10017 A13 2.06319 0.00001 0.00000 0.00010 0.00010 2.06329 A14 2.10020 -0.00001 0.00000 -0.00007 -0.00007 2.10013 A15 2.10719 -0.00001 0.00000 -0.00005 -0.00005 2.10714 A16 2.09307 0.00001 0.00000 0.00010 0.00010 2.09317 A17 2.09384 0.00000 0.00000 0.00006 0.00006 2.09390 A18 1.68819 0.00001 0.00000 0.00006 0.00006 1.68825 A19 2.15881 0.00001 0.00000 -0.00001 -0.00001 2.15880 A20 2.02895 0.00000 0.00000 0.00004 0.00004 2.02899 A21 1.65558 -0.00001 0.00000 -0.00033 -0.00033 1.65525 A22 1.44946 -0.00001 0.00000 -0.00054 -0.00054 1.44892 A23 1.71157 -0.00001 0.00000 -0.00026 -0.00026 1.71131 A24 1.42411 0.00000 0.00000 0.00004 0.00004 1.42415 A25 1.98199 0.00002 0.00000 0.00003 0.00003 1.98202 A26 1.92125 -0.00001 0.00000 0.00001 0.00001 1.92126 A27 1.87545 -0.00001 0.00000 0.00004 0.00004 1.87549 A28 1.91892 -0.00001 0.00000 -0.00003 -0.00003 1.91889 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85770 A31 1.98193 -0.00001 0.00000 0.00004 0.00004 1.98197 A32 1.92133 0.00000 0.00000 -0.00001 -0.00001 1.92131 A33 1.87549 0.00000 0.00000 -0.00004 -0.00004 1.87545 A34 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A35 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90378 A36 1.85770 0.00000 0.00000 0.00002 0.00002 1.85773 A37 1.74542 -0.00001 0.00000 0.00003 0.00003 1.74545 A38 1.87773 0.00000 0.00000 0.00004 0.00004 1.87776 A39 1.54714 0.00001 0.00000 -0.00011 -0.00011 1.54703 A40 1.86745 0.00001 0.00000 0.00002 0.00002 1.86747 A41 2.10329 0.00000 0.00000 -0.00002 -0.00002 2.10327 A42 2.20156 0.00000 0.00000 0.00003 0.00003 2.20158 A43 1.90277 -0.00001 0.00000 -0.00003 -0.00003 1.90274 A44 2.35199 0.00000 0.00000 0.00003 0.00003 2.35202 A45 2.02839 0.00001 0.00000 0.00000 0.00000 2.02839 A46 1.88432 0.00001 0.00000 0.00002 0.00002 1.88433 A47 1.90277 -0.00001 0.00000 -0.00001 -0.00001 1.90275 A48 2.02838 0.00001 0.00000 -0.00001 -0.00001 2.02837 A49 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A50 1.87744 0.00000 0.00000 -0.00007 -0.00007 1.87738 A51 1.74670 -0.00001 0.00000 -0.00038 -0.00038 1.74632 A52 1.54623 0.00001 0.00000 0.00012 0.00012 1.54636 A53 1.86742 0.00000 0.00000 0.00002 0.00002 1.86744 A54 2.20195 -0.00001 0.00000 -0.00018 -0.00018 2.20177 A55 2.10296 0.00000 0.00000 0.00032 0.00032 2.10328 A56 1.12165 -0.00001 0.00000 0.00011 0.00011 1.12175 A57 1.12242 -0.00001 0.00000 -0.00002 -0.00002 1.12240 D1 -0.58822 0.00000 0.00000 0.00022 0.00022 -0.58800 D2 2.72304 0.00000 0.00000 0.00010 0.00010 2.72313 D3 2.95372 0.00000 0.00000 -0.00013 -0.00013 2.95359 D4 -0.01821 0.00000 0.00000 -0.00025 -0.00025 -0.01846 D5 1.14967 0.00000 0.00000 0.00022 0.00022 1.14989 D6 -1.82225 0.00000 0.00000 0.00010 0.00010 -1.82216 D7 1.19873 0.00000 0.00000 0.00048 0.00048 1.19921 D8 -1.77319 0.00000 0.00000 0.00035 0.00035 -1.77284 D9 0.56299 0.00000 0.00000 0.00005 0.00005 0.56305 D10 2.72289 0.00000 0.00000 0.00009 0.00009 2.72298 D11 -1.54407 0.00000 0.00000 0.00009 0.00009 -1.54398 D12 -2.96459 0.00000 0.00000 0.00040 0.00040 -2.96419 D13 -0.80469 0.00000 0.00000 0.00043 0.00043 -0.80426 D14 1.21153 0.00000 0.00000 0.00043 0.00043 1.21196 D15 -1.19401 0.00000 0.00000 0.00017 0.00017 -1.19384 D16 0.96589 0.00000 0.00000 0.00020 0.00020 0.96610 D17 2.98212 0.00000 0.00000 0.00020 0.00020 2.98232 D18 -1.61987 0.00000 0.00000 0.00008 0.00008 -1.61979 D19 0.54003 0.00000 0.00000 0.00011 0.00011 0.54014 D20 2.55626 0.00000 0.00000 0.00011 0.00011 2.55636 D21 0.94419 0.00000 0.00000 -0.00043 -0.00043 0.94375 D22 -1.00272 0.00000 0.00000 -0.00048 -0.00048 -1.00320 D23 3.05191 0.00000 0.00000 -0.00048 -0.00048 3.05143 D24 3.05489 0.00000 0.00000 -0.00044 -0.00044 3.05445 D25 1.10798 -0.00001 0.00000 -0.00048 -0.00048 1.10750 D26 -1.12057 0.00000 0.00000 -0.00048 -0.00048 -1.12105 D27 -1.17908 0.00000 0.00000 -0.00043 -0.00043 -1.17951 D28 -3.12599 0.00000 0.00000 -0.00048 -0.00048 -3.12646 D29 0.92864 0.00000 0.00000 -0.00047 -0.00047 0.92817 D30 -0.10714 0.00000 0.00000 -0.00056 -0.00056 -0.10771 D31 2.01274 -0.00001 0.00000 -0.00041 -0.00041 2.01233 D32 -2.21190 0.00000 0.00000 -0.00035 -0.00035 -2.21225 D33 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00005 D34 -2.97282 0.00000 0.00000 -0.00005 -0.00005 -2.97287 D35 2.97271 0.00000 0.00000 0.00000 0.00000 2.97270 D36 -0.00018 0.00000 0.00000 0.00006 0.00006 -0.00011 D37 0.58770 0.00000 0.00000 -0.00018 -0.00018 0.58751 D38 -2.95413 0.00000 0.00000 0.00040 0.00040 -2.95373 D39 -1.15014 0.00000 0.00000 0.00014 0.00014 -1.15000 D40 -1.20069 0.00001 0.00000 0.00050 0.00050 -1.20019 D41 -2.72331 0.00000 0.00000 -0.00025 -0.00025 -2.72356 D42 0.01805 0.00000 0.00000 0.00033 0.00033 0.01838 D43 1.82204 0.00000 0.00000 0.00007 0.00007 1.82211 D44 1.77149 0.00000 0.00000 0.00043 0.00043 1.77192 D45 -0.56176 -0.00001 0.00000 0.00042 0.00042 -0.56133 D46 -2.72168 0.00000 0.00000 0.00044 0.00044 -2.72124 D47 1.54528 0.00000 0.00000 0.00047 0.00047 1.54575 D48 2.96570 -0.00001 0.00000 -0.00014 -0.00014 2.96555 D49 0.80577 -0.00001 0.00000 -0.00013 -0.00013 0.80564 D50 -1.21045 0.00000 0.00000 -0.00010 -0.00010 -1.21055 D51 1.19465 0.00000 0.00000 0.00032 0.00032 1.19497 D52 -0.96528 0.00000 0.00000 0.00033 0.00033 -0.96494 D53 -2.98150 0.00001 0.00000 0.00036 0.00036 -2.98113 D54 1.62114 0.00000 0.00000 0.00011 0.00011 1.62125 D55 -0.53879 0.00000 0.00000 0.00012 0.00012 -0.53866 D56 -2.55501 0.00001 0.00000 0.00015 0.00015 -2.55485 D57 1.00544 0.00000 0.00000 -0.00047 -0.00047 1.00498 D58 -0.94186 0.00000 0.00000 -0.00031 -0.00031 -0.94217 D59 -3.04917 0.00000 0.00000 -0.00063 -0.00063 -3.04980 D60 -1.10536 -0.00001 0.00000 -0.00052 -0.00052 -1.10588 D61 -3.05267 0.00000 0.00000 -0.00036 -0.00036 -3.05303 D62 1.12321 -0.00001 0.00000 -0.00068 -0.00068 1.12253 D63 3.12862 0.00000 0.00000 -0.00045 -0.00045 3.12817 D64 1.18131 0.00000 0.00000 -0.00029 -0.00029 1.18102 D65 -0.92599 0.00000 0.00000 -0.00061 -0.00061 -0.92661 D66 0.11038 0.00000 0.00000 -0.00076 -0.00076 0.10963 D67 -2.01042 -0.00001 0.00000 -0.00050 -0.00050 -2.01092 D68 2.21446 -0.00001 0.00000 -0.00066 -0.00066 2.21380 D69 -0.00076 0.00000 0.00000 -0.00034 -0.00034 -0.00109 D70 -2.16198 0.00000 0.00000 -0.00036 -0.00036 -2.16234 D71 2.09029 0.00000 0.00000 -0.00038 -0.00038 2.08991 D72 2.16044 0.00000 0.00000 -0.00033 -0.00033 2.16011 D73 -0.00079 0.00000 0.00000 -0.00035 -0.00035 -0.00114 D74 -2.03170 0.00000 0.00000 -0.00037 -0.00037 -2.03207 D75 -2.09177 0.00000 0.00000 -0.00041 -0.00041 -2.09218 D76 2.03018 0.00000 0.00000 -0.00042 -0.00042 2.02976 D77 -0.00073 0.00000 0.00000 -0.00045 -0.00045 -0.00117 D78 -1.94871 0.00000 0.00000 -0.00039 -0.00039 -1.94910 D79 1.20297 0.00000 0.00000 -0.00042 -0.00042 1.20255 D80 0.00620 0.00000 0.00000 -0.00033 -0.00033 0.00587 D81 -3.12530 0.00000 0.00000 -0.00036 -0.00036 -3.12566 D82 2.68752 0.00000 0.00000 -0.00028 -0.00028 2.68724 D83 -0.44398 0.00000 0.00000 -0.00030 -0.00030 -0.44429 D84 -0.00152 0.00001 0.00000 0.00050 0.00050 -0.00102 D85 1.86216 0.00000 0.00000 0.00006 0.00006 1.86222 D86 -1.77318 -0.00001 0.00000 0.00048 0.00048 -1.77270 D87 -1.86390 0.00001 0.00000 0.00045 0.00045 -1.86345 D88 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D89 2.64763 0.00000 0.00000 0.00043 0.00043 2.64806 D90 1.77138 0.00001 0.00000 0.00040 0.00040 1.77178 D91 -2.64812 0.00000 0.00000 -0.00004 -0.00004 -2.64816 D92 -0.00028 0.00000 0.00000 0.00038 0.00038 0.00011 D93 1.75969 0.00000 0.00000 -0.00003 -0.00003 1.75966 D94 -1.93580 0.00000 0.00000 0.00003 0.00003 -1.93577 D95 -0.00985 0.00001 0.00000 0.00054 0.00054 -0.00931 D96 3.12375 0.00000 0.00000 0.00056 0.00056 3.12431 D97 0.00972 -0.00001 0.00000 -0.00054 -0.00054 0.00918 D98 -3.12355 -0.00001 0.00000 -0.00077 -0.00077 -3.12433 D99 1.94927 0.00000 0.00000 0.00011 0.00011 1.94938 D100 -0.00584 0.00000 0.00000 0.00033 0.00033 -0.00551 D101 -2.68734 0.00001 0.00000 0.00010 0.00010 -2.68724 D102 -1.20283 0.00000 0.00000 0.00041 0.00041 -1.20243 D103 3.12525 0.00000 0.00000 0.00063 0.00063 3.12587 D104 0.44375 0.00001 0.00000 0.00039 0.00039 0.44414 D105 1.93484 0.00001 0.00000 -0.00004 -0.00004 1.93480 D106 -1.76061 0.00001 0.00000 0.00034 0.00034 -1.76027 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001526 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-5.339482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 1.342 1.5027 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4905 1.4818 1.5368 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1024 1.1011 1.1181 -DE/DX = 0.0 ! ! R4 R(1,15) 2.162 2.15 1.5358 -DE/DX = 0.0 ! ! R5 R(1,20) 2.3993 1.598 2.1842 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3972 1.4477 1.3439 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.1006 1.1 1.0936 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3931 1.342 1.5026 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1006 1.1 1.0936 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4906 1.4818 1.5369 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1024 1.1011 1.1182 -DE/DX = 0.0 ! ! R12 R(4,19) 2.1622 2.1559 1.5357 -DE/DX = 0.0 ! ! R13 R(4,23) 2.3987 1.671 2.1839 -DE/DX = 0.0 ! ! R14 R(5,6) 1.523 1.5218 1.5264 -DE/DX = 0.0 ! ! R15 R(5,11) 1.1224 1.1255 1.1192 -DE/DX = 0.0 ! ! R16 R(5,12) 1.1261 1.1255 1.1193 -DE/DX = 0.0 ! ! R17 R(6,13) 1.1224 1.1255 1.1193 -DE/DX = 0.0 ! ! R18 R(6,14) 1.1261 1.1255 1.1192 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 1.4975 1.5111 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4086 1.3487 1.5488 -DE/DX = 0.0 ! ! R21 R(15,20) 1.0929 1.0906 1.1213 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4089 1.4093 1.3981 -DE/DX = 0.0 ! ! R23 R(16,21) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4089 1.4093 1.3981 -DE/DX = 0.0 ! ! R25 R(18,19) 1.4893 1.4975 1.5111 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2206 1.2165 1.2198 -DE/DX = 0.0 ! ! R27 R(19,23) 1.0929 1.0906 1.1213 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9147 123.3892 107.3987 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9678 121.351 112.2599 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.7648 56.1787 108.6522 -DE/DX = 0.0 ! ! A4 A(2,1,20) 123.7292 85.5071 137.5229 -DE/DX = 0.0 ! ! A5 A(6,1,7) 116.2571 115.2599 111.3637 -DE/DX = 0.0 ! ! A6 A(6,1,15) 94.8422 101.5333 106.5735 -DE/DX = 0.0 ! ! A7 A(6,1,20) 82.9747 86.9048 91.6276 -DE/DX = 0.0 ! ! A8 A(7,1,15) 98.0482 113.4756 110.3685 -DE/DX = 0.0 ! ! A9 A(7,1,20) 81.6392 98.0499 94.2984 -DE/DX = 0.0 ! ! A10 A(1,2,3) 118.2179 120.6853 114.2734 -DE/DX = 0.0 ! ! A11 A(1,2,8) 120.7315 121.828 119.6865 -DE/DX = 0.0 ! ! A12 A(3,2,8) 120.326 117.4867 126.0391 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.212 120.6853 114.274 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.3326 117.4866 126.0317 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.7329 121.8281 119.6934 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.9241 123.389 107.3833 -DE/DX = 0.0 ! ! A17 A(3,4,10) 119.968 121.3511 112.2666 -DE/DX = 0.0 ! ! A18 A(3,4,19) 96.7262 56.3056 108.6684 -DE/DX = 0.0 ! ! A19 A(3,4,23) 123.6906 84.5937 137.5427 -DE/DX = 0.0 ! ! A20 A(5,4,10) 116.2503 115.2599 111.3476 -DE/DX = 0.0 ! ! A21 A(5,4,19) 94.8578 107.2842 106.5781 -DE/DX = 0.0 ! ! A22 A(5,4,23) 83.0477 100.8897 91.6069 -DE/DX = 0.0 ! ! A23 A(10,4,19) 98.0656 107.2802 110.3726 -DE/DX = 0.0 ! ! A24 A(10,4,23) 81.5953 84.7715 94.314 -DE/DX = 0.0 ! ! A25 A(4,5,6) 113.5598 115.9256 110.035 -DE/DX = 0.0 ! ! A26 A(4,5,11) 110.0796 108.0678 109.4968 -DE/DX = 0.0 ! ! A27 A(4,5,12) 107.4554 108.0638 108.9155 -DE/DX = 0.0 ! ! A28 A(6,5,11) 109.9459 109.0052 110.4195 -DE/DX = 0.0 ! ! A29 A(6,5,12) 109.0782 109.0046 110.2779 -DE/DX = 0.0 ! ! A30 A(11,5,12) 106.4414 106.3591 107.6474 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5563 115.9256 110.0323 -DE/DX = 0.0 ! ! A32 A(1,6,13) 110.0839 108.0658 109.4846 -DE/DX = 0.0 ! ! A33 A(1,6,14) 107.4578 108.0656 108.9348 -DE/DX = 0.0 ! ! A34 A(5,6,13) 109.9443 109.0064 110.4127 -DE/DX = 0.0 ! ! A35 A(5,6,14) 109.0796 109.0034 110.2821 -DE/DX = 0.0 ! ! A36 A(13,6,14) 106.4385 106.3592 107.6458 -DE/DX = 0.0 ! ! A37 A(1,15,16) 100.0054 111.5159 113.3895 -DE/DX = 0.0 ! ! A38 A(1,15,19) 107.5858 116.6451 109.6075 -DE/DX = 0.0 ! ! A39 A(1,15,20) 88.6446 45.9905 109.5855 -DE/DX = 0.0 ! ! A40 A(16,15,19) 106.9969 107.9792 104.103 -DE/DX = 0.0 ! ! A41 A(16,15,20) 120.5099 121.6289 108.7653 -DE/DX = 0.0 ! ! A42 A(19,15,20) 126.1398 130.392 111.311 -DE/DX = 0.0 ! ! A43 A(15,16,17) 109.0206 108.2666 111.0672 -DE/DX = 0.0 ! ! A44 A(15,16,21) 134.7592 134.7039 133.111 -DE/DX = 0.0 ! ! A45 A(17,16,21) 116.218 117.0295 115.8063 -DE/DX = 0.0 ! ! A46 A(16,17,18) 107.9635 107.5085 109.6267 -DE/DX = 0.0 ! ! A47 A(17,18,19) 109.0205 108.2666 111.0693 -DE/DX = 0.0 ! ! A48 A(17,18,22) 116.2177 117.0295 115.8002 -DE/DX = 0.0 ! ! A49 A(19,18,22) 134.7594 134.7039 133.1147 -DE/DX = 0.0 ! ! A50 A(4,19,15) 107.5696 103.1695 109.6 -DE/DX = 0.0 ! ! A51 A(4,19,18) 100.0784 123.6217 113.3927 -DE/DX = 0.0 ! ! A52 A(4,19,23) 88.5927 49.6427 109.5723 -DE/DX = 0.0 ! ! A53 A(15,19,18) 106.9952 107.9792 104.1052 -DE/DX = 0.0 ! ! A54 A(15,19,23) 126.1624 130.392 111.3176 -DE/DX = 0.0 ! ! A55 A(18,19,23) 120.4908 121.6288 108.7752 -DE/DX = 0.0 ! ! A56 A(1,20,15) 64.2657 104.6147 41.4884 -DE/DX = 0.0 ! ! A57 A(4,23,19) 64.3099 100.5348 41.4959 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -33.7024 -0.0045 -57.6658 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 156.0186 179.9983 122.0069 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.2359 179.9927 179.5991 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -1.0431 -0.0045 -0.7282 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 65.8715 81.1741 57.2486 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) -104.4075 -98.8231 -123.0786 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 68.6824 83.2962 55.0598 -DE/DX = 0.0 ! ! D8 D(20,1,2,8) -101.5966 -96.701 -125.2674 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) 32.2572 -0.0184 55.0226 -DE/DX = 0.0 ! ! D10 D(2,1,6,13) 156.0104 122.6287 176.5426 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -88.4685 -122.6614 -65.9851 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -169.8586 179.9843 178.3098 -DE/DX = 0.0 ! ! D13 D(7,1,6,13) -46.1054 -57.3687 -60.1702 -DE/DX = 0.0 ! ! D14 D(7,1,6,14) 69.4157 57.3413 57.3021 -DE/DX = 0.0 ! ! D15 D(15,1,6,5) -68.4115 -56.934 -61.2691 -DE/DX = 0.0 ! ! D16 D(15,1,6,13) 55.3417 65.7131 60.2509 -DE/DX = 0.0 ! ! D17 D(15,1,6,14) 170.8628 -179.577 177.7232 -DE/DX = 0.0 ! ! D18 D(20,1,6,5) -92.8117 -82.572 -86.433 -DE/DX = 0.0 ! ! D19 D(20,1,6,13) 30.9415 40.0751 35.087 -DE/DX = 0.0 ! ! D20 D(20,1,6,14) 146.4626 154.785 152.5593 -DE/DX = 0.0 ! ! D21 D(2,1,15,16) 54.0979 61.9256 61.3273 -DE/DX = 0.0 ! ! D22 D(2,1,15,19) -57.4516 -62.7562 -54.5153 -DE/DX = 0.0 ! ! D23 D(2,1,15,20) 174.8616 175.6867 -176.9434 -DE/DX = 0.0 ! ! D24 D(6,1,15,16) 175.0321 -175.4346 176.7779 -DE/DX = 0.0 ! ! D25 D(6,1,15,19) 63.4826 59.8836 60.9353 -DE/DX = 0.0 ! ! D26 D(6,1,15,20) -64.2042 -61.6736 -61.4928 -DE/DX = 0.0 ! ! D27 D(7,1,15,16) -67.5563 -51.1405 -62.1631 -DE/DX = 0.0 ! ! D28 D(7,1,15,19) -179.1058 -175.8223 -178.0056 -DE/DX = 0.0 ! ! D29 D(7,1,15,20) 53.2073 62.6206 59.5663 -DE/DX = 0.0 ! ! D30 D(2,1,20,15) -6.1389 -3.5934 4.2906 -DE/DX = 0.0 ! ! D31 D(6,1,20,15) 115.3213 120.2603 122.5855 -DE/DX = 0.0 ! ! D32 D(7,1,20,15) -126.7323 -124.6553 -125.8469 -DE/DX = 0.0 ! ! D33 D(1,2,3,4) 0.0037 0.0107 0.0262 -DE/DX = 0.0 ! ! D34 D(1,2,3,9) -170.3301 -179.9863 179.6922 -DE/DX = 0.0 ! ! D35 D(8,2,3,4) 170.3236 -179.992 -179.6222 -DE/DX = 0.0 ! ! D36 D(8,2,3,9) -0.0102 0.011 0.0437 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) 33.6726 0.0081 57.6406 -DE/DX = 0.0 ! ! D38 D(2,3,4,10) -169.2593 -179.9951 -179.6509 -DE/DX = 0.0 ! ! D39 D(2,3,4,19) -65.8983 -89.3168 -57.2795 -DE/DX = 0.0 ! ! D40 D(2,3,4,23) -68.7944 -99.4831 -55.0458 -DE/DX = 0.0 ! ! D41 D(9,3,4,5) -156.034 -179.995 -122.0484 -DE/DX = 0.0 ! ! D42 D(9,3,4,10) 1.0342 0.0017 0.6601 -DE/DX = 0.0 ! ! D43 D(9,3,4,19) 104.3951 90.6801 123.0315 -DE/DX = 0.0 ! ! D44 D(9,3,4,23) 101.499 80.5137 125.2652 -DE/DX = 0.0 ! ! D45 D(3,4,5,6) -32.1863 -0.0304 -55.0943 -DE/DX = 0.0 ! ! D46 D(3,4,5,11) -155.9408 -122.6775 -176.6323 -DE/DX = 0.0 ! ! D47 D(3,4,5,12) 88.5382 122.6127 65.8977 -DE/DX = 0.0 ! ! D48 D(10,4,5,6) 169.9219 179.9727 -178.3692 -DE/DX = 0.0 ! ! D49 D(10,4,5,11) 46.1674 57.3256 60.0928 -DE/DX = 0.0 ! ! D50 D(10,4,5,12) -69.3536 -57.3843 -57.3772 -DE/DX = 0.0 ! ! D51 D(19,4,5,6) 68.4483 60.5792 61.211 -DE/DX = 0.0 ! ! D52 D(19,4,5,11) -55.3062 -62.0679 -60.327 -DE/DX = 0.0 ! ! D53 D(19,4,5,12) -170.8272 -176.7777 -177.797 -DE/DX = 0.0 ! ! D54 D(23,4,5,6) 92.8844 90.6508 86.3659 -DE/DX = 0.0 ! ! D55 D(23,4,5,11) -30.8702 -31.9963 -35.1721 -DE/DX = 0.0 ! ! D56 D(23,4,5,12) -146.3912 -146.7061 -152.642 -DE/DX = 0.0 ! ! D57 D(3,4,19,15) 57.6077 68.275 54.4595 -DE/DX = 0.0 ! ! D58 D(3,4,19,18) -53.9647 -54.1559 -61.3829 -DE/DX = 0.0 ! ! D59 D(3,4,19,23) -174.7046 -159.3081 176.8824 -DE/DX = 0.0 ! ! D60 D(5,4,19,15) -63.3325 -50.7533 -60.9835 -DE/DX = 0.0 ! ! D61 D(5,4,19,18) -174.9049 -173.1842 -176.8259 -DE/DX = 0.0 ! ! D62 D(5,4,19,23) 64.3552 81.6636 61.4394 -DE/DX = 0.0 ! ! D63 D(10,4,19,15) 179.2568 -175.1438 177.9718 -DE/DX = 0.0 ! ! D64 D(10,4,19,18) 67.6843 62.4253 62.1294 -DE/DX = 0.0 ! ! D65 D(10,4,19,23) -53.0555 -42.7269 -59.6053 -DE/DX = 0.0 ! ! D66 D(3,4,23,19) 6.3244 17.1754 -4.3775 -DE/DX = 0.0 ! ! D67 D(5,4,23,19) -115.1888 -105.8294 -122.634 -DE/DX = 0.0 ! ! D68 D(10,4,23,19) 126.8791 139.4142 125.8157 -DE/DX = 0.0 ! ! D69 D(4,5,6,1) -0.0433 0.0338 0.0523 -DE/DX = 0.0 ! ! D70 D(4,5,6,13) -123.8725 -122.1162 -120.9124 -DE/DX = 0.0 ! ! D71 D(4,5,6,14) 119.7649 122.1813 120.2484 -DE/DX = 0.0 ! ! D72 D(11,5,6,1) 123.784 122.1856 121.0384 -DE/DX = 0.0 ! ! D73 D(11,5,6,13) -0.0452 0.0355 0.0736 -DE/DX = 0.0 ! ! D74 D(11,5,6,14) -116.4078 -115.667 -118.7655 -DE/DX = 0.0 ! ! D75 D(12,5,6,1) -119.8498 -122.1121 -120.1189 -DE/DX = 0.0 ! ! D76 D(12,5,6,13) 116.321 115.7378 118.9163 -DE/DX = 0.0 ! ! D77 D(12,5,6,14) -0.0416 0.0353 0.0772 -DE/DX = 0.0 ! ! D78 D(1,15,16,17) -111.6531 -129.3522 -120.1149 -DE/DX = 0.0 ! ! D79 D(1,15,16,21) 68.9251 50.5458 61.4144 -DE/DX = 0.0 ! ! D80 D(19,15,16,17) 0.3552 0.0482 -1.06 -DE/DX = 0.0 ! ! D81 D(19,15,16,21) -179.0666 179.9462 -179.5308 -DE/DX = 0.0 ! ! D82 D(20,15,16,17) 153.9835 -179.9845 117.6985 -DE/DX = 0.0 ! ! D83 D(20,15,16,21) -25.4383 -0.0865 -60.7722 -DE/DX = 0.0 ! ! D84 D(1,15,19,4) -0.0872 -5.959 0.0447 -DE/DX = 0.0 ! ! D85 D(1,15,19,18) 106.6939 126.4012 121.6476 -DE/DX = 0.0 ! ! D86 D(1,15,19,23) -101.5957 -53.5745 -121.3328 -DE/DX = 0.0 ! ! D87 D(16,15,19,4) -106.7934 -132.4166 -121.5569 -DE/DX = 0.0 ! ! D88 D(16,15,19,18) -0.0123 -0.0564 0.046 -DE/DX = 0.0 ! ! D89 D(16,15,19,23) 151.6981 179.9679 117.0656 -DE/DX = 0.0 ! ! D90 D(20,15,19,4) 101.4927 47.6199 121.4396 -DE/DX = 0.0 ! ! D91 D(20,15,19,18) -151.7262 179.9802 -116.9575 -DE/DX = 0.0 ! ! D92 D(20,15,19,23) -0.0158 0.0044 0.0621 -DE/DX = 0.0 ! ! D93 D(16,15,20,1) 100.8231 90.2252 124.4646 -DE/DX = 0.0 ! ! D94 D(19,15,20,1) -110.9129 -89.8156 -121.4077 -DE/DX = 0.0 ! ! D95 D(15,16,17,18) -0.5646 -0.0179 1.7331 -DE/DX = 0.0 ! ! D96 D(21,16,17,18) 178.9777 -179.9365 -179.5069 -DE/DX = 0.0 ! ! D97 D(16,17,18,19) 0.557 -0.0157 -1.7008 -DE/DX = 0.0 ! ! D98 D(16,17,18,22) -178.9665 -179.9018 179.5534 -DE/DX = 0.0 ! ! D99 D(17,18,19,4) 111.6849 120.2744 120.0289 -DE/DX = 0.0 ! ! D100 D(17,18,19,15) -0.3344 0.0469 0.98 -DE/DX = 0.0 ! ! D101 D(17,18,19,23) -153.9731 -179.9748 -117.7921 -DE/DX = 0.0 ! ! D102 D(22,18,19,4) -68.9172 -59.8683 -61.518 -DE/DX = 0.0 ! ! D103 D(22,18,19,15) 179.0634 179.9042 179.4331 -DE/DX = 0.0 ! ! D104 D(22,18,19,23) 25.4247 -0.1176 60.661 -DE/DX = 0.0 ! ! D105 D(15,19,23,4) 110.858 70.7034 121.3936 -DE/DX = 0.0 ! ! D106 D(18,19,23,4) -100.8754 -109.2695 -124.4665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335926 1.357723 0.273309 2 6 0 0.923269 0.698591 1.429054 3 6 0 0.924176 -0.698650 1.428800 4 6 0 1.337809 -1.356732 0.272717 5 6 0 2.403530 -0.759999 -0.581683 6 6 0 2.402828 0.762968 -0.580892 7 1 0 1.181267 2.444689 0.174300 8 1 0 0.457316 1.253868 2.257269 9 1 0 0.459125 -1.254940 2.256837 10 1 0 1.184952 -2.443951 0.173354 11 1 0 2.313673 -1.142390 -1.633132 12 1 0 3.394103 -1.127824 -0.192323 13 1 0 2.313445 1.146340 -1.632024 14 1 0 3.392771 1.131330 -0.190432 15 6 0 -0.293536 0.703981 -0.988274 16 6 0 -1.452418 1.139971 -0.160790 17 8 0 -2.121970 0.000773 0.328145 18 6 0 -1.452585 -1.139216 -0.159146 19 6 0 -0.293728 -0.704572 -0.987427 20 1 0 0.095938 1.348014 -1.780751 21 8 0 -1.923161 2.220183 0.157533 22 8 0 -1.923612 -2.218896 0.160560 23 1 0 0.095243 -1.350016 -1.779015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.394445 1.397242 0.000000 4 C 2.714456 2.394434 1.393087 0.000000 5 C 2.521018 2.891665 2.496857 1.490588 0.000000 6 C 1.490527 2.496623 2.891643 2.521120 1.522967 7 H 1.102370 2.165602 3.394179 3.805916 3.512188 8 H 2.172290 1.100629 2.171784 3.395430 3.987864 9 H 3.395463 2.171851 1.100625 2.172367 3.476044 10 H 3.805983 3.394236 2.165693 1.102399 2.211495 11 H 3.292577 3.833982 3.391612 2.151863 1.122426 12 H 3.260497 3.474144 2.985425 2.120614 1.126113 13 H 2.151864 3.391647 3.834410 3.293216 2.178407 14 H 2.120594 2.984701 3.473427 3.260035 2.169976 15 C 2.161971 2.706311 3.048351 2.915120 3.095597 16 C 2.830321 2.892457 3.399342 3.769194 4.319186 17 O 3.715019 3.312466 3.313555 3.716984 4.678324 18 C 3.767959 3.397734 2.892173 2.831982 3.897688 19 C 2.915182 3.047840 2.705823 2.162219 2.728169 20 H 2.399338 3.377732 3.895642 3.615885 3.347605 21 O 3.373262 3.469030 4.271187 4.841644 5.305486 22 O 4.840403 4.269138 3.468354 3.375319 4.626389 23 H 3.617067 3.895398 3.376609 2.398671 2.666442 6 7 8 9 10 6 C 0.000000 7 H 2.211495 0.000000 8 H 3.475796 2.506177 0.000000 9 H 3.987812 4.306472 2.508808 0.000000 10 H 3.512327 4.888642 4.306509 2.506288 0.000000 11 H 2.178427 4.173283 4.931869 4.310902 2.496290 12 H 2.169956 4.218282 4.505294 3.824740 2.597356 13 H 1.122426 2.496067 4.310845 4.932331 4.174096 14 H 1.126116 2.597825 3.824023 4.504407 4.217752 15 C 2.727603 2.560603 3.376345 3.864533 3.666713 16 C 3.896349 2.958187 3.083353 3.903141 4.462272 17 O 4.677722 4.111906 3.456079 3.458138 4.115383 18 C 4.319767 4.460128 3.900466 3.083018 2.961333 19 C 3.096830 3.666479 3.863626 3.375640 2.561123 20 H 2.665272 2.490554 4.055251 4.817612 4.402667 21 O 4.624167 3.112581 3.318031 4.707318 5.604888 22 O 5.306538 5.602633 4.703732 3.316780 3.116727 23 H 3.350395 4.403939 4.816939 4.053339 2.489158 11 12 13 14 15 11 H 0.000000 12 H 1.800963 0.000000 13 H 2.288729 2.900410 0.000000 14 H 2.900971 2.259154 1.800932 0.000000 15 C 3.259213 4.193773 2.721479 3.795792 0.000000 16 C 4.643318 5.350948 4.043055 4.845287 1.489236 17 O 4.982806 5.654350 4.982720 5.653269 2.360218 18 C 4.044422 4.846815 4.645011 5.351059 2.329855 19 C 2.721610 3.796239 3.261707 4.194760 1.408553 20 H 3.338001 4.419362 2.231620 3.666765 1.092927 21 O 5.697731 6.293238 4.722763 5.437445 2.503481 22 O 4.725546 5.439950 5.700072 6.293738 3.538386 23 H 2.232896 3.667347 3.342726 4.422031 2.235022 16 17 18 19 20 16 C 0.000000 17 O 1.408946 0.000000 18 C 2.279188 1.408937 0.000000 19 C 2.329855 2.360235 1.489267 0.000000 20 H 2.250547 3.343893 3.348707 2.234795 0.000000 21 O 1.220568 2.234819 3.406947 3.538386 2.931618 22 O 3.406945 2.234807 1.220568 2.503512 4.535429 23 H 3.348722 3.343769 2.250375 1.092936 2.698030 21 22 23 21 O 0.000000 22 O 4.439080 0.000000 23 H 4.535471 2.931328 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 -1.302733 -1.356899 0.297987 2 6 0 -0.845856 -0.697037 1.436554 3 6 0 -0.846632 0.700205 1.435381 4 6 0 -1.304363 1.357555 0.295617 5 6 0 -2.402223 0.760378 -0.516748 6 6 0 -2.401644 -0.762588 -0.514946 7 1 0 -1.152107 -2.443952 0.193844 8 1 0 -0.348445 -1.251811 2.246611 9 1 0 -0.350016 1.256996 2.244537 10 1 0 -1.155332 2.444687 0.189706 11 1 0 -2.352840 1.142045 -1.571135 12 1 0 -3.377047 1.128593 -0.089822 13 1 0 -2.352801 -1.146683 -1.568476 14 1 0 -3.375871 -1.130559 -0.086443 15 6 0 0.277060 -0.704220 -1.025788 16 6 0 1.466870 -1.139796 -0.243199 17 8 0 2.154851 -0.000352 0.218841 18 6 0 1.467331 1.139392 -0.243117 19 6 0 0.277426 0.704333 -1.025910 20 1 0 -0.142677 -1.348740 -1.802257 21 8 0 1.949401 -2.219852 0.057517 22 8 0 1.950417 2.219228 0.057496 23 1 0 -0.141642 1.349290 -1.802390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578961 0.8579918 0.6508760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45888 -1.44114 -1.36645 -1.22983 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96998 -0.89294 -0.87036 Alpha occ. eigenvalues -- -0.83219 -0.81046 -0.68080 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62921 -0.60028 -0.58561 -0.57163 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48003 -0.47293 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36840 -0.34509 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10661 0.11412 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150349 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140068 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847296 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861315 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900611 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206898 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678889 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258646 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678913 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206943 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826753 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265289 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826745 Mulliken charges: 1 1 C -0.083352 2 C -0.150408 3 C -0.150349 4 C -0.083273 5 C -0.140068 6 C -0.140043 7 H 0.138730 8 H 0.152704 9 H 0.152720 10 H 0.138685 11 H 0.090118 12 H 0.099389 13 H 0.090114 14 H 0.099370 15 C -0.206898 16 C 0.321111 17 O -0.258646 18 C 0.321087 19 C -0.206943 20 H 0.173247 21 O -0.265289 22 O -0.265260 23 H 0.173255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055378 2 C 0.002296 3 C 0.002371 4 C 0.055412 5 C 0.049439 6 C 0.049440 15 C -0.033652 16 C 0.321111 17 O -0.258646 18 C 0.321087 19 C -0.033688 21 O -0.265289 22 O -0.265260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8591 Y= 0.0021 Z= -1.9263 Tot= 6.1676 N-N= 4.686172867766D+02 E-N=-8.394381038715D+02 KE=-4.711699261078D+01 1|1| IMPERIAL COLLEGE-CHWS-144|FTS|RAM1|ZDO|C10H10O3|JRH111|01-Nov-201 3|0||# opt=(calcfc,qst3) freq am1 geom=connectivity||Title Card Requir ed||0,1|C,1.3359262873,1.3577225046,0.273308518|C,0.923268661,0.698591 3768,1.429054253|C,0.9241764275,-0.6986504202,1.4287998035|C,1.3378091 137,-1.3567323149,0.2727169557|C,2.4035303672,-0.7599985559,-0.5816834 802|C,2.4028275144,0.7629684257,-0.5808924111|H,1.181266728,2.44468947 17,0.174299929|H,0.4573157087,1.2538675535,2.2572692001|H,0.4591249039 ,-1.2549396121,2.256837127|H,1.1849523149,-2.4439513079,0.1733536469|H ,2.3136733875,-1.1423896676,-1.6331315366|H,3.3941026024,-1.1278236719 ,-0.1923227781|H,2.3134454925,1.1463395082,-1.6320241844|H,3.392770568 5,1.1313295592,-0.1904322671|C,-0.2935363854,0.7039810462,-0.988274024 5|C,-1.4524176186,1.1399708581,-0.1607901088|O,-2.1219703454,0.0007728 854,0.3281447478|C,-1.4525853869,-1.1392160594,-0.1591460404|C,-0.2937 282787,-0.7045715368,-0.987427244|H,0.0959384524,1.3480139396,-1.78075 08233|O,-1.9231612884,2.2201828915,0.1575325562|O,-1.9236123648,-2.218 8959791,0.1605595568|H,0.0952431383,-1.3500158948,-1.7790153954||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMSD=9.681e-009|RMSF=3.022 e-005|Dipole=2.2742933,-0.0011031,-0.8459784|PG=C01 [X(C10H10O3)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 13:55:43 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3359262873,1.3577225046,0.273308518 C,0,0.923268661,0.6985913768,1.429054253 C,0,0.9241764275,-0.6986504202,1.4287998035 C,0,1.3378091137,-1.3567323149,0.2727169557 C,0,2.4035303672,-0.7599985559,-0.5816834802 C,0,2.4028275144,0.7629684257,-0.5808924111 H,0,1.181266728,2.4446894717,0.174299929 H,0,0.4573157087,1.2538675535,2.2572692001 H,0,0.4591249039,-1.2549396121,2.256837127 H,0,1.1849523149,-2.4439513079,0.1733536469 H,0,2.3136733875,-1.1423896676,-1.6331315366 H,0,3.3941026024,-1.1278236719,-0.1923227781 H,0,2.3134454925,1.1463395082,-1.6320241844 H,0,3.3927705685,1.1313295592,-0.1904322671 C,0,-0.2935363854,0.7039810462,-0.9882740245 C,0,-1.4524176186,1.1399708581,-0.1607901088 O,0,-2.1219703454,0.0007728854,0.3281447478 C,0,-1.4525853869,-1.1392160594,-0.1591460404 C,0,-0.2937282787,-0.7045715368,-0.987427244 H,0,0.0959384524,1.3480139396,-1.7807508233 O,0,-1.9231612884,2.2201828915,0.1575325562 O,0,-1.9236123648,-2.2188959791,0.1605595568 H,0,0.0952431383,-1.3500158948,-1.7790153954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1024 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.162 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.3993 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4906 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.1622 calculate D2E/DX2 analytically ! ! R13 R(4,23) 2.3987 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.523 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1224 calculate D2E/DX2 analytically ! ! R16 R(5,12) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(6,14) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4086 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4089 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.4893 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9147 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9678 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.7648 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 123.7292 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 116.2571 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 94.8422 calculate D2E/DX2 analytically ! ! A7 A(6,1,20) 82.9747 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 98.0482 calculate D2E/DX2 analytically ! ! A9 A(7,1,20) 81.6392 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 118.2179 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 120.7315 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 120.326 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.212 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.3326 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.7329 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.9241 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 119.968 calculate D2E/DX2 analytically ! ! A18 A(3,4,19) 96.7262 calculate D2E/DX2 analytically ! ! A19 A(3,4,23) 123.6906 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 116.2503 calculate D2E/DX2 analytically ! ! A21 A(5,4,19) 94.8578 calculate D2E/DX2 analytically ! ! A22 A(5,4,23) 83.0477 calculate D2E/DX2 analytically ! ! A23 A(10,4,19) 98.0656 calculate D2E/DX2 analytically ! ! A24 A(10,4,23) 81.5953 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 113.5598 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 110.0796 calculate D2E/DX2 analytically ! ! A27 A(4,5,12) 107.4554 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 109.9459 calculate D2E/DX2 analytically ! ! A29 A(6,5,12) 109.0782 calculate D2E/DX2 analytically ! ! A30 A(11,5,12) 106.4414 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.5563 calculate D2E/DX2 analytically ! ! A32 A(1,6,13) 110.0839 calculate D2E/DX2 analytically ! ! A33 A(1,6,14) 107.4578 calculate D2E/DX2 analytically ! ! A34 A(5,6,13) 109.9443 calculate D2E/DX2 analytically ! ! A35 A(5,6,14) 109.0796 calculate D2E/DX2 analytically ! ! A36 A(13,6,14) 106.4385 calculate D2E/DX2 analytically ! ! A37 A(1,15,16) 100.0054 calculate D2E/DX2 analytically ! ! A38 A(1,15,19) 107.5858 calculate D2E/DX2 analytically ! ! A39 A(1,15,20) 88.6446 calculate D2E/DX2 analytically ! ! A40 A(16,15,19) 106.9969 calculate D2E/DX2 analytically ! ! A41 A(16,15,20) 120.5099 calculate D2E/DX2 analytically ! ! A42 A(19,15,20) 126.1398 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 109.0206 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 134.7592 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 116.218 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 107.9635 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 109.0205 calculate D2E/DX2 analytically ! ! A48 A(17,18,22) 116.2177 calculate D2E/DX2 analytically ! ! A49 A(19,18,22) 134.7594 calculate D2E/DX2 analytically ! ! A50 A(4,19,15) 107.5696 calculate D2E/DX2 analytically ! ! A51 A(4,19,18) 100.0784 calculate D2E/DX2 analytically ! ! A52 A(4,19,23) 88.5927 calculate D2E/DX2 analytically ! ! A53 A(15,19,18) 106.9952 calculate D2E/DX2 analytically ! ! A54 A(15,19,23) 126.1624 calculate D2E/DX2 analytically ! ! A55 A(18,19,23) 120.4908 calculate D2E/DX2 analytically ! ! A56 A(1,20,15) 64.2657 calculate D2E/DX2 analytically ! ! A57 A(4,23,19) 64.3099 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -33.7024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 156.0186 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.2359 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.0431 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 65.8715 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) -104.4075 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 68.6824 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,8) -101.5966 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,5) 32.2572 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,13) 156.0104 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -88.4685 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -169.8586 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,13) -46.1054 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,14) 69.4157 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,5) -68.4115 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,13) 55.3417 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,14) 170.8628 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,5) -92.8117 calculate D2E/DX2 analytically ! ! D19 D(20,1,6,13) 30.9415 calculate D2E/DX2 analytically ! ! D20 D(20,1,6,14) 146.4626 calculate D2E/DX2 analytically ! ! D21 D(2,1,15,16) 54.0979 calculate D2E/DX2 analytically ! ! D22 D(2,1,15,19) -57.4516 calculate D2E/DX2 analytically ! ! D23 D(2,1,15,20) 174.8616 calculate D2E/DX2 analytically ! ! D24 D(6,1,15,16) 175.0321 calculate D2E/DX2 analytically ! ! D25 D(6,1,15,19) 63.4826 calculate D2E/DX2 analytically ! ! D26 D(6,1,15,20) -64.2042 calculate D2E/DX2 analytically ! ! D27 D(7,1,15,16) -67.5563 calculate D2E/DX2 analytically ! ! D28 D(7,1,15,19) -179.1058 calculate D2E/DX2 analytically ! ! D29 D(7,1,15,20) 53.2073 calculate D2E/DX2 analytically ! ! D30 D(2,1,20,15) -6.1389 calculate D2E/DX2 analytically ! ! D31 D(6,1,20,15) 115.3213 calculate D2E/DX2 analytically ! ! D32 D(7,1,20,15) -126.7323 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,4) 0.0037 calculate D2E/DX2 analytically ! ! D34 D(1,2,3,9) -170.3301 calculate D2E/DX2 analytically ! ! D35 D(8,2,3,4) 170.3236 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,9) -0.0102 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) 33.6726 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,10) -169.2593 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,19) -65.8983 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,23) -68.7944 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,5) -156.034 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,10) 1.0342 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,19) 104.3951 calculate D2E/DX2 analytically ! ! D44 D(9,3,4,23) 101.499 calculate D2E/DX2 analytically ! ! D45 D(3,4,5,6) -32.1863 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,11) -155.9408 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,12) 88.5382 calculate D2E/DX2 analytically ! ! D48 D(10,4,5,6) 169.9219 calculate D2E/DX2 analytically ! ! D49 D(10,4,5,11) 46.1674 calculate D2E/DX2 analytically ! ! D50 D(10,4,5,12) -69.3536 calculate D2E/DX2 analytically ! ! D51 D(19,4,5,6) 68.4483 calculate D2E/DX2 analytically ! ! D52 D(19,4,5,11) -55.3062 calculate D2E/DX2 analytically ! ! D53 D(19,4,5,12) -170.8272 calculate D2E/DX2 analytically ! ! D54 D(23,4,5,6) 92.8844 calculate D2E/DX2 analytically ! ! D55 D(23,4,5,11) -30.8702 calculate D2E/DX2 analytically ! ! D56 D(23,4,5,12) -146.3912 calculate D2E/DX2 analytically ! ! D57 D(3,4,19,15) 57.6077 calculate D2E/DX2 analytically ! ! D58 D(3,4,19,18) -53.9647 calculate D2E/DX2 analytically ! ! D59 D(3,4,19,23) -174.7046 calculate D2E/DX2 analytically ! ! D60 D(5,4,19,15) -63.3325 calculate D2E/DX2 analytically ! ! D61 D(5,4,19,18) -174.9049 calculate D2E/DX2 analytically ! ! D62 D(5,4,19,23) 64.3552 calculate D2E/DX2 analytically ! ! D63 D(10,4,19,15) 179.2568 calculate D2E/DX2 analytically ! ! D64 D(10,4,19,18) 67.6843 calculate D2E/DX2 analytically ! ! D65 D(10,4,19,23) -53.0555 calculate D2E/DX2 analytically ! ! D66 D(3,4,23,19) 6.3244 calculate D2E/DX2 analytically ! ! D67 D(5,4,23,19) -115.1888 calculate D2E/DX2 analytically ! ! D68 D(10,4,23,19) 126.8791 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,1) -0.0433 calculate D2E/DX2 analytically ! ! D70 D(4,5,6,13) -123.8725 calculate D2E/DX2 analytically ! ! D71 D(4,5,6,14) 119.7649 calculate D2E/DX2 analytically ! ! D72 D(11,5,6,1) 123.784 calculate D2E/DX2 analytically ! ! D73 D(11,5,6,13) -0.0452 calculate D2E/DX2 analytically ! ! D74 D(11,5,6,14) -116.4078 calculate D2E/DX2 analytically ! ! D75 D(12,5,6,1) -119.8498 calculate D2E/DX2 analytically ! ! D76 D(12,5,6,13) 116.321 calculate D2E/DX2 analytically ! ! D77 D(12,5,6,14) -0.0416 calculate D2E/DX2 analytically ! ! D78 D(1,15,16,17) -111.6531 calculate D2E/DX2 analytically ! ! D79 D(1,15,16,21) 68.9251 calculate D2E/DX2 analytically ! ! D80 D(19,15,16,17) 0.3552 calculate D2E/DX2 analytically ! ! D81 D(19,15,16,21) -179.0666 calculate D2E/DX2 analytically ! ! D82 D(20,15,16,17) 153.9835 calculate D2E/DX2 analytically ! ! D83 D(20,15,16,21) -25.4383 calculate D2E/DX2 analytically ! ! D84 D(1,15,19,4) -0.0872 calculate D2E/DX2 analytically ! ! D85 D(1,15,19,18) 106.6939 calculate D2E/DX2 analytically ! ! D86 D(1,15,19,23) -101.5957 calculate D2E/DX2 analytically ! ! D87 D(16,15,19,4) -106.7934 calculate D2E/DX2 analytically ! ! D88 D(16,15,19,18) -0.0123 calculate D2E/DX2 analytically ! ! D89 D(16,15,19,23) 151.6981 calculate D2E/DX2 analytically ! ! D90 D(20,15,19,4) 101.4927 calculate D2E/DX2 analytically ! ! D91 D(20,15,19,18) -151.7262 calculate D2E/DX2 analytically ! ! D92 D(20,15,19,23) -0.0158 calculate D2E/DX2 analytically ! ! D93 D(16,15,20,1) 100.8231 calculate D2E/DX2 analytically ! ! D94 D(19,15,20,1) -110.9129 calculate D2E/DX2 analytically ! ! D95 D(15,16,17,18) -0.5646 calculate D2E/DX2 analytically ! ! D96 D(21,16,17,18) 178.9777 calculate D2E/DX2 analytically ! ! D97 D(16,17,18,19) 0.557 calculate D2E/DX2 analytically ! ! D98 D(16,17,18,22) -178.9665 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,4) 111.6849 calculate D2E/DX2 analytically ! ! D100 D(17,18,19,15) -0.3344 calculate D2E/DX2 analytically ! ! D101 D(17,18,19,23) -153.9731 calculate D2E/DX2 analytically ! ! D102 D(22,18,19,4) -68.9172 calculate D2E/DX2 analytically ! ! D103 D(22,18,19,15) 179.0634 calculate D2E/DX2 analytically ! ! D104 D(22,18,19,23) 25.4247 calculate D2E/DX2 analytically ! ! D105 D(15,19,23,4) 110.858 calculate D2E/DX2 analytically ! ! D106 D(18,19,23,4) -100.8754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335926 1.357723 0.273309 2 6 0 0.923269 0.698591 1.429054 3 6 0 0.924176 -0.698650 1.428800 4 6 0 1.337809 -1.356732 0.272717 5 6 0 2.403530 -0.759999 -0.581683 6 6 0 2.402828 0.762968 -0.580892 7 1 0 1.181267 2.444689 0.174300 8 1 0 0.457316 1.253868 2.257269 9 1 0 0.459125 -1.254940 2.256837 10 1 0 1.184952 -2.443951 0.173354 11 1 0 2.313673 -1.142390 -1.633132 12 1 0 3.394103 -1.127824 -0.192323 13 1 0 2.313445 1.146340 -1.632024 14 1 0 3.392771 1.131330 -0.190432 15 6 0 -0.293536 0.703981 -0.988274 16 6 0 -1.452418 1.139971 -0.160790 17 8 0 -2.121970 0.000773 0.328145 18 6 0 -1.452585 -1.139216 -0.159146 19 6 0 -0.293728 -0.704572 -0.987427 20 1 0 0.095938 1.348014 -1.780751 21 8 0 -1.923161 2.220183 0.157533 22 8 0 -1.923612 -2.218896 0.160560 23 1 0 0.095243 -1.350016 -1.779015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.394445 1.397242 0.000000 4 C 2.714456 2.394434 1.393087 0.000000 5 C 2.521018 2.891665 2.496857 1.490588 0.000000 6 C 1.490527 2.496623 2.891643 2.521120 1.522967 7 H 1.102370 2.165602 3.394179 3.805916 3.512188 8 H 2.172290 1.100629 2.171784 3.395430 3.987864 9 H 3.395463 2.171851 1.100625 2.172367 3.476044 10 H 3.805983 3.394236 2.165693 1.102399 2.211495 11 H 3.292577 3.833982 3.391612 2.151863 1.122426 12 H 3.260497 3.474144 2.985425 2.120614 1.126113 13 H 2.151864 3.391647 3.834410 3.293216 2.178407 14 H 2.120594 2.984701 3.473427 3.260035 2.169976 15 C 2.161971 2.706311 3.048351 2.915120 3.095597 16 C 2.830321 2.892457 3.399342 3.769194 4.319186 17 O 3.715019 3.312466 3.313555 3.716984 4.678324 18 C 3.767959 3.397734 2.892173 2.831982 3.897688 19 C 2.915182 3.047840 2.705823 2.162219 2.728169 20 H 2.399338 3.377732 3.895642 3.615885 3.347605 21 O 3.373262 3.469030 4.271187 4.841644 5.305486 22 O 4.840403 4.269138 3.468354 3.375319 4.626389 23 H 3.617067 3.895398 3.376609 2.398671 2.666442 6 7 8 9 10 6 C 0.000000 7 H 2.211495 0.000000 8 H 3.475796 2.506177 0.000000 9 H 3.987812 4.306472 2.508808 0.000000 10 H 3.512327 4.888642 4.306509 2.506288 0.000000 11 H 2.178427 4.173283 4.931869 4.310902 2.496290 12 H 2.169956 4.218282 4.505294 3.824740 2.597356 13 H 1.122426 2.496067 4.310845 4.932331 4.174096 14 H 1.126116 2.597825 3.824023 4.504407 4.217752 15 C 2.727603 2.560603 3.376345 3.864533 3.666713 16 C 3.896349 2.958187 3.083353 3.903141 4.462272 17 O 4.677722 4.111906 3.456079 3.458138 4.115383 18 C 4.319767 4.460128 3.900466 3.083018 2.961333 19 C 3.096830 3.666479 3.863626 3.375640 2.561123 20 H 2.665272 2.490554 4.055251 4.817612 4.402667 21 O 4.624167 3.112581 3.318031 4.707318 5.604888 22 O 5.306538 5.602633 4.703732 3.316780 3.116727 23 H 3.350395 4.403939 4.816939 4.053339 2.489158 11 12 13 14 15 11 H 0.000000 12 H 1.800963 0.000000 13 H 2.288729 2.900410 0.000000 14 H 2.900971 2.259154 1.800932 0.000000 15 C 3.259213 4.193773 2.721479 3.795792 0.000000 16 C 4.643318 5.350948 4.043055 4.845287 1.489236 17 O 4.982806 5.654350 4.982720 5.653269 2.360218 18 C 4.044422 4.846815 4.645011 5.351059 2.329855 19 C 2.721610 3.796239 3.261707 4.194760 1.408553 20 H 3.338001 4.419362 2.231620 3.666765 1.092927 21 O 5.697731 6.293238 4.722763 5.437445 2.503481 22 O 4.725546 5.439950 5.700072 6.293738 3.538386 23 H 2.232896 3.667347 3.342726 4.422031 2.235022 16 17 18 19 20 16 C 0.000000 17 O 1.408946 0.000000 18 C 2.279188 1.408937 0.000000 19 C 2.329855 2.360235 1.489267 0.000000 20 H 2.250547 3.343893 3.348707 2.234795 0.000000 21 O 1.220568 2.234819 3.406947 3.538386 2.931618 22 O 3.406945 2.234807 1.220568 2.503512 4.535429 23 H 3.348722 3.343769 2.250375 1.092936 2.698030 21 22 23 21 O 0.000000 22 O 4.439080 0.000000 23 H 4.535471 2.931328 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 -1.302733 -1.356899 0.297987 2 6 0 -0.845856 -0.697037 1.436554 3 6 0 -0.846632 0.700205 1.435381 4 6 0 -1.304363 1.357555 0.295617 5 6 0 -2.402223 0.760378 -0.516748 6 6 0 -2.401644 -0.762588 -0.514946 7 1 0 -1.152107 -2.443952 0.193844 8 1 0 -0.348445 -1.251811 2.246611 9 1 0 -0.350016 1.256996 2.244537 10 1 0 -1.155332 2.444687 0.189706 11 1 0 -2.352840 1.142045 -1.571135 12 1 0 -3.377047 1.128593 -0.089822 13 1 0 -2.352801 -1.146683 -1.568476 14 1 0 -3.375871 -1.130559 -0.086443 15 6 0 0.277060 -0.704220 -1.025788 16 6 0 1.466870 -1.139796 -0.243199 17 8 0 2.154851 -0.000352 0.218841 18 6 0 1.467331 1.139392 -0.243117 19 6 0 0.277426 0.704333 -1.025910 20 1 0 -0.142677 -1.348740 -1.802257 21 8 0 1.949401 -2.219852 0.057517 22 8 0 1.950417 2.219228 0.057496 23 1 0 -0.141642 1.349290 -1.802390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578961 0.8579918 0.6508760 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6172867766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\Product\JHooton_endo_QST3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047061742E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.29D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.25D-05 Max=6.33D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.03D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45888 -1.44114 -1.36645 -1.22983 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96998 -0.89294 -0.87036 Alpha occ. eigenvalues -- -0.83219 -0.81046 -0.68080 -0.66069 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62921 -0.60028 -0.58561 -0.57163 Alpha occ. eigenvalues -- -0.55236 -0.54616 -0.54052 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48003 -0.47293 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36840 -0.34509 Alpha virt. eigenvalues -- -0.03568 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10661 0.11412 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150349 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083273 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140068 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140043 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861270 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847296 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847280 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861315 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909882 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900611 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909886 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900630 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206898 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678889 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258646 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678913 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206943 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826753 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265289 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826745 Mulliken charges: 1 1 C -0.083352 2 C -0.150408 3 C -0.150349 4 C -0.083273 5 C -0.140068 6 C -0.140043 7 H 0.138730 8 H 0.152704 9 H 0.152720 10 H 0.138685 11 H 0.090118 12 H 0.099389 13 H 0.090114 14 H 0.099370 15 C -0.206898 16 C 0.321111 17 O -0.258646 18 C 0.321087 19 C -0.206943 20 H 0.173247 21 O -0.265289 22 O -0.265260 23 H 0.173255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055378 2 C 0.002296 3 C 0.002371 4 C 0.055412 5 C 0.049439 6 C 0.049440 15 C -0.033652 16 C 0.321111 17 O -0.258646 18 C 0.321087 19 C -0.033688 21 O -0.265289 22 O -0.265260 APT charges: 1 1 C -0.066220 2 C -0.188963 3 C -0.189158 4 C -0.065839 5 C -0.042067 6 C -0.041875 7 H 0.098142 8 H 0.147428 9 H 0.147441 10 H 0.098066 11 H 0.036095 12 H 0.050520 13 H 0.036098 14 H 0.050483 15 C -0.150985 16 C 1.115157 17 O -0.809843 18 C 1.115100 19 C -0.150908 20 H 0.116788 21 O -0.711127 22 O -0.711081 23 H 0.116744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031923 2 C -0.041535 3 C -0.041716 4 C 0.032228 5 C 0.044548 6 C 0.044706 15 C -0.034197 16 C 1.115157 17 O -0.809843 18 C 1.115100 19 C -0.034164 21 O -0.711127 22 O -0.711081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8591 Y= 0.0021 Z= -1.9263 Tot= 6.1676 N-N= 4.686172867766D+02 E-N=-8.394381038579D+02 KE=-4.711699261053D+01 Exact polarizability: 98.613 -0.011 121.591 -0.864 -0.006 82.616 Approx polarizability: 66.347 -0.011 116.017 -0.835 -0.007 72.213 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 --- -807.0754 -1.8372 -1.2078 -0.1617 -0.0104 0.6654 Low frequencies --- 2.0607 62.4757 111.7515 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.4983217 23.5520592 8.9830919 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 -- -807.0754 62.4757 111.7515 Red. masses -- 6.6995 4.3345 6.7986 Frc consts -- 2.5711 0.0100 0.0500 IR Inten -- 71.2472 1.5312 3.4390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 2 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 3 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 4 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 5 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 6 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 7 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.11 0.00 -0.07 8 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 9 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 10 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 11 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 12 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 13 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 14 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 15 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 18 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 19 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 21 8 -0.01 0.00 0.00 -0.02 -0.05 -0.19 -0.20 -0.01 0.15 22 8 -0.01 0.00 0.00 0.02 -0.05 0.19 -0.21 0.01 0.15 23 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.00 -0.18 4 5 6 A A A Frequencies -- 113.6467 166.3598 187.9677 Red. masses -- 7.1763 15.5170 2.2276 Frc consts -- 0.0546 0.2530 0.0464 IR Inten -- 0.2359 0.9908 0.4163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 2 6 -0.08 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 3 6 0.07 0.08 -0.03 0.05 0.00 -0.01 -0.02 0.08 0.00 4 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.02 5 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 6 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 7 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 8 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 9 1 0.14 0.07 -0.07 0.07 0.00 -0.03 0.00 0.09 -0.02 10 1 0.23 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 11 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 12 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 13 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 14 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 15 6 0.02 -0.18 0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 16 6 0.12 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 17 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 18 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 19 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 20 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 8 0.32 -0.02 -0.16 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 8 -0.31 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 7 8 9 A A A Frequencies -- 221.8426 241.3143 340.3197 Red. masses -- 4.0741 3.2178 3.0431 Frc consts -- 0.1181 0.1104 0.2077 IR Inten -- 4.7013 0.6185 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 2 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 3 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 4 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 5 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 6 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 7 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 8 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 -0.01 0.14 9 1 -0.24 0.00 0.26 -0.23 0.00 0.17 -0.31 0.00 0.15 10 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 11 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 12 1 0.15 -0.01 -0.21 -0.09 0.13 -0.35 0.03 0.00 0.33 13 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 14 1 0.15 0.01 -0.22 0.09 0.13 0.35 0.03 0.00 0.34 15 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 16 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 17 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 18 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 19 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 20 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 21 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 23 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2972 447.4382 492.3439 Red. masses -- 10.8418 7.7046 2.1136 Frc consts -- 0.9831 0.9088 0.3019 IR Inten -- 18.5010 0.2217 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 -0.09 -0.03 0.06 2 6 0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 -0.08 3 6 0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 0.08 4 6 -0.03 0.01 0.06 -0.06 0.00 0.07 0.09 -0.03 -0.06 5 6 0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 0.01 0.01 6 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 0.01 -0.01 7 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 -0.13 -0.03 0.06 8 1 0.07 0.00 0.01 -0.11 -0.06 0.02 0.53 0.06 -0.26 9 1 0.07 0.00 0.01 0.11 -0.06 -0.02 -0.53 0.06 0.26 10 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 0.13 -0.03 -0.06 11 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 -0.14 0.04 0.02 12 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 0.09 0.01 0.19 13 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 0.14 0.04 -0.02 14 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 -0.09 0.01 -0.19 15 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 -0.01 0.02 16 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 0.01 0.02 17 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 18 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 0.01 -0.02 19 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 -0.01 -0.02 20 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 -0.03 -0.05 0.07 21 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 -0.01 0.00 -0.02 22 8 0.32 -0.28 0.22 0.03 -0.01 0.16 0.01 0.00 0.02 23 1 -0.20 -0.01 -0.11 0.08 -0.18 -0.37 0.03 -0.05 -0.07 13 14 15 A A A Frequencies -- 549.6936 583.2395 600.5873 Red. masses -- 6.4131 5.5390 5.4341 Frc consts -- 1.1417 1.1101 1.1549 IR Inten -- 11.8788 0.8292 0.8018 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 -0.05 0.31 0.02 2 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 0.11 0.02 0.19 3 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 0.11 -0.02 0.19 4 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 -0.05 -0.31 0.02 5 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 -0.15 -0.03 -0.11 6 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 -0.15 0.03 -0.11 7 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 -0.07 0.30 0.00 8 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 0.15 -0.19 0.01 9 1 0.05 -0.02 -0.12 0.09 0.04 0.26 0.15 0.19 0.00 10 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 -0.07 -0.30 0.00 11 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 0.11 0.03 -0.08 12 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 -0.16 0.13 -0.28 13 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 0.11 -0.03 -0.08 14 1 0.08 0.10 0.12 -0.19 -0.14 -0.09 -0.16 -0.13 -0.28 15 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 0.04 -0.01 -0.05 16 6 0.23 0.13 0.04 0.09 0.04 0.00 0.07 0.00 -0.08 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 0.06 18 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 -0.08 19 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 0.04 0.01 -0.05 20 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 0.06 0.00 -0.06 21 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 -0.02 -0.01 0.02 22 8 0.19 -0.09 0.09 0.05 -0.03 0.02 -0.02 0.01 0.02 23 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8668 698.3662 732.3239 Red. masses -- 7.2751 12.1314 5.9040 Frc consts -- 1.9696 3.4860 1.8655 IR Inten -- 6.6262 1.4098 5.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 2 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 3 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 4 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 5 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 6 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 7 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 8 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 9 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 10 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 11 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 12 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 13 1 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.02 0.03 -0.03 14 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 15 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 16 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 17 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 18 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 19 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 20 1 0.31 -0.09 -0.15 0.01 -0.25 0.14 -0.41 -0.19 0.20 21 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 22 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 23 1 0.31 0.09 -0.14 0.01 0.25 0.14 0.41 -0.19 -0.20 19 20 21 A A A Frequencies -- 773.3372 800.3155 801.8840 Red. masses -- 6.3578 1.2580 1.1394 Frc consts -- 2.2403 0.4747 0.4317 IR Inten -- 2.2876 0.9361 62.5060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 4 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 7 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 8 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 9 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 10 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 11 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 12 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 13 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 14 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 15 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 16 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 22 23 24 A A A Frequencies -- 879.7581 895.8438 974.0024 Red. masses -- 1.5258 1.1397 1.5949 Frc consts -- 0.6958 0.5389 0.8914 IR Inten -- 1.6586 15.7382 0.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 2 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 3 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 4 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 5 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 6 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 7 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 8 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.21 0.05 -0.21 9 1 0.18 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 10 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.31 -0.01 0.14 11 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 12 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 13 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 14 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 15 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 16 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 18 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 20 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 0.30 -0.16 -0.31 25 26 27 A A A Frequencies -- 980.8251 982.9053 995.1754 Red. masses -- 1.3120 1.4260 1.9004 Frc consts -- 0.7436 0.8117 1.1089 IR Inten -- 1.7822 6.1854 0.0638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 3 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 4 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 6 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 7 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.26 0.06 0.14 8 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 9 1 -0.18 0.00 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 10 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 11 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 12 1 -0.07 -0.16 0.01 -0.04 -0.02 -0.06 -0.11 -0.13 -0.14 13 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 14 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 16 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 19 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.24 -0.18 -0.27 -0.21 0.11 0.21 0.33 -0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7293 1060.4008 1071.3881 Red. masses -- 2.1778 1.6516 1.9835 Frc consts -- 1.4383 1.0942 1.3415 IR Inten -- 1.7626 2.3091 7.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 2 6 0.01 0.02 0.02 0.05 0.01 0.04 -0.02 0.00 0.00 3 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 5 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.02 0.00 -0.04 6 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 7 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 8 1 0.08 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 9 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 10 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 11 1 -0.08 0.17 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 12 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.01 0.15 13 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 14 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 15 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 16 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 17 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 18 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 19 6 -0.03 0.02 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 20 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 1 -0.05 0.19 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.0219 1099.5162 1099.7061 Red. masses -- 1.5996 2.3301 1.7803 Frc consts -- 1.1280 1.6597 1.2686 IR Inten -- 5.1868 7.7739 13.9561 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 5 6 -0.03 0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 0.02 6 6 -0.03 -0.03 -0.02 0.02 0.02 0.01 -0.10 0.01 -0.02 7 1 -0.03 -0.03 0.16 -0.03 0.00 -0.06 -0.05 -0.11 0.16 8 1 0.02 0.03 0.01 0.00 -0.02 -0.01 0.14 0.34 0.19 9 1 0.03 -0.03 0.01 0.01 0.01 0.00 -0.14 0.34 -0.19 10 1 -0.03 0.03 0.16 -0.04 0.00 -0.05 0.05 -0.11 -0.16 11 1 -0.06 -0.05 -0.05 -0.01 -0.04 -0.01 0.08 0.25 0.10 12 1 0.05 0.19 0.01 -0.01 -0.03 -0.04 0.23 0.18 0.22 13 1 -0.06 0.05 -0.05 0.00 0.03 0.00 -0.08 0.25 -0.10 14 1 0.05 -0.19 0.01 0.00 0.03 -0.03 -0.23 0.18 -0.23 15 6 0.11 0.03 0.06 -0.12 0.01 -0.10 0.04 0.02 -0.01 16 6 -0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 0.01 0.00 17 8 -0.03 0.00 -0.02 0.16 0.00 0.10 0.00 -0.06 0.00 18 6 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 0.01 0.00 19 6 0.11 -0.03 0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.01 20 1 -0.27 0.55 -0.16 -0.42 0.43 -0.29 -0.02 -0.12 0.14 21 8 -0.02 0.05 -0.02 0.04 -0.06 0.02 0.00 0.02 0.00 22 8 -0.02 -0.05 -0.02 0.04 0.06 0.02 0.00 0.02 0.00 23 1 -0.27 -0.55 -0.16 -0.43 -0.42 -0.28 0.01 -0.13 -0.15 34 35 36 A A A Frequencies -- 1165.4592 1170.7438 1182.0241 Red. masses -- 1.2128 1.1504 1.2220 Frc consts -- 0.9706 0.9290 1.0060 IR Inten -- 1.6696 1.5589 0.7453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 2 6 0.02 -0.03 0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 3 6 0.02 0.03 0.04 0.00 -0.01 0.00 0.01 0.02 0.04 4 6 -0.01 0.04 0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 5 6 0.00 0.00 -0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 6 6 0.00 0.00 -0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 7 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 8 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 9 1 0.03 0.01 0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 10 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 11 1 -0.26 -0.35 -0.18 -0.05 -0.41 -0.09 0.00 0.11 0.03 12 1 0.22 0.36 0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 13 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 0.22 -0.36 0.16 -0.16 0.50 -0.07 -0.12 0.14 -0.11 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 20 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 0.06 -0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5464 1204.1317 1209.0203 Red. masses -- 1.4142 1.1453 3.0976 Frc consts -- 1.2029 0.9784 2.6677 IR Inten -- 1.1182 31.9758 235.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 2 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.08 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 5 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 6 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 7 1 0.14 0.09 0.16 0.33 0.01 0.46 0.18 0.00 0.31 8 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 9 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 10 1 0.14 -0.09 0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.31 11 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 12 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 13 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 14 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 15 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 16 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 18 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 19 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 20 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4181 1306.4931 1335.6769 Red. masses -- 1.1164 2.8476 1.3215 Frc consts -- 1.0120 2.8638 1.3891 IR Inten -- 2.6871 11.0201 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 2 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 3 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 4 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 5 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 7 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 8 1 -0.02 -0.04 -0.04 -0.01 -0.08 -0.04 0.07 0.39 0.22 9 1 -0.02 0.04 -0.03 0.01 -0.08 0.05 -0.07 0.39 -0.22 10 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 11 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 12 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 13 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 14 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 15 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 16 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 19 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1391.4191 1391.5371 1403.8274 Red. masses -- 1.1146 7.9683 1.4357 Frc consts -- 1.2714 9.0909 1.6670 IR Inten -- 2.9400 207.3316 10.5953 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 3 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 4 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 5 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.06 6 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.06 7 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 8 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 9 1 0.01 -0.04 0.03 0.00 -0.02 -0.01 0.01 0.04 0.00 10 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 11 1 0.44 -0.24 -0.08 -0.11 0.03 0.01 0.48 -0.11 -0.03 12 1 0.07 -0.25 0.41 -0.02 0.05 -0.10 0.11 -0.17 0.41 13 1 -0.43 -0.24 0.08 -0.20 -0.08 0.03 0.48 0.12 -0.03 14 1 -0.07 -0.25 -0.41 -0.03 -0.11 -0.18 0.11 0.17 0.42 15 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 16 6 -0.01 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.27 0.00 -0.18 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 20 1 0.03 -0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 1 -0.03 -0.01 0.01 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2282 1441.3602 1479.9123 Red. masses -- 2.0974 2.3164 5.6570 Frc consts -- 2.4506 2.8353 7.2998 IR Inten -- 1.5362 3.1162 97.9779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 2 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.07 3 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 4 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 5 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 6 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 7 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 8 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 9 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 10 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 11 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.04 12 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 13 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 14 1 -0.05 0.34 0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 49 50 51 A A A Frequencies -- 1544.9349 1672.4750 1695.4186 Red. masses -- 4.5377 9.5407 8.4339 Frc consts -- 6.3812 15.7235 14.2834 IR Inten -- 2.8138 13.5728 18.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.14 0.34 2 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 3 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 4 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 5 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 6 6 -0.06 0.03 -0.06 0.02 0.01 0.01 -0.07 0.01 -0.06 7 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 8 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 9 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 10 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 11 1 -0.10 -0.13 -0.07 0.10 0.09 0.03 0.14 0.05 0.04 12 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 13 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 14 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 15 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3407 2175.7784 2985.5817 Red. masses -- 13.1578 12.8777 1.0862 Frc consts -- 34.1665 35.9185 5.7044 IR Inten -- 616.7772 199.9837 0.5074 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 0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 15 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 19 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0986 3078.4067 3079.2969 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8569 5.8771 IR Inten -- 11.2970 6.3428 2.0292 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 6 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 -0.04 -0.18 0.53 12 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 0.36 -0.13 -0.17 13 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 0.04 -0.19 -0.54 14 1 0.51 0.20 -0.21 0.34 0.12 -0.17 -0.36 -0.13 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.3351 3165.3270 3179.5365 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3631 6.3606 6.4201 IR Inten -- 49.4205 10.8487 45.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 2 6 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.04 3 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 4 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.60 0.06 -0.10 0.74 0.08 0.02 -0.16 -0.02 8 1 0.06 -0.07 0.10 0.09 -0.10 0.15 0.31 -0.35 0.51 9 1 -0.08 -0.09 -0.13 0.07 0.09 0.12 -0.31 -0.35 -0.51 10 1 0.10 0.74 -0.08 -0.08 -0.59 0.06 -0.02 -0.15 0.02 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9041 3220.1586 3226.9650 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6017 6.6718 IR Inten -- 73.9395 52.7807 86.2095 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 9 1 0.30 0.35 0.50 0.00 0.00 0.00 0.01 0.01 0.02 10 1 0.02 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 20 1 0.01 0.02 0.02 0.27 0.41 0.49 -0.27 -0.42 -0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 -0.27 0.41 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.729932103.448142772.78826 X 0.99984 0.00003 0.01762 Y -0.00003 1.00000 -0.00001 Z -0.01762 0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25790 0.85799 0.65088 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.8 (Joules/Mol) 116.08837 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.89 160.79 163.51 239.35 270.44 (Kelvin) 319.18 347.20 489.64 564.43 643.76 708.37 790.89 839.15 864.11 975.30 1004.79 1053.65 1112.66 1151.47 1153.73 1265.77 1288.92 1401.37 1411.19 1414.18 1431.83 1523.27 1525.68 1541.49 1574.05 1581.96 1582.23 1676.83 1684.44 1700.67 1728.76 1732.47 1739.51 1784.68 1879.75 1921.74 2001.94 2002.11 2019.79 2026.12 2073.79 2129.26 2222.81 2406.32 2439.33 3020.48 3130.46 4295.58 4327.98 4429.14 4430.42 4552.77 4554.19 4574.64 4589.55 4633.08 4642.88 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.560 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.248 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.367 0.804 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340059D-68 -68.468446 -157.654424 Total V=0 0.421523D+17 16.624821 38.280065 Vib (Bot) 0.351627D-82 -82.453918 -189.857162 Vib (Bot) 1 0.330436D+01 0.519087 1.195243 Vib (Bot) 2 0.183206D+01 0.262939 0.605439 Vib (Bot) 3 0.180076D+01 0.255456 0.588210 Vib (Bot) 4 0.121281D+01 0.083793 0.192941 Vib (Bot) 5 0.106554D+01 0.027571 0.063484 Vib (Bot) 6 0.890949D+00 -0.050147 -0.115468 Vib (Bot) 7 0.812066D+00 -0.090409 -0.208173 Vib (Bot) 8 0.545509D+00 -0.263198 -0.606035 Vib (Bot) 9 0.456887D+00 -0.340191 -0.783319 Vib (Bot) 10 0.384060D+00 -0.415600 -0.956955 Vib (Bot) 11 0.336079D+00 -0.473558 -1.090409 Vib (Bot) 12 0.285575D+00 -0.544280 -1.253251 Vib (Bot) 13 0.260420D+00 -0.584325 -1.345458 Vib (Bot) 14 0.248473D+00 -0.604721 -1.392422 Vib (V=0) 0.435863D+03 2.639350 6.077327 Vib (V=0) 1 0.384198D+01 0.584555 1.345987 Vib (V=0) 2 0.239906D+01 0.380041 0.875077 Vib (V=0) 3 0.236889D+01 0.374545 0.862421 Vib (V=0) 4 0.181183D+01 0.258119 0.594340 Vib (V=0) 5 0.167702D+01 0.224539 0.517020 Vib (V=0) 6 0.152166D+01 0.182318 0.419802 Vib (V=0) 7 0.145365D+01 0.162460 0.374079 Vib (V=0) 8 0.123999D+01 0.093417 0.215101 Vib (V=0) 9 0.117731D+01 0.070890 0.163230 Vib (V=0) 10 0.113048D+01 0.053262 0.122640 Vib (V=0) 11 0.110245D+01 0.042360 0.097537 Vib (V=0) 12 0.107581D+01 0.031734 0.073071 Vib (V=0) 13 0.106375D+01 0.026841 0.061804 Vib (V=0) 14 0.105834D+01 0.024623 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103551D+07 6.015156 13.850408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006631 0.000046664 -0.000102276 2 6 -0.000054347 -0.000110503 0.000109602 3 6 0.000019501 0.000073471 0.000016530 4 6 -0.000017849 -0.000006325 -0.000037522 5 6 -0.000034209 -0.000010120 0.000023762 6 6 0.000011479 -0.000014759 -0.000016105 7 1 -0.000003536 0.000004541 -0.000009233 8 1 0.000001603 0.000002781 0.000005538 9 1 0.000000626 0.000001330 -0.000000194 10 1 -0.000011561 0.000024635 -0.000009991 11 1 -0.000003904 0.000000213 -0.000000006 12 1 -0.000001053 -0.000001005 -0.000002385 13 1 0.000000862 0.000000576 -0.000001680 14 1 -0.000000225 -0.000000454 0.000000833 15 6 0.000014331 0.000012967 0.000026344 16 6 0.000019673 0.000010929 0.000004347 17 8 -0.000014391 0.000002019 -0.000014853 18 6 0.000015617 -0.000009876 -0.000015015 19 6 0.000049711 -0.000061599 0.000036534 20 1 -0.000006014 0.000005314 -0.000006821 21 8 0.000000130 0.000006575 0.000004865 22 8 0.000009767 -0.000002902 0.000012002 23 1 -0.000002841 0.000025529 -0.000024275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110503 RMS 0.000030221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118618 RMS 0.000012342 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 --- -0.05322 0.00103 0.00320 0.00730 0.00808 Eigenvalues --- 0.00922 0.01038 0.01064 0.01271 0.01386 Eigenvalues --- 0.01401 0.01681 0.01976 0.02132 0.02181 Eigenvalues --- 0.02345 0.02584 0.03032 0.03173 0.03355 Eigenvalues --- 0.03405 0.03408 0.03646 0.03686 0.04243 Eigenvalues --- 0.04259 0.04717 0.06466 0.06676 0.07366 Eigenvalues --- 0.07469 0.09974 0.10970 0.11072 0.11099 Eigenvalues --- 0.12189 0.13904 0.16126 0.16550 0.23547 Eigenvalues --- 0.29368 0.29600 0.30932 0.31497 0.31706 Eigenvalues --- 0.32119 0.34300 0.34902 0.35092 0.35230 Eigenvalues --- 0.35821 0.36138 0.38680 0.38790 0.39848 Eigenvalues --- 0.40207 0.43432 0.49325 0.52492 0.58909 Eigenvalues --- 0.66905 1.17463 1.18323 Eigenvectors required to have negative eigenvalues: R12 R4 R5 R13 A57 1 0.48198 0.48197 0.20608 0.20592 0.14480 D89 A56 D91 D86 D90 1 0.14474 0.14471 -0.14448 0.14152 -0.14140 Angle between quadratic step and forces= 82.49 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079247 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00012 0.00000 0.00007 0.00007 2.63249 R2 2.81669 0.00001 0.00000 0.00001 0.00001 2.81670 R3 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R4 4.08553 -0.00003 0.00000 0.00079 0.00079 4.08632 R5 4.53409 -0.00001 0.00000 -0.00009 -0.00009 4.53400 R6 2.64040 -0.00006 0.00000 0.00000 0.00000 2.64040 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.63255 0.00003 0.00000 -0.00007 -0.00007 2.63249 R9 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R10 2.81680 -0.00003 0.00000 -0.00011 -0.00011 2.81670 R11 2.08323 -0.00002 0.00000 -0.00006 -0.00006 2.08317 R12 4.08600 -0.00004 0.00000 0.00032 0.00032 4.08632 R13 4.53283 -0.00001 0.00000 0.00117 0.00117 4.53400 R14 2.87799 -0.00001 0.00000 0.00000 0.00000 2.87799 R15 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R16 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R17 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R20 2.66178 0.00001 0.00000 -0.00012 -0.00012 2.66166 R21 2.06533 0.00001 0.00000 0.00000 0.00001 2.06534 R22 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 R23 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R24 2.66250 0.00001 0.00000 0.00005 0.00005 2.66255 R25 2.81431 -0.00002 0.00000 -0.00007 -0.00007 2.81424 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.09291 0.00000 0.00000 0.00012 0.00012 2.09303 A2 2.09383 0.00000 0.00000 0.00009 0.00009 2.09392 A3 1.68887 0.00000 0.00000 -0.00026 -0.00026 1.68861 A4 2.15948 0.00000 0.00000 -0.00031 -0.00031 2.15917 A5 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A6 1.65531 0.00000 0.00000 -0.00011 -0.00011 1.65520 A7 1.44818 0.00000 0.00000 0.00040 0.00040 1.44858 A8 1.71126 0.00000 0.00000 -0.00017 -0.00017 1.71110 A9 1.42487 0.00000 0.00000 -0.00062 -0.00062 1.42425 A10 2.06329 -0.00002 0.00000 -0.00003 -0.00003 2.06326 A11 2.10716 0.00001 0.00000 0.00000 0.00000 2.10716 A12 2.10009 0.00001 0.00000 0.00004 0.00004 2.10013 A13 2.06319 0.00001 0.00000 0.00008 0.00008 2.06326 A14 2.10020 -0.00001 0.00000 -0.00007 -0.00007 2.10013 A15 2.10719 -0.00001 0.00000 -0.00002 -0.00002 2.10716 A16 2.09307 0.00001 0.00000 -0.00004 -0.00004 2.09303 A17 2.09384 0.00000 0.00000 0.00008 0.00008 2.09392 A18 1.68819 0.00001 0.00000 0.00042 0.00042 1.68861 A19 2.15881 0.00001 0.00000 0.00036 0.00036 2.15917 A20 2.02895 0.00000 0.00000 0.00012 0.00012 2.02907 A21 1.65558 -0.00001 0.00000 -0.00038 -0.00038 1.65520 A22 1.44946 -0.00001 0.00000 -0.00088 -0.00088 1.44858 A23 1.71157 -0.00001 0.00000 -0.00047 -0.00047 1.71110 A24 1.42411 0.00000 0.00000 0.00015 0.00015 1.42425 A25 1.98199 0.00002 0.00000 0.00000 0.00000 1.98199 A26 1.92125 -0.00001 0.00000 0.00005 0.00005 1.92130 A27 1.87545 -0.00001 0.00000 0.00001 0.00001 1.87546 A28 1.91892 -0.00001 0.00000 -0.00002 -0.00002 1.91890 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.85775 0.00000 0.00000 -0.00005 -0.00005 1.85771 A31 1.98193 -0.00001 0.00000 0.00006 0.00006 1.98199 A32 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A33 1.87549 0.00000 0.00000 -0.00003 -0.00003 1.87546 A34 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A35 1.90380 0.00000 0.00000 -0.00002 -0.00002 1.90377 A36 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A37 1.74542 -0.00001 0.00000 0.00029 0.00029 1.74572 A38 1.87773 0.00000 0.00000 -0.00015 -0.00015 1.87757 A39 1.54714 0.00001 0.00000 -0.00043 -0.00043 1.54671 A40 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A41 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10329 A42 2.20156 0.00000 0.00000 0.00015 0.00015 2.20170 A43 1.90277 -0.00001 0.00000 -0.00005 -0.00005 1.90272 A44 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A45 2.02839 0.00001 0.00000 0.00001 0.00001 2.02839 A46 1.88432 0.00001 0.00000 0.00002 0.00001 1.88433 A47 1.90277 -0.00001 0.00000 -0.00005 -0.00005 1.90272 A48 2.02838 0.00001 0.00000 0.00001 0.00001 2.02839 A49 2.35200 0.00000 0.00000 0.00004 0.00004 2.35203 A50 1.87744 0.00000 0.00000 0.00013 0.00013 1.87757 A51 1.74670 -0.00001 0.00000 -0.00098 -0.00098 1.74572 A52 1.54623 0.00001 0.00000 0.00048 0.00048 1.54671 A53 1.86742 0.00000 0.00000 0.00006 0.00006 1.86748 A54 2.20195 -0.00001 0.00000 -0.00024 -0.00024 2.20170 A55 2.10296 0.00000 0.00000 0.00033 0.00033 2.10329 A56 1.12165 -0.00001 0.00000 0.00042 0.00042 1.12207 A57 1.12242 -0.00001 0.00000 -0.00035 -0.00035 1.12207 D1 -0.58822 0.00000 0.00000 0.00044 0.00044 -0.58778 D2 2.72304 0.00000 0.00000 0.00035 0.00035 2.72339 D3 2.95372 0.00000 0.00000 -0.00015 -0.00015 2.95357 D4 -0.01821 0.00000 0.00000 -0.00024 -0.00024 -0.01845 D5 1.14967 0.00000 0.00000 0.00019 0.00019 1.14986 D6 -1.82225 0.00000 0.00000 0.00009 0.00009 -1.82216 D7 1.19873 0.00000 0.00000 0.00087 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0.00000 -0.00006 -0.00006 1.94921 D100 -0.00584 0.00000 0.00000 0.00018 0.00018 -0.00566 D101 -2.68734 0.00001 0.00000 -0.00001 -0.00001 -2.68735 D102 -1.20283 0.00000 0.00000 0.00030 0.00030 -1.20254 D103 3.12525 0.00000 0.00000 0.00053 0.00053 3.12578 D104 0.44375 0.00001 0.00000 0.00034 0.00034 0.44409 D105 1.93484 0.00001 0.00000 0.00047 0.00047 1.93531 D106 -1.76061 0.00001 0.00000 0.00083 0.00083 -1.75978 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 13:55:52 2013.