Entering Link 1 = C:\G09W\l1.exe PID= 4352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\Boat TS\2nd_opt.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.15459 2.79384 -0.14207 C 1.14757 1.54736 0.33176 C 0.60762 0.34516 -0.39337 C -0.51297 -0.07913 0.58684 C -0.35118 0.9799 1.64274 C -1.28043 1.87188 1.98789 H 1.55373 3.6245 0.43405 H 1.54887 1.3584 1.32947 H 0.61913 1.00638 2.14274 H -2.26155 1.88604 1.51666 H -1.10105 2.61934 2.75624 H 0.76406 3.0316 -1.1299 H 0.23071 0.5822 -1.397 H 1.35542 -0.45155 -0.51754 H -1.50895 -0.07647 0.12471 H -0.34654 -1.09595 0.9712 ------- 2nd opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52667 -0.08431 0.59882 C -0.36487 0.97471 1.65473 C -1.29413 1.8667 1.99987 C 1.14089 2.78865 -0.13009 C 1.13387 1.54217 0.34374 C 0.59393 0.33997 -0.38139 H -1.52264 -0.08166 0.13669 H 0.60543 1.00119 2.15472 H 1.53517 1.35321 1.34145 H 0.21701 0.57701 -1.38502 H 1.34172 -0.45674 -0.50556 H -0.36024 -1.10114 0.98318 H -1.11474 2.61415 2.76822 H -2.27525 1.88085 1.52865 H 0.75037 3.02642 -1.11792 H 1.54003 3.61932 0.44602 Iteration 1 RMS(Cart)= 0.11105858 RMS(Int)= 0.56411925 Iteration 2 RMS(Cart)= 0.06655224 RMS(Int)= 0.51065818 Iteration 3 RMS(Cart)= 0.06183840 RMS(Int)= 0.46653981 Iteration 4 RMS(Cart)= 0.06099245 RMS(Int)= 0.42795502 Iteration 5 RMS(Cart)= 0.05767622 RMS(Int)= 0.39361448 Iteration 6 RMS(Cart)= 0.05675025 RMS(Int)= 0.36343526 Iteration 7 RMS(Cart)= 0.05664138 RMS(Int)= 0.33762505 Iteration 8 RMS(Cart)= 0.04902663 RMS(Int)= 0.31385859 Iteration 9 RMS(Cart)= 0.04521854 RMS(Int)= 0.29205902 Iteration 10 RMS(Cart)= 0.03665226 RMS(Int)= 0.27694271 Iteration 11 RMS(Cart)= 0.03293394 RMS(Int)= 0.26753880 Iteration 12 RMS(Cart)= 0.02834010 RMS(Int)= 0.26079110 Iteration 13 RMS(Cart)= 0.02759989 RMS(Int)= 0.25584686 Iteration 14 RMS(Cart)= 0.02345512 RMS(Int)= 0.25273109 Iteration 15 RMS(Cart)= 0.01454008 RMS(Int)= 0.25032111 Iteration 16 RMS(Cart)= 0.01221677 RMS(Int)= 0.24873193 Iteration 17 RMS(Cart)= 0.00936335 RMS(Int)= 0.24788735 Iteration 18 RMS(Cart)= 0.00716677 RMS(Int)= 0.24744220 Iteration 19 RMS(Cart)= 0.00547085 RMS(Int)= 0.24722117 Iteration 20 RMS(Cart)= 0.00416959 RMS(Int)= 0.24712304 Iteration 21 RMS(Cart)= 0.00317389 RMS(Int)= 0.24708965 Iteration 22 RMS(Cart)= 0.00241381 RMS(Int)= 0.24708839 Iteration 23 RMS(Cart)= 0.00183456 RMS(Int)= 0.24710148 Iteration 24 RMS(Cart)= 0.00139366 RMS(Int)= 0.24711958 Iteration 25 RMS(Cart)= 0.00105837 RMS(Int)= 0.24713807 Iteration 26 RMS(Cart)= 0.00080354 RMS(Int)= 0.24715485 Iteration 27 RMS(Cart)= 0.00060996 RMS(Int)= 0.24716918 Iteration 28 RMS(Cart)= 0.00046296 RMS(Int)= 0.24718098 Iteration 29 RMS(Cart)= 0.00035136 RMS(Int)= 0.24719047 Iteration 30 RMS(Cart)= 0.00026664 RMS(Int)= 0.24719798 Iteration 31 RMS(Cart)= 0.00020234 RMS(Int)= 0.24720386 Iteration 32 RMS(Cart)= 0.00015355 RMS(Int)= 0.24720843 Iteration 33 RMS(Cart)= 0.00011652 RMS(Int)= 0.24721196 Iteration 34 RMS(Cart)= 0.00008842 RMS(Int)= 0.24721467 Iteration 35 RMS(Cart)= 0.00006709 RMS(Int)= 0.24721676 Iteration 36 RMS(Cart)= 0.00005091 RMS(Int)= 0.24721835 Iteration 37 RMS(Cart)= 0.00003863 RMS(Int)= 0.24721956 Iteration 38 RMS(Cart)= 0.00002932 RMS(Int)= 0.24722049 Iteration 39 RMS(Cart)= 0.00002225 RMS(Int)= 0.24722120 Iteration 40 RMS(Cart)= 0.00001688 RMS(Int)= 0.24722173 Iteration 41 RMS(Cart)= 0.00001281 RMS(Int)= 0.24722214 Iteration 42 RMS(Cart)= 0.00000972 RMS(Int)= 0.24722246 Iteration 43 RMS(Cart)= 0.00000738 RMS(Int)= 0.24722269 Iteration 44 RMS(Cart)= 0.00000560 RMS(Int)= 0.24722287 Iteration 45 RMS(Cart)= 0.00000425 RMS(Int)= 0.24722301 Iteration 46 RMS(Cart)= 0.00000323 RMS(Int)= 0.24722311 Iteration 47 RMS(Cart)= 0.00000245 RMS(Int)= 0.24722319 Iteration 48 RMS(Cart)= 0.00000186 RMS(Int)= 0.24722325 Iteration 49 RMS(Cart)= 0.00000141 RMS(Int)= 0.24722330 Iteration 50 RMS(Cart)= 0.00000107 RMS(Int)= 0.24722333 Iteration 51 RMS(Cart)= 0.00000081 RMS(Int)= 0.24722336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R3 R(1,12) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R4 R(2,3) 1.4002 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4557 1.5481 3.3639 estimate D2E/DX2 ! ! R7 R(3,13) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4376 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4376 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4557 3.3639 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 175.0127 121.8691 113.037 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.0955 121.6515 112.9145 estimate D2E/DX2 ! ! A3 A(7,1,12) 57.3591 116.4789 106.656 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.207 125.2858 125.2858 estimate D2E/DX2 ! ! A5 A(1,2,8) 116.8765 118.981 115.7285 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.8766 115.7286 118.981 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.8225 100.0 60.9893 estimate D2E/DX2 ! ! A8 A(2,3,13) 175.013 113.037 121.8691 estimate D2E/DX2 ! ! A9 A(2,3,14) 118.0954 112.9146 121.6515 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7763 112.9206 98.0286 estimate D2E/DX2 ! ! A11 A(4,3,14) 161.0515 111.4175 112.0105 estimate D2E/DX2 ! ! A12 A(13,3,14) 57.3595 106.6559 116.4789 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.147 100.0 60.9892 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.1741 112.9206 112.0107 estimate D2E/DX2 ! ! A15 A(3,4,16) 104.0199 111.4175 98.0288 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4899 113.037 121.6515 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.9109 112.9145 121.8691 estimate D2E/DX2 ! ! A18 A(15,4,16) 112.9866 106.656 116.4789 estimate D2E/DX2 ! ! A19 A(4,5,6) 127.4093 125.2858 125.2858 estimate D2E/DX2 ! ! A20 A(4,5,9) 116.2926 115.7285 118.981 estimate D2E/DX2 ! ! A21 A(6,5,9) 116.2927 118.981 115.7286 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4899 121.6515 113.037 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.911 121.8691 112.9146 estimate D2E/DX2 ! ! A24 A(10,6,11) 112.9866 116.4789 106.6559 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.8225 60.9893 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7765 98.0289 112.9206 estimate D2E/DX2 ! ! A27 A(6,1,12) 161.0513 112.0106 111.4175 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.147 60.9893 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.174 112.0106 112.9206 estimate D2E/DX2 ! ! A30 A(1,6,11) 104.0198 98.0286 111.4175 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -91.7761 179.5642 -1.7242 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 90.6046 0.387 179.0751 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -68.0548 -0.7187 -122.9158 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 114.3259 -179.896 57.8835 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -110.8007 -118.5881 -98.5797 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 91.7763 1.7242 -179.5638 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 68.0549 122.9158 0.7188 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 66.8187 60.6129 80.5971 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -90.6044 -179.0747 -0.3869 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -114.3258 -57.8831 179.8956 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.1456 0.0 -0.0001 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.0992 120.3967 115.0263 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.4605 -119.5943 -122.106 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 178.1764 -120.3966 122.1059 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -63.87 0.0001 -122.8677 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 58.5702 120.0091 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -176.7438 119.5944 -115.0266 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -58.7902 -120.0089 -0.0002 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 63.65 0.0001 122.8675 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.3022 118.5882 98.58 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.8058 -60.6125 -80.5973 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.6882 -1.7242 -0.7187 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.2038 179.0751 -179.896 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.1766 -122.9158 179.5642 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7154 57.8835 0.387 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.6883 0.7188 1.7242 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.1769 -179.5638 122.9158 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.2037 179.8956 -179.0747 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7151 -0.3869 -57.8831 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 110.8007 98.5798 118.5882 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -66.8186 -80.5974 -60.6125 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.1458 0.0 -0.0002 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.0994 -115.0265 -120.3968 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.4605 122.106 119.5942 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -178.1764 -122.1059 120.3965 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 63.87 122.8676 -0.0001 estimate D2E/DX2 ! ! D37 D(7,1,6,11) -58.5702 0.0002 -120.0091 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 176.7437 115.0265 -119.5945 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 58.7901 0.0 120.0089 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -63.6501 -122.8675 -0.0001 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.3021 -98.5799 -118.5881 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.8059 80.597 60.6129 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745936 2.763177 0.201119 2 6 0 1.057057 1.408494 0.370128 3 6 0 0.921434 0.402186 -0.593966 4 6 0 -0.857159 -0.292492 0.950157 5 6 0 -0.376616 0.875061 1.637696 6 6 0 -1.038299 2.144418 1.770811 7 1 0 0.593529 3.833239 0.042720 8 1 0 1.404086 1.101356 1.358770 9 1 0 0.609074 0.792618 2.100073 10 1 0 -2.033342 2.280535 1.338920 11 1 0 -0.859279 2.782642 2.640223 12 1 0 1.364837 3.352672 -0.481911 13 1 0 0.905613 -0.365307 -1.371176 14 1 0 1.581987 0.431373 -1.465683 15 1 0 -1.843615 -0.271907 0.479360 16 1 0 -0.556215 -1.294582 1.267181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400188 0.000000 3 C 2.497445 1.400188 0.000000 4 C 3.531017 2.625645 2.455665 0.000000 5 C 2.624664 1.986630 2.624664 1.437641 0.000000 6 C 2.455665 2.625645 3.531019 2.577754 1.437641 7 H 1.092407 2.490270 3.504998 4.466497 3.497992 8 H 2.129546 1.091868 2.129547 2.687565 1.816565 9 H 2.740048 1.890160 2.740046 2.156296 1.091868 10 H 3.041697 3.354039 3.999368 2.855698 2.193026 11 H 2.919988 3.273219 4.392891 3.508957 2.208368 12 H 1.094108 2.144883 2.985720 4.502811 3.696478 13 H 3.504999 2.490270 1.092407 2.915691 3.497990 14 H 2.985719 2.144882 1.094108 3.508518 3.696478 15 H 3.999365 3.354039 3.041698 1.093237 2.193026 16 H 4.392891 3.273220 2.919990 1.093278 2.208367 6 7 8 9 10 6 C 0.000000 7 H 2.915695 0.000000 8 H 2.687564 3.138817 0.000000 9 H 2.156297 3.671284 1.129998 0.000000 10 H 1.093237 3.315340 3.634111 3.126598 0.000000 11 H 1.093278 3.156174 3.097042 2.531407 1.823163 12 H 3.508517 1.049333 2.908276 3.713718 4.001565 13 H 4.466497 4.441204 3.138819 3.671280 4.794012 14 H 4.502812 3.850328 2.908275 3.713715 4.935160 15 H 2.855697 4.794012 3.634112 3.126597 2.699963 16 H 3.508955 5.395903 3.097045 2.531405 3.868916 11 12 13 14 15 11 H 0.000000 12 H 3.875481 0.000000 13 H 5.395901 3.850331 0.000000 14 H 5.324163 3.090137 1.049340 0.000000 15 H 3.868916 4.935157 3.315337 4.001568 0.000000 16 H 4.312870 5.324165 3.156172 3.875484 1.823163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.206095 1.248723 -0.161535 2 6 0 0.953022 0.000000 0.419129 3 6 0 1.206097 -1.248722 -0.161534 4 6 0 -1.248926 -1.288877 -0.200733 5 6 0 -1.033502 0.000000 0.398600 6 6 0 -1.248928 1.288876 -0.200732 7 1 0 1.488761 2.220602 -0.572514 8 1 0 0.479992 0.000001 1.403212 9 1 0 -0.649868 -0.000002 1.420852 10 1 0 -1.644404 1.349981 -1.218097 11 1 0 -1.509435 2.156434 0.411424 12 1 0 2.248440 1.545071 -0.312429 13 1 0 1.488760 -2.220602 -0.572514 14 1 0 2.248443 -1.545066 -0.312424 15 1 0 -1.644401 -1.349981 -1.218099 16 1 0 -1.509435 -2.156435 0.411422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2504801 3.7373703 2.2312145 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3753792669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -230.972366793 A.U. after 17 cycles Convg = 0.9670D-08 -V/T = 2.0007 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22124 -11.20575 -11.20547 -11.18589 -11.12773 Alpha occ. eigenvalues -- -11.12720 -1.10787 -1.01393 -0.93472 -0.90099 Alpha occ. eigenvalues -- -0.86040 -0.76253 -0.67362 -0.65549 -0.59823 Alpha occ. eigenvalues -- -0.59076 -0.54145 -0.50337 -0.47891 -0.37741 Alpha occ. eigenvalues -- -0.31804 -0.24492 -0.19241 Alpha virt. eigenvalues -- 0.03207 0.09940 0.22171 0.24863 0.28522 Alpha virt. eigenvalues -- 0.28967 0.30174 0.32545 0.34869 0.36198 Alpha virt. eigenvalues -- 0.37334 0.39950 0.48133 0.54305 0.54461 Alpha virt. eigenvalues -- 0.62771 0.62820 0.86720 0.92574 0.96306 Alpha virt. eigenvalues -- 0.98758 1.01766 1.02250 1.04889 1.05320 Alpha virt. eigenvalues -- 1.05607 1.09225 1.14431 1.15712 1.20673 Alpha virt. eigenvalues -- 1.26170 1.28473 1.31122 1.31198 1.32081 Alpha virt. eigenvalues -- 1.33538 1.33830 1.35723 1.36833 1.38865 Alpha virt. eigenvalues -- 1.42114 1.45419 1.53567 1.54773 1.63529 Alpha virt. eigenvalues -- 1.67142 1.86930 2.02902 2.13593 2.28514 Alpha virt. eigenvalues -- 3.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.782417 0.427841 -0.181725 -0.008256 -0.024166 0.043661 2 C 0.427841 5.596414 0.427842 -0.061914 -0.421229 -0.061914 3 C -0.181725 0.427842 5.782415 0.043661 -0.024166 -0.008256 4 C -0.008256 -0.061914 0.043661 5.202358 0.446987 -0.057546 5 C -0.024166 -0.421229 -0.024166 0.446987 5.841794 0.446987 6 C 0.043661 -0.061914 -0.008256 -0.057546 0.446987 5.202357 7 H 0.371981 0.006165 0.004028 0.000007 -0.003250 -0.006306 8 H -0.093487 0.489902 -0.093487 -0.007413 -0.091202 -0.007413 9 H 0.009391 -0.078671 0.009391 -0.043019 0.422851 -0.043019 10 H -0.001101 -0.000616 0.000381 0.000157 -0.048519 0.382635 11 H -0.003798 0.002453 -0.000056 0.001584 -0.044825 0.384621 12 H 0.273351 -0.059476 -0.010596 0.000013 0.003712 0.001695 13 H 0.004028 0.006165 0.371981 -0.006306 -0.003250 0.000007 14 H -0.010596 -0.059476 0.273353 0.001695 0.003712 0.000013 15 H 0.000381 -0.000616 -0.001101 0.382635 -0.048519 0.000157 16 H -0.000056 0.002453 -0.003798 0.384621 -0.044825 0.001584 7 8 9 10 11 12 1 C 0.371981 -0.093487 0.009391 -0.001101 -0.003798 0.273351 2 C 0.006165 0.489902 -0.078671 -0.000616 0.002453 -0.059476 3 C 0.004028 -0.093487 0.009391 0.000381 -0.000056 -0.010596 4 C 0.000007 -0.007413 -0.043019 0.000157 0.001584 0.000013 5 C -0.003250 -0.091202 0.422851 -0.048519 -0.044825 0.003712 6 C -0.006306 -0.007413 -0.043019 0.382635 0.384621 0.001695 7 H 0.489267 -0.000424 0.000093 0.000290 -0.000257 -0.149141 8 H -0.000424 0.576433 -0.045302 -0.000192 0.000722 0.003927 9 H 0.000093 -0.045302 0.503984 0.002133 -0.001970 -0.000300 10 H 0.000290 -0.000192 0.002133 0.473098 -0.027527 -0.000110 11 H -0.000257 0.000722 -0.001970 -0.027527 0.460810 0.000074 12 H -0.149141 0.003927 -0.000300 -0.000110 0.000074 0.750942 13 H -0.000020 -0.000424 0.000093 0.000000 0.000000 0.000005 14 H 0.000005 0.003927 -0.000300 -0.000002 0.000001 0.001326 15 H 0.000000 -0.000192 0.002133 0.001092 -0.000014 -0.000002 16 H 0.000000 0.000722 -0.001970 -0.000014 -0.000030 0.000001 13 14 15 16 1 C 0.004028 -0.010596 0.000381 -0.000056 2 C 0.006165 -0.059476 -0.000616 0.002453 3 C 0.371981 0.273353 -0.001101 -0.003798 4 C -0.006306 0.001695 0.382635 0.384621 5 C -0.003250 0.003712 -0.048519 -0.044825 6 C 0.000007 0.000013 0.000157 0.001584 7 H -0.000020 0.000005 0.000000 0.000000 8 H -0.000424 0.003927 -0.000192 0.000722 9 H 0.000093 -0.000300 0.002133 -0.001970 10 H 0.000000 -0.000002 0.001092 -0.000014 11 H 0.000000 0.000001 -0.000014 -0.000030 12 H 0.000005 0.001326 -0.000002 0.000001 13 H 0.489265 -0.149141 0.000290 -0.000257 14 H -0.149141 0.750939 -0.000110 0.000074 15 H 0.000290 -0.000110 0.473099 -0.027528 16 H -0.000257 0.000074 -0.027528 0.460810 Mulliken atomic charges: 1 1 C -0.589867 2 C -0.215324 3 C -0.589868 4 C -0.279264 5 C -0.412092 6 C -0.279263 7 H 0.287562 8 H 0.263901 9 H 0.264482 10 H 0.218296 11 H 0.228212 12 H 0.184578 13 H 0.287563 14 H 0.184578 15 H 0.218296 16 H 0.228212 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.117728 2 C 0.048577 3 C -0.117728 4 C 0.167244 5 C -0.147611 6 C 0.167245 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 619.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6249 Y= 0.0000 Z= -0.2314 Tot= 0.6663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6970 YY= -34.3790 ZZ= -39.4582 XY= 0.0000 XZ= -0.2183 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5189 YY= 2.7990 ZZ= -2.2801 XY= 0.0000 XZ= -0.2183 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0972 YYY= 0.0000 ZZZ= 2.1844 XYY= 5.2945 XXY= 0.0001 XXZ= -7.6852 XZZ= -4.5680 YZZ= 0.0000 YYZ= -7.9381 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.4264 YYYY= -331.4760 ZZZZ= -84.8982 XXXY= 0.0001 XXXZ= 0.8018 YYYX= 0.0002 YYYZ= -0.0001 ZZZX= 5.3650 ZZZY= 0.0000 XXYY= -82.2934 XXZZ= -84.5129 YYZZ= -74.1058 XXYZ= -0.0001 YYXZ= -17.1932 ZZXY= 0.0000 N-N= 2.253753792669D+02 E-N=-9.878487923407D+02 KE= 2.308099591250D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052176200 0.037158050 -0.022545722 2 6 0.073470633 0.017754999 -0.036503944 3 6 0.055589383 -0.008756145 -0.038008801 4 6 -0.017900056 0.041944012 0.034773675 5 6 -0.093310734 -0.029249093 0.066254436 6 6 -0.010594565 -0.056335786 0.001676469 7 1 -0.040853214 0.010359141 0.094524776 8 1 0.016580845 0.020804119 -0.058117742 9 1 -0.078486273 -0.023366135 0.052061722 10 1 0.015960602 -0.002298240 -0.003738514 11 1 0.012265236 -0.003969811 -0.019937424 12 1 0.017944015 -0.058947243 -0.089125139 13 1 -0.034844100 -0.070481398 0.067300969 14 1 0.005946873 0.102446715 -0.034773706 15 1 0.015330343 0.006180499 -0.000883285 16 1 0.010724812 0.016756316 -0.012957769 ------------------------------------------------------------------- Cartesian Forces: Max 0.102446715 RMS 0.044925404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096673215 RMS 0.036023091 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00341 0.00777 0.01167 0.01591 0.02042 Eigenvalues --- 0.02087 0.02525 0.02641 0.03206 0.03602 Eigenvalues --- 0.03858 0.04822 0.04908 0.04971 0.05338 Eigenvalues --- 0.07260 0.08116 0.08436 0.09855 0.11077 Eigenvalues --- 0.13523 0.14814 0.15897 0.15980 0.15988 Eigenvalues --- 0.15998 0.16398 0.21860 0.34342 0.34342 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.36469 0.38490 Eigenvalues --- 0.43752 0.443251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D19 D40 D18 D39 D17 1 0.39838 -0.39838 0.39825 -0.39825 0.39507 D38 D3 D7 D4 D10 1 -0.39507 0.11761 -0.11761 0.08045 -0.08045 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00048 0.00048 0.00000 0.02525 2 R2 0.00189 0.00189 0.00000 0.00777 3 R3 0.00190 0.00190 0.00000 0.01167 4 R4 -0.00048 -0.00048 0.03199 0.01591 5 R5 0.00000 0.00000 0.00373 0.02042 6 R6 0.28082 0.28082 0.01336 0.02087 7 R7 -0.00189 -0.00189 0.02179 0.00341 8 R8 -0.00190 -0.00190 -0.03547 0.02641 9 R9 -0.04819 -0.04819 -0.02915 0.03206 10 R10 -0.00161 -0.00161 0.00000 0.03602 11 R11 -0.00219 -0.00219 0.06961 0.03858 12 R12 0.04819 0.04819 -0.01663 0.04822 13 R13 0.00000 0.00000 -0.03515 0.04908 14 R14 0.00161 0.00161 0.00000 0.04971 15 R15 0.00219 0.00219 0.00000 0.05338 16 R16 -0.28082 -0.28082 0.00000 0.07260 17 A1 0.03259 0.03259 -0.01051 0.08116 18 A2 0.00602 0.00602 0.00000 0.08436 19 A3 0.00960 0.00960 -0.05737 0.09855 20 A4 0.00000 0.00000 -0.01927 0.11077 21 A5 -0.00722 -0.00722 0.00000 0.13523 22 A6 0.00722 0.00722 0.04374 0.14814 23 A7 0.00845 0.00845 0.00000 0.15897 24 A8 -0.03260 -0.03260 0.05947 0.15980 25 A9 -0.00602 -0.00602 0.00000 0.15988 26 A10 0.01225 0.01225 0.00000 0.15998 27 A11 -0.00808 -0.00808 0.00000 0.16398 28 A12 -0.00960 -0.00960 0.05933 0.21860 29 A13 -0.11551 -0.11551 0.00035 0.34342 30 A14 0.01515 0.01515 0.02406 0.34342 31 A15 0.00085 0.00085 -0.00013 0.34436 32 A16 0.00248 0.00248 -0.01143 0.34437 33 A17 0.04383 0.04383 -0.00005 0.34441 34 A18 0.00602 0.00602 -0.00943 0.34441 35 A19 0.00000 0.00000 0.00001 0.34536 36 A20 0.00515 0.00515 0.00151 0.34536 37 A21 -0.00515 -0.00515 -0.02660 0.34598 38 A22 -0.00248 -0.00248 -0.02352 0.34598 39 A23 -0.04382 -0.04382 -0.03912 0.36469 40 A24 -0.00602 -0.00602 0.00000 0.38490 41 A25 -0.00845 -0.00845 -0.04534 0.43752 42 A26 -0.01224 -0.01224 -0.00001 0.44325 43 A27 0.00808 0.00808 0.000001000.00000 44 A28 0.11551 0.11551 0.000001000.00000 45 A29 -0.01515 -0.01515 0.000001000.00000 46 A30 -0.00085 -0.00085 0.000001000.00000 47 D1 0.29202 0.29202 0.000001000.00000 48 D2 0.29187 0.29187 0.000001000.00000 49 D3 -0.08851 -0.08851 0.000001000.00000 50 D4 -0.08866 -0.08866 0.000001000.00000 51 D5 0.01715 0.01715 0.000001000.00000 52 D6 0.29202 0.29202 0.000001000.00000 53 D7 -0.08851 -0.08851 0.000001000.00000 54 D8 0.01700 0.01700 0.000001000.00000 55 D9 0.29187 0.29187 0.000001000.00000 56 D10 -0.08866 -0.08866 0.000001000.00000 57 D11 -0.04724 -0.04724 0.000001000.00000 58 D12 -0.08691 -0.08691 0.000001000.00000 59 D13 -0.07065 -0.07065 0.000001000.00000 60 D14 -0.08291 -0.08291 0.000001000.00000 61 D15 -0.12258 -0.12258 0.000001000.00000 62 D16 -0.10633 -0.10633 0.000001000.00000 63 D17 0.23908 0.23908 0.000001000.00000 64 D18 0.19941 0.19941 0.000001000.00000 65 D19 0.21566 0.21566 0.000001000.00000 66 D20 -0.03401 -0.03401 0.000001000.00000 67 D21 -0.03397 -0.03397 0.000001000.00000 68 D22 0.01075 0.01075 0.000001000.00000 69 D23 0.01079 0.01079 0.000001000.00000 70 D24 -0.10251 -0.10251 0.000001000.00000 71 D25 -0.10247 -0.10247 0.000001000.00000 72 D26 0.01075 0.01075 0.000001000.00000 73 D27 -0.10251 -0.10251 0.000001000.00000 74 D28 0.01079 0.01079 0.000001000.00000 75 D29 -0.10247 -0.10247 0.000001000.00000 76 D30 0.01715 0.01715 0.000001000.00000 77 D31 0.01700 0.01700 0.000001000.00000 78 D32 -0.04724 -0.04724 0.000001000.00000 79 D33 -0.08691 -0.08691 0.000001000.00000 80 D34 -0.07065 -0.07065 0.000001000.00000 81 D35 -0.08291 -0.08291 0.000001000.00000 82 D36 -0.12259 -0.12259 0.000001000.00000 83 D37 -0.10633 -0.10633 0.000001000.00000 84 D38 0.23908 0.23908 0.000001000.00000 85 D39 0.19941 0.19941 0.000001000.00000 86 D40 0.21566 0.21566 0.000001000.00000 87 D41 -0.03401 -0.03401 0.000001000.00000 88 D42 -0.03397 -0.03397 0.000001000.00000 RFO step: Lambda0=2.525439053D-02 Lambda=-1.23132648D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.05351064 RMS(Int)= 0.01032226 Iteration 2 RMS(Cart)= 0.00416743 RMS(Int)= 0.00129833 Iteration 3 RMS(Cart)= 0.00007633 RMS(Int)= 0.00128943 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00128943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64597 -0.04087 0.00000 -0.00273 -0.00262 2.64335 R2 2.06435 0.00214 0.00000 0.00143 0.00143 2.06578 R3 2.06756 0.03403 0.00000 0.00434 0.00434 2.07191 R4 2.64597 -0.04087 0.00000 -0.00336 -0.00293 2.64304 R5 2.06333 -0.05321 0.00000 -0.00482 -0.00482 2.05851 R6 4.64053 0.09667 0.00000 0.20897 0.20910 4.84964 R7 2.06435 0.00214 0.00000 -0.00104 -0.00104 2.06331 R8 2.06757 0.03403 0.00000 0.00185 0.00185 2.06942 R9 2.71675 -0.07201 0.00000 -0.03731 -0.03779 2.67896 R10 2.06592 -0.01334 0.00000 -0.00226 -0.00226 2.06366 R11 2.06600 -0.01616 0.00000 -0.00290 -0.00290 2.06310 R12 2.71675 -0.07201 0.00000 0.02570 0.02560 2.74234 R13 2.06333 -0.04704 0.00000 -0.00426 -0.00426 2.05907 R14 2.06592 -0.01334 0.00000 -0.00016 -0.00016 2.06576 R15 2.06600 -0.01616 0.00000 -0.00004 -0.00004 2.06596 R16 4.64053 0.09667 0.00000 -0.15818 -0.15830 4.48224 A1 3.05455 0.02800 0.00000 0.02489 0.02355 3.07810 A2 2.06116 -0.04698 0.00000 -0.00384 -0.00397 2.05719 A3 1.00111 0.07181 0.00000 0.01719 0.02067 1.02178 A4 2.20273 0.07027 0.00000 0.00853 0.00653 2.20926 A5 2.03988 -0.03535 0.00000 -0.00902 -0.00803 2.03184 A6 2.03988 -0.03535 0.00000 0.00041 0.00142 2.04130 A7 1.41062 0.02101 0.00000 0.01010 0.00826 1.41888 A8 3.05455 0.02800 0.00000 -0.01772 -0.01862 3.03593 A9 2.06115 -0.04698 0.00000 -0.01171 -0.01216 2.04899 A10 1.81124 -0.04590 0.00000 0.00035 0.00033 1.81157 A11 2.81088 0.02530 0.00000 -0.00227 -0.00708 2.80380 A12 1.00111 0.07181 0.00000 0.00463 0.00915 1.01026 A13 1.39883 0.04975 0.00000 -0.06628 -0.06568 1.33315 A14 1.95781 -0.05848 0.00000 -0.00050 -0.00069 1.95711 A15 1.81549 0.01220 0.00000 0.00308 0.00348 1.81897 A16 2.08549 -0.01145 0.00000 -0.00051 -0.00135 2.08414 A17 2.11029 -0.00539 0.00000 0.02829 0.02696 2.13725 A18 1.97199 0.01373 0.00000 0.00560 0.00513 1.97712 A19 2.22371 0.04042 0.00000 0.00304 0.00416 2.22787 A20 2.02969 -0.02029 0.00000 0.00183 0.00126 2.03095 A21 2.02969 -0.02029 0.00000 -0.00490 -0.00546 2.02423 A22 2.08549 -0.01145 0.00000 -0.00376 -0.00375 2.08174 A23 2.11029 -0.00539 0.00000 -0.02901 -0.03134 2.07895 A24 1.97199 0.01373 0.00000 -0.00226 -0.00293 1.96906 A25 1.41062 0.02101 0.00000 -0.00094 -0.00282 1.40780 A26 1.81124 -0.04591 0.00000 -0.01566 -0.01533 1.79591 A27 2.81088 0.02530 0.00000 0.00830 0.00454 2.81542 A28 1.39883 0.04975 0.00000 0.08474 0.08565 1.48448 A29 1.95781 -0.05848 0.00000 -0.02031 -0.02088 1.93693 A30 1.81549 0.01220 0.00000 0.00198 0.00281 1.81830 D1 -1.60179 -0.01197 0.00000 0.18821 0.18858 -1.41321 D2 1.58135 0.00225 0.00000 0.19075 0.19094 1.77229 D3 -1.18778 -0.02619 0.00000 -0.06367 -0.06302 -1.25080 D4 1.99536 -0.01197 0.00000 -0.06113 -0.06066 1.93470 D5 -1.93384 0.03769 0.00000 0.02041 0.02065 -1.91319 D6 1.60180 0.01197 0.00000 0.19357 0.19312 1.79492 D7 1.18778 0.02619 0.00000 -0.05205 -0.05191 1.13587 D8 1.16621 0.02348 0.00000 0.01767 0.01808 1.18428 D9 -1.58134 -0.00225 0.00000 0.19083 0.19055 -1.39079 D10 -1.99536 0.01197 0.00000 -0.05479 -0.05448 -2.04984 D11 0.00254 -0.01696 0.00000 -0.03415 -0.03325 -0.03071 D12 2.06122 -0.01211 0.00000 -0.05919 -0.05776 2.00346 D13 -2.08498 -0.02006 0.00000 -0.05068 -0.04966 -2.13464 D14 3.10976 -0.00341 0.00000 -0.05546 -0.05720 3.05257 D15 -1.11474 0.00144 0.00000 -0.08049 -0.08171 -1.19645 D16 1.02224 -0.00652 0.00000 -0.07199 -0.07361 0.94863 D17 -3.08476 0.01970 0.00000 0.16293 0.16258 -2.92218 D18 -1.02608 0.02455 0.00000 0.13789 0.13807 -0.88801 D19 1.11090 0.01660 0.00000 0.14640 0.14617 1.25707 D20 1.89023 -0.06702 0.00000 -0.03793 -0.03683 1.85340 D21 -1.23579 -0.05419 0.00000 -0.03532 -0.03448 -1.27027 D22 -0.02947 -0.02638 0.00000 -0.00165 -0.00153 -0.03099 D23 3.12770 -0.01355 0.00000 0.00097 0.00082 3.12852 D24 -2.63853 -0.02373 0.00000 -0.07441 -0.07448 -2.71301 D25 0.51863 -0.01090 0.00000 -0.07179 -0.07213 0.44651 D26 0.02947 0.02638 0.00000 0.01570 0.01569 0.04515 D27 2.63853 0.02373 0.00000 -0.05961 -0.05919 2.57934 D28 -3.12770 0.01355 0.00000 0.01314 0.01340 -3.11430 D29 -0.51863 0.01090 0.00000 -0.06217 -0.06149 -0.58011 D30 1.93384 -0.03769 0.00000 0.00202 0.00204 1.93587 D31 -1.16620 -0.02348 0.00000 0.00456 0.00439 -1.16181 D32 -0.00254 0.01696 0.00000 -0.02760 -0.02920 -0.03174 D33 -2.06122 0.01211 0.00000 -0.05443 -0.05626 -2.11749 D34 2.08498 0.02006 0.00000 -0.04169 -0.04313 2.04185 D35 -3.10976 0.00341 0.00000 -0.05294 -0.05016 3.12326 D36 1.11474 -0.00144 0.00000 -0.07977 -0.07722 1.03752 D37 -1.02224 0.00652 0.00000 -0.06703 -0.06409 -1.08634 D38 3.08476 -0.01970 0.00000 0.14964 0.14976 -3.04867 D39 1.02608 -0.02455 0.00000 0.12281 0.12269 1.14877 D40 -1.11090 -0.01660 0.00000 0.13556 0.13582 -0.97508 D41 -1.89023 0.06702 0.00000 -0.00653 -0.00738 -1.89761 D42 1.23580 0.05418 0.00000 -0.00909 -0.00967 1.22612 Item Value Threshold Converged? Maximum Force 0.096673 0.000450 NO RMS Force 0.036023 0.000300 NO Maximum Displacement 0.161977 0.001800 NO RMS Displacement 0.057277 0.001200 NO Predicted change in Energy=-1.530374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721698 2.780259 0.190737 2 6 0 1.065462 1.435667 0.365496 3 6 0 0.954453 0.416492 -0.585893 4 6 0 -0.920496 -0.327366 1.000682 5 6 0 -0.384331 0.822325 1.633497 6 6 0 -0.976736 2.144300 1.719390 7 1 0 0.514074 3.840244 0.022421 8 1 0 1.418934 1.150567 1.355643 9 1 0 0.594658 0.706903 2.097733 10 1 0 -1.969436 2.313874 1.294216 11 1 0 -0.784043 2.757111 2.604003 12 1 0 1.363477 3.393910 -0.452426 13 1 0 0.981765 -0.369507 -1.343263 14 1 0 1.582888 0.490777 -1.479634 15 1 0 -1.904316 -0.270818 0.530097 16 1 0 -0.639023 -1.341257 1.291722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398800 0.000000 3 C 2.498945 1.398636 0.000000 4 C 3.606958 2.730527 2.566316 0.000000 5 C 2.671771 2.021364 2.623497 1.417645 0.000000 6 C 2.371898 2.550639 3.468306 2.574653 1.451185 7 H 1.093163 2.490726 3.505148 4.514860 3.537023 8 H 2.121094 1.089318 2.127010 2.789842 1.853837 9 H 2.819855 1.937369 2.723168 2.137505 1.089614 10 H 2.945740 3.293080 3.960303 2.857024 2.202813 11 H 2.844582 3.190266 4.321610 3.478974 2.201147 12 H 1.096406 2.143017 3.008344 4.601734 3.744190 13 H 3.513093 2.487070 1.091856 3.019015 3.485367 14 H 2.962013 2.136599 1.095090 3.617770 3.697494 15 H 4.039825 3.429106 3.144899 1.092040 2.173203 16 H 4.477793 3.387399 3.025605 1.091744 2.205169 6 7 8 9 10 6 C 0.000000 7 H 2.824614 0.000000 8 H 2.618979 3.135381 0.000000 9 H 2.162992 3.759154 1.194557 0.000000 10 H 1.093152 3.180424 3.583030 3.130907 0.000000 11 H 1.093256 3.085912 2.998749 2.521999 1.821307 12 H 3.428543 1.070598 2.881800 3.783437 3.914786 13 H 4.419819 4.450374 3.128232 3.626151 4.781884 14 H 4.418096 3.823279 2.915647 3.717643 4.861783 15 H 2.847388 4.796580 3.707540 3.107780 2.696062 16 H 3.527898 5.457904 3.232408 2.523210 3.889729 11 12 13 14 15 11 H 0.000000 12 H 3.789343 0.000000 13 H 5.336172 3.886206 0.000000 14 H 5.235908 3.087309 1.058317 0.000000 15 H 3.837246 5.007400 3.442192 4.096296 0.000000 16 H 4.305780 5.428984 3.242591 3.996705 1.823974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.512119 -0.873340 -0.173060 2 6 0 -0.934391 0.255282 0.417775 3 6 0 -0.825486 1.529301 -0.148970 4 6 0 1.650902 0.859647 -0.220019 5 6 0 1.022529 -0.250673 0.398087 6 6 0 0.759566 -1.555465 -0.180106 7 1 0 -2.025701 -1.730667 -0.616037 8 1 0 -0.492036 0.113660 1.403107 9 1 0 0.682110 -0.105328 1.422903 10 1 0 1.101082 -1.768439 -1.196467 11 1 0 0.776527 -2.436966 0.466330 12 1 0 -2.603110 -0.894135 -0.279893 13 1 0 -0.828763 2.554737 -0.523961 14 1 0 -1.754740 2.073548 -0.347727 15 1 0 2.022347 0.764917 -1.242568 16 1 0 2.156283 1.640161 0.352077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2975503 3.6555242 2.2144069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8870308703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -230.994215540 A.U. after 21 cycles Convg = 0.8528D-08 -V/T = 2.0009 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 0.037242274 0.041769719 -0.014424637 2 6 0.071428380 -0.005031065 -0.032852142 3 6 0.065643117 0.005404417 -0.042478194 4 6 -0.016406239 0.045850237 0.037882373 5 6 -0.082137827 -0.040647545 0.054401528 6 6 -0.017210868 -0.046891364 -0.002226885 7 1 -0.034397003 0.010262356 0.090954493 8 1 0.008602052 0.018414688 -0.046689670 9 1 -0.067432669 -0.022148719 0.042226642 10 1 0.014619619 -0.004677503 -0.001865753 11 1 0.012514003 -0.001909072 -0.021004769 12 1 0.015869332 -0.052714214 -0.088099453 13 1 -0.034483777 -0.070582790 0.070644381 14 1 -0.000191167 0.102285646 -0.032356277 15 1 0.015339606 0.004149361 -0.003192422 16 1 0.011001168 0.016465850 -0.010919216 ------------------------------------------------------------------- Cartesian Forces: Max 0.102285646 RMS 0.042672838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085054766 RMS 0.032034232 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.01464 0.00356 0.00763 0.01138 0.01628 Eigenvalues --- 0.02047 0.02085 0.02698 0.03177 0.03572 Eigenvalues --- 0.04006 0.04557 0.04828 0.05364 0.05432 Eigenvalues --- 0.07182 0.07916 0.08579 0.09938 0.10849 Eigenvalues --- 0.12990 0.14483 0.15566 0.15745 0.15977 Eigenvalues --- 0.16000 0.16531 0.21717 0.34342 0.34344 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34534 Eigenvalues --- 0.34536 0.34586 0.34598 0.36463 0.38109 Eigenvalues --- 0.43698 0.441221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D2 D9 D1 R16 1 0.29643 0.29203 0.28905 0.28501 -0.28088 R6 D17 D38 D19 D40 1 0.28008 0.23847 0.23674 0.21651 0.21345 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00811 -0.00811 0.00072 -0.01464 2 R2 0.00188 0.00188 -0.01889 0.00356 3 R3 0.00178 0.00178 0.00006 0.00763 4 R4 -0.01070 -0.01070 -0.00015 0.01138 5 R5 0.00018 0.00018 -0.02264 0.01628 6 R6 0.28008 0.28008 -0.00547 0.02047 7 R7 -0.00189 -0.00189 0.00759 0.02085 8 R8 -0.00201 -0.00201 -0.02545 0.02698 9 R9 -0.03798 -0.03798 0.02151 0.03177 10 R10 -0.00156 -0.00156 -0.00585 0.03572 11 R11 -0.00212 -0.00212 0.06117 0.04006 12 R12 0.05833 0.05833 0.00182 0.04557 13 R13 0.00016 0.00016 -0.03150 0.04828 14 R14 0.00165 0.00165 0.01810 0.05364 15 R15 0.00223 0.00223 0.00967 0.05432 16 R16 -0.28088 -0.28088 -0.00292 0.07182 17 A1 0.00711 0.00711 -0.00560 0.07916 18 A2 0.00751 0.00751 -0.00123 0.08579 19 A3 -0.00457 -0.00457 -0.04242 0.09938 20 A4 -0.00201 -0.00201 0.02470 0.10849 21 A5 -0.00636 -0.00636 0.01707 0.12990 22 A6 0.00812 0.00812 -0.02118 0.14483 23 A7 0.01077 0.01077 0.05644 0.15566 24 A8 -0.05515 -0.05515 0.02981 0.15745 25 A9 0.00376 0.00376 -0.00698 0.15977 26 A10 0.01994 0.01994 0.01570 0.16000 27 A11 -0.04157 -0.04157 0.01467 0.16531 28 A12 -0.02020 -0.02020 0.05179 0.21717 29 A13 -0.11494 -0.11494 0.00604 0.34342 30 A14 0.01617 0.01617 0.02124 0.34344 31 A15 0.00155 0.00155 -0.00386 0.34436 32 A16 0.00141 0.00141 -0.00949 0.34437 33 A17 0.03803 0.03803 -0.00236 0.34441 34 A18 0.00478 0.00478 -0.00830 0.34441 35 A19 0.01064 0.01064 0.00284 0.34534 36 A20 -0.00021 -0.00021 0.00130 0.34536 37 A21 -0.01043 -0.01043 -0.03003 0.34586 38 A22 -0.00309 -0.00309 -0.00538 0.34598 39 A23 -0.04884 -0.04884 -0.03663 0.36463 40 A24 -0.00801 -0.00801 -0.01092 0.38109 41 A25 -0.00232 -0.00232 -0.03790 0.43698 42 A26 -0.00099 -0.00099 -0.01877 0.44122 43 A27 -0.01831 -0.01831 0.000001000.00000 44 A28 0.11212 0.11212 0.000001000.00000 45 A29 -0.01496 -0.01496 0.000001000.00000 46 A30 0.00337 0.00337 0.000001000.00000 47 D1 0.28501 0.28501 0.000001000.00000 48 D2 0.29203 0.29203 0.000001000.00000 49 D3 -0.09798 -0.09798 0.000001000.00000 50 D4 -0.09096 -0.09096 0.000001000.00000 51 D5 0.02720 0.02720 0.000001000.00000 52 D6 0.29643 0.29643 0.000001000.00000 53 D7 -0.08529 -0.08529 0.000001000.00000 54 D8 0.01983 0.01983 0.000001000.00000 55 D9 0.28905 0.28905 0.000001000.00000 56 D10 -0.09267 -0.09267 0.000001000.00000 57 D11 -0.04052 -0.04052 0.000001000.00000 58 D12 -0.07844 -0.07844 0.000001000.00000 59 D13 -0.06248 -0.06248 0.000001000.00000 60 D14 -0.09588 -0.09588 0.000001000.00000 61 D15 -0.13380 -0.13380 0.000001000.00000 62 D16 -0.11784 -0.11784 0.000001000.00000 63 D17 0.23847 0.23847 0.000001000.00000 64 D18 0.20055 0.20055 0.000001000.00000 65 D19 0.21651 0.21651 0.000001000.00000 66 D20 -0.02931 -0.02931 0.000001000.00000 67 D21 -0.02946 -0.02946 0.000001000.00000 68 D22 0.01129 0.01129 0.000001000.00000 69 D23 0.01114 0.01114 0.000001000.00000 70 D24 -0.10300 -0.10300 0.000001000.00000 71 D25 -0.10315 -0.10315 0.000001000.00000 72 D26 0.01056 0.01056 0.000001000.00000 73 D27 -0.09904 -0.09904 0.000001000.00000 74 D28 0.01080 0.01080 0.000001000.00000 75 D29 -0.09880 -0.09880 0.000001000.00000 76 D30 0.00936 0.00936 0.000001000.00000 77 D31 0.01638 0.01638 0.000001000.00000 78 D32 -0.05413 -0.05413 0.000001000.00000 79 D33 -0.09295 -0.09295 0.000001000.00000 80 D34 -0.07742 -0.07742 0.000001000.00000 81 D35 -0.07320 -0.07320 0.000001000.00000 82 D36 -0.11201 -0.11201 0.000001000.00000 83 D37 -0.09648 -0.09648 0.000001000.00000 84 D38 0.23674 0.23674 0.000001000.00000 85 D39 0.19792 0.19792 0.000001000.00000 86 D40 0.21345 0.21345 0.000001000.00000 87 D41 -0.03547 -0.03547 0.000001000.00000 88 D42 -0.03523 -0.03523 0.000001000.00000 RFO step: Lambda0=3.504524656D-05 Lambda=-1.03351905D-01. 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)= 0.06346062 RMS(Int)= 0.00449090 Iteration 2 RMS(Cart)= 0.00222978 RMS(Int)= 0.00053548 Iteration 3 RMS(Cart)= 0.00005124 RMS(Int)= 0.00053307 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00053307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64335 -0.02782 0.00000 -0.01313 -0.01315 2.63020 R2 2.06578 0.00248 0.00000 0.00143 0.00143 2.06721 R3 2.07191 0.03147 0.00000 0.01843 0.01843 2.09034 R4 2.64304 -0.04767 0.00000 -0.02315 -0.02339 2.61965 R5 2.05851 -0.04447 0.00000 -0.02578 -0.02578 2.03273 R6 4.84964 0.08505 0.00000 0.14734 0.14748 4.99711 R7 2.06331 0.00095 0.00000 0.00055 0.00055 2.06386 R8 2.06942 0.03324 0.00000 0.01961 0.01961 2.08903 R9 2.67896 -0.08051 0.00000 -0.04113 -0.04094 2.63802 R10 2.06366 -0.01223 0.00000 -0.00712 -0.00712 2.05653 R11 2.06310 -0.01537 0.00000 -0.00897 -0.00897 2.05413 R12 2.74234 -0.05016 0.00000 -0.02615 -0.02610 2.71625 R13 2.05907 -0.04025 0.00000 -0.02337 -0.02337 2.03570 R14 2.06576 -0.01328 0.00000 -0.00784 -0.00784 2.05792 R15 2.06596 -0.01586 0.00000 -0.00937 -0.00937 2.05659 R16 4.48224 0.08246 0.00000 0.15443 0.15428 4.63652 A1 3.07810 0.03176 0.00000 0.02560 0.02588 3.10398 A2 2.05719 -0.04630 0.00000 -0.05040 -0.05052 2.00666 A3 1.02178 0.07754 0.00000 0.07564 0.07604 1.09781 A4 2.20926 0.05834 0.00000 0.04647 0.04658 2.25584 A5 2.03184 -0.03186 0.00000 -0.02600 -0.02610 2.00575 A6 2.04130 -0.02695 0.00000 -0.02115 -0.02130 2.02001 A7 1.41888 0.02298 0.00000 0.03098 0.02993 1.44881 A8 3.03593 0.02417 0.00000 0.02083 0.02134 3.05728 A9 2.04899 -0.03870 0.00000 -0.04282 -0.04227 2.00672 A10 1.81157 -0.04217 0.00000 -0.04617 -0.04612 1.76545 A11 2.80380 0.01297 0.00000 0.00688 0.00698 2.81078 A12 1.01026 0.05648 0.00000 0.05725 0.05751 1.06777 A13 1.33315 0.03334 0.00000 0.04888 0.04878 1.38193 A14 1.95711 -0.04930 0.00000 -0.06038 -0.06039 1.89673 A15 1.81897 0.01304 0.00000 0.01512 0.01519 1.83415 A16 2.08414 -0.00722 0.00000 -0.00846 -0.00739 2.07675 A17 2.13725 -0.00410 0.00000 -0.00387 -0.00480 2.13245 A18 1.97712 0.01124 0.00000 0.00960 0.00946 1.98658 A19 2.22787 0.03088 0.00000 0.01201 0.01212 2.24000 A20 2.03095 -0.02385 0.00000 -0.01504 -0.01516 2.01579 A21 2.02423 -0.00720 0.00000 0.00279 0.00268 2.02692 A22 2.08174 -0.01235 0.00000 -0.01697 -0.01605 2.06569 A23 2.07895 -0.00523 0.00000 0.00175 0.00115 2.08010 A24 1.96906 0.01350 0.00000 0.01075 0.01047 1.97953 A25 1.40780 0.01113 0.00000 0.02139 0.02054 1.42834 A26 1.79591 -0.04187 0.00000 -0.04601 -0.04564 1.75027 A27 2.81542 0.03696 0.00000 0.03262 0.03235 2.84777 A28 1.48448 0.05129 0.00000 0.05741 0.05705 1.54153 A29 1.93693 -0.05049 0.00000 -0.05772 -0.05773 1.87920 A30 1.81830 0.00462 0.00000 0.00756 0.00748 1.82578 D1 -1.41321 -0.01035 0.00000 -0.02522 -0.02525 -1.43846 D2 1.77229 0.00385 0.00000 -0.00538 -0.00528 1.76701 D3 -1.25080 -0.01738 0.00000 -0.02454 -0.02671 -1.27752 D4 1.93470 -0.00318 0.00000 -0.00470 -0.00674 1.92796 D5 -1.91319 0.03173 0.00000 0.05391 0.05332 -1.85987 D6 1.79492 0.01411 0.00000 0.01561 0.01564 1.81056 D7 1.13587 0.02368 0.00000 0.03647 0.03679 1.17266 D8 1.18428 0.01737 0.00000 0.03388 0.03313 1.21741 D9 -1.39079 -0.00025 0.00000 -0.00442 -0.00456 -1.39535 D10 -2.04984 0.00932 0.00000 0.01645 0.01659 -2.03324 D11 -0.03071 -0.01897 0.00000 -0.02270 -0.02197 -0.05267 D12 2.00346 -0.01232 0.00000 -0.01147 -0.01158 1.99187 D13 -2.13464 -0.01803 0.00000 -0.02409 -0.02408 -2.15872 D14 3.05257 -0.00344 0.00000 -0.00706 -0.00697 3.04560 D15 -1.19645 0.00320 0.00000 0.00417 0.00341 -1.19304 D16 0.94863 -0.00250 0.00000 -0.00844 -0.00908 0.93955 D17 -2.92218 0.01774 0.00000 0.03596 0.03655 -2.88562 D18 -0.88801 0.02438 0.00000 0.04720 0.04694 -0.84107 D19 1.25707 0.01868 0.00000 0.03458 0.03444 1.29151 D20 1.85340 -0.05957 0.00000 -0.09338 -0.09318 1.76022 D21 -1.27027 -0.04747 0.00000 -0.07642 -0.07622 -1.34649 D22 -0.03099 -0.02053 0.00000 -0.04967 -0.04963 -0.08062 D23 3.12852 -0.00843 0.00000 -0.03271 -0.03267 3.09585 D24 -2.71301 -0.02312 0.00000 -0.04505 -0.04508 -2.75809 D25 0.44651 -0.01102 0.00000 -0.02809 -0.02812 0.41838 D26 0.04515 0.02481 0.00000 0.05468 0.05476 0.09992 D27 2.57934 0.02208 0.00000 0.05035 0.05047 2.62981 D28 -3.11430 0.01260 0.00000 0.03762 0.03755 -3.07675 D29 -0.58011 0.00987 0.00000 0.03328 0.03326 -0.54685 D30 1.93587 -0.03490 0.00000 -0.05656 -0.05551 1.88036 D31 -1.16181 -0.02070 0.00000 -0.03672 -0.03554 -1.19735 D32 -0.03174 0.01143 0.00000 0.01698 0.01608 -0.01566 D33 -2.11749 0.01058 0.00000 0.01957 0.01970 -2.09779 D34 2.04185 0.01857 0.00000 0.03292 0.03280 2.07464 D35 3.12326 0.00304 0.00000 0.00944 0.00941 3.13268 D36 1.03752 0.00219 0.00000 0.01203 0.01303 1.05054 D37 -1.08634 0.01018 0.00000 0.02538 0.02612 -1.06021 D38 -3.04867 -0.02046 0.00000 -0.05653 -0.05758 -3.10625 D39 1.14877 -0.02131 0.00000 -0.05394 -0.05396 1.09481 D40 -0.97508 -0.01332 0.00000 -0.04059 -0.04087 -1.01595 D41 -1.89761 0.05546 0.00000 0.09077 0.09120 -1.80641 D42 1.22612 0.04325 0.00000 0.07371 0.07399 1.30012 Item Value Threshold Converged? Maximum Force 0.085055 0.000450 NO RMS Force 0.032034 0.000300 NO Maximum Displacement 0.265566 0.001800 NO RMS Displacement 0.063846 0.001200 NO Predicted change in Energy=-1.037761D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753054 2.804086 0.162660 2 6 0 1.120308 1.468000 0.293906 3 6 0 0.985207 0.428100 -0.612775 4 6 0 -0.938443 -0.330228 1.035596 5 6 0 -0.443572 0.788884 1.707502 6 6 0 -0.989200 2.118052 1.748149 7 1 0 0.499545 3.861042 0.039230 8 1 0 1.516122 1.199271 1.257333 9 1 0 0.481852 0.639422 2.238265 10 1 0 -1.954313 2.295623 1.275972 11 1 0 -0.818068 2.735216 2.628045 12 1 0 1.396803 3.401475 -0.509872 13 1 0 0.968929 -0.383100 -1.343856 14 1 0 1.609686 0.516315 -1.520685 15 1 0 -1.891966 -0.254833 0.516519 16 1 0 -0.676918 -1.343843 1.328433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391843 0.000000 3 C 2.510081 1.386259 0.000000 4 C 3.667030 2.832347 2.644357 0.000000 5 C 2.807043 2.214762 2.748684 1.395982 0.000000 6 C 2.453542 2.643371 3.511151 2.550369 1.437376 7 H 1.093918 2.485328 3.527899 4.541730 3.620878 8 H 2.087107 1.075675 2.091383 2.900591 2.052186 9 H 3.011222 2.207872 2.902835 2.098540 1.077245 10 H 2.971167 3.332072 3.961791 2.825750 2.176883 11 H 2.924259 3.288060 4.367780 3.456491 2.185374 12 H 1.106158 2.112069 3.003491 4.665561 3.889648 13 H 3.531904 2.476237 1.092149 3.050026 3.560827 14 H 2.966710 2.106641 1.105466 3.707314 3.835538 15 H 4.059352 3.477284 3.165411 1.088270 2.146073 16 H 4.539732 3.493813 3.109780 1.086998 2.178685 6 7 8 9 10 6 C 0.000000 7 H 2.859158 0.000000 8 H 2.713245 3.098747 0.000000 9 H 2.142558 3.900629 1.531461 0.000000 10 H 1.089002 3.162513 3.639541 3.099017 0.000000 11 H 1.088300 3.115373 3.112302 2.496813 1.819999 12 H 3.526875 1.147949 2.826121 4.002291 3.955013 13 H 4.432891 4.488429 3.093461 3.756911 4.752304 14 H 4.472700 3.853952 2.862266 3.926432 4.867167 15 H 2.821787 4.784095 3.778662 3.065797 2.661857 16 H 3.501199 5.489713 3.358855 2.470603 3.857487 11 12 13 14 15 11 H 0.000000 12 H 3.898215 0.000000 13 H 5.356608 3.898925 0.000000 14 H 5.294287 3.064508 1.118386 0.000000 15 H 3.814734 5.023750 3.414991 4.123886 0.000000 16 H 4.283415 5.495246 3.282220 4.099539 1.822495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.475741 -1.007115 -0.165012 2 6 0 -1.040927 0.184014 0.408901 3 6 0 -1.001488 1.457598 -0.137123 4 6 0 1.599610 0.989329 -0.224518 5 6 0 1.144718 -0.173803 0.399151 6 6 0 0.933295 -1.472064 -0.180390 7 1 0 -1.856122 -1.932879 -0.606519 8 1 0 -0.629037 0.086798 1.397826 9 1 0 0.893430 -0.072987 1.441815 10 1 0 1.232581 -1.631472 -1.215253 11 1 0 1.046158 -2.356499 0.443656 12 1 0 -2.572405 -1.098489 -0.277098 13 1 0 -1.044822 2.480706 -0.516810 14 1 0 -1.989853 1.909490 -0.339569 15 1 0 1.910357 0.942141 -1.266411 16 1 0 2.052916 1.805433 0.332305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3100225 3.3954870 2.1184960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9298240660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.074718234 A.U. after 20 cycles Convg = 0.7823D-08 -V/T = 2.0014 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 0.044879157 0.053325408 -0.040345136 2 6 0.043406835 -0.021265315 0.023029269 3 6 0.064457788 0.008943098 -0.064480284 4 6 -0.023294353 0.035866819 0.024609814 5 6 -0.046390309 -0.016037424 0.027476584 6 6 -0.022849902 -0.047202966 -0.004609266 7 1 -0.027764430 0.002959905 0.094618293 8 1 -0.019298254 -0.000544534 -0.003327710 9 1 -0.026783324 -0.006754788 0.018781920 10 1 0.011185484 -0.002430215 -0.000435840 11 1 0.014453525 0.000753489 -0.018536105 12 1 0.002565638 -0.051625994 -0.086066572 13 1 -0.026650885 -0.063654695 0.074227538 14 1 -0.012027224 0.093096896 -0.032205386 15 1 0.011958625 0.001710181 -0.001984370 16 1 0.012151627 0.012860135 -0.010752750 ------------------------------------------------------------------- Cartesian Forces: Max 0.094618293 RMS 0.037862066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069122652 RMS 0.019184665 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.01277 -0.00596 0.00701 0.01132 0.01486 Eigenvalues --- 0.01950 0.02130 0.02833 0.03184 0.03678 Eigenvalues --- 0.04133 0.04847 0.05498 0.05782 0.07094 Eigenvalues --- 0.07427 0.08062 0.08645 0.10543 0.13155 Eigenvalues --- 0.13438 0.14602 0.15156 0.15922 0.15973 Eigenvalues --- 0.16558 0.16609 0.31936 0.34283 0.34342 Eigenvalues --- 0.34427 0.34436 0.34440 0.34441 0.34534 Eigenvalues --- 0.34537 0.34597 0.36452 0.37834 0.42736 Eigenvalues --- 0.44303 0.558191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D2 D9 R16 D1 1 0.29596 0.29063 0.28919 -0.28781 0.28440 R6 D38 D17 D19 D40 1 0.27624 0.23857 0.23730 0.21688 0.21660 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00685 -0.00685 -0.00378 -0.01277 2 R2 0.00184 0.00184 -0.03259 -0.00596 3 R3 0.00111 0.00111 0.00067 0.00701 4 R4 -0.01104 -0.01104 0.00030 0.01132 5 R5 0.00113 0.00113 0.01574 0.01486 6 R6 0.27624 0.27624 -0.01236 0.01950 7 R7 -0.00192 -0.00192 0.00793 0.02130 8 R8 -0.00275 -0.00275 -0.00454 0.02833 9 R9 -0.03898 -0.03898 -0.00038 0.03184 10 R10 -0.00130 -0.00130 0.00458 0.03678 11 R11 -0.00181 -0.00181 0.01219 0.04133 12 R12 0.06166 0.06166 0.00598 0.04847 13 R13 0.00102 0.00102 0.00217 0.05498 14 R14 0.00195 0.00195 -0.00648 0.05782 15 R15 0.00259 0.00259 0.00010 0.07094 16 R16 -0.28781 -0.28781 0.00840 0.07427 17 A1 0.00151 0.00151 0.00535 0.08062 18 A2 0.00589 0.00589 0.00333 0.08645 19 A3 -0.00667 -0.00667 0.01215 0.10543 20 A4 -0.00485 -0.00485 0.02219 0.13155 21 A5 -0.00599 -0.00599 0.04590 0.13438 22 A6 0.01051 0.01051 0.01959 0.14602 23 A7 0.01186 0.01186 -0.01785 0.15156 24 A8 -0.05080 -0.05080 -0.00299 0.15922 25 A9 0.00687 0.00687 0.00137 0.15973 26 A10 0.02044 0.02044 -0.00698 0.16558 27 A11 -0.05222 -0.05222 -0.00168 0.16609 28 A12 -0.02718 -0.02718 0.00025 0.31936 29 A13 -0.11975 -0.11975 0.01951 0.34283 30 A14 0.02083 0.02083 0.00026 0.34342 31 A15 -0.00063 -0.00063 -0.00597 0.34427 32 A16 -0.00174 -0.00174 0.00010 0.34436 33 A17 0.04274 0.04274 -0.00118 0.34440 34 A18 0.00450 0.00450 -0.00015 0.34441 35 A19 0.00852 0.00852 -0.00027 0.34534 36 A20 0.00117 0.00117 -0.00149 0.34537 37 A21 -0.00967 -0.00967 -0.00148 0.34597 38 A22 -0.00035 -0.00035 -0.01733 0.36452 39 A23 -0.05221 -0.05221 -0.00773 0.37834 40 A24 -0.00861 -0.00861 -0.00967 0.42736 41 A25 -0.00393 -0.00393 -0.00589 0.44303 42 A26 0.00427 0.00427 -0.04197 0.55819 43 A27 -0.00679 -0.00679 0.000001000.00000 44 A28 0.11219 0.11219 0.000001000.00000 45 A29 -0.01431 -0.01431 0.000001000.00000 46 A30 0.00445 0.00445 0.000001000.00000 47 D1 0.28440 0.28440 0.000001000.00000 48 D2 0.29063 0.29063 0.000001000.00000 49 D3 -0.08548 -0.08548 0.000001000.00000 50 D4 -0.07926 -0.07926 0.000001000.00000 51 D5 0.03082 0.03082 0.000001000.00000 52 D6 0.29596 0.29596 0.000001000.00000 53 D7 -0.08341 -0.08341 0.000001000.00000 54 D8 0.02405 0.02405 0.000001000.00000 55 D9 0.28919 0.28919 0.000001000.00000 56 D10 -0.09018 -0.09018 0.000001000.00000 57 D11 -0.04582 -0.04582 0.000001000.00000 58 D12 -0.08227 -0.08227 0.000001000.00000 59 D13 -0.06624 -0.06624 0.000001000.00000 60 D14 -0.09172 -0.09172 0.000001000.00000 61 D15 -0.12816 -0.12816 0.000001000.00000 62 D16 -0.11214 -0.11214 0.000001000.00000 63 D17 0.23730 0.23730 0.000001000.00000 64 D18 0.20085 0.20085 0.000001000.00000 65 D19 0.21688 0.21688 0.000001000.00000 66 D20 -0.02449 -0.02449 0.000001000.00000 67 D21 -0.02503 -0.02503 0.000001000.00000 68 D22 0.01411 0.01411 0.000001000.00000 69 D23 0.01356 0.01356 0.000001000.00000 70 D24 -0.10057 -0.10057 0.000001000.00000 71 D25 -0.10112 -0.10112 0.000001000.00000 72 D26 0.00960 0.00960 0.000001000.00000 73 D27 -0.09955 -0.09955 0.000001000.00000 74 D28 0.01033 0.01033 0.000001000.00000 75 D29 -0.09882 -0.09882 0.000001000.00000 76 D30 0.01040 0.01040 0.000001000.00000 77 D31 0.01662 0.01662 0.000001000.00000 78 D32 -0.06061 -0.06061 0.000001000.00000 79 D33 -0.09730 -0.09730 0.000001000.00000 80 D34 -0.08258 -0.08258 0.000001000.00000 81 D35 -0.07118 -0.07118 0.000001000.00000 82 D36 -0.10787 -0.10787 0.000001000.00000 83 D37 -0.09315 -0.09315 0.000001000.00000 84 D38 0.23857 0.23857 0.000001000.00000 85 D39 0.20188 0.20188 0.000001000.00000 86 D40 0.21660 0.21660 0.000001000.00000 87 D41 -0.03691 -0.03691 0.000001000.00000 88 D42 -0.03617 -0.03617 0.000001000.00000 RFO step: Lambda0=1.034082218D-03 Lambda=-5.51078258D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.00536255 RMS(Int)= 0.06032131 Iteration 2 RMS(Cart)= 0.00042672 RMS(Int)= 0.05979020 Iteration 3 RMS(Cart)= 0.00041080 RMS(Int)= 0.05927902 Iteration 4 RMS(Cart)= 0.00039583 RMS(Int)= 0.05878657 Iteration 5 RMS(Cart)= 0.00038172 RMS(Int)= 0.05831176 Iteration 6 RMS(Cart)= 0.00036842 RMS(Int)= 0.05785360 Iteration 7 RMS(Cart)= 0.00035584 RMS(Int)= 0.05741116 Iteration 8 RMS(Cart)= 0.00034395 RMS(Int)= 0.05698358 Iteration 9 RMS(Cart)= 0.00033269 RMS(Int)= 0.05657008 Iteration 10 RMS(Cart)= 0.00032201 RMS(Int)= 0.05616992 Iteration 11 RMS(Cart)= 0.00031187 RMS(Int)= 0.05578242 Iteration 12 RMS(Cart)= 0.00030224 RMS(Int)= 0.05540695 Iteration 13 RMS(Cart)= 0.00029308 RMS(Int)= 0.05504292 Iteration 14 RMS(Cart)= 0.00028436 RMS(Int)= 0.05468978 Iteration 15 RMS(Cart)= 0.00027604 RMS(Int)= 0.05434701 Iteration 16 RMS(Cart)= 0.00026811 RMS(Int)= 0.05401414 Iteration 17 RMS(Cart)= 0.00026054 RMS(Int)= 0.05369071 Iteration 18 RMS(Cart)= 0.00025330 RMS(Int)= 0.05337631 Iteration 19 RMS(Cart)= 0.00024638 RMS(Int)= 0.05307054 Iteration 20 RMS(Cart)= 0.00023976 RMS(Int)= 0.05277302 Iteration 21 RMS(Cart)= 0.00023342 RMS(Int)= 0.05248341 Iteration 22 RMS(Cart)= 0.00022734 RMS(Int)= 0.05220138 Iteration 23 RMS(Cart)= 0.00022151 RMS(Int)= 0.05192662 Iteration 24 RMS(Cart)= 0.00021591 RMS(Int)= 0.05165883 Iteration 25 RMS(Cart)= 0.00021053 RMS(Int)= 0.05139774 Iteration 26 RMS(Cart)= 0.00020536 RMS(Int)= 0.05114308 Iteration 27 RMS(Cart)= 0.00020040 RMS(Int)= 0.05089462 Iteration 28 RMS(Cart)= 0.00019561 RMS(Int)= 0.05065210 Iteration 29 RMS(Cart)= 0.00019101 RMS(Int)= 0.05041532 Iteration 30 RMS(Cart)= 0.00018658 RMS(Int)= 0.05018406 Iteration 31 RMS(Cart)= 0.00018230 RMS(Int)= 0.04995812 Iteration 32 RMS(Cart)= 0.00017818 RMS(Int)= 0.04973731 Iteration 33 RMS(Cart)= 0.00017420 RMS(Int)= 0.04952145 Iteration 34 RMS(Cart)= 0.00017036 RMS(Int)= 0.04931037 Iteration 35 RMS(Cart)= 0.00016665 RMS(Int)= 0.04910390 Iteration 36 RMS(Cart)= 0.00016307 RMS(Int)= 0.04890189 Iteration 37 RMS(Cart)= 0.00015960 RMS(Int)= 0.04870419 Iteration 38 RMS(Cart)= 0.00015625 RMS(Int)= 0.04851066 Iteration 39 RMS(Cart)= 0.00015301 RMS(Int)= 0.04832116 Iteration 40 RMS(Cart)= 0.00014987 RMS(Int)= 0.04813556 Iteration 41 RMS(Cart)= 0.00014683 RMS(Int)= 0.04795374 Iteration 42 RMS(Cart)= 0.00014388 RMS(Int)= 0.04777558 Iteration 43 RMS(Cart)= 0.00014103 RMS(Int)= 0.04760097 Iteration 44 RMS(Cart)= 0.00013826 RMS(Int)= 0.04742980 Iteration 45 RMS(Cart)= 0.00013558 RMS(Int)= 0.04726197 Iteration 46 RMS(Cart)= 0.00013297 RMS(Int)= 0.04709737 Iteration 47 RMS(Cart)= 0.00013044 RMS(Int)= 0.04693591 Iteration 48 RMS(Cart)= 0.00012799 RMS(Int)= 0.04677750 Iteration 49 RMS(Cart)= 0.00012560 RMS(Int)= 0.04662205 Iteration 50 RMS(Cart)= 0.00012329 RMS(Int)= 0.04646949 Iteration 51 RMS(Cart)= 0.00012104 RMS(Int)= 0.04631971 Iteration 52 RMS(Cart)= 0.00011884 RMS(Int)= 0.04617266 Iteration 53 RMS(Cart)= 0.00011672 RMS(Int)= 0.04602825 Iteration 54 RMS(Cart)= 0.00011465 RMS(Int)= 0.04588642 Iteration 55 RMS(Cart)= 0.00011263 RMS(Int)= 0.04574708 Iteration 56 RMS(Cart)= 0.00011067 RMS(Int)= 0.04561018 Iteration 57 RMS(Cart)= 0.00010876 RMS(Int)= 0.04547565 Iteration 58 RMS(Cart)= 0.00010690 RMS(Int)= 0.04534343 Iteration 59 RMS(Cart)= 0.00010508 RMS(Int)= 0.04521346 Iteration 60 RMS(Cart)= 0.00010332 RMS(Int)= 0.04508568 Iteration 61 RMS(Cart)= 0.00010160 RMS(Int)= 0.04496004 Iteration 62 RMS(Cart)= 0.00009992 RMS(Int)= 0.04483648 Iteration 63 RMS(Cart)= 0.00009828 RMS(Int)= 0.04471495 Iteration 64 RMS(Cart)= 0.00009668 RMS(Int)= 0.04459540 Iteration 65 RMS(Cart)= 0.00009512 RMS(Int)= 0.04447779 Iteration 66 RMS(Cart)= 0.00009360 RMS(Int)= 0.04436207 Iteration 67 RMS(Cart)= 0.00009212 RMS(Int)= 0.04424819 Iteration 68 RMS(Cart)= 0.00009067 RMS(Int)= 0.04413610 Iteration 69 RMS(Cart)= 0.00008925 RMS(Int)= 0.04402577 Iteration 70 RMS(Cart)= 0.00008787 RMS(Int)= 0.04391716 Iteration 71 RMS(Cart)= 0.00008652 RMS(Int)= 0.04381022 Iteration 72 RMS(Cart)= 0.00008520 RMS(Int)= 0.04370492 Iteration 73 RMS(Cart)= 0.00008390 RMS(Int)= 0.04360122 Iteration 74 RMS(Cart)= 0.00008264 RMS(Int)= 0.04349909 Iteration 75 RMS(Cart)= 0.00008141 RMS(Int)= 0.04339849 Iteration 76 RMS(Cart)= 0.00008020 RMS(Int)= 0.04329938 Iteration 77 RMS(Cart)= 0.00007902 RMS(Int)= 0.04320174 Iteration 78 RMS(Cart)= 0.00007786 RMS(Int)= 0.04310553 Iteration 79 RMS(Cart)= 0.00007673 RMS(Int)= 0.04301072 Iteration 80 RMS(Cart)= 0.00007562 RMS(Int)= 0.04291729 Iteration 81 RMS(Cart)= 0.00007454 RMS(Int)= 0.04282520 Iteration 82 RMS(Cart)= 0.00007348 RMS(Int)= 0.04273443 Iteration 83 RMS(Cart)= 0.00007244 RMS(Int)= 0.04264494 Iteration 84 RMS(Cart)= 0.00007142 RMS(Int)= 0.04255672 Iteration 85 RMS(Cart)= 0.00007042 RMS(Int)= 0.04246974 Iteration 86 RMS(Cart)= 0.00006944 RMS(Int)= 0.04238396 Iteration 87 RMS(Cart)= 0.00006848 RMS(Int)= 0.04229938 Iteration 88 RMS(Cart)= 0.00006754 RMS(Int)= 0.04221596 Iteration 89 RMS(Cart)= 0.00006662 RMS(Int)= 0.04213369 Iteration 90 RMS(Cart)= 0.00006571 RMS(Int)= 0.04205254 Iteration 91 RMS(Cart)= 0.00006483 RMS(Int)= 0.04197248 Iteration 92 RMS(Cart)= 0.00006395 RMS(Int)= 0.04189351 Iteration 93 RMS(Cart)= 0.00006310 RMS(Int)= 0.04181559 Iteration 94 RMS(Cart)= 0.00006226 RMS(Int)= 0.04173872 Iteration 95 RMS(Cart)= 0.00006144 RMS(Int)= 0.04166286 Iteration 96 RMS(Cart)= 0.00006063 RMS(Int)= 0.04158802 Iteration 97 RMS(Cart)= 0.00005983 RMS(Int)= 0.04151415 Iteration 98 RMS(Cart)= 0.00005905 RMS(Int)= 0.04144126 Iteration 99 RMS(Cart)= 0.00005828 RMS(Int)= 0.04136932 Iteration100 RMS(Cart)= 0.00005752 RMS(Int)= 0.04129833 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00483553 RMS(Int)= 0.05424675 Iteration 2 RMS(Cart)= 0.00026534 RMS(Int)= 0.05391667 Iteration 3 RMS(Cart)= 0.00025794 RMS(Int)= 0.05359583 Iteration 4 RMS(Cart)= 0.00025087 RMS(Int)= 0.05328383 Iteration 5 RMS(Cart)= 0.00024410 RMS(Int)= 0.05298029 Iteration 6 RMS(Cart)= 0.00023762 RMS(Int)= 0.05268484 Iteration 7 RMS(Cart)= 0.00023141 RMS(Int)= 0.05239715 Iteration 8 RMS(Cart)= 0.00022545 RMS(Int)= 0.05211689 Iteration 9 RMS(Cart)= 0.00021974 RMS(Int)= 0.05184377 Iteration 10 RMS(Cart)= 0.00021425 RMS(Int)= 0.05157749 Iteration 11 RMS(Cart)= 0.00020898 RMS(Int)= 0.05131779 Iteration 12 RMS(Cart)= 0.00020392 RMS(Int)= 0.05106441 Iteration 13 RMS(Cart)= 0.00019904 RMS(Int)= 0.05081712 Iteration 14 RMS(Cart)= 0.00019435 RMS(Int)= 0.05057568 Iteration 15 RMS(Cart)= 0.00018983 RMS(Int)= 0.05033988 Iteration 16 RMS(Cart)= 0.00018547 RMS(Int)= 0.05010951 Iteration 17 RMS(Cart)= 0.00018127 RMS(Int)= 0.04988437 Iteration 18 RMS(Cart)= 0.00017722 RMS(Int)= 0.04966429 Iteration 19 RMS(Cart)= 0.00017331 RMS(Int)= 0.04944908 Iteration 20 RMS(Cart)= 0.00016954 RMS(Int)= 0.04923858 Iteration 21 RMS(Cart)= 0.00016589 RMS(Int)= 0.04903262 Iteration 22 RMS(Cart)= 0.00016236 RMS(Int)= 0.04883106 Iteration 23 RMS(Cart)= 0.00015896 RMS(Int)= 0.04863375 Iteration 24 RMS(Cart)= 0.00015566 RMS(Int)= 0.04844055 Iteration 25 RMS(Cart)= 0.00015246 RMS(Int)= 0.04825132 Iteration 26 RMS(Cart)= 0.00014937 RMS(Int)= 0.04806594 Iteration 27 RMS(Cart)= 0.00014638 RMS(Int)= 0.04788429 Iteration 28 RMS(Cart)= 0.00014348 RMS(Int)= 0.04770626 Iteration 29 RMS(Cart)= 0.00014067 RMS(Int)= 0.04753173 Iteration 30 RMS(Cart)= 0.00013794 RMS(Int)= 0.04736059 Iteration 31 RMS(Cart)= 0.00013529 RMS(Int)= 0.04719275 Iteration 32 RMS(Cart)= 0.00013272 RMS(Int)= 0.04702811 Iteration 33 RMS(Cart)= 0.00013023 RMS(Int)= 0.04686657 Iteration 34 RMS(Cart)= 0.00012781 RMS(Int)= 0.04670804 Iteration 35 RMS(Cart)= 0.00012546 RMS(Int)= 0.04655244 Iteration 36 RMS(Cart)= 0.00012317 RMS(Int)= 0.04639968 Iteration 37 RMS(Cart)= 0.00012095 RMS(Int)= 0.04624969 Iteration 38 RMS(Cart)= 0.00011879 RMS(Int)= 0.04610238 Iteration 39 RMS(Cart)= 0.00011669 RMS(Int)= 0.04595770 Iteration 40 RMS(Cart)= 0.00011464 RMS(Int)= 0.04581555 Iteration 41 RMS(Cart)= 0.00011265 RMS(Int)= 0.04567588 Iteration 42 RMS(Cart)= 0.00011072 RMS(Int)= 0.04553862 Iteration 43 RMS(Cart)= 0.00010883 RMS(Int)= 0.04540371 Iteration 44 RMS(Cart)= 0.00010699 RMS(Int)= 0.04527108 Iteration 45 RMS(Cart)= 0.00010520 RMS(Int)= 0.04514068 Iteration 46 RMS(Cart)= 0.00010346 RMS(Int)= 0.04501245 Iteration 47 RMS(Cart)= 0.00010175 RMS(Int)= 0.04488634 Iteration 48 RMS(Cart)= 0.00010010 RMS(Int)= 0.04476228 Iteration 49 RMS(Cart)= 0.00009848 RMS(Int)= 0.04464024 Iteration 50 RMS(Cart)= 0.00009690 RMS(Int)= 0.04452017 Iteration 51 RMS(Cart)= 0.00009536 RMS(Int)= 0.04440200 Iteration 52 RMS(Cart)= 0.00009385 RMS(Int)= 0.04428571 Iteration 53 RMS(Cart)= 0.00009239 RMS(Int)= 0.04417124 Iteration 54 RMS(Cart)= 0.00009095 RMS(Int)= 0.04405855 Iteration 55 RMS(Cart)= 0.00008955 RMS(Int)= 0.04394760 Iteration 56 RMS(Cart)= 0.00008819 RMS(Int)= 0.04383835 Iteration 57 RMS(Cart)= 0.00008685 RMS(Int)= 0.04373076 Iteration 58 RMS(Cart)= 0.00008554 RMS(Int)= 0.04362480 Iteration 59 RMS(Cart)= 0.00008427 RMS(Int)= 0.04352042 Iteration 60 RMS(Cart)= 0.00008302 RMS(Int)= 0.04341759 Iteration 61 RMS(Cart)= 0.00008180 RMS(Int)= 0.04331627 Iteration 62 RMS(Cart)= 0.00008060 RMS(Int)= 0.04321644 Iteration 63 RMS(Cart)= 0.00007944 RMS(Int)= 0.04311806 Iteration 64 RMS(Cart)= 0.00007829 RMS(Int)= 0.04302110 Iteration 65 RMS(Cart)= 0.00007718 RMS(Int)= 0.04292553 Iteration 66 RMS(Cart)= 0.00007608 RMS(Int)= 0.04283131 Iteration 67 RMS(Cart)= 0.00007501 RMS(Int)= 0.04273843 Iteration 68 RMS(Cart)= 0.00007396 RMS(Int)= 0.04264685 Iteration 69 RMS(Cart)= 0.00007293 RMS(Int)= 0.04255655 Iteration 70 RMS(Cart)= 0.00007193 RMS(Int)= 0.04246749 Iteration 71 RMS(Cart)= 0.00007094 RMS(Int)= 0.04237966 Iteration 72 RMS(Cart)= 0.00006997 RMS(Int)= 0.04229303 Iteration 73 RMS(Cart)= 0.00006903 RMS(Int)= 0.04220757 Iteration 74 RMS(Cart)= 0.00006810 RMS(Int)= 0.04212326 Iteration 75 RMS(Cart)= 0.00006719 RMS(Int)= 0.04204009 Iteration 76 RMS(Cart)= 0.00006630 RMS(Int)= 0.04195802 Iteration 77 RMS(Cart)= 0.00006542 RMS(Int)= 0.04187703 Iteration 78 RMS(Cart)= 0.00006457 RMS(Int)= 0.04179711 Iteration 79 RMS(Cart)= 0.00006373 RMS(Int)= 0.04171823 Iteration 80 RMS(Cart)= 0.00006290 RMS(Int)= 0.04164038 Iteration 81 RMS(Cart)= 0.00006209 RMS(Int)= 0.04156353 Iteration 82 RMS(Cart)= 0.00006130 RMS(Int)= 0.04148767 Iteration 83 RMS(Cart)= 0.00006052 RMS(Int)= 0.04141277 Iteration 84 RMS(Cart)= 0.00005975 RMS(Int)= 0.04133882 Iteration 85 RMS(Cart)= 0.00005900 RMS(Int)= 0.04126580 Iteration 86 RMS(Cart)= 0.00005826 RMS(Int)= 0.04119370 Iteration 87 RMS(Cart)= 0.00005754 RMS(Int)= 0.04112250 Iteration 88 RMS(Cart)= 0.00005683 RMS(Int)= 0.04105217 Iteration 89 RMS(Cart)= 0.00005613 RMS(Int)= 0.04098272 Iteration 90 RMS(Cart)= 0.00005545 RMS(Int)= 0.04091411 Iteration 91 RMS(Cart)= 0.00005477 RMS(Int)= 0.04084634 Iteration 92 RMS(Cart)= 0.00005411 RMS(Int)= 0.04077939 Iteration 93 RMS(Cart)= 0.00005346 RMS(Int)= 0.04071325 Iteration 94 RMS(Cart)= 0.00005282 RMS(Int)= 0.04064790 Iteration 95 RMS(Cart)= 0.00005219 RMS(Int)= 0.04058332 Iteration 96 RMS(Cart)= 0.00005158 RMS(Int)= 0.04051952 Iteration 97 RMS(Cart)= 0.00005097 RMS(Int)= 0.04045647 Iteration 98 RMS(Cart)= 0.00005037 RMS(Int)= 0.04039415 Iteration 99 RMS(Cart)= 0.00004978 RMS(Int)= 0.04033257 Iteration100 RMS(Cart)= 0.00004921 RMS(Int)= 0.04027169 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00429825 RMS(Int)= 0.04822307 Iteration 2 RMS(Cart)= 0.00015017 RMS(Int)= 0.04803622 Iteration 3 RMS(Cart)= 0.00014716 RMS(Int)= 0.04785312 Iteration 4 RMS(Cart)= 0.00014426 RMS(Int)= 0.04767366 Iteration 5 RMS(Cart)= 0.00014144 RMS(Int)= 0.04749771 Iteration 6 RMS(Cart)= 0.00013870 RMS(Int)= 0.04732518 Iteration 7 RMS(Cart)= 0.00013605 RMS(Int)= 0.04715596 Iteration 8 RMS(Cart)= 0.00013347 RMS(Int)= 0.04698995 Iteration 9 RMS(Cart)= 0.00013098 RMS(Int)= 0.04682706 Iteration 10 RMS(Cart)= 0.00012855 RMS(Int)= 0.04666720 Iteration 11 RMS(Cart)= 0.00012619 RMS(Int)= 0.04651028 Iteration 12 RMS(Cart)= 0.00012390 RMS(Int)= 0.04635622 Iteration 13 RMS(Cart)= 0.00012167 RMS(Int)= 0.04620494 Iteration 14 RMS(Cart)= 0.00011951 RMS(Int)= 0.04605636 Iteration 15 RMS(Cart)= 0.00011740 RMS(Int)= 0.04591041 Iteration 16 RMS(Cart)= 0.00011535 RMS(Int)= 0.04576701 Iteration 17 RMS(Cart)= 0.00011335 RMS(Int)= 0.04562610 Iteration 18 RMS(Cart)= 0.00011141 RMS(Int)= 0.04548762 Iteration 19 RMS(Cart)= 0.00010952 RMS(Int)= 0.04535149 Iteration 20 RMS(Cart)= 0.00010768 RMS(Int)= 0.04521766 Iteration 21 RMS(Cart)= 0.00010588 RMS(Int)= 0.04508606 Iteration 22 RMS(Cart)= 0.00010413 RMS(Int)= 0.04495665 Iteration 23 RMS(Cart)= 0.00010243 RMS(Int)= 0.04482936 Iteration 24 RMS(Cart)= 0.00010077 RMS(Int)= 0.04470415 Iteration 25 RMS(Cart)= 0.00009914 RMS(Int)= 0.04458096 Iteration 26 RMS(Cart)= 0.00009756 RMS(Int)= 0.04445974 Iteration 27 RMS(Cart)= 0.00009602 RMS(Int)= 0.04434045 Iteration 28 RMS(Cart)= 0.00009451 RMS(Int)= 0.04422303 Iteration 29 RMS(Cart)= 0.00009304 RMS(Int)= 0.04410745 Iteration 30 RMS(Cart)= 0.00009160 RMS(Int)= 0.04399365 Iteration 31 RMS(Cart)= 0.00009020 RMS(Int)= 0.04388161 Iteration 32 RMS(Cart)= 0.00008883 RMS(Int)= 0.04377127 Iteration 33 RMS(Cart)= 0.00008749 RMS(Int)= 0.04366260 Iteration 34 RMS(Cart)= 0.00008618 RMS(Int)= 0.04355557 Iteration 35 RMS(Cart)= 0.00008490 RMS(Int)= 0.04345012 Iteration 36 RMS(Cart)= 0.00008365 RMS(Int)= 0.04334624 Iteration 37 RMS(Cart)= 0.00008242 RMS(Int)= 0.04324388 Iteration 38 RMS(Cart)= 0.00008123 RMS(Int)= 0.04314301 Iteration 39 RMS(Cart)= 0.00008005 RMS(Int)= 0.04304360 Iteration 40 RMS(Cart)= 0.00007891 RMS(Int)= 0.04294561 Iteration 41 RMS(Cart)= 0.00007779 RMS(Int)= 0.04284902 Iteration 42 RMS(Cart)= 0.00007669 RMS(Int)= 0.04275379 Iteration 43 RMS(Cart)= 0.00007562 RMS(Int)= 0.04265991 Iteration 44 RMS(Cart)= 0.00007456 RMS(Int)= 0.04256733 Iteration 45 RMS(Cart)= 0.00007353 RMS(Int)= 0.04247604 Iteration 46 RMS(Cart)= 0.00007252 RMS(Int)= 0.04238600 Iteration 47 RMS(Cart)= 0.00007154 RMS(Int)= 0.04229719 Iteration 48 RMS(Cart)= 0.00007057 RMS(Int)= 0.04220959 Iteration 49 RMS(Cart)= 0.00006962 RMS(Int)= 0.04212317 Iteration 50 RMS(Cart)= 0.00006869 RMS(Int)= 0.04203790 Iteration 51 RMS(Cart)= 0.00006778 RMS(Int)= 0.04195377 Iteration 52 RMS(Cart)= 0.00006688 RMS(Int)= 0.04187076 Iteration 53 RMS(Cart)= 0.00006601 RMS(Int)= 0.04178883 Iteration 54 RMS(Cart)= 0.00006515 RMS(Int)= 0.04170797 Iteration 55 RMS(Cart)= 0.00006430 RMS(Int)= 0.04162817 Iteration 56 RMS(Cart)= 0.00006348 RMS(Int)= 0.04154939 Iteration 57 RMS(Cart)= 0.00006266 RMS(Int)= 0.04147162 Iteration 58 RMS(Cart)= 0.00006187 RMS(Int)= 0.04139484 Iteration 59 RMS(Cart)= 0.00006109 RMS(Int)= 0.04131904 Iteration 60 RMS(Cart)= 0.00006032 RMS(Int)= 0.04124419 Iteration 61 RMS(Cart)= 0.00005957 RMS(Int)= 0.04117027 Iteration 62 RMS(Cart)= 0.00005883 RMS(Int)= 0.04109728 Iteration 63 RMS(Cart)= 0.00005810 RMS(Int)= 0.04102519 Iteration 64 RMS(Cart)= 0.00005739 RMS(Int)= 0.04095398 Iteration 65 RMS(Cart)= 0.00005669 RMS(Int)= 0.04088365 Iteration 66 RMS(Cart)= 0.00005600 RMS(Int)= 0.04081417 Iteration 67 RMS(Cart)= 0.00005532 RMS(Int)= 0.04074553 Iteration 68 RMS(Cart)= 0.00005466 RMS(Int)= 0.04067772 Iteration 69 RMS(Cart)= 0.00005401 RMS(Int)= 0.04061072 Iteration 70 RMS(Cart)= 0.00005337 RMS(Int)= 0.04054451 Iteration 71 RMS(Cart)= 0.00005274 RMS(Int)= 0.04047909 Iteration 72 RMS(Cart)= 0.00005212 RMS(Int)= 0.04041444 Iteration 73 RMS(Cart)= 0.00005151 RMS(Int)= 0.04035055 Iteration 74 RMS(Cart)= 0.00005091 RMS(Int)= 0.04028740 Iteration 75 RMS(Cart)= 0.00005032 RMS(Int)= 0.04022498 Iteration 76 RMS(Cart)= 0.00004974 RMS(Int)= 0.04016328 Iteration 77 RMS(Cart)= 0.00004917 RMS(Int)= 0.04010229 Iteration 78 RMS(Cart)= 0.00004861 RMS(Int)= 0.04004199 Iteration 79 RMS(Cart)= 0.00004806 RMS(Int)= 0.03998238 Iteration 80 RMS(Cart)= 0.00004752 RMS(Int)= 0.03992345 Iteration 81 RMS(Cart)= 0.00004699 RMS(Int)= 0.03986517 Iteration 82 RMS(Cart)= 0.00004646 RMS(Int)= 0.03980755 Iteration 83 RMS(Cart)= 0.00004595 RMS(Int)= 0.03975057 Iteration 84 RMS(Cart)= 0.00004544 RMS(Int)= 0.03969422 Iteration 85 RMS(Cart)= 0.00004494 RMS(Int)= 0.03963849 Iteration 86 RMS(Cart)= 0.00004445 RMS(Int)= 0.03958337 Iteration 87 RMS(Cart)= 0.00004396 RMS(Int)= 0.03952886 Iteration 88 RMS(Cart)= 0.00004348 RMS(Int)= 0.03947494 Iteration 89 RMS(Cart)= 0.00004301 RMS(Int)= 0.03942160 Iteration 90 RMS(Cart)= 0.00004255 RMS(Int)= 0.03936884 Iteration 91 RMS(Cart)= 0.00004210 RMS(Int)= 0.03931664 Iteration 92 RMS(Cart)= 0.00004165 RMS(Int)= 0.03926500 Iteration 93 RMS(Cart)= 0.00004120 RMS(Int)= 0.03921391 Iteration 94 RMS(Cart)= 0.00004077 RMS(Int)= 0.03916336 Iteration 95 RMS(Cart)= 0.00004034 RMS(Int)= 0.03911334 Iteration 96 RMS(Cart)= 0.00003992 RMS(Int)= 0.03906385 Iteration 97 RMS(Cart)= 0.00003950 RMS(Int)= 0.03901488 Iteration 98 RMS(Cart)= 0.00003909 RMS(Int)= 0.03896641 Iteration 99 RMS(Cart)= 0.00003869 RMS(Int)= 0.03891845 Iteration100 RMS(Cart)= 0.00003829 RMS(Int)= 0.03887098 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00376097 RMS(Int)= 0.04219847 Iteration 2 RMS(Cart)= 0.00007135 RMS(Int)= 0.04210967 Iteration 3 RMS(Cart)= 0.00007039 RMS(Int)= 0.04202207 Iteration 4 RMS(Cart)= 0.00006945 RMS(Int)= 0.04193564 Iteration 5 RMS(Cart)= 0.00006853 RMS(Int)= 0.04185036 Iteration 6 RMS(Cart)= 0.00006762 RMS(Int)= 0.04176621 Iteration 7 RMS(Cart)= 0.00006674 RMS(Int)= 0.04168316 Iteration 8 RMS(Cart)= 0.00006587 RMS(Int)= 0.04160120 Iteration 9 RMS(Cart)= 0.00006502 RMS(Int)= 0.04152030 Iteration 10 RMS(Cart)= 0.00006418 RMS(Int)= 0.04144044 Iteration 11 RMS(Cart)= 0.00006336 RMS(Int)= 0.04136160 Iteration 12 RMS(Cart)= 0.00006256 RMS(Int)= 0.04128377 Iteration 13 RMS(Cart)= 0.00006177 RMS(Int)= 0.04120692 Iteration 14 RMS(Cart)= 0.00006100 RMS(Int)= 0.04113103 Iteration 15 RMS(Cart)= 0.00006023 RMS(Int)= 0.04105610 Iteration 16 RMS(Cart)= 0.00005949 RMS(Int)= 0.04098209 Iteration 17 RMS(Cart)= 0.00005876 RMS(Int)= 0.04090900 Iteration 18 RMS(Cart)= 0.00005804 RMS(Int)= 0.04083681 Iteration 19 RMS(Cart)= 0.00005733 RMS(Int)= 0.04076549 Iteration 20 RMS(Cart)= 0.00005663 RMS(Int)= 0.04069505 Iteration 21 RMS(Cart)= 0.00005595 RMS(Int)= 0.04062545 Iteration 22 RMS(Cart)= 0.00005528 RMS(Int)= 0.04055669 Iteration 23 RMS(Cart)= 0.00005462 RMS(Int)= 0.04048875 Iteration 24 RMS(Cart)= 0.00005398 RMS(Int)= 0.04042161 Iteration 25 RMS(Cart)= 0.00005334 RMS(Int)= 0.04035527 Iteration 26 RMS(Cart)= 0.00005272 RMS(Int)= 0.04028971 Iteration 27 RMS(Cart)= 0.00005210 RMS(Int)= 0.04022491 Iteration 28 RMS(Cart)= 0.00005150 RMS(Int)= 0.04016086 Iteration 29 RMS(Cart)= 0.00005090 RMS(Int)= 0.04009756 Iteration 30 RMS(Cart)= 0.00005032 RMS(Int)= 0.04003498 Iteration 31 RMS(Cart)= 0.00004975 RMS(Int)= 0.03997312 Iteration 32 RMS(Cart)= 0.00004918 RMS(Int)= 0.03991196 Iteration 33 RMS(Cart)= 0.00004863 RMS(Int)= 0.03985149 Iteration 34 RMS(Cart)= 0.00004808 RMS(Int)= 0.03979171 Iteration 35 RMS(Cart)= 0.00004754 RMS(Int)= 0.03973260 Iteration 36 RMS(Cart)= 0.00004701 RMS(Int)= 0.03967414 Iteration 37 RMS(Cart)= 0.00004649 RMS(Int)= 0.03961633 Iteration 38 RMS(Cart)= 0.00004598 RMS(Int)= 0.03955917 Iteration 39 RMS(Cart)= 0.00004547 RMS(Int)= 0.03950263 Iteration 40 RMS(Cart)= 0.00004498 RMS(Int)= 0.03944670 Iteration 41 RMS(Cart)= 0.00004449 RMS(Int)= 0.03939139 Iteration 42 RMS(Cart)= 0.00004401 RMS(Int)= 0.03933668 Iteration 43 RMS(Cart)= 0.00004353 RMS(Int)= 0.03928256 Iteration 44 RMS(Cart)= 0.00004307 RMS(Int)= 0.03922901 Iteration 45 RMS(Cart)= 0.00004261 RMS(Int)= 0.03917604 Iteration 46 RMS(Cart)= 0.00004216 RMS(Int)= 0.03912364 Iteration 47 RMS(Cart)= 0.00004171 RMS(Int)= 0.03907179 Iteration 48 RMS(Cart)= 0.00004127 RMS(Int)= 0.03902048 Iteration 49 RMS(Cart)= 0.00004084 RMS(Int)= 0.03896972 Iteration 50 RMS(Cart)= 0.00004041 RMS(Int)= 0.03891948 Iteration 51 RMS(Cart)= 0.00003999 RMS(Int)= 0.03886977 Iteration 52 RMS(Cart)= 0.00003958 RMS(Int)= 0.03882057 Iteration 53 RMS(Cart)= 0.00003917 RMS(Int)= 0.03877188 Iteration 54 RMS(Cart)= 0.00003877 RMS(Int)= 0.03872369 Iteration 55 RMS(Cart)= 0.00003837 RMS(Int)= 0.03867599 Iteration 56 RMS(Cart)= 0.00003798 RMS(Int)= 0.03862878 Iteration 57 RMS(Cart)= 0.00003760 RMS(Int)= 0.03858205 Iteration 58 RMS(Cart)= 0.00003722 RMS(Int)= 0.03853578 Iteration 59 RMS(Cart)= 0.00003685 RMS(Int)= 0.03848999 Iteration 60 RMS(Cart)= 0.00003648 RMS(Int)= 0.03844465 Iteration 61 RMS(Cart)= 0.00003612 RMS(Int)= 0.03839977 Iteration 62 RMS(Cart)= 0.00003576 RMS(Int)= 0.03835533 Iteration 63 RMS(Cart)= 0.00003540 RMS(Int)= 0.03831133 Iteration 64 RMS(Cart)= 0.00003506 RMS(Int)= 0.03826777 Iteration 65 RMS(Cart)= 0.00003471 RMS(Int)= 0.03822463 Iteration 66 RMS(Cart)= 0.00003437 RMS(Int)= 0.03818192 Iteration 67 RMS(Cart)= 0.00003404 RMS(Int)= 0.03813962 Iteration 68 RMS(Cart)= 0.00003371 RMS(Int)= 0.03809773 Iteration 69 RMS(Cart)= 0.00003338 RMS(Int)= 0.03805625 Iteration 70 RMS(Cart)= 0.00003306 RMS(Int)= 0.03801517 Iteration 71 RMS(Cart)= 0.00003274 RMS(Int)= 0.03797448 Iteration 72 RMS(Cart)= 0.00003243 RMS(Int)= 0.03793418 Iteration 73 RMS(Cart)= 0.00003212 RMS(Int)= 0.03789426 Iteration 74 RMS(Cart)= 0.00003182 RMS(Int)= 0.03785473 Iteration 75 RMS(Cart)= 0.00003152 RMS(Int)= 0.03781557 Iteration 76 RMS(Cart)= 0.00003122 RMS(Int)= 0.03777677 Iteration 77 RMS(Cart)= 0.00003093 RMS(Int)= 0.03773835 Iteration 78 RMS(Cart)= 0.00003064 RMS(Int)= 0.03770028 Iteration 79 RMS(Cart)= 0.00003035 RMS(Int)= 0.03766256 Iteration 80 RMS(Cart)= 0.00003007 RMS(Int)= 0.03762520 Iteration 81 RMS(Cart)= 0.00002979 RMS(Int)= 0.03758818 Iteration 82 RMS(Cart)= 0.00002952 RMS(Int)= 0.03755151 Iteration 83 RMS(Cart)= 0.00002925 RMS(Int)= 0.03751517 Iteration 84 RMS(Cart)= 0.00002898 RMS(Int)= 0.03747917 Iteration 85 RMS(Cart)= 0.00002872 RMS(Int)= 0.03744349 Iteration 86 RMS(Cart)= 0.00002845 RMS(Int)= 0.03740814 Iteration 87 RMS(Cart)= 0.00002820 RMS(Int)= 0.03737311 Iteration 88 RMS(Cart)= 0.00002794 RMS(Int)= 0.03733840 Iteration 89 RMS(Cart)= 0.00002769 RMS(Int)= 0.03730400 Iteration 90 RMS(Cart)= 0.00002744 RMS(Int)= 0.03726991 Iteration 91 RMS(Cart)= 0.00002720 RMS(Int)= 0.03723613 Iteration 92 RMS(Cart)= 0.00002695 RMS(Int)= 0.03720264 Iteration 93 RMS(Cart)= 0.00002671 RMS(Int)= 0.03716946 Iteration 94 RMS(Cart)= 0.00002648 RMS(Int)= 0.03713657 Iteration 95 RMS(Cart)= 0.00002624 RMS(Int)= 0.03710397 Iteration 96 RMS(Cart)= 0.00002601 RMS(Int)= 0.03707166 Iteration 97 RMS(Cart)= 0.00002578 RMS(Int)= 0.03703963 Iteration 98 RMS(Cart)= 0.00002556 RMS(Int)= 0.03700788 Iteration 99 RMS(Cart)= 0.00002534 RMS(Int)= 0.03697641 Iteration100 RMS(Cart)= 0.00002511 RMS(Int)= 0.03694522 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00322368 RMS(Int)= 0.03617295 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.03614612 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.03611951 Iteration 4 RMS(Cart)= 0.00002120 RMS(Int)= 0.03609312 Iteration 5 RMS(Cart)= 0.00002103 RMS(Int)= 0.03606694 Iteration 6 RMS(Cart)= 0.00002086 RMS(Int)= 0.03604098 Iteration 7 RMS(Cart)= 0.00002069 RMS(Int)= 0.03601523 Iteration 8 RMS(Cart)= 0.00002052 RMS(Int)= 0.03598968 Iteration 9 RMS(Cart)= 0.00002036 RMS(Int)= 0.03596434 Iteration 10 RMS(Cart)= 0.00002019 RMS(Int)= 0.03593921 Iteration 11 RMS(Cart)= 0.00002003 RMS(Int)= 0.03591427 Iteration 12 RMS(Cart)= 0.00001987 RMS(Int)= 0.03588954 Iteration 13 RMS(Cart)= 0.00001971 RMS(Int)= 0.03586500 Iteration 14 RMS(Cart)= 0.00001956 RMS(Int)= 0.03584066 Iteration 15 RMS(Cart)= 0.00001940 RMS(Int)= 0.03581651 Iteration 16 RMS(Cart)= 0.00001925 RMS(Int)= 0.03579255 Iteration 17 RMS(Cart)= 0.00001909 RMS(Int)= 0.03576878 Iteration 18 RMS(Cart)= 0.00001894 RMS(Int)= 0.03574520 Iteration 19 RMS(Cart)= 0.00001880 RMS(Int)= 0.03572181 Iteration 20 RMS(Cart)= 0.00001865 RMS(Int)= 0.03569860 Iteration 21 RMS(Cart)= 0.00001850 RMS(Int)= 0.03567557 Iteration 22 RMS(Cart)= 0.00001836 RMS(Int)= 0.03565272 Iteration 23 RMS(Cart)= 0.00001822 RMS(Int)= 0.03563005 Iteration 24 RMS(Cart)= 0.00001807 RMS(Int)= 0.03560755 Iteration 25 RMS(Cart)= 0.00001793 RMS(Int)= 0.03558523 Iteration 26 RMS(Cart)= 0.00001780 RMS(Int)= 0.03556308 Iteration 27 RMS(Cart)= 0.00001766 RMS(Int)= 0.03554110 Iteration 28 RMS(Cart)= 0.00001752 RMS(Int)= 0.03551929 Iteration 29 RMS(Cart)= 0.00001739 RMS(Int)= 0.03549765 Iteration 30 RMS(Cart)= 0.00001725 RMS(Int)= 0.03547618 Iteration 31 RMS(Cart)= 0.00001712 RMS(Int)= 0.03545487 Iteration 32 RMS(Cart)= 0.00001699 RMS(Int)= 0.03543372 Iteration 33 RMS(Cart)= 0.00001686 RMS(Int)= 0.03541273 Iteration 34 RMS(Cart)= 0.00001673 RMS(Int)= 0.03539190 Iteration 35 RMS(Cart)= 0.00001661 RMS(Int)= 0.03537124 Iteration 36 RMS(Cart)= 0.00001648 RMS(Int)= 0.03535072 Iteration 37 RMS(Cart)= 0.00001636 RMS(Int)= 0.03533036 Iteration 38 RMS(Cart)= 0.00001623 RMS(Int)= 0.03531016 Iteration 39 RMS(Cart)= 0.00001611 RMS(Int)= 0.03529011 Iteration 40 RMS(Cart)= 0.00001599 RMS(Int)= 0.03527020 Iteration 41 RMS(Cart)= 0.00001587 RMS(Int)= 0.03525045 Iteration 42 RMS(Cart)= 0.00001575 RMS(Int)= 0.03523085 Iteration 43 RMS(Cart)= 0.00001564 RMS(Int)= 0.03521139 Iteration 44 RMS(Cart)= 0.00001552 RMS(Int)= 0.03519207 Iteration 45 RMS(Cart)= 0.00001541 RMS(Int)= 0.03517290 Iteration 46 RMS(Cart)= 0.00001529 RMS(Int)= 0.03515387 Iteration 47 RMS(Cart)= 0.00001518 RMS(Int)= 0.03513498 Iteration 48 RMS(Cart)= 0.00001507 RMS(Int)= 0.03511623 Iteration 49 RMS(Cart)= 0.00001496 RMS(Int)= 0.03509762 Iteration 50 RMS(Cart)= 0.00001485 RMS(Int)= 0.03507915 Iteration 51 RMS(Cart)= 0.00001474 RMS(Int)= 0.03506081 Iteration 52 RMS(Cart)= 0.00001463 RMS(Int)= 0.03504261 Iteration 53 RMS(Cart)= 0.00001452 RMS(Int)= 0.03502453 Iteration 54 RMS(Cart)= 0.00001442 RMS(Int)= 0.03500660 Iteration 55 RMS(Cart)= 0.00001431 RMS(Int)= 0.03498879 Iteration 56 RMS(Cart)= 0.00001421 RMS(Int)= 0.03497111 Iteration 57 RMS(Cart)= 0.00001410 RMS(Int)= 0.03495356 Iteration 58 RMS(Cart)= 0.00001400 RMS(Int)= 0.03493613 Iteration 59 RMS(Cart)= 0.00001390 RMS(Int)= 0.03491884 Iteration 60 RMS(Cart)= 0.00001380 RMS(Int)= 0.03490166 Iteration 61 RMS(Cart)= 0.00001370 RMS(Int)= 0.03488461 Iteration 62 RMS(Cart)= 0.00001360 RMS(Int)= 0.03486769 Iteration 63 RMS(Cart)= 0.00001351 RMS(Int)= 0.03485088 Iteration 64 RMS(Cart)= 0.00001341 RMS(Int)= 0.03483420 Iteration 65 RMS(Cart)= 0.00001331 RMS(Int)= 0.03481763 Iteration 66 RMS(Cart)= 0.00001322 RMS(Int)= 0.03480118 Iteration 67 RMS(Cart)= 0.00001312 RMS(Int)= 0.03478485 Iteration 68 RMS(Cart)= 0.00001303 RMS(Int)= 0.03476864 Iteration 69 RMS(Cart)= 0.00001294 RMS(Int)= 0.03475254 Iteration 70 RMS(Cart)= 0.00001285 RMS(Int)= 0.03473655 Iteration 71 RMS(Cart)= 0.00001276 RMS(Int)= 0.03472068 Iteration 72 RMS(Cart)= 0.00001267 RMS(Int)= 0.03470492 Iteration 73 RMS(Cart)= 0.00001258 RMS(Int)= 0.03468927 Iteration 74 RMS(Cart)= 0.00001249 RMS(Int)= 0.03467373 Iteration 75 RMS(Cart)= 0.00001240 RMS(Int)= 0.03465830 Iteration 76 RMS(Cart)= 0.00001231 RMS(Int)= 0.03464298 Iteration 77 RMS(Cart)= 0.00001223 RMS(Int)= 0.03462777 Iteration 78 RMS(Cart)= 0.00001214 RMS(Int)= 0.03461266 Iteration 79 RMS(Cart)= 0.00001206 RMS(Int)= 0.03459766 Iteration 80 RMS(Cart)= 0.00001197 RMS(Int)= 0.03458276 Iteration 81 RMS(Cart)= 0.00001189 RMS(Int)= 0.03456797 Iteration 82 RMS(Cart)= 0.00001181 RMS(Int)= 0.03455328 Iteration 83 RMS(Cart)= 0.00001173 RMS(Int)= 0.03453869 Iteration 84 RMS(Cart)= 0.00001164 RMS(Int)= 0.03452420 Iteration 85 RMS(Cart)= 0.00001156 RMS(Int)= 0.03450981 Iteration 86 RMS(Cart)= 0.00001148 RMS(Int)= 0.03449552 Iteration 87 RMS(Cart)= 0.00001141 RMS(Int)= 0.03448133 Iteration 88 RMS(Cart)= 0.00001133 RMS(Int)= 0.03446724 Iteration 89 RMS(Cart)= 0.00001125 RMS(Int)= 0.03445324 Iteration 90 RMS(Cart)= 0.00001117 RMS(Int)= 0.03443934 Iteration 91 RMS(Cart)= 0.00001110 RMS(Int)= 0.03442554 Iteration 92 RMS(Cart)= 0.00001102 RMS(Int)= 0.03441183 Iteration 93 RMS(Cart)= 0.00001094 RMS(Int)= 0.03439821 Iteration 94 RMS(Cart)= 0.00001087 RMS(Int)= 0.03438469 Iteration 95 RMS(Cart)= 0.00001080 RMS(Int)= 0.03437126 Iteration 96 RMS(Cart)= 0.00001072 RMS(Int)= 0.03435792 Iteration 97 RMS(Cart)= 0.00001065 RMS(Int)= 0.03434467 Iteration 98 RMS(Cart)= 0.00001058 RMS(Int)= 0.03433151 Iteration 99 RMS(Cart)= 0.00001051 RMS(Int)= 0.03431843 Iteration100 RMS(Cart)= 0.00001044 RMS(Int)= 0.03430545 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00268640 RMS(Int)= 0.03014649 New curvilinear step failed, DQL= 4.38D+00 SP=-3.63D-03. Iteration 1 RMS(Cart)= 0.00214912 RMS(Int)= 0.02411910 New curvilinear step failed, DQL= 3.86D+00 SP=-9.59D-03. Iteration 1 RMS(Cart)= 0.01543503 RMS(Int)= 0.00288338 Iteration 2 RMS(Cart)= 0.00072923 RMS(Int)= 0.00021422 Iteration 3 RMS(Cart)= 0.00007583 RMS(Int)= 0.00016993 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63020 -0.01259 0.00000 -0.00406 -0.00130 2.62890 R2 2.06721 -0.00138 0.00000 -0.00330 -0.00099 2.06622 R3 2.09034 0.02594 0.00000 0.02271 0.00681 2.09715 R4 2.61965 -0.03047 0.00000 -0.02204 -0.00674 2.61291 R5 2.03273 -0.00995 0.00000 0.01263 0.00379 2.03652 R6 4.99711 0.03716 0.00000 0.13638 0.04089 5.03801 R7 2.06386 -0.00201 0.00000 -0.00441 -0.00132 2.06254 R8 2.08903 0.02708 0.00000 0.02314 0.00694 2.09597 R9 2.63802 -0.04480 0.00000 -0.02589 -0.00763 2.63039 R10 2.05653 -0.00941 0.00000 -0.00786 -0.00236 2.05417 R11 2.05413 -0.01197 0.00000 -0.01026 -0.00308 2.05105 R12 2.71625 -0.03862 0.00000 -0.00971 -0.00283 2.71341 R13 2.03570 -0.01282 0.00000 0.00507 0.00152 2.03722 R14 2.05792 -0.01012 0.00000 -0.00798 -0.00239 2.05552 R15 2.05659 -0.01229 0.00000 -0.00976 -0.00293 2.05366 R16 4.63652 0.04054 0.00000 0.05646 0.01695 4.65348 A1 3.10398 0.04266 0.00000 0.09546 0.02869 3.13267 A2 2.00666 -0.02698 0.00000 -0.03497 -0.01058 1.99609 A3 1.09781 0.06912 0.00000 0.12958 0.03892 1.13673 A4 2.25584 0.01003 0.00000 -0.02997 -0.00887 2.24697 A5 2.00575 -0.00568 0.00000 0.01257 0.00365 2.00940 A6 2.02001 -0.00489 0.00000 0.01438 0.00418 2.02419 A7 1.44881 0.00411 0.00000 -0.00946 -0.00301 1.44580 A8 3.05728 0.02852 0.00000 0.05235 0.01572 3.07300 A9 2.00672 -0.02331 0.00000 -0.03109 -0.00964 1.99709 A10 1.76545 -0.02888 0.00000 -0.04143 -0.01200 1.75345 A11 2.81078 0.01709 0.00000 0.01567 0.00440 2.81518 A12 1.06777 0.04619 0.00000 0.08325 0.02479 1.09256 A13 1.38193 0.01189 0.00000 0.00127 0.00055 1.38247 A14 1.89673 -0.02294 0.00000 -0.02629 -0.00795 1.88878 A15 1.83415 0.00245 0.00000 -0.02563 -0.00775 1.82641 A16 2.07675 -0.00351 0.00000 -0.00671 -0.00209 2.07465 A17 2.13245 -0.00002 0.00000 0.01944 0.00581 2.13827 A18 1.98658 0.00676 0.00000 0.01030 0.00304 1.98961 A19 2.24000 -0.00566 0.00000 -0.05157 -0.01560 2.22440 A20 2.01579 0.00184 0.00000 0.02912 0.00878 2.02457 A21 2.02692 0.00356 0.00000 0.02156 0.00651 2.03343 A22 2.06569 -0.00632 0.00000 -0.01658 -0.00505 2.06064 A23 2.08010 -0.00018 0.00000 0.01388 0.00428 2.08439 A24 1.97953 0.00856 0.00000 0.01102 0.00324 1.98277 A25 1.42834 -0.00697 0.00000 -0.02887 -0.00882 1.41952 A26 1.75027 -0.03501 0.00000 -0.06519 -0.01942 1.73085 A27 2.84777 0.03438 0.00000 0.06642 0.01981 2.86758 A28 1.54153 0.02473 0.00000 0.05262 0.01594 1.55747 A29 1.87920 -0.02287 0.00000 -0.02226 -0.00670 1.87250 A30 1.82578 -0.00631 0.00000 -0.04462 -0.01351 1.81227 D1 -1.43846 -0.00786 0.00000 0.00098 0.00028 -1.43818 D2 1.76701 0.00330 0.00000 0.06069 0.01822 1.78523 D3 -1.27752 0.00108 0.00000 0.07084 0.02068 -1.25684 D4 1.92796 0.01225 0.00000 0.13055 0.03862 1.96657 D5 -1.85987 0.00628 0.00000 -0.02079 -0.00651 -1.86637 D6 1.81056 0.01194 0.00000 0.11542 0.03468 1.84524 D7 1.17266 0.00306 0.00000 -0.09596 -0.02857 1.14410 D8 1.21741 -0.00498 0.00000 -0.08098 -0.02459 1.19282 D9 -1.39535 0.00068 0.00000 0.05524 0.01659 -1.37876 D10 -2.03324 -0.00820 0.00000 -0.15615 -0.04666 -2.07990 D11 -0.05267 -0.01171 0.00000 -0.02795 -0.00865 -0.06133 D12 1.99187 -0.01111 0.00000 -0.03359 -0.01036 1.98151 D13 -2.15872 -0.01391 0.00000 -0.04997 -0.01528 -2.17400 D14 3.04560 0.00275 0.00000 -0.01084 -0.00296 3.04264 D15 -1.19304 0.00334 0.00000 -0.01649 -0.00466 -1.19770 D16 0.93955 0.00055 0.00000 -0.03287 -0.00958 0.92997 D17 -2.88562 0.01698 0.00000 0.21010 0.06308 -2.82254 D18 -0.84107 0.01757 0.00000 0.20446 0.06137 -0.77970 D19 1.29151 0.01478 0.00000 0.18808 0.05646 1.34797 D20 1.76022 -0.02885 0.00000 -0.07293 -0.02186 1.73836 D21 -1.34649 -0.01970 0.00000 -0.04125 -0.01238 -1.35887 D22 -0.08062 -0.00896 0.00000 -0.04381 -0.01315 -0.09377 D23 3.09585 0.00018 0.00000 -0.01213 -0.00367 3.09219 D24 -2.75809 -0.01877 0.00000 -0.10388 -0.03114 -2.78923 D25 0.41838 -0.00962 0.00000 -0.07219 -0.02165 0.39673 D26 0.09992 0.01172 0.00000 0.05048 0.01512 0.11504 D27 2.62981 0.01821 0.00000 0.06863 0.02052 2.65033 D28 -3.07675 0.00249 0.00000 0.01874 0.00563 -3.07111 D29 -0.54685 0.00898 0.00000 0.03689 0.01103 -0.53582 D30 1.88036 -0.00844 0.00000 0.01777 0.00574 1.88610 D31 -1.19735 0.00272 0.00000 0.07748 0.02368 -1.17367 D32 -0.01566 0.00693 0.00000 0.01274 0.00384 -0.01181 D33 -2.09779 0.00832 0.00000 0.01518 0.00465 -2.09314 D34 2.07464 0.01304 0.00000 0.03695 0.01112 2.08576 D35 3.13268 -0.00077 0.00000 -0.00380 -0.00125 3.13142 D36 1.05054 0.00062 0.00000 -0.00136 -0.00045 1.05009 D37 -1.06021 0.00533 0.00000 0.02041 0.00603 -1.05419 D38 -3.10625 -0.01647 0.00000 -0.14155 -0.04261 3.13433 D39 1.09481 -0.01508 0.00000 -0.13911 -0.04180 1.05300 D40 -1.01595 -0.01037 0.00000 -0.11734 -0.03533 -1.05128 D41 -1.80641 0.02506 0.00000 0.04909 0.01470 -1.79171 D42 1.30012 0.01583 0.00000 0.01735 0.00521 1.30532 Item Value Threshold Converged? Maximum Force 0.069123 0.000450 NO RMS Force 0.019185 0.000300 NO Maximum Displacement 0.063154 0.001800 NO RMS Displacement 0.016173 0.001200 NO Predicted change in Energy=-2.151222D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762136 2.805615 0.154674 2 6 0 1.127731 1.470729 0.295145 3 6 0 0.995075 0.437001 -0.613505 4 6 0 -0.944823 -0.329097 1.047047 5 6 0 -0.443178 0.777976 1.725463 6 6 0 -0.983378 2.108211 1.745516 7 1 0 0.483129 3.856520 0.039503 8 1 0 1.500467 1.198333 1.268932 9 1 0 0.476883 0.624111 2.265837 10 1 0 -1.944606 2.277511 1.265364 11 1 0 -0.812603 2.740824 2.612501 12 1 0 1.407966 3.387030 -0.535569 13 1 0 0.964186 -0.374801 -1.342398 14 1 0 1.610297 0.549735 -1.529465 15 1 0 -1.894138 -0.239029 0.525219 16 1 0 -0.686116 -1.347188 1.320156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391155 0.000000 3 C 2.500939 1.382692 0.000000 4 C 3.679193 2.846087 2.665998 0.000000 5 C 2.833987 2.234607 2.766877 1.391944 0.000000 6 C 2.462514 2.639458 3.503170 2.535708 1.435877 7 H 1.093394 2.484525 3.518753 4.535812 3.630143 8 H 2.090469 1.077679 2.092515 2.891665 2.040313 9 H 3.049154 2.241426 2.931577 2.101262 1.078049 10 H 2.973043 3.321367 3.944535 2.800292 2.171309 11 H 2.919746 3.278440 4.356881 3.448557 2.185425 12 H 1.109763 2.107327 2.979804 4.674387 3.917418 13 H 3.520951 2.472707 1.091449 3.058734 3.566699 14 H 2.940187 2.100072 1.109140 3.733551 3.855309 15 H 4.057457 3.479641 3.178248 1.087021 2.140133 16 H 4.549897 3.504475 3.122303 1.085370 2.177066 6 7 8 9 10 6 C 0.000000 7 H 2.849159 0.000000 8 H 2.687843 3.100392 0.000000 9 H 2.146077 3.924929 1.539895 0.000000 10 H 1.087735 3.144822 3.610148 3.098110 0.000000 11 H 1.086751 3.089339 3.087839 2.502683 1.819580 12 H 3.543622 1.185940 2.838164 4.043330 3.964106 13 H 4.415152 4.477181 3.095383 3.775534 4.721891 14 H 4.458868 3.829752 2.874677 3.961626 4.840828 15 H 2.797882 4.760341 3.760647 3.065371 2.623611 16 H 3.494150 5.485051 3.356107 2.476469 3.837348 11 12 13 14 15 11 H 0.000000 12 H 3.906258 0.000000 13 H 5.339038 3.872892 0.000000 14 H 5.275149 3.013140 1.143337 0.000000 15 H 3.795522 5.017716 3.417082 4.138230 0.000000 16 H 4.289289 5.499247 3.279974 4.122156 1.821883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.489172 -1.000665 -0.162951 2 6 0 -1.044358 0.184252 0.414477 3 6 0 -1.010082 1.453765 -0.132332 4 6 0 1.611432 0.978776 -0.230291 5 6 0 1.161267 -0.174380 0.406177 6 6 0 0.929457 -1.463049 -0.183178 7 1 0 -1.847957 -1.929595 -0.614474 8 1 0 -0.606063 0.079962 1.393463 9 1 0 0.924886 -0.074622 1.453251 10 1 0 1.221493 -1.611443 -1.220416 11 1 0 1.028525 -2.355653 0.428761 12 1 0 -2.590756 -1.067955 -0.279396 13 1 0 -1.041463 2.473347 -0.520573 14 1 0 -2.007942 1.887496 -0.347607 15 1 0 1.907440 0.920330 -1.274598 16 1 0 2.060576 1.805935 0.310177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3460170 3.3526238 2.1135930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7885466556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.095785626 A.U. after 18 cycles Convg = 0.6915D-08 -V/T = 2.0014 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 0.048055434 0.057482667 -0.048220160 2 6 0.040996857 -0.024015652 0.032734932 3 6 0.066073686 0.011180160 -0.070875135 4 6 -0.021674993 0.032709529 0.022723491 5 6 -0.045454008 -0.013871636 0.024853770 6 6 -0.022647673 -0.045722209 -0.003615719 7 1 -0.026171018 0.001426923 0.095687228 8 1 -0.019347794 0.000795602 -0.006037040 9 1 -0.025942830 -0.006336831 0.017258469 10 1 0.010126629 -0.002110204 -0.000143243 11 1 0.014231990 0.000899863 -0.017354960 12 1 -0.000985103 -0.053198911 -0.082002214 13 1 -0.025252550 -0.062610462 0.074614835 14 1 -0.014876672 0.090060006 -0.027953365 15 1 0.011129461 0.001365490 -0.002083185 16 1 0.011738583 0.011945666 -0.009587702 ------------------------------------------------------------------- Cartesian Forces: Max 0.095687228 RMS 0.038052666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065912123 RMS 0.018053687 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01427 -0.00329 0.00709 0.01147 0.01646 Eigenvalues --- 0.02005 0.02736 0.02872 0.03255 0.03713 Eigenvalues --- 0.04171 0.04853 0.05650 0.05978 0.07058 Eigenvalues --- 0.07419 0.08038 0.08653 0.10375 0.12754 Eigenvalues --- 0.13069 0.14673 0.15451 0.15954 0.16108 Eigenvalues --- 0.16598 0.17663 0.31903 0.34341 0.34387 Eigenvalues --- 0.34432 0.34436 0.34440 0.34441 0.34534 Eigenvalues --- 0.34562 0.34699 0.36695 0.37893 0.42747 Eigenvalues --- 0.44331 0.549881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 R16 D9 D2 D1 1 0.29447 -0.28909 0.28779 0.28734 0.28143 R6 D38 D17 D40 D19 1 0.27436 0.24054 0.23450 0.21848 0.21535 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00703 -0.00703 -0.00338 -0.01427 2 R2 0.00188 0.00188 0.02563 -0.00329 3 R3 0.00080 0.00080 0.00190 0.00709 4 R4 -0.01139 -0.01139 -0.00083 0.01147 5 R5 0.00106 0.00106 0.01176 0.01646 6 R6 0.27436 0.27436 0.01218 0.02005 7 R7 -0.00188 -0.00188 0.01304 0.02736 8 R8 -0.00310 -0.00310 0.01182 0.02872 9 R9 -0.03810 -0.03810 0.00780 0.03255 10 R10 -0.00120 -0.00120 -0.00045 0.03713 11 R11 -0.00167 -0.00167 0.01391 0.04171 12 R12 0.06268 0.06268 0.00425 0.04853 13 R13 0.00104 0.00104 0.00035 0.05650 14 R14 0.00208 0.00208 -0.00884 0.05978 15 R15 0.00275 0.00275 -0.00050 0.07058 16 R16 -0.28909 -0.28909 0.00843 0.07419 17 A1 -0.00007 -0.00007 0.00482 0.08038 18 A2 0.00454 0.00454 0.00271 0.08653 19 A3 -0.00519 -0.00519 0.01376 0.10375 20 A4 -0.00575 -0.00575 0.04004 0.12754 21 A5 -0.00651 -0.00651 0.00534 0.13069 22 A6 0.01185 0.01185 0.01294 0.14673 23 A7 0.01478 0.01478 -0.02073 0.15451 24 A8 -0.05698 -0.05698 -0.00031 0.15954 25 A9 0.00843 0.00843 -0.01376 0.16108 26 A10 0.02332 0.02332 -0.00638 0.16598 27 A11 -0.06517 -0.06517 0.02174 0.17663 28 A12 -0.03398 -0.03398 -0.00031 0.31903 29 A13 -0.12219 -0.12219 0.00273 0.34341 30 A14 0.02161 0.02161 0.01341 0.34387 31 A15 0.00113 0.00113 -0.00930 0.34432 32 A16 -0.00116 -0.00116 -0.00154 0.34436 33 A17 0.04102 0.04102 -0.00031 0.34440 34 A18 0.00395 0.00395 0.00161 0.34441 35 A19 0.01077 0.01077 -0.00016 0.34534 36 A20 0.00008 0.00008 0.00152 0.34562 37 A21 -0.01080 -0.01080 -0.00835 0.34699 38 A22 -0.00077 -0.00077 -0.01964 0.36695 39 A23 -0.05197 -0.05197 -0.00285 0.37893 40 A24 -0.00863 -0.00863 -0.00890 0.42747 41 A25 -0.00445 -0.00445 -0.00633 0.44331 42 A26 0.00496 0.00496 -0.03837 0.54988 43 A27 -0.00050 -0.00050 0.000001000.00000 44 A28 0.11323 0.11323 0.000001000.00000 45 A29 -0.01386 -0.01386 0.000001000.00000 46 A30 0.00385 0.00385 0.000001000.00000 47 D1 0.28143 0.28143 0.000001000.00000 48 D2 0.28734 0.28734 0.000001000.00000 49 D3 -0.08281 -0.08281 0.000001000.00000 50 D4 -0.07690 -0.07690 0.000001000.00000 51 D5 0.03439 0.03439 0.000001000.00000 52 D6 0.29447 0.29447 0.000001000.00000 53 D7 -0.08434 -0.08434 0.000001000.00000 54 D8 0.02771 0.02771 0.000001000.00000 55 D9 0.28779 0.28779 0.000001000.00000 56 D10 -0.09102 -0.09102 0.000001000.00000 57 D11 -0.04697 -0.04697 0.000001000.00000 58 D12 -0.08246 -0.08246 0.000001000.00000 59 D13 -0.06612 -0.06612 0.000001000.00000 60 D14 -0.09363 -0.09363 0.000001000.00000 61 D15 -0.12911 -0.12911 0.000001000.00000 62 D16 -0.11278 -0.11278 0.000001000.00000 63 D17 0.23450 0.23450 0.000001000.00000 64 D18 0.19902 0.19902 0.000001000.00000 65 D19 0.21535 0.21535 0.000001000.00000 66 D20 -0.02378 -0.02378 0.000001000.00000 67 D21 -0.02476 -0.02476 0.000001000.00000 68 D22 0.01496 0.01496 0.000001000.00000 69 D23 0.01398 0.01398 0.000001000.00000 70 D24 -0.10039 -0.10039 0.000001000.00000 71 D25 -0.10137 -0.10137 0.000001000.00000 72 D26 0.00889 0.00889 0.000001000.00000 73 D27 -0.10143 -0.10143 0.000001000.00000 74 D28 0.01011 0.01011 0.000001000.00000 75 D29 -0.10021 -0.10021 0.000001000.00000 76 D30 0.00808 0.00808 0.000001000.00000 77 D31 0.01399 0.01399 0.000001000.00000 78 D32 -0.06542 -0.06542 0.000001000.00000 79 D33 -0.10194 -0.10194 0.000001000.00000 80 D34 -0.08748 -0.08748 0.000001000.00000 81 D35 -0.06784 -0.06784 0.000001000.00000 82 D36 -0.10436 -0.10436 0.000001000.00000 83 D37 -0.08990 -0.08990 0.000001000.00000 84 D38 0.24054 0.24054 0.000001000.00000 85 D39 0.20402 0.20402 0.000001000.00000 86 D40 0.21848 0.21848 0.000001000.00000 87 D41 -0.03852 -0.03852 0.000001000.00000 88 D42 -0.03730 -0.03730 0.000001000.00000 RFO step: Lambda0=7.614402959D-04 Lambda=-4.86901892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.00480019 RMS(Int)= 0.45959024 Iteration 2 RMS(Cart)= 0.04049873 RMS(Int)= 0.45246362 Iteration 3 RMS(Cart)= 0.00291064 RMS(Int)= 0.42231185 Iteration 4 RMS(Cart)= 0.00086215 RMS(Int)= 0.39247529 Iteration 5 RMS(Cart)= 0.00085902 RMS(Int)= 0.36422315 Iteration 6 RMS(Cart)= 0.00080552 RMS(Int)= 0.34131822 Iteration 7 RMS(Cart)= 0.00047905 RMS(Int)= 0.33048626 Iteration 8 RMS(Cart)= 0.00020331 RMS(Int)= 0.32658670 Iteration 9 RMS(Cart)= 0.00015411 RMS(Int)= 0.32369539 Iteration 10 RMS(Cart)= 0.00013797 RMS(Int)= 0.32111440 Iteration 11 RMS(Cart)= 0.00013042 RMS(Int)= 0.31866907 Iteration 12 RMS(Cart)= 0.00012633 RMS(Int)= 0.31628787 Iteration 13 RMS(Cart)= 0.00012403 RMS(Int)= 0.31393064 Iteration 14 RMS(Cart)= 0.00012283 RMS(Int)= 0.31156694 Iteration 15 RMS(Cart)= 0.00012244 RMS(Int)= 0.30916512 Iteration 16 RMS(Cart)= 0.00012275 RMS(Int)= 0.30668020 Iteration 17 RMS(Cart)= 0.00012361 RMS(Int)= 0.30402781 Iteration 18 RMS(Cart)= 0.00012553 RMS(Int)= 0.30098059 Iteration 19 RMS(Cart)= 0.00012932 RMS(Int)= 0.29630398 Iteration 20 RMS(Cart)= 0.00013936 RMS(Int)= 0.17564273 New curvilinear step failed, DQL= 4.44D+00 SP=-2.55D-03. Iteration 1 RMS(Cart)= 0.00432651 RMS(Int)= 0.45972114 Iteration 2 RMS(Cart)= 0.03641140 RMS(Int)= 0.45439949 Iteration 3 RMS(Cart)= 0.00240506 RMS(Int)= 0.42427597 Iteration 4 RMS(Cart)= 0.00076496 RMS(Int)= 0.39439188 Iteration 5 RMS(Cart)= 0.00077019 RMS(Int)= 0.36601227 Iteration 6 RMS(Cart)= 0.00072897 RMS(Int)= 0.34274105 Iteration 7 RMS(Cart)= 0.00044511 RMS(Int)= 0.33140179 Iteration 8 RMS(Cart)= 0.00018647 RMS(Int)= 0.32739827 Iteration 9 RMS(Cart)= 0.00013926 RMS(Int)= 0.32448170 Iteration 10 RMS(Cart)= 0.00012422 RMS(Int)= 0.32188933 Iteration 11 RMS(Cart)= 0.00011725 RMS(Int)= 0.31943706 Iteration 12 RMS(Cart)= 0.00011347 RMS(Int)= 0.31705117 Iteration 13 RMS(Cart)= 0.00011133 RMS(Int)= 0.31469080 Iteration 14 RMS(Cart)= 0.00011020 RMS(Int)= 0.31232533 Iteration 15 RMS(Cart)= 0.00010980 RMS(Int)= 0.30992333 Iteration 16 RMS(Cart)= 0.00011002 RMS(Int)= 0.30744072 Iteration 17 RMS(Cart)= 0.00011089 RMS(Int)= 0.30479482 Iteration 18 RMS(Cart)= 0.00011279 RMS(Int)= 0.30176580 Iteration 19 RMS(Cart)= 0.00011560 RMS(Int)= 0.29723654 Iteration 20 RMS(Cart)= 0.00012447 RMS(Int)= 0.17363498 New curvilinear step failed, DQL= 4.44D+00 SP=-2.71D-03. Iteration 1 RMS(Cart)= 0.00384579 RMS(Int)= 0.45893583 Iteration 2 RMS(Cart)= 0.03234159 RMS(Int)= 0.45568951 Iteration 3 RMS(Cart)= 0.00194833 RMS(Int)= 0.42558575 Iteration 4 RMS(Cart)= 0.00067076 RMS(Int)= 0.39567490 Iteration 5 RMS(Cart)= 0.00068106 RMS(Int)= 0.36723152 Iteration 6 RMS(Cart)= 0.00064736 RMS(Int)= 0.34382274 Iteration 7 RMS(Cart)= 0.00040029 RMS(Int)= 0.33221927 Iteration 8 RMS(Cart)= 0.00016654 RMS(Int)= 0.32816985 Iteration 9 RMS(Cart)= 0.00012362 RMS(Int)= 0.32523854 Iteration 10 RMS(Cart)= 0.00011002 RMS(Int)= 0.32263789 Iteration 11 RMS(Cart)= 0.00010374 RMS(Int)= 0.32018029 Iteration 12 RMS(Cart)= 0.00010034 RMS(Int)= 0.31779062 Iteration 13 RMS(Cart)= 0.00009841 RMS(Int)= 0.31542751 Iteration 14 RMS(Cart)= 0.00009737 RMS(Int)= 0.31306019 Iteration 15 RMS(Cart)= 0.00009699 RMS(Int)= 0.31065733 Iteration 16 RMS(Cart)= 0.00009715 RMS(Int)= 0.30817535 Iteration 17 RMS(Cart)= 0.00009789 RMS(Int)= 0.30553305 Iteration 18 RMS(Cart)= 0.00009951 RMS(Int)= 0.30251695 Iteration 19 RMS(Cart)= 0.00010195 RMS(Int)= 0.29807046 Iteration 20 RMS(Cart)= 0.00010900 RMS(Int)= 0.17181945 New curvilinear step failed, DQL= 4.44D+00 SP=-2.78D-03. Iteration 1 RMS(Cart)= 0.00336506 RMS(Int)= 0.44894783 Iteration 2 RMS(Cart)= 0.02817665 RMS(Int)= 0.44820120 Iteration 3 RMS(Cart)= 0.00155402 RMS(Int)= 0.41811505 Iteration 4 RMS(Cart)= 0.00058331 RMS(Int)= 0.38843025 Iteration 5 RMS(Cart)= 0.00059486 RMS(Int)= 0.36085408 Iteration 6 RMS(Cart)= 0.00052450 RMS(Int)= 0.34001424 Iteration 7 RMS(Cart)= 0.00026841 RMS(Int)= 0.33166240 Iteration 8 RMS(Cart)= 0.00012941 RMS(Int)= 0.32807046 Iteration 9 RMS(Cart)= 0.00010317 RMS(Int)= 0.32525105 Iteration 10 RMS(Cart)= 0.00009367 RMS(Int)= 0.32269442 Iteration 11 RMS(Cart)= 0.00008904 RMS(Int)= 0.32025652 Iteration 12 RMS(Cart)= 0.00008647 RMS(Int)= 0.31787444 Iteration 13 RMS(Cart)= 0.00008502 RMS(Int)= 0.31551087 Iteration 14 RMS(Cart)= 0.00008426 RMS(Int)= 0.31313580 Iteration 15 RMS(Cart)= 0.00008404 RMS(Int)= 0.31071611 Iteration 16 RMS(Cart)= 0.00008428 RMS(Int)= 0.30820222 Iteration 17 RMS(Cart)= 0.00008503 RMS(Int)= 0.30549469 Iteration 18 RMS(Cart)= 0.00008640 RMS(Int)= 0.30230503 Iteration 19 RMS(Cart)= 0.00008929 RMS(Int)= 0.29656297 Iteration 20 RMS(Cart)= 0.00009904 RMS(Int)= 0.17632626 New curvilinear step failed, DQL= 4.44D+00 SP=-2.56D-03. Iteration 1 RMS(Cart)= 0.00288434 RMS(Int)= 0.03336292 Iteration 2 RMS(Cart)= 0.00004777 RMS(Int)= 0.03330158 Iteration 3 RMS(Cart)= 0.00004737 RMS(Int)= 0.03324075 Iteration 4 RMS(Cart)= 0.00004698 RMS(Int)= 0.03318044 Iteration 5 RMS(Cart)= 0.00004658 RMS(Int)= 0.03312063 Iteration 6 RMS(Cart)= 0.00004619 RMS(Int)= 0.03306133 Iteration 7 RMS(Cart)= 0.00004580 RMS(Int)= 0.03300256 Iteration 8 RMS(Cart)= 0.00004537 RMS(Int)= 0.47339095 Iteration 9 RMS(Cart)= 0.02466766 RMS(Int)= 0.46927090 Iteration 10 RMS(Cart)= 0.00114640 RMS(Int)= 0.46880747 Iteration 11 RMS(Cart)= 0.00013369 RMS(Int)= 0.46872958 Iteration 12 RMS(Cart)= 0.00002271 RMS(Int)= 0.46871642 Iteration 13 RMS(Cart)= 0.00000379 RMS(Int)= 0.46871420 Iteration 14 RMS(Cart)= 0.00000073 RMS(Int)= 0.46871383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 -0.01184 0.00000 -0.00785 -0.01571 2.61319 R2 2.06622 -0.00203 0.00000 -0.00970 -0.00582 2.06039 R3 2.09715 0.02256 0.00000 0.00968 0.00581 2.10296 R4 2.61291 -0.02954 0.00000 -0.02179 -0.02135 2.59156 R5 2.03652 -0.01235 0.00000 -0.00923 -0.00554 2.03098 R6 5.03801 0.03511 0.00000 0.08155 0.05362 5.09163 R7 2.06254 -0.00255 0.00000 -0.00920 -0.00552 2.05702 R8 2.09597 0.02399 0.00000 0.01202 0.00721 2.10318 R9 2.63039 -0.04010 0.00000 -0.00606 0.00240 2.63279 R10 2.05417 -0.00861 0.00000 -0.00626 -0.00376 2.05042 R11 2.05105 -0.01082 0.00000 -0.00703 -0.00422 2.04684 R12 2.71341 -0.03535 0.00000 -0.01372 0.00370 2.71712 R13 2.03722 -0.01259 0.00000 0.00162 0.00097 2.03819 R14 2.05552 -0.00921 0.00000 -0.00554 -0.00333 2.05219 R15 2.05366 -0.01109 0.00000 -0.00619 -0.00371 2.04995 R16 4.65348 0.04020 0.00000 0.12118 0.06804 4.72152 A1 3.13267 0.04301 0.00000 0.13445 -0.00942 3.12325 A2 1.99609 -0.02360 0.00000 0.00305 -0.01558 1.98050 A3 1.13673 0.06591 0.00000 0.12910 0.04249 1.17922 A4 2.24697 0.01044 0.00000 -0.03146 -0.01529 2.23168 A5 2.00940 -0.00640 0.00000 0.00913 0.00348 2.01287 A6 2.02419 -0.00470 0.00000 0.02006 0.01401 2.03820 A7 1.44580 0.00551 0.00000 0.01881 -0.00361 1.44218 A8 3.07300 0.02587 0.00000 0.03596 0.02836 3.10136 A9 1.99709 -0.02016 0.00000 -0.00828 0.00268 1.99977 A10 1.75345 -0.02738 0.00000 -0.04940 -0.02014 1.73330 A11 2.81518 0.01208 0.00000 -0.04500 -0.02551 2.78967 A12 1.09256 0.03989 0.00000 0.04010 0.02025 1.11282 A13 1.38247 0.01095 0.00000 0.00961 0.00840 1.39088 A14 1.88878 -0.02189 0.00000 -0.02534 -0.01407 1.87471 A15 1.82641 0.00260 0.00000 -0.02138 -0.01578 1.81063 A16 2.07465 -0.00318 0.00000 -0.00932 -0.00745 2.06721 A17 2.13827 -0.00009 0.00000 0.01400 0.00949 2.14775 A18 1.98961 0.00626 0.00000 0.01117 0.00689 1.99650 A19 2.22440 -0.00450 0.00000 -0.03333 -0.00911 2.21528 A20 2.02457 0.00099 0.00000 0.02540 0.00935 2.03393 A21 2.03343 0.00318 0.00000 0.00603 -0.00182 2.03161 A22 2.06064 -0.00662 0.00000 -0.01383 -0.00346 2.05719 A23 2.08439 0.00053 0.00000 0.01607 0.00818 2.09257 A24 1.98277 0.00802 0.00000 0.01278 0.00603 1.98880 A25 1.41952 -0.00689 0.00000 -0.03122 -0.01873 1.40079 A26 1.73085 -0.03540 0.00000 -0.10085 -0.00823 1.72263 A27 2.86758 0.03052 0.00000 0.02834 0.03370 2.90128 A28 1.55747 0.02434 0.00000 0.04416 0.01737 1.57484 A29 1.87250 -0.02196 0.00000 -0.02565 -0.01508 1.85741 A30 1.81227 -0.00657 0.00000 -0.04448 -0.02110 1.79118 D1 -1.43818 -0.00583 0.00000 0.08419 -3.05923 1.78578 D2 1.78523 0.00470 0.00000 0.11823 -3.10811 -1.32287 D3 -1.25684 -0.00130 0.00000 0.03860 0.05269 -1.20415 D4 1.96657 0.00923 0.00000 0.07263 0.00382 1.97039 D5 -1.86637 0.00593 0.00000 0.00101 -0.02430 -1.89067 D6 1.84524 0.01064 0.00000 0.01291 -0.02692 1.81832 D7 1.14410 0.00259 0.00000 -0.09429 -0.08486 1.05924 D8 1.19282 -0.00473 0.00000 -0.03373 0.02475 1.21756 D9 -1.37876 -0.00003 0.00000 -0.02183 0.02213 -1.35663 D10 -2.07990 -0.00808 0.00000 -0.12903 -0.03581 -2.11571 D11 -0.06133 -0.01151 0.00000 -0.02931 -0.01828 -0.07961 D12 1.98151 -0.01087 0.00000 -0.03535 -0.02323 1.95828 D13 -2.17400 -0.01332 0.00000 -0.04703 -0.03063 -2.20463 D14 3.04264 0.00258 0.00000 -0.00996 -0.00257 3.04007 D15 -1.19770 0.00322 0.00000 -0.01600 -0.00752 -1.20522 D16 0.92997 0.00076 0.00000 -0.02768 -0.01491 0.91505 D17 -2.82254 0.01656 0.00000 0.20798 0.12795 -2.69460 D18 -0.77970 0.01720 0.00000 0.20194 0.12299 -0.65671 D19 1.34797 0.01475 0.00000 0.19027 0.11560 1.46357 D20 1.73836 -0.02785 0.00000 -0.06295 -0.03485 1.70351 D21 -1.35887 -0.01873 0.00000 -0.00963 -0.00231 -1.36117 D22 -0.09377 -0.00869 0.00000 -0.03944 -0.02351 -0.11728 D23 3.09219 0.00043 0.00000 0.01387 0.00903 3.10122 D24 -2.78923 -0.01804 0.00000 -0.08351 -0.04914 -2.83837 D25 0.39673 -0.00892 0.00000 -0.03019 -0.01659 0.38014 D26 0.11504 0.01164 0.00000 0.06030 0.03630 0.15134 D27 2.65033 0.01769 0.00000 0.09083 0.05752 2.70785 D28 -3.07111 0.00244 0.00000 0.00717 0.00404 -3.06708 D29 -0.53582 0.00848 0.00000 0.03769 0.02525 -0.51056 D30 1.88610 -0.00810 0.00000 0.00148 0.03343 1.91954 D31 -1.17367 0.00243 0.00000 0.03552 -0.01545 -1.18911 D32 -0.01181 0.00592 0.00000 -0.01432 -0.00883 -0.02064 D33 -2.09314 0.00793 0.00000 -0.01101 -0.00868 -2.10182 D34 2.08576 0.01238 0.00000 0.00891 0.00153 2.08730 D35 3.13142 -0.00202 0.00000 -0.03982 -0.01295 3.11848 D36 1.05009 -0.00001 0.00000 -0.03651 -0.01280 1.03730 D37 -1.05419 0.00443 0.00000 -0.01659 -0.00258 -1.05677 D38 3.13433 -0.01643 0.00000 -0.13880 -0.08245 3.05188 D39 1.05300 -0.01442 0.00000 -0.13549 -0.08231 0.97070 D40 -1.05128 -0.00998 0.00000 -0.11557 -0.07209 -1.12337 D41 -1.79171 0.02432 0.00000 0.06735 0.04448 -1.74723 D42 1.30532 0.01512 0.00000 0.01422 0.01222 1.31754 Item Value Threshold Converged? Maximum Force 0.065912 0.000450 NO RMS Force 0.018054 0.000300 NO Maximum Displacement 0.097374 0.001800 NO RMS Displacement 0.027258 0.001200 NO Predicted change in Energy= 1.474176D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774092 2.802185 0.135202 2 6 0 1.129058 1.476283 0.303217 3 6 0 1.016967 0.453459 -0.603420 4 6 0 -0.956066 -0.335427 1.053218 5 6 0 -0.459804 0.758144 1.759523 6 6 0 -0.986207 2.096154 1.761693 7 1 0 0.477627 3.844325 0.013402 8 1 0 1.512019 1.222383 1.274795 9 1 0 0.453642 0.601221 2.311150 10 1 0 -1.941264 2.266703 1.273716 11 1 0 -0.801779 2.748356 2.608674 12 1 0 1.423880 3.347165 -0.585339 13 1 0 0.971195 -0.355955 -1.329813 14 1 0 1.596478 0.601263 -1.542032 15 1 0 -1.893443 -0.223020 0.518440 16 1 0 -0.697369 -1.359756 1.291995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382839 0.000000 3 C 2.474078 1.371394 0.000000 4 C 3.698757 2.862261 2.694373 0.000000 5 C 2.887736 2.271791 2.803067 1.393212 0.000000 6 C 2.498521 2.643055 3.507836 2.532871 1.437837 7 H 1.090313 2.473050 3.488456 4.539495 3.667727 8 H 2.083022 1.074750 2.089021 2.926997 2.082922 9 H 3.111540 2.292099 2.972185 2.108786 1.078565 10 H 2.992677 3.315647 3.944949 2.791114 2.169443 11 H 2.933314 3.265185 4.346485 3.457306 2.190650 12 H 1.112837 2.092044 2.922231 4.680864 3.968585 13 H 3.486971 2.459432 1.088529 3.064896 3.582314 14 H 2.886778 2.095014 1.112956 3.758748 3.892707 15 H 4.051479 3.474114 3.191658 1.085034 2.135015 16 H 4.563455 3.515201 3.133576 1.083138 2.181862 6 7 8 9 10 6 C 0.000000 7 H 2.873227 0.000000 8 H 2.691037 3.087986 0.000000 9 H 2.147067 3.974663 1.606249 0.000000 10 H 1.085975 3.150923 3.607737 3.096074 0.000000 11 H 1.084785 3.094101 3.075953 2.504953 1.820035 12 H 3.589165 1.225175 2.825343 4.107459 3.993454 13 H 4.404733 4.437363 3.093158 3.800086 4.705222 14 H 4.451917 3.766783 2.885730 4.019090 4.818480 15 H 2.783402 4.735012 3.776034 3.066266 2.602201 16 H 3.499623 5.486153 3.398402 2.491774 3.833904 11 12 13 14 15 11 H 0.000000 12 H 3.938762 0.000000 13 H 5.319009 3.804243 0.000000 14 H 5.252619 2.912907 1.162877 0.000000 15 H 3.793400 4.996917 3.411724 4.135763 0.000000 16 H 4.315221 5.493558 3.265822 4.139932 1.822402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.502015 -1.000634 -0.166848 2 6 0 -1.047270 0.166292 0.419441 3 6 0 -1.045154 1.430290 -0.112562 4 6 0 1.610730 0.995800 -0.243500 5 6 0 1.200465 -0.163343 0.411566 6 6 0 0.955699 -1.450119 -0.181454 7 1 0 -1.841650 -1.925908 -0.633001 8 1 0 -0.620611 0.052594 1.399300 9 1 0 0.979675 -0.070060 1.463161 10 1 0 1.235780 -1.591473 -1.221124 11 1 0 1.036183 -2.347798 0.422245 12 1 0 -2.607442 -1.032812 -0.290954 13 1 0 -1.077635 2.443435 -0.509268 14 1 0 -2.053051 1.825752 -0.370295 15 1 0 1.877516 0.929329 -1.293121 16 1 0 2.036510 1.847230 0.273188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895736 3.2747779 2.0962757 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3213731522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.123481579 A.U. after 17 cycles Convg = 0.8122D-08 -V/T = 2.0014 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 0.049897015 0.064689921 -0.058983794 2 6 0.043040407 -0.022790887 0.043093379 3 6 0.062898832 0.008696021 -0.082003725 4 6 -0.018762719 0.033080831 0.021101369 5 6 -0.042494862 -0.007448356 0.018012092 6 6 -0.021086967 -0.048811468 -0.002509021 7 1 -0.026130743 0.002238839 0.095724760 8 1 -0.022644710 -0.002147368 -0.000195905 9 1 -0.022583103 -0.005945340 0.014135283 10 1 0.008755539 -0.001634460 0.000044741 11 1 0.013660244 0.000385590 -0.015631946 12 1 -0.004637648 -0.055045758 -0.075972611 13 1 -0.021888096 -0.063871662 0.074889467 14 1 -0.018818772 0.087031560 -0.022215498 15 1 0.009514271 0.000543519 -0.001904477 16 1 0.011281311 0.011029017 -0.007584113 ------------------------------------------------------------------- Cartesian Forces: Max 0.095724760 RMS 0.038591752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063363560 RMS 0.016697473 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.02319 -0.00135 0.00105 0.00704 0.01455 Eigenvalues --- 0.01931 0.02439 0.03039 0.03155 0.03390 Eigenvalues --- 0.04395 0.04912 0.05713 0.06039 0.07003 Eigenvalues --- 0.07385 0.08096 0.08579 0.10388 0.12925 Eigenvalues --- 0.13733 0.14925 0.15751 0.15989 0.16183 Eigenvalues --- 0.16404 0.16820 0.31701 0.34341 0.34386 Eigenvalues --- 0.34430 0.34436 0.34440 0.34442 0.34534 Eigenvalues --- 0.34562 0.34700 0.36695 0.37839 0.42857 Eigenvalues --- 0.44340 0.538281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D9 D6 R6 D40 1 0.34334 -0.31850 -0.31786 -0.29571 -0.22382 D19 D38 D39 D18 D17 1 -0.22309 -0.20537 -0.20466 -0.20215 -0.19422 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00042 -0.03114 -0.00005 -0.02319 2 R2 0.00201 -0.00445 -0.02146 -0.00135 3 R3 0.00116 0.00724 0.03049 0.00105 4 R4 -0.00781 0.03144 0.00318 0.00704 5 R5 0.00071 0.00270 -0.01355 0.01455 6 R6 0.27394 -0.29571 0.00453 0.01931 7 R7 -0.00176 0.00533 0.03233 0.02439 8 R8 -0.00272 0.00304 -0.02166 0.03039 9 R9 -0.04259 0.09600 -0.00844 0.03155 10 R10 -0.00129 -0.00076 0.01044 0.03390 11 R11 -0.00180 0.00102 0.02299 0.04395 12 R12 0.05433 -0.10653 0.00874 0.04912 13 R13 0.00055 -0.00139 -0.00195 0.05713 14 R14 0.00194 0.00017 0.01173 0.06039 15 R15 0.00258 -0.00131 -0.00252 0.07003 16 R16 -0.28354 0.34334 0.00849 0.07385 17 A1 -0.02435 0.00601 0.00672 0.08096 18 A2 0.00886 0.04559 0.00868 0.08579 19 A3 0.01460 -0.05180 0.01821 0.10388 20 A4 -0.00470 0.00565 0.03102 0.12925 21 A5 -0.00419 0.02800 -0.01035 0.13733 22 A6 0.00878 -0.03368 -0.00117 0.14925 23 A7 0.01605 -0.03987 0.09256 0.15751 24 A8 -0.05593 0.07936 0.02016 0.15989 25 A9 0.00293 -0.03239 0.01365 0.16183 26 A10 0.02560 -0.02113 0.02430 0.16404 27 A11 -0.08531 0.14330 0.03342 0.16820 28 A12 -0.03211 0.07712 0.00265 0.31701 29 A13 -0.12086 0.16630 0.00564 0.34341 30 A14 0.01953 -0.01171 0.02276 0.34386 31 A15 0.00343 -0.02324 -0.01505 0.34430 32 A16 -0.00061 -0.04921 -0.00206 0.34436 33 A17 0.03757 -0.00164 -0.00029 0.34440 34 A18 0.00380 -0.00287 0.00215 0.34442 35 A19 0.00442 0.00571 0.00011 0.34534 36 A20 0.00304 0.06849 0.00203 0.34562 37 A21 -0.00736 -0.07335 -0.01580 0.34700 38 A22 -0.00366 0.04947 -0.04115 0.36695 39 A23 -0.04829 0.01357 -0.01178 0.37839 40 A24 -0.00768 0.00689 -0.00864 0.42857 41 A25 -0.00895 0.02253 -0.01151 0.44340 42 A26 -0.01444 -0.01654 -0.07026 0.53828 43 A27 0.00541 -0.07325 0.000001000.00000 44 A28 0.11729 -0.14577 0.000001000.00000 45 A29 -0.01517 -0.02003 0.000001000.00000 46 A30 0.00130 0.04256 0.000001000.00000 47 D1 -0.29953 0.00672 0.000001000.00000 48 D2 -0.29556 0.00835 0.000001000.00000 49 D3 -0.07483 0.10281 0.000001000.00000 50 D4 -0.07086 0.10444 0.000001000.00000 51 D5 0.03891 -0.05086 0.000001000.00000 52 D6 0.28815 -0.31786 0.000001000.00000 53 D7 -0.09948 0.11313 0.000001000.00000 54 D8 0.03468 -0.05150 0.000001000.00000 55 D9 0.28392 -0.31850 0.000001000.00000 56 D10 -0.10371 0.11249 0.000001000.00000 57 D11 -0.05156 0.06158 0.000001000.00000 58 D12 -0.08445 0.05365 0.000001000.00000 59 D13 -0.06894 0.03271 0.000001000.00000 60 D14 -0.09066 0.11403 0.000001000.00000 61 D15 -0.12356 0.10610 0.000001000.00000 62 D16 -0.10805 0.08516 0.000001000.00000 63 D17 0.22718 -0.19422 0.000001000.00000 64 D18 0.19429 -0.20215 0.000001000.00000 65 D19 0.20980 -0.22309 0.000001000.00000 66 D20 -0.02594 0.02146 0.000001000.00000 67 D21 -0.02717 0.01054 0.000001000.00000 68 D22 0.01375 -0.05289 0.000001000.00000 69 D23 0.01252 -0.06381 0.000001000.00000 70 D24 -0.10060 0.09842 0.000001000.00000 71 D25 -0.10183 0.08750 0.000001000.00000 72 D26 0.00938 -0.01685 0.000001000.00000 73 D27 -0.10207 0.11378 0.000001000.00000 74 D28 0.01101 -0.00051 0.000001000.00000 75 D29 -0.10045 0.13012 0.000001000.00000 76 D30 0.00326 0.02484 0.000001000.00000 77 D31 0.00723 0.02647 0.000001000.00000 78 D32 -0.06508 0.07374 0.000001000.00000 79 D33 -0.09852 0.07445 0.000001000.00000 80 D34 -0.08398 0.05529 0.000001000.00000 81 D35 -0.07393 0.07422 0.000001000.00000 82 D36 -0.10737 0.07493 0.000001000.00000 83 D37 -0.09282 0.05577 0.000001000.00000 84 D38 0.23526 -0.20537 0.000001000.00000 85 D39 0.20182 -0.20466 0.000001000.00000 86 D40 0.21637 -0.22382 0.000001000.00000 87 D41 -0.03822 0.07860 0.000001000.00000 88 D42 -0.03659 0.09495 0.000001000.00000 RFO step: Lambda0=1.114065282D-07 Lambda=-9.86069060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.00449862 RMS(Int)= 0.05884748 Iteration 2 RMS(Cart)= 0.00007236 RMS(Int)= 0.05875089 Iteration 3 RMS(Cart)= 0.00007178 RMS(Int)= 0.05865503 Iteration 4 RMS(Cart)= 0.00007120 RMS(Int)= 0.05855988 Iteration 5 RMS(Cart)= 0.00007063 RMS(Int)= 0.05846544 Iteration 6 RMS(Cart)= 0.00007007 RMS(Int)= 0.05837170 Iteration 7 RMS(Cart)= 0.00006952 RMS(Int)= 0.05827864 Iteration 8 RMS(Cart)= 0.00006897 RMS(Int)= 0.05818627 Iteration 9 RMS(Cart)= 0.00006844 RMS(Int)= 0.05809456 Iteration 10 RMS(Cart)= 0.00006791 RMS(Int)= 0.05800351 Iteration 11 RMS(Cart)= 0.00006738 RMS(Int)= 0.05791311 Iteration 12 RMS(Cart)= 0.00006687 RMS(Int)= 0.05782335 Iteration 13 RMS(Cart)= 0.00006636 RMS(Int)= 0.05773422 Iteration 14 RMS(Cart)= 0.00006586 RMS(Int)= 0.05764572 Iteration 15 RMS(Cart)= 0.00006537 RMS(Int)= 0.05755784 Iteration 16 RMS(Cart)= 0.00006488 RMS(Int)= 0.05747057 Iteration 17 RMS(Cart)= 0.00006440 RMS(Int)= 0.05738389 Iteration 18 RMS(Cart)= 0.00006392 RMS(Int)= 0.05729782 Iteration 19 RMS(Cart)= 0.00006345 RMS(Int)= 0.05721232 Iteration 20 RMS(Cart)= 0.00006299 RMS(Int)= 0.05712741 Iteration 21 RMS(Cart)= 0.00006254 RMS(Int)= 0.05704306 Iteration 22 RMS(Cart)= 0.00006209 RMS(Int)= 0.05695928 Iteration 23 RMS(Cart)= 0.00006164 RMS(Int)= 0.05687605 Iteration 24 RMS(Cart)= 0.00006120 RMS(Int)= 0.05679338 Iteration 25 RMS(Cart)= 0.00006077 RMS(Int)= 0.05671124 Iteration 26 RMS(Cart)= 0.00006034 RMS(Int)= 0.05662965 Iteration 27 RMS(Cart)= 0.00005992 RMS(Int)= 0.05654858 Iteration 28 RMS(Cart)= 0.00005951 RMS(Int)= 0.05646803 Iteration 29 RMS(Cart)= 0.00005909 RMS(Int)= 0.05638800 Iteration 30 RMS(Cart)= 0.00005869 RMS(Int)= 0.05630848 Iteration 31 RMS(Cart)= 0.00005829 RMS(Int)= 0.05622947 Iteration 32 RMS(Cart)= 0.00005789 RMS(Int)= 0.05615095 Iteration 33 RMS(Cart)= 0.00005750 RMS(Int)= 0.05607292 Iteration 34 RMS(Cart)= 0.00005712 RMS(Int)= 0.05599538 Iteration 35 RMS(Cart)= 0.00005673 RMS(Int)= 0.05591832 Iteration 36 RMS(Cart)= 0.00005636 RMS(Int)= 0.05584174 Iteration 37 RMS(Cart)= 0.00005599 RMS(Int)= 0.05576562 Iteration 38 RMS(Cart)= 0.00005562 RMS(Int)= 0.05568997 Iteration 39 RMS(Cart)= 0.00005526 RMS(Int)= 0.05561477 Iteration 40 RMS(Cart)= 0.00005490 RMS(Int)= 0.05554003 Iteration 41 RMS(Cart)= 0.00005454 RMS(Int)= 0.05546573 Iteration 42 RMS(Cart)= 0.00005419 RMS(Int)= 0.05539188 Iteration 43 RMS(Cart)= 0.00005385 RMS(Int)= 0.05531846 Iteration 44 RMS(Cart)= 0.00005350 RMS(Int)= 0.05524548 Iteration 45 RMS(Cart)= 0.00005317 RMS(Int)= 0.05517292 Iteration 46 RMS(Cart)= 0.00005283 RMS(Int)= 0.05510078 Iteration 47 RMS(Cart)= 0.00005250 RMS(Int)= 0.05502907 Iteration 48 RMS(Cart)= 0.00005218 RMS(Int)= 0.05495776 Iteration 49 RMS(Cart)= 0.00005185 RMS(Int)= 0.05488686 Iteration 50 RMS(Cart)= 0.00005154 RMS(Int)= 0.05481637 Iteration 51 RMS(Cart)= 0.00005122 RMS(Int)= 0.05474628 Iteration 52 RMS(Cart)= 0.00005091 RMS(Int)= 0.05467658 Iteration 53 RMS(Cart)= 0.00005060 RMS(Int)= 0.05460727 Iteration 54 RMS(Cart)= 0.00005030 RMS(Int)= 0.05453835 Iteration 55 RMS(Cart)= 0.00005000 RMS(Int)= 0.05446981 Iteration 56 RMS(Cart)= 0.00004970 RMS(Int)= 0.05440165 Iteration 57 RMS(Cart)= 0.00004940 RMS(Int)= 0.05433386 Iteration 58 RMS(Cart)= 0.00004911 RMS(Int)= 0.05426644 Iteration 59 RMS(Cart)= 0.00004883 RMS(Int)= 0.05419939 Iteration 60 RMS(Cart)= 0.00004854 RMS(Int)= 0.05413270 Iteration 61 RMS(Cart)= 0.00004826 RMS(Int)= 0.05406636 Iteration 62 RMS(Cart)= 0.00004798 RMS(Int)= 0.05400038 Iteration 63 RMS(Cart)= 0.00004770 RMS(Int)= 0.05393476 Iteration 64 RMS(Cart)= 0.00004743 RMS(Int)= 0.05386948 Iteration 65 RMS(Cart)= 0.00004716 RMS(Int)= 0.05380454 Iteration 66 RMS(Cart)= 0.00004690 RMS(Int)= 0.05373994 Iteration 67 RMS(Cart)= 0.00004663 RMS(Int)= 0.05367568 Iteration 68 RMS(Cart)= 0.00004637 RMS(Int)= 0.05361175 Iteration 69 RMS(Cart)= 0.00004611 RMS(Int)= 0.05354815 Iteration 70 RMS(Cart)= 0.00004586 RMS(Int)= 0.05348487 Iteration 71 RMS(Cart)= 0.00004561 RMS(Int)= 0.05342192 Iteration 72 RMS(Cart)= 0.00004536 RMS(Int)= 0.05335929 Iteration 73 RMS(Cart)= 0.00004511 RMS(Int)= 0.05329697 Iteration 74 RMS(Cart)= 0.00004486 RMS(Int)= 0.05323497 Iteration 75 RMS(Cart)= 0.00004462 RMS(Int)= 0.05317327 Iteration 76 RMS(Cart)= 0.00004438 RMS(Int)= 0.05311188 Iteration 77 RMS(Cart)= 0.00004414 RMS(Int)= 0.05305080 Iteration 78 RMS(Cart)= 0.00004391 RMS(Int)= 0.05299002 Iteration 79 RMS(Cart)= 0.00004368 RMS(Int)= 0.05292953 Iteration 80 RMS(Cart)= 0.00004345 RMS(Int)= 0.05286934 Iteration 81 RMS(Cart)= 0.00004322 RMS(Int)= 0.05280944 Iteration 82 RMS(Cart)= 0.00004299 RMS(Int)= 0.05274983 Iteration 83 RMS(Cart)= 0.00004277 RMS(Int)= 0.05269050 Iteration 84 RMS(Cart)= 0.00004255 RMS(Int)= 0.05263146 Iteration 85 RMS(Cart)= 0.00004233 RMS(Int)= 0.05257270 Iteration 86 RMS(Cart)= 0.00004211 RMS(Int)= 0.05251421 Iteration 87 RMS(Cart)= 0.00004190 RMS(Int)= 0.05245600 Iteration 88 RMS(Cart)= 0.00004168 RMS(Int)= 0.05239807 Iteration 89 RMS(Cart)= 0.00004147 RMS(Int)= 0.05234040 Iteration 90 RMS(Cart)= 0.00004127 RMS(Int)= 0.05228300 Iteration 91 RMS(Cart)= 0.00004106 RMS(Int)= 0.05222587 Iteration 92 RMS(Cart)= 0.00004086 RMS(Int)= 0.05216899 Iteration 93 RMS(Cart)= 0.00004065 RMS(Int)= 0.05211238 Iteration 94 RMS(Cart)= 0.00004045 RMS(Int)= 0.05205603 Iteration 95 RMS(Cart)= 0.00004025 RMS(Int)= 0.05199993 Iteration 96 RMS(Cart)= 0.00004006 RMS(Int)= 0.05194408 Iteration 97 RMS(Cart)= 0.00003986 RMS(Int)= 0.05188848 Iteration 98 RMS(Cart)= 0.00003967 RMS(Int)= 0.05183313 Iteration 99 RMS(Cart)= 0.00003948 RMS(Int)= 0.05177802 Iteration100 RMS(Cart)= 0.00003929 RMS(Int)= 0.05172316 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00404936 RMS(Int)= 0.05279824 Iteration 2 RMS(Cart)= 0.00014953 RMS(Int)= 0.05259152 Iteration 3 RMS(Cart)= 0.00014782 RMS(Int)= 0.05238686 Iteration 4 RMS(Cart)= 0.00014615 RMS(Int)= 0.05218422 Iteration 5 RMS(Cart)= 0.00014451 RMS(Int)= 0.05198355 Iteration 6 RMS(Cart)= 0.00014290 RMS(Int)= 0.05178482 Iteration 7 RMS(Cart)= 0.00014133 RMS(Int)= 0.05158798 Iteration 8 RMS(Cart)= 0.00013979 RMS(Int)= 0.05139301 Iteration 9 RMS(Cart)= 0.00013829 RMS(Int)= 0.05119986 Iteration 10 RMS(Cart)= 0.00013633 RMS(Int)= 0.05100926 Iteration 11 RMS(Cart)= 0.00013419 RMS(Int)= 0.05082152 Iteration 12 RMS(Cart)= 0.00013210 RMS(Int)= 0.05063657 Iteration 13 RMS(Cart)= 0.00013006 RMS(Int)= 0.05045435 Iteration 14 RMS(Cart)= 0.00012807 RMS(Int)= 0.05027481 Iteration 15 RMS(Cart)= 0.00012612 RMS(Int)= 0.05009789 Iteration 16 RMS(Cart)= 0.00012421 RMS(Int)= 0.04992353 Iteration 17 RMS(Cart)= 0.00012234 RMS(Int)= 0.04975167 Iteration 18 RMS(Cart)= 0.00012052 RMS(Int)= 0.04958227 Iteration 19 RMS(Cart)= 0.00011874 RMS(Int)= 0.04941526 Iteration 20 RMS(Cart)= 0.00011700 RMS(Int)= 0.04925061 Iteration 21 RMS(Cart)= 0.00011529 RMS(Int)= 0.04908827 Iteration 22 RMS(Cart)= 0.00011362 RMS(Int)= 0.04892817 Iteration 23 RMS(Cart)= 0.00011198 RMS(Int)= 0.04877029 Iteration 24 RMS(Cart)= 0.00011038 RMS(Int)= 0.04861458 Iteration 25 RMS(Cart)= 0.00010882 RMS(Int)= 0.04846098 Iteration 26 RMS(Cart)= 0.00010728 RMS(Int)= 0.04830947 Iteration 27 RMS(Cart)= 0.00010578 RMS(Int)= 0.04816000 Iteration 28 RMS(Cart)= 0.00010431 RMS(Int)= 0.04801252 Iteration 29 RMS(Cart)= 0.00010287 RMS(Int)= 0.04786700 Iteration 30 RMS(Cart)= 0.00010145 RMS(Int)= 0.04772341 Iteration 31 RMS(Cart)= 0.00010007 RMS(Int)= 0.04758170 Iteration 32 RMS(Cart)= 0.00009871 RMS(Int)= 0.04744184 Iteration 33 RMS(Cart)= 0.00009738 RMS(Int)= 0.04730380 Iteration 34 RMS(Cart)= 0.00009608 RMS(Int)= 0.04716753 Iteration 35 RMS(Cart)= 0.00009480 RMS(Int)= 0.04703301 Iteration 36 RMS(Cart)= 0.00009354 RMS(Int)= 0.04690021 Iteration 37 RMS(Cart)= 0.00009231 RMS(Int)= 0.04676909 Iteration 38 RMS(Cart)= 0.00009111 RMS(Int)= 0.04663962 Iteration 39 RMS(Cart)= 0.00008992 RMS(Int)= 0.04651178 Iteration 40 RMS(Cart)= 0.00008876 RMS(Int)= 0.04638552 Iteration 41 RMS(Cart)= 0.00008762 RMS(Int)= 0.04626083 Iteration 42 RMS(Cart)= 0.00008650 RMS(Int)= 0.04613768 Iteration 43 RMS(Cart)= 0.00008540 RMS(Int)= 0.04601604 Iteration 44 RMS(Cart)= 0.00008432 RMS(Int)= 0.04589588 Iteration 45 RMS(Cart)= 0.00008327 RMS(Int)= 0.04577717 Iteration 46 RMS(Cart)= 0.00008223 RMS(Int)= 0.04565990 Iteration 47 RMS(Cart)= 0.00008120 RMS(Int)= 0.04554403 Iteration 48 RMS(Cart)= 0.00008020 RMS(Int)= 0.04542955 Iteration 49 RMS(Cart)= 0.00007922 RMS(Int)= 0.04531642 Iteration 50 RMS(Cart)= 0.00007825 RMS(Int)= 0.04520463 Iteration 51 RMS(Cart)= 0.00007730 RMS(Int)= 0.04509416 Iteration 52 RMS(Cart)= 0.00007636 RMS(Int)= 0.04498497 Iteration 53 RMS(Cart)= 0.00007544 RMS(Int)= 0.04487706 Iteration 54 RMS(Cart)= 0.00007454 RMS(Int)= 0.04477039 Iteration 55 RMS(Cart)= 0.00007365 RMS(Int)= 0.04466496 Iteration 56 RMS(Cart)= 0.00007302 RMS(Int)= 0.04456044 Iteration 57 RMS(Cart)= 0.00007240 RMS(Int)= 0.04445681 Iteration 58 RMS(Cart)= 0.00007179 RMS(Int)= 0.04435406 Iteration 59 RMS(Cart)= 0.00007119 RMS(Int)= 0.04425217 Iteration 60 RMS(Cart)= 0.00007060 RMS(Int)= 0.04415114 Iteration 61 RMS(Cart)= 0.00007001 RMS(Int)= 0.04405096 Iteration 62 RMS(Cart)= 0.00006943 RMS(Int)= 0.04395161 Iteration 63 RMS(Cart)= 0.00006886 RMS(Int)= 0.04385309 Iteration 64 RMS(Cart)= 0.00006829 RMS(Int)= 0.04375538 Iteration 65 RMS(Cart)= 0.00000812 RMS(Int)= 0.04374374 Iteration 66 RMS(Cart)= 0.00000809 RMS(Int)= 0.04373216 Iteration 67 RMS(Cart)= 0.00000805 RMS(Int)= 0.04372062 Iteration 68 RMS(Cart)= 0.00000802 RMS(Int)= 0.04370913 Iteration 69 RMS(Cart)= 0.00000798 RMS(Int)= 0.04369769 Iteration 70 RMS(Cart)= 0.00000795 RMS(Int)= 0.04368631 Iteration 71 RMS(Cart)= 0.00000791 RMS(Int)= 0.04367497 Iteration 72 RMS(Cart)= 0.00000788 RMS(Int)= 0.04366368 Iteration 73 RMS(Cart)= 0.00000785 RMS(Int)= 0.04365244 Iteration 74 RMS(Cart)= 0.00000781 RMS(Int)= 0.04364125 Iteration 75 RMS(Cart)= 0.00000778 RMS(Int)= 0.04363011 Iteration 76 RMS(Cart)= 0.00000774 RMS(Int)= 0.04361901 Iteration 77 RMS(Cart)= 0.00000771 RMS(Int)= 0.04360797 Iteration 78 RMS(Cart)= 0.00000768 RMS(Int)= 0.04359697 Iteration 79 RMS(Cart)= 0.00000764 RMS(Int)= 0.04358602 Iteration 80 RMS(Cart)= 0.00000761 RMS(Int)= 0.04357512 Iteration 81 RMS(Cart)= 0.00000758 RMS(Int)= 0.04356426 Iteration 82 RMS(Cart)= 0.00000755 RMS(Int)= 0.04355345 Iteration 83 RMS(Cart)= 0.00000751 RMS(Int)= 0.04354269 Iteration 84 RMS(Cart)= 0.00000748 RMS(Int)= 0.04353197 Iteration 85 RMS(Cart)= 0.00000745 RMS(Int)= 0.04352131 Iteration 86 RMS(Cart)= 0.00000742 RMS(Int)= 0.04351068 Iteration 87 RMS(Cart)= 0.00000738 RMS(Int)= 0.04350010 Iteration 88 RMS(Cart)= 0.00000735 RMS(Int)= 0.04348957 Iteration 89 RMS(Cart)= 0.00000732 RMS(Int)= 0.04347908 Iteration 90 RMS(Cart)= 0.00000729 RMS(Int)= 0.04346864 Iteration 91 RMS(Cart)= 0.00000726 RMS(Int)= 0.04345825 Iteration 92 RMS(Cart)= 0.00000723 RMS(Int)= 0.04344789 Iteration 93 RMS(Cart)= 0.00000720 RMS(Int)= 0.04343759 Iteration 94 RMS(Cart)= 0.00000717 RMS(Int)= 0.04342732 Iteration 95 RMS(Cart)= 0.00000714 RMS(Int)= 0.04341710 Iteration 96 RMS(Cart)= 0.00000710 RMS(Int)= 0.04340693 Iteration 97 RMS(Cart)= 0.00000707 RMS(Int)= 0.04339679 Iteration 98 RMS(Cart)= 0.00000704 RMS(Int)= 0.04338671 Iteration 99 RMS(Cart)= 0.00000701 RMS(Int)= 0.04337666 Iteration100 RMS(Cart)= 0.00000698 RMS(Int)= 0.04336666 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00360371 RMS(Int)= 0.04676839 Iteration 2 RMS(Cart)= 0.00008338 RMS(Int)= 0.04664996 Iteration 3 RMS(Cart)= 0.00008236 RMS(Int)= 0.04653293 Iteration 4 RMS(Cart)= 0.00008135 RMS(Int)= 0.04641726 Iteration 5 RMS(Cart)= 0.00008037 RMS(Int)= 0.04630295 Iteration 6 RMS(Cart)= 0.00007940 RMS(Int)= 0.04618995 Iteration 7 RMS(Cart)= 0.00007845 RMS(Int)= 0.04607827 Iteration 8 RMS(Cart)= 0.00007751 RMS(Int)= 0.04596786 Iteration 9 RMS(Cart)= 0.00007659 RMS(Int)= 0.04585871 Iteration 10 RMS(Cart)= 0.00007569 RMS(Int)= 0.04575081 Iteration 11 RMS(Cart)= 0.00007480 RMS(Int)= 0.04564413 Iteration 12 RMS(Cart)= 0.00007393 RMS(Int)= 0.04553865 Iteration 13 RMS(Cart)= 0.00007307 RMS(Int)= 0.04543435 Iteration 14 RMS(Cart)= 0.00007222 RMS(Int)= 0.04533121 Iteration 15 RMS(Cart)= 0.00007139 RMS(Int)= 0.04522922 Iteration 16 RMS(Cart)= 0.00007057 RMS(Int)= 0.04512836 Iteration 17 RMS(Cart)= 0.00007003 RMS(Int)= 0.04502828 Iteration 18 RMS(Cart)= 0.00006949 RMS(Int)= 0.04492897 Iteration 19 RMS(Cart)= 0.00006896 RMS(Int)= 0.04483042 Iteration 20 RMS(Cart)= 0.00006843 RMS(Int)= 0.04473262 Iteration 21 RMS(Cart)= 0.00006791 RMS(Int)= 0.04463557 Iteration 22 RMS(Cart)= 0.00006740 RMS(Int)= 0.04453926 Iteration 23 RMS(Cart)= 0.00006689 RMS(Int)= 0.04444368 Iteration 24 RMS(Cart)= 0.00006639 RMS(Int)= 0.04434882 Iteration 25 RMS(Cart)= 0.00006589 RMS(Int)= 0.04425467 Iteration 26 RMS(Cart)= 0.00006540 RMS(Int)= 0.04416123 Iteration 27 RMS(Cart)= 0.00006491 RMS(Int)= 0.04406849 Iteration 28 RMS(Cart)= 0.00006443 RMS(Int)= 0.04397645 Iteration 29 RMS(Cart)= 0.00006395 RMS(Int)= 0.04388508 Iteration 30 RMS(Cart)= 0.00006348 RMS(Int)= 0.04379439 Iteration 31 RMS(Cart)= 0.00006301 RMS(Int)= 0.04370437 Iteration 32 RMS(Cart)= 0.00006255 RMS(Int)= 0.04361502 Iteration 33 RMS(Cart)= 0.00006209 RMS(Int)= 0.04352632 Iteration 34 RMS(Cart)= 0.00006164 RMS(Int)= 0.04343827 Iteration 35 RMS(Cart)= 0.00006119 RMS(Int)= 0.04335086 Iteration 36 RMS(Cart)= 0.00006075 RMS(Int)= 0.04326409 Iteration 37 RMS(Cart)= 0.00006031 RMS(Int)= 0.04317795 Iteration 38 RMS(Cart)= 0.00005988 RMS(Int)= 0.04309243 Iteration 39 RMS(Cart)= 0.00005945 RMS(Int)= 0.04300752 Iteration 40 RMS(Cart)= 0.00005903 RMS(Int)= 0.04292323 Iteration 41 RMS(Cart)= 0.00005861 RMS(Int)= 0.04283953 Iteration 42 RMS(Cart)= 0.00005819 RMS(Int)= 0.04275644 Iteration 43 RMS(Cart)= 0.00005778 RMS(Int)= 0.04267394 Iteration 44 RMS(Cart)= 0.00005737 RMS(Int)= 0.04259202 Iteration 45 RMS(Cart)= 0.00005697 RMS(Int)= 0.04251068 Iteration 46 RMS(Cart)= 0.00005657 RMS(Int)= 0.04242991 Iteration 47 RMS(Cart)= 0.00005617 RMS(Int)= 0.04234972 Iteration 48 RMS(Cart)= 0.00005578 RMS(Int)= 0.04227008 Iteration 49 RMS(Cart)= 0.00005539 RMS(Int)= 0.04219100 Iteration 50 RMS(Cart)= 0.00005501 RMS(Int)= 0.04211247 Iteration 51 RMS(Cart)= 0.00005463 RMS(Int)= 0.04203449 Iteration 52 RMS(Cart)= 0.00005425 RMS(Int)= 0.04195704 Iteration 53 RMS(Cart)= 0.00005388 RMS(Int)= 0.04188013 Iteration 54 RMS(Cart)= 0.00005351 RMS(Int)= 0.04180375 Iteration 55 RMS(Cart)= 0.00005315 RMS(Int)= 0.04172789 Iteration 56 RMS(Cart)= 0.00005279 RMS(Int)= 0.04165255 Iteration 57 RMS(Cart)= 0.00005243 RMS(Int)= 0.04157772 Iteration 58 RMS(Cart)= 0.00005207 RMS(Int)= 0.04150341 Iteration 59 RMS(Cart)= 0.00005172 RMS(Int)= 0.04142959 Iteration 60 RMS(Cart)= 0.00005138 RMS(Int)= 0.04135628 Iteration 61 RMS(Cart)= 0.00005103 RMS(Int)= 0.04128345 Iteration 62 RMS(Cart)= 0.00005069 RMS(Int)= 0.04121112 Iteration 63 RMS(Cart)= 0.00005036 RMS(Int)= 0.04113927 Iteration 64 RMS(Cart)= 0.00005002 RMS(Int)= 0.04106790 Iteration 65 RMS(Cart)= 0.00004969 RMS(Int)= 0.04099701 Iteration 66 RMS(Cart)= 0.00004936 RMS(Int)= 0.04092658 Iteration 67 RMS(Cart)= 0.00004904 RMS(Int)= 0.04085663 Iteration 68 RMS(Cart)= 0.00004872 RMS(Int)= 0.04078713 Iteration 69 RMS(Cart)= 0.00004840 RMS(Int)= 0.04071809 Iteration 70 RMS(Cart)= 0.00004808 RMS(Int)= 0.04064950 Iteration 71 RMS(Cart)= 0.00004777 RMS(Int)= 0.04058136 Iteration 72 RMS(Cart)= 0.00004746 RMS(Int)= 0.04051366 Iteration 73 RMS(Cart)= 0.00004715 RMS(Int)= 0.04044641 Iteration 74 RMS(Cart)= 0.00004685 RMS(Int)= 0.04037959 Iteration 75 RMS(Cart)= 0.00004655 RMS(Int)= 0.04031320 Iteration 76 RMS(Cart)= 0.00004625 RMS(Int)= 0.04024724 Iteration 77 RMS(Cart)= 0.00004596 RMS(Int)= 0.04018170 Iteration 78 RMS(Cart)= 0.00004566 RMS(Int)= 0.04011659 Iteration 79 RMS(Cart)= 0.00004537 RMS(Int)= 0.04005188 Iteration 80 RMS(Cart)= 0.00004509 RMS(Int)= 0.03998760 Iteration 81 RMS(Cart)= 0.00004480 RMS(Int)= 0.03992371 Iteration 82 RMS(Cart)= 0.00004452 RMS(Int)= 0.03986024 Iteration 83 RMS(Cart)= 0.00004424 RMS(Int)= 0.03979716 Iteration 84 RMS(Cart)= 0.00004396 RMS(Int)= 0.03973448 Iteration 85 RMS(Cart)= 0.00004369 RMS(Int)= 0.03967220 Iteration 86 RMS(Cart)= 0.00004342 RMS(Int)= 0.03961030 Iteration 87 RMS(Cart)= 0.00004315 RMS(Int)= 0.03954879 Iteration 88 RMS(Cart)= 0.00004288 RMS(Int)= 0.03948766 Iteration 89 RMS(Cart)= 0.00004262 RMS(Int)= 0.03942692 Iteration 90 RMS(Cart)= 0.00004236 RMS(Int)= 0.03936654 Iteration 91 RMS(Cart)= 0.00004210 RMS(Int)= 0.03930654 Iteration 92 RMS(Cart)= 0.00004184 RMS(Int)= 0.03924691 Iteration 93 RMS(Cart)= 0.00004158 RMS(Int)= 0.03918765 Iteration 94 RMS(Cart)= 0.00004133 RMS(Int)= 0.03912875 Iteration 95 RMS(Cart)= 0.00004108 RMS(Int)= 0.03907021 Iteration 96 RMS(Cart)= 0.00004083 RMS(Int)= 0.03901202 Iteration 97 RMS(Cart)= 0.00004059 RMS(Int)= 0.03895419 Iteration 98 RMS(Cart)= 0.00004034 RMS(Int)= 0.03889671 Iteration 99 RMS(Cart)= 0.00004010 RMS(Int)= 0.03883957 Iteration100 RMS(Cart)= 0.00003986 RMS(Int)= 0.03878278 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00316175 RMS(Int)= 0.04080839 Iteration 2 RMS(Cart)= 0.00032577 RMS(Int)= 0.04034845 Iteration 3 RMS(Cart)= 0.00031640 RMS(Int)= 0.03990146 Iteration 4 RMS(Cart)= 0.00030749 RMS(Int)= 0.03946681 Iteration 5 RMS(Cart)= 0.00029905 RMS(Int)= 0.03904388 Iteration 6 RMS(Cart)= 0.00029102 RMS(Int)= 0.03863212 Iteration 7 RMS(Cart)= 0.00028337 RMS(Int)= 0.03823105 Iteration 8 RMS(Cart)= 0.00027607 RMS(Int)= 0.03784017 Iteration 9 RMS(Cart)= 0.00026910 RMS(Int)= 0.03745905 Iteration 10 RMS(Cart)= 0.00026244 RMS(Int)= 0.03708729 Iteration 11 RMS(Cart)= 0.00025606 RMS(Int)= 0.03672448 Iteration 12 RMS(Cart)= 0.00024993 RMS(Int)= 0.03637029 Iteration 13 RMS(Cart)= 0.00024406 RMS(Int)= 0.03602436 Iteration 14 RMS(Cart)= 0.00023843 RMS(Int)= 0.03568637 Iteration 15 RMS(Cart)= 0.00023301 RMS(Int)= 0.03535604 Iteration 16 RMS(Cart)= 0.00022780 RMS(Int)= 0.03503306 Iteration 17 RMS(Cart)= 0.00022278 RMS(Int)= 0.03471718 Iteration 18 RMS(Cart)= 0.00021795 RMS(Int)= 0.03440813 Iteration 19 RMS(Cart)= 0.00021329 RMS(Int)= 0.03410568 Iteration 20 RMS(Cart)= 0.00020880 RMS(Int)= 0.03380959 Iteration 21 RMS(Cart)= 0.00020446 RMS(Int)= 0.03351966 Iteration 22 RMS(Cart)= 0.00020027 RMS(Int)= 0.03323566 Iteration 23 RMS(Cart)= 0.00019622 RMS(Int)= 0.03295741 Iteration 24 RMS(Cart)= 0.00019231 RMS(Int)= 0.03268472 Iteration 25 RMS(Cart)= 0.00018852 RMS(Int)= 0.03241740 Iteration 26 RMS(Cart)= 0.00018486 RMS(Int)= 0.03215529 Iteration 27 RMS(Cart)= 0.00018131 RMS(Int)= 0.03189823 Iteration 28 RMS(Cart)= 0.00017787 RMS(Int)= 0.03164605 Iteration 29 RMS(Cart)= 0.00017454 RMS(Int)= 0.03139861 Iteration 30 RMS(Cart)= 0.00017131 RMS(Int)= 0.03115577 Iteration 31 RMS(Cart)= 0.00016817 RMS(Int)= 0.03091738 Iteration 32 RMS(Cart)= 0.00016513 RMS(Int)= 0.03068333 Iteration 33 RMS(Cart)= 0.00016218 RMS(Int)= 0.03045347 Iteration 34 RMS(Cart)= 0.00015931 RMS(Int)= 0.03022770 Iteration 35 RMS(Cart)= 0.00015653 RMS(Int)= 0.03000590 Iteration 36 RMS(Cart)= 0.00015382 RMS(Int)= 0.02978795 Iteration 37 RMS(Cart)= 0.00015119 RMS(Int)= 0.02957375 Iteration 38 RMS(Cart)= 0.00014863 RMS(Int)= 0.02936319 Iteration 39 RMS(Cart)= 0.00014614 RMS(Int)= 0.02915618 Iteration 40 RMS(Cart)= 0.00014372 RMS(Int)= 0.02895263 Iteration 41 RMS(Cart)= 0.00014136 RMS(Int)= 0.02875243 Iteration 42 RMS(Cart)= 0.00013906 RMS(Int)= 0.02855551 Iteration 43 RMS(Cart)= 0.00013683 RMS(Int)= 0.02836177 Iteration 44 RMS(Cart)= 0.00013465 RMS(Int)= 0.02817114 Iteration 45 RMS(Cart)= 0.00013253 RMS(Int)= 0.02798353 Iteration 46 RMS(Cart)= 0.00013046 RMS(Int)= 0.02779888 Iteration 47 RMS(Cart)= 0.00012844 RMS(Int)= 0.02761710 Iteration 48 RMS(Cart)= 0.00012647 RMS(Int)= 0.02743812 Iteration 49 RMS(Cart)= 0.00012455 RMS(Int)= 0.02726189 Iteration 50 RMS(Cart)= 0.00012268 RMS(Int)= 0.02708832 Iteration 51 RMS(Cart)= 0.00012085 RMS(Int)= 0.02691736 Iteration 52 RMS(Cart)= 0.00011907 RMS(Int)= 0.02674895 Iteration 53 RMS(Cart)= 0.00011733 RMS(Int)= 0.02658301 Iteration 54 RMS(Cart)= 0.00011563 RMS(Int)= 0.02641951 Iteration 55 RMS(Cart)= 0.00011396 RMS(Int)= 0.02625838 Iteration 56 RMS(Cart)= 0.00011234 RMS(Int)= 0.02609956 Iteration 57 RMS(Cart)= 0.00011075 RMS(Int)= 0.02594300 Iteration 58 RMS(Cart)= 0.00010920 RMS(Int)= 0.02578866 Iteration 59 RMS(Cart)= 0.00010768 RMS(Int)= 0.02563648 Iteration 60 RMS(Cart)= 0.00010620 RMS(Int)= 0.02548641 Iteration 61 RMS(Cart)= 0.00010475 RMS(Int)= 0.02533842 Iteration 62 RMS(Cart)= 0.00010333 RMS(Int)= 0.02519244 Iteration 63 RMS(Cart)= 0.00010194 RMS(Int)= 0.02504845 Iteration 64 RMS(Cart)= 0.00010059 RMS(Int)= 0.02490639 Iteration 65 RMS(Cart)= 0.00009926 RMS(Int)= 0.02476623 Iteration 66 RMS(Cart)= 0.00009795 RMS(Int)= 0.02462793 Iteration 67 RMS(Cart)= 0.00009668 RMS(Int)= 0.02449144 Iteration 68 RMS(Cart)= 0.00009543 RMS(Int)= 0.02435673 Iteration 69 RMS(Cart)= 0.00009421 RMS(Int)= 0.02422377 Iteration 70 RMS(Cart)= 0.00009301 RMS(Int)= 0.02409251 Iteration 71 RMS(Cart)= 0.00009184 RMS(Int)= 0.02396293 Iteration 72 RMS(Cart)= 0.00009069 RMS(Int)= 0.02383498 Iteration 73 RMS(Cart)= 0.00008956 RMS(Int)= 0.02370864 Iteration 74 RMS(Cart)= 0.00008846 RMS(Int)= 0.02358388 Iteration 75 RMS(Cart)= 0.00008737 RMS(Int)= 0.02346066 Iteration 76 RMS(Cart)= 0.00008631 RMS(Int)= 0.02333895 Iteration 77 RMS(Cart)= 0.00008527 RMS(Int)= 0.02321873 Iteration 78 RMS(Cart)= 0.00008425 RMS(Int)= 0.02309996 Iteration 79 RMS(Cart)= 0.00008325 RMS(Int)= 0.02298262 Iteration 80 RMS(Cart)= 0.00008226 RMS(Int)= 0.02286668 Iteration 81 RMS(Cart)= 0.00008130 RMS(Int)= 0.02275211 Iteration 82 RMS(Cart)= 0.00008035 RMS(Int)= 0.02263890 Iteration 83 RMS(Cart)= 0.00007942 RMS(Int)= 0.02252700 Iteration 84 RMS(Cart)= 0.00007851 RMS(Int)= 0.02241641 Iteration 85 RMS(Cart)= 0.00007761 RMS(Int)= 0.02230709 Iteration 86 RMS(Cart)= 0.00007674 RMS(Int)= 0.02219902 Iteration 87 RMS(Cart)= 0.00007587 RMS(Int)= 0.02209219 Iteration 88 RMS(Cart)= 0.00007502 RMS(Int)= 0.02198656 Iteration 89 RMS(Cart)= 0.00007419 RMS(Int)= 0.02188212 Iteration 90 RMS(Cart)= 0.00007337 RMS(Int)= 0.02177884 Iteration 91 RMS(Cart)= 0.00007257 RMS(Int)= 0.02167670 Iteration 92 RMS(Cart)= 0.00007178 RMS(Int)= 0.02157570 Iteration 93 RMS(Cart)= 0.00007100 RMS(Int)= 0.02147579 Iteration 94 RMS(Cart)= 0.00007024 RMS(Int)= 0.02137697 Iteration 95 RMS(Cart)= 0.00006949 RMS(Int)= 0.02127922 Iteration 96 RMS(Cart)= 0.00006875 RMS(Int)= 0.02118252 Iteration 97 RMS(Cart)= 0.00006803 RMS(Int)= 0.02108685 Iteration 98 RMS(Cart)= 0.00006732 RMS(Int)= 0.02099220 Iteration 99 RMS(Cart)= 0.00006661 RMS(Int)= 0.02089854 Iteration100 RMS(Cart)= 0.00006593 RMS(Int)= 0.02080586 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.02710075 RMS(Int)= 0.02021069 Iteration 2 RMS(Cart)= 0.00286432 RMS(Int)= 0.00178642 Iteration 3 RMS(Cart)= 0.00027207 RMS(Int)= 0.00176855 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00176855 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00176855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61319 -0.00494 0.00000 -0.00360 -0.00191 2.61128 R2 2.06039 -0.00145 0.00000 -0.00798 -0.00479 2.05561 R3 2.10296 0.01953 0.00000 0.01744 0.01046 2.11342 R4 2.59156 -0.02105 0.00000 -0.02146 -0.01374 2.57782 R5 2.03098 -0.00774 0.00000 -0.00491 -0.00295 2.02803 R6 5.09163 0.02861 0.00000 0.04755 0.02886 5.12049 R7 2.05702 -0.00156 0.00000 -0.00715 -0.00429 2.05273 R8 2.10318 0.02049 0.00000 0.01973 0.01184 2.11502 R9 2.63279 -0.03659 0.00000 -0.01989 -0.01108 2.62171 R10 2.05042 -0.00722 0.00000 -0.00803 -0.00482 2.04560 R11 2.04684 -0.00941 0.00000 -0.00998 -0.00599 2.04085 R12 2.71712 -0.03640 0.00000 -0.03370 -0.02039 2.69673 R13 2.03819 -0.01103 0.00000 -0.00236 -0.00141 2.03678 R14 2.05219 -0.00798 0.00000 -0.00837 -0.00502 2.04717 R15 2.04995 -0.00965 0.00000 -0.00983 -0.00590 2.04405 R16 4.72152 0.03690 0.00000 0.12182 0.07269 4.79421 A1 3.12325 -0.04849 0.00000 -0.12536 -0.07377 3.04949 A2 1.98050 -0.01542 0.00000 -0.01434 -0.01083 1.96967 A3 1.17922 0.06336 0.00000 0.13746 0.08003 1.25925 A4 2.23168 0.00886 0.00000 -0.02077 -0.01034 2.22134 A5 2.01287 -0.00478 0.00000 0.00769 0.00349 2.01636 A6 2.03820 -0.00439 0.00000 0.01215 0.00610 2.04430 A7 1.44218 0.00469 0.00000 0.01196 0.00550 1.44769 A8 3.10136 0.02616 0.00000 0.05787 0.03500 3.13636 A9 1.99977 -0.01438 0.00000 -0.01456 -0.00999 1.98978 A10 1.73330 -0.02677 0.00000 -0.06033 -0.03496 1.69835 A11 2.78967 0.00508 0.00000 -0.03673 -0.02215 2.76752 A12 1.11282 0.03337 0.00000 0.05775 0.03534 1.14816 A13 1.39088 0.01000 0.00000 0.01872 0.01347 1.40435 A14 1.87471 -0.01836 0.00000 -0.02857 -0.01829 1.85642 A15 1.81063 0.00087 0.00000 -0.01833 -0.01148 1.79915 A16 2.06721 -0.00229 0.00000 -0.00767 -0.00503 2.06218 A17 2.14775 -0.00072 0.00000 0.00585 0.00341 2.15116 A18 1.99650 0.00552 0.00000 0.01267 0.00772 2.00422 A19 2.21528 -0.00654 0.00000 -0.03733 -0.02441 2.19087 A20 2.03393 0.00144 0.00000 0.02148 0.01382 2.04774 A21 2.03161 0.00461 0.00000 0.01328 0.00879 2.04040 A22 2.05719 -0.00676 0.00000 -0.01451 -0.00949 2.04770 A23 2.09257 0.00096 0.00000 0.01713 0.01160 2.10417 A24 1.98880 0.00734 0.00000 0.01547 0.00883 1.99763 A25 1.40079 -0.00962 0.00000 -0.03094 -0.01655 1.38424 A26 1.72263 -0.03844 0.00000 -0.09263 -0.05335 1.66928 A27 2.90128 0.02478 0.00000 0.04371 0.02605 2.92733 A28 1.57484 0.02406 0.00000 0.03496 0.02009 1.59493 A29 1.85741 -0.01984 0.00000 -0.03010 -0.01728 1.84013 A30 1.79118 -0.00785 0.00000 -0.03772 -0.02293 1.76825 D1 1.78578 -0.00461 0.00000 -0.27519 -0.16410 1.62168 D2 -1.32287 0.00691 0.00000 -0.23982 -0.14299 -1.46586 D3 -1.20415 -0.00417 0.00000 0.02457 0.01347 -1.19067 D4 1.97039 0.00735 0.00000 0.05993 0.03458 2.00497 D5 -1.89067 0.00578 0.00000 0.00551 0.00286 -1.88782 D6 1.81832 0.00905 0.00000 -0.00974 -0.00588 1.81244 D7 1.05924 -0.00004 0.00000 -0.07185 -0.04413 1.01510 D8 1.21756 -0.00589 0.00000 -0.03038 -0.01859 1.19897 D9 -1.35663 -0.00262 0.00000 -0.04563 -0.02733 -1.38396 D10 -2.11571 -0.01171 0.00000 -0.10774 -0.06559 -2.18130 D11 -0.07961 -0.01249 0.00000 -0.03596 -0.02111 -0.10072 D12 1.95828 -0.01146 0.00000 -0.03785 -0.02219 1.93609 D13 -2.20463 -0.01344 0.00000 -0.04642 -0.02759 -2.23222 D14 3.04007 0.00173 0.00000 -0.00373 -0.00200 3.03808 D15 -1.20522 0.00276 0.00000 -0.00561 -0.00308 -1.20830 D16 0.91505 0.00078 0.00000 -0.01418 -0.00848 0.90657 D17 -2.69460 0.01681 0.00000 0.14153 0.08462 -2.60998 D18 -0.65671 0.01784 0.00000 0.13965 0.08354 -0.57317 D19 1.46357 0.01586 0.00000 0.13108 0.07813 1.54170 D20 1.70351 -0.02287 0.00000 -0.04435 -0.02727 1.67624 D21 -1.36117 -0.01512 0.00000 -0.00360 -0.00284 -1.36402 D22 -0.11728 -0.00721 0.00000 -0.02181 -0.01360 -0.13089 D23 3.10122 0.00054 0.00000 0.01895 0.01082 3.11204 D24 -2.83837 -0.01549 0.00000 -0.05491 -0.03271 -2.87107 D25 0.38014 -0.00774 0.00000 -0.01416 -0.00828 0.37186 D26 0.15134 0.01030 0.00000 0.04325 0.02542 0.17676 D27 2.70785 0.01546 0.00000 0.08126 0.04857 2.75642 D28 -3.06708 0.00244 0.00000 0.00286 0.00129 -3.06579 D29 -0.51056 0.00760 0.00000 0.04087 0.02444 -0.48613 D30 1.91954 -0.00710 0.00000 0.00324 0.00119 1.92073 D31 -1.18911 0.00443 0.00000 0.03860 0.02230 -1.16681 D32 -0.02064 0.00366 0.00000 -0.01176 -0.00289 -0.02353 D33 -2.10182 0.00598 0.00000 -0.00322 0.00342 -2.09840 D34 2.08730 0.00990 0.00000 0.00995 0.01092 2.09822 D35 3.11848 -0.00283 0.00000 -0.03375 -0.02764 3.09083 D36 1.03730 -0.00050 0.00000 -0.02522 -0.02133 1.01596 D37 -1.05677 0.00342 0.00000 -0.01205 -0.01384 -1.07061 D38 3.05188 -0.01510 0.00000 -0.10692 -0.06501 2.98687 D39 0.97070 -0.01277 0.00000 -0.09838 -0.05870 0.91200 D40 -1.12337 -0.00885 0.00000 -0.08521 -0.05120 -1.17457 D41 -1.74723 0.02081 0.00000 0.06084 0.03583 -1.71140 D42 1.31754 0.01295 0.00000 0.02046 0.01169 1.32923 Item Value Threshold Converged? Maximum Force 0.063364 0.000450 NO RMS Force 0.016697 0.000300 NO Maximum Displacement 0.095360 0.001800 NO RMS Displacement 0.027352 0.001200 NO Predicted change in Energy=-3.199420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795103 2.805985 0.115388 2 6 0 1.149259 1.483589 0.303257 3 6 0 1.036497 0.462597 -0.594349 4 6 0 -0.961970 -0.324420 1.057594 5 6 0 -0.465091 0.743611 1.790504 6 6 0 -0.981489 2.073820 1.771881 7 1 0 0.427165 3.823882 0.006879 8 1 0 1.508776 1.235850 1.283619 9 1 0 0.439114 0.579257 2.353611 10 1 0 -1.927678 2.232934 1.268902 11 1 0 -0.793675 2.748273 2.596402 12 1 0 1.449172 3.329810 -0.625261 13 1 0 0.952307 -0.350182 -1.310072 14 1 0 1.589614 0.635015 -1.551943 15 1 0 -1.884530 -0.182509 0.509398 16 1 0 -0.713544 -1.354029 1.268610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381830 0.000000 3 C 2.460380 1.364125 0.000000 4 C 3.711401 2.880140 2.709645 0.000000 5 C 2.940662 2.316376 2.832183 1.387349 0.000000 6 C 2.536989 2.654301 3.502477 2.502427 1.427049 7 H 1.087781 2.467029 3.468573 4.499123 3.669538 8 H 2.083127 1.073190 2.085121 2.930890 2.096517 9 H 3.177214 2.350760 3.010140 2.111712 1.077817 10 H 3.012062 3.310820 3.923280 2.741771 2.151583 11 H 2.946689 3.260818 4.330674 3.440595 2.185430 12 H 1.118374 2.088211 2.896924 4.690310 4.023525 13 H 3.466705 2.450375 1.086258 3.044825 3.580360 14 H 2.850325 2.087045 1.119220 3.773695 3.924992 15 H 4.033209 3.467312 3.188545 1.082486 2.124556 16 H 4.572927 3.529025 3.135823 1.079971 2.175821 6 7 8 9 10 6 C 0.000000 7 H 2.856966 0.000000 8 H 2.672454 3.081860 0.000000 9 H 2.142485 4.004359 1.649294 0.000000 10 H 1.083318 3.109518 3.578212 3.084306 0.000000 11 H 1.081664 3.058270 3.051574 2.506660 1.820382 12 H 3.637570 1.299310 2.834086 4.178449 4.024190 13 H 4.371931 4.408281 3.090694 3.814420 4.649506 14 H 4.441681 3.734982 2.899647 4.071868 4.783498 15 H 2.738680 4.652702 3.758415 3.062798 2.532405 16 H 3.474942 5.450133 3.412683 2.498688 3.786876 11 12 13 14 15 11 H 0.000000 12 H 3.968332 0.000000 13 H 5.282936 3.776001 0.000000 14 H 5.230171 2.853136 1.198029 0.000000 15 H 3.759659 4.973671 3.374349 4.121547 0.000000 16 H 4.312579 5.495675 3.229918 4.149259 1.822106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.518657 -1.006009 -0.170049 2 6 0 -1.063069 0.153027 0.428723 3 6 0 -1.069835 1.411969 -0.096497 4 6 0 1.603362 0.998984 -0.256630 5 6 0 1.232926 -0.153480 0.421117 6 6 0 0.983610 -1.424225 -0.178481 7 1 0 -1.783701 -1.932862 -0.673997 8 1 0 -0.614383 0.028557 1.395638 9 1 0 1.030371 -0.063700 1.475915 10 1 0 1.252432 -1.543437 -1.221122 11 1 0 1.049148 -2.331126 0.407378 12 1 0 -2.629537 -1.020873 -0.298439 13 1 0 -1.079670 2.415800 -0.511446 14 1 0 -2.086598 1.778730 -0.386896 15 1 0 1.837018 0.918947 -1.310563 16 1 0 2.014897 1.868368 0.234439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4488823 3.2071791 2.0872652 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1590889808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.154679507 A.U. after 17 cycles Convg = 0.5591D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054654427 0.067438999 -0.070793353 2 6 0.035730860 -0.020666740 0.056316273 3 6 0.061739730 0.007689786 -0.093534195 4 6 -0.016839597 0.026439891 0.016498861 5 6 -0.037404372 -0.001251547 0.013505913 6 6 -0.021437803 -0.045664289 0.000409690 7 1 -0.023577301 -0.000831910 0.092385790 8 1 -0.023247347 -0.002340090 0.001397050 9 1 -0.019395805 -0.005810673 0.012412561 10 1 0.006861808 -0.000016632 0.000002340 11 1 0.013131829 0.001072581 -0.013475078 12 1 -0.008566956 -0.053581380 -0.065178157 13 1 -0.018086476 -0.062346267 0.074962582 14 1 -0.021940485 0.081420667 -0.016552776 15 1 0.007570639 -0.000292309 -0.001937889 16 1 0.010806851 0.008739912 -0.006419614 ------------------------------------------------------------------- Cartesian Forces: Max 0.093534195 RMS 0.038388597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050096645 RMS 0.014007741 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.02281 -0.01043 0.00684 0.01120 0.01793 Eigenvalues --- 0.01941 0.02865 0.03147 0.03379 0.03539 Eigenvalues --- 0.04385 0.04976 0.05893 0.06238 0.06946 Eigenvalues --- 0.07417 0.08063 0.08555 0.10339 0.12616 Eigenvalues --- 0.13304 0.14758 0.15626 0.15951 0.16196 Eigenvalues --- 0.16387 0.16781 0.31748 0.34338 0.34413 Eigenvalues --- 0.34436 0.34438 0.34440 0.34443 0.34536 Eigenvalues --- 0.34573 0.34706 0.36715 0.37895 0.42978 Eigenvalues --- 0.44444 0.536251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D9 D6 R6 D40 1 0.34585 -0.32544 -0.32414 -0.29965 -0.22426 D19 D38 D39 D18 D17 1 -0.21097 -0.20812 -0.20733 -0.19232 -0.18223 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00375 -0.03142 0.00060 -0.02281 2 R2 0.00214 -0.00460 0.04846 -0.01043 3 R3 0.00075 0.00691 0.00192 0.00684 4 R4 -0.00842 0.03145 -0.00091 0.01120 5 R5 0.00091 0.00272 0.02402 0.01793 6 R6 0.26969 -0.29965 0.00656 0.01941 7 R7 -0.00162 0.00527 -0.00214 0.02865 8 R8 -0.00315 0.00297 -0.00123 0.03147 9 R9 -0.04120 0.09649 0.00835 0.03379 10 R10 -0.00111 -0.00073 -0.02421 0.03539 11 R11 -0.00157 0.00106 0.02193 0.04385 12 R12 0.05064 -0.10615 0.00611 0.04976 13 R13 0.00068 -0.00135 -0.00307 0.05893 14 R14 0.00211 0.00021 0.01044 0.06238 15 R15 0.00278 -0.00126 -0.00336 0.06946 16 R16 -0.28360 0.34585 0.00588 0.07417 17 A1 -0.04028 0.00112 0.00653 0.08063 18 A2 0.00729 0.04546 0.00781 0.08555 19 A3 0.02417 -0.04927 0.02033 0.10339 20 A4 0.00087 0.00627 -0.03620 0.12616 21 A5 -0.00764 0.02749 0.00476 0.13304 22 A6 0.00671 -0.03384 -0.01502 0.14758 23 A7 0.01445 -0.03721 -0.06055 0.15626 24 A8 -0.05695 0.07904 -0.00304 0.15951 25 A9 -0.00435 -0.01874 -0.00154 0.16196 26 A10 0.03316 -0.02905 0.04043 0.16387 27 A11 -0.09687 0.14626 0.02662 0.16781 28 A12 -0.03390 0.07219 0.00416 0.31748 29 A13 -0.11872 0.16498 0.00977 0.34338 30 A14 0.01766 -0.01009 0.00682 0.34413 31 A15 0.00501 -0.02356 -0.00070 0.34436 32 A16 -0.00092 -0.04869 -0.01361 0.34438 33 A17 0.03533 -0.00035 0.00064 0.34440 34 A18 0.00380 -0.00240 -0.00946 0.34443 35 A19 -0.00347 0.00588 -0.00056 0.34536 36 A20 0.00717 0.06839 0.00281 0.34573 37 A21 -0.00353 -0.07303 -0.01309 0.34706 38 A22 -0.00754 0.04794 -0.03072 0.36715 39 A23 -0.04218 0.01300 -0.00908 0.37895 40 A24 -0.00760 0.00626 -0.00549 0.42978 41 A25 -0.00761 0.01892 -0.00879 0.44444 42 A26 -0.02281 -0.01728 -0.05572 0.53625 43 A27 0.00900 -0.07348 0.000001000.00000 44 A28 0.11660 -0.14417 0.000001000.00000 45 A29 -0.01247 -0.02163 0.000001000.00000 46 A30 -0.00088 0.04261 0.000001000.00000 47 D1 -0.30363 0.00458 0.000001000.00000 48 D2 -0.30223 0.00751 0.000001000.00000 49 D3 -0.06744 0.10076 0.000001000.00000 50 D4 -0.06605 0.10369 0.000001000.00000 51 D5 0.04117 -0.05333 0.000001000.00000 52 D6 0.28132 -0.32414 0.000001000.00000 53 D7 -0.10979 0.12037 0.000001000.00000 54 D8 0.03937 -0.05463 0.000001000.00000 55 D9 0.27952 -0.32544 0.000001000.00000 56 D10 -0.11159 0.11907 0.000001000.00000 57 D11 -0.05555 0.06173 0.000001000.00000 58 D12 -0.08621 0.05165 0.000001000.00000 59 D13 -0.07155 0.03299 0.000001000.00000 60 D14 -0.08706 0.10519 0.000001000.00000 61 D15 -0.11773 0.09511 0.000001000.00000 62 D16 -0.10307 0.07645 0.000001000.00000 63 D17 0.21963 -0.18223 0.000001000.00000 64 D18 0.18897 -0.19232 0.000001000.00000 65 D19 0.20363 -0.21097 0.000001000.00000 66 D20 -0.02739 0.02481 0.000001000.00000 67 D21 -0.02932 0.01362 0.000001000.00000 68 D22 0.01308 -0.05002 0.000001000.00000 69 D23 0.01115 -0.06122 0.000001000.00000 70 D24 -0.09915 0.10167 0.000001000.00000 71 D25 -0.10108 0.09047 0.000001000.00000 72 D26 0.00715 -0.01624 0.000001000.00000 73 D27 -0.10483 0.11500 0.000001000.00000 74 D28 0.00963 0.00224 0.000001000.00000 75 D29 -0.10236 0.13349 0.000001000.00000 76 D30 -0.00001 0.02523 0.000001000.00000 77 D31 0.00138 0.02816 0.000001000.00000 78 D32 -0.05753 0.07484 0.000001000.00000 79 D33 -0.08566 0.07562 0.000001000.00000 80 D34 -0.07204 0.05869 0.000001000.00000 81 D35 -0.09617 0.07339 0.000001000.00000 82 D36 -0.12430 0.07418 0.000001000.00000 83 D37 -0.11069 0.05725 0.000001000.00000 84 D38 0.23204 -0.20812 0.000001000.00000 85 D39 0.20390 -0.20733 0.000001000.00000 86 D40 0.21752 -0.22426 0.000001000.00000 87 D41 -0.04147 0.07866 0.000001000.00000 88 D42 -0.03900 0.09714 0.000001000.00000 RFO step: Lambda0=1.586656068D-05 Lambda=-8.89748827D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.00503095 RMS(Int)= 0.46529622 Iteration 2 RMS(Cart)= 0.04326248 RMS(Int)= 0.45834913 Iteration 3 RMS(Cart)= 0.00285955 RMS(Int)= 0.42955812 Iteration 4 RMS(Cart)= 0.00078515 RMS(Int)= 0.39972241 Iteration 5 RMS(Cart)= 0.00038335 RMS(Int)= 0.37081780 Iteration 6 RMS(Cart)= 0.00039608 RMS(Int)= 0.34606961 Iteration 7 RMS(Cart)= 0.00027899 RMS(Int)= 0.33244558 Iteration 8 RMS(Cart)= 0.00011249 RMS(Int)= 0.32805166 Iteration 9 RMS(Cart)= 0.00007976 RMS(Int)= 0.32504280 Iteration 10 RMS(Cart)= 0.00007025 RMS(Int)= 0.32241139 Iteration 11 RMS(Cart)= 0.00006603 RMS(Int)= 0.31993716 Iteration 12 RMS(Cart)= 0.00006381 RMS(Int)= 0.31753731 Iteration 13 RMS(Cart)= 0.00006257 RMS(Int)= 0.31516783 Iteration 14 RMS(Cart)= 0.00006192 RMS(Int)= 0.31279707 Iteration 15 RMS(Cart)= 0.00006168 RMS(Int)= 0.31039375 Iteration 16 RMS(Cart)= 0.00006178 RMS(Int)= 0.30791546 Iteration 17 RMS(Cart)= 0.00006222 RMS(Int)= 0.30528510 Iteration 18 RMS(Cart)= 0.00006308 RMS(Int)= 0.30230695 Iteration 19 RMS(Cart)= 0.00006482 RMS(Int)= 0.29806480 Iteration 20 RMS(Cart)= 0.00006908 RMS(Int)= 0.16898334 Iteration 21 RMS(Cart)= 0.00000021 RMS(Int)= 0.16898255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00391 0.00000 -0.00212 -0.00249 2.60879 R2 2.05561 -0.00202 0.00000 -0.01148 -0.01148 2.04413 R3 2.11342 0.01306 0.00000 0.00660 0.00660 2.12002 R4 2.57782 -0.01357 0.00000 -0.01195 -0.01778 2.56004 R5 2.02803 -0.00597 0.00000 -0.00302 -0.00302 2.02502 R6 5.12049 0.02432 0.00000 0.05079 0.04719 5.16768 R7 2.05273 -0.00134 0.00000 -0.00817 -0.00816 2.04457 R8 2.11502 0.01586 0.00000 0.01628 0.01629 2.13130 R9 2.62171 -0.02516 0.00000 -0.00622 0.00106 2.62277 R10 2.04560 -0.00551 0.00000 -0.00659 -0.00659 2.03901 R11 2.04085 -0.00710 0.00000 -0.00778 -0.00778 2.03307 R12 2.69673 -0.02916 0.00000 -0.02889 -0.02854 2.66819 R13 2.03678 -0.00890 0.00000 -0.00020 -0.00020 2.03658 R14 2.04717 -0.00600 0.00000 -0.00643 -0.00643 2.04074 R15 2.04405 -0.00732 0.00000 -0.00767 -0.00766 2.03638 R16 4.79421 0.03412 0.00000 0.14108 0.14400 4.93822 A1 3.04949 -0.03845 0.00000 -0.09227 -0.09202 2.95746 A2 1.96967 -0.01337 0.00000 -0.02626 -0.02489 1.94479 A3 1.25925 0.05010 0.00000 0.11423 0.11354 1.37279 A4 2.22134 0.00954 0.00000 -0.01975 -0.02327 2.19807 A5 2.01636 -0.00546 0.00000 0.00375 0.00547 2.02183 A6 2.04430 -0.00452 0.00000 0.01412 0.01483 2.05913 A7 1.44769 0.00461 0.00000 0.01864 0.02580 1.47349 A8 3.13636 0.02458 0.00000 0.07228 0.00516 3.14152 A9 1.98978 -0.01022 0.00000 -0.00877 -0.03484 1.95494 A10 1.69835 -0.02545 0.00000 -0.07972 -0.03025 1.66810 A11 2.76752 -0.00127 0.00000 -0.08727 -0.08620 2.68132 A12 1.14816 0.02739 0.00000 0.05942 0.03853 1.18668 A13 1.40435 0.01027 0.00000 0.02652 0.02399 1.42834 A14 1.85642 -0.01608 0.00000 -0.02897 -0.03031 1.82611 A15 1.79915 -0.00056 0.00000 -0.02950 -0.02675 1.77240 A16 2.06218 -0.00254 0.00000 -0.01132 -0.00667 2.05552 A17 2.15116 -0.00014 0.00000 0.01129 0.00754 2.15870 A18 2.00422 0.00473 0.00000 0.01218 0.01104 2.01526 A19 2.19087 -0.00576 0.00000 -0.03848 -0.02855 2.16232 A20 2.04774 0.00061 0.00000 0.01632 0.01124 2.05899 A21 2.04040 0.00455 0.00000 0.01817 0.01236 2.05276 A22 2.04770 -0.00587 0.00000 -0.01339 -0.01458 2.03311 A23 2.10417 0.00228 0.00000 0.02528 0.02685 2.13102 A24 1.99763 0.00576 0.00000 0.01523 0.01371 2.01134 A25 1.38424 -0.00648 0.00000 -0.01940 -0.01832 1.36591 A26 1.66928 -0.03054 0.00000 -0.06958 -0.07133 1.59794 A27 2.92733 0.01952 0.00000 0.04351 0.04094 2.96826 A28 1.59493 0.01977 0.00000 0.03135 0.03164 1.62656 A29 1.84013 -0.01727 0.00000 -0.03573 -0.03420 1.80593 A30 1.76825 -0.00719 0.00000 -0.04590 -0.04800 1.72025 D1 1.62168 0.00144 0.00000 0.01627 0.01410 1.63578 D2 -1.46586 0.01165 0.00000 0.05878 0.06035 -1.40552 D3 -1.19067 -0.00607 0.00000 0.00377 -0.00758 -1.19825 D4 2.00497 0.00415 0.00000 0.04629 0.03867 2.04364 D5 -1.88782 0.00630 0.00000 0.02968 0.02844 -1.85937 D6 1.81244 0.00561 0.00000 -0.04163 1.07883 2.89127 D7 1.01510 -0.00287 0.00000 -0.10492 -0.10518 0.90992 D8 1.19897 -0.00407 0.00000 -0.01372 -0.01898 1.18000 D9 -1.38396 -0.00476 0.00000 -0.08504 1.03141 -0.35255 D10 -2.18130 -0.01324 0.00000 -0.14833 -0.15260 -2.33389 D11 -0.10072 -0.01115 0.00000 -0.04204 -0.03048 -0.13120 D12 1.93609 -0.01064 0.00000 -0.04620 -0.03078 1.90531 D13 -2.23222 -0.01276 0.00000 -0.05967 -0.04326 -2.27549 D14 3.03808 0.00200 0.00000 -0.00307 -0.02776 3.01032 D15 -1.20830 0.00251 0.00000 -0.00723 -0.02806 -1.23636 D16 0.90657 0.00039 0.00000 -0.02070 -0.04054 0.86603 D17 -2.60998 0.01744 0.00000 0.20329 0.19931 -2.41066 D18 -0.57317 0.01794 0.00000 0.19912 0.19902 -0.37415 D19 1.54170 0.01582 0.00000 0.18565 0.18654 1.72824 D20 1.67624 -0.01951 0.00000 -0.04041 -0.04380 1.63244 D21 -1.36402 -0.01257 0.00000 0.00660 0.00325 -1.36076 D22 -0.13089 -0.00661 0.00000 -0.02154 -0.02192 -0.15281 D23 3.11204 0.00034 0.00000 0.02546 0.02513 3.13717 D24 -2.87107 -0.01364 0.00000 -0.05954 -0.06083 -2.93190 D25 0.37186 -0.00669 0.00000 -0.01253 -0.01378 0.35808 D26 0.17676 0.00874 0.00000 0.04618 0.04521 0.22197 D27 2.75642 0.01461 0.00000 0.10257 0.10180 2.85822 D28 -3.06579 0.00161 0.00000 -0.00073 -0.00173 -3.06752 D29 -0.48613 0.00749 0.00000 0.05567 0.05486 -0.43127 D30 1.92073 -0.00719 0.00000 -0.00960 -0.01714 1.90359 D31 -1.16681 0.00302 0.00000 0.03292 0.02911 -1.13770 D32 -0.02353 0.00377 0.00000 -0.02309 -0.02619 -0.04972 D33 -2.09840 0.00656 0.00000 -0.01287 -0.01451 -2.11291 D34 2.09822 0.00996 0.00000 0.00385 0.00117 2.09939 D35 3.09083 -0.00673 0.00000 -0.04783 -0.04745 3.04339 D36 1.01596 -0.00393 0.00000 -0.03761 -0.03576 0.98020 D37 -1.07061 -0.00053 0.00000 -0.02088 -0.02008 -1.09069 D38 2.98687 -0.01372 0.00000 -0.10937 -0.11117 2.87570 D39 0.91200 -0.01093 0.00000 -0.09915 -0.09948 0.81252 D40 -1.17457 -0.00752 0.00000 -0.08242 -0.08381 -1.25838 D41 -1.71140 0.01871 0.00000 0.07231 0.06989 -1.64151 D42 1.32923 0.01158 0.00000 0.02540 0.02295 1.35218 Item Value Threshold Converged? Maximum Force 0.050097 0.000450 NO RMS Force 0.014008 0.000300 NO Maximum Displacement 0.147058 0.001800 NO RMS Displacement 0.048588 0.001200 NO Predicted change in Energy=-1.964708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825933 2.809238 0.075398 2 6 0 1.195093 1.498853 0.304374 3 6 0 1.068774 0.472627 -0.570933 4 6 0 -0.979599 -0.315800 1.060230 5 6 0 -0.489561 0.718581 1.845225 6 6 0 -0.980624 2.041622 1.800473 7 1 0 0.365164 3.783421 -0.018123 8 1 0 1.528398 1.274226 1.297733 9 1 0 0.400449 0.535408 2.424705 10 1 0 -1.911365 2.192390 1.273972 11 1 0 -0.772418 2.756348 2.579611 12 1 0 1.486624 3.293177 -0.691328 13 1 0 0.967939 -0.347009 -1.269946 14 1 0 1.527405 0.712834 -1.572919 15 1 0 -1.873178 -0.130244 0.484624 16 1 0 -0.740007 -1.352190 1.221325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380513 0.000000 3 C 2.436486 1.354717 0.000000 4 C 3.741082 2.931479 2.734618 0.000000 5 C 3.038694 2.412697 2.885606 1.387911 0.000000 6 C 2.613191 2.695674 3.505045 2.470910 1.411944 7 H 1.081706 2.451945 3.429581 4.446892 3.687258 8 H 2.084184 1.071594 2.084641 2.979032 2.163480 9 H 3.297057 2.460791 3.069926 2.119169 1.077713 10 H 3.051209 3.327341 3.904163 2.684192 2.126022 11 H 2.971297 3.260230 4.304799 3.433589 2.184451 12 H 1.121865 2.072682 2.853874 4.709026 4.119218 13 H 3.433950 2.436656 1.081938 3.037038 3.600567 14 H 2.757520 2.062155 1.127838 3.778443 3.968865 15 H 4.011635 3.478611 3.183195 1.078998 2.118049 16 H 4.591601 3.565650 3.132704 1.075854 2.177169 6 7 8 9 10 6 C 0.000000 7 H 2.855224 0.000000 8 H 2.671486 3.062785 0.000000 9 H 2.136752 4.064264 1.757323 0.000000 10 H 1.079913 3.063246 3.560275 3.068266 0.000000 11 H 1.077608 3.016156 3.022193 2.516383 1.822071 12 H 3.723276 1.396860 2.834480 4.300550 4.076821 13 H 4.350854 4.357850 3.087960 3.840723 4.605481 14 H 4.408589 3.632726 2.925031 4.157223 4.703085 15 H 2.691674 4.536486 3.768872 3.062088 2.453397 16 H 3.451271 5.397420 3.471247 2.512327 3.733483 11 12 13 14 15 11 H 0.000000 12 H 4.011297 0.000000 13 H 5.242019 3.722202 0.000000 14 H 5.168040 2.727092 1.236148 0.000000 15 H 3.732700 4.938719 3.346259 4.063032 0.000000 16 H 4.327363 5.495049 3.183379 4.148889 1.822075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.553339 -1.004565 -0.185384 2 6 0 -1.101315 0.133885 0.451345 3 6 0 -1.099872 1.386324 -0.065038 4 6 0 1.599632 1.006726 -0.281185 5 6 0 1.295158 -0.144726 0.431382 6 6 0 1.030451 -1.395101 -0.168683 7 1 0 -1.717686 -1.919104 -0.739184 8 1 0 -0.633503 -0.017919 1.403406 9 1 0 1.121301 -0.052325 1.490958 10 1 0 1.277507 -1.488804 -1.215772 11 1 0 1.050061 -2.315030 0.392196 12 1 0 -2.667187 -0.985216 -0.317855 13 1 0 -1.098706 2.386610 -0.477371 14 1 0 -2.113742 1.681266 -0.461391 15 1 0 1.777197 0.909898 -1.341058 16 1 0 1.980470 1.905360 0.171454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5215656 3.0768530 2.0577678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3201580729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.203005817 A.U. after 17 cycles Convg = 0.6612D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059012597 0.063770642 -0.081909562 2 6 0.023856130 -0.017216970 0.071372030 3 6 0.054476158 0.010836852 -0.107503901 4 6 -0.010498890 0.022469005 0.010568145 5 6 -0.028325301 0.005441465 0.004965887 6 6 -0.021050576 -0.042467148 0.003328400 7 1 -0.019638493 -0.002195334 0.085778634 8 1 -0.023940228 -0.004243118 0.004906668 9 1 -0.014712497 -0.004849816 0.009147242 10 1 0.004530039 0.002694720 -0.000281411 11 1 0.012034717 0.000675357 -0.010158679 12 1 -0.013911430 -0.048010348 -0.051010856 13 1 -0.007528163 -0.062817183 0.074365846 14 1 -0.028800985 0.071200604 -0.007744001 15 1 0.004812835 -0.001237224 -0.001923708 16 1 0.009684086 0.005948496 -0.003900733 ------------------------------------------------------------------- Cartesian Forces: Max 0.107503901 RMS 0.037757475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043148826 RMS 0.013699408 Search for a saddle point. Step number 7 out of a maximum of 98 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 --- -0.04174 -0.01099 -0.00652 0.00689 0.01651 Eigenvalues --- 0.01786 0.02115 0.02922 0.03162 0.03428 Eigenvalues --- 0.04593 0.05130 0.05960 0.06675 0.06857 Eigenvalues --- 0.07583 0.08027 0.08478 0.08950 0.11289 Eigenvalues --- 0.11839 0.14909 0.15471 0.15823 0.16039 Eigenvalues --- 0.16215 0.16685 0.31523 0.34335 0.34410 Eigenvalues --- 0.34435 0.34437 0.34440 0.34442 0.34535 Eigenvalues --- 0.34573 0.34686 0.36413 0.37567 0.43001 Eigenvalues --- 0.44416 0.533581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D9 A8 D14 D16 1 0.56164 0.56052 -0.31560 -0.25699 -0.23249 D15 D10 D18 D7 D19 1 -0.22861 -0.09530 0.09509 -0.09418 0.09120 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02118 0.00869 0.05933 -0.04174 2 R2 0.00295 -0.00115 -0.03299 -0.01099 3 R3 -0.00068 -0.00352 0.03887 -0.00652 4 R4 -0.00252 0.00192 0.00270 0.00689 5 R5 0.00192 0.00181 0.00985 0.01651 6 R6 0.26595 -0.00725 0.02291 0.01786 7 R7 -0.00095 0.00012 0.00928 0.02115 8 R8 -0.00515 0.00177 -0.01064 0.02922 9 R9 -0.04518 -0.00124 -0.01720 0.03162 10 R10 -0.00030 -0.00020 -0.00904 0.03428 11 R11 -0.00059 -0.00030 0.00895 0.04593 12 R12 0.03739 -0.01094 0.00820 0.05130 13 R13 0.00134 -0.00067 -0.00756 0.05960 14 R14 0.00291 -0.00005 -0.00229 0.06675 15 R15 0.00373 -0.00059 0.00175 0.06857 16 R16 -0.30468 0.02375 -0.00070 0.07583 17 A1 -0.03424 -0.04384 0.00140 0.08027 18 A2 -0.00616 0.01135 0.00812 0.08478 19 A3 0.02534 0.03411 -0.03953 0.08950 20 A4 -0.01793 -0.02680 0.01090 0.11289 21 A5 0.00127 0.01451 -0.03757 0.11839 22 A6 0.01719 0.01212 -0.01571 0.14909 23 A7 -0.01145 -0.00104 -0.05406 0.15471 24 A8 -0.13519 -0.31560 0.00191 0.15823 25 A9 0.01497 0.04438 0.00485 0.16039 26 A10 0.00627 -0.01107 -0.01053 0.16215 27 A11 -0.13000 -0.07919 0.00540 0.16685 28 A12 0.03901 0.08163 0.00841 0.31523 29 A13 -0.10211 0.01016 0.00751 0.34335 30 A14 0.01296 -0.01263 0.00379 0.34410 31 A15 0.00294 -0.00131 -0.00643 0.34435 32 A16 0.00483 0.02493 -0.00400 0.34437 33 A17 0.02124 -0.02553 -0.00019 0.34440 34 A18 0.00484 0.00145 -0.00270 0.34442 35 A19 0.00676 0.02570 0.00034 0.34535 36 A20 0.00308 -0.01676 0.00068 0.34573 37 A21 -0.00891 -0.00939 -0.00827 0.34686 38 A22 -0.00262 0.01128 -0.01751 0.36413 39 A23 -0.03693 -0.00277 -0.01732 0.37567 40 A24 -0.00989 0.00292 0.00176 0.43001 41 A25 0.01409 0.00086 -0.00650 0.44416 42 A26 -0.03239 -0.04680 -0.03941 0.53358 43 A27 0.00319 -0.01406 0.000001000.00000 44 A28 0.09278 -0.00644 0.000001000.00000 45 A29 0.00147 0.00065 0.000001000.00000 46 A30 0.00459 -0.01744 0.000001000.00000 47 D1 -0.31444 0.05981 0.000001000.00000 48 D2 -0.32191 0.06097 0.000001000.00000 49 D3 -0.05575 -0.00573 0.000001000.00000 50 D4 -0.06322 -0.00457 0.000001000.00000 51 D5 0.03826 -0.02251 0.000001000.00000 52 D6 0.22127 0.56164 0.000001000.00000 53 D7 -0.13216 -0.09418 0.000001000.00000 54 D8 0.04500 -0.02363 0.000001000.00000 55 D9 0.22801 0.56052 0.000001000.00000 56 D10 -0.12542 -0.09530 0.000001000.00000 57 D11 -0.01230 0.05987 0.000001000.00000 58 D12 -0.03016 0.08826 0.000001000.00000 59 D13 -0.01850 0.08437 0.000001000.00000 60 D14 -0.14803 -0.25699 0.000001000.00000 61 D15 -0.16589 -0.22861 0.000001000.00000 62 D16 -0.15423 -0.23249 0.000001000.00000 63 D17 0.18385 0.06670 0.000001000.00000 64 D18 0.16600 0.09509 0.000001000.00000 65 D19 0.17765 0.09120 0.000001000.00000 66 D20 -0.02470 -0.02106 0.000001000.00000 67 D21 -0.03143 -0.01641 0.000001000.00000 68 D22 0.01265 -0.01113 0.000001000.00000 69 D23 0.00592 -0.00649 0.000001000.00000 70 D24 -0.08876 -0.01484 0.000001000.00000 71 D25 -0.09550 -0.01019 0.000001000.00000 72 D26 -0.00327 -0.00728 0.000001000.00000 73 D27 -0.11329 0.01870 0.000001000.00000 74 D28 0.00439 -0.01250 0.000001000.00000 75 D29 -0.10564 0.01347 0.000001000.00000 76 D30 -0.00366 -0.01601 0.000001000.00000 77 D31 -0.01113 -0.01485 0.000001000.00000 78 D32 -0.04425 0.01203 0.000001000.00000 79 D33 -0.06980 0.00206 0.000001000.00000 80 D34 -0.06127 0.00493 0.000001000.00000 81 D35 -0.10809 0.01408 0.000001000.00000 82 D36 -0.13363 0.00410 0.000001000.00000 83 D37 -0.12510 0.00698 0.000001000.00000 84 D38 0.23882 -0.02613 0.000001000.00000 85 D39 0.21327 -0.03611 0.000001000.00000 86 D40 0.22180 -0.03324 0.000001000.00000 87 D41 -0.05424 -0.00691 0.000001000.00000 88 D42 -0.04659 -0.01213 0.000001000.00000 RFO step: Lambda0=4.202379767D-02 Lambda=-8.33074087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 SLEqS1 Cycle: 46 Max:0.739828E-01 RMS: 829.503 Conv:0.367869E-02 Iteration 1 RMS(Cart)= 0.03732045 RMS(Int)= 0.03419423 New curvilinear step failed, DQL= 4.43D+00 SP=-4.28D-02. SLEqS1 Cycle: 46 Max:0.703493E-01 RMS: 829.502 Conv:0.367871E-02 Iteration 1 RMS(Cart)= 0.03366511 RMS(Int)= 0.02762069 New curvilinear step failed, DQL= 4.43D+00 SP=-5.39D-02. SLEqS1 Cycle: 46 Max:0.629128E-01 RMS: 829.500 Conv:0.367874E-02 Iteration 1 RMS(Cart)= 0.02973461 RMS(Int)= 0.02133992 New curvilinear step failed, DQL= 4.43D+00 SP=-6.21D-02. SLEqS1 Cycle: 46 Max:0.552084E-01 RMS: 829.498 Conv:0.367877E-02 Iteration 1 RMS(Cart)= 0.02561240 RMS(Int)= 0.01549493 SLEqS1 Cycle: 21 Max:0.662194E-01 RMS: 384.618 Conv:0.142038E-02 Iteration 2 RMS(Cart)= 0.00579054 RMS(Int)= 0.00714750 New curvilinear step failed, DQL= 4.44D+00 SP=-4.44D-02. SLEqS1 Cycle: 46 Max:0.460864E-01 RMS: 829.497 Conv:0.367880E-02 Iteration 1 RMS(Cart)= 0.02190550 RMS(Int)= 0.01002448 New curvilinear step failed, DQL= 4.43D+00 SP=-9.85D-02. SLEqS1 Cycle: 46 Max:0.372487E-01 RMS: 818.550 Conv:0.363027E-02 Iteration 1 RMS(Cart)= 0.01819551 RMS(Int)= 0.00637864 New curvilinear step failed, DQL= 4.44D+00 SP=-1.19D-01. SLEqS1 Cycle: 46 Max:0.313098E-01 RMS: 693.527 Conv:0.307580E-02 Iteration 1 RMS(Cart)= 0.01478270 RMS(Int)= 0.00495499 New curvilinear step failed, DQL= 4.44D+00 SP=-9.73D-02. SLEqS1 Cycle: 46 Max:0.234824E-01 RMS: 520.145 Conv:0.230685E-02 Iteration 1 RMS(Cart)= 0.01124904 RMS(Int)= 0.00364251 New curvilinear step failed, DQL= 4.44D+00 SP=-9.82D-02. SLEqS1 Cycle: 46 Max:0.156549E-01 RMS: 346.763 Conv:0.153790E-02 Iteration 1 RMS(Cart)= 0.00761009 RMS(Int)= 0.00238628 New curvilinear step failed, DQL= 4.44D+00 SP=-9.87D-02. SLEqS1 Cycle: 46 Max:0.782746E-02 RMS: 173.382 Conv:0.768950E-03 Iteration 1 RMS(Cart)= 0.00386131 RMS(Int)= 0.00117696 New curvilinear step failed, DQL= 4.44D+00 SP=-9.86D-02. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.04526618 RMS(Int)= 0.47754778 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.10492216 RMS(Int)= 0.43735615 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60879 0.00179 0.00000 -0.00736 -0.00622 2.60257 R2 2.04413 -0.00103 0.00000 -0.01009 -0.00341 2.04072 R3 2.12002 0.00596 0.00000 0.00463 0.00611 2.12613 R4 2.56004 -0.00546 0.00000 0.00003 0.00067 2.56071 R5 2.02502 -0.00201 0.00000 0.00100 0.00243 2.02745 R6 5.16768 0.01169 0.00000 -0.03305 -0.03263 5.13505 R7 2.04457 0.00024 0.00000 -0.00468 -0.00149 2.04308 R8 2.13130 0.01033 0.00000 0.01318 0.01773 2.14903 R9 2.62277 -0.01243 0.00000 0.02072 0.02517 2.64794 R10 2.03901 -0.00317 0.00000 -0.00494 -0.00297 2.03604 R11 2.03307 -0.00416 0.00000 -0.00542 -0.00359 2.02948 R12 2.66819 -0.02562 0.00000 -0.04769 -0.04761 2.62058 R13 2.03658 -0.00641 0.00000 0.00036 0.00145 2.03803 R14 2.04074 -0.00339 0.00000 -0.00451 -0.00348 2.03726 R15 2.03638 -0.00457 0.00000 -0.00599 -0.00345 2.03293 R16 4.93822 0.02930 0.00000 0.20501 0.20523 5.14344 A1 2.95746 -0.03838 0.00000 -0.08547 -0.08569 2.87178 A2 1.94479 -0.00225 0.00000 -0.00597 -0.00537 1.93942 A3 1.37279 0.03994 0.00000 0.08806 0.08702 1.45980 A4 2.19807 0.00131 0.00000 -0.02102 -0.02110 2.17697 A5 2.02183 -0.00016 0.00000 0.01153 0.01146 2.03330 A6 2.05913 -0.00188 0.00000 0.00477 0.00355 2.06269 A7 1.47349 0.00576 0.00000 0.02184 0.02182 1.49531 A8 3.14152 -0.04315 0.00000 0.05364 -0.05355 3.08797 A9 1.95494 -0.00100 0.00000 -0.04322 -0.04332 1.91162 A10 1.66810 -0.00741 0.00000 -0.01976 -0.02058 1.64752 A11 2.68132 -0.01227 0.00000 -0.04705 -0.05041 2.63091 A12 1.18668 0.01822 0.00000 0.02179 0.01929 1.20597 A13 1.42834 0.00867 0.00000 0.05428 0.05357 1.48191 A14 1.82611 -0.01350 0.00000 -0.02622 -0.02617 1.79994 A15 1.77240 -0.00014 0.00000 -0.03317 -0.03312 1.73928 A16 2.05552 0.00295 0.00000 -0.01695 -0.01582 2.03970 A17 2.15870 -0.00500 0.00000 0.00828 0.00899 2.16769 A18 2.01526 0.00342 0.00000 0.01011 0.00853 2.02379 A19 2.16232 0.00725 0.00000 -0.02267 -0.02375 2.13857 A20 2.05899 -0.00557 0.00000 0.02377 0.02440 2.08338 A21 2.05276 -0.00223 0.00000 -0.00581 -0.00584 2.04692 A22 2.03311 -0.00295 0.00000 -0.00404 -0.00406 2.02905 A23 2.13102 0.00235 0.00000 0.02632 0.02575 2.15677 A24 2.01134 0.00340 0.00000 0.01122 0.00943 2.02077 A25 1.36591 -0.00392 0.00000 -0.01519 -0.01539 1.35052 A26 1.59794 -0.03404 0.00000 -0.06845 -0.06827 1.52967 A27 2.96826 0.00586 0.00000 0.01684 0.01475 2.98301 A28 1.62656 0.01227 0.00000 -0.00053 -0.00044 1.62612 A29 1.80593 -0.01103 0.00000 -0.03494 -0.03479 1.77114 A30 1.72025 -0.00743 0.00000 -0.03311 -0.03371 1.68654 D1 1.63578 0.00744 0.00000 0.00592 -0.00411 1.63167 D2 -1.40552 0.01643 0.00000 0.06234 0.05219 -1.35333 D3 -1.19825 -0.01027 0.00000 0.00142 0.00189 -1.19637 D4 2.04364 -0.00127 0.00000 0.05784 0.05818 2.10182 D5 -1.85937 0.00172 0.00000 0.02006 0.01949 -1.83988 D6 2.89127 0.00454 0.00000 -0.38944 -3.13524 -0.24397 D7 0.90992 -0.01032 0.00000 -0.05653 -0.05585 0.85408 D8 1.18000 -0.00735 0.00000 -0.03713 -0.03730 1.14269 D9 -0.35255 -0.00453 0.00000 -0.44664 3.09115 2.73860 D10 -2.33389 -0.01940 0.00000 -0.11372 -0.11264 -2.44653 D11 -0.13120 0.00811 0.00000 -0.01685 -0.01752 -0.14873 D12 1.90531 0.01346 0.00000 -0.02166 -0.02197 1.88334 D13 -2.27549 0.01190 0.00000 -0.03476 -0.03511 -2.31059 D14 3.01032 -0.03521 0.00000 0.03701 0.03632 3.04664 D15 -1.23636 -0.02986 0.00000 0.03220 0.03188 -1.20448 D16 0.86603 -0.03142 0.00000 0.01910 0.01874 0.88477 D17 -2.41066 0.01568 0.00000 0.12164 0.10778 -2.30289 D18 -0.37415 0.02104 0.00000 0.11682 0.10333 -0.27082 D19 1.72824 0.01948 0.00000 0.10372 0.09019 1.81843 D20 1.63244 -0.01644 0.00000 -0.02857 -0.02627 1.60617 D21 -1.36076 -0.01171 0.00000 0.00981 0.01128 -1.34949 D22 -0.15281 -0.00548 0.00000 -0.02703 -0.02389 -0.17670 D23 3.13717 -0.00075 0.00000 0.01135 0.01366 -3.13235 D24 -2.93190 -0.01072 0.00000 -0.03342 -0.03084 -2.96274 D25 0.35808 -0.00599 0.00000 0.00495 0.00671 0.36479 D26 0.22197 0.00453 0.00000 0.03686 0.03521 0.25718 D27 2.85822 0.01151 0.00000 0.11258 0.11182 2.97004 D28 -3.06752 -0.00045 0.00000 0.00094 0.00083 -3.06669 D29 -0.43127 0.00653 0.00000 0.07666 0.07744 -0.35383 D30 1.90359 -0.01102 0.00000 -0.01672 -0.01701 1.88658 D31 -1.13770 -0.00202 0.00000 0.03970 0.03929 -1.09841 D32 -0.04972 0.00146 0.00000 -0.01629 -0.01621 -0.06593 D33 -2.11291 0.00297 0.00000 -0.00521 -0.00560 -2.11850 D34 2.09939 0.00530 0.00000 0.00510 0.00474 2.10412 D35 3.04339 -0.00523 0.00000 -0.03447 -0.03504 3.00834 D36 0.98020 -0.00373 0.00000 -0.02338 -0.02443 0.95577 D37 -1.09069 -0.00139 0.00000 -0.01308 -0.01410 -1.10479 D38 2.87570 -0.01023 0.00000 -0.13806 -0.15356 2.72214 D39 0.81252 -0.00873 0.00000 -0.12697 -0.14295 0.66956 D40 -1.25838 -0.00640 0.00000 -0.11667 -0.13262 -1.39100 D41 -1.64151 0.01109 0.00000 0.07770 0.07566 -1.56585 D42 1.35218 0.00611 0.00000 0.04178 0.04128 1.39347 Item Value Threshold Converged? Maximum Force 0.043149 0.000450 NO RMS Force 0.013699 0.000300 NO Maximum Displacement 0.163602 0.001800 NO RMS Displacement 0.045266 0.001200 NO Predicted change in Energy= 1.991818D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864813 2.802461 0.034406 2 6 0 1.237404 1.503952 0.302338 3 6 0 1.089561 0.465663 -0.555748 4 6 0 -0.967903 -0.298148 1.046573 5 6 0 -0.513030 0.714010 1.902187 6 6 0 -1.002171 2.010571 1.849739 7 1 0 0.327990 3.736214 -0.043794 8 1 0 1.534740 1.289604 1.310661 9 1 0 0.359643 0.539176 2.511279 10 1 0 -1.915278 2.153742 1.294782 11 1 0 -0.781841 2.759921 2.589494 12 1 0 1.518994 3.256101 -0.760644 13 1 0 0.936300 -0.329464 -1.272108 14 1 0 1.496707 0.755750 -1.577193 15 1 0 -1.837593 -0.077218 0.450190 16 1 0 -0.729311 -1.338854 1.162258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377221 0.000000 3 C 2.420624 1.355070 0.000000 4 C 3.741271 2.943608 2.717351 0.000000 5 C 3.122289 2.499509 2.944727 1.401231 0.000000 6 C 2.721793 2.768900 3.542380 2.444675 1.386752 7 H 1.079902 2.435125 3.396850 4.375422 3.691595 8 H 2.089586 1.072879 2.088192 2.975554 2.207844 9 H 3.393017 2.565284 3.153545 2.146824 1.078480 10 H 3.120624 3.368468 3.911922 2.640245 2.099540 11 H 3.040026 3.299377 4.319527 3.430308 2.174949 12 H 1.125098 2.068635 2.830714 4.699296 4.204999 13 H 3.394266 2.435356 1.081151 3.000541 3.642189 14 H 2.680591 2.039529 1.137219 3.750887 4.018317 15 H 3.970948 3.460862 3.142429 1.077424 2.118679 16 H 4.578622 3.562159 3.084822 1.073954 2.192834 6 7 8 9 10 6 C 0.000000 7 H 2.886631 0.000000 8 H 2.691899 3.045767 0.000000 9 H 2.111203 4.092732 1.839967 0.000000 10 H 1.078072 3.054219 3.556629 3.043346 0.000000 11 H 1.075782 3.019781 3.027176 2.498162 1.824393 12 H 3.836889 1.470671 2.856163 4.408090 4.151409 13 H 4.356531 4.290517 3.106478 3.924422 4.570200 14 H 4.422989 3.549701 2.937030 4.249168 4.673785 15 H 2.648684 4.413166 3.739150 3.075041 2.386745 16 H 3.430121 5.322477 3.472282 2.555910 3.690841 11 12 13 14 15 11 H 0.000000 12 H 4.094321 0.000000 13 H 5.235291 3.668433 0.000000 14 H 5.154587 2.630400 1.258897 0.000000 15 H 3.706830 4.883013 3.274816 3.990197 0.000000 16 H 4.340474 5.464983 3.117574 4.104524 1.824021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.555600 -1.046895 -0.195087 2 6 0 -1.136727 0.081444 0.474341 3 6 0 -1.165670 1.336756 -0.035137 4 6 0 1.526195 1.071970 -0.295423 5 6 0 1.355127 -0.110394 0.436834 6 6 0 1.150210 -1.340362 -0.170017 7 1 0 -1.602898 -1.945776 -0.791714 8 1 0 -0.628344 -0.075708 1.405964 9 1 0 1.208899 -0.055200 1.503929 10 1 0 1.369904 -1.394623 -1.224070 11 1 0 1.168786 -2.276003 0.360585 12 1 0 -2.671125 -1.040793 -0.341412 13 1 0 -1.197457 2.315157 -0.494057 14 1 0 -2.190434 1.541392 -0.483748 15 1 0 1.660356 0.970501 -1.359636 16 1 0 1.841103 2.005939 0.131086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567880 2.9735792 2.0281737 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4024894189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.230561834 A.U. after 17 cycles Convg = 0.3696D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061221706 0.060363142 -0.087779113 2 6 0.012042185 -0.013995058 0.080961035 3 6 0.047388514 0.011632165 -0.113112260 4 6 -0.004582969 0.022853323 0.008968226 5 6 -0.018626786 0.001967303 -0.002877927 6 6 -0.022877186 -0.030739780 0.005372729 7 1 -0.014972712 -0.004553792 0.079045892 8 1 -0.023797357 -0.004122649 0.003863375 9 1 -0.012180196 -0.007092085 0.005788146 10 1 0.003652475 0.005220319 -0.001030130 11 1 0.010324671 -0.000506200 -0.007608659 12 1 -0.017991061 -0.043304421 -0.038096616 13 1 -0.002073648 -0.063585408 0.071189820 14 1 -0.029440625 0.063153910 -0.001233762 15 1 0.003192914 -0.002183287 -0.001609578 16 1 0.008720075 0.004892517 -0.001841177 ------------------------------------------------------------------- Cartesian Forces: Max 0.113112260 RMS 0.036776680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044671811 RMS 0.012975744 Search for a saddle point. Step number 8 out of a maximum of 98 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 --- -0.01250 -0.00588 -0.00240 0.00664 0.01575 Eigenvalues --- 0.01614 0.02083 0.02636 0.02998 0.03439 Eigenvalues --- 0.04631 0.05323 0.05916 0.06676 0.06891 Eigenvalues --- 0.07246 0.07724 0.07938 0.08342 0.10883 Eigenvalues --- 0.11116 0.14891 0.15187 0.15572 0.15859 Eigenvalues --- 0.16157 0.16604 0.31488 0.34333 0.34409 Eigenvalues --- 0.34435 0.34437 0.34440 0.34442 0.34535 Eigenvalues --- 0.34572 0.34684 0.36453 0.37620 0.43049 Eigenvalues --- 0.44442 0.532881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 D39 D38 D40 R6 1 0.40734 -0.39935 -0.39873 -0.39740 -0.28667 D27 D29 A13 D41 A28 1 0.19889 0.17521 0.15222 0.11567 -0.11351 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02212 -0.02362 0.04267 -0.01250 2 R2 0.00145 -0.01298 0.04325 -0.00588 3 R3 0.00289 -0.00518 -0.02245 -0.00240 4 R4 -0.00358 0.02223 0.00266 0.00664 5 R5 -0.00062 -0.00303 -0.00138 0.01575 6 R6 0.29581 -0.28667 0.01508 0.01614 7 R7 -0.00223 -0.00240 0.00473 0.02083 8 R8 -0.00046 -0.00014 -0.03189 0.02636 9 R9 -0.05640 0.09287 -0.01936 0.02998 10 R10 -0.00210 -0.00098 -0.00894 0.03439 11 R11 -0.00278 0.00119 0.00964 0.04631 12 R12 0.02724 -0.08537 0.00960 0.05323 13 R13 -0.00044 0.00312 -0.01109 0.05916 14 R14 0.00108 0.00060 0.00227 0.06676 15 R15 0.00158 -0.00026 -0.02162 0.06891 16 R16 -0.27529 0.40734 0.05575 0.07246 17 A1 0.00825 -0.02285 -0.01259 0.07724 18 A2 -0.04882 0.02774 -0.00161 0.07938 19 A3 0.02156 -0.00811 -0.01354 0.08342 20 A4 -0.02054 -0.02825 0.00251 0.10883 21 A5 -0.00053 0.03047 -0.02193 0.11116 22 A6 0.02170 -0.00527 -0.03221 0.14891 23 A7 -0.02664 0.00640 -0.00237 0.15187 24 A8 0.12262 0.09499 0.04194 0.15572 25 A9 -0.01181 -0.01560 -0.00015 0.15859 26 A10 0.00824 -0.01021 0.00970 0.16157 27 A11 -0.12926 -0.02646 0.00273 0.16604 28 A12 0.07122 0.05722 0.00609 0.31488 29 A13 -0.08251 0.15222 0.00625 0.34333 30 A14 -0.00048 -0.00996 -0.00089 0.34409 31 A15 -0.00567 -0.03767 -0.00349 0.34435 32 A16 0.00010 -0.03335 -0.00172 0.34437 33 A17 0.02262 -0.00273 0.00027 0.34440 34 A18 0.00838 -0.00045 -0.00096 0.34442 35 A19 -0.00344 0.00143 0.00076 0.34535 36 A20 0.00777 0.05396 -0.00200 0.34572 37 A21 -0.00475 -0.05998 -0.00336 0.34684 38 A22 -0.00060 0.03443 -0.01362 0.36453 39 A23 -0.02919 0.02236 -0.00911 0.37620 40 A24 -0.00748 0.00804 0.00917 0.43049 41 A25 0.01792 0.00301 -0.00127 0.44442 42 A26 0.01031 -0.02890 -0.02836 0.53288 43 A27 0.04858 -0.05818 0.000001000.00000 44 A28 0.09426 -0.11351 0.000001000.00000 45 A29 -0.00667 -0.03372 0.000001000.00000 46 A30 -0.00066 -0.00781 0.000001000.00000 47 D1 -0.29822 0.04898 0.000001000.00000 48 D2 -0.30514 0.07221 0.000001000.00000 49 D3 -0.04943 0.07932 0.000001000.00000 50 D4 -0.05635 0.10255 0.000001000.00000 51 D5 0.03432 -0.00472 0.000001000.00000 52 D6 -0.26023 -0.03884 0.000001000.00000 53 D7 -0.14528 -0.04108 0.000001000.00000 54 D8 0.03944 -0.02542 0.000001000.00000 55 D9 -0.25512 -0.05954 0.000001000.00000 56 D10 -0.14016 -0.06179 0.000001000.00000 57 D11 -0.01567 0.03415 0.000001000.00000 58 D12 -0.03342 0.03263 0.000001000.00000 59 D13 -0.02661 0.01510 0.000001000.00000 60 D14 -0.13819 -0.06109 0.000001000.00000 61 D15 -0.15593 -0.06260 0.000001000.00000 62 D16 -0.14913 -0.08014 0.000001000.00000 63 D17 0.20789 0.08571 0.000001000.00000 64 D18 0.19014 0.08419 0.000001000.00000 65 D19 0.19695 0.06666 0.000001000.00000 66 D20 -0.04005 0.01871 0.000001000.00000 67 D21 -0.03691 0.05440 0.000001000.00000 68 D22 0.00167 -0.04549 0.000001000.00000 69 D23 0.00480 -0.00979 0.000001000.00000 70 D24 -0.10231 0.07570 0.000001000.00000 71 D25 -0.09917 0.11139 0.000001000.00000 72 D26 0.00890 0.02446 0.000001000.00000 73 D27 -0.09140 0.19889 0.000001000.00000 74 D28 0.00709 0.00079 0.000001000.00000 75 D29 -0.09321 0.17521 0.000001000.00000 76 D30 0.00942 -0.00797 0.000001000.00000 77 D31 0.00250 0.01525 0.000001000.00000 78 D32 -0.04003 0.01176 0.000001000.00000 79 D33 -0.06262 0.01114 0.000001000.00000 80 D34 -0.05299 0.01309 0.000001000.00000 81 D35 -0.11759 0.02084 0.000001000.00000 82 D36 -0.14018 0.02022 0.000001000.00000 83 D37 -0.13055 0.02217 0.000001000.00000 84 D38 0.21083 -0.39873 0.000001000.00000 85 D39 0.18824 -0.39935 0.000001000.00000 86 D40 0.19788 -0.39740 0.000001000.00000 87 D41 -0.03282 0.11567 0.000001000.00000 88 D42 -0.03463 0.09200 0.000001000.00000 RFO step: Lambda0=3.687279865D-02 Lambda=-8.75665772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.00558290 RMS(Int)= 0.05040687 Iteration 2 RMS(Cart)= 0.00191649 RMS(Int)= 0.04847392 Iteration 3 RMS(Cart)= 0.00173709 RMS(Int)= 0.04672147 Iteration 4 RMS(Cart)= 0.00158484 RMS(Int)= 0.04512227 Iteration 5 RMS(Cart)= 0.00145415 RMS(Int)= 0.04365466 Iteration 6 RMS(Cart)= 0.00134085 RMS(Int)= 0.04230116 Iteration 7 RMS(Cart)= 0.00124179 RMS(Int)= 0.04104749 Iteration 8 RMS(Cart)= 0.00115451 RMS(Int)= 0.03988178 Iteration 9 RMS(Cart)= 0.00107711 RMS(Int)= 0.03879412 Iteration 10 RMS(Cart)= 0.00100804 RMS(Int)= 0.03777612 Iteration 11 RMS(Cart)= 0.00094609 RMS(Int)= 0.03682061 Iteration 12 RMS(Cart)= 0.00089024 RMS(Int)= 0.03592146 Iteration 13 RMS(Cart)= 0.00083967 RMS(Int)= 0.03507334 Iteration 14 RMS(Cart)= 0.00079370 RMS(Int)= 0.03427164 Iteration 15 RMS(Cart)= 0.00075176 RMS(Int)= 0.03351228 Iteration 16 RMS(Cart)= 0.00071335 RMS(Int)= 0.03279172 Iteration 17 RMS(Cart)= 0.00067807 RMS(Int)= 0.03210679 Iteration 18 RMS(Cart)= 0.00064558 RMS(Int)= 0.03145469 Iteration 19 RMS(Cart)= 0.00061556 RMS(Int)= 0.03083292 Iteration 20 RMS(Cart)= 0.00058777 RMS(Int)= 0.03023924 Iteration 21 RMS(Cart)= 0.00056197 RMS(Int)= 0.02967163 Iteration 22 RMS(Cart)= 0.00053797 RMS(Int)= 0.02912829 Iteration 23 RMS(Cart)= 0.00051559 RMS(Int)= 0.02860757 Iteration 24 RMS(Cart)= 0.00049469 RMS(Int)= 0.02810798 Iteration 25 RMS(Cart)= 0.00047514 RMS(Int)= 0.02762817 Iteration 26 RMS(Cart)= 0.00045680 RMS(Int)= 0.02716690 Iteration 27 RMS(Cart)= 0.00043959 RMS(Int)= 0.02672304 Iteration 28 RMS(Cart)= 0.00042340 RMS(Int)= 0.02629556 Iteration 29 RMS(Cart)= 0.00040815 RMS(Int)= 0.02588351 Iteration 30 RMS(Cart)= 0.00039377 RMS(Int)= 0.02548600 Iteration 31 RMS(Cart)= 0.00038019 RMS(Int)= 0.02510223 Iteration 32 RMS(Cart)= 0.00036735 RMS(Int)= 0.02473146 Iteration 33 RMS(Cart)= 0.00035519 RMS(Int)= 0.02437300 Iteration 34 RMS(Cart)= 0.00034367 RMS(Int)= 0.02402620 Iteration 35 RMS(Cart)= 0.00033273 RMS(Int)= 0.02369047 Iteration 36 RMS(Cart)= 0.00032234 RMS(Int)= 0.02336525 Iteration 37 RMS(Cart)= 0.00031246 RMS(Int)= 0.02305004 Iteration 38 RMS(Cart)= 0.00030306 RMS(Int)= 0.02274435 Iteration 39 RMS(Cart)= 0.00029410 RMS(Int)= 0.02244773 Iteration 40 RMS(Cart)= 0.00028555 RMS(Int)= 0.02215976 Iteration 41 RMS(Cart)= 0.00027740 RMS(Int)= 0.02188004 Iteration 42 RMS(Cart)= 0.00026961 RMS(Int)= 0.02160822 Iteration 43 RMS(Cart)= 0.00026216 RMS(Int)= 0.02134393 Iteration 44 RMS(Cart)= 0.00025504 RMS(Int)= 0.02108687 Iteration 45 RMS(Cart)= 0.00024821 RMS(Int)= 0.02083671 Iteration 46 RMS(Cart)= 0.00024168 RMS(Int)= 0.02059317 Iteration 47 RMS(Cart)= 0.00023541 RMS(Int)= 0.02035598 Iteration 48 RMS(Cart)= 0.00022939 RMS(Int)= 0.02012488 Iteration 49 RMS(Cart)= 0.00022362 RMS(Int)= 0.01989963 Iteration 50 RMS(Cart)= 0.00021807 RMS(Int)= 0.01968000 Iteration 51 RMS(Cart)= 0.00021274 RMS(Int)= 0.01946577 Iteration 52 RMS(Cart)= 0.00020761 RMS(Int)= 0.01925673 Iteration 53 RMS(Cart)= 0.00020267 RMS(Int)= 0.01905270 Iteration 54 RMS(Cart)= 0.00019791 RMS(Int)= 0.01885348 Iteration 55 RMS(Cart)= 0.00019333 RMS(Int)= 0.01865891 Iteration 56 RMS(Cart)= 0.00018891 RMS(Int)= 0.01846880 Iteration 57 RMS(Cart)= 0.00018465 RMS(Int)= 0.01828301 Iteration 58 RMS(Cart)= 0.00018054 RMS(Int)= 0.01810139 Iteration 59 RMS(Cart)= 0.00017657 RMS(Int)= 0.01792378 Iteration 60 RMS(Cart)= 0.00017274 RMS(Int)= 0.01775006 Iteration 61 RMS(Cart)= 0.00016903 RMS(Int)= 0.01758008 Iteration 62 RMS(Cart)= 0.00016545 RMS(Int)= 0.01741374 Iteration 63 RMS(Cart)= 0.00016198 RMS(Int)= 0.01725090 Iteration 64 RMS(Cart)= 0.00015863 RMS(Int)= 0.01709146 Iteration 65 RMS(Cart)= 0.00015538 RMS(Int)= 0.01693530 Iteration 66 RMS(Cart)= 0.00015224 RMS(Int)= 0.01678233 Iteration 67 RMS(Cart)= 0.00014919 RMS(Int)= 0.01663244 Iteration 68 RMS(Cart)= 0.00014624 RMS(Int)= 0.01648553 Iteration 69 RMS(Cart)= 0.00014338 RMS(Int)= 0.01634152 Iteration 70 RMS(Cart)= 0.00014060 RMS(Int)= 0.01620032 Iteration 71 RMS(Cart)= 0.00013790 RMS(Int)= 0.01606185 Iteration 72 RMS(Cart)= 0.00013528 RMS(Int)= 0.01592602 Iteration 73 RMS(Cart)= 0.00013274 RMS(Int)= 0.01579275 Iteration 74 RMS(Cart)= 0.00013027 RMS(Int)= 0.01566198 Iteration 75 RMS(Cart)= 0.00012787 RMS(Int)= 0.01553363 Iteration 76 RMS(Cart)= 0.00012554 RMS(Int)= 0.01540763 Iteration 77 RMS(Cart)= 0.00001091 RMS(Int)= 0.01539672 Iteration 78 RMS(Cart)= 0.00001088 RMS(Int)= 0.01538583 Iteration 79 RMS(Cart)= 0.00001086 RMS(Int)= 0.01537497 Iteration 80 RMS(Cart)= 0.00001083 RMS(Int)= 0.01536413 Iteration 81 RMS(Cart)= 0.00001080 RMS(Int)= 0.01535332 Iteration 82 RMS(Cart)= 0.00001078 RMS(Int)= 0.01534254 Iteration 83 RMS(Cart)= 0.00001075 RMS(Int)= 0.01533178 Iteration 84 RMS(Cart)= 0.00001073 RMS(Int)= 0.01532105 Iteration 85 RMS(Cart)= 0.00001070 RMS(Int)= 0.01531035 Iteration 86 RMS(Cart)= 0.00001067 RMS(Int)= 0.01529967 Iteration 87 RMS(Cart)= 0.00001065 RMS(Int)= 0.01528901 Iteration 88 RMS(Cart)= 0.00001062 RMS(Int)= 0.01527839 Iteration 89 RMS(Cart)= 0.00001060 RMS(Int)= 0.01526778 Iteration 90 RMS(Cart)= 0.00001057 RMS(Int)= 0.01525721 Iteration 91 RMS(Cart)= 0.00001055 RMS(Int)= 0.01524665 Iteration 92 RMS(Cart)= 0.00001052 RMS(Int)= 0.01523613 Iteration 93 RMS(Cart)= 0.00001050 RMS(Int)= 0.01522562 Iteration 94 RMS(Cart)= 0.00001047 RMS(Int)= 0.01521515 Iteration 95 RMS(Cart)= 0.00001045 RMS(Int)= 0.01520470 Iteration 96 RMS(Cart)= 0.00001042 RMS(Int)= 0.01519427 Iteration 97 RMS(Cart)= 0.00001040 RMS(Int)= 0.01518387 Iteration 98 RMS(Cart)= 0.00001038 RMS(Int)= 0.01517349 Iteration 99 RMS(Cart)= 0.00001035 RMS(Int)= 0.01516314 Iteration100 RMS(Cart)= 0.00001033 RMS(Int)= 0.01515281 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00502461 RMS(Int)= 0.04537164 Iteration 2 RMS(Cart)= 0.00157305 RMS(Int)= 0.04378626 Iteration 3 RMS(Cart)= 0.00143619 RMS(Int)= 0.04233847 Iteration 4 RMS(Cart)= 0.00131886 RMS(Int)= 0.04100870 Iteration 5 RMS(Cart)= 0.00121724 RMS(Int)= 0.03978117 Iteration 6 RMS(Cart)= 0.00112844 RMS(Int)= 0.03864301 Iteration 7 RMS(Cart)= 0.00105023 RMS(Int)= 0.03758358 Iteration 8 RMS(Cart)= 0.00098087 RMS(Int)= 0.03659399 Iteration 9 RMS(Cart)= 0.00091899 RMS(Int)= 0.03566674 Iteration 10 RMS(Cart)= 0.00086346 RMS(Int)= 0.03479542 Iteration 11 RMS(Cart)= 0.00081340 RMS(Int)= 0.03397455 Iteration 12 RMS(Cart)= 0.00076805 RMS(Int)= 0.03319940 Iteration 13 RMS(Cart)= 0.00072680 RMS(Int)= 0.03246583 Iteration 14 RMS(Cart)= 0.00068914 RMS(Int)= 0.03177023 Iteration 15 RMS(Cart)= 0.00065464 RMS(Int)= 0.03110943 Iteration 16 RMS(Cart)= 0.00062293 RMS(Int)= 0.03048061 Iteration 17 RMS(Cart)= 0.00059370 RMS(Int)= 0.02988128 Iteration 18 RMS(Cart)= 0.00056668 RMS(Int)= 0.02930921 Iteration 19 RMS(Cart)= 0.00054165 RMS(Int)= 0.02876241 Iteration 20 RMS(Cart)= 0.00051839 RMS(Int)= 0.02823909 Iteration 21 RMS(Cart)= 0.00049673 RMS(Int)= 0.02773763 Iteration 22 RMS(Cart)= 0.00047653 RMS(Int)= 0.02725656 Iteration 23 RMS(Cart)= 0.00045765 RMS(Int)= 0.02679457 Iteration 24 RMS(Cart)= 0.00043996 RMS(Int)= 0.02635043 Iteration 25 RMS(Cart)= 0.00042337 RMS(Int)= 0.02592305 Iteration 26 RMS(Cart)= 0.00040778 RMS(Int)= 0.02551142 Iteration 27 RMS(Cart)= 0.00039310 RMS(Int)= 0.02511462 Iteration 28 RMS(Cart)= 0.00037927 RMS(Int)= 0.02473180 Iteration 29 RMS(Cart)= 0.00036621 RMS(Int)= 0.02436216 Iteration 30 RMS(Cart)= 0.00035387 RMS(Int)= 0.02400500 Iteration 31 RMS(Cart)= 0.00034219 RMS(Int)= 0.02365964 Iteration 32 RMS(Cart)= 0.00033113 RMS(Int)= 0.02332546 Iteration 33 RMS(Cart)= 0.00032063 RMS(Int)= 0.02300189 Iteration 34 RMS(Cart)= 0.00031066 RMS(Int)= 0.02268840 Iteration 35 RMS(Cart)= 0.00030118 RMS(Int)= 0.02238449 Iteration 36 RMS(Cart)= 0.00029217 RMS(Int)= 0.02208970 Iteration 37 RMS(Cart)= 0.00028358 RMS(Int)= 0.02180360 Iteration 38 RMS(Cart)= 0.00027538 RMS(Int)= 0.02152578 Iteration 39 RMS(Cart)= 0.00026757 RMS(Int)= 0.02125586 Iteration 40 RMS(Cart)= 0.00026010 RMS(Int)= 0.02099349 Iteration 41 RMS(Cart)= 0.00025297 RMS(Int)= 0.02073835 Iteration 42 RMS(Cart)= 0.00024614 RMS(Int)= 0.02049010 Iteration 43 RMS(Cart)= 0.00023960 RMS(Int)= 0.02024847 Iteration 44 RMS(Cart)= 0.00023334 RMS(Int)= 0.02001317 Iteration 45 RMS(Cart)= 0.00022733 RMS(Int)= 0.01978395 Iteration 46 RMS(Cart)= 0.00022157 RMS(Int)= 0.01956056 Iteration 47 RMS(Cart)= 0.00021604 RMS(Int)= 0.01934276 Iteration 48 RMS(Cart)= 0.00021073 RMS(Int)= 0.01913034 Iteration 49 RMS(Cart)= 0.00020562 RMS(Int)= 0.01892309 Iteration 50 RMS(Cart)= 0.00020071 RMS(Int)= 0.01872081 Iteration 51 RMS(Cart)= 0.00019598 RMS(Int)= 0.01852332 Iteration 52 RMS(Cart)= 0.00019142 RMS(Int)= 0.01833043 Iteration 53 RMS(Cart)= 0.00018703 RMS(Int)= 0.01814199 Iteration 54 RMS(Cart)= 0.00018280 RMS(Int)= 0.01795783 Iteration 55 RMS(Cart)= 0.00017872 RMS(Int)= 0.01777779 Iteration 56 RMS(Cart)= 0.00017479 RMS(Int)= 0.01760174 Iteration 57 RMS(Cart)= 0.00017099 RMS(Int)= 0.01742954 Iteration 58 RMS(Cart)= 0.00016731 RMS(Int)= 0.01726106 Iteration 59 RMS(Cart)= 0.00016377 RMS(Int)= 0.01709617 Iteration 60 RMS(Cart)= 0.00016033 RMS(Int)= 0.01693475 Iteration 61 RMS(Cart)= 0.00015702 RMS(Int)= 0.01677669 Iteration 62 RMS(Cart)= 0.00015381 RMS(Int)= 0.01662188 Iteration 63 RMS(Cart)= 0.00015070 RMS(Int)= 0.01647021 Iteration 64 RMS(Cart)= 0.00014769 RMS(Int)= 0.01632160 Iteration 65 RMS(Cart)= 0.00014477 RMS(Int)= 0.01617593 Iteration 66 RMS(Cart)= 0.00014194 RMS(Int)= 0.01603313 Iteration 67 RMS(Cart)= 0.00013920 RMS(Int)= 0.01589311 Iteration 68 RMS(Cart)= 0.00013655 RMS(Int)= 0.01575577 Iteration 69 RMS(Cart)= 0.00013397 RMS(Int)= 0.01562105 Iteration 70 RMS(Cart)= 0.00013146 RMS(Int)= 0.01548886 Iteration 71 RMS(Cart)= 0.00012903 RMS(Int)= 0.01535913 Iteration 72 RMS(Cart)= 0.00012667 RMS(Int)= 0.01523178 Iteration 73 RMS(Cart)= 0.00012438 RMS(Int)= 0.01510676 Iteration 74 RMS(Cart)= 0.00012215 RMS(Int)= 0.01498400 Iteration 75 RMS(Cart)= 0.00011999 RMS(Int)= 0.01486343 Iteration 76 RMS(Cart)= 0.00011788 RMS(Int)= 0.01474499 Iteration 77 RMS(Cart)= 0.00011583 RMS(Int)= 0.01462863 Iteration 78 RMS(Cart)= 0.00011384 RMS(Int)= 0.01451429 Iteration 79 RMS(Cart)= 0.00011190 RMS(Int)= 0.01440191 Iteration 80 RMS(Cart)= 0.00011001 RMS(Int)= 0.01429144 Iteration 81 RMS(Cart)= 0.00010817 RMS(Int)= 0.01418283 Iteration 82 RMS(Cart)= 0.00010638 RMS(Int)= 0.01407604 Iteration 83 RMS(Cart)= 0.00010464 RMS(Int)= 0.01397102 Iteration 84 RMS(Cart)= 0.00010294 RMS(Int)= 0.01386772 Iteration 85 RMS(Cart)= 0.00010128 RMS(Int)= 0.01376610 Iteration 86 RMS(Cart)= 0.00009966 RMS(Int)= 0.01366611 Iteration 87 RMS(Cart)= 0.00009809 RMS(Int)= 0.01356772 Iteration 88 RMS(Cart)= 0.00009655 RMS(Int)= 0.01347089 Iteration 89 RMS(Cart)= 0.00009505 RMS(Int)= 0.01337558 Iteration 90 RMS(Cart)= 0.00009358 RMS(Int)= 0.01328175 Iteration 91 RMS(Cart)= 0.00009215 RMS(Int)= 0.01318937 Iteration 92 RMS(Cart)= 0.00009076 RMS(Int)= 0.01309840 Iteration 93 RMS(Cart)= 0.00008940 RMS(Int)= 0.01300882 Iteration 94 RMS(Cart)= 0.00008806 RMS(Int)= 0.01292058 Iteration 95 RMS(Cart)= 0.00008676 RMS(Int)= 0.01283366 Iteration 96 RMS(Cart)= 0.00008549 RMS(Int)= 0.01274802 Iteration 97 RMS(Cart)= 0.00008425 RMS(Int)= 0.01266365 Iteration 98 RMS(Cart)= 0.00008304 RMS(Int)= 0.01258050 Iteration 99 RMS(Cart)= 0.00008185 RMS(Int)= 0.01249855 Iteration100 RMS(Cart)= 0.00008069 RMS(Int)= 0.01241778 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00446632 RMS(Int)= 0.04033508 Iteration 2 RMS(Cart)= 0.00144474 RMS(Int)= 0.03887950 Iteration 3 RMS(Cart)= 0.00130556 RMS(Int)= 0.03756391 Iteration 4 RMS(Cart)= 0.00118837 RMS(Int)= 0.03636621 Iteration 5 RMS(Cart)= 0.00108851 RMS(Int)= 0.03526899 Iteration 6 RMS(Cart)= 0.00100251 RMS(Int)= 0.03425833 Iteration 7 RMS(Cart)= 0.00092776 RMS(Int)= 0.03332292 Iteration 8 RMS(Cart)= 0.00086224 RMS(Int)= 0.03245347 Iteration 9 RMS(Cart)= 0.00080441 RMS(Int)= 0.03164226 Iteration 10 RMS(Cart)= 0.00075303 RMS(Int)= 0.03088281 Iteration 11 RMS(Cart)= 0.00070709 RMS(Int)= 0.03016963 Iteration 12 RMS(Cart)= 0.00066583 RMS(Int)= 0.02949802 Iteration 13 RMS(Cart)= 0.00062856 RMS(Int)= 0.02886396 Iteration 14 RMS(Cart)= 0.00059477 RMS(Int)= 0.02826397 Iteration 15 RMS(Cart)= 0.00056399 RMS(Int)= 0.02769499 Iteration 16 RMS(Cart)= 0.00053587 RMS(Int)= 0.02715437 Iteration 17 RMS(Cart)= 0.00051007 RMS(Int)= 0.02663976 Iteration 18 RMS(Cart)= 0.00048633 RMS(Int)= 0.02614908 Iteration 19 RMS(Cart)= 0.00046443 RMS(Int)= 0.02568049 Iteration 20 RMS(Cart)= 0.00044416 RMS(Int)= 0.02523234 Iteration 21 RMS(Cart)= 0.00042536 RMS(Int)= 0.02480315 Iteration 22 RMS(Cart)= 0.00040788 RMS(Int)= 0.02439161 Iteration 23 RMS(Cart)= 0.00039158 RMS(Int)= 0.02399651 Iteration 24 RMS(Cart)= 0.00037636 RMS(Int)= 0.02361677 Iteration 25 RMS(Cart)= 0.00036211 RMS(Int)= 0.02325140 Iteration 26 RMS(Cart)= 0.00034876 RMS(Int)= 0.02289951 Iteration 27 RMS(Cart)= 0.00033621 RMS(Int)= 0.02256029 Iteration 28 RMS(Cart)= 0.00032441 RMS(Int)= 0.02223297 Iteration 29 RMS(Cart)= 0.00031329 RMS(Int)= 0.02191688 Iteration 30 RMS(Cart)= 0.00030279 RMS(Int)= 0.02161139 Iteration 31 RMS(Cart)= 0.00029287 RMS(Int)= 0.02131591 Iteration 32 RMS(Cart)= 0.00028349 RMS(Int)= 0.02102991 Iteration 33 RMS(Cart)= 0.00027459 RMS(Int)= 0.02075289 Iteration 34 RMS(Cart)= 0.00026615 RMS(Int)= 0.02048439 Iteration 35 RMS(Cart)= 0.00025814 RMS(Int)= 0.02022399 Iteration 36 RMS(Cart)= 0.00025052 RMS(Int)= 0.01997128 Iteration 37 RMS(Cart)= 0.00024327 RMS(Int)= 0.01972589 Iteration 38 RMS(Cart)= 0.00023635 RMS(Int)= 0.01948749 Iteration 39 RMS(Cart)= 0.00022976 RMS(Int)= 0.01925574 Iteration 40 RMS(Cart)= 0.00022347 RMS(Int)= 0.01903036 Iteration 41 RMS(Cart)= 0.00021746 RMS(Int)= 0.01881104 Iteration 42 RMS(Cart)= 0.00021171 RMS(Int)= 0.01859754 Iteration 43 RMS(Cart)= 0.00020620 RMS(Int)= 0.01838960 Iteration 44 RMS(Cart)= 0.00020093 RMS(Int)= 0.01818698 Iteration 45 RMS(Cart)= 0.00019588 RMS(Int)= 0.01798947 Iteration 46 RMS(Cart)= 0.00019103 RMS(Int)= 0.01779687 Iteration 47 RMS(Cart)= 0.00018637 RMS(Int)= 0.01760896 Iteration 48 RMS(Cart)= 0.00018190 RMS(Int)= 0.01742557 Iteration 49 RMS(Cart)= 0.00017760 RMS(Int)= 0.01724653 Iteration 50 RMS(Cart)= 0.00017347 RMS(Int)= 0.01707167 Iteration 51 RMS(Cart)= 0.00016949 RMS(Int)= 0.01690083 Iteration 52 RMS(Cart)= 0.00016566 RMS(Int)= 0.01673386 Iteration 53 RMS(Cart)= 0.00016196 RMS(Int)= 0.01657063 Iteration 54 RMS(Cart)= 0.00015840 RMS(Int)= 0.01641099 Iteration 55 RMS(Cart)= 0.00015497 RMS(Int)= 0.01625483 Iteration 56 RMS(Cart)= 0.00015165 RMS(Int)= 0.01610202 Iteration 57 RMS(Cart)= 0.00014845 RMS(Int)= 0.01595245 Iteration 58 RMS(Cart)= 0.00014535 RMS(Int)= 0.01580600 Iteration 59 RMS(Cart)= 0.00014236 RMS(Int)= 0.01566258 Iteration 60 RMS(Cart)= 0.00013947 RMS(Int)= 0.01552209 Iteration 61 RMS(Cart)= 0.00013667 RMS(Int)= 0.01538442 Iteration 62 RMS(Cart)= 0.00013397 RMS(Int)= 0.01524949 Iteration 63 RMS(Cart)= 0.00013134 RMS(Int)= 0.01511721 Iteration 64 RMS(Cart)= 0.00012880 RMS(Int)= 0.01498750 Iteration 65 RMS(Cart)= 0.00012634 RMS(Int)= 0.01486029 Iteration 66 RMS(Cart)= 0.00012395 RMS(Int)= 0.01473548 Iteration 67 RMS(Cart)= 0.00012164 RMS(Int)= 0.01461302 Iteration 68 RMS(Cart)= 0.00011939 RMS(Int)= 0.01449283 Iteration 69 RMS(Cart)= 0.00011721 RMS(Int)= 0.01437485 Iteration 70 RMS(Cart)= 0.00011509 RMS(Int)= 0.01425900 Iteration 71 RMS(Cart)= 0.00011304 RMS(Int)= 0.01414524 Iteration 72 RMS(Cart)= 0.00011104 RMS(Int)= 0.01403350 Iteration 73 RMS(Cart)= 0.00010909 RMS(Int)= 0.01392372 Iteration 74 RMS(Cart)= 0.00010721 RMS(Int)= 0.01381585 Iteration 75 RMS(Cart)= 0.00010537 RMS(Int)= 0.01370984 Iteration 76 RMS(Cart)= 0.00010358 RMS(Int)= 0.01360564 Iteration 77 RMS(Cart)= 0.00010185 RMS(Int)= 0.01350320 Iteration 78 RMS(Cart)= 0.00010015 RMS(Int)= 0.01340246 Iteration 79 RMS(Cart)= 0.00009850 RMS(Int)= 0.01330340 Iteration 80 RMS(Cart)= 0.00009690 RMS(Int)= 0.01320596 Iteration 81 RMS(Cart)= 0.00009534 RMS(Int)= 0.01311009 Iteration 82 RMS(Cart)= 0.00009381 RMS(Int)= 0.01301578 Iteration 83 RMS(Cart)= 0.00009233 RMS(Int)= 0.01292296 Iteration 84 RMS(Cart)= 0.00009088 RMS(Int)= 0.01283161 Iteration 85 RMS(Cart)= 0.00008947 RMS(Int)= 0.01274169 Iteration 86 RMS(Cart)= 0.00008809 RMS(Int)= 0.01265316 Iteration 87 RMS(Cart)= 0.00008674 RMS(Int)= 0.01256599 Iteration 88 RMS(Cart)= 0.00008543 RMS(Int)= 0.01248015 Iteration 89 RMS(Cart)= 0.00008415 RMS(Int)= 0.01239560 Iteration 90 RMS(Cart)= 0.00008290 RMS(Int)= 0.01231232 Iteration 91 RMS(Cart)= 0.00008168 RMS(Int)= 0.01223028 Iteration 92 RMS(Cart)= 0.00008049 RMS(Int)= 0.01214944 Iteration 93 RMS(Cart)= 0.00007932 RMS(Int)= 0.01206978 Iteration 94 RMS(Cart)= 0.00007818 RMS(Int)= 0.01199127 Iteration 95 RMS(Cart)= 0.00007707 RMS(Int)= 0.01191389 Iteration 96 RMS(Cart)= 0.00007598 RMS(Int)= 0.01183761 Iteration 97 RMS(Cart)= 0.00007492 RMS(Int)= 0.01176241 Iteration 98 RMS(Cart)= 0.00007388 RMS(Int)= 0.01168826 Iteration 99 RMS(Cart)= 0.00007286 RMS(Int)= 0.01161515 Iteration100 RMS(Cart)= 0.00007186 RMS(Int)= 0.01154303 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00711349 RMS(Int)= 0.03201289 Iteration 2 RMS(Cart)= 0.00718874 RMS(Int)= 0.02469173 Iteration 3 RMS(Cart)= 0.00798384 RMS(Int)= 0.01655084 Iteration 4 RMS(Cart)= 0.00956786 RMS(Int)= 0.00693494 Iteration 5 RMS(Cart)= 0.00686053 RMS(Int)= 0.00141407 Iteration 6 RMS(Cart)= 0.00010645 RMS(Int)= 0.00125197 Iteration 7 RMS(Cart)= 0.00000349 RMS(Int)= 0.00125197 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60257 0.00415 0.00000 0.01698 0.01254 2.61511 R2 2.04072 -0.00222 0.00000 -0.00039 -0.00027 2.04045 R3 2.12613 -0.00100 0.00000 -0.00382 -0.00267 2.12345 R4 2.56071 0.00320 0.00000 -0.00814 -0.00482 2.55589 R5 2.02745 -0.00214 0.00000 0.00036 0.00025 2.02770 R6 5.13505 0.00386 0.00000 0.16151 0.11387 5.24892 R7 2.04308 -0.00011 0.00000 -0.00241 -0.00169 2.04139 R8 2.14903 0.00668 0.00000 0.00517 0.00362 2.15266 R9 2.64794 -0.01200 0.00000 -0.04860 -0.03506 2.61289 R10 2.03604 -0.00213 0.00000 -0.00153 -0.00107 2.03496 R11 2.02948 -0.00300 0.00000 -0.00305 -0.00213 2.02735 R12 2.62058 -0.01410 0.00000 0.03138 0.02133 2.64191 R13 2.03803 -0.00544 0.00000 -0.00214 -0.00150 2.03653 R14 2.03726 -0.00187 0.00000 -0.00172 -0.00121 2.03605 R15 2.03293 -0.00347 0.00000 -0.00256 -0.00179 2.03114 R16 5.14344 0.02327 0.00000 -0.12618 -0.08909 5.05436 A1 2.87178 -0.03735 0.00000 -0.06196 -0.04292 2.82885 A2 1.93942 0.00688 0.00000 -0.00487 -0.00461 1.93481 A3 1.45980 0.03039 0.00000 0.06858 0.04884 1.50864 A4 2.17697 0.00361 0.00000 -0.00449 -0.00428 2.17268 A5 2.03330 -0.00058 0.00000 -0.00774 -0.00485 2.02844 A6 2.06269 -0.00371 0.00000 0.01272 0.00955 2.07224 A7 1.49531 0.00482 0.00000 0.00776 0.00324 1.49855 A8 3.08797 0.04467 0.00000 0.07174 0.04944 3.13740 A9 1.91162 0.00104 0.00000 -0.00708 -0.00724 1.90438 A10 1.64752 -0.00583 0.00000 -0.00507 -0.00415 1.64337 A11 2.63091 -0.01709 0.00000 -0.10431 -0.07460 2.55631 A12 1.20597 0.01785 0.00000 0.02887 0.02882 1.23480 A13 1.48191 0.00824 0.00000 -0.05907 -0.03992 1.44198 A14 1.79994 -0.01046 0.00000 -0.01265 -0.00856 1.79137 A15 1.73928 -0.00122 0.00000 0.00027 -0.00092 1.73836 A16 2.03970 0.00403 0.00000 0.02849 0.01917 2.05887 A17 2.16769 -0.00576 0.00000 -0.00974 -0.00749 2.16021 A18 2.02379 0.00259 0.00000 0.00578 0.00393 2.02772 A19 2.13857 0.01037 0.00000 0.00294 0.00189 2.14046 A20 2.08338 -0.00957 0.00000 -0.03937 -0.02752 2.05587 A21 2.04692 -0.00113 0.00000 0.03515 0.02475 2.07167 A22 2.02905 -0.00039 0.00000 -0.01556 -0.01089 2.01817 A23 2.15677 0.00123 0.00000 -0.00275 -0.00227 2.15450 A24 2.02077 0.00178 0.00000 0.00038 0.00009 2.02086 A25 1.35052 -0.00177 0.00000 -0.00950 -0.00629 1.34423 A26 1.52967 -0.03594 0.00000 -0.05193 -0.03638 1.49329 A27 2.98301 -0.00594 0.00000 0.02581 0.01710 3.00011 A28 1.62612 0.00756 0.00000 0.06939 0.04850 1.67462 A29 1.77114 -0.00879 0.00000 -0.00215 -0.00150 1.76964 A30 1.68654 -0.00551 0.00000 -0.02495 -0.01731 1.66923 D1 1.63167 0.01295 0.00000 0.01466 0.01033 1.64200 D2 -1.35333 0.01850 0.00000 0.00985 0.00627 -1.34706 D3 -1.19637 -0.00641 0.00000 -0.04257 -0.02749 -1.22385 D4 2.10182 -0.00086 0.00000 -0.04738 -0.03155 2.07028 D5 -1.83988 0.00131 0.00000 0.00901 0.00670 -1.83318 D6 -0.24397 -0.00008 0.00000 0.08702 0.06057 -0.18340 D7 0.85408 -0.01545 0.00000 -0.11519 -0.08234 0.77174 D8 1.14269 -0.00405 0.00000 0.01218 0.00964 1.15233 D9 2.73860 -0.00544 0.00000 0.09019 0.06351 2.80211 D10 -2.44653 -0.02081 0.00000 -0.11202 -0.07940 -2.52594 D11 -0.14873 0.00843 0.00000 -0.01354 -0.00899 -0.15772 D12 1.88334 0.01418 0.00000 0.00274 0.00271 1.88606 D13 -2.31059 0.01308 0.00000 0.00491 0.00382 -2.30677 D14 3.04664 -0.03638 0.00000 -0.08559 -0.05857 2.98806 D15 -1.20448 -0.03063 0.00000 -0.06932 -0.04687 -1.25135 D16 0.88477 -0.03173 0.00000 -0.06714 -0.04576 0.83901 D17 -2.30289 0.01453 0.00000 0.10009 0.06794 -2.23494 D18 -0.27082 0.02028 0.00000 0.11637 0.07965 -0.19117 D19 1.81843 0.01918 0.00000 0.11854 0.08076 1.89919 D20 1.60617 -0.01165 0.00000 -0.03442 -0.02367 1.58250 D21 -1.34949 -0.00929 0.00000 -0.02974 -0.02066 -1.37014 D22 -0.17670 -0.00411 0.00000 0.00874 0.00638 -0.17032 D23 -3.13235 -0.00175 0.00000 0.01341 0.00940 -3.12296 D24 -2.96274 -0.00762 0.00000 -0.07398 -0.05120 -3.01394 D25 0.36479 -0.00526 0.00000 -0.06930 -0.04818 0.31661 D26 0.25718 0.00165 0.00000 0.00798 0.00552 0.26270 D27 2.97004 0.00900 0.00000 -0.03979 -0.02778 2.94226 D28 -3.06669 -0.00155 0.00000 -0.00402 -0.00279 -3.06948 D29 -0.35383 0.00580 0.00000 -0.05179 -0.03609 -0.38992 D30 1.88658 -0.00993 0.00000 -0.00600 -0.00391 1.88267 D31 -1.09841 -0.00438 0.00000 -0.01081 -0.00797 -1.10638 D32 -0.06593 0.00007 0.00000 -0.02512 -0.01737 -0.08330 D33 -2.11850 0.00001 0.00000 -0.02658 -0.01886 -2.13736 D34 2.10412 0.00186 0.00000 -0.01917 -0.01366 2.09046 D35 3.00834 -0.00322 0.00000 -0.03502 -0.02367 2.98467 D36 0.95577 -0.00328 0.00000 -0.03648 -0.02516 0.93061 D37 -1.10479 -0.00142 0.00000 -0.02908 -0.01996 -1.12475 D38 2.72214 -0.00732 0.00000 0.14450 0.10167 2.82380 D39 0.66956 -0.00738 0.00000 0.14304 0.10017 0.76974 D40 -1.39100 -0.00552 0.00000 0.15044 0.10537 -1.28562 D41 -1.56585 0.00771 0.00000 -0.02306 -0.01594 -1.58179 D42 1.39347 0.00451 0.00000 -0.03506 -0.02425 1.36922 Item Value Threshold Converged? Maximum Force 0.044672 0.000450 NO RMS Force 0.012976 0.000300 NO Maximum Displacement 0.120709 0.001800 NO RMS Displacement 0.038796 0.001200 NO Predicted change in Energy=-1.777788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862509 2.816538 0.031742 2 6 0 1.246692 1.516054 0.307785 3 6 0 1.105901 0.477981 -0.547723 4 6 0 -1.006247 -0.311157 1.074374 5 6 0 -0.519736 0.692242 1.891871 6 6 0 -0.966796 2.014371 1.810484 7 1 0 0.284272 3.726532 -0.026837 8 1 0 1.547252 1.314780 1.317989 9 1 0 0.351588 0.476363 2.488195 10 1 0 -1.880103 2.164449 1.258932 11 1 0 -0.735658 2.764118 2.545142 12 1 0 1.533810 3.276020 -0.743433 13 1 0 0.990887 -0.348547 -1.233711 14 1 0 1.432831 0.805510 -1.588624 15 1 0 -1.866266 -0.092864 0.464179 16 1 0 -0.761908 -1.348908 1.194058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383855 0.000000 3 C 2.421543 1.352521 0.000000 4 C 3.789698 3.000349 2.777609 0.000000 5 C 3.143774 2.511625 2.939426 1.382680 0.000000 6 C 2.674650 2.721388 3.495384 2.439569 1.398038 7 H 1.079758 2.434017 3.391088 4.379616 3.678965 8 H 2.092507 1.073014 2.091866 3.037002 2.233681 9 H 3.430979 2.576112 3.128225 2.112533 1.077687 10 H 3.074595 3.331957 3.876132 2.631789 2.102048 11 H 2.978937 3.239312 4.264221 3.419605 2.183130 12 H 1.123684 2.070019 2.837328 4.756486 4.223481 13 H 3.411102 2.432773 1.080258 3.052409 3.624154 14 H 2.644823 2.033689 1.139136 3.779895 3.992392 15 H 4.012211 3.507646 3.191173 1.076857 2.113726 16 H 4.619595 3.609427 3.140070 1.072825 2.170688 6 7 8 9 10 6 C 0.000000 7 H 2.805782 0.000000 8 H 2.655639 3.036482 0.000000 9 H 2.136093 4.110171 1.871346 0.000000 10 H 1.077433 2.962739 3.531599 3.056331 0.000000 11 H 1.074834 2.929432 2.969540 2.533608 1.823100 12 H 3.790420 1.509244 2.845366 4.436119 4.110944 13 H 4.322387 4.308378 3.096348 3.865458 4.557522 14 H 4.332839 3.505815 2.953108 4.230588 4.575021 15 H 2.657447 4.410634 3.789796 3.056065 2.393175 16 H 3.425436 5.324018 3.527437 2.499256 3.687581 11 12 13 14 15 11 H 0.000000 12 H 4.028307 0.000000 13 H 5.191279 3.697652 0.000000 14 H 5.062264 2.613038 1.285739 0.000000 15 H 3.710934 4.936418 3.333396 3.988121 0.000000 16 H 4.329331 5.514903 3.157068 4.147495 1.824822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.613254 -0.974640 -0.200020 2 6 0 -1.138662 0.134919 0.477251 3 6 0 -1.101144 1.386336 -0.034473 4 6 0 1.633113 0.977872 -0.302997 5 6 0 1.355464 -0.158004 0.434907 6 6 0 1.029935 -1.381505 -0.158040 7 1 0 -1.656833 -1.869517 -0.802658 8 1 0 -0.649776 -0.054360 1.413479 9 1 0 1.219636 -0.045796 1.498096 10 1 0 1.249490 -1.462821 -1.209728 11 1 0 0.985464 -2.308935 0.383406 12 1 0 -2.728468 -0.919554 -0.326230 13 1 0 -1.072188 2.384189 -0.447278 14 1 0 -2.085673 1.601871 -0.565395 15 1 0 1.751999 0.871644 -1.367986 16 1 0 1.993632 1.893408 0.124524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989363 2.9473799 2.0257614 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4150892479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.249113571 A.U. after 16 cycles Convg = 0.7970D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059484939 0.059425040 -0.084630908 2 6 0.011550741 -0.019635008 0.075228133 3 6 0.044225310 0.023149462 -0.116632098 4 6 -0.005825744 0.015821640 0.003811064 5 6 -0.017085587 0.007555788 -0.000378900 6 6 -0.023155616 -0.035518936 0.006440669 7 1 -0.011390109 -0.005652237 0.076652811 8 1 -0.022991123 -0.004627110 0.004998483 9 1 -0.011193418 -0.002499933 0.007385856 10 1 0.002886618 0.005121850 -0.000812312 11 1 0.011079716 0.000099019 -0.007398878 12 1 -0.019691510 -0.040253031 -0.037285650 13 1 0.003403812 -0.060034852 0.072081196 14 1 -0.031802973 0.055502789 0.004171289 15 1 0.003105957 -0.001970808 -0.001745088 16 1 0.007398987 0.003516327 -0.001885669 ------------------------------------------------------------------- Cartesian Forces: Max 0.116632098 RMS 0.036058391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046689433 RMS 0.013088890 Search for a saddle point. Step number 9 out of a maximum of 98 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 --- -0.02301 -0.00608 0.00329 0.00682 0.01550 Eigenvalues --- 0.01638 0.02084 0.02548 0.02960 0.03440 Eigenvalues --- 0.04701 0.05235 0.05941 0.06572 0.06880 Eigenvalues --- 0.06947 0.07754 0.08108 0.08393 0.10678 Eigenvalues --- 0.11140 0.15031 0.15378 0.15486 0.15933 Eigenvalues --- 0.16287 0.16634 0.31494 0.34342 0.34410 Eigenvalues --- 0.34435 0.34438 0.34440 0.34443 0.34535 Eigenvalues --- 0.34572 0.34685 0.36533 0.37619 0.43047 Eigenvalues --- 0.44458 0.533401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D7 D10 A11 1 0.44629 0.40182 -0.27224 -0.22777 -0.21664 A8 D14 R6 D16 D1 1 0.21416 -0.20742 0.18578 -0.18502 0.18456 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02272 0.02862 0.07159 -0.02301 2 R2 0.00164 -0.00724 -0.04762 -0.00608 3 R3 0.00239 -0.01525 -0.02082 0.00329 4 R4 -0.00281 -0.03014 -0.00438 0.00682 5 R5 -0.00033 0.00580 -0.00750 0.01550 6 R6 0.29469 0.18578 0.00718 0.01638 7 R7 -0.00207 -0.00409 0.00355 0.02084 8 R8 -0.00109 -0.01277 -0.03046 0.02548 9 R9 -0.05615 -0.00776 -0.00686 0.02960 10 R10 -0.00187 -0.00146 -0.00388 0.03440 11 R11 -0.00251 0.00175 0.00439 0.04701 12 R12 0.02854 -0.00843 0.01156 0.05235 13 R13 -0.00025 0.00158 -0.01401 0.05941 14 R14 0.00131 0.00053 0.02640 0.06572 15 R15 0.00183 0.00054 -0.03972 0.06880 16 R16 -0.28185 -0.01024 0.02006 0.06947 17 A1 0.00532 -0.08279 -0.00418 0.07754 18 A2 -0.04009 -0.02701 -0.00168 0.08108 19 A3 0.01442 0.12263 0.00646 0.08393 20 A4 -0.01977 -0.01581 0.00290 0.10678 21 A5 -0.00085 0.00264 -0.01784 0.11140 22 A6 0.02147 0.01875 -0.02858 0.15031 23 A7 -0.03116 -0.00556 0.01891 0.15378 24 A8 0.11919 0.21416 0.02212 0.15486 25 A9 -0.02517 0.01319 0.00244 0.15933 26 A10 0.02050 -0.00948 0.00969 0.16287 27 A11 -0.13650 -0.21664 0.00351 0.16634 28 A12 0.09431 0.10797 0.00660 0.31494 29 A13 -0.07883 -0.03430 0.00412 0.34342 30 A14 0.00017 -0.02785 -0.00151 0.34410 31 A15 -0.00707 0.00262 -0.00225 0.34435 32 A16 -0.00239 0.03347 -0.00162 0.34438 33 A17 0.01978 -0.01798 0.00045 0.34440 34 A18 0.00782 0.00154 -0.00113 0.34443 35 A19 -0.00450 0.01291 0.00088 0.34535 36 A20 0.00818 0.00230 -0.00245 0.34572 37 A21 -0.00380 -0.01806 -0.00238 0.34685 38 A22 -0.00217 -0.00244 -0.01110 0.36533 39 A23 -0.03041 -0.00466 -0.01203 0.37619 40 A24 -0.00827 0.00362 0.00683 0.43047 41 A25 0.02287 -0.02458 -0.00393 0.44458 42 A26 0.00410 -0.06759 -0.02271 0.53340 43 A27 0.02647 0.05868 0.000001000.00000 44 A28 0.09207 0.06212 0.000001000.00000 45 A29 -0.00379 -0.00402 0.000001000.00000 46 A30 0.00011 -0.05087 0.000001000.00000 47 D1 -0.29922 0.18456 0.000001000.00000 48 D2 -0.30772 0.13974 0.000001000.00000 49 D3 -0.03919 -0.01501 0.000001000.00000 50 D4 -0.04769 -0.05983 0.000001000.00000 51 D5 0.03818 -0.02658 0.000001000.00000 52 D6 -0.27126 0.40182 0.000001000.00000 53 D7 -0.14675 -0.27224 0.000001000.00000 54 D8 0.04496 0.01789 0.000001000.00000 55 D9 -0.26448 0.44629 0.000001000.00000 56 D10 -0.13997 -0.22777 0.000001000.00000 57 D11 -0.01161 0.00678 0.000001000.00000 58 D12 -0.02869 0.03559 0.000001000.00000 59 D13 -0.02275 0.02917 0.000001000.00000 60 D14 -0.13063 -0.20742 0.000001000.00000 61 D15 -0.14772 -0.17861 0.000001000.00000 62 D16 -0.14177 -0.18502 0.000001000.00000 63 D17 0.19321 0.15367 0.000001000.00000 64 D18 0.17612 0.18248 0.000001000.00000 65 D19 0.18207 0.17606 0.000001000.00000 66 D20 -0.03769 -0.04867 0.000001000.00000 67 D21 -0.03659 -0.02905 0.000001000.00000 68 D22 0.00271 0.00171 0.000001000.00000 69 D23 0.00381 0.02133 0.000001000.00000 70 D24 -0.09912 -0.06714 0.000001000.00000 71 D25 -0.09803 -0.04752 0.000001000.00000 72 D26 0.00622 0.03119 0.000001000.00000 73 D27 -0.09435 0.02373 0.000001000.00000 74 D28 0.00635 0.01353 0.000001000.00000 75 D29 -0.09422 0.00608 0.000001000.00000 76 D30 0.00417 0.02277 0.000001000.00000 77 D31 -0.00433 -0.02205 0.000001000.00000 78 D32 -0.03317 -0.01343 0.000001000.00000 79 D33 -0.05604 -0.02752 0.000001000.00000 80 D34 -0.04662 -0.01619 0.000001000.00000 81 D35 -0.12310 0.01591 0.000001000.00000 82 D36 -0.14598 0.00183 0.000001000.00000 83 D37 -0.13656 0.01315 0.000001000.00000 84 D38 0.21406 0.14296 0.000001000.00000 85 D39 0.19119 0.12887 0.000001000.00000 86 D40 0.20061 0.14020 0.000001000.00000 87 D41 -0.03753 0.00356 0.000001000.00000 88 D42 -0.03740 -0.01409 0.000001000.00000 RFO step: Lambda0=6.100605091D-02 Lambda=-7.93386664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.00444423 RMS(Int)= 0.05505717 Iteration 2 RMS(Cart)= 0.00002005 RMS(Int)= 0.05502889 Iteration 3 RMS(Cart)= 0.00001986 RMS(Int)= 0.05500084 Iteration 4 RMS(Cart)= 0.00001972 RMS(Int)= 0.05497299 Iteration 5 RMS(Cart)= 0.00001959 RMS(Int)= 0.05494531 Iteration 6 RMS(Cart)= 0.00001945 RMS(Int)= 0.05491780 Iteration 7 RMS(Cart)= 0.00001931 RMS(Int)= 0.05489047 Iteration 8 RMS(Cart)= 0.00001918 RMS(Int)= 0.05486330 Iteration 9 RMS(Cart)= 0.00001904 RMS(Int)= 0.05483629 Iteration 10 RMS(Cart)= 0.00001891 RMS(Int)= 0.05480944 Iteration 11 RMS(Cart)= 0.00001878 RMS(Int)= 0.05478274 Iteration 12 RMS(Cart)= 0.00001865 RMS(Int)= 0.05475618 Iteration 13 RMS(Cart)= 0.00001852 RMS(Int)= 0.05472974 Iteration 14 RMS(Cart)= 0.00001839 RMS(Int)= 0.05470342 Iteration 15 RMS(Cart)= 0.00001826 RMS(Int)= 0.05467718 Iteration 16 RMS(Cart)= 0.00001814 RMS(Int)= 0.05465098 Iteration 17 RMS(Cart)= 0.00001801 RMS(Int)= 0.05462476 Iteration 18 RMS(Cart)= 0.00001788 RMS(Int)= 0.05459840 Iteration 19 RMS(Cart)= 0.00001776 RMS(Int)= 0.05457159 Iteration 20 RMS(Cart)= 0.00001762 RMS(Int)= 0.05454321 Iteration 21 RMS(Cart)= 0.00001751 RMS(Int)= 0.05447726 Iteration 22 RMS(Cart)= 0.00001731 RMS(Int)= 0.45386844 Iteration 23 RMS(Cart)= 0.03883841 RMS(Int)= 0.44960836 Iteration 24 RMS(Cart)= 0.00260680 RMS(Int)= 0.42121619 Iteration 25 RMS(Cart)= 0.00043723 RMS(Int)= 0.39282710 Iteration 26 RMS(Cart)= 0.00040256 RMS(Int)= 0.36268708 Iteration 27 RMS(Cart)= 0.00040004 RMS(Int)= 0.33266022 Iteration 28 RMS(Cart)= 0.00042342 RMS(Int)= 0.30316469 Iteration 29 RMS(Cart)= 0.00044750 RMS(Int)= 0.27552659 Iteration 30 RMS(Cart)= 0.00040073 RMS(Int)= 0.25432311 Iteration 31 RMS(Cart)= 0.00019706 RMS(Int)= 0.24634050 Iteration 32 RMS(Cart)= 0.00009478 RMS(Int)= 0.24290579 Iteration 33 RMS(Cart)= 0.00007723 RMS(Int)= 0.24014595 Iteration 34 RMS(Cart)= 0.00007079 RMS(Int)= 0.23761843 Iteration 35 RMS(Cart)= 0.00006761 RMS(Int)= 0.23519477 Iteration 36 RMS(Cart)= 0.00006585 RMS(Int)= 0.23281715 Iteration 37 RMS(Cart)= 0.00006486 RMS(Int)= 0.23044938 Iteration 38 RMS(Cart)= 0.00006437 RMS(Int)= 0.22806010 Iteration 39 RMS(Cart)= 0.00006426 RMS(Int)= 0.22561131 Iteration 40 RMS(Cart)= 0.00006451 RMS(Int)= 0.22304028 Iteration 41 RMS(Cart)= 0.00006520 RMS(Int)= 0.22020502 Iteration 42 RMS(Cart)= 0.00006695 RMS(Int)= 0.21657188 Iteration 43 RMS(Cart)= 0.00006917 RMS(Int)= 0.19611450 Iteration 44 RMS(Cart)= 0.00009970 RMS(Int)= 0.27753472 Iteration 45 RMS(Cart)= 0.00024261 RMS(Int)= 0.19510674 Iteration 46 RMS(Cart)= 0.00012102 RMS(Int)= 0.18548979 Iteration 47 RMS(Cart)= 0.00013449 RMS(Int)= 0.28775397 Iteration 48 RMS(Cart)= 0.00022275 RMS(Int)= 0.18437171 Iteration 49 RMS(Cart)= 0.00014295 RMS(Int)= 0.27996726 Iteration 50 RMS(Cart)= 0.00023194 RMS(Int)= 0.19361006 Iteration 51 RMS(Cart)= 0.00012824 RMS(Int)= 0.18857636 Iteration 52 RMS(Cart)= 0.00013078 RMS(Int)= 0.28222937 Iteration 53 RMS(Cart)= 0.00023047 RMS(Int)= 0.19102464 Iteration 54 RMS(Cart)= 0.00013208 RMS(Int)= 0.18370794 Iteration 55 RMS(Cart)= 0.00013959 RMS(Int)= 0.28911616 Iteration 56 RMS(Cart)= 0.00021913 RMS(Int)= 0.18328597 Iteration 57 RMS(Cart)= 0.00014595 RMS(Int)= 0.27794271 Iteration 58 RMS(Cart)= 0.00023685 RMS(Int)= 0.19568584 Iteration 59 RMS(Cart)= 0.00012427 RMS(Int)= 0.19117953 Iteration 60 RMS(Cart)= 0.00012587 RMS(Int)= 0.27714813 Iteration 61 RMS(Cart)= 0.00023872 RMS(Int)= 0.19634651 Iteration 62 RMS(Cart)= 0.00012201 RMS(Int)= 0.19161383 Iteration 63 RMS(Cart)= 0.00012428 RMS(Int)= 0.27817602 Iteration 64 RMS(Cart)= 0.00023675 RMS(Int)= 0.19523061 Iteration 65 RMS(Cart)= 0.00012386 RMS(Int)= 0.19001579 Iteration 66 RMS(Cart)= 0.00012710 RMS(Int)= 0.28121855 Iteration 67 RMS(Cart)= 0.00023335 RMS(Int)= 0.19199910 Iteration 68 RMS(Cart)= 0.00012985 RMS(Int)= 0.18499634 Iteration 69 RMS(Cart)= 0.00013685 RMS(Int)= 0.28772715 Iteration 70 RMS(Cart)= 0.00022167 RMS(Int)= 0.18482119 Iteration 71 RMS(Cart)= 0.00014307 RMS(Int)= 0.26078877 New curvilinear step failed, DQL= 4.44D+00 SP=-4.16D-03. Iteration 1 RMS(Cart)= 0.00399967 RMS(Int)= 0.05809247 Iteration 2 RMS(Cart)= 0.00002915 RMS(Int)= 0.05804805 Iteration 3 RMS(Cart)= 0.00002902 RMS(Int)= 0.05800379 Iteration 4 RMS(Cart)= 0.00002886 RMS(Int)= 0.05795974 Iteration 5 RMS(Cart)= 0.00002870 RMS(Int)= 0.05791589 Iteration 6 RMS(Cart)= 0.00002855 RMS(Int)= 0.05787224 Iteration 7 RMS(Cart)= 0.00002840 RMS(Int)= 0.05782879 Iteration 8 RMS(Cart)= 0.00002824 RMS(Int)= 0.05778553 Iteration 9 RMS(Cart)= 0.00002809 RMS(Int)= 0.05774246 Iteration 10 RMS(Cart)= 0.00002794 RMS(Int)= 0.05769957 Iteration 11 RMS(Cart)= 0.00002780 RMS(Int)= 0.05765686 Iteration 12 RMS(Cart)= 0.00002765 RMS(Int)= 0.05761433 Iteration 13 RMS(Cart)= 0.00002750 RMS(Int)= 0.05757196 Iteration 14 RMS(Cart)= 0.00002736 RMS(Int)= 0.05752976 Iteration 15 RMS(Cart)= 0.00002722 RMS(Int)= 0.05748771 Iteration 16 RMS(Cart)= 0.00002707 RMS(Int)= 0.05744581 Iteration 17 RMS(Cart)= 0.00002693 RMS(Int)= 0.05740404 Iteration 18 RMS(Cart)= 0.00002679 RMS(Int)= 0.05736240 Iteration 19 RMS(Cart)= 0.00002665 RMS(Int)= 0.05732088 Iteration 20 RMS(Cart)= 0.00002652 RMS(Int)= 0.05727944 Iteration 21 RMS(Cart)= 0.00002638 RMS(Int)= 0.05723809 Iteration 22 RMS(Cart)= 0.00002625 RMS(Int)= 0.05719677 Iteration 23 RMS(Cart)= 0.00002611 RMS(Int)= 0.05715546 Iteration 24 RMS(Cart)= 0.00002598 RMS(Int)= 0.05711411 Iteration 25 RMS(Cart)= 0.00002585 RMS(Int)= 0.05707262 Iteration 26 RMS(Cart)= 0.00002571 RMS(Int)= 0.05703088 Iteration 27 RMS(Cart)= 0.00002558 RMS(Int)= 0.05698867 Iteration 28 RMS(Cart)= 0.00002546 RMS(Int)= 0.05694554 Iteration 29 RMS(Cart)= 0.00002533 RMS(Int)= 0.05690042 Iteration 30 RMS(Cart)= 0.00002518 RMS(Int)= 0.05684924 Iteration 31 RMS(Cart)= 0.00002507 RMS(Int)= 0.05654174 Iteration 32 RMS(Cart)= 0.00003919 RMS(Int)= 0.44023099 Iteration 33 RMS(Cart)= 0.03456684 RMS(Int)= 0.43649159 Iteration 34 RMS(Cart)= 0.00212510 RMS(Int)= 0.40748589 Iteration 35 RMS(Cart)= 0.00040502 RMS(Int)= 0.37789151 Iteration 36 RMS(Cart)= 0.00035993 RMS(Int)= 0.34779247 Iteration 37 RMS(Cart)= 0.00037015 RMS(Int)= 0.31804162 Iteration 38 RMS(Cart)= 0.00039404 RMS(Int)= 0.28951611 Iteration 39 RMS(Cart)= 0.00038311 RMS(Int)= 0.26534385 Iteration 40 RMS(Cart)= 0.00024369 RMS(Int)= 0.25310658 Iteration 41 RMS(Cart)= 0.00009502 RMS(Int)= 0.24918940 Iteration 42 RMS(Cart)= 0.00007156 RMS(Int)= 0.24630662 Iteration 43 RMS(Cart)= 0.00006418 RMS(Int)= 0.24372917 Iteration 44 RMS(Cart)= 0.00006077 RMS(Int)= 0.24128195 Iteration 45 RMS(Cart)= 0.00005891 RMS(Int)= 0.23889443 Iteration 46 RMS(Cart)= 0.00005787 RMS(Int)= 0.23652640 Iteration 47 RMS(Cart)= 0.00005732 RMS(Int)= 0.23414627 Iteration 48 RMS(Cart)= 0.00005713 RMS(Int)= 0.23171929 Iteration 49 RMS(Cart)= 0.00005726 RMS(Int)= 0.22919297 Iteration 50 RMS(Cart)= 0.00005774 RMS(Int)= 0.22645967 Iteration 51 RMS(Cart)= 0.00005880 RMS(Int)= 0.22318904 Iteration 52 RMS(Cart)= 0.00006010 RMS(Int)= 0.21670765 Iteration 53 RMS(Cart)= 0.00006886 RMS(Int)= 0.25591853 Iteration 54 RMS(Cart)= 0.00024017 RMS(Int)= 0.21741527 Iteration 55 RMS(Cart)= 0.00007913 RMS(Int)= 0.21417573 Iteration 56 RMS(Cart)= 0.00007984 RMS(Int)= 0.20821578 Iteration 57 RMS(Cart)= 0.00008595 RMS(Int)= 0.26400586 Iteration 58 RMS(Cart)= 0.00022691 RMS(Int)= 0.20923875 Iteration 59 RMS(Cart)= 0.00009356 RMS(Int)= 0.20519644 Iteration 60 RMS(Cart)= 0.00009508 RMS(Int)= 0.25096706 New curvilinear step failed, DQL= 4.44D+00 SP=-3.78D-03. Iteration 1 RMS(Cart)= 0.00355613 RMS(Int)= 0.05433907 New curvilinear step failed, DQL= 4.43D+00 SP=-3.86D-04. Iteration 1 RMS(Cart)= 0.00311258 RMS(Int)= 0.04857366 New curvilinear step failed, DQL= 4.43D+00 SP=-7.86D-03. Iteration 1 RMS(Cart)= 0.00266904 RMS(Int)= 0.04199127 Iteration 2 RMS(Cart)= 0.00153391 RMS(Int)= 0.03635356 New curvilinear step failed, DQL= 4.43D+00 SP=-2.57D-02. Iteration 1 RMS(Cart)= 0.00223102 RMS(Int)= 0.03514909 Iteration 2 RMS(Cart)= 0.00110492 RMS(Int)= 0.03252209 New curvilinear step failed, DQL= 4.43D+00 SP=-3.11D-02. Iteration 1 RMS(Cart)= 0.00178974 RMS(Int)= 0.02844737 Iteration 2 RMS(Cart)= 0.00072000 RMS(Int)= 0.02697593 Iteration 3 RMS(Cart)= 0.00064431 RMS(Int)= 0.02562800 Iteration 4 RMS(Cart)= 0.00057905 RMS(Int)= 0.02435785 New curvilinear step failed, DQL= 4.43D+00 SP=-3.78D-02. Iteration 1 RMS(Cart)= 0.00134231 RMS(Int)= 0.02159193 Iteration 2 RMS(Cart)= 0.00041281 RMS(Int)= 0.02080227 Iteration 3 RMS(Cart)= 0.00038192 RMS(Int)= 0.02007056 Iteration 4 RMS(Cart)= 0.00035449 RMS(Int)= 0.01938969 Iteration 5 RMS(Cart)= 0.00032999 RMS(Int)= 0.01875354 Iteration 6 RMS(Cart)= 0.00030797 RMS(Int)= 0.01815662 Iteration 7 RMS(Cart)= 0.00028806 RMS(Int)= 0.01759389 Iteration 8 RMS(Cart)= 0.00026996 RMS(Int)= 0.01706035 Iteration 9 RMS(Cart)= 0.00025338 RMS(Int)= 0.01655041 Iteration 10 RMS(Cart)= 0.00023807 RMS(Int)= 0.01605649 New curvilinear step failed, DQL= 4.44D+00 SP=-4.49D-02. Iteration 1 RMS(Cart)= 0.00089487 RMS(Int)= 0.01452797 Iteration 2 RMS(Cart)= 0.00018681 RMS(Int)= 0.01418190 Iteration 3 RMS(Cart)= 0.00017763 RMS(Int)= 0.01385297 Iteration 4 RMS(Cart)= 0.00016915 RMS(Int)= 0.01353985 Iteration 5 RMS(Cart)= 0.00016129 RMS(Int)= 0.01324138 Iteration 6 RMS(Cart)= 0.00015400 RMS(Int)= 0.01295650 Iteration 7 RMS(Cart)= 0.00014721 RMS(Int)= 0.01268426 Iteration 8 RMS(Cart)= 0.00014087 RMS(Int)= 0.01242378 Iteration 9 RMS(Cart)= 0.00013496 RMS(Int)= 0.01217429 Iteration 10 RMS(Cart)= 0.00012942 RMS(Int)= 0.01193507 Iteration 11 RMS(Cart)= 0.00012423 RMS(Int)= 0.01170547 Iteration 12 RMS(Cart)= 0.00011936 RMS(Int)= 0.01148489 Iteration 13 RMS(Cart)= 0.00011478 RMS(Int)= 0.01127278 Iteration 14 RMS(Cart)= 0.00011046 RMS(Int)= 0.01106864 Iteration 15 RMS(Cart)= 0.00010639 RMS(Int)= 0.01087202 Iteration 16 RMS(Cart)= 0.00010255 RMS(Int)= 0.01068247 Iteration 17 RMS(Cart)= 0.00009892 RMS(Int)= 0.01049960 Iteration 18 RMS(Cart)= 0.00009548 RMS(Int)= 0.01032305 Iteration 19 RMS(Cart)= 0.00009223 RMS(Int)= 0.01015247 Iteration 20 RMS(Cart)= 0.00008914 RMS(Int)= 0.00998755 Iteration 21 RMS(Cart)= 0.00008620 RMS(Int)= 0.00982799 Iteration 22 RMS(Cart)= 0.00008342 RMS(Int)= 0.00967352 Iteration 23 RMS(Cart)= 0.00008076 RMS(Int)= 0.00952387 Iteration 24 RMS(Cart)= 0.00007823 RMS(Int)= 0.00937879 Iteration 25 RMS(Cart)= 0.00007583 RMS(Int)= 0.00923807 Iteration 26 RMS(Cart)= 0.00007353 RMS(Int)= 0.00910148 Iteration 27 RMS(Cart)= 0.00007133 RMS(Int)= 0.00896882 Iteration 28 RMS(Cart)= 0.00006923 RMS(Int)= 0.00883988 Iteration 29 RMS(Cart)= 0.00006722 RMS(Int)= 0.00871448 Iteration 30 RMS(Cart)= 0.00006530 RMS(Int)= 0.00859244 Iteration 31 RMS(Cart)= 0.00006345 RMS(Int)= 0.00847357 Iteration 32 RMS(Cart)= 0.00006169 RMS(Int)= 0.00835770 Iteration 33 RMS(Cart)= 0.00005999 RMS(Int)= 0.00824464 Iteration 34 RMS(Cart)= 0.00005835 RMS(Int)= 0.00813419 Iteration 35 RMS(Cart)= 0.00005678 RMS(Int)= 0.00802616 Iteration 36 RMS(Cart)= 0.00005526 RMS(Int)= 0.00792030 New curvilinear step failed, DQL= 4.44D+00 SP=-5.19D-02. Iteration 1 RMS(Cart)= 0.00044744 RMS(Int)= 0.00731739 Iteration 2 RMS(Cart)= 0.00039045 RMS(Int)= 0.00657142 Iteration 3 RMS(Cart)= 0.00038039 RMS(Int)= 0.00584586 Iteration 4 RMS(Cart)= 0.00037233 RMS(Int)= 0.00513693 Iteration 5 RMS(Cart)= 0.00036579 RMS(Int)= 0.00444181 Iteration 6 RMS(Cart)= 0.00036037 RMS(Int)= 0.00375869 Iteration 7 RMS(Cart)= 0.00035566 RMS(Int)= 0.00308682 Iteration 8 RMS(Cart)= 0.00035124 RMS(Int)= 0.00242683 Iteration 9 RMS(Cart)= 0.00034658 RMS(Int)= 0.00178165 Iteration 10 RMS(Cart)= 0.00034075 RMS(Int)= 0.00115927 Iteration 11 RMS(Cart)= 0.00033132 RMS(Int)= 0.00058338 Iteration 12 RMS(Cart)= 0.00030340 RMS(Int)= 0.00015375 Iteration 13 RMS(Cart)= 0.00011180 RMS(Int)= 0.00002678 Iteration 14 RMS(Cart)= 0.00000403 RMS(Int)= 0.00002335 Iteration 15 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 0.00658 0.00000 -0.01440 -0.00145 2.61366 R2 2.04045 -0.00282 0.00000 -0.00651 -0.00065 2.03980 R3 2.12345 -0.00250 0.00000 0.00191 0.00019 2.12365 R4 2.55589 -0.00114 0.00000 0.02540 0.00253 2.55843 R5 2.02770 -0.00087 0.00000 -0.00346 -0.00035 2.02736 R6 5.24892 0.00532 0.00000 -0.16367 -0.01639 5.23253 R7 2.04139 -0.00020 0.00000 -0.00127 -0.00013 2.04126 R8 2.15266 0.00302 0.00000 0.01295 0.00129 2.15395 R9 2.61289 -0.00541 0.00000 0.02524 0.00254 2.61542 R10 2.03496 -0.00189 0.00000 -0.00232 -0.00023 2.03473 R11 2.02735 -0.00193 0.00000 -0.00386 -0.00039 2.02696 R12 2.64191 -0.01917 0.00000 -0.03979 -0.00397 2.63794 R13 2.03653 -0.00446 0.00000 -0.00210 -0.00021 2.03632 R14 2.03605 -0.00132 0.00000 -0.00220 -0.00022 2.03583 R15 2.03114 -0.00261 0.00000 -0.00420 -0.00042 2.03072 R16 5.05436 0.02297 0.00000 0.16915 0.01694 5.07130 A1 2.82885 -0.03457 0.00000 -0.04379 -0.00438 2.82447 A2 1.93481 0.00401 0.00000 0.03175 0.00313 1.93794 A3 1.50864 0.03106 0.00000 0.00159 0.00017 1.50881 A4 2.17268 0.00205 0.00000 -0.01691 -0.00169 2.17099 A5 2.02844 0.00030 0.00000 0.01525 0.00151 2.02996 A6 2.07224 -0.00286 0.00000 -0.00637 -0.00064 2.07160 A7 1.49855 0.00364 0.00000 0.01500 0.00155 1.50010 A8 3.13740 0.04669 0.00000 0.03866 0.00388 3.14128 A9 1.90438 0.00269 0.00000 -0.01360 -0.00141 1.90297 A10 1.64337 -0.00731 0.00000 -0.01966 -0.00186 1.64151 A11 2.55631 -0.01974 0.00000 0.04190 0.00418 2.56049 A12 1.23480 0.02415 0.00000 0.03738 0.00366 1.23846 A13 1.44198 0.00747 0.00000 0.07691 0.00768 1.44966 A14 1.79137 -0.00934 0.00000 -0.00827 -0.00083 1.79054 A15 1.73836 -0.00133 0.00000 -0.03102 -0.00308 1.73528 A16 2.05887 0.00391 0.00000 -0.01295 -0.00130 2.05757 A17 2.16021 -0.00532 0.00000 -0.00523 -0.00052 2.15969 A18 2.02772 0.00211 0.00000 0.00683 0.00068 2.02840 A19 2.14046 0.01060 0.00000 0.00247 0.00025 2.14072 A20 2.05587 -0.00582 0.00000 -0.00192 -0.00019 2.05568 A21 2.07167 -0.00511 0.00000 -0.00260 -0.00027 2.07141 A22 2.01817 0.00086 0.00000 0.01328 0.00130 2.01947 A23 2.15450 0.00050 0.00000 0.01604 0.00160 2.15609 A24 2.02086 0.00159 0.00000 0.00444 0.00044 2.02130 A25 1.34423 -0.00175 0.00000 0.01389 0.00137 1.34561 A26 1.49329 -0.03348 0.00000 -0.05143 -0.00512 1.48817 A27 3.00011 -0.00255 0.00000 -0.05481 -0.00549 2.99462 A28 1.67462 0.00682 0.00000 -0.05327 -0.00530 1.66932 A29 1.76964 -0.00883 0.00000 -0.02986 -0.00298 1.76666 A30 1.66923 -0.00508 0.00000 0.00740 0.00072 1.66995 D1 1.64200 0.01514 0.00000 -0.10510 -0.01051 1.63149 D2 -1.34706 0.01925 0.00000 -0.04279 -0.00427 -1.35132 D3 -1.22385 -0.00566 0.00000 0.01111 0.00117 -1.22268 D4 2.07028 -0.00155 0.00000 0.07342 0.00741 2.07769 D5 -1.83318 0.00056 0.00000 0.01771 0.00179 -1.83139 D6 -0.18340 0.00179 0.00000 -0.36833 -0.03683 -0.22024 D7 0.77174 -0.01886 0.00000 0.06810 0.00682 0.77856 D8 1.15233 -0.00337 0.00000 -0.04434 -0.00442 1.14791 D9 2.80211 -0.00214 0.00000 -0.43038 -0.04304 2.75907 D10 -2.52594 -0.02279 0.00000 0.00605 0.00061 -2.52532 D11 -0.15772 0.00989 0.00000 0.03040 0.00305 -0.15467 D12 1.88606 0.01557 0.00000 0.03165 0.00317 1.88923 D13 -2.30677 0.01435 0.00000 0.02531 0.00254 -2.30423 D14 2.98806 -0.03678 0.00000 -0.00812 -0.00083 2.98723 D15 -1.25135 -0.03110 0.00000 -0.00687 -0.00070 -1.25205 D16 0.83901 -0.03232 0.00000 -0.01322 -0.00133 0.83768 D17 -2.23494 0.01335 0.00000 0.00017 0.00002 -2.23492 D18 -0.19117 0.01904 0.00000 0.00142 0.00015 -0.19102 D19 1.89919 0.01782 0.00000 -0.00492 -0.00048 1.89871 D20 1.58250 -0.01035 0.00000 0.00178 0.00016 1.58266 D21 -1.37014 -0.00763 0.00000 0.01470 0.00145 -1.36869 D22 -0.17032 -0.00349 0.00000 -0.02898 -0.00290 -0.17322 D23 -3.12296 -0.00078 0.00000 -0.01605 -0.00161 -3.12456 D24 -3.01394 -0.00675 0.00000 0.01532 0.00152 -3.01242 D25 0.31661 -0.00404 0.00000 0.02824 0.00282 0.31942 D26 0.26270 0.00208 0.00000 -0.00541 -0.00055 0.26215 D27 2.94226 0.00966 0.00000 0.07750 0.00774 2.95000 D28 -3.06948 -0.00072 0.00000 -0.01836 -0.00184 -3.07132 D29 -0.38992 0.00687 0.00000 0.06454 0.00645 -0.38347 D30 1.88267 -0.00725 0.00000 -0.03529 -0.00359 1.87908 D31 -1.10638 -0.00315 0.00000 0.02702 0.00265 -1.10374 D32 -0.08330 0.00037 0.00000 0.00505 0.00051 -0.08279 D33 -2.13736 -0.00048 0.00000 0.01290 0.00128 -2.13608 D34 2.09046 0.00120 0.00000 0.01270 0.00127 2.09173 D35 2.98467 -0.00098 0.00000 -0.02621 -0.00263 2.98205 D36 0.93061 -0.00182 0.00000 -0.01836 -0.00185 0.92876 D37 -1.12475 -0.00014 0.00000 -0.01856 -0.00187 -1.12662 D38 2.82380 -0.00584 0.00000 -0.21611 -0.02160 2.80220 D39 0.76974 -0.00669 0.00000 -0.20826 -0.02082 0.74891 D40 -1.28562 -0.00501 0.00000 -0.20846 -0.02084 -1.30646 D41 -1.58179 0.00830 0.00000 0.05338 0.00532 -1.57647 D42 1.36922 0.00550 0.00000 0.04042 0.00402 1.37324 Item Value Threshold Converged? Maximum Force 0.046689 0.000450 NO RMS Force 0.013089 0.000300 NO Maximum Displacement 0.013086 0.001800 NO RMS Displacement 0.004462 0.001200 NO Predicted change in Energy=-1.380562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865907 2.814893 0.031511 2 6 0 1.249288 1.514923 0.307245 3 6 0 1.103088 0.476597 -0.549169 4 6 0 -1.001401 -0.307825 1.070339 5 6 0 -0.521060 0.695080 1.894338 6 6 0 -0.971181 2.014152 1.816366 7 1 0 0.283854 3.722069 -0.026641 8 1 0 1.547782 1.311340 1.317404 9 1 0 0.349139 0.480045 2.492405 10 1 0 -1.882246 2.165000 1.261553 11 1 0 -0.740589 2.764482 2.550275 12 1 0 1.532443 3.275458 -0.747271 13 1 0 0.986237 -0.351651 -1.232662 14 1 0 1.433958 0.803624 -1.589731 15 1 0 -1.861207 -0.089650 0.460021 16 1 0 -0.754983 -1.345055 1.188439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383088 0.000000 3 C 2.420965 1.353861 0.000000 4 C 3.783830 2.995049 2.768934 0.000000 5 C 3.144425 2.514982 2.942162 1.384022 0.000000 6 C 2.683615 2.730780 3.501774 2.439066 1.395937 7 H 1.079414 2.432084 3.387811 4.369815 3.674331 8 H 2.092641 1.072830 2.092520 3.030028 2.234443 9 H 3.431408 2.579954 3.133627 2.113520 1.077577 10 H 3.080213 3.337635 3.878355 2.631979 2.100931 11 H 2.987899 3.248414 4.270845 3.420132 2.181942 12 H 1.123785 2.071634 2.838523 4.750157 4.225320 13 H 3.411688 2.434052 1.080191 3.042440 3.625703 14 H 2.645054 2.034347 1.139821 3.773893 3.996576 15 H 4.007136 3.503309 3.182160 1.076734 2.114015 16 H 4.612042 3.601816 3.128917 1.072621 2.171443 6 7 8 9 10 6 C 0.000000 7 H 2.808695 0.000000 8 H 2.662346 3.035718 0.000000 9 H 2.133954 4.106163 1.873079 0.000000 10 H 1.077317 2.962414 3.535103 3.055021 0.000000 11 H 1.074611 2.933761 2.977959 2.531701 1.823065 12 H 3.798851 1.509219 2.849716 4.439600 4.114437 13 H 4.327249 4.306161 3.095756 3.869591 4.558820 14 H 4.341840 3.504755 2.953331 4.236198 4.580434 15 H 2.656652 4.400832 3.784057 3.056267 2.392978 16 H 3.424223 5.313318 3.517925 2.500081 3.687350 11 12 13 14 15 11 H 0.000000 12 H 4.037522 0.000000 13 H 5.196424 3.699982 0.000000 14 H 5.070826 2.613312 1.289424 0.000000 15 H 3.710932 4.929338 3.322914 3.982153 0.000000 16 H 4.329330 5.507126 3.143315 4.138420 1.824929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.607626 -0.983920 -0.198574 2 6 0 -1.140982 0.127828 0.479063 3 6 0 -1.109678 1.379669 -0.035577 4 6 0 1.618722 0.990234 -0.302356 5 6 0 1.357980 -0.152047 0.434343 6 6 0 1.046826 -1.376522 -0.159362 7 1 0 -1.640669 -1.876779 -0.804252 8 1 0 -0.648106 -0.057285 1.413821 9 1 0 1.223034 -0.043841 1.497947 10 1 0 1.262911 -1.453809 -1.211952 11 1 0 1.009050 -2.305223 0.379969 12 1 0 -2.722670 -0.937335 -0.330478 13 1 0 -1.084764 2.378336 -0.446498 14 1 0 -2.098154 1.589595 -0.562871 15 1 0 1.737955 0.886384 -1.367417 16 1 0 1.969962 1.908505 0.126507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936318 2.9480051 2.0252363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3835856953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.250488124 A.U. after 14 cycles Convg = 0.7775D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059399151 0.059168236 -0.084974729 2 6 0.010944230 -0.019711779 0.075141625 3 6 0.044191367 0.023045820 -0.116653760 4 6 -0.005638313 0.016092509 0.003384090 5 6 -0.016636569 0.007542890 -0.000411181 6 6 -0.023023691 -0.035055499 0.006450427 7 1 -0.011396155 -0.005517658 0.076586352 8 1 -0.022970087 -0.004563599 0.004986692 9 1 -0.011066235 -0.002601340 0.007375298 10 1 0.002847069 0.005160668 -0.000873817 11 1 0.011002794 0.000098056 -0.007190379 12 1 -0.019515152 -0.040420441 -0.036712793 13 1 0.003624432 -0.059839089 0.072095181 14 1 -0.032132102 0.055243003 0.004408959 15 1 0.003009841 -0.002030733 -0.001778556 16 1 0.007359421 0.003388955 -0.001833408 ------------------------------------------------------------------- Cartesian Forces: Max 0.116653760 RMS 0.036017146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045782026 RMS 0.012927993 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02094 -0.00781 0.00517 0.00987 0.01577 Eigenvalues --- 0.01799 0.02183 0.02486 0.03008 0.03448 Eigenvalues --- 0.04714 0.05202 0.05933 0.06489 0.06678 Eigenvalues --- 0.06998 0.07756 0.08102 0.08370 0.10712 Eigenvalues --- 0.11148 0.14701 0.15312 0.15480 0.15951 Eigenvalues --- 0.16253 0.16627 0.31498 0.34351 0.34415 Eigenvalues --- 0.34436 0.34440 0.34441 0.34453 0.34535 Eigenvalues --- 0.34572 0.34687 0.36529 0.37624 0.43044 Eigenvalues --- 0.44456 0.532761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D6 D7 D10 R6 1 0.38241 0.33906 -0.29367 -0.25031 0.23782 A11 D14 A8 D18 D19 1 -0.22811 -0.21905 0.21755 0.21676 0.21047 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02250 0.03185 0.06996 -0.02094 2 R2 0.00164 -0.01074 -0.04963 -0.00781 3 R3 0.00236 -0.01337 -0.01429 0.00517 4 R4 -0.00347 -0.03129 -0.01626 0.00987 5 R5 -0.00032 0.00512 0.01245 0.01577 6 R6 0.29320 0.23782 -0.00034 0.01799 7 R7 -0.00206 -0.00670 -0.00442 0.02183 8 R8 -0.00111 -0.00798 -0.03273 0.02486 9 R9 -0.05519 -0.00749 -0.00987 0.03008 10 R10 -0.00185 -0.00147 -0.00571 0.03448 11 R11 -0.00249 0.00126 0.00358 0.04714 12 R12 0.02865 -0.00008 0.01639 0.05202 13 R13 -0.00024 0.00332 -0.01788 0.05933 14 R14 0.00131 0.00036 0.04607 0.06489 15 R15 0.00184 0.00088 0.00920 0.06678 16 R16 -0.28094 0.01137 0.01684 0.06998 17 A1 0.00463 -0.05101 -0.00171 0.07756 18 A2 -0.04133 -0.05766 0.00160 0.08102 19 A3 0.01544 0.11784 0.00230 0.08370 20 A4 -0.01909 -0.03407 0.00353 0.10712 21 A5 -0.00129 0.00678 -0.01919 0.11148 22 A6 0.02121 0.03289 -0.03065 0.14701 23 A7 -0.02970 -0.00908 0.01282 0.15312 24 A8 0.11954 0.21755 0.00857 0.15480 25 A9 -0.02550 0.00041 0.00287 0.15951 26 A10 0.02478 0.00042 0.00233 0.16253 27 A11 -0.13535 -0.22811 0.00138 0.16627 28 A12 0.09024 0.11717 0.00616 0.31498 29 A13 -0.07966 -0.04087 0.00381 0.34351 30 A14 0.00031 -0.02422 -0.00170 0.34415 31 A15 -0.00655 0.00192 -0.00106 0.34436 32 A16 -0.00189 0.03402 -0.00066 0.34440 33 A17 0.01978 -0.01625 0.00070 0.34441 34 A18 0.00776 0.00070 -0.00249 0.34453 35 A19 -0.00416 0.00896 0.00080 0.34535 36 A20 0.00804 0.00487 -0.00225 0.34572 37 A21 -0.00400 -0.01993 -0.00233 0.34687 38 A22 -0.00210 -0.00543 -0.01037 0.36529 39 A23 -0.02980 0.00046 -0.01123 0.37624 40 A24 -0.00810 0.00349 0.00635 0.43044 41 A25 0.02221 -0.03033 -0.00379 0.44456 42 A26 0.00503 -0.02522 -0.02158 0.53276 43 A27 0.02979 0.09885 0.000001000.00000 44 A28 0.09214 0.06895 0.000001000.00000 45 A29 -0.00384 0.00507 0.000001000.00000 46 A30 -0.00012 -0.07026 0.000001000.00000 47 D1 -0.29900 0.11414 0.000001000.00000 48 D2 -0.30718 0.06940 0.000001000.00000 49 D3 -0.04180 -0.02151 0.000001000.00000 50 D4 -0.04999 -0.06626 0.000001000.00000 51 D5 0.03741 -0.02682 0.000001000.00000 52 D6 -0.27172 0.33906 0.000001000.00000 53 D7 -0.14605 -0.29367 0.000001000.00000 54 D8 0.04378 0.01653 0.000001000.00000 55 D9 -0.26535 0.38241 0.000001000.00000 56 D10 -0.13968 -0.25031 0.000001000.00000 57 D11 -0.01185 -0.00113 0.000001000.00000 58 D12 -0.02882 0.02658 0.000001000.00000 59 D13 -0.02270 0.02028 0.000001000.00000 60 D14 -0.13159 -0.21905 0.000001000.00000 61 D15 -0.14855 -0.19135 0.000001000.00000 62 D16 -0.14244 -0.19764 0.000001000.00000 63 D17 0.19336 0.18906 0.000001000.00000 64 D18 0.17639 0.21676 0.000001000.00000 65 D19 0.18251 0.21047 0.000001000.00000 66 D20 -0.03789 -0.05239 0.000001000.00000 67 D21 -0.03676 -0.01288 0.000001000.00000 68 D22 0.00279 -0.00307 0.000001000.00000 69 D23 0.00392 0.03644 0.000001000.00000 70 D24 -0.09908 -0.07627 0.000001000.00000 71 D25 -0.09795 -0.03676 0.000001000.00000 72 D26 0.00617 0.05359 0.000001000.00000 73 D27 -0.09448 0.05069 0.000001000.00000 74 D28 0.00628 0.01635 0.000001000.00000 75 D29 -0.09437 0.01345 0.000001000.00000 76 D30 0.00436 0.03474 0.000001000.00000 77 D31 -0.00383 -0.01001 0.000001000.00000 78 D32 -0.03320 -0.03365 0.000001000.00000 79 D33 -0.05559 -0.04809 0.000001000.00000 80 D34 -0.04628 -0.03339 0.000001000.00000 81 D35 -0.12438 -0.02160 0.000001000.00000 82 D36 -0.14677 -0.03605 0.000001000.00000 83 D37 -0.13746 -0.02135 0.000001000.00000 84 D38 0.21378 0.15572 0.000001000.00000 85 D39 0.19139 0.14127 0.000001000.00000 86 D40 0.20070 0.15597 0.000001000.00000 87 D41 -0.03748 0.01282 0.000001000.00000 88 D42 -0.03737 -0.02442 0.000001000.00000 RFO step: Lambda0=6.027134811D-02 Lambda=-8.16688478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00469421 RMS(Int)= 0.43702395 Iteration 2 RMS(Cart)= 0.04169862 RMS(Int)= 0.42246180 Iteration 3 RMS(Cart)= 0.00338827 RMS(Int)= 0.39255338 Iteration 4 RMS(Cart)= 0.00036381 RMS(Int)= 0.36259726 Iteration 5 RMS(Cart)= 0.00030962 RMS(Int)= 0.33330092 Iteration 6 RMS(Cart)= 0.00031449 RMS(Int)= 0.30622603 Iteration 7 RMS(Cart)= 0.00026811 RMS(Int)= 0.28646978 Iteration 8 RMS(Cart)= 0.00012124 RMS(Int)= 0.27961165 Iteration 9 RMS(Cart)= 0.00006432 RMS(Int)= 0.27628918 Iteration 10 RMS(Cart)= 0.00005341 RMS(Int)= 0.27355912 Iteration 11 RMS(Cart)= 0.00004911 RMS(Int)= 0.27104139 Iteration 12 RMS(Cart)= 0.00004703 RMS(Int)= 0.26862151 Iteration 13 RMS(Cart)= 0.00004586 RMS(Int)= 0.26624438 Iteration 14 RMS(Cart)= 0.00004521 RMS(Int)= 0.26387467 Iteration 15 RMS(Cart)= 0.00004490 RMS(Int)= 0.26148087 Iteration 16 RMS(Cart)= 0.00004486 RMS(Int)= 0.25902379 Iteration 17 RMS(Cart)= 0.00004507 RMS(Int)= 0.25643707 Iteration 18 RMS(Cart)= 0.00004560 RMS(Int)= 0.25356538 Iteration 19 RMS(Cart)= 0.00004654 RMS(Int)= 0.24981299 Iteration 20 RMS(Cart)= 0.00004888 RMS(Int)= 0.13638268 Iteration 21 RMS(Cart)= 0.00000022 RMS(Int)= 0.10753962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61366 0.00608 0.00000 -0.01560 -0.01654 2.59712 R2 2.03980 -0.00262 0.00000 -0.00122 -0.00122 2.03858 R3 2.12365 -0.00270 0.00000 -0.00080 -0.00080 2.12284 R4 2.55843 -0.00137 0.00000 0.02095 0.02332 2.58174 R5 2.02736 -0.00083 0.00000 -0.00201 -0.00201 2.02535 R6 5.23253 0.00465 0.00000 -0.18718 -0.18865 5.04388 R7 2.04126 -0.00013 0.00000 0.00181 0.00181 2.04307 R8 2.15395 0.00250 0.00000 0.00446 0.00446 2.15841 R9 2.61542 -0.00487 0.00000 0.02050 0.01798 2.63340 R10 2.03473 -0.00181 0.00000 -0.00170 -0.00170 2.03303 R11 2.02696 -0.00179 0.00000 -0.00235 -0.00235 2.02461 R12 2.63794 -0.01858 0.00000 -0.03912 -0.03864 2.59929 R13 2.03632 -0.00432 0.00000 -0.00326 -0.00325 2.03307 R14 2.03583 -0.00124 0.00000 -0.00145 -0.00145 2.03439 R15 2.03072 -0.00248 0.00000 -0.00351 -0.00351 2.02722 R16 5.07130 0.02287 0.00000 0.11239 0.11415 5.18545 A1 2.82447 -0.03441 0.00000 -0.06789 -0.06726 2.75721 A2 1.93794 0.00456 0.00000 0.05873 0.05113 1.98908 A3 1.50881 0.03037 0.00000 0.00495 0.01013 1.51894 A4 2.17099 0.00246 0.00000 0.00660 0.00873 2.17973 A5 2.02996 0.00009 0.00000 0.00709 0.00495 2.03491 A6 2.07160 -0.00307 0.00000 -0.02037 -0.02108 2.05051 A7 1.50010 0.00412 0.00000 0.01808 0.02108 1.52117 A8 3.14128 0.04578 0.00000 0.02529 0.00031 3.14159 A9 1.90297 0.00227 0.00000 0.00000 -0.00928 1.89368 A10 1.64151 -0.00596 0.00000 -0.01918 -0.02109 1.62041 A11 2.56049 -0.01999 0.00000 0.04403 0.04139 2.60188 A12 1.23846 0.02250 0.00000 0.01376 0.00946 1.24791 A13 1.44966 0.00725 0.00000 0.06702 0.06527 1.51493 A14 1.79054 -0.00924 0.00000 -0.01004 -0.00892 1.78162 A15 1.73528 -0.00121 0.00000 -0.02400 -0.02353 1.71174 A16 2.05757 0.00394 0.00000 -0.01089 -0.01315 2.04442 A17 2.15969 -0.00525 0.00000 -0.00544 -0.00312 2.15657 A18 2.02840 0.00203 0.00000 0.00617 0.00561 2.03401 A19 2.14072 0.01051 0.00000 0.00572 0.00089 2.14161 A20 2.05568 -0.00579 0.00000 -0.00430 -0.00194 2.05373 A21 2.07141 -0.00506 0.00000 0.00029 0.00270 2.07411 A22 2.01947 0.00086 0.00000 0.01335 0.01140 2.03086 A23 2.15609 0.00047 0.00000 0.00739 0.00670 2.16280 A24 2.02130 0.00156 0.00000 0.00352 0.00383 2.02513 A25 1.34561 -0.00163 0.00000 0.01681 0.01287 1.35847 A26 1.48817 -0.03348 0.00000 -0.08506 -0.08107 1.40710 A27 2.99462 -0.00329 0.00000 -0.08682 -0.08501 2.90961 A28 1.66932 0.00665 0.00000 -0.04905 -0.04446 1.62486 A29 1.76666 -0.00876 0.00000 -0.03347 -0.03471 1.73196 A30 1.66995 -0.00494 0.00000 0.02610 0.02437 1.69432 D1 1.63149 0.01535 0.00000 -0.01062 -0.01043 1.62106 D2 -1.35132 0.01951 0.00000 0.04073 0.03953 -1.31179 D3 -1.22268 -0.00557 0.00000 0.01381 0.02723 -1.19545 D4 2.07769 -0.00142 0.00000 0.06517 0.07719 2.15488 D5 -1.83139 0.00078 0.00000 0.01573 0.01939 -1.81200 D6 -0.22024 0.00197 0.00000 -0.23020 -0.94367 -1.16391 D7 0.77856 -0.01886 0.00000 0.07641 0.07561 0.85417 D8 1.14791 -0.00319 0.00000 -0.03438 -0.02876 1.11916 D9 2.75907 -0.00200 0.00000 -0.28031 -0.99182 1.76725 D10 -2.52532 -0.02283 0.00000 0.02630 0.02747 -2.49785 D11 -0.15467 0.00955 0.00000 0.03113 0.02249 -0.13218 D12 1.88923 0.01516 0.00000 0.03283 0.02199 1.91121 D13 -2.30423 0.01396 0.00000 0.02780 0.01731 -2.28692 D14 2.98723 -0.03631 0.00000 0.00581 0.02218 3.00941 D15 -1.25205 -0.03070 0.00000 0.00751 0.02167 -1.23038 D16 0.83768 -0.03190 0.00000 0.00248 0.01700 0.85467 D17 -2.23492 0.01342 0.00000 -0.03357 -0.03294 -2.26787 D18 -0.19102 0.01903 0.00000 -0.03187 -0.03345 -0.22447 D19 1.89871 0.01784 0.00000 -0.03690 -0.03813 1.86058 D20 1.58266 -0.01028 0.00000 0.00529 0.00582 1.58847 D21 -1.36869 -0.00762 0.00000 -0.00512 -0.00481 -1.37350 D22 -0.17322 -0.00347 0.00000 -0.01818 -0.01746 -0.19068 D23 -3.12456 -0.00081 0.00000 -0.02859 -0.02809 3.13053 D24 -3.01242 -0.00674 0.00000 0.02077 0.02063 -2.99178 D25 0.31942 -0.00408 0.00000 0.01036 0.01001 0.32943 D26 0.26215 0.00197 0.00000 -0.02796 -0.02760 0.23455 D27 2.95000 0.00953 0.00000 0.03316 0.03233 2.98233 D28 -3.07132 -0.00076 0.00000 -0.01793 -0.01734 -3.08867 D29 -0.38347 0.00679 0.00000 0.04319 0.04259 -0.34088 D30 1.87908 -0.00751 0.00000 -0.04251 -0.04549 1.83359 D31 -1.10374 -0.00335 0.00000 0.00884 0.00447 -1.09927 D32 -0.08279 0.00041 0.00000 0.02445 0.02259 -0.06020 D33 -2.13608 -0.00043 0.00000 0.03128 0.02788 -2.10820 D34 2.09173 0.00121 0.00000 0.02766 0.02519 2.11692 D35 2.98205 -0.00092 0.00000 0.01770 0.01909 3.00114 D36 0.92876 -0.00175 0.00000 0.02453 0.02439 0.95314 D37 -1.12662 -0.00011 0.00000 0.02091 0.02169 -1.10493 D38 2.80220 -0.00602 0.00000 -0.18657 -0.18355 2.61865 D39 0.74891 -0.00686 0.00000 -0.17974 -0.17826 0.57065 D40 -1.30646 -0.00522 0.00000 -0.18336 -0.18096 -1.48742 D41 -1.57647 0.00821 0.00000 0.03269 0.03257 -1.54390 D42 1.37324 0.00547 0.00000 0.04272 0.04283 1.41607 Item Value Threshold Converged? Maximum Force 0.045782 0.000450 NO RMS Force 0.012928 0.000300 NO Maximum Displacement 0.135556 0.001800 NO RMS Displacement 0.045946 0.001200 NO Predicted change in Energy=-7.340740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901797 2.804131 0.036925 2 6 0 1.269263 1.505433 0.296052 3 6 0 1.071226 0.453134 -0.552447 4 6 0 -0.948096 -0.274285 1.034162 5 6 0 -0.522094 0.727136 1.904577 6 6 0 -1.002469 2.014776 1.848096 7 1 0 0.281191 3.686506 0.035334 8 1 0 1.560782 1.281077 1.302713 9 1 0 0.328004 0.517383 2.529717 10 1 0 -1.884279 2.170195 1.250417 11 1 0 -0.798168 2.762966 2.589230 12 1 0 1.495544 3.291450 -0.782785 13 1 0 0.914504 -0.379605 -1.223910 14 1 0 1.443823 0.749610 -1.590644 15 1 0 -1.805239 -0.059204 0.420598 16 1 0 -0.686763 -1.307223 1.146386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374335 0.000000 3 C 2.429661 1.366199 0.000000 4 C 3.727363 2.937496 2.669107 0.000000 5 C 3.135203 2.530229 2.941209 1.393536 0.000000 6 C 2.744021 2.798042 3.535752 2.430071 1.375488 7 H 1.078768 2.408597 3.379990 4.265756 3.591268 8 H 2.087145 1.071767 2.089683 2.964075 2.237736 9 H 3.431103 2.617531 3.171158 2.119399 1.075855 10 H 3.104297 3.361183 3.864405 2.626536 2.089472 11 H 3.066894 3.333816 4.324360 3.415495 2.165541 12 H 1.123361 2.098798 2.879086 4.689045 4.227113 13 H 3.424331 2.447347 1.081147 2.929037 3.616091 14 H 2.676533 2.039941 1.142181 3.695841 4.010224 15 H 3.959033 3.451980 3.079506 1.075832 2.113524 16 H 4.545070 3.529892 3.012543 1.071377 2.177289 6 7 8 9 10 6 C 0.000000 7 H 2.780030 0.000000 8 H 2.721399 3.004944 0.000000 9 H 2.115880 4.033296 1.899607 0.000000 10 H 1.076552 2.909448 3.558330 3.043451 0.000000 11 H 1.072757 2.922384 3.068512 2.512857 1.823029 12 H 3.845972 1.516589 2.897440 4.475630 4.100528 13 H 4.341090 4.303492 3.091822 3.903624 4.522938 14 H 4.405669 3.552587 2.944087 4.275085 4.600647 15 H 2.642647 4.304877 3.728884 3.054761 2.380140 16 H 3.409947 5.206602 3.431501 2.504505 3.679307 11 12 13 14 15 11 H 0.000000 12 H 4.112287 0.000000 13 H 5.229631 3.742840 0.000000 14 H 5.152812 2.667632 1.299923 0.000000 15 H 3.698892 4.854914 3.194380 3.905852 0.000000 16 H 4.319797 5.443525 3.007130 4.032529 1.826282 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.560586 -1.059451 -0.178238 2 6 0 -1.158544 0.074368 0.486303 3 6 0 -1.154842 1.332457 -0.046330 4 6 0 1.490979 1.078037 -0.289299 5 6 0 1.364422 -0.108754 0.430043 6 6 0 1.170250 -1.328115 -0.176112 7 1 0 -1.471319 -1.952431 -0.776867 8 1 0 -0.644350 -0.070968 1.415371 9 1 0 1.253159 -0.036413 1.497681 10 1 0 1.340889 -1.366434 -1.238364 11 1 0 1.210294 -2.266981 0.341318 12 1 0 -2.662523 -1.095600 -0.393570 13 1 0 -1.151908 2.328050 -0.467835 14 1 0 -2.169858 1.522357 -0.534448 15 1 0 1.612268 0.995303 -1.355066 16 1 0 1.773276 2.011857 0.153576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540078 2.9873533 2.0347481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6416248230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.260475194 A.U. after 17 cycles Convg = 0.6349D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052593173 0.059461926 -0.087936601 2 6 0.009470921 -0.020345485 0.075254408 3 6 0.042915233 0.018127919 -0.114702369 4 6 -0.004763713 0.018029426 -0.002098858 5 6 -0.013282739 0.002895271 0.001656745 6 6 -0.023221300 -0.027295762 0.005872365 7 1 -0.005921146 -0.006962752 0.075810916 8 1 -0.023639021 -0.003322167 0.006117348 9 1 -0.009239754 -0.002854453 0.007142027 10 1 0.002437197 0.005382647 -0.000920643 11 1 0.010601769 0.000909358 -0.005691084 12 1 -0.018614487 -0.041981458 -0.031798834 13 1 0.004988069 -0.059131604 0.072550669 14 1 -0.033549784 0.057206943 0.002310647 15 1 0.002129612 -0.002838368 -0.001998707 16 1 0.007095969 0.002718558 -0.001568031 ------------------------------------------------------------------- Cartesian Forces: Max 0.114702369 RMS 0.035513031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. NTrRot= -1 NTRed= 88 NAtoms= 16 NSkip= 46 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in C:\G09W\l103.exe at Fri Dec 09 15:40:52 2011. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1