Entering Link 1 = C:\G09W\l1.exe PID= 4756. 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 20-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoTS631Gram209.c hk ---------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=(connectivity) ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- TS opt B3LYP (6-31G*) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.24835 0.7101 -0.28662 H 1.83157 1.23988 -1.05683 C 0.37 1.41701 0.51234 H 0.24833 2.49989 0.37054 H 0.07934 1.04666 1.50734 C 1.26183 -0.68708 -0.28654 H 1.85516 -1.20533 -1.05692 C 0.39743 -1.41119 0.5122 H 0.09859 -1.04815 1.50763 H 0.29582 -2.49602 0.36917 C -1.44919 -0.70407 -0.2528 H -1.98919 -1.26012 0.52803 H -1.2874 -1.25171 -1.19253 C -1.46284 0.67877 -0.25149 H -1.31329 1.2313 -1.19039 H -2.01241 1.22239 0.53142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3973 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.7116 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.1184 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.4015 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.3904 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.5752 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.3679 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.1202 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.3914 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.4021 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.3692 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.5774 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.646 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4067 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 122.9461 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 121.1739 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 89.8906 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 119.9925 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 121.2217 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 89.7727 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 126.6169 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.7684 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 84.6697 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 88.3329 calculate D2E/DX2 analytically ! ! A13 A(5,3,15) 115.455 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 72.6758 calculate D2E/DX2 analytically ! ! A15 A(15,3,16) 45.6357 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 118.3899 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 121.1976 calculate D2E/DX2 analytically ! ! A18 A(1,6,11) 89.8063 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6369 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 122.9683 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 121.3079 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9938 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 126.5126 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 89.6422 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7164 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 72.6793 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 115.4292 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 88.335 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 84.7396 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 45.6152 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 49.9787 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 47.9623 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 120.1824 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 81.1048 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.207 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.9837 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 43.7316 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 73.7336 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 117.811 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 98.6827 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 79.027 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 76.1347 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 134.5613 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9905 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0172 calculate D2E/DX2 analytically ! ! A47 A(1,14,4) 47.977 calculate D2E/DX2 analytically ! ! A48 A(1,14,5) 49.958 calculate D2E/DX2 analytically ! ! A49 A(1,14,11) 90.096 calculate D2E/DX2 analytically ! ! A50 A(1,14,15) 81.2078 calculate D2E/DX2 analytically ! ! A51 A(1,14,16) 120.1946 calculate D2E/DX2 analytically ! ! A52 A(3,14,11) 109.8935 calculate D2E/DX2 analytically ! ! A53 A(4,14,5) 43.776 calculate D2E/DX2 analytically ! ! A54 A(4,14,11) 134.493 calculate D2E/DX2 analytically ! ! A55 A(4,14,15) 76.1444 calculate D2E/DX2 analytically ! ! A56 A(4,14,16) 79.0828 calculate D2E/DX2 analytically ! ! A57 A(5,14,11) 98.6057 calculate D2E/DX2 analytically ! ! A58 A(5,14,15) 117.8755 calculate D2E/DX2 analytically ! ! A59 A(5,14,16) 73.74 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0199 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9787 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2923 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.6458 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -155.6309 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 84.3564 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) 113.4176 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -169.1206 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 34.6027 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,15) -85.41 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) -56.3488 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) -0.0087 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -169.8835 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -128.0875 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 169.8811 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 0.0063 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) 41.8023 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,7) 128.1081 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,8) -41.7667 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,11) 0.0293 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,4) -75.2394 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,5) -134.4206 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,11) 124.3905 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,15) 3.9934 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,16) -110.2228 calculate D2E/DX2 analytically ! ! D23 D(6,1,14,4) 160.3126 calculate D2E/DX2 analytically ! ! D24 D(6,1,14,5) 101.1315 calculate D2E/DX2 analytically ! ! D25 D(6,1,14,11) -0.0574 calculate D2E/DX2 analytically ! ! D26 D(6,1,14,15) -120.4546 calculate D2E/DX2 analytically ! ! D27 D(6,1,14,16) 125.3293 calculate D2E/DX2 analytically ! ! D28 D(1,6,8,9) -34.6115 calculate D2E/DX2 analytically ! ! D29 D(1,6,8,10) 169.0238 calculate D2E/DX2 analytically ! ! D30 D(1,6,8,12) 56.345 calculate D2E/DX2 analytically ! ! D31 D(1,6,8,13) 85.3084 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 155.638 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -0.7267 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) -113.4055 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) -84.4422 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,9) -101.2494 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,10) -160.3627 calculate D2E/DX2 analytically ! ! D38 D(1,6,11,12) -125.533 calculate D2E/DX2 analytically ! ! D39 D(1,6,11,13) 120.3263 calculate D2E/DX2 analytically ! ! D40 D(1,6,11,14) -0.0574 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) 134.3804 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) 75.2671 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) 110.0968 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) -4.044 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) -124.4277 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 0.0296 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,3) -23.2388 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,4) -20.4489 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,5) -49.397 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) 79.9181 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) -125.5326 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) 23.341 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,3) 0.0726 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,4) 2.8624 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,5) -26.0856 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) 103.2295 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) -102.2212 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) 49.4894 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,3) 26.2211 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,4) 29.0109 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,5) 0.0628 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) 129.3779 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) -76.0728 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) 20.5961 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,3) -2.6722 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,4) 0.1176 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,5) -28.8305 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) 100.4846 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) -104.9661 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) 125.6607 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,3) 102.3924 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,4) 105.1822 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,5) 76.2341 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) -154.4508 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) 0.0985 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) -79.8048 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,3) -103.0732 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,4) -100.2833 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,5) -129.2314 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) 0.0837 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) 154.633 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 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 1.248350 0.710103 -0.286617 2 1 0 1.831571 1.239883 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295821 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528031 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101834 0.000000 3 C 1.381864 2.151708 0.000000 4 H 2.152965 2.476222 1.098884 0.000000 5 H 2.167522 3.111692 1.100762 1.852771 0.000000 6 C 1.397250 2.152010 2.420904 3.408191 2.760827 7 H 2.151849 2.445324 3.397782 4.283482 3.847132 8 C 2.421170 3.398057 2.828339 3.916493 2.670686 9 H 2.762737 3.848994 2.672317 3.728805 2.094897 10 H 3.408307 4.283564 3.916348 4.996136 3.727316 11 C 3.045945 3.897286 2.897225 3.679069 2.915408 12 H 3.876477 4.833216 3.568340 4.378240 3.249477 13 H 3.331583 3.994304 3.574305 4.344676 3.799977 14 C 2.711599 3.437523 2.118432 2.575175 2.367946 15 H 2.765940 3.147703 2.401502 2.546458 3.041584 16 H 3.400617 4.159212 2.390426 2.601700 2.314893 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381845 2.151617 0.000000 9 H 2.168534 3.112419 1.100913 0.000000 10 H 2.152989 2.476110 1.098918 1.852387 0.000000 11 C 2.711288 3.437527 2.120206 2.369211 2.577396 12 H 3.400148 4.158610 2.391448 2.315896 2.602676 13 H 2.763736 3.145829 2.402124 3.041925 2.548290 14 C 3.048051 3.899697 2.900307 2.918018 3.682031 15 H 3.335923 3.999253 3.578846 3.803761 4.349061 16 H 3.877605 4.834742 3.569804 3.250334 4.379590 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099622 1.858195 0.000000 14 C 1.382909 2.154991 2.154779 0.000000 15 H 2.154813 3.101127 2.483151 1.099628 0.000000 16 H 2.154875 2.482623 3.101422 1.100231 1.858351 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 1.248350 0.710103 -0.286617 2 1 0 1.831571 1.239883 -1.056828 3 6 0 0.370000 1.417012 0.512339 4 1 0 0.248326 2.499895 0.370541 5 1 0 0.079338 1.046663 1.507343 6 6 0 1.261832 -0.687082 -0.286536 7 1 0 1.855158 -1.205328 -1.056917 8 6 0 0.397434 -1.411194 0.512196 9 1 0 0.098592 -1.048145 1.507635 10 1 0 0.295821 -2.496015 0.369166 11 6 0 -1.449193 -0.704074 -0.252802 12 1 0 -1.989186 -1.260122 0.528031 13 1 0 -1.287405 -1.251712 -1.192528 14 6 0 -1.462841 0.678767 -0.251493 15 1 0 -1.313286 1.231303 -1.190385 16 1 0 -2.012413 1.222390 0.531419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769471 3.8581185 2.4541380 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6270486883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19750763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541160235 A.U. after 13 cycles Convg = 0.7533D-08 -V/T = 2.0105 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461466. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.29D-01 1.71D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.32D-02 4.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.44D-04 1.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.70D-07 7.52D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.93D-10 2.01D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18911 -10.18908 -10.18317 -10.18257 -10.17141 Alpha occ. eigenvalues -- -10.17086 -0.80662 -0.73845 -0.71277 -0.61432 Alpha occ. eigenvalues -- -0.57357 -0.50903 -0.48555 -0.46153 -0.41835 Alpha occ. eigenvalues -- -0.40154 -0.39777 -0.36362 -0.35367 -0.33749 Alpha occ. eigenvalues -- -0.33230 -0.22535 -0.21158 Alpha virt. eigenvalues -- 0.00308 0.02653 0.08944 0.10635 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14416 0.14925 0.17123 0.20233 Alpha virt. eigenvalues -- 0.20238 0.23629 0.24777 0.29435 0.32705 Alpha virt. eigenvalues -- 0.36790 0.42900 0.47526 0.50836 0.51988 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58039 0.61249 0.63523 Alpha virt. eigenvalues -- 0.64128 0.65377 0.68953 0.69743 0.75286 Alpha virt. eigenvalues -- 0.76197 0.81580 0.84577 0.85530 0.85820 Alpha virt. eigenvalues -- 0.86436 0.87626 0.88831 0.93000 0.94781 Alpha virt. eigenvalues -- 0.95458 0.97814 1.02256 1.07185 1.10047 Alpha virt. eigenvalues -- 1.13937 1.18512 1.26401 1.27574 1.40324 Alpha virt. eigenvalues -- 1.47000 1.50325 1.56774 1.64385 1.64838 Alpha virt. eigenvalues -- 1.73135 1.78243 1.79342 1.93890 1.94373 Alpha virt. eigenvalues -- 1.96294 1.96778 2.01130 2.05141 2.06815 Alpha virt. eigenvalues -- 2.09556 2.13991 2.20949 2.21763 2.23272 Alpha virt. eigenvalues -- 2.27591 2.29266 2.44897 2.52540 2.58080 Alpha virt. eigenvalues -- 2.60868 2.61725 2.66861 2.70986 2.87621 Alpha virt. eigenvalues -- 3.05436 4.14012 4.23684 4.27676 4.30711 Alpha virt. eigenvalues -- 4.44649 4.54438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797644 0.369468 0.532752 -0.027445 -0.028641 0.589244 2 H 0.369468 0.617882 -0.059952 -0.006837 0.004946 -0.043499 3 C 0.532752 -0.059952 5.122682 0.361269 0.369206 -0.044813 4 H -0.027445 -0.006837 0.361269 0.574342 -0.040148 0.005415 5 H -0.028641 0.004946 0.369206 -0.040148 0.570100 -0.013306 6 C 0.589244 -0.043499 -0.044813 0.005415 -0.013306 4.797418 7 H -0.043513 -0.008158 0.006703 -0.000154 -0.000027 0.369449 8 C -0.044894 0.006705 -0.035525 0.000519 0.005860 0.532654 9 H -0.013245 -0.000027 0.005803 -0.000094 0.007045 -0.028605 10 H 0.005407 -0.000154 0.000519 -0.000009 -0.000095 -0.027418 11 C -0.033155 0.000022 -0.021119 0.001578 -0.008357 -0.027055 12 H 0.000973 0.000009 0.001392 -0.000045 0.000789 0.000664 13 H 0.000709 -0.000015 0.001284 -0.000047 -0.000007 -0.004241 14 C -0.027169 0.001086 0.135040 -0.008585 -0.021479 -0.032978 15 H -0.004267 0.000783 -0.015485 -0.001439 0.001797 0.000692 16 H 0.000681 -0.000079 -0.014077 0.000293 -0.003823 0.000967 7 8 9 10 11 12 1 C -0.043513 -0.044894 -0.013245 0.005407 -0.033155 0.000973 2 H -0.008158 0.006705 -0.000027 -0.000154 0.000022 0.000009 3 C 0.006703 -0.035525 0.005803 0.000519 -0.021119 0.001392 4 H -0.000154 0.000519 -0.000094 -0.000009 0.001578 -0.000045 5 H -0.000027 0.005860 0.007045 -0.000095 -0.008357 0.000789 6 C 0.369449 0.532654 -0.028605 -0.027418 -0.027055 0.000664 7 H 0.617866 -0.059926 0.004937 -0.006838 0.001085 -0.000079 8 C -0.059926 5.122869 0.369161 0.361250 0.134993 -0.014061 9 H 0.004937 0.369161 0.570029 -0.040212 -0.021390 -0.003812 10 H -0.006838 0.361250 -0.040212 0.574347 -0.008514 0.000302 11 C 0.001085 0.134993 -0.021390 -0.008514 5.055304 0.373476 12 H -0.000079 -0.014061 -0.003812 0.000302 0.373476 0.574322 13 H 0.000784 -0.015479 0.001792 -0.001426 0.381331 -0.038582 14 C 0.000025 -0.020974 -0.008294 0.001565 0.538483 -0.037931 15 H -0.000015 0.001288 -0.000008 -0.000046 -0.034274 0.004504 16 H 0.000009 0.001374 0.000789 -0.000044 -0.037926 -0.008051 13 14 15 16 1 C 0.000709 -0.027169 -0.004267 0.000681 2 H -0.000015 0.001086 0.000783 -0.000079 3 C 0.001284 0.135040 -0.015485 -0.014077 4 H -0.000047 -0.008585 -0.001439 0.000293 5 H -0.000007 -0.021479 0.001797 -0.003823 6 C -0.004241 -0.032978 0.000692 0.000967 7 H 0.000784 0.000025 -0.000015 0.000009 8 C -0.015479 -0.020974 0.001288 0.001374 9 H 0.001792 -0.008294 -0.000008 0.000789 10 H -0.001426 0.001565 -0.000046 -0.000044 11 C 0.381331 0.538483 -0.034274 -0.037926 12 H -0.038582 -0.037931 0.004504 -0.008051 13 H 0.558384 -0.034279 -0.008091 0.004510 14 C -0.034279 5.055296 0.381387 0.373483 15 H -0.008091 0.381387 0.558321 -0.038586 16 H 0.004510 0.373483 -0.038586 0.574333 Mulliken atomic charges: 1 1 C -0.074548 2 H 0.117820 3 C -0.345678 4 H 0.141384 5 H 0.156141 6 C -0.074589 7 H 0.117852 8 C -0.345812 9 H 0.156132 10 H 0.141366 11 C -0.294484 12 H 0.146130 13 H 0.153372 14 C -0.294675 15 H 0.153440 16 H 0.146148 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043272 3 C -0.048153 6 C 0.043264 8 C -0.048314 11 C 0.005019 14 C 0.004913 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.506362 2 H 0.486364 3 C -0.799990 4 H 0.510845 5 H 0.331548 6 C -0.506399 7 H 0.486453 8 C -0.800246 9 H 0.332003 10 H 0.510919 11 C -0.855995 12 H 0.448114 13 H 0.384784 14 C -0.855395 15 H 0.385444 16 H 0.447912 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.019998 2 H 0.000000 3 C 0.042403 4 H 0.000000 5 H 0.000000 6 C -0.019945 7 H 0.000000 8 C 0.042677 9 H 0.000000 10 H 0.000000 11 C -0.023097 12 H 0.000000 13 H 0.000000 14 C -0.022039 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 581.8690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4783 Y= -0.0041 Z= 0.0507 Tot= 0.4810 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1533 YY= -35.7516 ZZ= -36.9516 XY= -0.0521 XZ= -2.6928 YZ= -0.0273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2011 YY= 2.2006 ZZ= 1.0006 XY= -0.0521 XZ= -2.6928 YZ= -0.0273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9023 YYY= -0.0299 ZZZ= 0.4801 XYY= -1.1886 XXY= 0.0304 XXZ= -1.2433 XZZ= -0.9463 YZZ= -0.0088 YYZ= -1.5424 XYZ= 0.0076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5432 YYYY= -310.7030 ZZZZ= -106.8266 XXXY= -0.2247 XXXZ= -16.2913 YYYX= -0.2143 YYYZ= -0.1378 ZZZX= -3.0154 ZZZY= -0.0354 XXYY= -115.3670 XXZZ= -77.2215 YYZZ= -72.4042 XXYZ= -0.0648 YYXZ= -4.6911 ZZXY= -0.0129 N-N= 2.286270486883D+02 E-N=-9.993352339620D+02 KE= 2.321134019351D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.884 -0.127 132.875 -8.559 -0.106 76.631 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024602794 -0.010082889 -0.008656294 2 1 -0.006218363 -0.003623736 0.004949016 3 6 -0.026262491 0.006095997 0.005138756 4 1 0.004086641 -0.006705973 0.004220110 5 1 0.006129499 0.005030806 -0.007821845 6 6 0.024432462 0.010594775 -0.008675825 7 1 -0.006301477 0.003482615 0.004966021 8 6 -0.026268093 -0.006566020 0.005186569 9 1 0.006311764 -0.004817493 -0.007922484 10 1 0.003960440 0.006793508 0.004179263 11 6 0.006899518 -0.036586258 0.004287121 12 1 -0.001102284 0.005203568 -0.009901187 13 1 -0.007874582 0.005650777 0.007779416 14 6 0.006369828 0.036537240 0.004429366 15 1 -0.007717163 -0.005807097 0.007783369 16 1 -0.001048494 -0.005199820 -0.009941374 ------------------------------------------------------------------- Cartesian Forces: Max 0.036586258 RMS 0.012078243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021531695 RMS 0.003280835 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01997 0.00085 0.00234 0.00700 0.00795 Eigenvalues --- 0.00843 0.00981 0.01047 0.01111 0.01168 Eigenvalues --- 0.01485 0.01600 0.01781 0.01850 0.01857 Eigenvalues --- 0.02294 0.02626 0.02954 0.03284 0.04131 Eigenvalues --- 0.04172 0.05178 0.05308 0.05610 0.07444 Eigenvalues --- 0.07783 0.09410 0.10641 0.22440 0.22738 Eigenvalues --- 0.25729 0.25816 0.26682 0.26810 0.27628 Eigenvalues --- 0.27635 0.31484 0.32684 0.32792 0.36075 Eigenvalues --- 0.37762 0.51410 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R10 D28 1 0.34013 0.33955 0.22120 0.22074 0.17531 D6 D74 R8 D81 R19 1 -0.17520 -0.16222 0.16206 0.16188 0.16164 RFO step: Lambda0=6.223258369D-03 Lambda=-1.01201096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.481 Iteration 1 RMS(Cart)= 0.01483838 RMS(Int)= 0.00017326 Iteration 2 RMS(Cart)= 0.00011909 RMS(Int)= 0.00010688 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 -0.00849 0.00000 -0.01185 -0.01185 2.07031 R2 2.61134 0.01165 0.00000 0.00380 0.00354 2.61488 R3 2.64042 -0.00529 0.00000 0.00380 0.00368 2.64411 R4 5.12418 0.00722 0.00000 0.10736 0.10735 5.23153 R5 2.07659 -0.00515 0.00000 -0.01088 -0.01107 2.06552 R6 2.08014 -0.00772 0.00000 -0.01565 -0.01567 2.06446 R7 4.00326 -0.00190 0.00000 0.09293 0.09286 4.09611 R8 4.53818 -0.00147 0.00000 0.06692 0.06713 4.60531 R9 4.51725 -0.00247 0.00000 0.07136 0.07145 4.58870 R10 4.86638 -0.00220 0.00000 0.09316 0.09325 4.95963 R11 4.47477 -0.00090 0.00000 0.03577 0.03583 4.51060 R12 2.08222 -0.00850 0.00000 -0.01188 -0.01188 2.07034 R13 2.61131 0.01165 0.00000 0.00383 0.00356 2.61487 R14 5.12359 0.00722 0.00000 0.10742 0.10741 5.23100 R15 2.08042 -0.00778 0.00000 -0.01577 -0.01580 2.06462 R16 2.07665 -0.00513 0.00000 -0.01089 -0.01107 2.06558 R17 4.00661 -0.00193 0.00000 0.09199 0.09191 4.09852 R18 4.51918 -0.00247 0.00000 0.07063 0.07072 4.58990 R19 4.53936 -0.00146 0.00000 0.06678 0.06699 4.60635 R20 4.47716 -0.00092 0.00000 0.03519 0.03525 4.51241 R21 4.87057 -0.00224 0.00000 0.09244 0.09253 4.96310 R22 2.07911 -0.00680 0.00000 -0.01357 -0.01369 2.06542 R23 2.07798 -0.00882 0.00000 -0.01504 -0.01520 2.06278 R24 2.61332 0.02153 0.00000 0.00646 0.00657 2.61989 R25 2.07800 -0.00879 0.00000 -0.01504 -0.01521 2.06279 R26 2.07914 -0.00680 0.00000 -0.01359 -0.01371 2.06543 A1 2.08822 -0.00022 0.00000 -0.00620 -0.00619 2.08203 A2 2.06659 -0.00117 0.00000 -0.00167 -0.00184 2.06475 A3 2.14581 -0.00067 0.00000 -0.01447 -0.01439 2.13143 A4 2.11488 0.00121 0.00000 0.00475 0.00472 2.11960 A5 1.56889 0.00261 0.00000 0.00015 0.00017 1.56905 A6 2.09426 -0.00062 0.00000 0.00221 0.00205 2.09632 A7 2.11572 -0.00101 0.00000 -0.00219 -0.00216 2.11355 A8 1.56683 0.00209 0.00000 0.01905 0.01897 1.58580 A9 2.20988 -0.00076 0.00000 0.00018 0.00030 2.21018 A10 2.00309 -0.00015 0.00000 -0.00065 -0.00054 2.00255 A11 1.47776 0.00214 0.00000 0.01566 0.01565 1.49342 A12 1.54170 0.00254 0.00000 0.01376 0.01373 1.55543 A13 2.01507 0.00017 0.00000 -0.03252 -0.03245 1.98262 A14 1.26843 0.00264 0.00000 -0.01473 -0.01489 1.25355 A15 0.79649 -0.00293 0.00000 -0.01861 -0.01839 0.77810 A16 2.06629 -0.00117 0.00000 -0.00156 -0.00173 2.06456 A17 2.11530 0.00121 0.00000 0.00462 0.00459 2.11989 A18 1.56742 0.00263 0.00000 0.00048 0.00049 1.56791 A19 2.08806 -0.00023 0.00000 -0.00618 -0.00618 2.08188 A20 2.14620 -0.00069 0.00000 -0.01459 -0.01450 2.13170 A21 2.11722 -0.00107 0.00000 -0.00276 -0.00273 2.11449 A22 2.09429 -0.00062 0.00000 0.00214 0.00198 2.09626 A23 2.20806 -0.00074 0.00000 0.00070 0.00081 2.20888 A24 1.56455 0.00211 0.00000 0.01945 0.01937 1.58392 A25 2.00218 -0.00009 0.00000 -0.00027 -0.00016 2.00201 A26 1.26849 0.00268 0.00000 -0.01449 -0.01465 1.25384 A27 2.01462 0.00018 0.00000 -0.03229 -0.03222 1.98240 A28 1.54174 0.00254 0.00000 0.01382 0.01379 1.55553 A29 1.47898 0.00212 0.00000 0.01573 0.01572 1.49471 A30 0.79613 -0.00293 0.00000 -0.01850 -0.01828 0.77785 A31 0.87229 -0.00022 0.00000 -0.01911 -0.01898 0.85331 A32 0.83710 0.00065 0.00000 -0.01867 -0.01840 0.81870 A33 2.09758 0.00292 0.00000 -0.01560 -0.01547 2.08211 A34 1.41555 0.00240 0.00000 0.00437 0.00425 1.41980 A35 1.57441 -0.00264 0.00000 -0.00050 -0.00052 1.57389 A36 1.91958 -0.00110 0.00000 -0.00564 -0.00559 1.91399 A37 0.76326 -0.00225 0.00000 -0.01755 -0.01742 0.74584 A38 1.28689 0.00200 0.00000 0.00089 0.00090 1.28780 A39 2.05619 0.00050 0.00000 -0.01278 -0.01280 2.04339 A40 1.72234 0.00013 0.00000 0.00058 0.00054 1.72288 A41 1.37928 0.00208 0.00000 0.00255 0.00240 1.38168 A42 1.32880 0.00233 0.00000 0.00300 0.00291 1.33171 A43 2.34854 -0.00221 0.00000 -0.01758 -0.01733 2.33120 A44 2.01199 -0.00050 0.00000 0.00016 0.00012 2.01211 A45 2.09423 -0.00019 0.00000 0.00301 0.00294 2.09717 A46 2.09470 -0.00040 0.00000 0.00218 0.00220 2.09690 A47 0.83736 0.00064 0.00000 -0.01872 -0.01845 0.81891 A48 0.87193 -0.00019 0.00000 -0.01898 -0.01885 0.85308 A49 1.57247 -0.00260 0.00000 -0.00013 -0.00014 1.57233 A50 1.41734 0.00238 0.00000 0.00400 0.00388 1.42122 A51 2.09779 0.00290 0.00000 -0.01561 -0.01548 2.08231 A52 1.91800 -0.00104 0.00000 -0.00521 -0.00515 1.91285 A53 0.76404 -0.00226 0.00000 -0.01776 -0.01762 0.74642 A54 2.34735 -0.00217 0.00000 -0.01722 -0.01697 2.33037 A55 1.32897 0.00232 0.00000 0.00269 0.00260 1.33157 A56 1.38026 0.00207 0.00000 0.00251 0.00236 1.38261 A57 1.72099 0.00020 0.00000 0.00120 0.00116 1.72216 A58 2.05732 0.00047 0.00000 -0.01325 -0.01327 2.04405 A59 1.28701 0.00196 0.00000 0.00073 0.00074 1.28775 A60 2.09474 -0.00040 0.00000 0.00217 0.00219 2.09694 A61 2.09402 -0.00018 0.00000 0.00306 0.00299 2.09701 A62 2.01223 -0.00051 0.00000 0.00009 0.00005 2.01228 D1 0.01127 -0.00360 0.00000 -0.03506 -0.03511 -0.02384 D2 -2.71627 0.00145 0.00000 -0.03315 -0.03319 -2.74946 D3 1.47230 0.00013 0.00000 -0.00603 -0.00610 1.46620 D4 1.97951 -0.00100 0.00000 -0.01112 -0.01111 1.96840 D5 -2.95171 -0.00225 0.00000 -0.01443 -0.01441 -2.96612 D6 0.60393 0.00280 0.00000 -0.01252 -0.01248 0.59145 D7 -1.49069 0.00148 0.00000 0.01460 0.01461 -1.47608 D8 -0.98347 0.00036 0.00000 0.00951 0.00960 -0.97387 D9 -0.00015 0.00001 0.00000 0.00012 0.00012 -0.00003 D10 -2.96503 0.00125 0.00000 0.02097 0.02107 -2.94396 D11 -2.23555 -0.00047 0.00000 0.01812 0.01802 -2.21753 D12 2.96498 -0.00124 0.00000 -0.02072 -0.02083 2.94415 D13 0.00011 0.00001 0.00000 0.00012 0.00012 0.00023 D14 0.72959 -0.00171 0.00000 -0.00272 -0.00293 0.72666 D15 2.23591 0.00048 0.00000 -0.01802 -0.01792 2.21799 D16 -0.72897 0.00173 0.00000 0.00282 0.00303 -0.72594 D17 0.00051 0.00001 0.00000 -0.00002 -0.00002 0.00049 D18 -1.31318 -0.00061 0.00000 -0.01007 -0.00994 -1.32312 D19 -2.34608 0.00277 0.00000 -0.00357 -0.00350 -2.34958 D20 2.17102 0.00025 0.00000 -0.00837 -0.00837 2.16265 D21 0.06970 0.00041 0.00000 -0.01025 -0.01029 0.05941 D22 -1.92375 -0.00063 0.00000 -0.01119 -0.01112 -1.93487 D23 2.79798 -0.00087 0.00000 -0.00167 -0.00155 2.79644 D24 1.76508 0.00251 0.00000 0.00483 0.00490 1.76998 D25 -0.00100 -0.00001 0.00000 0.00002 0.00002 -0.00098 D26 -2.10233 0.00015 0.00000 -0.00185 -0.00189 -2.10422 D27 2.18741 -0.00088 0.00000 -0.00279 -0.00272 2.18469 D28 -0.60409 -0.00280 0.00000 0.01246 0.01242 -0.59167 D29 2.95002 0.00227 0.00000 0.01506 0.01504 2.96506 D30 0.98341 -0.00034 0.00000 -0.00933 -0.00942 0.97398 D31 1.48891 -0.00146 0.00000 -0.01429 -0.01430 1.47462 D32 2.71639 -0.00144 0.00000 0.03308 0.03312 2.74951 D33 -0.01268 0.00362 0.00000 0.03568 0.03573 0.02305 D34 -1.97930 0.00101 0.00000 0.01129 0.01127 -1.96803 D35 -1.47379 -0.00011 0.00000 0.00633 0.00640 -1.46739 D36 -1.76713 -0.00248 0.00000 -0.00427 -0.00434 -1.77147 D37 -2.79886 0.00087 0.00000 0.00191 0.00179 -2.79707 D38 -2.19096 0.00090 0.00000 0.00322 0.00314 -2.18782 D39 2.10009 -0.00015 0.00000 0.00195 0.00199 2.10208 D40 -0.00100 -0.00001 0.00000 0.00002 0.00002 -0.00098 D41 2.34538 -0.00275 0.00000 0.00375 0.00369 2.34907 D42 1.31366 0.00059 0.00000 0.00993 0.00981 1.32347 D43 1.92155 0.00062 0.00000 0.01124 0.01117 1.93272 D44 -0.07058 -0.00042 0.00000 0.00997 0.01001 -0.06057 D45 -2.17167 -0.00028 0.00000 0.00805 0.00805 -2.16362 D46 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00049 D47 -0.40559 -0.00081 0.00000 0.01268 0.01247 -0.39313 D48 -0.35690 -0.00032 0.00000 0.01082 0.01061 -0.34629 D49 -0.86214 0.00074 0.00000 0.01950 0.01938 -0.84276 D50 1.39483 0.00127 0.00000 0.00432 0.00417 1.39901 D51 -2.19096 -0.00164 0.00000 0.01795 0.01783 -2.17312 D52 0.40738 0.00082 0.00000 -0.01275 -0.01254 0.39484 D53 0.00127 0.00000 0.00000 -0.00005 -0.00005 0.00122 D54 0.04996 0.00049 0.00000 -0.00190 -0.00191 0.04805 D55 -0.45528 0.00155 0.00000 0.00677 0.00687 -0.44841 D56 1.80169 0.00209 0.00000 -0.00841 -0.00834 1.79335 D57 -1.78410 -0.00082 0.00000 0.00523 0.00531 -1.77878 D58 0.86375 -0.00076 0.00000 -0.01967 -0.01955 0.84420 D59 0.45764 -0.00157 0.00000 -0.00697 -0.00706 0.45058 D60 0.50634 -0.00108 0.00000 -0.00882 -0.00892 0.49741 D61 0.00110 -0.00002 0.00000 -0.00015 -0.00015 0.00095 D62 2.25807 0.00051 0.00000 -0.01533 -0.01536 2.24271 D63 -1.32772 -0.00240 0.00000 -0.00170 -0.00170 -1.32942 D64 0.35947 0.00032 0.00000 -0.01086 -0.01064 0.34883 D65 -0.04664 -0.00049 0.00000 0.00184 0.00185 -0.04479 D66 0.00205 0.00000 0.00000 -0.00001 -0.00001 0.00204 D67 -0.50319 0.00106 0.00000 0.00867 0.00877 -0.49442 D68 1.75379 0.00160 0.00000 -0.00652 -0.00644 1.74734 D69 -1.83200 -0.00131 0.00000 0.00712 0.00721 -1.82479 D70 2.19319 0.00162 0.00000 -0.01828 -0.01816 2.17503 D71 1.78708 0.00081 0.00000 -0.00558 -0.00567 1.78141 D72 1.83578 0.00130 0.00000 -0.00743 -0.00753 1.82824 D73 1.33054 0.00236 0.00000 0.00124 0.00124 1.33178 D74 -2.69567 0.00289 0.00000 -0.01394 -0.01397 -2.70964 D75 0.00172 -0.00002 0.00000 -0.00031 -0.00031 0.00141 D76 -1.39286 -0.00127 0.00000 -0.00457 -0.00443 -1.39729 D77 -1.79897 -0.00208 0.00000 0.00813 0.00806 -1.79090 D78 -1.75027 -0.00159 0.00000 0.00628 0.00620 -1.74407 D79 -2.25551 -0.00053 0.00000 0.01495 0.01498 -2.24054 D80 0.00146 0.00000 0.00000 -0.00023 -0.00023 0.00123 D81 2.69886 -0.00291 0.00000 0.01340 0.01343 2.71228 Item Value Threshold Converged? Maximum Force 0.021532 0.000450 NO RMS Force 0.003281 0.000300 NO Maximum Displacement 0.063520 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-1.491409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271815 0.711318 -0.277035 2 1 0 1.843055 1.236247 -1.050592 3 6 0 0.387739 1.424721 0.513020 4 1 0 0.280223 2.504090 0.378434 5 1 0 0.081601 1.053582 1.493846 6 6 0 1.285200 -0.687818 -0.277077 7 1 0 1.866419 -1.201504 -1.050769 8 6 0 0.414913 -1.418388 0.512594 9 1 0 0.100986 -1.054389 1.493729 10 1 0 0.327636 -2.499485 0.376997 11 6 0 -1.482807 -0.706311 -0.259080 12 1 0 -2.008859 -1.261371 0.521798 13 1 0 -1.321008 -1.251972 -1.190538 14 6 0 -1.496347 0.680011 -0.257682 15 1 0 -1.346403 1.230631 -1.188208 16 1 0 -2.032069 1.222981 0.525126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095562 0.000000 3 C 1.383735 2.144376 0.000000 4 H 2.151029 2.468195 1.093028 0.000000 5 H 2.160966 3.100040 1.092467 1.840535 0.000000 6 C 1.399200 2.147453 2.427450 3.409978 2.759944 7 H 2.147349 2.437863 3.395437 4.276689 3.840059 8 C 2.427641 3.395618 2.843239 3.927082 2.680408 9 H 2.761189 3.841273 2.681418 3.733468 2.108060 10 H 3.410057 4.276704 3.927023 5.003800 3.732582 11 C 3.098053 3.932096 2.938771 3.717710 2.935531 12 H 3.910557 4.852602 3.599840 4.408984 3.267094 13 H 3.378125 4.027668 3.603694 4.374199 3.806417 14 C 2.768407 3.477027 2.167569 2.624521 2.386907 15 H 2.820459 3.192431 2.437026 2.592677 3.043675 16 H 3.438156 4.183258 2.428234 2.647537 2.331248 6 7 8 9 10 6 C 0.000000 7 H 1.095577 0.000000 8 C 1.383731 2.144297 0.000000 9 H 2.161594 3.100462 1.092552 0.000000 10 H 2.151018 2.468020 1.093058 1.840316 0.000000 11 C 2.768127 3.476967 2.168842 2.387864 2.626360 12 H 3.437730 4.182622 2.428870 2.332153 2.648226 13 H 2.818688 3.190889 2.437575 3.044075 2.594510 14 C 3.099732 3.934118 2.941006 2.937185 3.720071 15 H 3.381707 4.031922 3.607251 3.809073 4.377904 16 H 3.911389 4.853842 3.600654 3.267191 4.409865 11 12 13 14 15 11 C 0.000000 12 H 1.092975 0.000000 13 H 1.091577 1.845352 0.000000 14 C 1.386388 2.153885 2.152562 0.000000 15 H 2.152587 3.094034 2.482734 1.091580 0.000000 16 H 2.153795 2.484463 3.094269 1.092978 1.845456 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 1.270429 0.705917 -0.290278 2 1 0 1.836381 1.228284 -1.069436 3 6 0 0.397020 1.423189 0.508094 4 1 0 0.292746 2.502973 0.374290 5 1 0 0.098802 1.053537 1.491918 6 6 0 1.277936 -0.693263 -0.290109 7 1 0 1.849501 -1.209544 -1.069248 8 6 0 0.412245 -1.420009 0.508096 9 1 0 0.109330 -1.054496 1.492124 10 1 0 0.319123 -2.500757 0.373609 11 6 0 -1.489822 -0.700118 -0.245410 12 1 0 -2.010644 -1.252805 0.540640 13 1 0 -1.339309 -1.246643 -1.178254 14 6 0 -1.497525 0.686248 -0.244218 15 1 0 -1.354252 1.236046 -1.176281 16 1 0 -2.023385 1.231624 0.543589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3603391 3.7322031 2.3928045 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2102449523 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19750763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542646860 A.U. after 13 cycles Convg = 0.3614D-08 -V/T = 2.0103 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 0.014971372 -0.005613680 -0.003771309 2 1 -0.003549310 -0.001843706 0.002428643 3 6 -0.016332126 0.002816478 0.001013206 4 1 0.002872470 -0.003293283 0.002740946 5 1 0.003812403 0.002794265 -0.003774428 6 6 0.014856320 0.005920451 -0.003790735 7 1 -0.003592521 0.001763732 0.002435063 8 6 -0.016349098 -0.003103859 0.001035584 9 1 0.003908454 -0.002663194 -0.003836405 10 1 0.002803095 0.003360577 0.002715001 11 6 0.005582093 -0.020226818 0.003362634 12 1 -0.001862938 0.002944328 -0.005581016 13 1 -0.005350165 0.003149088 0.003591435 14 6 0.005327812 0.020210252 0.003442264 15 1 -0.005255161 -0.003251030 0.003596404 16 1 -0.001842702 -0.002963601 -0.005607287 ------------------------------------------------------------------- Cartesian Forces: Max 0.020226818 RMS 0.007003128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011771670 RMS 0.001835835 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01929 0.00084 0.00234 0.00702 0.00797 Eigenvalues --- 0.00843 0.00981 0.01047 0.01096 0.01168 Eigenvalues --- 0.01478 0.01600 0.01755 0.01847 0.01857 Eigenvalues --- 0.02285 0.02626 0.02954 0.03271 0.04130 Eigenvalues --- 0.04171 0.05177 0.05308 0.05609 0.07442 Eigenvalues --- 0.07782 0.09407 0.10639 0.22435 0.22739 Eigenvalues --- 0.25727 0.25840 0.26679 0.26817 0.27624 Eigenvalues --- 0.27633 0.31471 0.32685 0.32792 0.36075 Eigenvalues --- 0.37758 0.51406 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R10 D28 1 0.33936 0.33899 0.22277 0.22222 0.17481 D6 R8 R19 D74 D81 1 -0.17447 0.16374 0.16350 -0.16248 0.16218 RFO step: Lambda0=3.042350390D-03 Lambda=-4.77392934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.01541915 RMS(Int)= 0.00016486 Iteration 2 RMS(Cart)= 0.00011320 RMS(Int)= 0.00010168 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07031 -0.00445 0.00000 -0.00730 -0.00730 2.06301 R2 2.61488 0.00656 0.00000 0.00000 -0.00024 2.61464 R3 2.64411 -0.00292 0.00000 0.00589 0.00579 2.64989 R4 5.23153 0.00436 0.00000 0.10367 0.10365 5.33518 R5 2.06552 -0.00264 0.00000 -0.00681 -0.00696 2.05856 R6 2.06446 -0.00402 0.00000 -0.00966 -0.00966 2.05481 R7 4.09611 -0.00145 0.00000 0.08657 0.08656 4.18267 R8 4.60531 -0.00068 0.00000 0.07328 0.07347 4.67878 R9 4.58870 -0.00112 0.00000 0.07681 0.07688 4.66557 R10 4.95963 -0.00101 0.00000 0.09838 0.09845 5.05808 R11 4.51060 -0.00047 0.00000 0.03443 0.03445 4.54505 R12 2.07034 -0.00445 0.00000 -0.00731 -0.00731 2.06303 R13 2.61487 0.00656 0.00000 0.00000 -0.00025 2.61463 R14 5.23100 0.00436 0.00000 0.10384 0.10382 5.33483 R15 2.06462 -0.00405 0.00000 -0.00976 -0.00975 2.05487 R16 2.06558 -0.00263 0.00000 -0.00684 -0.00698 2.05860 R17 4.09852 -0.00147 0.00000 0.08578 0.08577 4.18429 R18 4.58990 -0.00112 0.00000 0.07612 0.07619 4.66609 R19 4.60635 -0.00067 0.00000 0.07324 0.07342 4.67977 R20 4.51241 -0.00049 0.00000 0.03369 0.03371 4.54612 R21 4.96310 -0.00105 0.00000 0.09769 0.09776 5.06086 R22 2.06542 -0.00351 0.00000 -0.00810 -0.00821 2.05722 R23 2.06278 -0.00452 0.00000 -0.00896 -0.00911 2.05367 R24 2.61989 0.01177 0.00000 0.00112 0.00123 2.62112 R25 2.06279 -0.00450 0.00000 -0.00898 -0.00913 2.05366 R26 2.06543 -0.00351 0.00000 -0.00810 -0.00821 2.05722 A1 2.08203 -0.00011 0.00000 -0.00560 -0.00564 2.07639 A2 2.06475 -0.00059 0.00000 -0.00250 -0.00266 2.06209 A3 2.13143 -0.00033 0.00000 -0.01254 -0.01247 2.11896 A4 2.11960 0.00053 0.00000 0.00440 0.00439 2.12399 A5 1.56905 0.00140 0.00000 -0.00063 -0.00061 1.56845 A6 2.09632 -0.00044 0.00000 0.00072 0.00049 2.09680 A7 2.11355 -0.00067 0.00000 -0.00315 -0.00309 2.11046 A8 1.58580 0.00142 0.00000 0.02106 0.02096 1.60676 A9 2.21018 -0.00006 0.00000 0.00301 0.00310 2.21328 A10 2.00255 -0.00015 0.00000 -0.00126 -0.00114 2.00141 A11 1.49342 0.00142 0.00000 0.01939 0.01941 1.51282 A12 1.55543 0.00160 0.00000 0.01792 0.01787 1.57329 A13 1.98262 0.00027 0.00000 -0.03084 -0.03075 1.95187 A14 1.25355 0.00152 0.00000 -0.01507 -0.01520 1.23835 A15 0.77810 -0.00150 0.00000 -0.01684 -0.01662 0.76148 A16 2.06456 -0.00059 0.00000 -0.00244 -0.00260 2.06197 A17 2.11989 0.00054 0.00000 0.00433 0.00432 2.12420 A18 1.56791 0.00142 0.00000 -0.00019 -0.00016 1.56775 A19 2.08188 -0.00011 0.00000 -0.00555 -0.00560 2.07628 A20 2.13170 -0.00034 0.00000 -0.01263 -0.01256 2.11914 A21 2.11449 -0.00071 0.00000 -0.00364 -0.00358 2.11091 A22 2.09626 -0.00045 0.00000 0.00070 0.00045 2.09672 A23 2.20888 -0.00004 0.00000 0.00351 0.00359 2.21247 A24 1.58392 0.00144 0.00000 0.02150 0.02141 1.60532 A25 2.00201 -0.00011 0.00000 -0.00093 -0.00081 2.00120 A26 1.25384 0.00154 0.00000 -0.01504 -0.01517 1.23867 A27 1.98240 0.00028 0.00000 -0.03079 -0.03070 1.95169 A28 1.55553 0.00160 0.00000 0.01796 0.01791 1.57343 A29 1.49471 0.00141 0.00000 0.01938 0.01941 1.51412 A30 0.77785 -0.00150 0.00000 -0.01675 -0.01652 0.76133 A31 0.85331 -0.00013 0.00000 -0.01807 -0.01796 0.83535 A32 0.81870 0.00034 0.00000 -0.01829 -0.01803 0.80067 A33 2.08211 0.00178 0.00000 -0.01156 -0.01145 2.07066 A34 1.41980 0.00150 0.00000 0.00931 0.00920 1.42900 A35 1.57389 -0.00142 0.00000 0.00012 0.00009 1.57398 A36 1.91399 -0.00060 0.00000 -0.00467 -0.00465 1.90934 A37 0.74584 -0.00117 0.00000 -0.01595 -0.01585 0.72999 A38 1.28780 0.00130 0.00000 0.00366 0.00368 1.29148 A39 2.04339 0.00051 0.00000 -0.00669 -0.00671 2.03668 A40 1.72288 0.00001 0.00000 0.00080 0.00077 1.72365 A41 1.38168 0.00134 0.00000 0.00655 0.00639 1.38808 A42 1.33171 0.00146 0.00000 0.00693 0.00689 1.33860 A43 2.33120 -0.00120 0.00000 -0.01620 -0.01599 2.31521 A44 2.01211 -0.00024 0.00000 -0.00019 -0.00019 2.01193 A45 2.09717 -0.00023 0.00000 0.00061 0.00059 2.09775 A46 2.09690 -0.00027 0.00000 0.00073 0.00076 2.09766 A47 0.81891 0.00033 0.00000 -0.01832 -0.01806 0.80085 A48 0.85308 -0.00011 0.00000 -0.01796 -0.01784 0.83524 A49 1.57233 -0.00139 0.00000 0.00070 0.00067 1.57301 A50 1.42122 0.00149 0.00000 0.00890 0.00879 1.43002 A51 2.08231 0.00177 0.00000 -0.01151 -0.01139 2.07092 A52 1.91285 -0.00056 0.00000 -0.00405 -0.00403 1.90882 A53 0.74642 -0.00118 0.00000 -0.01614 -0.01604 0.73038 A54 2.33037 -0.00117 0.00000 -0.01564 -0.01543 2.31494 A55 1.33157 0.00145 0.00000 0.00666 0.00662 1.33818 A56 1.38261 0.00133 0.00000 0.00652 0.00636 1.38898 A57 1.72216 0.00006 0.00000 0.00152 0.00149 1.72365 A58 2.04405 0.00050 0.00000 -0.00713 -0.00715 2.03689 A59 1.28775 0.00127 0.00000 0.00361 0.00364 1.29139 A60 2.09694 -0.00027 0.00000 0.00069 0.00072 2.09766 A61 2.09701 -0.00022 0.00000 0.00061 0.00058 2.09760 A62 2.01228 -0.00025 0.00000 -0.00027 -0.00027 2.01201 D1 -0.02384 -0.00254 0.00000 -0.04040 -0.04044 -0.06428 D2 -2.74946 0.00102 0.00000 -0.02978 -0.02981 -2.77926 D3 1.46620 -0.00006 0.00000 -0.00578 -0.00585 1.46035 D4 1.96840 -0.00055 0.00000 -0.00842 -0.00838 1.96002 D5 -2.96612 -0.00154 0.00000 -0.01842 -0.01837 -2.98449 D6 0.59145 0.00203 0.00000 -0.00780 -0.00774 0.58371 D7 -1.47608 0.00094 0.00000 0.01621 0.01622 -1.45986 D8 -0.97387 0.00046 0.00000 0.01356 0.01368 -0.96019 D9 -0.00003 0.00001 0.00000 0.00018 0.00018 0.00015 D10 -2.94396 0.00095 0.00000 0.02211 0.02221 -2.92174 D11 -2.21753 -0.00030 0.00000 0.01650 0.01640 -2.20113 D12 2.94415 -0.00094 0.00000 -0.02194 -0.02205 2.92211 D13 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D14 0.72666 -0.00124 0.00000 -0.00562 -0.00583 0.72083 D15 2.21799 0.00031 0.00000 -0.01637 -0.01627 2.20172 D16 -0.72594 0.00125 0.00000 0.00555 0.00576 -0.72018 D17 0.00049 0.00000 0.00000 -0.00005 -0.00005 0.00044 D18 -1.32312 -0.00029 0.00000 -0.00906 -0.00896 -1.33208 D19 -2.34958 0.00151 0.00000 -0.00424 -0.00418 -2.35376 D20 2.16265 0.00018 0.00000 -0.00881 -0.00880 2.15385 D21 0.05941 0.00034 0.00000 -0.00861 -0.00868 0.05073 D22 -1.93487 -0.00035 0.00000 -0.01217 -0.01211 -1.94698 D23 2.79644 -0.00047 0.00000 -0.00017 -0.00007 2.79637 D24 1.76998 0.00133 0.00000 0.00465 0.00471 1.77469 D25 -0.00098 0.00000 0.00000 0.00008 0.00009 -0.00089 D26 -2.10422 0.00016 0.00000 0.00028 0.00021 -2.10401 D27 2.18469 -0.00053 0.00000 -0.00328 -0.00322 2.18147 D28 -0.59167 -0.00202 0.00000 0.00809 0.00804 -0.58363 D29 2.96506 0.00155 0.00000 0.01916 0.01912 2.98418 D30 0.97398 -0.00045 0.00000 -0.01328 -0.01340 0.96058 D31 1.47462 -0.00093 0.00000 -0.01571 -0.01573 1.45889 D32 2.74951 -0.00102 0.00000 0.02987 0.02990 2.77941 D33 0.02305 0.00255 0.00000 0.04095 0.04098 0.06403 D34 -1.96803 0.00056 0.00000 0.00850 0.00846 -1.95957 D35 -1.46739 0.00007 0.00000 0.00607 0.00614 -1.46126 D36 -1.77147 -0.00130 0.00000 -0.00402 -0.00408 -1.77555 D37 -2.79707 0.00047 0.00000 0.00050 0.00040 -2.79667 D38 -2.18782 0.00054 0.00000 0.00389 0.00383 -2.18399 D39 2.10208 -0.00016 0.00000 0.00001 0.00008 2.10215 D40 -0.00098 0.00000 0.00000 0.00008 0.00009 -0.00089 D41 2.34907 -0.00150 0.00000 0.00447 0.00441 2.35348 D42 1.32347 0.00028 0.00000 0.00898 0.00888 1.33235 D43 1.93272 0.00035 0.00000 0.01238 0.01232 1.94504 D44 -0.06057 -0.00035 0.00000 0.00849 0.00857 -0.05200 D45 -2.16362 -0.00020 0.00000 0.00857 0.00857 -2.15505 D46 0.00049 0.00000 0.00000 -0.00005 -0.00005 0.00044 D47 -0.39313 -0.00039 0.00000 0.01302 0.01283 -0.38029 D48 -0.34629 -0.00018 0.00000 0.01125 0.01103 -0.33526 D49 -0.84276 0.00041 0.00000 0.01833 0.01823 -0.82453 D50 1.39901 0.00094 0.00000 0.01062 0.01048 1.40949 D51 -2.17312 -0.00109 0.00000 0.01329 0.01317 -2.15995 D52 0.39484 0.00039 0.00000 -0.01321 -0.01302 0.38181 D53 0.00122 0.00000 0.00000 -0.00014 -0.00014 0.00108 D54 0.04805 0.00021 0.00000 -0.00190 -0.00194 0.04611 D55 -0.44841 0.00079 0.00000 0.00517 0.00526 -0.44316 D56 1.79335 0.00132 0.00000 -0.00254 -0.00249 1.79086 D57 -1.77878 -0.00071 0.00000 0.00014 0.00020 -1.77858 D58 0.84420 -0.00042 0.00000 -0.01857 -0.01847 0.82573 D59 0.45058 -0.00081 0.00000 -0.00550 -0.00558 0.44500 D60 0.49741 -0.00060 0.00000 -0.00727 -0.00739 0.49002 D61 0.00095 -0.00001 0.00000 -0.00019 -0.00019 0.00076 D62 2.24271 0.00052 0.00000 -0.00790 -0.00793 2.23478 D63 -1.32942 -0.00151 0.00000 -0.00523 -0.00524 -1.33466 D64 0.34883 0.00018 0.00000 -0.01144 -0.01121 0.33762 D65 -0.04479 -0.00021 0.00000 0.00163 0.00167 -0.04312 D66 0.00204 0.00000 0.00000 -0.00014 -0.00013 0.00191 D67 -0.49442 0.00058 0.00000 0.00694 0.00706 -0.48736 D68 1.74734 0.00111 0.00000 -0.00077 -0.00068 1.74666 D69 -1.82479 -0.00092 0.00000 0.00190 0.00201 -1.82278 D70 2.17503 0.00108 0.00000 -0.01389 -0.01376 2.16127 D71 1.78141 0.00069 0.00000 -0.00081 -0.00088 1.78053 D72 1.82824 0.00090 0.00000 -0.00258 -0.00269 1.82556 D73 1.33178 0.00149 0.00000 0.00450 0.00451 1.33629 D74 -2.70964 0.00202 0.00000 -0.00322 -0.00323 -2.71287 D75 0.00141 -0.00001 0.00000 -0.00054 -0.00054 0.00087 D76 -1.39729 -0.00093 0.00000 -0.01085 -0.01071 -1.40800 D77 -1.79090 -0.00132 0.00000 0.00222 0.00217 -1.78873 D78 -1.74407 -0.00111 0.00000 0.00045 0.00036 -1.74371 D79 -2.24054 -0.00053 0.00000 0.00753 0.00756 -2.23297 D80 0.00123 0.00000 0.00000 -0.00018 -0.00018 0.00105 D81 2.71228 -0.00203 0.00000 0.00249 0.00251 2.71479 Item Value Threshold Converged? Maximum Force 0.011772 0.000450 NO RMS Force 0.001836 0.000300 NO Maximum Displacement 0.070080 0.001800 NO RMS Displacement 0.015439 0.001200 NO Predicted change in Energy=-7.766315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295368 0.713114 -0.266157 2 1 0 1.857207 1.233590 -1.044136 3 6 0 0.404762 1.431574 0.511661 4 1 0 0.314861 2.509865 0.385642 5 1 0 0.083967 1.059661 1.481773 6 6 0 1.308605 -0.689086 -0.266381 7 1 0 1.880323 -1.198502 -1.044493 8 6 0 0.431680 -1.424727 0.510913 9 1 0 0.103322 -1.059791 1.481183 10 1 0 0.362204 -2.504453 0.384113 11 6 0 -1.514405 -0.707141 -0.264096 12 1 0 -2.032029 -1.260424 0.517610 13 1 0 -1.358092 -1.251144 -1.191815 14 6 0 -1.527691 0.679832 -0.262638 15 1 0 -1.382817 1.228663 -1.189364 16 1 0 -2.055168 1.221313 0.520747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091699 0.000000 3 C 1.383606 2.137592 0.000000 4 H 2.148150 2.460076 1.089346 0.000000 5 H 2.154728 3.091092 1.087358 1.832459 0.000000 6 C 1.402263 2.145355 2.432998 3.412616 2.759329 7 H 2.145287 2.432202 3.393552 4.271761 3.835129 8 C 2.433138 3.393664 2.856428 3.938318 2.689918 9 H 2.759957 3.835745 2.690305 3.739973 2.119541 10 H 3.412680 4.271755 3.938323 5.014542 3.739677 11 C 3.148326 3.967704 2.976424 3.757326 2.953717 12 H 3.947242 4.877019 3.631093 4.443015 3.284790 13 H 3.428703 4.066185 3.634070 4.408212 3.816731 14 C 2.823258 3.517801 2.213375 2.676618 2.405136 15 H 2.879371 3.243281 2.475903 2.646551 3.052047 16 H 3.479020 4.213750 2.468916 2.701047 2.350660 6 7 8 9 10 6 C 0.000000 7 H 1.091708 0.000000 8 C 1.383601 2.137530 0.000000 9 H 2.155019 3.091279 1.087391 0.000000 10 H 2.148109 2.459900 1.089364 1.832383 0.000000 11 C 2.823069 3.517760 2.214230 2.405702 2.678090 12 H 3.478635 4.213134 2.469190 2.351266 2.701441 13 H 2.878126 3.242192 2.476429 3.052420 2.648350 14 C 3.149368 3.969130 2.977697 2.954217 3.758944 15 H 3.431240 4.069422 3.636457 3.818043 4.411018 16 H 3.947678 4.877865 3.631258 3.284045 4.443388 11 12 13 14 15 11 C 0.000000 12 H 1.088632 0.000000 13 H 1.086755 1.837502 0.000000 14 C 1.387037 2.151217 2.149605 0.000000 15 H 2.149599 3.087198 2.479931 1.086750 0.000000 16 H 2.151125 2.481847 3.087366 1.088635 1.837550 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 1.291545 0.704227 -0.291643 2 1 0 1.842699 1.220599 -1.079931 3 6 0 0.420086 1.428994 0.501854 4 1 0 0.335230 2.507826 0.376970 5 1 0 0.114424 1.059613 1.477802 6 6 0 1.295264 -0.698031 -0.291436 7 1 0 1.849307 -1.211594 -1.079544 8 6 0 0.427612 -1.427424 0.501985 9 1 0 0.119390 -1.059922 1.477874 10 1 0 0.348527 -2.506698 0.376982 11 6 0 -1.527297 -0.696916 -0.237949 12 1 0 -2.034399 -1.246393 0.553280 13 1 0 -1.391530 -1.242297 -1.168090 14 6 0 -1.531147 0.690116 -0.236914 15 1 0 -1.399386 1.237621 -1.166378 16 1 0 -2.040644 1.235445 0.555649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3491778 3.6152136 2.3351593 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8740541735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19750763. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543426356 A.U. after 13 cycles Convg = 0.3815D-08 -V/T = 2.0102 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 0.007625504 -0.002614666 -0.001385082 2 1 -0.001548940 -0.000755283 0.000952702 3 6 -0.008360514 0.001054898 -0.000403909 4 1 0.001634789 -0.001138513 0.001478835 5 1 0.001877575 0.001265360 -0.001328045 6 6 0.007578145 0.002767337 -0.001402972 7 1 -0.001568814 0.000719000 0.000953933 8 6 -0.008364447 -0.001193226 -0.000396804 9 1 0.001918363 -0.001205363 -0.001354455 10 1 0.001597757 0.001179724 0.001464063 11 6 0.003530874 -0.009106098 0.002127589 12 1 -0.001651778 0.001336413 -0.002535301 13 1 -0.003047106 0.001395418 0.001108493 14 6 0.003422821 0.009099803 0.002161581 15 1 -0.002997029 -0.001447885 0.001109452 16 1 -0.001647200 -0.001356918 -0.002550082 ------------------------------------------------------------------- Cartesian Forces: Max 0.009106098 RMS 0.003404725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005350419 RMS 0.000861458 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01808 0.00084 0.00234 0.00702 0.00801 Eigenvalues --- 0.00843 0.00981 0.01047 0.01052 0.01168 Eigenvalues --- 0.01463 0.01599 0.01711 0.01844 0.01856 Eigenvalues --- 0.02274 0.02625 0.02954 0.03252 0.04126 Eigenvalues --- 0.04170 0.05176 0.05306 0.05605 0.07437 Eigenvalues --- 0.07780 0.09399 0.10633 0.22420 0.22728 Eigenvalues --- 0.25723 0.25850 0.26672 0.26812 0.27615 Eigenvalues --- 0.27630 0.31449 0.32684 0.32792 0.36065 Eigenvalues --- 0.37746 0.51400 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R10 D28 1 0.33886 0.33858 0.22266 0.22232 0.17418 D6 R8 R19 D74 D81 1 -0.17397 0.16417 0.16404 -0.16338 0.16319 RFO step: Lambda0=1.010853614D-03 Lambda=-1.73564946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.01634100 RMS(Int)= 0.00015988 Iteration 2 RMS(Cart)= 0.00011069 RMS(Int)= 0.00009737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06301 -0.00184 0.00000 -0.00401 -0.00401 2.05900 R2 2.61464 0.00326 0.00000 -0.00122 -0.00142 2.61321 R3 2.64989 -0.00124 0.00000 0.00686 0.00676 2.65665 R4 5.33518 0.00228 0.00000 0.10020 0.10016 5.43534 R5 2.05856 -0.00099 0.00000 -0.00333 -0.00343 2.05513 R6 2.05481 -0.00162 0.00000 -0.00499 -0.00494 2.04987 R7 4.18267 -0.00087 0.00000 0.08019 0.08022 4.26289 R8 4.67878 -0.00018 0.00000 0.07975 0.07992 4.75870 R9 4.66557 -0.00034 0.00000 0.08161 0.08168 4.74725 R10 5.05808 -0.00028 0.00000 0.10082 0.10087 5.15894 R11 4.54505 -0.00020 0.00000 0.03003 0.03000 4.57505 R12 2.06303 -0.00184 0.00000 -0.00403 -0.00403 2.05900 R13 2.61463 0.00326 0.00000 -0.00122 -0.00142 2.61320 R14 5.33483 0.00229 0.00000 0.10037 0.10033 5.43515 R15 2.05487 -0.00163 0.00000 -0.00504 -0.00499 2.04988 R16 2.05860 -0.00098 0.00000 -0.00335 -0.00345 2.05515 R17 4.18429 -0.00088 0.00000 0.07933 0.07936 4.26365 R18 4.66609 -0.00034 0.00000 0.08098 0.08105 4.74714 R19 4.67977 -0.00018 0.00000 0.07963 0.07979 4.75957 R20 4.54612 -0.00021 0.00000 0.02933 0.02929 4.57541 R21 5.06086 -0.00031 0.00000 0.09958 0.09962 5.16048 R22 2.05722 -0.00135 0.00000 -0.00379 -0.00389 2.05333 R23 2.05367 -0.00174 0.00000 -0.00416 -0.00429 2.04938 R24 2.62112 0.00535 0.00000 -0.00155 -0.00145 2.61967 R25 2.05366 -0.00173 0.00000 -0.00416 -0.00429 2.04937 R26 2.05722 -0.00135 0.00000 -0.00379 -0.00389 2.05333 A1 2.07639 -0.00001 0.00000 -0.00419 -0.00423 2.07216 A2 2.06209 -0.00026 0.00000 -0.00326 -0.00334 2.05874 A3 2.11896 -0.00008 0.00000 -0.00573 -0.00567 2.11329 A4 2.12399 0.00016 0.00000 0.00432 0.00432 2.12831 A5 1.56845 0.00061 0.00000 -0.00094 -0.00091 1.56754 A6 2.09680 -0.00026 0.00000 -0.00067 -0.00098 2.09582 A7 2.11046 -0.00035 0.00000 -0.00316 -0.00309 2.10737 A8 1.60676 0.00076 0.00000 0.02255 0.02244 1.62919 A9 2.21328 0.00017 0.00000 0.00496 0.00502 2.21830 A10 2.00141 -0.00012 0.00000 -0.00186 -0.00174 1.99966 A11 1.51282 0.00077 0.00000 0.02213 0.02218 1.53501 A12 1.57329 0.00083 0.00000 0.02099 0.02091 1.59421 A13 1.95187 0.00023 0.00000 -0.03061 -0.03051 1.92136 A14 1.23835 0.00070 0.00000 -0.01643 -0.01654 1.22181 A15 0.76148 -0.00058 0.00000 -0.01554 -0.01532 0.74616 A16 2.06197 -0.00026 0.00000 -0.00317 -0.00325 2.05872 A17 2.12420 0.00016 0.00000 0.00419 0.00419 2.12839 A18 1.56775 0.00062 0.00000 -0.00054 -0.00050 1.56725 A19 2.07628 -0.00001 0.00000 -0.00413 -0.00418 2.07211 A20 2.11914 -0.00009 0.00000 -0.00584 -0.00578 2.11336 A21 2.11091 -0.00037 0.00000 -0.00350 -0.00343 2.10748 A22 2.09672 -0.00026 0.00000 -0.00062 -0.00094 2.09578 A23 2.21247 0.00018 0.00000 0.00546 0.00551 2.21798 A24 1.60532 0.00077 0.00000 0.02312 0.02301 1.62834 A25 2.00120 -0.00010 0.00000 -0.00167 -0.00156 1.99964 A26 1.23867 0.00071 0.00000 -0.01651 -0.01661 1.22207 A27 1.95169 0.00023 0.00000 -0.03056 -0.03046 1.92123 A28 1.57343 0.00082 0.00000 0.02086 0.02078 1.59421 A29 1.51412 0.00076 0.00000 0.02177 0.02183 1.53594 A30 0.76133 -0.00058 0.00000 -0.01545 -0.01523 0.74610 A31 0.83535 -0.00002 0.00000 -0.01643 -0.01633 0.81902 A32 0.80067 0.00019 0.00000 -0.01726 -0.01703 0.78364 A33 2.07066 0.00094 0.00000 -0.00681 -0.00671 2.06395 A34 1.42900 0.00077 0.00000 0.01459 0.01451 1.44351 A35 1.57398 -0.00063 0.00000 0.00047 0.00044 1.57442 A36 1.90934 -0.00024 0.00000 -0.00364 -0.00363 1.90571 A37 0.72999 -0.00048 0.00000 -0.01435 -0.01429 0.71570 A38 1.29148 0.00068 0.00000 0.00641 0.00646 1.29794 A39 2.03668 0.00038 0.00000 -0.00022 -0.00024 2.03643 A40 1.72365 -0.00001 0.00000 0.00145 0.00143 1.72508 A41 1.38808 0.00071 0.00000 0.01068 0.01054 1.39861 A42 1.33860 0.00076 0.00000 0.01123 0.01126 1.34986 A43 2.31521 -0.00050 0.00000 -0.01451 -0.01435 2.30087 A44 2.01193 -0.00010 0.00000 -0.00058 -0.00061 2.01132 A45 2.09775 -0.00017 0.00000 -0.00175 -0.00175 2.09600 A46 2.09766 -0.00015 0.00000 -0.00084 -0.00083 2.09683 A47 0.80085 0.00019 0.00000 -0.01735 -0.01712 0.78373 A48 0.83524 -0.00001 0.00000 -0.01635 -0.01626 0.81898 A49 1.57301 -0.00061 0.00000 0.00100 0.00097 1.57398 A50 1.43002 0.00077 0.00000 0.01407 0.01398 1.44400 A51 2.07092 0.00093 0.00000 -0.00679 -0.00670 2.06422 A52 1.90882 -0.00022 0.00000 -0.00317 -0.00317 1.90566 A53 0.73038 -0.00048 0.00000 -0.01456 -0.01449 0.71589 A54 2.31494 -0.00048 0.00000 -0.01416 -0.01400 2.30094 A55 1.33818 0.00076 0.00000 0.01107 0.01110 1.34928 A56 1.38898 0.00070 0.00000 0.01053 0.01039 1.39937 A57 1.72365 0.00001 0.00000 0.00188 0.00186 1.72551 A58 2.03689 0.00037 0.00000 -0.00062 -0.00065 2.03624 A59 1.29139 0.00067 0.00000 0.00646 0.00650 1.29789 A60 2.09766 -0.00015 0.00000 -0.00083 -0.00083 2.09683 A61 2.09760 -0.00017 0.00000 -0.00170 -0.00170 2.09589 A62 2.01201 -0.00011 0.00000 -0.00067 -0.00070 2.01131 D1 -0.06428 -0.00142 0.00000 -0.03790 -0.03792 -0.10220 D2 -2.77926 0.00060 0.00000 -0.02198 -0.02201 -2.80127 D3 1.46035 -0.00009 0.00000 0.00075 0.00069 1.46104 D4 1.96002 -0.00021 0.00000 0.00008 0.00013 1.96015 D5 -2.98449 -0.00084 0.00000 -0.02101 -0.02093 -3.00542 D6 0.58371 0.00117 0.00000 -0.00509 -0.00501 0.57870 D7 -1.45986 0.00049 0.00000 0.01765 0.01768 -1.44218 D8 -0.96019 0.00037 0.00000 0.01698 0.01713 -0.94307 D9 0.00015 0.00000 0.00000 0.00005 0.00005 0.00020 D10 -2.92174 0.00054 0.00000 0.01683 0.01693 -2.90481 D11 -2.20113 -0.00020 0.00000 0.00862 0.00853 -2.19260 D12 2.92211 -0.00054 0.00000 -0.01684 -0.01694 2.90517 D13 0.00021 0.00000 0.00000 -0.00005 -0.00006 0.00016 D14 0.72083 -0.00074 0.00000 -0.00827 -0.00846 0.71237 D15 2.20172 0.00021 0.00000 -0.00870 -0.00860 2.19311 D16 -0.72018 0.00075 0.00000 0.00809 0.00828 -0.71190 D17 0.00044 0.00000 0.00000 -0.00013 -0.00012 0.00031 D18 -1.33208 -0.00011 0.00000 -0.00586 -0.00579 -1.33787 D19 -2.35376 0.00068 0.00000 -0.00211 -0.00205 -2.35580 D20 2.15385 0.00009 0.00000 -0.00678 -0.00678 2.14707 D21 0.05073 0.00021 0.00000 -0.00463 -0.00473 0.04600 D22 -1.94698 -0.00016 0.00000 -0.01077 -0.01073 -1.95771 D23 2.79637 -0.00021 0.00000 0.00116 0.00123 2.79760 D24 1.77469 0.00058 0.00000 0.00491 0.00497 1.77966 D25 -0.00089 0.00000 0.00000 0.00024 0.00024 -0.00065 D26 -2.10401 0.00012 0.00000 0.00239 0.00229 -2.10172 D27 2.18147 -0.00026 0.00000 -0.00376 -0.00371 2.17775 D28 -0.58363 -0.00117 0.00000 0.00524 0.00516 -0.57847 D29 2.98418 0.00085 0.00000 0.02143 0.02135 3.00553 D30 0.96058 -0.00036 0.00000 -0.01687 -0.01702 0.94356 D31 1.45889 -0.00048 0.00000 -0.01715 -0.01719 1.44171 D32 2.77941 -0.00060 0.00000 0.02203 0.02205 2.80146 D33 0.06403 0.00142 0.00000 0.03821 0.03823 0.10226 D34 -1.95957 0.00021 0.00000 -0.00008 -0.00014 -1.95970 D35 -1.46126 0.00009 0.00000 -0.00036 -0.00030 -1.46156 D36 -1.77555 -0.00057 0.00000 -0.00432 -0.00439 -1.77994 D37 -2.79667 0.00021 0.00000 -0.00087 -0.00095 -2.79762 D38 -2.18399 0.00027 0.00000 0.00466 0.00462 -2.17937 D39 2.10215 -0.00012 0.00000 -0.00186 -0.00176 2.10039 D40 -0.00089 0.00000 0.00000 0.00024 0.00024 -0.00065 D41 2.35348 -0.00067 0.00000 0.00232 0.00226 2.35574 D42 1.33235 0.00011 0.00000 0.00577 0.00570 1.33805 D43 1.94504 0.00016 0.00000 0.01130 0.01127 1.95630 D44 -0.05200 -0.00022 0.00000 0.00478 0.00488 -0.04712 D45 -2.15505 -0.00010 0.00000 0.00688 0.00689 -2.14816 D46 0.00044 0.00000 0.00000 -0.00013 -0.00013 0.00032 D47 -0.38029 -0.00017 0.00000 0.01288 0.01272 -0.36758 D48 -0.33526 -0.00011 0.00000 0.01119 0.01096 -0.32430 D49 -0.82453 0.00014 0.00000 0.01663 0.01655 -0.80798 D50 1.40949 0.00054 0.00000 0.01687 0.01674 1.42623 D51 -2.15995 -0.00064 0.00000 0.00813 0.00802 -2.15193 D52 0.38181 0.00017 0.00000 -0.01330 -0.01314 0.36868 D53 0.00108 0.00000 0.00000 -0.00030 -0.00030 0.00079 D54 0.04611 0.00006 0.00000 -0.00199 -0.00205 0.04406 D55 -0.44316 0.00031 0.00000 0.00345 0.00353 -0.43962 D56 1.79086 0.00071 0.00000 0.00370 0.00373 1.79459 D57 -1.77858 -0.00047 0.00000 -0.00504 -0.00499 -1.78357 D58 0.82573 -0.00014 0.00000 -0.01700 -0.01692 0.80881 D59 0.44500 -0.00031 0.00000 -0.00400 -0.00408 0.44092 D60 0.49002 -0.00026 0.00000 -0.00569 -0.00584 0.48419 D61 0.00076 -0.00001 0.00000 -0.00025 -0.00025 0.00051 D62 2.23478 0.00040 0.00000 0.00000 -0.00006 2.23472 D63 -1.33466 -0.00078 0.00000 -0.00874 -0.00877 -1.34344 D64 0.33762 0.00011 0.00000 -0.01176 -0.01153 0.32609 D65 -0.04312 -0.00006 0.00000 0.00125 0.00131 -0.04181 D66 0.00191 0.00000 0.00000 -0.00045 -0.00044 0.00147 D67 -0.48736 0.00025 0.00000 0.00499 0.00514 -0.48221 D68 1.74666 0.00065 0.00000 0.00524 0.00533 1.75200 D69 -1.82278 -0.00053 0.00000 -0.00350 -0.00338 -1.82616 D70 2.16127 0.00063 0.00000 -0.00880 -0.00869 2.15258 D71 1.78053 0.00046 0.00000 0.00421 0.00415 1.78469 D72 1.82556 0.00052 0.00000 0.00252 0.00240 1.82796 D73 1.33629 0.00077 0.00000 0.00795 0.00798 1.34428 D74 -2.71287 0.00118 0.00000 0.00820 0.00818 -2.70470 D75 0.00087 -0.00001 0.00000 -0.00054 -0.00054 0.00033 D76 -1.40800 -0.00054 0.00000 -0.01742 -0.01728 -1.42528 D77 -1.78873 -0.00071 0.00000 -0.00441 -0.00444 -1.79318 D78 -1.74371 -0.00065 0.00000 -0.00610 -0.00620 -1.74990 D79 -2.23297 -0.00041 0.00000 -0.00066 -0.00061 -2.23358 D80 0.00105 0.00000 0.00000 -0.00042 -0.00042 0.00063 D81 2.71479 -0.00118 0.00000 -0.00916 -0.00913 2.70566 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.078979 0.001800 NO RMS Displacement 0.016363 0.001200 NO Predicted change in Energy=-3.883748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318761 0.715193 -0.255840 2 1 0 1.877508 1.231498 -1.035844 3 6 0 0.420997 1.438220 0.508053 4 1 0 0.351090 2.517216 0.391416 5 1 0 0.085494 1.065825 1.470047 6 6 0 1.331901 -0.690587 -0.256294 7 1 0 1.900360 -1.195830 -1.036526 8 6 0 0.447745 -1.430859 0.506944 9 1 0 0.104936 -1.065495 1.469065 10 1 0 0.398210 -2.510911 0.389584 11 6 0 -1.544189 -0.707259 -0.267102 12 1 0 -2.058340 -1.257690 0.516044 13 1 0 -1.399886 -1.249550 -1.195115 14 6 0 -1.557253 0.678948 -0.265754 15 1 0 -1.423795 1.225658 -1.192790 16 1 0 -2.081443 1.217967 0.518676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089575 0.000000 3 C 1.382852 2.132551 0.000000 4 H 2.145370 2.453587 1.087530 0.000000 5 H 2.150017 3.085165 1.084745 1.827709 0.000000 6 C 1.405841 2.144713 2.438399 3.416360 2.760211 7 H 2.144699 2.427436 3.393002 4.269188 3.832979 8 C 2.438452 3.393016 2.869205 3.950947 2.700412 9 H 2.760347 3.833113 2.700376 3.749365 2.131409 10 H 3.416392 4.269167 3.950974 5.028348 3.749431 11 C 3.196871 4.007213 3.010964 3.797758 2.969408 12 H 3.986588 4.908697 3.662665 4.480045 3.302253 13 H 3.483317 4.113670 3.666130 4.446518 3.830196 14 C 2.876259 3.563134 2.255824 2.729994 2.421011 15 H 2.942799 3.305036 2.518195 2.707036 3.064996 16 H 3.523357 4.253235 2.512137 2.760699 2.371470 6 7 8 9 10 6 C 0.000000 7 H 1.089577 0.000000 8 C 1.382847 2.132517 0.000000 9 H 2.150084 3.085210 1.084752 0.000000 10 H 2.145348 2.453504 1.087538 1.827709 0.000000 11 C 2.876159 3.563094 2.256225 2.421204 2.730808 12 H 3.523045 4.252718 2.512078 2.371699 2.760651 13 H 2.942190 3.304491 2.518654 3.065326 2.708403 14 C 3.197330 4.007988 3.011373 2.969099 3.798487 15 H 3.484663 4.115584 3.667267 3.830389 4.448096 16 H 3.986737 4.909157 3.662405 3.301165 4.479941 11 12 13 14 15 11 C 0.000000 12 H 1.086574 0.000000 13 H 1.084486 1.833492 0.000000 14 C 1.386270 2.147758 2.146528 0.000000 15 H 2.146524 3.080549 2.475325 1.084481 0.000000 16 H 2.147693 2.475766 3.080623 1.086576 1.833488 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 1.312255 0.703963 -0.291182 2 1 0 1.855880 1.215170 -1.085105 3 6 0 0.439758 1.434894 0.494165 4 1 0 0.376072 2.514385 0.378555 5 1 0 0.125008 1.065797 1.464408 6 6 0 1.313549 -0.701878 -0.291001 7 1 0 1.858282 -1.212264 -1.084696 8 6 0 0.442326 -1.434309 0.494353 9 1 0 0.126484 -1.065612 1.464401 10 1 0 0.380818 -2.513960 0.378989 11 6 0 -1.561969 -0.694311 -0.230736 12 1 0 -2.061223 -1.240017 0.565250 13 1 0 -1.445211 -1.238239 -1.161660 14 6 0 -1.563329 0.691958 -0.230011 15 1 0 -1.448225 1.237085 -1.160434 16 1 0 -2.063420 1.235748 0.566763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408979 3.5057035 2.2800389 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5682032049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19750772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543829574 A.U. after 13 cycles Convg = 0.4299D-08 -V/T = 2.0102 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 0.002038957 -0.000654925 -0.000374465 2 1 -0.000243281 -0.000128071 0.000214567 3 6 -0.002128519 0.000210145 -0.000174725 4 1 0.000466456 -0.000105835 0.000427692 5 1 0.000459606 0.000328710 -0.000243254 6 6 0.002031186 0.000694571 -0.000380784 7 1 -0.000248056 0.000122605 0.000213061 8 6 -0.002125942 -0.000238808 -0.000172512 9 1 0.000470341 -0.000317867 -0.000249185 10 1 0.000452426 0.000120024 0.000420576 11 6 0.001066446 -0.001920117 0.000693427 12 1 -0.000680165 0.000295584 -0.000599560 13 1 -0.000968645 0.000306250 0.000067656 14 6 0.001042403 0.001914108 0.000694492 15 1 -0.000953973 -0.000323355 0.000065145 16 1 -0.000679241 -0.000303021 -0.000602130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128519 RMS 0.000852983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001161168 RMS 0.000217332 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01731 0.00084 0.00234 0.00694 0.00800 Eigenvalues --- 0.00843 0.00980 0.01010 0.01047 0.01168 Eigenvalues --- 0.01452 0.01598 0.01688 0.01843 0.01856 Eigenvalues --- 0.02265 0.02622 0.02953 0.03234 0.04123 Eigenvalues --- 0.04169 0.05175 0.05304 0.05597 0.07428 Eigenvalues --- 0.07777 0.09387 0.10621 0.22397 0.22706 Eigenvalues --- 0.25717 0.25844 0.26665 0.26795 0.27604 Eigenvalues --- 0.27625 0.31421 0.32680 0.32792 0.36041 Eigenvalues --- 0.37725 0.51394 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R10 D28 1 0.33837 0.33812 0.22104 0.22083 0.17379 D6 D74 D81 R8 R19 1 -0.17367 -0.16462 0.16456 0.16357 0.16347 RFO step: Lambda0=7.514010377D-05 Lambda=-1.97360660D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00810320 RMS(Int)= 0.00003557 Iteration 2 RMS(Cart)= 0.00002530 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05900 -0.00034 0.00000 -0.00087 -0.00087 2.05813 R2 2.61321 0.00094 0.00000 0.00007 0.00005 2.61326 R3 2.65665 -0.00022 0.00000 0.00269 0.00267 2.65933 R4 5.43534 0.00070 0.00000 0.04331 0.04329 5.47863 R5 2.05513 -0.00013 0.00000 -0.00036 -0.00037 2.05476 R6 2.04987 -0.00035 0.00000 -0.00116 -0.00114 2.04874 R7 4.26289 -0.00023 0.00000 0.03123 0.03124 4.29413 R8 4.75870 0.00004 0.00000 0.03864 0.03867 4.79737 R9 4.74725 0.00000 0.00000 0.03721 0.03722 4.78447 R10 5.15894 0.00003 0.00000 0.04362 0.04362 5.20256 R11 4.57505 -0.00006 0.00000 0.00898 0.00897 4.58402 R12 2.05900 -0.00034 0.00000 -0.00087 -0.00087 2.05813 R13 2.61320 0.00094 0.00000 0.00008 0.00005 2.61326 R14 5.43515 0.00070 0.00000 0.04342 0.04341 5.47856 R15 2.04988 -0.00035 0.00000 -0.00116 -0.00114 2.04874 R16 2.05515 -0.00013 0.00000 -0.00037 -0.00038 2.05477 R17 4.26365 -0.00023 0.00000 0.03052 0.03053 4.29418 R18 4.74714 0.00000 0.00000 0.03705 0.03706 4.78420 R19 4.75957 0.00004 0.00000 0.03814 0.03817 4.79774 R20 4.57541 -0.00006 0.00000 0.00858 0.00857 4.58398 R21 5.16048 0.00001 0.00000 0.04238 0.04238 5.20286 R22 2.05333 -0.00023 0.00000 -0.00049 -0.00051 2.05282 R23 2.04938 -0.00029 0.00000 -0.00052 -0.00054 2.04884 R24 2.61967 0.00116 0.00000 -0.00077 -0.00075 2.61892 R25 2.04937 -0.00029 0.00000 -0.00052 -0.00054 2.04883 R26 2.05333 -0.00022 0.00000 -0.00050 -0.00052 2.05281 A1 2.07216 0.00003 0.00000 -0.00101 -0.00100 2.07115 A2 2.05874 -0.00006 0.00000 -0.00101 -0.00101 2.05773 A3 2.11329 0.00003 0.00000 0.00356 0.00357 2.11686 A4 2.12831 0.00000 0.00000 0.00168 0.00168 2.12998 A5 1.56754 0.00013 0.00000 -0.00040 -0.00040 1.56714 A6 2.09582 -0.00008 0.00000 -0.00090 -0.00098 2.09484 A7 2.10737 -0.00008 0.00000 -0.00133 -0.00131 2.10606 A8 1.62919 0.00021 0.00000 0.01124 0.01121 1.64040 A9 2.21830 0.00009 0.00000 0.00353 0.00354 2.22184 A10 1.99966 -0.00005 0.00000 -0.00130 -0.00128 1.99838 A11 1.53501 0.00021 0.00000 0.01107 0.01109 1.54610 A12 1.59421 0.00021 0.00000 0.01019 0.01017 1.60438 A13 1.92136 0.00007 0.00000 -0.01398 -0.01396 1.90740 A14 1.22181 0.00015 0.00000 -0.00794 -0.00796 1.21385 A15 0.74616 -0.00011 0.00000 -0.00668 -0.00664 0.73951 A16 2.05872 -0.00006 0.00000 -0.00097 -0.00098 2.05774 A17 2.12839 0.00000 0.00000 0.00158 0.00158 2.12997 A18 1.56725 0.00013 0.00000 -0.00018 -0.00017 1.56707 A19 2.07211 0.00003 0.00000 -0.00096 -0.00096 2.07115 A20 2.11336 0.00003 0.00000 0.00351 0.00352 2.11688 A21 2.10748 -0.00008 0.00000 -0.00145 -0.00143 2.10605 A22 2.09578 -0.00008 0.00000 -0.00088 -0.00096 2.09482 A23 2.21798 0.00009 0.00000 0.00385 0.00385 2.22184 A24 1.62834 0.00021 0.00000 0.01190 0.01188 1.64022 A25 1.99964 -0.00005 0.00000 -0.00127 -0.00125 1.99839 A26 1.22207 0.00015 0.00000 -0.00813 -0.00814 1.21393 A27 1.92123 0.00007 0.00000 -0.01389 -0.01387 1.90736 A28 1.59421 0.00021 0.00000 0.01017 0.01015 1.60436 A29 1.53594 0.00021 0.00000 0.01043 0.01044 1.54639 A30 0.74610 -0.00011 0.00000 -0.00662 -0.00659 0.73951 A31 0.81902 0.00002 0.00000 -0.00650 -0.00649 0.81253 A32 0.78364 0.00007 0.00000 -0.00696 -0.00693 0.77671 A33 2.06395 0.00027 0.00000 -0.00032 -0.00030 2.06364 A34 1.44351 0.00021 0.00000 0.01007 0.01006 1.45357 A35 1.57442 -0.00013 0.00000 0.00013 0.00013 1.57455 A36 1.90571 -0.00003 0.00000 -0.00120 -0.00121 1.90450 A37 0.71570 -0.00010 0.00000 -0.00565 -0.00565 0.71006 A38 1.29794 0.00019 0.00000 0.00453 0.00455 1.30249 A39 2.03643 0.00013 0.00000 0.00380 0.00379 2.04022 A40 1.72508 0.00001 0.00000 0.00109 0.00108 1.72616 A41 1.39861 0.00018 0.00000 0.00697 0.00695 1.40557 A42 1.34986 0.00021 0.00000 0.00783 0.00786 1.35772 A43 2.30087 -0.00008 0.00000 -0.00562 -0.00560 2.29527 A44 2.01132 -0.00003 0.00000 -0.00097 -0.00100 2.01031 A45 2.09600 -0.00006 0.00000 -0.00176 -0.00176 2.09424 A46 2.09683 -0.00004 0.00000 -0.00135 -0.00136 2.09547 A47 0.78373 0.00007 0.00000 -0.00704 -0.00700 0.77673 A48 0.81898 0.00002 0.00000 -0.00647 -0.00646 0.81252 A49 1.57398 -0.00013 0.00000 0.00045 0.00044 1.57442 A50 1.44400 0.00020 0.00000 0.00959 0.00958 1.45358 A51 2.06422 0.00026 0.00000 -0.00046 -0.00044 2.06378 A52 1.90566 -0.00003 0.00000 -0.00116 -0.00116 1.90450 A53 0.71589 -0.00010 0.00000 -0.00581 -0.00581 0.71008 A54 2.30094 -0.00008 0.00000 -0.00567 -0.00565 2.29529 A55 1.34928 0.00021 0.00000 0.00811 0.00813 1.35741 A56 1.39937 0.00018 0.00000 0.00650 0.00648 1.40585 A57 1.72551 0.00002 0.00000 0.00083 0.00083 1.72633 A58 2.03624 0.00012 0.00000 0.00376 0.00376 2.04000 A59 1.29789 0.00018 0.00000 0.00461 0.00463 1.30252 A60 2.09683 -0.00004 0.00000 -0.00131 -0.00133 2.09550 A61 2.09589 -0.00006 0.00000 -0.00168 -0.00168 2.09421 A62 2.01131 -0.00003 0.00000 -0.00097 -0.00100 2.01031 D1 -0.10220 -0.00037 0.00000 -0.01204 -0.01204 -0.11424 D2 -2.80127 0.00019 0.00000 -0.00250 -0.00250 -2.80377 D3 1.46104 -0.00001 0.00000 0.00722 0.00721 1.46825 D4 1.96015 -0.00001 0.00000 0.00740 0.00741 1.96756 D5 -3.00542 -0.00022 0.00000 -0.01026 -0.01024 -3.01565 D6 0.57870 0.00034 0.00000 -0.00072 -0.00070 0.57800 D7 -1.44218 0.00014 0.00000 0.00901 0.00902 -1.43316 D8 -0.94307 0.00013 0.00000 0.00918 0.00922 -0.93385 D9 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00008 D10 -2.90481 0.00013 0.00000 0.00171 0.00173 -2.90308 D11 -2.19260 -0.00010 0.00000 -0.00383 -0.00384 -2.19644 D12 2.90517 -0.00013 0.00000 -0.00189 -0.00191 2.90325 D13 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00009 D14 0.71237 -0.00023 0.00000 -0.00560 -0.00563 0.70673 D15 2.19311 0.00010 0.00000 0.00349 0.00350 2.19661 D16 -0.71190 0.00023 0.00000 0.00531 0.00535 -0.70655 D17 0.00031 0.00000 0.00000 -0.00022 -0.00022 0.00009 D18 -1.33787 -0.00003 0.00000 0.00088 0.00088 -1.33698 D19 -2.35580 0.00017 0.00000 0.00229 0.00231 -2.35349 D20 2.14707 0.00003 0.00000 0.00031 0.00031 2.14738 D21 0.04600 0.00007 0.00000 0.00238 0.00236 0.04837 D22 -1.95771 -0.00003 0.00000 -0.00158 -0.00157 -1.95928 D23 2.79760 -0.00006 0.00000 0.00102 0.00103 2.79863 D24 1.77966 0.00014 0.00000 0.00244 0.00245 1.78211 D25 -0.00065 0.00000 0.00000 0.00045 0.00046 -0.00019 D26 -2.10172 0.00004 0.00000 0.00253 0.00251 -2.09921 D27 2.17775 -0.00006 0.00000 -0.00143 -0.00143 2.17632 D28 -0.57847 -0.00034 0.00000 0.00052 0.00050 -0.57797 D29 3.00553 0.00022 0.00000 0.01023 0.01020 3.01573 D30 0.94356 -0.00013 0.00000 -0.00954 -0.00958 0.93398 D31 1.44171 -0.00014 0.00000 -0.00868 -0.00869 1.43301 D32 2.80146 -0.00019 0.00000 0.00235 0.00236 2.80382 D33 0.10226 0.00037 0.00000 0.01206 0.01206 0.11433 D34 -1.95970 0.00002 0.00000 -0.00770 -0.00772 -1.96742 D35 -1.46156 0.00001 0.00000 -0.00684 -0.00683 -1.46839 D36 -1.77994 -0.00014 0.00000 -0.00218 -0.00220 -1.78214 D37 -2.79762 0.00006 0.00000 -0.00098 -0.00099 -2.79861 D38 -2.17937 0.00006 0.00000 0.00259 0.00259 -2.17678 D39 2.10039 -0.00004 0.00000 -0.00164 -0.00162 2.09877 D40 -0.00065 0.00000 0.00000 0.00045 0.00046 -0.00019 D41 2.35574 -0.00017 0.00000 -0.00222 -0.00224 2.35350 D42 1.33805 0.00003 0.00000 -0.00102 -0.00103 1.33702 D43 1.95630 0.00003 0.00000 0.00255 0.00255 1.95886 D44 -0.04712 -0.00007 0.00000 -0.00168 -0.00166 -0.04878 D45 -2.14816 -0.00003 0.00000 0.00042 0.00042 -2.14774 D46 0.00032 0.00000 0.00000 -0.00022 -0.00022 0.00009 D47 -0.36758 -0.00005 0.00000 0.00538 0.00536 -0.36222 D48 -0.32430 -0.00005 0.00000 0.00440 0.00435 -0.31995 D49 -0.80798 0.00001 0.00000 0.00642 0.00641 -0.80157 D50 1.42623 0.00016 0.00000 0.01127 0.01124 1.43747 D51 -2.15193 -0.00021 0.00000 0.00067 0.00065 -2.15128 D52 0.36868 0.00005 0.00000 -0.00616 -0.00613 0.36255 D53 0.00079 0.00000 0.00000 -0.00055 -0.00055 0.00024 D54 0.04406 0.00000 0.00000 -0.00154 -0.00155 0.04250 D55 -0.43962 0.00006 0.00000 0.00049 0.00050 -0.43912 D56 1.79459 0.00022 0.00000 0.00533 0.00533 1.79992 D57 -1.78357 -0.00016 0.00000 -0.00526 -0.00525 -1.78882 D58 0.80881 -0.00001 0.00000 -0.00699 -0.00699 0.80182 D59 0.44092 -0.00006 0.00000 -0.00139 -0.00140 0.43951 D60 0.48419 -0.00007 0.00000 -0.00237 -0.00241 0.48178 D61 0.00051 0.00000 0.00000 -0.00035 -0.00035 0.00016 D62 2.23472 0.00015 0.00000 0.00450 0.00448 2.23920 D63 -1.34344 -0.00022 0.00000 -0.00610 -0.00611 -1.34955 D64 0.32609 0.00005 0.00000 -0.00563 -0.00559 0.32050 D65 -0.04181 0.00000 0.00000 -0.00003 -0.00001 -0.04181 D66 0.00147 0.00000 0.00000 -0.00101 -0.00101 0.00045 D67 -0.48221 0.00006 0.00000 0.00101 0.00105 -0.48117 D68 1.75200 0.00022 0.00000 0.00586 0.00588 1.75787 D69 -1.82616 -0.00016 0.00000 -0.00474 -0.00471 -1.83087 D70 2.15258 0.00021 0.00000 -0.00119 -0.00118 2.15140 D71 1.78469 0.00016 0.00000 0.00441 0.00440 1.78909 D72 1.82796 0.00015 0.00000 0.00343 0.00340 1.83136 D73 1.34428 0.00022 0.00000 0.00545 0.00546 1.34973 D74 -2.70470 0.00037 0.00000 0.01030 0.01029 -2.69441 D75 0.00033 0.00000 0.00000 -0.00030 -0.00030 0.00003 D76 -1.42528 -0.00017 0.00000 -0.01209 -0.01206 -1.43734 D77 -1.79318 -0.00022 0.00000 -0.00648 -0.00648 -1.79965 D78 -1.74990 -0.00022 0.00000 -0.00747 -0.00748 -1.75739 D79 -2.23358 -0.00015 0.00000 -0.00545 -0.00543 -2.23901 D80 0.00063 0.00000 0.00000 -0.00060 -0.00060 0.00003 D81 2.70566 -0.00037 0.00000 -0.01119 -0.01118 2.69447 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.042542 0.001800 NO RMS Displacement 0.008110 0.001200 NO Predicted change in Energy=-6.246762D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.329305 0.716088 -0.252394 2 1 0 1.891898 1.231345 -1.029680 3 6 0 0.427437 1.440965 0.504927 4 1 0 0.367168 2.520847 0.393045 5 1 0 0.085589 1.068588 1.464012 6 6 0 1.342411 -0.691106 -0.253074 7 1 0 1.914557 -1.195052 -1.030802 8 6 0 0.454135 -1.433378 0.503460 9 1 0 0.105314 -1.068332 1.462858 10 1 0 0.414060 -2.514096 0.390573 11 6 0 -1.556640 -0.707309 -0.266817 12 1 0 -2.071274 -1.255680 0.517081 13 1 0 -1.422398 -1.248559 -1.196613 14 6 0 -1.569587 0.678502 -0.265878 15 1 0 -1.445527 1.223453 -1.194918 16 1 0 -2.094351 1.216069 0.518783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089116 0.000000 3 C 1.382876 2.131573 0.000000 4 H 2.144634 2.451889 1.087334 0.000000 5 H 2.148752 3.083462 1.084144 1.826285 0.000000 6 C 1.407255 2.144964 2.440793 3.418364 2.761251 7 H 2.144969 2.426503 3.393902 4.269620 3.833182 8 C 2.440787 3.393881 2.874467 3.956722 2.705239 9 H 2.761231 3.833163 2.705174 3.754367 2.137011 10 H 3.418358 4.269597 3.956737 5.035163 3.754436 11 C 3.217910 4.028989 3.024439 3.815423 2.974306 12 H 4.005483 4.927930 3.676356 4.497060 3.309223 13 H 3.510449 4.142746 3.681122 4.465196 3.836941 14 C 2.899167 3.587605 2.272354 2.753078 2.425757 15 H 2.974133 3.341523 2.538657 2.736919 3.072167 16 H 3.544872 4.276465 2.531834 2.788787 2.380620 6 7 8 9 10 6 C 0.000000 7 H 1.089116 0.000000 8 C 1.382876 2.131571 0.000000 9 H 2.148751 3.083466 1.084149 0.000000 10 H 2.144624 2.451872 1.087337 1.826296 0.000000 11 C 2.899129 3.587586 2.272381 2.425737 2.753234 12 H 3.544732 4.276267 2.531689 2.380573 2.788637 13 H 2.974086 3.341500 2.538855 3.072323 2.737393 14 C 3.218031 4.029215 3.024462 2.974096 3.815556 15 H 3.510727 4.143219 3.681298 3.836816 4.465548 16 H 4.005548 4.928089 3.676219 3.308820 4.496966 11 12 13 14 15 11 C 0.000000 12 H 1.086303 0.000000 13 H 1.084201 1.832440 0.000000 14 C 1.385872 2.146107 2.145109 0.000000 15 H 2.145125 3.077109 2.472120 1.084195 0.000000 16 H 2.146086 2.471858 3.077092 1.086301 1.832430 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 1.321945 0.703773 -0.290207 2 1 0 1.868559 1.213435 -1.082439 3 6 0 0.447007 1.437292 0.490038 4 1 0 0.393695 2.517621 0.378943 5 1 0 0.127148 1.068577 1.458082 6 6 0 1.322154 -0.703483 -0.290139 7 1 0 1.868981 -1.213068 -1.082272 8 6 0 0.447359 -1.437176 0.490102 9 1 0 0.127284 -1.068433 1.458069 10 1 0 0.394439 -2.517542 0.379149 11 6 0 -1.576280 -0.693119 -0.227520 12 1 0 -2.075083 -1.236330 0.570084 13 1 0 -1.471533 -1.236074 -1.160107 14 6 0 -1.576519 0.692753 -0.227317 15 1 0 -1.471993 1.236046 -1.159725 16 1 0 -2.075493 1.235528 0.570473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3394268 3.4595123 2.2562626 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9961484968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19750772. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896071 A.U. after 11 cycles Convg = 0.9153D-08 -V/T = 2.0103 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 0.000112698 -0.000041935 -0.000043079 2 1 0.000002824 0.000002534 0.000022085 3 6 -0.000022427 0.000035341 0.000075923 4 1 0.000003185 -0.000018543 0.000024245 5 1 0.000004983 0.000031655 -0.000072717 6 6 0.000109182 0.000047282 -0.000044616 7 1 0.000001979 -0.000001971 0.000020740 8 6 -0.000019246 -0.000034646 0.000079495 9 1 0.000006997 -0.000034408 -0.000075473 10 1 -0.000001792 0.000020471 0.000023141 11 6 -0.000025356 -0.000000210 0.000017862 12 1 -0.000018174 0.000001531 -0.000036886 13 1 -0.000057133 0.000006443 0.000014331 14 6 -0.000021518 -0.000005722 0.000019524 15 1 -0.000061261 -0.000009641 0.000008644 16 1 -0.000014940 0.000001819 -0.000033217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112698 RMS 0.000039855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064671 RMS 0.000013868 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01734 0.00084 0.00234 0.00682 0.00800 Eigenvalues --- 0.00843 0.00980 0.01001 0.01047 0.01168 Eigenvalues --- 0.01447 0.01597 0.01693 0.01842 0.01855 Eigenvalues --- 0.02258 0.02621 0.02953 0.03222 0.04121 Eigenvalues --- 0.04168 0.05173 0.05303 0.05593 0.07421 Eigenvalues --- 0.07776 0.09380 0.10614 0.22384 0.22685 Eigenvalues --- 0.25714 0.25837 0.26662 0.26779 0.27600 Eigenvalues --- 0.27621 0.31406 0.32678 0.32792 0.36026 Eigenvalues --- 0.37712 0.51393 Eigenvectors required to have negative eigenvalues: R7 R17 R10 R21 D28 1 0.33864 0.33841 0.22101 0.22099 0.17325 D6 R8 R4 R19 R14 1 -0.17311 0.16529 0.16507 0.16501 0.16480 RFO step: Lambda0=1.479619000D-08 Lambda=-9.46674495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064884 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R2 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R3 2.65933 -0.00001 0.00000 -0.00009 -0.00009 2.65924 R4 5.47863 0.00006 0.00000 0.00239 0.00239 5.48102 R5 2.05476 -0.00002 0.00000 -0.00003 -0.00003 2.05473 R6 2.04874 -0.00005 0.00000 -0.00020 -0.00020 2.04854 R7 4.29413 0.00002 0.00000 0.00026 0.00026 4.29439 R8 4.79737 0.00002 0.00000 0.00222 0.00222 4.79959 R9 4.78447 0.00001 0.00000 0.00090 0.00090 4.78537 R10 5.20256 0.00000 0.00000 0.00098 0.00098 5.20354 R11 4.58402 -0.00002 0.00000 -0.00116 -0.00116 4.58286 R12 2.05813 -0.00001 0.00000 -0.00005 -0.00005 2.05808 R13 2.61326 0.00006 0.00000 0.00031 0.00031 2.61357 R14 5.47856 0.00006 0.00000 0.00245 0.00244 5.48100 R15 2.04874 -0.00006 0.00000 -0.00021 -0.00021 2.04854 R16 2.05477 -0.00002 0.00000 -0.00004 -0.00004 2.05473 R17 4.29418 0.00002 0.00000 0.00026 0.00026 4.29444 R18 4.78420 0.00001 0.00000 0.00108 0.00108 4.78528 R19 4.79774 0.00002 0.00000 0.00199 0.00199 4.79973 R20 4.58398 -0.00002 0.00000 -0.00112 -0.00112 4.58286 R21 5.20286 0.00000 0.00000 0.00079 0.00078 5.20364 R22 2.05282 -0.00002 0.00000 -0.00003 -0.00003 2.05279 R23 2.04884 -0.00002 0.00000 -0.00002 -0.00002 2.04883 R24 2.61892 0.00000 0.00000 0.00017 0.00017 2.61909 R25 2.04883 -0.00002 0.00000 -0.00001 -0.00001 2.04883 R26 2.05281 -0.00002 0.00000 -0.00002 -0.00002 2.05279 A1 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07115 A2 2.05773 0.00000 0.00000 0.00018 0.00018 2.05791 A3 2.11686 0.00001 0.00000 0.00104 0.00104 2.11790 A4 2.12998 0.00000 0.00000 -0.00009 -0.00009 2.12990 A5 1.56714 0.00000 0.00000 0.00000 0.00000 1.56715 A6 2.09484 0.00000 0.00000 -0.00004 -0.00004 2.09480 A7 2.10606 0.00000 0.00000 -0.00012 -0.00012 2.10594 A8 1.64040 0.00001 0.00000 0.00122 0.00122 1.64162 A9 2.22184 0.00000 0.00000 0.00085 0.00085 2.22269 A10 1.99838 -0.00001 0.00000 -0.00022 -0.00022 1.99816 A11 1.54610 0.00000 0.00000 0.00058 0.00058 1.54668 A12 1.60438 0.00000 0.00000 0.00036 0.00036 1.60474 A13 1.90740 -0.00001 0.00000 -0.00095 -0.00095 1.90645 A14 1.21385 0.00000 0.00000 -0.00062 -0.00062 1.21323 A15 0.73951 -0.00001 0.00000 -0.00034 -0.00034 0.73918 A16 2.05774 0.00000 0.00000 0.00017 0.00017 2.05791 A17 2.12997 0.00000 0.00000 -0.00008 -0.00008 2.12990 A18 1.56707 0.00000 0.00000 0.00005 0.00005 1.56712 A19 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A20 2.11688 0.00001 0.00000 0.00102 0.00102 2.11790 A21 2.10605 0.00000 0.00000 -0.00011 -0.00011 2.10594 A22 2.09482 0.00000 0.00000 -0.00002 -0.00002 2.09480 A23 2.22184 0.00000 0.00000 0.00085 0.00085 2.22268 A24 1.64022 0.00001 0.00000 0.00133 0.00133 1.64154 A25 1.99839 -0.00001 0.00000 -0.00022 -0.00022 1.99817 A26 1.21393 0.00000 0.00000 -0.00068 -0.00068 1.21325 A27 1.90736 -0.00001 0.00000 -0.00093 -0.00093 1.90643 A28 1.60436 0.00000 0.00000 0.00036 0.00036 1.60472 A29 1.54639 0.00000 0.00000 0.00038 0.00038 1.54677 A30 0.73951 -0.00001 0.00000 -0.00034 -0.00034 0.73917 A31 0.81253 -0.00001 0.00000 -0.00027 -0.00027 0.81226 A32 0.77671 0.00000 0.00000 -0.00022 -0.00022 0.77649 A33 2.06364 0.00000 0.00000 0.00014 0.00014 2.06378 A34 1.45357 0.00001 0.00000 0.00132 0.00132 1.45489 A35 1.57455 0.00000 0.00000 -0.00007 -0.00007 1.57448 A36 1.90450 0.00000 0.00000 -0.00006 -0.00006 1.90444 A37 0.71006 -0.00002 0.00000 -0.00014 -0.00014 0.70991 A38 1.30249 0.00001 0.00000 0.00029 0.00029 1.30278 A39 2.04022 -0.00001 0.00000 0.00092 0.00092 2.04114 A40 1.72616 0.00001 0.00000 0.00009 0.00009 1.72625 A41 1.40557 0.00000 0.00000 0.00047 0.00047 1.40604 A42 1.35772 0.00001 0.00000 0.00090 0.00090 1.35862 A43 2.29527 0.00000 0.00000 -0.00017 -0.00017 2.29510 A44 2.01031 -0.00001 0.00000 -0.00033 -0.00033 2.00999 A45 2.09424 0.00000 0.00000 -0.00010 -0.00010 2.09414 A46 2.09547 0.00000 0.00000 -0.00017 -0.00017 2.09530 A47 0.77673 0.00000 0.00000 -0.00023 -0.00023 0.77650 A48 0.81252 -0.00001 0.00000 -0.00026 -0.00026 0.81226 A49 1.57442 0.00000 0.00000 0.00002 0.00002 1.57444 A50 1.45358 0.00001 0.00000 0.00132 0.00132 1.45490 A51 2.06378 0.00000 0.00000 0.00006 0.00006 2.06384 A52 1.90450 0.00000 0.00000 -0.00005 -0.00005 1.90445 A53 0.71008 -0.00001 0.00000 -0.00016 -0.00016 0.70993 A54 2.29529 0.00000 0.00000 -0.00017 -0.00017 2.29511 A55 1.35741 0.00001 0.00000 0.00111 0.00111 1.35853 A56 1.40585 0.00000 0.00000 0.00030 0.00030 1.40614 A57 1.72633 0.00001 0.00000 -0.00001 -0.00001 1.72632 A58 2.04000 0.00000 0.00000 0.00108 0.00108 2.04108 A59 1.30252 0.00001 0.00000 0.00028 0.00028 1.30280 A60 2.09550 0.00000 0.00000 -0.00020 -0.00020 2.09531 A61 2.09421 0.00000 0.00000 -0.00008 -0.00008 2.09413 A62 2.01031 -0.00001 0.00000 -0.00032 -0.00032 2.00999 D1 -0.11424 0.00000 0.00000 -0.00009 -0.00009 -0.11433 D2 -2.80377 0.00000 0.00000 0.00093 0.00093 -2.80285 D3 1.46825 0.00001 0.00000 0.00129 0.00129 1.46954 D4 1.96756 0.00000 0.00000 0.00140 0.00140 1.96896 D5 -3.01565 0.00000 0.00000 -0.00052 -0.00052 -3.01617 D6 0.57800 0.00000 0.00000 0.00049 0.00049 0.57850 D7 -1.43316 0.00001 0.00000 0.00086 0.00086 -1.43230 D8 -0.93385 0.00000 0.00000 0.00097 0.00097 -0.93288 D9 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D10 -2.90308 0.00000 0.00000 -0.00047 -0.00047 -2.90355 D11 -2.19644 -0.00001 0.00000 -0.00137 -0.00137 -2.19781 D12 2.90325 0.00000 0.00000 0.00035 0.00035 2.90360 D13 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D14 0.70673 -0.00001 0.00000 -0.00096 -0.00096 0.70577 D15 2.19661 0.00001 0.00000 0.00126 0.00126 2.19787 D16 -0.70655 0.00001 0.00000 0.00084 0.00084 -0.70571 D17 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D18 -1.33698 0.00000 0.00000 0.00080 0.00080 -1.33618 D19 -2.35349 0.00002 0.00000 0.00077 0.00077 -2.35273 D20 2.14738 0.00000 0.00000 0.00075 0.00075 2.14813 D21 0.04837 0.00000 0.00000 0.00104 0.00104 0.04940 D22 -1.95928 0.00001 0.00000 0.00069 0.00069 -1.95860 D23 2.79863 -0.00001 0.00000 0.00017 0.00017 2.79880 D24 1.78211 0.00001 0.00000 0.00014 0.00014 1.78225 D25 -0.00019 0.00000 0.00000 0.00012 0.00012 -0.00007 D26 -2.09921 0.00000 0.00000 0.00041 0.00041 -2.09880 D27 2.17632 0.00000 0.00000 0.00006 0.00006 2.17638 D28 -0.57797 0.00000 0.00000 -0.00050 -0.00050 -0.57847 D29 3.01573 0.00000 0.00000 0.00045 0.00045 3.01618 D30 0.93398 0.00000 0.00000 -0.00105 -0.00105 0.93294 D31 1.43301 -0.00001 0.00000 -0.00076 -0.00076 1.43225 D32 2.80382 0.00000 0.00000 -0.00094 -0.00094 2.80287 D33 0.11433 0.00000 0.00000 0.00001 0.00001 0.11434 D34 -1.96742 0.00000 0.00000 -0.00149 -0.00149 -1.96891 D35 -1.46839 -0.00001 0.00000 -0.00120 -0.00120 -1.46959 D36 -1.78214 -0.00001 0.00000 -0.00012 -0.00012 -1.78226 D37 -2.79861 0.00001 0.00000 -0.00018 -0.00018 -2.79879 D38 -2.17678 0.00000 0.00000 0.00023 0.00023 -2.17655 D39 2.09877 0.00000 0.00000 -0.00012 -0.00012 2.09865 D40 -0.00019 0.00000 0.00000 0.00012 0.00012 -0.00007 D41 2.35350 -0.00002 0.00000 -0.00077 -0.00077 2.35273 D42 1.33702 0.00000 0.00000 -0.00082 -0.00082 1.33620 D43 1.95886 -0.00001 0.00000 -0.00041 -0.00041 1.95845 D44 -0.04878 0.00000 0.00000 -0.00076 -0.00076 -0.04954 D45 -2.14774 0.00000 0.00000 -0.00052 -0.00052 -2.14826 D46 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D47 -0.36222 0.00000 0.00000 0.00026 0.00026 -0.36196 D48 -0.31995 -0.00001 0.00000 0.00012 0.00012 -0.31983 D49 -0.80157 0.00001 0.00000 0.00020 0.00020 -0.80138 D50 1.43747 0.00001 0.00000 0.00149 0.00149 1.43896 D51 -2.15128 0.00000 0.00000 -0.00012 -0.00012 -2.15139 D52 0.36255 0.00000 0.00000 -0.00047 -0.00047 0.36208 D53 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D54 0.04250 0.00000 0.00000 -0.00030 -0.00030 0.04221 D55 -0.43912 0.00001 0.00000 -0.00021 -0.00021 -0.43933 D56 1.79992 0.00001 0.00000 0.00108 0.00108 1.80100 D57 -1.78882 0.00000 0.00000 -0.00053 -0.00053 -1.78935 D58 0.80182 -0.00001 0.00000 -0.00036 -0.00036 0.80146 D59 0.43951 -0.00001 0.00000 -0.00004 -0.00004 0.43947 D60 0.48178 -0.00001 0.00000 -0.00019 -0.00019 0.48160 D61 0.00016 0.00000 0.00000 -0.00010 -0.00010 0.00005 D62 2.23920 0.00000 0.00000 0.00119 0.00119 2.24039 D63 -1.34955 -0.00001 0.00000 -0.00042 -0.00042 -1.34996 D64 0.32050 0.00001 0.00000 -0.00047 -0.00047 0.32003 D65 -0.04181 0.00000 0.00000 -0.00014 -0.00014 -0.04196 D66 0.00045 0.00000 0.00000 -0.00029 -0.00029 0.00016 D67 -0.48117 0.00001 0.00000 -0.00021 -0.00021 -0.48138 D68 1.75787 0.00002 0.00000 0.00108 0.00108 1.75896 D69 -1.83087 0.00000 0.00000 -0.00052 -0.00052 -1.83140 D70 2.15140 0.00001 0.00000 0.00003 0.00003 2.15143 D71 1.78909 0.00000 0.00000 0.00035 0.00035 1.78944 D72 1.83136 0.00000 0.00000 0.00020 0.00020 1.83156 D73 1.34973 0.00001 0.00000 0.00028 0.00028 1.35002 D74 -2.69441 0.00002 0.00000 0.00158 0.00158 -2.69283 D75 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D76 -1.43734 -0.00001 0.00000 -0.00155 -0.00155 -1.43890 D77 -1.79965 -0.00001 0.00000 -0.00123 -0.00123 -1.80089 D78 -1.75739 -0.00001 0.00000 -0.00138 -0.00138 -1.75877 D79 -2.23901 0.00000 0.00000 -0.00130 -0.00130 -2.24031 D80 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D81 2.69447 -0.00001 0.00000 -0.00161 -0.00161 2.69286 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003727 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-4.659400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330147 0.716096 -0.252316 2 1 0 1.893649 1.231545 -1.028781 3 6 0 0.427490 1.440932 0.504407 4 1 0 0.367626 2.520860 0.392905 5 1 0 0.085309 1.068584 1.463267 6 6 0 1.343240 -0.691050 -0.253052 7 1 0 1.916248 -1.195114 -1.030034 8 6 0 0.454216 -1.433347 0.502882 9 1 0 0.105133 -1.068423 1.462107 10 1 0 0.414465 -2.514085 0.390256 11 6 0 -1.557106 -0.707371 -0.266459 12 1 0 -2.071755 -1.255560 0.517535 13 1 0 -1.424370 -1.248555 -1.196498 14 6 0 -1.570010 0.678532 -0.265635 15 1 0 -1.447411 1.223201 -1.195031 16 1 0 -2.094775 1.216098 0.519010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.383043 2.131697 0.000000 4 H 2.144746 2.451993 1.087318 0.000000 5 H 2.148743 3.083335 1.084040 1.826057 0.000000 6 C 1.407207 2.145012 2.440838 3.418399 2.761241 7 H 2.145013 2.426765 3.394061 4.269830 3.833173 8 C 2.440837 3.394055 2.874404 3.956685 2.705198 9 H 2.761234 3.833167 2.705174 3.754338 2.137100 10 H 3.418398 4.269824 3.956686 5.035164 3.754360 11 C 3.219113 4.030910 3.024576 3.815865 2.973801 12 H 4.006624 4.929626 3.676611 4.497495 3.308924 13 H 3.512648 4.145875 3.681821 4.466088 3.837005 14 C 2.900431 3.589589 2.272493 2.753594 2.425144 15 H 2.976692 3.345204 2.539832 2.738580 3.072407 16 H 3.546130 4.278250 2.532308 2.789575 2.380367 6 7 8 9 10 6 C 0.000000 7 H 1.089091 0.000000 8 C 1.383042 2.131695 0.000000 9 H 2.148741 3.083335 1.084039 0.000000 10 H 2.144744 2.451991 1.087317 1.826059 0.000000 11 C 2.900422 3.589586 2.272519 2.425146 2.753649 12 H 3.546078 4.278176 2.532263 2.380352 2.789512 13 H 2.976671 3.345190 2.539907 3.072459 2.738735 14 C 3.219152 4.030986 3.024590 2.973726 3.815906 15 H 3.512750 4.146043 3.681894 3.836967 4.466209 16 H 4.006649 4.929684 3.676572 3.308786 4.497458 11 12 13 14 15 11 C 0.000000 12 H 1.086288 0.000000 13 H 1.084192 1.832230 0.000000 14 C 1.385963 2.146116 2.145083 0.000000 15 H 2.145084 3.076840 2.471863 1.084191 0.000000 16 H 2.146108 2.471765 3.076836 1.086289 1.832230 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 1.322792 0.703662 -0.289906 2 1 0 1.870501 1.213459 -1.081260 3 6 0 0.446988 1.437223 0.489621 4 1 0 0.394195 2.517598 0.378880 5 1 0 0.126610 1.068574 1.457402 6 6 0 1.322873 -0.703545 -0.289883 7 1 0 1.870662 -1.213306 -1.081205 8 6 0 0.447136 -1.437181 0.489647 9 1 0 0.126673 -1.068526 1.457396 10 1 0 0.394476 -2.517566 0.378946 11 6 0 -1.576856 -0.693053 -0.227342 12 1 0 -2.075837 -1.236036 0.570285 13 1 0 -1.473521 -1.235944 -1.160114 14 6 0 -1.576943 0.692910 -0.227266 15 1 0 -1.473701 1.235919 -1.159979 16 1 0 -2.075998 1.235729 0.570428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4573543 2.2551230 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9727636364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19750772. SCF Done: E(RB3LYP) = -234.543896546 A.U. after 8 cycles Convg = 0.4453D-08 -V/T = 2.0103 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 -0.000004714 0.000002321 0.000009499 2 1 0.000000340 0.000001003 0.000000156 3 6 0.000023338 0.000005338 0.000004659 4 1 -0.000007059 -0.000007288 -0.000000958 5 1 -0.000008472 -0.000001807 -0.000010312 6 6 -0.000004453 -0.000001562 0.000008304 7 1 -0.000000083 -0.000000872 -0.000000168 8 6 0.000023149 -0.000003815 0.000004096 9 1 -0.000008430 0.000001157 -0.000009834 10 1 -0.000007906 0.000006676 -0.000001200 11 6 -0.000012554 0.000016835 -0.000004913 12 1 0.000009080 -0.000002272 0.000000661 13 1 0.000000303 -0.000001606 0.000002836 14 6 -0.000012153 -0.000018371 -0.000006414 15 1 -0.000001238 0.000000829 0.000002445 16 1 0.000010852 0.000003434 0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023338 RMS 0.000008120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013325 RMS 0.000002293 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01725 0.00084 0.00234 0.00601 0.00815 Eigenvalues --- 0.00843 0.00980 0.01045 0.01062 0.01168 Eigenvalues --- 0.01435 0.01597 0.01724 0.01840 0.01855 Eigenvalues --- 0.02245 0.02621 0.02953 0.03203 0.04120 Eigenvalues --- 0.04168 0.05168 0.05303 0.05592 0.07420 Eigenvalues --- 0.07776 0.09382 0.10613 0.22384 0.22680 Eigenvalues --- 0.25714 0.25834 0.26662 0.26781 0.27600 Eigenvalues --- 0.27621 0.31413 0.32678 0.32792 0.36024 Eigenvalues --- 0.37710 0.51394 Eigenvectors required to have negative eigenvalues: R7 R17 R10 R21 R8 1 0.34139 0.34120 0.22917 0.22822 0.18020 R19 R14 R4 D28 D6 1 0.17843 0.17756 0.17730 0.17136 -0.17132 RFO step: Lambda0=1.210489854D-08 Lambda=-2.29667300D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61359 R3 2.65924 0.00000 0.00000 -0.00004 -0.00004 2.65920 R4 5.48102 0.00000 0.00000 -0.00005 -0.00005 5.48097 R5 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R6 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R7 4.29439 0.00001 0.00000 -0.00030 -0.00030 4.29409 R8 4.79959 0.00000 0.00000 0.00002 0.00002 4.79961 R9 4.78537 0.00000 0.00000 -0.00052 -0.00052 4.78485 R10 5.20354 0.00000 0.00000 -0.00043 -0.00043 5.20311 R11 4.58286 0.00000 0.00000 -0.00045 -0.00045 4.58240 R12 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R13 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R14 5.48100 0.00000 0.00000 -0.00005 -0.00005 5.48096 R15 2.04854 0.00000 0.00000 -0.00001 -0.00001 2.04853 R16 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05472 R17 4.29444 0.00000 0.00000 -0.00037 -0.00037 4.29407 R18 4.78528 0.00000 0.00000 -0.00048 -0.00048 4.78480 R19 4.79973 0.00000 0.00000 -0.00009 -0.00009 4.79964 R20 4.58286 0.00000 0.00000 -0.00047 -0.00047 4.58239 R21 5.20364 0.00000 0.00000 -0.00053 -0.00053 5.20311 R22 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R23 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R24 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R25 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R26 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A2 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A3 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A4 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A5 1.56715 0.00000 0.00000 -0.00001 -0.00001 1.56714 A6 2.09480 0.00000 0.00000 0.00004 0.00004 2.09484 A7 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10593 A8 1.64162 0.00000 0.00000 0.00012 0.00012 1.64174 A9 2.22269 0.00000 0.00000 0.00015 0.00015 2.22284 A10 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A11 1.54668 0.00000 0.00000 -0.00008 -0.00008 1.54660 A12 1.60474 0.00000 0.00000 -0.00012 -0.00012 1.60462 A13 1.90645 0.00000 0.00000 -0.00010 -0.00010 1.90635 A14 1.21323 0.00000 0.00000 -0.00011 -0.00011 1.21311 A15 0.73918 0.00000 0.00000 0.00003 0.00003 0.73921 A16 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A17 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A18 1.56712 0.00000 0.00000 0.00002 0.00002 1.56714 A19 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A20 2.11790 0.00000 0.00000 0.00007 0.00007 2.11797 A21 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A22 2.09480 0.00000 0.00000 0.00003 0.00003 2.09483 A23 2.22268 0.00000 0.00000 0.00017 0.00017 2.22285 A24 1.64154 0.00000 0.00000 0.00019 0.00019 1.64173 A25 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99816 A26 1.21325 0.00000 0.00000 -0.00013 -0.00013 1.21312 A27 1.90643 0.00000 0.00000 -0.00008 -0.00008 1.90635 A28 1.60472 0.00000 0.00000 -0.00009 -0.00009 1.60462 A29 1.54677 0.00000 0.00000 -0.00014 -0.00014 1.54662 A30 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 A31 0.81226 0.00000 0.00000 0.00003 0.00003 0.81229 A32 0.77649 0.00000 0.00000 0.00005 0.00005 0.77654 A33 2.06378 0.00000 0.00000 -0.00009 -0.00009 2.06369 A34 1.45489 0.00000 0.00000 0.00019 0.00019 1.45508 A35 1.57448 0.00000 0.00000 -0.00002 -0.00002 1.57446 A36 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A37 0.70991 0.00000 0.00000 0.00007 0.00007 0.70999 A38 1.30278 0.00000 0.00000 -0.00014 -0.00014 1.30264 A39 2.04114 0.00000 0.00000 0.00016 0.00016 2.04131 A40 1.72625 0.00000 0.00000 0.00003 0.00003 1.72628 A41 1.40604 0.00000 0.00000 -0.00007 -0.00007 1.40597 A42 1.35862 0.00000 0.00000 0.00006 0.00006 1.35869 A43 2.29510 0.00000 0.00000 0.00006 0.00006 2.29516 A44 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00995 A45 2.09414 0.00000 0.00000 0.00000 0.00000 2.09415 A46 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A47 0.77650 0.00000 0.00000 0.00004 0.00004 0.77654 A48 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A49 1.57444 0.00000 0.00000 0.00001 0.00001 1.57445 A50 1.45490 0.00000 0.00000 0.00017 0.00017 1.45507 A51 2.06384 0.00000 0.00000 -0.00014 -0.00014 2.06370 A52 1.90445 0.00000 0.00000 0.00000 0.00000 1.90444 A53 0.70993 0.00000 0.00000 0.00006 0.00006 0.70998 A54 2.29511 0.00000 0.00000 0.00004 0.00004 2.29515 A55 1.35853 0.00000 0.00000 0.00013 0.00013 1.35866 A56 1.40614 0.00000 0.00000 -0.00015 -0.00015 1.40599 A57 1.72632 0.00000 0.00000 -0.00004 -0.00004 1.72629 A58 2.04108 0.00000 0.00000 0.00020 0.00020 2.04128 A59 1.30280 0.00000 0.00000 -0.00015 -0.00015 1.30265 A60 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A61 2.09413 0.00000 0.00000 0.00002 0.00002 2.09415 A62 2.00999 0.00000 0.00000 -0.00003 -0.00003 2.00996 D1 -0.11433 0.00000 0.00000 0.00008 0.00008 -0.11425 D2 -2.80285 0.00000 0.00000 0.00002 0.00002 -2.80283 D3 1.46954 0.00000 0.00000 0.00006 0.00006 1.46960 D4 1.96896 0.00000 0.00000 0.00010 0.00010 1.96906 D5 -3.01617 0.00000 0.00000 0.00011 0.00011 -3.01606 D6 0.57850 0.00000 0.00000 0.00005 0.00005 0.57854 D7 -1.43230 0.00000 0.00000 0.00009 0.00009 -1.43221 D8 -0.93288 0.00000 0.00000 0.00013 0.00013 -0.93275 D9 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D10 -2.90355 0.00000 0.00000 0.00002 0.00002 -2.90353 D11 -2.19781 0.00000 0.00000 -0.00012 -0.00012 -2.19793 D12 2.90360 0.00000 0.00000 -0.00005 -0.00005 2.90355 D13 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D14 0.70577 0.00000 0.00000 -0.00015 -0.00015 0.70562 D15 2.19787 0.00000 0.00000 0.00007 0.00007 2.19794 D16 -0.70571 0.00000 0.00000 0.00011 0.00011 -0.70560 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D18 -1.33618 0.00000 0.00000 0.00010 0.00010 -1.33608 D19 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D20 2.14813 0.00000 0.00000 0.00011 0.00011 2.14824 D21 0.04940 0.00000 0.00000 0.00012 0.00012 0.04953 D22 -1.95860 0.00000 0.00000 0.00008 0.00008 -1.95851 D23 2.79880 0.00000 0.00000 0.00005 0.00005 2.79885 D24 1.78225 0.00000 0.00000 0.00000 0.00000 1.78225 D25 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D26 -2.09880 0.00000 0.00000 0.00007 0.00007 -2.09873 D27 2.17638 0.00000 0.00000 0.00003 0.00003 2.17642 D28 -0.57847 0.00000 0.00000 -0.00008 -0.00008 -0.57855 D29 3.01618 0.00000 0.00000 -0.00011 -0.00011 3.01607 D30 0.93294 0.00000 0.00000 -0.00018 -0.00018 0.93276 D31 1.43225 0.00000 0.00000 -0.00006 -0.00006 1.43220 D32 2.80287 0.00000 0.00000 -0.00005 -0.00005 2.80283 D33 0.11434 0.00000 0.00000 -0.00007 -0.00007 0.11426 D34 -1.96891 0.00000 0.00000 -0.00014 -0.00014 -1.96905 D35 -1.46959 0.00000 0.00000 -0.00002 -0.00002 -1.46961 D36 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D37 -2.79879 0.00000 0.00000 -0.00006 -0.00006 -2.79885 D38 -2.17655 0.00000 0.00000 0.00010 0.00010 -2.17645 D39 2.09865 0.00000 0.00000 0.00005 0.00005 2.09870 D40 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D41 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D42 1.33620 0.00000 0.00000 -0.00012 -0.00012 1.33608 D43 1.95845 0.00000 0.00000 0.00004 0.00004 1.95848 D44 -0.04954 0.00000 0.00000 -0.00002 -0.00002 -0.04956 D45 -2.14826 0.00000 0.00000 0.00000 0.00000 -2.14827 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D47 -0.36196 0.00000 0.00000 -0.00003 -0.00003 -0.36199 D48 -0.31983 0.00000 0.00000 -0.00006 -0.00006 -0.31989 D49 -0.80138 0.00000 0.00000 -0.00006 -0.00006 -0.80144 D50 1.43896 0.00000 0.00000 0.00017 0.00017 1.43913 D51 -2.15139 0.00000 0.00000 0.00013 0.00013 -2.15127 D52 0.36208 0.00000 0.00000 -0.00007 -0.00007 0.36201 D53 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00002 D54 0.04221 0.00000 0.00000 -0.00010 -0.00010 0.04211 D55 -0.43933 0.00000 0.00000 -0.00010 -0.00010 -0.43944 D56 1.80100 0.00000 0.00000 0.00013 0.00013 1.80113 D57 -1.78935 0.00000 0.00000 0.00009 0.00009 -1.78926 D58 0.80146 0.00000 0.00000 -0.00001 -0.00001 0.80145 D59 0.43947 0.00000 0.00000 -0.00001 -0.00001 0.43946 D60 0.48160 0.00000 0.00000 -0.00004 -0.00004 0.48155 D61 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D62 2.24039 0.00000 0.00000 0.00019 0.00019 2.24058 D63 -1.34996 0.00000 0.00000 0.00015 0.00015 -1.34982 D64 0.32003 0.00000 0.00000 -0.00010 -0.00010 0.31993 D65 -0.04196 0.00000 0.00000 -0.00011 -0.00011 -0.04206 D66 0.00016 0.00000 0.00000 -0.00014 -0.00014 0.00003 D67 -0.48138 0.00000 0.00000 -0.00014 -0.00014 -0.48151 D68 1.75896 0.00000 0.00000 0.00010 0.00010 1.75906 D69 -1.83140 0.00000 0.00000 0.00005 0.00005 -1.83134 D70 2.15143 0.00000 0.00000 -0.00015 -0.00015 2.15127 D71 1.78944 0.00000 0.00000 -0.00015 -0.00015 1.78928 D72 1.83156 0.00000 0.00000 -0.00018 -0.00018 1.83137 D73 1.35002 0.00000 0.00000 -0.00018 -0.00018 1.34983 D74 -2.69283 0.00000 0.00000 0.00005 0.00005 -2.69279 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 -1.43890 0.00000 0.00000 -0.00024 -0.00024 -1.43914 D77 -1.80089 0.00000 0.00000 -0.00025 -0.00025 -1.80113 D78 -1.75877 0.00000 0.00000 -0.00028 -0.00028 -1.75904 D79 -2.24031 0.00000 0.00000 -0.00028 -0.00028 -2.24058 D80 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D81 2.69286 0.00000 0.00000 -0.00009 -0.00009 2.69277 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-5.430908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.383 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(1,14) 2.9004 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,5) 1.084 -DE/DX = 0.0 ! ! R7 R(3,14) 2.2725 -DE/DX = 0.0 ! ! R8 R(3,15) 2.5398 -DE/DX = 0.0 ! ! R9 R(3,16) 2.5323 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7536 -DE/DX = 0.0 ! ! R11 R(5,14) 2.4251 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R13 R(6,8) 1.383 -DE/DX = 0.0 ! ! R14 R(6,11) 2.9004 -DE/DX = 0.0 ! ! R15 R(8,9) 1.084 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R17 R(8,11) 2.2725 -DE/DX = 0.0 ! ! R18 R(8,12) 2.5323 -DE/DX = 0.0 ! ! R19 R(8,13) 2.5399 -DE/DX = 0.0 ! ! R20 R(9,11) 2.4251 -DE/DX = 0.0 ! ! R21 R(10,11) 2.7536 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R24 R(11,14) 1.386 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6679 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9095 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.3465 -DE/DX = 0.0 ! ! A4 A(3,1,6) 122.0341 -DE/DX = 0.0 ! ! A5 A(6,1,14) 89.7909 -DE/DX = 0.0 ! ! A6 A(1,3,4) 120.0232 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.6613 -DE/DX = 0.0 ! ! A8 A(1,3,15) 94.0578 -DE/DX = 0.0 ! ! A9 A(1,3,16) 127.3509 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.4862 -DE/DX = 0.0 ! ! A11 A(4,3,15) 88.6182 -DE/DX = 0.0 ! ! A12 A(4,3,16) 91.9448 -DE/DX = 0.0 ! ! A13 A(5,3,15) 109.2316 -DE/DX = 0.0 ! ! A14 A(5,3,16) 69.5127 -DE/DX = 0.0 ! ! A15 A(15,3,16) 42.3517 -DE/DX = 0.0 ! ! A16 A(1,6,7) 117.9096 -DE/DX = 0.0 ! ! A17 A(1,6,8) 122.0341 -DE/DX = 0.0 ! ! A18 A(1,6,11) 89.7895 -DE/DX = 0.0 ! ! A19 A(7,6,8) 118.6678 -DE/DX = 0.0 ! ! A20 A(7,6,11) 121.3469 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.6613 -DE/DX = 0.0 ! ! A22 A(6,8,10) 120.0232 -DE/DX = 0.0 ! ! A23 A(6,8,12) 127.3503 -DE/DX = 0.0 ! ! A24 A(6,8,13) 94.0536 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.4865 -DE/DX = 0.0 ! ! A26 A(9,8,12) 69.5141 -DE/DX = 0.0 ! ! A27 A(9,8,13) 109.2304 -DE/DX = 0.0 ! ! A28 A(10,8,12) 91.9436 -DE/DX = 0.0 ! ! A29 A(10,8,13) 88.6232 -DE/DX = 0.0 ! ! A30 A(12,8,13) 42.3514 -DE/DX = 0.0 ! ! A31 A(6,11,9) 46.5393 -DE/DX = 0.0 ! ! A32 A(6,11,10) 44.4897 -DE/DX = 0.0 ! ! A33 A(6,11,12) 118.2461 -DE/DX = 0.0 ! ! A34 A(6,11,13) 83.3588 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.2109 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.1162 -DE/DX = 0.0 ! ! A37 A(9,11,10) 40.6751 -DE/DX = 0.0 ! ! A38 A(9,11,12) 74.6438 -DE/DX = 0.0 ! ! A39 A(9,11,13) 116.9489 -DE/DX = 0.0 ! ! A40 A(9,11,14) 98.907 -DE/DX = 0.0 ! ! A41 A(10,11,12) 80.5599 -DE/DX = 0.0 ! ! A42 A(10,11,13) 77.8435 -DE/DX = 0.0 ! ! A43 A(10,11,14) 131.4994 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.1638 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9856 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0521 -DE/DX = 0.0 ! ! A47 A(1,14,4) 44.4901 -DE/DX = 0.0 ! ! A48 A(1,14,5) 46.5393 -DE/DX = 0.0 ! ! A49 A(1,14,11) 90.2087 -DE/DX = 0.0 ! ! A50 A(1,14,15) 83.3596 -DE/DX = 0.0 ! ! A51 A(1,14,16) 118.2493 -DE/DX = 0.0 ! ! A52 A(3,14,11) 109.1167 -DE/DX = 0.0 ! ! A53 A(4,14,5) 40.6757 -DE/DX = 0.0 ! ! A54 A(4,14,11) 131.5003 -DE/DX = 0.0 ! ! A55 A(4,14,15) 77.8379 -DE/DX = 0.0 ! ! A56 A(4,14,16) 80.5661 -DE/DX = 0.0 ! ! A57 A(5,14,11) 98.9109 -DE/DX = 0.0 ! ! A58 A(5,14,15) 116.9452 -DE/DX = 0.0 ! ! A59 A(5,14,16) 74.6447 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0522 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9848 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.1638 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -6.5507 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -160.5914 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 84.1984 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) 112.8131 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -172.8139 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 33.1454 -DE/DX = 0.0 ! ! D7 D(6,1,3,15) -82.0648 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) -53.4501 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 0.0015 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -166.3613 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -125.925 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 166.3641 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 0.0013 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) 40.4376 -DE/DX = 0.0 ! ! D15 D(14,1,6,7) 125.9285 -DE/DX = 0.0 ! ! D16 D(14,1,6,8) -40.4343 -DE/DX = 0.0 ! ! D17 D(14,1,6,11) 0.002 -DE/DX = 0.0 ! ! D18 D(2,1,14,4) -76.5576 -DE/DX = 0.0 ! ! D19 D(2,1,14,5) -134.8014 -DE/DX = 0.0 ! ! D20 D(2,1,14,11) 123.0791 -DE/DX = 0.0 ! ! D21 D(2,1,14,15) 2.8306 -DE/DX = 0.0 ! ! D22 D(2,1,14,16) -112.2193 -DE/DX = 0.0 ! ! D23 D(6,1,14,4) 160.3592 -DE/DX = 0.0 ! ! D24 D(6,1,14,5) 102.1155 -DE/DX = 0.0 ! ! D25 D(6,1,14,11) -0.0041 -DE/DX = 0.0 ! ! D26 D(6,1,14,15) -120.2525 -DE/DX = 0.0 ! ! D27 D(6,1,14,16) 124.6976 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -33.1438 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 172.8145 -DE/DX = 0.0 ! ! D30 D(1,6,8,12) 53.4533 -DE/DX = 0.0 ! ! D31 D(1,6,8,13) 82.062 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 160.5928 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 6.551 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) -112.8102 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) -84.2014 -DE/DX = 0.0 ! ! D36 D(1,6,11,9) -102.1161 -DE/DX = 0.0 ! ! D37 D(1,6,11,10) -160.359 -DE/DX = 0.0 ! ! D38 D(1,6,11,12) -124.707 -DE/DX = 0.0 ! ! D39 D(1,6,11,13) 120.244 -DE/DX = 0.0 ! ! D40 D(1,6,11,14) -0.0041 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) 134.8015 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) 76.5586 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) 112.2106 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) -2.8384 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) -123.0865 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) 0.002 -DE/DX = 0.0 ! ! D47 D(6,11,14,3) -20.7385 -DE/DX = 0.0 ! ! D48 D(6,11,14,4) -18.3251 -DE/DX = 0.0 ! ! D49 D(6,11,14,5) -45.9154 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) 82.4463 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) -123.2658 -DE/DX = 0.0 ! ! D52 D(8,11,14,1) 20.7454 -DE/DX = 0.0 ! ! D53 D(8,11,14,3) 0.0049 -DE/DX = 0.0 ! ! D54 D(8,11,14,4) 2.4183 -DE/DX = 0.0 ! ! D55 D(8,11,14,5) -25.172 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) 103.1897 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) -102.5223 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) 45.9205 -DE/DX = 0.0 ! ! D59 D(9,11,14,3) 25.18 -DE/DX = 0.0 ! ! D60 D(9,11,14,4) 27.5934 -DE/DX = 0.0 ! ! D61 D(9,11,14,5) 0.0031 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) 128.3648 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) -77.3472 -DE/DX = 0.0 ! ! D64 D(10,11,14,1) 18.3365 -DE/DX = 0.0 ! ! D65 D(10,11,14,3) -2.404 -DE/DX = 0.0 ! ! D66 D(10,11,14,4) 0.0094 -DE/DX = 0.0 ! ! D67 D(10,11,14,5) -27.5809 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) 100.7808 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) -104.9312 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) 123.2676 -DE/DX = 0.0 ! ! D71 D(12,11,14,3) 102.5271 -DE/DX = 0.0 ! ! D72 D(12,11,14,4) 104.9405 -DE/DX = 0.0 ! ! D73 D(12,11,14,5) 77.3502 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -154.2881 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0001 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) -82.4427 -DE/DX = 0.0 ! ! D77 D(13,11,14,3) -103.1832 -DE/DX = 0.0 ! ! D78 D(13,11,14,4) -100.7698 -DE/DX = 0.0 ! ! D79 D(13,11,14,5) -128.3601 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 0.0016 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) 154.2895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330147 0.716096 -0.252316 2 1 0 1.893649 1.231545 -1.028781 3 6 0 0.427490 1.440932 0.504407 4 1 0 0.367626 2.520860 0.392905 5 1 0 0.085309 1.068584 1.463267 6 6 0 1.343240 -0.691050 -0.253052 7 1 0 1.916248 -1.195114 -1.030034 8 6 0 0.454216 -1.433347 0.502882 9 1 0 0.105133 -1.068423 1.462107 10 1 0 0.414465 -2.514085 0.390256 11 6 0 -1.557106 -0.707371 -0.266459 12 1 0 -2.071755 -1.255560 0.517535 13 1 0 -1.424370 -1.248555 -1.196498 14 6 0 -1.570010 0.678532 -0.265635 15 1 0 -1.447411 1.223201 -1.195031 16 1 0 -2.094775 1.216098 0.519010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.383043 2.131697 0.000000 4 H 2.144746 2.451993 1.087318 0.000000 5 H 2.148743 3.083335 1.084040 1.826057 0.000000 6 C 1.407207 2.145012 2.440838 3.418399 2.761241 7 H 2.145013 2.426765 3.394061 4.269830 3.833173 8 C 2.440837 3.394055 2.874404 3.956685 2.705198 9 H 2.761234 3.833167 2.705174 3.754338 2.137100 10 H 3.418398 4.269824 3.956686 5.035164 3.754360 11 C 3.219113 4.030910 3.024576 3.815865 2.973801 12 H 4.006624 4.929626 3.676611 4.497495 3.308924 13 H 3.512648 4.145875 3.681821 4.466088 3.837005 14 C 2.900431 3.589589 2.272493 2.753594 2.425144 15 H 2.976692 3.345204 2.539832 2.738580 3.072407 16 H 3.546130 4.278250 2.532308 2.789575 2.380367 6 7 8 9 10 6 C 0.000000 7 H 1.089091 0.000000 8 C 1.383042 2.131695 0.000000 9 H 2.148741 3.083335 1.084039 0.000000 10 H 2.144744 2.451991 1.087317 1.826059 0.000000 11 C 2.900422 3.589586 2.272519 2.425146 2.753649 12 H 3.546078 4.278176 2.532263 2.380352 2.789512 13 H 2.976671 3.345190 2.539907 3.072459 2.738735 14 C 3.219152 4.030986 3.024590 2.973726 3.815906 15 H 3.512750 4.146043 3.681894 3.836967 4.466209 16 H 4.006649 4.929684 3.676572 3.308786 4.497458 11 12 13 14 15 11 C 0.000000 12 H 1.086288 0.000000 13 H 1.084192 1.832230 0.000000 14 C 1.385963 2.146116 2.145083 0.000000 15 H 2.145084 3.076840 2.471863 1.084191 0.000000 16 H 2.146108 2.471765 3.076836 1.086289 1.832230 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 1.322792 0.703662 -0.289906 2 1 0 1.870501 1.213459 -1.081260 3 6 0 0.446988 1.437223 0.489621 4 1 0 0.394195 2.517598 0.378880 5 1 0 0.126610 1.068574 1.457402 6 6 0 1.322873 -0.703545 -0.289883 7 1 0 1.870662 -1.213306 -1.081205 8 6 0 0.447136 -1.437181 0.489647 9 1 0 0.126673 -1.068526 1.457396 10 1 0 0.394476 -2.517566 0.378946 11 6 0 -1.576856 -0.693053 -0.227342 12 1 0 -2.075837 -1.236036 0.570285 13 1 0 -1.473521 -1.235944 -1.160114 14 6 0 -1.576943 0.692910 -0.227266 15 1 0 -1.473701 1.235919 -1.159979 16 1 0 -2.075998 1.235729 0.570428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4573543 2.2551230 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92148 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.369501 0.564588 -0.026903 -0.029610 0.546341 2 H 0.369501 0.617450 -0.059613 -0.007313 0.005451 -0.045300 3 C 0.564588 -0.059613 5.097593 0.362271 0.370661 -0.043047 4 H -0.026903 -0.007313 0.362271 0.573360 -0.043173 0.005469 5 H -0.029610 0.005451 0.370661 -0.043173 0.564532 -0.013391 6 C 0.546341 -0.045300 -0.043047 0.005469 -0.013391 4.789078 7 H -0.045300 -0.008005 0.006654 -0.000159 -0.000012 0.369501 8 C -0.043048 0.006654 -0.030610 0.000390 0.005833 0.564590 9 H -0.013391 -0.000012 0.005834 -0.000092 0.005132 -0.029610 10 H 0.005469 -0.000159 0.000390 -0.000007 -0.000092 -0.026903 11 C -0.022201 -0.000100 -0.014177 0.000937 -0.006328 -0.013594 12 H 0.000522 0.000006 0.000866 -0.000025 0.000432 0.000309 13 H 0.000449 -0.000006 0.000600 -0.000023 -0.000001 -0.002514 14 C -0.013596 0.000600 0.090530 -0.004589 -0.013413 -0.022199 15 H -0.002515 0.000399 -0.007002 -0.000779 0.000916 0.000449 16 H 0.000309 -0.000044 -0.008608 0.000386 -0.002761 0.000522 7 8 9 10 11 12 1 C -0.045300 -0.043048 -0.013391 0.005469 -0.022201 0.000522 2 H -0.008005 0.006654 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006654 -0.030610 0.005834 0.000390 -0.014177 0.000866 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 5 H -0.000012 0.005833 0.005132 -0.000092 -0.006328 0.000432 6 C 0.369501 0.564590 -0.029610 -0.026903 -0.013594 0.000309 7 H 0.617450 -0.059613 0.005451 -0.007313 0.000600 -0.000044 8 C -0.059613 5.097588 0.370661 0.362271 0.090531 -0.008609 9 H 0.005451 0.370661 0.564534 -0.043173 -0.013413 -0.002761 10 H -0.007313 0.362271 -0.043173 0.573360 -0.004589 0.000386 11 C 0.000600 0.090531 -0.013413 -0.004589 5.022924 0.376825 12 H -0.000044 -0.008609 -0.002761 0.000386 0.376825 0.570619 13 H 0.000399 -0.007000 0.000916 -0.000779 0.382180 -0.042363 14 C -0.000100 -0.014176 -0.006328 0.000937 0.570371 -0.038179 15 H -0.000006 0.000600 -0.000001 -0.000023 -0.034306 0.004828 16 H 0.000006 0.000866 0.000432 -0.000025 -0.038180 -0.008119 13 14 15 16 1 C 0.000449 -0.013596 -0.002515 0.000309 2 H -0.000006 0.000600 0.000399 -0.000044 3 C 0.000600 0.090530 -0.007002 -0.008608 4 H -0.000023 -0.004589 -0.000779 0.000386 5 H -0.000001 -0.013413 0.000916 -0.002761 6 C -0.002514 -0.022199 0.000449 0.000522 7 H 0.000399 -0.000100 -0.000006 0.000006 8 C -0.007000 -0.014176 0.000600 0.000866 9 H 0.000916 -0.006328 -0.000001 0.000432 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382180 0.570371 -0.034306 -0.038180 12 H -0.042363 -0.038179 0.004828 -0.008119 13 H 0.553319 -0.034307 -0.007938 0.004828 14 C -0.034307 5.022930 0.382181 0.376824 15 H -0.007938 0.382181 0.553318 -0.042363 16 H 0.004828 0.376824 -0.042363 0.570621 Mulliken atomic charges: 1 1 C -0.079699 2 H 0.120490 3 C -0.336930 4 H 0.140252 5 H 0.155822 6 C -0.079700 7 H 0.120490 8 C -0.336928 9 H 0.155821 10 H 0.140251 11 C -0.297480 12 H 0.145308 13 H 0.152240 14 C -0.297485 15 H 0.152243 16 H 0.145305 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 3 C -0.040856 6 C 0.040790 8 C -0.040855 11 C 0.000068 14 C 0.000062 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6988 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9561 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6383 YYY= -0.0003 ZZZ= 0.1719 XYY= -1.1149 XXY= -0.0002 XXZ= -1.8781 XZZ= -1.1852 YZZ= 0.0001 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2617 YYYY= -313.6006 ZZZZ= -102.5957 XXXY= -0.0019 XXXZ= -16.8193 YYYX= -0.0016 YYYZ= -0.0016 ZZZX= -2.7286 ZZZY= 0.0002 XXYY= -122.3002 XXZZ= -82.8305 YYZZ= -71.9629 XXYZ= -0.0004 YYXZ= -4.1430 ZZXY= 0.0000 N-N= 2.239727636364D+02 E-N=-9.900698141766D+02 KE= 2.321593368736D+02 1|1|UNPC-CHWS-103|FTS|RB3LYP|6-31G(d)|C6H10|RAM209|20-Mar-2012|0||# op t=(calcfc,ts) freq rb3lyp/6-31g(d) geom=(connectivity)||TS opt B3LYP ( 6-31G*)||0,1|C,1.3301473508,0.7160956775,-0.2523160704|H,1.893649013,1 .2315450381,-1.0287810471|C,0.4274897601,1.4409323543,0.5044067141|H,0 .3676260306,2.5208604586,0.392904892|H,0.0853086269,1.0685843282,1.463 2665596|C,1.3432398653,-0.691049895,-0.2530516493|H,1.9162480238,-1.19 51139765,-1.030033832|C,0.4542164565,-1.4333474111,0.5028821322|H,0.10 51328462,-1.0684230595,1.4621068753|H,0.4144652862,-2.514085343,0.3902 55881|C,-1.557105615,-0.7073705774,-0.2664587803|H,-2.0717551584,-1.25 55595776,0.5175353766|H,-1.4243703579,-1.2485547751,-1.1964976246|C,-1 .570009923,0.6785321285,-0.2656351207|H,-1.4474110892,1.2232008085,-1. 1950310294|H,-2.0947752958,1.2160976714,0.519010263||Version=IA32W-G09 RevB.01|State=1-A|HF=-234.5438965|RMSD=4.453e-009|RMSF=8.120e-006|Dipo le=-0.1549738,-0.0014438,-0.0015166|Quadrupole=-2.1144483,1.5064045,0. 6080438,-0.0326496,-1.9993538,-0.0181573|PG=C01 [X(C6H10)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 11 minutes 28.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:41:33 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; --------------------- TS opt B3LYP (6-31G*) --------------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoTS631Gram209.chk Charge = 0 Multiplicity = 1 C,0,1.3301473508,0.7160956775,-0.2523160704 H,0,1.893649013,1.2315450381,-1.0287810471 C,0,0.4274897601,1.4409323543,0.5044067141 H,0,0.3676260306,2.5208604586,0.392904892 H,0,0.0853086269,1.0685843282,1.4632665596 C,0,1.3432398653,-0.691049895,-0.2530516493 H,0,1.9162480238,-1.1951139765,-1.030033832 C,0,0.4542164565,-1.4333474111,0.5028821322 H,0,0.1051328462,-1.0684230595,1.4621068753 H,0,0.4144652862,-2.514085343,0.390255881 C,0,-1.557105615,-0.7073705774,-0.2664587803 H,0,-2.0717551584,-1.2555595776,0.5175353766 H,0,-1.4243703579,-1.2485547751,-1.1964976246 C,0,-1.570009923,0.6785321285,-0.2656351207 H,0,-1.4474110892,1.2232008085,-1.1950310294 H,0,-2.0947752958,1.2160976714,0.519010263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.383 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.9004 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.2725 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.5398 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.5323 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.7536 calculate D2E/DX2 analytically ! ! R11 R(5,14) 2.4251 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.383 calculate D2E/DX2 analytically ! ! R14 R(6,11) 2.9004 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.2725 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.5323 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.5399 calculate D2E/DX2 analytically ! ! R20 R(9,11) 2.4251 calculate D2E/DX2 analytically ! ! R21 R(10,11) 2.7536 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.386 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6679 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.9095 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 121.3465 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 122.0341 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 89.7909 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 120.0232 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 120.6613 calculate D2E/DX2 analytically ! ! A8 A(1,3,15) 94.0578 calculate D2E/DX2 analytically ! ! A9 A(1,3,16) 127.3509 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.4862 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 88.6182 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 91.9448 calculate D2E/DX2 analytically ! ! A13 A(5,3,15) 109.2316 calculate D2E/DX2 analytically ! ! A14 A(5,3,16) 69.5127 calculate D2E/DX2 analytically ! ! A15 A(15,3,16) 42.3517 calculate D2E/DX2 analytically ! ! A16 A(1,6,7) 117.9096 calculate D2E/DX2 analytically ! ! A17 A(1,6,8) 122.0341 calculate D2E/DX2 analytically ! ! A18 A(1,6,11) 89.7895 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 118.6678 calculate D2E/DX2 analytically ! ! A20 A(7,6,11) 121.3469 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 120.6613 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 120.0232 calculate D2E/DX2 analytically ! ! A23 A(6,8,12) 127.3503 calculate D2E/DX2 analytically ! ! A24 A(6,8,13) 94.0536 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.4865 calculate D2E/DX2 analytically ! ! A26 A(9,8,12) 69.5141 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 109.2304 calculate D2E/DX2 analytically ! ! A28 A(10,8,12) 91.9436 calculate D2E/DX2 analytically ! ! A29 A(10,8,13) 88.6232 calculate D2E/DX2 analytically ! ! A30 A(12,8,13) 42.3514 calculate D2E/DX2 analytically ! ! A31 A(6,11,9) 46.5393 calculate D2E/DX2 analytically ! ! A32 A(6,11,10) 44.4897 calculate D2E/DX2 analytically ! ! A33 A(6,11,12) 118.2461 calculate D2E/DX2 analytically ! ! A34 A(6,11,13) 83.3588 calculate D2E/DX2 analytically ! ! A35 A(6,11,14) 90.2109 calculate D2E/DX2 analytically ! ! A36 A(8,11,14) 109.1162 calculate D2E/DX2 analytically ! ! A37 A(9,11,10) 40.6751 calculate D2E/DX2 analytically ! ! A38 A(9,11,12) 74.6438 calculate D2E/DX2 analytically ! ! A39 A(9,11,13) 116.9489 calculate D2E/DX2 analytically ! ! A40 A(9,11,14) 98.907 calculate D2E/DX2 analytically ! ! A41 A(10,11,12) 80.5599 calculate D2E/DX2 analytically ! ! A42 A(10,11,13) 77.8435 calculate D2E/DX2 analytically ! ! A43 A(10,11,14) 131.4994 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.1638 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9856 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0521 calculate D2E/DX2 analytically ! ! A47 A(1,14,4) 44.4901 calculate D2E/DX2 analytically ! ! A48 A(1,14,5) 46.5393 calculate D2E/DX2 analytically ! ! A49 A(1,14,11) 90.2087 calculate D2E/DX2 analytically ! ! A50 A(1,14,15) 83.3596 calculate D2E/DX2 analytically ! ! A51 A(1,14,16) 118.2493 calculate D2E/DX2 analytically ! ! A52 A(3,14,11) 109.1167 calculate D2E/DX2 analytically ! ! A53 A(4,14,5) 40.6757 calculate D2E/DX2 analytically ! ! A54 A(4,14,11) 131.5003 calculate D2E/DX2 analytically ! ! A55 A(4,14,15) 77.8379 calculate D2E/DX2 analytically ! ! A56 A(4,14,16) 80.5661 calculate D2E/DX2 analytically ! ! A57 A(5,14,11) 98.9109 calculate D2E/DX2 analytically ! ! A58 A(5,14,15) 116.9452 calculate D2E/DX2 analytically ! ! A59 A(5,14,16) 74.6447 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0522 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9848 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.1638 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -6.5507 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -160.5914 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 84.1984 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) 112.8131 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -172.8139 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 33.1454 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,15) -82.0648 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,16) -53.4501 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 0.0015 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) -166.3613 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,11) -125.925 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 166.3641 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 0.0013 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,11) 40.4376 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,7) 125.9285 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,8) -40.4343 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,11) 0.002 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,4) -76.5576 calculate D2E/DX2 analytically ! ! D19 D(2,1,14,5) -134.8014 calculate D2E/DX2 analytically ! ! D20 D(2,1,14,11) 123.0791 calculate D2E/DX2 analytically ! ! D21 D(2,1,14,15) 2.8306 calculate D2E/DX2 analytically ! ! D22 D(2,1,14,16) -112.2193 calculate D2E/DX2 analytically ! ! D23 D(6,1,14,4) 160.3592 calculate D2E/DX2 analytically ! ! D24 D(6,1,14,5) 102.1155 calculate D2E/DX2 analytically ! ! D25 D(6,1,14,11) -0.0041 calculate D2E/DX2 analytically ! ! D26 D(6,1,14,15) -120.2525 calculate D2E/DX2 analytically ! ! D27 D(6,1,14,16) 124.6976 calculate D2E/DX2 analytically ! ! D28 D(1,6,8,9) -33.1438 calculate D2E/DX2 analytically ! ! D29 D(1,6,8,10) 172.8145 calculate D2E/DX2 analytically ! ! D30 D(1,6,8,12) 53.4533 calculate D2E/DX2 analytically ! ! D31 D(1,6,8,13) 82.062 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 160.5928 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) 6.551 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,12) -112.8102 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,13) -84.2014 calculate D2E/DX2 analytically ! ! D36 D(1,6,11,9) -102.1161 calculate D2E/DX2 analytically ! ! D37 D(1,6,11,10) -160.359 calculate D2E/DX2 analytically ! ! D38 D(1,6,11,12) -124.707 calculate D2E/DX2 analytically ! ! D39 D(1,6,11,13) 120.244 calculate D2E/DX2 analytically ! ! D40 D(1,6,11,14) -0.0041 calculate D2E/DX2 analytically ! ! D41 D(7,6,11,9) 134.8015 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,10) 76.5586 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,12) 112.2106 calculate D2E/DX2 analytically ! ! D44 D(7,6,11,13) -2.8384 calculate D2E/DX2 analytically ! ! D45 D(7,6,11,14) -123.0865 calculate D2E/DX2 analytically ! ! D46 D(6,11,14,1) 0.002 calculate D2E/DX2 analytically ! ! D47 D(6,11,14,3) -20.7385 calculate D2E/DX2 analytically ! ! D48 D(6,11,14,4) -18.3251 calculate D2E/DX2 analytically ! ! D49 D(6,11,14,5) -45.9154 calculate D2E/DX2 analytically ! ! D50 D(6,11,14,15) 82.4463 calculate D2E/DX2 analytically ! ! D51 D(6,11,14,16) -123.2658 calculate D2E/DX2 analytically ! ! D52 D(8,11,14,1) 20.7454 calculate D2E/DX2 analytically ! ! D53 D(8,11,14,3) 0.0049 calculate D2E/DX2 analytically ! ! D54 D(8,11,14,4) 2.4183 calculate D2E/DX2 analytically ! ! D55 D(8,11,14,5) -25.172 calculate D2E/DX2 analytically ! ! D56 D(8,11,14,15) 103.1897 calculate D2E/DX2 analytically ! ! D57 D(8,11,14,16) -102.5223 calculate D2E/DX2 analytically ! ! D58 D(9,11,14,1) 45.9205 calculate D2E/DX2 analytically ! ! D59 D(9,11,14,3) 25.18 calculate D2E/DX2 analytically ! ! D60 D(9,11,14,4) 27.5934 calculate D2E/DX2 analytically ! ! D61 D(9,11,14,5) 0.0031 calculate D2E/DX2 analytically ! ! D62 D(9,11,14,15) 128.3648 calculate D2E/DX2 analytically ! ! D63 D(9,11,14,16) -77.3472 calculate D2E/DX2 analytically ! ! D64 D(10,11,14,1) 18.3365 calculate D2E/DX2 analytically ! ! D65 D(10,11,14,3) -2.404 calculate D2E/DX2 analytically ! ! D66 D(10,11,14,4) 0.0094 calculate D2E/DX2 analytically ! ! D67 D(10,11,14,5) -27.5809 calculate D2E/DX2 analytically ! ! D68 D(10,11,14,15) 100.7808 calculate D2E/DX2 analytically ! ! D69 D(10,11,14,16) -104.9312 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,1) 123.2676 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,3) 102.5271 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,4) 104.9405 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,5) 77.3502 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) -154.2881 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,1) -82.4427 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,3) -103.1832 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,4) -100.7698 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,5) -128.3601 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) 0.0016 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) 154.2895 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330147 0.716096 -0.252316 2 1 0 1.893649 1.231545 -1.028781 3 6 0 0.427490 1.440932 0.504407 4 1 0 0.367626 2.520860 0.392905 5 1 0 0.085309 1.068584 1.463267 6 6 0 1.343240 -0.691050 -0.253052 7 1 0 1.916248 -1.195114 -1.030034 8 6 0 0.454216 -1.433347 0.502882 9 1 0 0.105133 -1.068423 1.462107 10 1 0 0.414465 -2.514085 0.390256 11 6 0 -1.557106 -0.707371 -0.266459 12 1 0 -2.071755 -1.255560 0.517535 13 1 0 -1.424370 -1.248555 -1.196498 14 6 0 -1.570010 0.678532 -0.265635 15 1 0 -1.447411 1.223201 -1.195031 16 1 0 -2.094775 1.216098 0.519010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089091 0.000000 3 C 1.383043 2.131697 0.000000 4 H 2.144746 2.451993 1.087318 0.000000 5 H 2.148743 3.083335 1.084040 1.826057 0.000000 6 C 1.407207 2.145012 2.440838 3.418399 2.761241 7 H 2.145013 2.426765 3.394061 4.269830 3.833173 8 C 2.440837 3.394055 2.874404 3.956685 2.705198 9 H 2.761234 3.833167 2.705174 3.754338 2.137100 10 H 3.418398 4.269824 3.956686 5.035164 3.754360 11 C 3.219113 4.030910 3.024576 3.815865 2.973801 12 H 4.006624 4.929626 3.676611 4.497495 3.308924 13 H 3.512648 4.145875 3.681821 4.466088 3.837005 14 C 2.900431 3.589589 2.272493 2.753594 2.425144 15 H 2.976692 3.345204 2.539832 2.738580 3.072407 16 H 3.546130 4.278250 2.532308 2.789575 2.380367 6 7 8 9 10 6 C 0.000000 7 H 1.089091 0.000000 8 C 1.383042 2.131695 0.000000 9 H 2.148741 3.083335 1.084039 0.000000 10 H 2.144744 2.451991 1.087317 1.826059 0.000000 11 C 2.900422 3.589586 2.272519 2.425146 2.753649 12 H 3.546078 4.278176 2.532263 2.380352 2.789512 13 H 2.976671 3.345190 2.539907 3.072459 2.738735 14 C 3.219152 4.030986 3.024590 2.973726 3.815906 15 H 3.512750 4.146043 3.681894 3.836967 4.466209 16 H 4.006649 4.929684 3.676572 3.308786 4.497458 11 12 13 14 15 11 C 0.000000 12 H 1.086288 0.000000 13 H 1.084192 1.832230 0.000000 14 C 1.385963 2.146116 2.145083 0.000000 15 H 2.145084 3.076840 2.471863 1.084191 0.000000 16 H 2.146108 2.471765 3.076836 1.086289 1.832230 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 1.322792 0.703662 -0.289906 2 1 0 1.870501 1.213459 -1.081260 3 6 0 0.446988 1.437223 0.489621 4 1 0 0.394195 2.517598 0.378880 5 1 0 0.126610 1.068574 1.457402 6 6 0 1.322873 -0.703545 -0.289883 7 1 0 1.870662 -1.213306 -1.081205 8 6 0 0.447136 -1.437181 0.489647 9 1 0 0.126673 -1.068526 1.457396 10 1 0 0.394476 -2.517566 0.378946 11 6 0 -1.576856 -0.693053 -0.227342 12 1 0 -2.075837 -1.236036 0.570285 13 1 0 -1.473521 -1.235944 -1.160114 14 6 0 -1.576943 0.692910 -0.227266 15 1 0 -1.473701 1.235919 -1.159979 16 1 0 -2.075998 1.235729 0.570428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403585 3.4573543 2.2551230 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9727636364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\protoTS631Gram209.chk 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19750772. SCF Done: E(RB3LYP) = -234.543896546 A.U. after 1 cycles Convg = 0.4038D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461493. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 1.96D-08. Inverted reduced A of dimension 260 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51484 -0.48497 -0.45842 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00863 0.01958 0.09612 0.10980 0.12508 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15216 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.24999 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36490 0.43180 0.46597 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57717 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67546 0.73022 Alpha virt. eigenvalues -- 0.74527 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93856 0.95401 Alpha virt. eigenvalues -- 0.96127 0.98965 1.00750 1.05957 1.07023 Alpha virt. eigenvalues -- 1.11163 1.16090 1.23212 1.28854 1.38663 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52965 1.60924 1.61219 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82981 1.92148 1.93228 Alpha virt. eigenvalues -- 1.96089 1.97566 1.99289 2.03553 2.05342 Alpha virt. eigenvalues -- 2.09034 2.13044 2.19533 2.19766 2.25202 Alpha virt. eigenvalues -- 2.27786 2.27837 2.43194 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60458 2.60925 2.67136 2.70070 2.87018 Alpha virt. eigenvalues -- 3.05003 4.12013 4.22893 4.27924 4.28734 Alpha virt. eigenvalues -- 4.43247 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.369501 0.564588 -0.026903 -0.029610 0.546341 2 H 0.369501 0.617450 -0.059613 -0.007313 0.005451 -0.045300 3 C 0.564588 -0.059613 5.097593 0.362271 0.370661 -0.043047 4 H -0.026903 -0.007313 0.362271 0.573360 -0.043173 0.005469 5 H -0.029610 0.005451 0.370661 -0.043173 0.564532 -0.013391 6 C 0.546341 -0.045300 -0.043047 0.005469 -0.013391 4.789077 7 H -0.045300 -0.008005 0.006654 -0.000159 -0.000012 0.369501 8 C -0.043048 0.006654 -0.030610 0.000390 0.005833 0.564590 9 H -0.013391 -0.000012 0.005834 -0.000092 0.005132 -0.029610 10 H 0.005469 -0.000159 0.000390 -0.000007 -0.000092 -0.026903 11 C -0.022201 -0.000100 -0.014177 0.000937 -0.006328 -0.013594 12 H 0.000522 0.000006 0.000866 -0.000025 0.000432 0.000309 13 H 0.000449 -0.000006 0.000600 -0.000023 -0.000001 -0.002514 14 C -0.013596 0.000600 0.090530 -0.004589 -0.013413 -0.022199 15 H -0.002515 0.000399 -0.007002 -0.000779 0.000916 0.000449 16 H 0.000309 -0.000044 -0.008608 0.000386 -0.002761 0.000522 7 8 9 10 11 12 1 C -0.045300 -0.043048 -0.013391 0.005469 -0.022201 0.000522 2 H -0.008005 0.006654 -0.000012 -0.000159 -0.000100 0.000006 3 C 0.006654 -0.030610 0.005834 0.000390 -0.014177 0.000866 4 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 5 H -0.000012 0.005833 0.005132 -0.000092 -0.006328 0.000432 6 C 0.369501 0.564590 -0.029610 -0.026903 -0.013594 0.000309 7 H 0.617451 -0.059613 0.005451 -0.007313 0.000600 -0.000044 8 C -0.059613 5.097589 0.370661 0.362271 0.090531 -0.008609 9 H 0.005451 0.370661 0.564534 -0.043173 -0.013413 -0.002761 10 H -0.007313 0.362271 -0.043173 0.573360 -0.004589 0.000386 11 C 0.000600 0.090531 -0.013413 -0.004589 5.022925 0.376825 12 H -0.000044 -0.008609 -0.002761 0.000386 0.376825 0.570619 13 H 0.000399 -0.007000 0.000916 -0.000779 0.382180 -0.042363 14 C -0.000100 -0.014176 -0.006328 0.000937 0.570371 -0.038179 15 H -0.000006 0.000600 -0.000001 -0.000023 -0.034306 0.004828 16 H 0.000006 0.000866 0.000432 -0.000025 -0.038180 -0.008119 13 14 15 16 1 C 0.000449 -0.013596 -0.002515 0.000309 2 H -0.000006 0.000600 0.000399 -0.000044 3 C 0.000600 0.090530 -0.007002 -0.008608 4 H -0.000023 -0.004589 -0.000779 0.000386 5 H -0.000001 -0.013413 0.000916 -0.002761 6 C -0.002514 -0.022199 0.000449 0.000522 7 H 0.000399 -0.000100 -0.000006 0.000006 8 C -0.007000 -0.014176 0.000600 0.000866 9 H 0.000916 -0.006328 -0.000001 0.000432 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382180 0.570371 -0.034306 -0.038180 12 H -0.042363 -0.038179 0.004828 -0.008119 13 H 0.553319 -0.034307 -0.007938 0.004828 14 C -0.034307 5.022930 0.382181 0.376824 15 H -0.007938 0.382181 0.553318 -0.042363 16 H 0.004828 0.376824 -0.042363 0.570621 Mulliken atomic charges: 1 1 C -0.079699 2 H 0.120490 3 C -0.336930 4 H 0.140252 5 H 0.155822 6 C -0.079700 7 H 0.120490 8 C -0.336928 9 H 0.155821 10 H 0.140251 11 C -0.297481 12 H 0.145308 13 H 0.152240 14 C -0.297485 15 H 0.152243 16 H 0.145305 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 3 C -0.040856 6 C 0.040790 8 C -0.040856 11 C 0.000067 14 C 0.000063 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.060610 2 H 0.005077 3 C 0.067024 4 H 0.002061 5 H -0.004457 6 C -0.060589 7 H 0.005076 8 C 0.067010 9 H -0.004458 10 H 0.002062 11 C -0.008346 12 H 0.004358 13 H -0.005107 14 C -0.008352 15 H -0.005102 16 H 0.004352 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055533 2 H 0.000000 3 C 0.064627 4 H 0.000000 5 H 0.000000 6 C -0.055513 7 H 0.000000 8 C 0.064614 9 H 0.000000 10 H 0.000000 11 C -0.009095 12 H 0.000000 13 H 0.000000 14 C -0.009101 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6988 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0266 ZZ= 0.9561 XY= -0.0003 XZ= -2.5898 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6383 YYY= -0.0003 ZZZ= 0.1719 XYY= -1.1149 XXY= -0.0002 XXZ= -1.8781 XZZ= -1.1852 YZZ= 0.0001 YYZ= -1.1635 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2617 YYYY= -313.6006 ZZZZ= -102.5957 XXXY= -0.0019 XXXZ= -16.8193 YYYX= -0.0016 YYYZ= -0.0016 ZZZX= -2.7286 ZZZY= 0.0002 XXYY= -122.3002 XXZZ= -82.8305 YYZZ= -71.9629 XXYZ= -0.0004 YYXZ= -4.1430 ZZXY= 0.0000 N-N= 2.239727636364D+02 E-N=-9.900698142109D+02 KE= 2.321593370145D+02 Exact polarizability: 76.079 -0.001 80.750 -6.789 0.000 50.531 Approx polarizability: 130.586 -0.001 137.848 -12.381 -0.001 74.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.8122 -5.9911 -0.0007 -0.0005 0.0009 10.7258 Low frequencies --- 19.9051 135.8911 203.7590 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.8119 135.8368 203.7461 Red. masses -- 8.2389 2.1668 3.9488 Frc consts -- 1.3370 0.0236 0.0966 IR Inten -- 5.7988 0.7233 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 2 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 3 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 4 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 5 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 6 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 7 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 8 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 9 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 10 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 12 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 13 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 14 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 15 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 16 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 4 5 6 A A A Frequencies -- 284.4763 377.1065 404.6543 Red. masses -- 2.7215 2.5729 2.8926 Frc consts -- 0.1298 0.2156 0.2791 IR Inten -- 0.3298 0.1088 2.3327 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 3 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 4 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 5 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 6 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 8 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 10 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 12 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.07 13 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 14 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 15 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 16 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 7 8 9 A A A Frequencies -- 490.4417 591.2566 623.9652 Red. masses -- 2.5088 2.0018 1.0935 Frc consts -- 0.3555 0.4123 0.2508 IR Inten -- 0.6214 0.0135 1.6122 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 2 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 3 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 4 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 5 1 -0.31 0.09 -0.14 -0.08 0.48 0.21 -0.02 -0.02 0.00 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 8 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 9 1 0.31 0.09 0.14 0.08 0.48 -0.21 -0.02 0.02 0.00 10 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 11 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 13 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 14 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 16 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 10 11 12 A A A Frequencies -- 696.7873 782.4531 815.1594 Red. masses -- 1.2073 1.5040 1.1178 Frc consts -- 0.3454 0.5425 0.4376 IR Inten -- 24.2170 0.5099 0.1671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 3 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 4 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 5 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 7 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 9 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 10 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 11 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 12 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 13 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 14 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 15 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 16 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 13 14 15 A A A Frequencies -- 855.2872 910.2943 951.6299 Red. masses -- 1.0297 1.1534 1.3760 Frc consts -- 0.4438 0.5631 0.7342 IR Inten -- 0.2469 13.8253 17.0496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 3 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 4 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 5 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 6 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 7 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 8 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 9 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 10 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 11 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 12 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 13 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 14 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 15 1 0.08 0.43 0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 16 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.5198 984.5577 992.4834 Red. masses -- 1.2872 1.3171 1.1332 Frc consts -- 0.7158 0.7522 0.6576 IR Inten -- 0.1580 2.8282 2.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.00 -0.01 2 1 -0.30 -0.07 -0.16 -0.25 -0.04 -0.18 0.12 -0.01 0.06 3 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 -0.04 -0.01 -0.02 4 1 0.55 -0.03 0.01 0.32 0.04 0.19 0.14 0.01 0.05 5 1 -0.20 0.07 -0.07 0.22 0.02 0.07 0.19 0.05 0.08 6 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.00 0.01 7 1 -0.30 0.07 -0.16 0.25 -0.04 0.18 -0.12 -0.01 -0.06 8 6 -0.01 0.07 -0.05 0.06 0.00 0.04 0.04 -0.01 0.02 9 1 -0.20 -0.07 -0.07 -0.22 0.02 -0.07 -0.19 0.05 -0.08 10 1 0.55 0.03 0.01 -0.32 0.04 -0.19 -0.14 0.01 -0.05 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 0.05 0.00 -0.04 12 1 0.05 -0.01 0.03 -0.39 0.07 -0.17 0.29 0.06 0.16 13 1 0.10 -0.04 0.05 -0.06 0.07 -0.03 -0.53 0.00 -0.11 14 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 -0.05 -0.01 0.04 15 1 0.10 0.04 0.05 0.06 0.07 0.03 0.53 0.00 0.11 16 1 0.05 0.01 0.03 0.39 0.07 0.17 -0.29 0.06 -0.16 19 20 21 A A A Frequencies -- 1010.9460 1016.8165 1110.3097 Red. masses -- 1.1861 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1980 IR Inten -- 27.8792 5.3549 1.4921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 1 0.08 -0.07 0.01 0.39 0.08 0.31 -0.16 0.55 0.04 3 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 4 1 0.09 0.06 0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 5 1 0.45 -0.02 0.13 0.34 0.11 0.18 -0.18 0.25 0.10 6 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 7 1 0.08 0.07 0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.45 0.02 0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 10 1 0.09 -0.06 0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 11 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 12 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 13 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.04 0.02 14 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 15 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 16 1 0.28 0.09 0.11 0.22 0.02 0.10 0.08 0.04 0.03 22 23 24 A A A Frequencies -- 1114.6254 1255.4759 1260.5253 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6787 IR Inten -- 0.4967 0.0410 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 2 1 -0.12 0.32 0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 3 6 0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 4 1 0.38 -0.13 -0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 5 1 -0.22 0.21 0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 6 6 -0.02 0.08 0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 7 1 0.12 0.32 -0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 8 6 -0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 9 1 0.22 0.21 -0.03 0.04 0.07 -0.04 0.27 0.08 0.01 10 1 -0.38 -0.13 0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 12 1 0.01 -0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 13 1 0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 14 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 15 1 -0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 16 1 -0.01 -0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.3661 1326.9335 1454.9762 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2763 1.5203 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 0.05 -0.06 -0.06 2 1 -0.23 0.42 0.24 -0.21 0.41 0.22 -0.11 0.34 0.09 3 6 0.06 0.00 -0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 4 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 -0.20 0.05 0.40 5 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 -0.10 0.36 0.10 6 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 -0.05 -0.06 0.06 7 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 0.11 0.34 -0.09 8 6 -0.06 0.00 0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 9 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 0.10 0.36 -0.10 10 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 0.20 0.05 -0.40 11 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 12 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 -0.01 0.00 0.00 13 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 -0.01 0.00 0.00 14 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 15 1 0.02 0.09 0.03 -0.08 0.21 0.05 0.01 0.00 0.00 16 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4470 1514.3233 1567.9635 Red. masses -- 1.1082 1.6329 1.4340 Frc consts -- 1.4544 2.2062 2.0771 IR Inten -- 1.1768 6.8616 2.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 2 1 0.00 0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.04 4 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.10 -0.02 0.26 5 1 0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.09 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 7 1 0.00 0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.04 9 1 -0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.09 10 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.10 0.02 0.26 11 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 12 1 0.02 0.38 0.31 -0.03 -0.11 -0.10 -0.03 -0.27 -0.27 13 1 0.19 0.40 -0.24 -0.09 -0.11 0.06 -0.18 -0.27 0.20 14 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 15 1 -0.19 0.40 0.24 -0.09 0.11 0.06 -0.18 0.27 0.20 16 1 -0.02 0.38 -0.31 -0.03 0.11 -0.10 -0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1613.4675 1617.2932 3152.8179 Red. masses -- 2.4783 2.3653 1.0815 Frc consts -- 3.8012 3.6452 6.3340 IR Inten -- 1.3588 0.6240 3.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 3 6 -0.06 0.09 0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 4 1 0.07 0.07 -0.22 -0.16 -0.08 0.33 -0.01 0.20 -0.02 5 1 0.06 -0.36 -0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 6 6 0.06 0.16 -0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 7 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 8 6 -0.06 -0.09 0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 0.06 0.36 -0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 10 1 0.07 -0.07 -0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.21 -0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 13 1 -0.11 -0.22 0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 14 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.11 0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 16 1 0.04 0.21 -0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3162.2111 3163.1057 3170.3614 Red. masses -- 1.0535 1.0645 1.0617 Frc consts -- 6.2065 6.2752 6.2874 IR Inten -- 2.9475 23.1457 26.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 1 -0.05 -0.05 0.07 -0.19 -0.18 0.27 0.09 0.08 -0.12 3 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 4 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.50 -0.06 5 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 6 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 7 1 0.05 -0.05 -0.08 -0.19 0.18 0.27 -0.09 0.07 0.12 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 10 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 11 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 1 0.24 0.27 -0.41 0.04 0.04 -0.06 0.08 0.09 -0.14 13 1 -0.05 0.19 0.33 -0.01 0.03 0.05 -0.02 0.07 0.12 14 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 15 1 0.05 0.19 -0.33 -0.01 -0.03 0.05 0.02 0.07 -0.12 16 1 -0.24 0.27 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.14 37 38 39 A A A Frequencies -- 3174.4417 3177.4790 3239.0913 Red. masses -- 1.0665 1.0832 1.1144 Frc consts -- 6.3323 6.4432 6.8886 IR Inten -- 10.6104 7.6703 1.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.10 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 3 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 4 1 0.00 0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 5 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 6 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.10 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 10 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 11 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 13 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 14 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 15 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 16 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.6319 3247.1102 3263.4461 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9206 7.0076 IR Inten -- 8.2069 15.9225 22.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 0.01 3 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 0.01 -0.01 4 1 0.03 -0.43 0.04 0.02 -0.38 0.03 0.00 -0.05 0.00 5 1 -0.17 -0.19 0.49 -0.16 -0.18 0.47 -0.02 -0.02 0.06 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 0.01 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 -0.01 -0.01 9 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 -0.02 0.02 0.06 10 1 0.03 0.42 0.04 -0.02 -0.38 -0.03 0.00 0.05 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.01 -0.07 12 1 0.02 0.02 -0.02 0.07 0.08 -0.12 -0.19 -0.22 0.31 13 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 -0.06 0.28 0.48 14 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.02 0.01 -0.07 15 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 -0.06 -0.28 0.48 16 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 -0.19 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80464 522.00066 800.28504 X 0.99977 -0.00001 -0.02153 Y 0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16593 0.10823 Rotational constants (GHZ): 4.34036 3.45735 2.25512 1 imaginary frequencies ignored. Zero-point vibrational energy 369070.8 (Joules/Mol) 88.21004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.44 293.14 409.30 542.57 582.21 (Kelvin) 705.64 850.69 897.75 1002.52 1125.77 1172.83 1230.57 1309.71 1369.18 1397.80 1416.56 1427.96 1454.52 1462.97 1597.49 1603.70 1806.35 1813.61 1843.60 1909.16 2093.38 2147.30 2178.77 2255.95 2321.42 2326.92 4536.20 4549.71 4551.00 4561.44 4567.31 4571.68 4660.32 4668.30 4671.86 4695.37 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147933 Thermal correction to Gibbs Free Energy= 0.111005 Sum of electronic and zero-point Energies= -234.403325 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.873884D-51 -51.058546 -117.566647 Total V=0 0.397910D+14 13.599785 31.314663 Vib (Bot) 0.200405D-63 -63.698092 -146.670278 Vib (Bot) 1 0.149857D+01 0.175677 0.404510 Vib (Bot) 2 0.977233D+00 -0.010002 -0.023030 Vib (Bot) 3 0.674239D+00 -0.171186 -0.394171 Vib (Bot) 4 0.480423D+00 -0.318376 -0.733089 Vib (Bot) 5 0.438960D+00 -0.357575 -0.823347 Vib (Bot) 6 0.337944D+00 -0.471155 -1.084874 Vib (Bot) 7 0.254815D+00 -0.593775 -1.367219 Vib (V=0) 0.912513D+01 0.960239 2.211032 Vib (V=0) 1 0.207978D+01 0.318018 0.732262 Vib (V=0) 2 0.159772D+01 0.203500 0.468576 Vib (V=0) 3 0.133940D+01 0.126911 0.292224 Vib (V=0) 4 0.119340D+01 0.076787 0.176808 Vib (V=0) 5 0.116535D+01 0.066455 0.153018 Vib (V=0) 6 0.110350D+01 0.042770 0.098483 Vib (V=0) 7 0.106119D+01 0.025792 0.059388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149193D+06 5.173749 11.912997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004784 0.000002287 0.000009524 2 1 0.000000328 0.000000988 0.000000172 3 6 0.000023407 0.000005305 0.000004621 4 1 -0.000007064 -0.000007309 -0.000000953 5 1 -0.000008474 -0.000001802 -0.000010319 6 6 -0.000004428 -0.000001450 0.000008283 7 1 -0.000000093 -0.000000879 -0.000000158 8 6 0.000023162 -0.000003810 0.000004086 9 1 -0.000008438 0.000001156 -0.000009819 10 1 -0.000007911 0.000006651 -0.000001198 11 6 -0.000012545 0.000016795 -0.000004904 12 1 0.000009061 -0.000002290 0.000000681 13 1 0.000000303 -0.000001624 0.000002808 14 6 -0.000012128 -0.000018268 -0.000006411 15 1 -0.000001242 0.000000822 0.000002441 16 1 0.000010845 0.000003429 0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023407 RMS 0.000008116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013262 RMS 0.000002292 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01382 0.00070 0.00242 0.00507 0.00721 Eigenvalues --- 0.00745 0.00866 0.00969 0.00996 0.01156 Eigenvalues --- 0.01326 0.01346 0.01536 0.01688 0.01761 Eigenvalues --- 0.02213 0.02288 0.02713 0.02962 0.04132 Eigenvalues --- 0.04236 0.05254 0.05373 0.05658 0.07556 Eigenvalues --- 0.07778 0.09475 0.10619 0.25360 0.25815 Eigenvalues --- 0.28081 0.28216 0.28743 0.29347 0.30037 Eigenvalues --- 0.30160 0.32402 0.34985 0.35299 0.36680 Eigenvalues --- 0.37970 0.49623 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R10 R4 1 0.33903 0.33903 0.24780 0.24779 0.18327 R14 R9 R18 R19 R8 1 0.18327 0.17779 0.17777 0.17104 0.17103 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011128 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.61357 -0.00001 0.00000 0.00001 0.00001 2.61358 R3 2.65924 0.00000 0.00000 -0.00003 -0.00003 2.65920 R4 5.48102 0.00000 0.00000 -0.00004 -0.00004 5.48098 R5 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R6 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R7 4.29439 0.00001 0.00000 -0.00033 -0.00033 4.29406 R8 4.79959 0.00000 0.00000 0.00008 0.00008 4.79966 R9 4.78537 0.00000 0.00000 -0.00067 -0.00067 4.78469 R10 5.20354 0.00000 0.00000 -0.00049 -0.00049 5.20305 R11 4.58286 0.00000 0.00000 -0.00053 -0.00053 4.58232 R12 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R13 2.61357 -0.00001 0.00000 0.00002 0.00002 2.61359 R14 5.48100 0.00000 0.00000 -0.00003 -0.00003 5.48097 R15 2.04854 0.00000 0.00000 -0.00002 -0.00002 2.04852 R16 2.05473 0.00000 0.00000 -0.00002 -0.00002 2.05471 R17 4.29444 0.00000 0.00000 -0.00039 -0.00039 4.29405 R18 4.78528 0.00000 0.00000 -0.00060 -0.00060 4.78468 R19 4.79973 0.00000 0.00000 -0.00007 -0.00007 4.79966 R20 4.58286 0.00000 0.00000 -0.00054 -0.00054 4.58232 R21 5.20364 0.00000 0.00000 -0.00060 -0.00060 5.20304 R22 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R23 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R24 2.61909 -0.00001 0.00000 0.00002 0.00002 2.61911 R25 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R26 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A2 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A3 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A4 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A5 1.56715 0.00000 0.00000 -0.00001 -0.00001 1.56714 A6 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A7 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A8 1.64162 0.00000 0.00000 0.00015 0.00015 1.64176 A9 2.22269 0.00000 0.00000 0.00018 0.00018 2.22288 A10 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A11 1.54668 0.00000 0.00000 -0.00009 -0.00009 1.54658 A12 1.60474 0.00000 0.00000 -0.00014 -0.00014 1.60460 A13 1.90645 0.00000 0.00000 -0.00013 -0.00013 1.90632 A14 1.21323 0.00000 0.00000 -0.00015 -0.00015 1.21308 A15 0.73918 0.00000 0.00000 0.00004 0.00004 0.73921 A16 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A17 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A18 1.56712 0.00000 0.00000 0.00002 0.00002 1.56714 A19 2.07114 0.00000 0.00000 0.00000 0.00000 2.07115 A20 2.11790 0.00000 0.00000 0.00008 0.00008 2.11798 A21 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A22 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A23 2.22268 0.00000 0.00000 0.00020 0.00020 2.22288 A24 1.64154 0.00000 0.00000 0.00022 0.00022 1.64176 A25 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99816 A26 1.21325 0.00000 0.00000 -0.00017 -0.00017 1.21308 A27 1.90643 0.00000 0.00000 -0.00011 -0.00011 1.90632 A28 1.60472 0.00000 0.00000 -0.00012 -0.00012 1.60460 A29 1.54677 0.00000 0.00000 -0.00018 -0.00018 1.54659 A30 0.73917 0.00000 0.00000 0.00004 0.00004 0.73921 A31 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A32 0.77649 0.00000 0.00000 0.00005 0.00005 0.77654 A33 2.06378 0.00000 0.00000 -0.00016 -0.00016 2.06363 A34 1.45489 0.00000 0.00000 0.00023 0.00023 1.45512 A35 1.57448 0.00000 0.00000 -0.00002 -0.00002 1.57446 A36 1.90444 0.00000 0.00000 0.00001 0.00001 1.90445 A37 0.70991 0.00000 0.00000 0.00008 0.00008 0.71000 A38 1.30278 0.00000 0.00000 -0.00020 -0.00020 1.30258 A39 2.04114 0.00000 0.00000 0.00018 0.00018 2.04133 A40 1.72625 0.00000 0.00000 0.00003 0.00003 1.72628 A41 1.40604 0.00000 0.00000 -0.00012 -0.00012 1.40592 A42 1.35862 0.00000 0.00000 0.00007 0.00007 1.35870 A43 2.29510 0.00000 0.00000 0.00007 0.00007 2.29517 A44 2.00999 0.00000 0.00000 -0.00004 -0.00004 2.00995 A45 2.09414 0.00000 0.00000 0.00001 0.00001 2.09416 A46 2.09530 0.00000 0.00000 0.00000 0.00000 2.09531 A47 0.77650 0.00000 0.00000 0.00005 0.00005 0.77654 A48 0.81226 0.00000 0.00000 0.00002 0.00002 0.81229 A49 1.57444 0.00000 0.00000 0.00001 0.00001 1.57445 A50 1.45490 0.00000 0.00000 0.00022 0.00022 1.45512 A51 2.06384 0.00000 0.00000 -0.00021 -0.00021 2.06363 A52 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A53 0.70993 0.00000 0.00000 0.00007 0.00007 0.70999 A54 2.29511 0.00000 0.00000 0.00005 0.00005 2.29516 A55 1.35853 0.00000 0.00000 0.00017 0.00017 1.35869 A56 1.40614 0.00000 0.00000 -0.00022 -0.00022 1.40592 A57 1.72632 0.00000 0.00000 -0.00004 -0.00004 1.72628 A58 2.04108 0.00000 0.00000 0.00025 0.00025 2.04132 A59 1.30280 0.00000 0.00000 -0.00022 -0.00022 1.30258 A60 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A61 2.09413 0.00000 0.00000 0.00003 0.00003 2.09416 A62 2.00999 0.00000 0.00000 -0.00004 -0.00004 2.00995 D1 -0.11433 0.00000 0.00000 0.00009 0.00009 -0.11424 D2 -2.80285 0.00000 0.00000 0.00000 0.00000 -2.80285 D3 1.46954 0.00000 0.00000 0.00007 0.00007 1.46961 D4 1.96896 0.00000 0.00000 0.00012 0.00012 1.96908 D5 -3.01617 0.00000 0.00000 0.00013 0.00013 -3.01604 D6 0.57850 0.00000 0.00000 0.00004 0.00004 0.57854 D7 -1.43230 0.00000 0.00000 0.00011 0.00011 -1.43219 D8 -0.93288 0.00000 0.00000 0.00016 0.00016 -0.93272 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -2.90355 0.00000 0.00000 0.00002 0.00002 -2.90353 D11 -2.19781 0.00000 0.00000 -0.00013 -0.00013 -2.19794 D12 2.90360 0.00000 0.00000 -0.00007 -0.00007 2.90353 D13 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D14 0.70577 0.00000 0.00000 -0.00018 -0.00018 0.70559 D15 2.19787 0.00000 0.00000 0.00007 0.00007 2.19794 D16 -0.70571 0.00000 0.00000 0.00012 0.00012 -0.70559 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 -1.33618 0.00000 0.00000 0.00011 0.00011 -1.33607 D19 -2.35273 0.00000 0.00000 0.00005 0.00005 -2.35268 D20 2.14813 0.00000 0.00000 0.00012 0.00012 2.14825 D21 0.04940 0.00000 0.00000 0.00013 0.00013 0.04953 D22 -1.95860 0.00000 0.00000 0.00008 0.00008 -1.95852 D23 2.79880 0.00000 0.00000 0.00006 0.00006 2.79886 D24 1.78225 0.00000 0.00000 0.00000 0.00000 1.78225 D25 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D26 -2.09880 0.00000 0.00000 0.00008 0.00008 -2.09872 D27 2.17638 0.00000 0.00000 0.00003 0.00003 2.17641 D28 -0.57847 0.00000 0.00000 -0.00007 -0.00007 -0.57854 D29 3.01618 0.00000 0.00000 -0.00014 -0.00014 3.01604 D30 0.93294 0.00000 0.00000 -0.00021 -0.00021 0.93272 D31 1.43225 0.00000 0.00000 -0.00006 -0.00006 1.43219 D32 2.80287 0.00000 0.00000 -0.00003 -0.00003 2.80285 D33 0.11434 0.00000 0.00000 -0.00009 -0.00009 0.11424 D34 -1.96891 0.00000 0.00000 -0.00016 -0.00016 -1.96907 D35 -1.46959 0.00000 0.00000 -0.00002 -0.00002 -1.46961 D36 -1.78226 0.00000 0.00000 0.00001 0.00001 -1.78225 D37 -2.79879 0.00000 0.00000 -0.00007 -0.00007 -2.79886 D38 -2.17655 0.00000 0.00000 0.00013 0.00013 -2.17642 D39 2.09865 0.00000 0.00000 0.00006 0.00006 2.09871 D40 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D41 2.35273 0.00000 0.00000 -0.00005 -0.00005 2.35268 D42 1.33620 0.00000 0.00000 -0.00013 -0.00013 1.33607 D43 1.95845 0.00000 0.00000 0.00006 0.00006 1.95851 D44 -0.04954 0.00000 0.00000 0.00000 0.00000 -0.04954 D45 -2.14826 0.00000 0.00000 0.00001 0.00001 -2.14826 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -0.36196 0.00000 0.00000 -0.00003 -0.00003 -0.36199 D48 -0.31983 0.00000 0.00000 -0.00007 -0.00007 -0.31990 D49 -0.80138 0.00000 0.00000 -0.00007 -0.00007 -0.80144 D50 1.43896 0.00000 0.00000 0.00023 0.00023 1.43919 D51 -2.15139 0.00000 0.00000 0.00020 0.00020 -2.15119 D52 0.36208 0.00000 0.00000 -0.00008 -0.00008 0.36199 D53 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 0.04221 0.00000 0.00000 -0.00012 -0.00012 0.04209 D55 -0.43933 0.00000 0.00000 -0.00011 -0.00011 -0.43945 D56 1.80100 0.00000 0.00000 0.00018 0.00018 1.80118 D57 -1.78935 0.00000 0.00000 0.00016 0.00016 -1.78920 D58 0.80146 0.00000 0.00000 -0.00002 -0.00002 0.80145 D59 0.43947 0.00000 0.00000 -0.00002 -0.00002 0.43946 D60 0.48160 0.00000 0.00000 -0.00005 -0.00005 0.48154 D61 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D62 2.24039 0.00000 0.00000 0.00024 0.00024 2.24063 D63 -1.34996 0.00000 0.00000 0.00022 0.00022 -1.34974 D64 0.32003 0.00000 0.00000 -0.00012 -0.00012 0.31991 D65 -0.04196 0.00000 0.00000 -0.00012 -0.00012 -0.04208 D66 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00001 D67 -0.48138 0.00000 0.00000 -0.00015 -0.00015 -0.48153 D68 1.75896 0.00000 0.00000 0.00014 0.00014 1.75910 D69 -1.83140 0.00000 0.00000 0.00012 0.00012 -1.83128 D70 2.15143 0.00000 0.00000 -0.00023 -0.00023 2.15119 D71 1.78944 0.00000 0.00000 -0.00023 -0.00023 1.78920 D72 1.83156 0.00000 0.00000 -0.00027 -0.00027 1.83129 D73 1.35002 0.00000 0.00000 -0.00027 -0.00027 1.34975 D74 -2.69283 0.00000 0.00000 0.00003 0.00003 -2.69281 D75 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D76 -1.43890 0.00000 0.00000 -0.00029 -0.00029 -1.43918 D77 -1.80089 0.00000 0.00000 -0.00029 -0.00029 -1.80117 D78 -1.75877 0.00000 0.00000 -0.00032 -0.00032 -1.75909 D79 -2.24031 0.00000 0.00000 -0.00032 -0.00032 -2.24063 D80 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D81 2.69286 0.00000 0.00000 -0.00005 -0.00005 2.69281 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000535 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-8.073110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.383 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(1,14) 2.9004 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,5) 1.084 -DE/DX = 0.0 ! ! R7 R(3,14) 2.2725 -DE/DX = 0.0 ! ! R8 R(3,15) 2.5398 -DE/DX = 0.0 ! ! R9 R(3,16) 2.5323 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7536 -DE/DX = 0.0 ! ! R11 R(5,14) 2.4251 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R13 R(6,8) 1.383 -DE/DX = 0.0 ! ! R14 R(6,11) 2.9004 -DE/DX = 0.0 ! ! R15 R(8,9) 1.084 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R17 R(8,11) 2.2725 -DE/DX = 0.0 ! ! R18 R(8,12) 2.5323 -DE/DX = 0.0 ! ! R19 R(8,13) 2.5399 -DE/DX = 0.0 ! ! R20 R(9,11) 2.4251 -DE/DX = 0.0 ! ! R21 R(10,11) 2.7536 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R24 R(11,14) 1.386 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6679 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.9095 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.3465 -DE/DX = 0.0 ! ! A4 A(3,1,6) 122.0341 -DE/DX = 0.0 ! ! A5 A(6,1,14) 89.7909 -DE/DX = 0.0 ! ! A6 A(1,3,4) 120.0232 -DE/DX = 0.0 ! ! A7 A(1,3,5) 120.6613 -DE/DX = 0.0 ! ! A8 A(1,3,15) 94.0578 -DE/DX = 0.0 ! ! A9 A(1,3,16) 127.3509 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.4862 -DE/DX = 0.0 ! ! A11 A(4,3,15) 88.6182 -DE/DX = 0.0 ! ! A12 A(4,3,16) 91.9448 -DE/DX = 0.0 ! ! A13 A(5,3,15) 109.2316 -DE/DX = 0.0 ! ! A14 A(5,3,16) 69.5127 -DE/DX = 0.0 ! ! A15 A(15,3,16) 42.3517 -DE/DX = 0.0 ! ! A16 A(1,6,7) 117.9096 -DE/DX = 0.0 ! ! A17 A(1,6,8) 122.0341 -DE/DX = 0.0 ! ! A18 A(1,6,11) 89.7895 -DE/DX = 0.0 ! ! A19 A(7,6,8) 118.6678 -DE/DX = 0.0 ! ! A20 A(7,6,11) 121.3469 -DE/DX = 0.0 ! ! A21 A(6,8,9) 120.6613 -DE/DX = 0.0 ! ! A22 A(6,8,10) 120.0232 -DE/DX = 0.0 ! ! A23 A(6,8,12) 127.3503 -DE/DX = 0.0 ! ! A24 A(6,8,13) 94.0536 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.4865 -DE/DX = 0.0 ! ! A26 A(9,8,12) 69.5141 -DE/DX = 0.0 ! ! A27 A(9,8,13) 109.2304 -DE/DX = 0.0 ! ! A28 A(10,8,12) 91.9436 -DE/DX = 0.0 ! ! A29 A(10,8,13) 88.6232 -DE/DX = 0.0 ! ! A30 A(12,8,13) 42.3514 -DE/DX = 0.0 ! ! A31 A(6,11,9) 46.5393 -DE/DX = 0.0 ! ! A32 A(6,11,10) 44.4897 -DE/DX = 0.0 ! ! A33 A(6,11,12) 118.2461 -DE/DX = 0.0 ! ! A34 A(6,11,13) 83.3588 -DE/DX = 0.0 ! ! A35 A(6,11,14) 90.2109 -DE/DX = 0.0 ! ! A36 A(8,11,14) 109.1162 -DE/DX = 0.0 ! ! A37 A(9,11,10) 40.6751 -DE/DX = 0.0 ! ! A38 A(9,11,12) 74.6438 -DE/DX = 0.0 ! ! A39 A(9,11,13) 116.9489 -DE/DX = 0.0 ! ! A40 A(9,11,14) 98.907 -DE/DX = 0.0 ! ! A41 A(10,11,12) 80.5599 -DE/DX = 0.0 ! ! A42 A(10,11,13) 77.8435 -DE/DX = 0.0 ! ! A43 A(10,11,14) 131.4994 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.1638 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9856 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0521 -DE/DX = 0.0 ! ! A47 A(1,14,4) 44.4901 -DE/DX = 0.0 ! ! A48 A(1,14,5) 46.5393 -DE/DX = 0.0 ! ! A49 A(1,14,11) 90.2087 -DE/DX = 0.0 ! ! A50 A(1,14,15) 83.3596 -DE/DX = 0.0 ! ! A51 A(1,14,16) 118.2493 -DE/DX = 0.0 ! ! A52 A(3,14,11) 109.1167 -DE/DX = 0.0 ! ! A53 A(4,14,5) 40.6757 -DE/DX = 0.0 ! ! A54 A(4,14,11) 131.5003 -DE/DX = 0.0 ! ! A55 A(4,14,15) 77.8379 -DE/DX = 0.0 ! ! A56 A(4,14,16) 80.5661 -DE/DX = 0.0 ! ! A57 A(5,14,11) 98.9109 -DE/DX = 0.0 ! ! A58 A(5,14,15) 116.9452 -DE/DX = 0.0 ! ! A59 A(5,14,16) 74.6447 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0522 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9848 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.1638 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -6.5507 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -160.5914 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 84.1984 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) 112.8131 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -172.8139 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 33.1454 -DE/DX = 0.0 ! ! D7 D(6,1,3,15) -82.0648 -DE/DX = 0.0 ! ! D8 D(6,1,3,16) -53.4501 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 0.0015 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) -166.3613 -DE/DX = 0.0 ! ! D11 D(2,1,6,11) -125.925 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) 166.3641 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 0.0013 -DE/DX = 0.0 ! ! D14 D(3,1,6,11) 40.4376 -DE/DX = 0.0 ! ! D15 D(14,1,6,7) 125.9285 -DE/DX = 0.0 ! ! D16 D(14,1,6,8) -40.4343 -DE/DX = 0.0 ! ! D17 D(14,1,6,11) 0.002 -DE/DX = 0.0 ! ! D18 D(2,1,14,4) -76.5576 -DE/DX = 0.0 ! ! D19 D(2,1,14,5) -134.8014 -DE/DX = 0.0 ! ! D20 D(2,1,14,11) 123.0791 -DE/DX = 0.0 ! ! D21 D(2,1,14,15) 2.8306 -DE/DX = 0.0 ! ! D22 D(2,1,14,16) -112.2193 -DE/DX = 0.0 ! ! D23 D(6,1,14,4) 160.3592 -DE/DX = 0.0 ! ! D24 D(6,1,14,5) 102.1155 -DE/DX = 0.0 ! ! D25 D(6,1,14,11) -0.0041 -DE/DX = 0.0 ! ! D26 D(6,1,14,15) -120.2525 -DE/DX = 0.0 ! ! D27 D(6,1,14,16) 124.6976 -DE/DX = 0.0 ! ! D28 D(1,6,8,9) -33.1438 -DE/DX = 0.0 ! ! D29 D(1,6,8,10) 172.8145 -DE/DX = 0.0 ! ! D30 D(1,6,8,12) 53.4533 -DE/DX = 0.0 ! ! D31 D(1,6,8,13) 82.062 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 160.5928 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) 6.551 -DE/DX = 0.0 ! ! D34 D(7,6,8,12) -112.8102 -DE/DX = 0.0 ! ! D35 D(7,6,8,13) -84.2014 -DE/DX = 0.0 ! ! D36 D(1,6,11,9) -102.1161 -DE/DX = 0.0 ! ! D37 D(1,6,11,10) -160.359 -DE/DX = 0.0 ! ! D38 D(1,6,11,12) -124.707 -DE/DX = 0.0 ! ! D39 D(1,6,11,13) 120.244 -DE/DX = 0.0 ! ! D40 D(1,6,11,14) -0.0041 -DE/DX = 0.0 ! ! D41 D(7,6,11,9) 134.8015 -DE/DX = 0.0 ! ! D42 D(7,6,11,10) 76.5586 -DE/DX = 0.0 ! ! D43 D(7,6,11,12) 112.2106 -DE/DX = 0.0 ! ! D44 D(7,6,11,13) -2.8384 -DE/DX = 0.0 ! ! D45 D(7,6,11,14) -123.0865 -DE/DX = 0.0 ! ! D46 D(6,11,14,1) 0.002 -DE/DX = 0.0 ! ! D47 D(6,11,14,3) -20.7385 -DE/DX = 0.0 ! ! D48 D(6,11,14,4) -18.3251 -DE/DX = 0.0 ! ! D49 D(6,11,14,5) -45.9154 -DE/DX = 0.0 ! ! D50 D(6,11,14,15) 82.4463 -DE/DX = 0.0 ! ! D51 D(6,11,14,16) -123.2658 -DE/DX = 0.0 ! ! D52 D(8,11,14,1) 20.7454 -DE/DX = 0.0 ! ! D53 D(8,11,14,3) 0.0049 -DE/DX = 0.0 ! ! D54 D(8,11,14,4) 2.4183 -DE/DX = 0.0 ! ! D55 D(8,11,14,5) -25.172 -DE/DX = 0.0 ! ! D56 D(8,11,14,15) 103.1897 -DE/DX = 0.0 ! ! D57 D(8,11,14,16) -102.5223 -DE/DX = 0.0 ! ! D58 D(9,11,14,1) 45.9205 -DE/DX = 0.0 ! ! D59 D(9,11,14,3) 25.18 -DE/DX = 0.0 ! ! D60 D(9,11,14,4) 27.5934 -DE/DX = 0.0 ! ! D61 D(9,11,14,5) 0.0031 -DE/DX = 0.0 ! ! D62 D(9,11,14,15) 128.3648 -DE/DX = 0.0 ! ! D63 D(9,11,14,16) -77.3472 -DE/DX = 0.0 ! ! D64 D(10,11,14,1) 18.3365 -DE/DX = 0.0 ! ! D65 D(10,11,14,3) -2.404 -DE/DX = 0.0 ! ! D66 D(10,11,14,4) 0.0094 -DE/DX = 0.0 ! ! D67 D(10,11,14,5) -27.5809 -DE/DX = 0.0 ! ! D68 D(10,11,14,15) 100.7808 -DE/DX = 0.0 ! ! D69 D(10,11,14,16) -104.9312 -DE/DX = 0.0 ! ! D70 D(12,11,14,1) 123.2676 -DE/DX = 0.0 ! ! D71 D(12,11,14,3) 102.5271 -DE/DX = 0.0 ! ! D72 D(12,11,14,4) 104.9405 -DE/DX = 0.0 ! ! D73 D(12,11,14,5) 77.3502 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) -154.2881 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0001 -DE/DX = 0.0 ! ! D76 D(13,11,14,1) -82.4427 -DE/DX = 0.0 ! ! D77 D(13,11,14,3) -103.1832 -DE/DX = 0.0 ! ! D78 D(13,11,14,4) -100.7698 -DE/DX = 0.0 ! ! D79 D(13,11,14,5) -128.3601 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 0.0016 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) 154.2895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-103|Freq|RB3LYP|6-31G(d)|C6H10|RAM209|20-Mar-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||TS opt B3LYP (6-31G*)||0,1|C,1.3301473508,0.7160956775,-0.2523160704|H,1. 893649013,1.2315450381,-1.0287810471|C,0.4274897601,1.4409323543,0.504 4067141|H,0.3676260306,2.5208604586,0.392904892|H,0.0853086269,1.06858 43282,1.4632665596|C,1.3432398653,-0.691049895,-0.2530516493|H,1.91624 80238,-1.1951139765,-1.030033832|C,0.4542164565,-1.4333474111,0.502882 1322|H,0.1051328462,-1.0684230595,1.4621068753|H,0.4144652862,-2.51408 5343,0.390255881|C,-1.557105615,-0.7073705774,-0.2664587803|H,-2.07175 51584,-1.2555595776,0.5175353766|H,-1.4243703579,-1.2485547751,-1.1964 976246|C,-1.570009923,0.6785321285,-0.2656351207|H,-1.4474110892,1.223 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:48:18 2012.