Entering Link 1 = C:\G09W\l1.exe PID= 6112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_cyclooptdft.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=-5/1,2,3; 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=4,11=1,14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; --------- cyclo opt --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42861 -1.41209 0.49372 C -1.29453 -0.69628 -0.29043 C -1.29362 0.69779 -0.2904 C -0.42683 1.41226 0.49394 C 1.52999 0.68729 -0.23038 C 1.52933 -0.68874 -0.23024 H -1.83043 -1.20489 -1.07057 H -1.82891 1.20731 -1.07037 H -0.12395 -1.04384 1.45196 H -0.35812 -2.47802 0.38018 H -0.35495 2.47815 0.38082 H -0.12275 1.04337 1.45209 H 2.03845 1.21998 0.55114 H 1.42524 1.22207 -1.15218 H 2.03702 -1.22174 0.55151 H 1.42398 -1.22377 -1.15178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2093 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0708 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4736 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.485 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3941 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.8245 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R11 R(3,5) 2.8243 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.0745 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.2089 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(4,12) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.4734 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4852 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.376 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.6709 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3852 calculate D2E/DX2 analytically ! ! R21 R(5,13) 1.0738 calculate D2E/DX2 analytically ! ! R22 R(5,14) 1.0708 calculate D2E/DX2 analytically ! ! R23 R(6,9) 2.3852 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.6714 calculate D2E/DX2 analytically ! ! R25 R(6,15) 1.0738 calculate D2E/DX2 analytically ! ! R26 R(6,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.8181 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 119.9593 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 127.0958 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 93.0153 calculate D2E/DX2 analytically ! ! A5 A(9,1,10) 114.6535 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 70.6732 calculate D2E/DX2 analytically ! ! A7 A(9,1,16) 110.7563 calculate D2E/DX2 analytically ! ! A8 A(10,1,15) 90.7692 calculate D2E/DX2 analytically ! ! A9 A(10,1,16) 87.4954 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 42.8231 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 121.469 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 118.9125 calculate D2E/DX2 analytically ! ! A13 A(3,2,6) 89.8095 calculate D2E/DX2 analytically ! ! A14 A(3,2,7) 118.2747 calculate D2E/DX2 analytically ! ! A15 A(6,2,7) 121.0229 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 121.4613 calculate D2E/DX2 analytically ! ! A17 A(2,3,5) 89.8245 calculate D2E/DX2 analytically ! ! A18 A(2,3,8) 118.2853 calculate D2E/DX2 analytically ! ! A19 A(4,3,8) 118.9129 calculate D2E/DX2 analytically ! ! A20 A(5,3,8) 121.0148 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 119.9651 calculate D2E/DX2 analytically ! ! A22 A(3,4,12) 120.8163 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 127.1063 calculate D2E/DX2 analytically ! ! A24 A(3,4,14) 93.0028 calculate D2E/DX2 analytically ! ! A25 A(11,4,12) 114.6469 calculate D2E/DX2 analytically ! ! A26 A(11,4,13) 90.7379 calculate D2E/DX2 analytically ! ! A27 A(11,4,14) 87.4967 calculate D2E/DX2 analytically ! ! A28 A(12,4,13) 70.7001 calculate D2E/DX2 analytically ! ! A29 A(12,4,14) 110.7754 calculate D2E/DX2 analytically ! ! A30 A(13,4,14) 42.8256 calculate D2E/DX2 analytically ! ! A31 A(3,5,6) 90.1857 calculate D2E/DX2 analytically ! ! A32 A(3,5,11) 45.3159 calculate D2E/DX2 analytically ! ! A33 A(3,5,12) 47.287 calculate D2E/DX2 analytically ! ! A34 A(3,5,13) 119.145 calculate D2E/DX2 analytically ! ! A35 A(3,5,14) 83.2259 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 109.1316 calculate D2E/DX2 analytically ! ! A37 A(6,5,11) 132.0781 calculate D2E/DX2 analytically ! ! A38 A(6,5,12) 98.5622 calculate D2E/DX2 analytically ! ! A39 A(6,5,13) 119.7504 calculate D2E/DX2 analytically ! ! A40 A(6,5,14) 119.9635 calculate D2E/DX2 analytically ! ! A41 A(11,5,12) 41.3633 calculate D2E/DX2 analytically ! ! A42 A(11,5,13) 80.5029 calculate D2E/DX2 analytically ! ! A43 A(11,5,14) 78.059 calculate D2E/DX2 analytically ! ! A44 A(12,5,13) 74.9692 calculate D2E/DX2 analytically ! ! A45 A(12,5,14) 117.7021 calculate D2E/DX2 analytically ! ! A46 A(13,5,14) 115.1568 calculate D2E/DX2 analytically ! ! A47 A(1,6,5) 109.1398 calculate D2E/DX2 analytically ! ! A48 A(2,6,5) 90.1802 calculate D2E/DX2 analytically ! ! A49 A(2,6,9) 47.2853 calculate D2E/DX2 analytically ! ! A50 A(2,6,10) 45.3089 calculate D2E/DX2 analytically ! ! A51 A(2,6,15) 119.1364 calculate D2E/DX2 analytically ! ! A52 A(2,6,16) 83.2209 calculate D2E/DX2 analytically ! ! A53 A(5,6,9) 98.5853 calculate D2E/DX2 analytically ! ! A54 A(5,6,10) 132.0781 calculate D2E/DX2 analytically ! ! A55 A(5,6,15) 119.7512 calculate D2E/DX2 analytically ! ! A56 A(5,6,16) 119.9744 calculate D2E/DX2 analytically ! ! A57 A(9,6,10) 41.3587 calculate D2E/DX2 analytically ! ! A58 A(9,6,15) 74.9513 calculate D2E/DX2 analytically ! ! A59 A(9,6,16) 117.6697 calculate D2E/DX2 analytically ! ! A60 A(10,6,15) 80.516 calculate D2E/DX2 analytically ! ! A61 A(10,6,16) 78.0225 calculate D2E/DX2 analytically ! ! A62 A(15,6,16) 115.155 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.396 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.069 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -171.8512 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -5.3161 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -54.7675 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) 111.7676 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -83.0056 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) 83.5295 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0084 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) 40.93 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 166.6257 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -40.935 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) 0.0034 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 125.699 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -166.6264 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,5) -125.688 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,8) 0.0077 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) -0.0069 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,9) 101.546 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,10) 159.9691 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,15) 124.7349 calculate D2E/DX2 analytically ! ! D22 D(3,2,6,16) -120.1897 calculate D2E/DX2 analytically ! ! D23 D(7,2,6,5) 123.413 calculate D2E/DX2 analytically ! ! D24 D(7,2,6,9) -135.0341 calculate D2E/DX2 analytically ! ! D25 D(7,2,6,10) -76.611 calculate D2E/DX2 analytically ! ! D26 D(7,2,6,15) -111.8452 calculate D2E/DX2 analytically ! ! D27 D(7,2,6,16) 3.2302 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) 171.8682 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) -33.3873 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 54.818 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,14) 83.0281 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) 5.3157 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,12) 160.0602 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,13) -111.7346 calculate D2E/DX2 analytically ! ! D35 D(8,3,4,14) -83.5244 calculate D2E/DX2 analytically ! ! D36 D(2,3,5,6) -0.0069 calculate D2E/DX2 analytically ! ! D37 D(2,3,5,11) -159.9481 calculate D2E/DX2 analytically ! ! D38 D(2,3,5,12) -101.5226 calculate D2E/DX2 analytically ! ! D39 D(2,3,5,13) -124.7549 calculate D2E/DX2 analytically ! ! D40 D(2,3,5,14) 120.1637 calculate D2E/DX2 analytically ! ! D41 D(8,3,5,6) -123.4475 calculate D2E/DX2 analytically ! ! D42 D(8,3,5,11) 76.6113 calculate D2E/DX2 analytically ! ! D43 D(8,3,5,12) 135.0368 calculate D2E/DX2 analytically ! ! D44 D(8,3,5,13) 111.8045 calculate D2E/DX2 analytically ! ! D45 D(8,3,5,14) -3.2768 calculate D2E/DX2 analytically ! ! D46 D(3,5,6,1) -21.511 calculate D2E/DX2 analytically ! ! D47 D(3,5,6,2) 0.0034 calculate D2E/DX2 analytically ! ! D48 D(3,5,6,9) -46.7166 calculate D2E/DX2 analytically ! ! D49 D(3,5,6,10) -19.1418 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,15) -124.2332 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,16) 82.2764 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 0.0175 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,2) 21.5319 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,9) -25.1881 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,10) 2.3867 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,15) -102.7048 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,16) 103.8048 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -2.3302 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,2) 19.1842 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,9) -27.5358 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,10) 0.039 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,15) -105.0524 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,16) 101.4571 calculate D2E/DX2 analytically ! ! D64 D(12,5,6,1) 25.2151 calculate D2E/DX2 analytically ! ! D65 D(12,5,6,2) 46.7295 calculate D2E/DX2 analytically ! ! D66 D(12,5,6,9) 0.0095 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,10) 27.5843 calculate D2E/DX2 analytically ! ! D68 D(12,5,6,15) -77.5071 calculate D2E/DX2 analytically ! ! D69 D(12,5,6,16) 129.0025 calculate D2E/DX2 analytically ! ! D70 D(13,5,6,1) 102.7396 calculate D2E/DX2 analytically ! ! D71 D(13,5,6,2) 124.254 calculate D2E/DX2 analytically ! ! D72 D(13,5,6,9) 77.534 calculate D2E/DX2 analytically ! ! D73 D(13,5,6,10) 105.1089 calculate D2E/DX2 analytically ! ! D74 D(13,5,6,15) 0.0174 calculate D2E/DX2 analytically ! ! D75 D(13,5,6,16) -153.473 calculate D2E/DX2 analytically ! ! D76 D(14,5,6,1) -103.7937 calculate D2E/DX2 analytically ! ! D77 D(14,5,6,2) -82.2793 calculate D2E/DX2 analytically ! ! D78 D(14,5,6,9) -128.9993 calculate D2E/DX2 analytically ! ! D79 D(14,5,6,10) -101.4244 calculate D2E/DX2 analytically ! ! D80 D(14,5,6,15) 153.4841 calculate D2E/DX2 analytically ! ! D81 D(14,5,6,16) -0.0063 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 -0.428607 -1.412088 0.493716 2 6 0 -1.294531 -0.696281 -0.290429 3 6 0 -1.293619 0.697790 -0.290403 4 6 0 -0.426829 1.412257 0.493936 5 6 0 1.529992 0.687293 -0.230383 6 6 0 1.529334 -0.688740 -0.230237 7 1 0 -1.830434 -1.204894 -1.070566 8 1 0 -1.828908 1.207308 -1.070372 9 1 0 -0.123953 -1.043839 1.451959 10 1 0 -0.358122 -2.478024 0.380183 11 1 0 -0.354951 2.478146 0.380817 12 1 0 -0.122752 1.043374 1.452090 13 1 0 2.038447 1.219979 0.551137 14 1 0 1.425235 1.222067 -1.152179 15 1 0 2.037016 -1.221736 0.551510 16 1 0 1.423979 -1.223768 -1.151776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411363 1.394071 0.000000 4 C 2.824346 2.411238 1.370028 0.000000 5 C 2.961052 3.145761 2.824268 2.208927 0.000000 6 C 2.209270 2.824517 3.145656 2.960606 1.376033 7 H 2.110693 1.074473 2.125331 3.356673 3.946992 8 H 3.356851 2.125446 1.074474 2.110661 3.501172 9 H 1.070818 2.127667 2.727126 2.653667 2.926197 10 H 1.074280 2.121601 3.377963 3.892550 3.735906 11 H 3.892569 3.377924 2.121627 1.074282 2.670904 12 H 2.653549 2.726873 2.127590 1.070792 2.385178 13 H 3.607967 3.935610 3.476138 2.473424 1.073804 14 H 3.617247 3.437993 2.899947 2.485158 1.070825 15 H 2.473635 3.476229 3.935293 3.607183 2.124340 16 H 2.484992 2.900079 3.437977 3.616972 2.124231 6 7 8 9 10 6 C 0.000000 7 H 3.501515 0.000000 8 H 3.946975 2.412202 0.000000 9 H 2.385212 3.049778 3.786382 0.000000 10 H 2.671449 2.427599 4.224807 1.805665 0.000000 11 H 3.735383 4.224730 2.427659 3.688507 4.956171 12 H 2.925719 3.786117 3.049698 2.087213 3.688445 13 H 2.124370 4.845428 4.193553 3.257657 4.409988 14 H 2.124146 4.061549 3.255205 3.783629 4.383967 15 H 1.073757 4.193875 4.845217 2.347817 2.710037 16 H 1.070789 3.255481 4.061777 3.034453 2.663821 11 12 13 14 15 11 H 0.000000 12 H 1.805578 0.000000 13 H 2.709307 2.348124 0.000000 14 H 2.663996 3.034866 1.810337 0.000000 15 H 4.409055 3.256742 2.441715 3.041218 0.000000 16 H 4.383788 3.783177 3.041280 2.445835 1.810249 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 -0.428606 -1.412088 0.493716 2 6 0 -1.294530 -0.696282 -0.290429 3 6 0 -1.293619 0.697789 -0.290403 4 6 0 -0.426830 1.412257 0.493936 5 6 0 1.529992 0.687294 -0.230383 6 6 0 1.529334 -0.688739 -0.230237 7 1 0 -1.830433 -1.204895 -1.070566 8 1 0 -1.828909 1.207307 -1.070372 9 1 0 -0.123952 -1.043839 1.451959 10 1 0 -0.358120 -2.478024 0.380183 11 1 0 -0.354952 2.478146 0.380817 12 1 0 -0.122753 1.043374 1.452090 13 1 0 2.038446 1.219980 0.551137 14 1 0 1.425234 1.222068 -1.152179 15 1 0 2.037017 -1.221735 0.551510 16 1 0 1.423980 -1.223767 -1.151776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470064 3.6238904 2.3546855 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5644369105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541817544 A.U. after 13 cycles Convg = 0.3406D-08 -V/T = 2.0088 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=19463099. 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= 1.33D-01 1.78D-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= 2.85D-02 6.14D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.08D-04 2.55D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.25D-07 8.02D-05. 16 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.30D-10 1.55D-06. Inverted reduced A of dimension 196 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 -- -10.18073 -10.18071 -10.17631 -10.17567 -10.16897 Alpha occ. eigenvalues -- -10.16842 -0.80736 -0.74324 -0.71517 -0.61985 Alpha occ. eigenvalues -- -0.57899 -0.51662 -0.49070 -0.46345 -0.42390 Alpha occ. eigenvalues -- -0.40333 -0.40156 -0.36370 -0.35183 -0.33967 Alpha occ. eigenvalues -- -0.33770 -0.22351 -0.21710 Alpha virt. eigenvalues -- -0.00166 0.02411 0.09852 0.11367 0.13421 Alpha virt. eigenvalues -- 0.14703 0.14958 0.15640 0.17868 0.20861 Alpha virt. eigenvalues -- 0.21015 0.24407 0.25677 0.29870 0.32883 Alpha virt. eigenvalues -- 0.36941 0.43762 0.46848 0.50452 0.51886 Alpha virt. eigenvalues -- 0.55745 0.57417 0.58056 0.61526 0.63541 Alpha virt. eigenvalues -- 0.64402 0.66058 0.68461 0.68692 0.74351 Alpha virt. eigenvalues -- 0.75705 0.82607 0.86000 0.87129 0.87371 Alpha virt. eigenvalues -- 0.87826 0.89472 0.90260 0.94889 0.96976 Alpha virt. eigenvalues -- 0.97342 1.00163 1.01664 1.07239 1.08591 Alpha virt. eigenvalues -- 1.13589 1.17067 1.25146 1.29588 1.40127 Alpha virt. eigenvalues -- 1.41240 1.49522 1.54274 1.62276 1.62529 Alpha virt. eigenvalues -- 1.74245 1.77857 1.82396 1.94757 1.95041 Alpha virt. eigenvalues -- 1.97555 1.99792 2.01592 2.05913 2.07004 Alpha virt. eigenvalues -- 2.10668 2.15542 2.21654 2.22357 2.26463 Alpha virt. eigenvalues -- 2.29181 2.29619 2.45482 2.55659 2.59659 Alpha virt. eigenvalues -- 2.62023 2.63230 2.69911 2.71690 2.88801 Alpha virt. eigenvalues -- 3.08418 4.14084 4.25035 4.28592 4.30645 Alpha virt. eigenvalues -- 4.44029 4.54840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097504 0.562276 -0.043313 -0.033889 -0.017237 0.105669 2 C 0.562276 4.780087 0.563021 -0.043308 -0.026829 -0.017238 3 C -0.043313 0.563021 4.780091 0.562285 -0.017254 -0.026842 4 C -0.033889 -0.043308 0.562285 5.097464 0.105691 -0.017260 5 C -0.017237 -0.026829 -0.017254 0.105691 5.025747 0.567337 6 C 0.105669 -0.017238 -0.026842 -0.017260 0.567337 5.025740 7 H -0.062761 0.372360 -0.046974 0.007354 -0.000098 0.000708 8 H 0.007352 -0.046966 0.372369 -0.062768 0.000708 -0.000098 9 H 0.371847 -0.028866 -0.015174 0.006613 -0.007544 -0.015852 10 H 0.364084 -0.027386 0.006048 0.000484 0.001221 -0.006029 11 H 0.000484 0.006050 -0.027385 0.364079 -0.006037 0.001223 12 H 0.006613 -0.015181 -0.028869 0.371860 -0.015863 -0.007555 13 H 0.001053 0.000738 0.000332 -0.010183 0.378488 -0.038683 14 H 0.000816 0.000497 -0.003028 -0.009175 0.384774 -0.034895 15 H -0.010176 0.000332 0.000738 0.001053 -0.038691 0.378499 16 H -0.009169 -0.003028 0.000498 0.000817 -0.034887 0.384782 7 8 9 10 11 12 1 C -0.062761 0.007352 0.371847 0.364084 0.000484 0.006613 2 C 0.372360 -0.046966 -0.028866 -0.027386 0.006050 -0.015181 3 C -0.046974 0.372369 -0.015174 0.006048 -0.027385 -0.028869 4 C 0.007354 -0.062768 0.006613 0.000484 0.364079 0.371860 5 C -0.000098 0.000708 -0.007544 0.001221 -0.006037 -0.015863 6 C 0.000708 -0.000098 -0.015852 -0.006029 0.001223 -0.007555 7 H 0.620901 -0.008773 0.005891 -0.007862 -0.000177 -0.000023 8 H -0.008773 0.620882 -0.000024 -0.000177 -0.007861 0.005892 9 H 0.005891 -0.000024 0.565451 -0.043846 -0.000089 0.005677 10 H -0.007862 -0.000177 -0.043846 0.573262 -0.000010 -0.000089 11 H -0.000177 -0.007861 -0.000089 -0.000010 0.573279 -0.043855 12 H -0.000023 0.005892 0.005677 -0.000089 -0.043855 0.565467 13 H 0.000008 -0.000063 0.000592 -0.000035 0.000419 -0.003354 14 H -0.000010 0.000569 -0.000005 -0.000032 -0.001054 0.001276 15 H -0.000063 0.000008 -0.003354 0.000421 -0.000035 0.000594 16 H 0.000569 -0.000010 0.001274 -0.001054 -0.000032 -0.000005 13 14 15 16 1 C 0.001053 0.000816 -0.010176 -0.009169 2 C 0.000738 0.000497 0.000332 -0.003028 3 C 0.000332 -0.003028 0.000738 0.000498 4 C -0.010183 -0.009175 0.001053 0.000817 5 C 0.378488 0.384774 -0.038691 -0.034887 6 C -0.038683 -0.034895 0.378499 0.384782 7 H 0.000008 -0.000010 -0.000063 0.000569 8 H -0.000063 0.000569 0.000008 -0.000010 9 H 0.000592 -0.000005 -0.003354 0.001274 10 H -0.000035 -0.000032 0.000421 -0.001054 11 H 0.000419 -0.001054 -0.000035 -0.000032 12 H -0.003354 0.001276 0.000594 -0.000005 13 H 0.570760 -0.042906 -0.008888 0.005165 14 H -0.042906 0.553341 0.005167 -0.008613 15 H -0.008888 0.005167 0.570768 -0.042913 16 H 0.005165 -0.008613 -0.042913 0.553312 Mulliken atomic charges: 1 1 C -0.341153 2 C -0.076559 3 C -0.076543 4 C -0.341118 5 C -0.299525 6 C -0.299505 7 H 0.118949 8 H 0.118958 9 H 0.157409 10 H 0.141001 11 H 0.141003 12 H 0.157414 13 H 0.146556 14 H 0.153279 15 H 0.146541 16 H 0.153294 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042744 2 C 0.042391 3 C 0.042415 4 C -0.042702 5 C 0.000310 6 C 0.000330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.816389 2 C -0.484279 3 C -0.484297 4 C -0.816361 5 C -0.877955 6 C -0.877883 7 H 0.476724 8 H 0.476756 9 H 0.328232 10 H 0.515210 11 H 0.515170 12 H 0.328249 13 H 0.457802 14 H 0.400653 15 H 0.457719 16 H 0.400649 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027054 2 C -0.007556 3 C -0.007541 4 C 0.027058 5 C -0.019500 6 C -0.019515 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 595.0472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4287 Y= 0.0000 Z= 0.0092 Tot= 0.4288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6182 YY= -35.6363 ZZ= -36.6162 XY= 0.0029 XZ= 2.5138 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9946 YY= 1.9872 ZZ= 1.0074 XY= 0.0029 XZ= 2.5138 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3859 YYY= -0.0019 ZZZ= 0.1815 XYY= 1.0940 XXY= 0.0035 XXZ= -1.6261 XZZ= 1.0723 YZZ= -0.0004 YYZ= -1.2618 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.6335 YYYY= -305.5039 ZZZZ= -101.9433 XXXY= 0.0157 XXXZ= 15.7345 YYYX= 0.0125 YYYZ= -0.0021 ZZZX= 2.6925 ZZZY= -0.0028 XXYY= -117.6980 XXZZ= -79.6123 YYZZ= -70.3737 XXYZ= -0.0036 YYXZ= 4.0581 ZZXY= -0.0006 N-N= 2.275644369105D+02 E-N=-9.975111280130D+02 KE= 2.325065371221D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.333 0.007 131.370 10.249 -0.008 72.701 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 0.010786611 -0.003357723 -0.000893705 2 6 -0.008110844 0.006045331 -0.001481912 3 6 -0.008148944 -0.006049037 -0.001459599 4 6 0.010825796 0.003400804 -0.000888518 5 6 -0.004920835 0.008312176 0.003224269 6 6 -0.004933316 -0.008307924 0.003231091 7 1 -0.005173755 -0.004837438 -0.007569061 8 1 -0.005165505 0.004830487 -0.007572938 9 1 0.001763738 0.002541967 0.009260653 10 1 -0.000087641 -0.009515258 0.000142680 11 1 -0.000084862 0.009515825 0.000139130 12 1 0.001769335 -0.002558291 0.009277328 13 1 0.005447105 0.004622737 0.005794392 14 1 0.000285563 0.004965474 -0.008498877 15 1 0.005460674 -0.004643430 0.005820254 16 1 0.000286880 -0.004965700 -0.008525187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825796 RMS 0.005821009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018698437 RMS 0.003165550 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 --- -0.01536 0.00026 0.00290 0.00561 0.00753 Eigenvalues --- 0.00783 0.00932 0.01006 0.01031 0.01210 Eigenvalues --- 0.01379 0.01398 0.01615 0.01723 0.01784 Eigenvalues --- 0.02266 0.02578 0.02781 0.03091 0.04216 Eigenvalues --- 0.04223 0.05231 0.05382 0.05698 0.07596 Eigenvalues --- 0.07715 0.09519 0.10806 0.26978 0.27490 Eigenvalues --- 0.30066 0.30213 0.30858 0.31208 0.32088 Eigenvalues --- 0.32302 0.34819 0.37730 0.38368 0.39221 Eigenvalues --- 0.40689 0.53125 Eigenvectors required to have negative eigenvalues: R13 R2 R24 R19 R11 1 0.33705 0.33698 0.23472 0.23463 0.17406 R8 D1 D29 R16 R5 1 0.17402 -0.17148 0.17146 0.17106 0.17104 RFO step: Lambda0=1.384565514D-03 Lambda=-5.17222010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.01615291 RMS(Int)= 0.00009357 Iteration 2 RMS(Cart)= 0.00006347 RMS(Int)= 0.00005271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.01335 0.00000 0.01939 0.01925 2.60831 R2 4.17491 -0.00274 0.00000 0.08707 0.08719 4.26211 R3 2.02355 0.00659 0.00000 0.01980 0.01985 2.04340 R4 2.03009 0.00650 0.00000 0.01948 0.01938 2.04948 R5 4.67449 0.00046 0.00000 0.07269 0.07268 4.74718 R6 4.69595 0.00075 0.00000 0.06679 0.06675 4.76270 R7 2.63441 0.00834 0.00000 0.01986 0.01980 2.65422 R8 5.33756 0.00401 0.00000 0.09721 0.09725 5.43482 R9 2.03046 0.01037 0.00000 0.02212 0.02212 2.05258 R10 2.58898 0.01338 0.00000 0.01946 0.01932 2.60830 R11 5.33709 0.00401 0.00000 0.09727 0.09731 5.43441 R12 2.03046 0.01036 0.00000 0.02211 0.02211 2.05257 R13 4.17427 -0.00274 0.00000 0.08722 0.08734 4.26161 R14 2.03010 0.00649 0.00000 0.01947 0.01938 2.04948 R15 2.02350 0.00660 0.00000 0.01984 0.01989 2.04339 R16 4.67409 0.00044 0.00000 0.07264 0.07263 4.74672 R17 4.69627 0.00075 0.00000 0.06662 0.06658 4.76285 R18 2.60033 0.01870 0.00000 0.01517 0.01522 2.61555 R19 5.04728 0.00282 0.00000 0.10480 0.10492 5.15219 R20 4.50733 0.00105 0.00000 0.05168 0.05153 4.55886 R21 2.02919 0.00815 0.00000 0.01879 0.01880 2.04799 R22 2.02357 0.00801 0.00000 0.02009 0.02008 2.04364 R23 4.50740 0.00105 0.00000 0.05166 0.05152 4.55892 R24 5.04831 0.00281 0.00000 0.10449 0.10461 5.15292 R25 2.02911 0.00818 0.00000 0.01885 0.01886 2.04797 R26 2.02350 0.00803 0.00000 0.02014 0.02012 2.04362 A1 2.10867 -0.00146 0.00000 -0.00050 -0.00050 2.10818 A2 2.09368 0.00111 0.00000 0.00355 0.00348 2.09717 A3 2.21824 0.00076 0.00000 0.00058 0.00053 2.21877 A4 1.62342 -0.00123 0.00000 0.00793 0.00787 1.63129 A5 2.00108 0.00014 0.00000 -0.00115 -0.00111 1.99997 A6 1.23348 -0.00018 0.00000 -0.01697 -0.01693 1.21655 A7 1.93306 0.00233 0.00000 -0.02027 -0.02019 1.91288 A8 1.58422 -0.00041 0.00000 0.00864 0.00860 1.59282 A9 1.52708 -0.00026 0.00000 0.00860 0.00855 1.53563 A10 0.74740 0.00288 0.00000 -0.00393 -0.00389 0.74351 A11 2.12003 0.00070 0.00000 0.00715 0.00714 2.12718 A12 2.07542 -0.00008 0.00000 -0.00287 -0.00285 2.07256 A13 1.56747 0.00097 0.00000 -0.00033 -0.00032 1.56715 A14 2.06428 -0.00072 0.00000 -0.00506 -0.00508 2.05920 A15 2.11225 0.00053 0.00000 0.00030 0.00030 2.11255 A16 2.11990 0.00071 0.00000 0.00724 0.00723 2.12713 A17 1.56773 0.00097 0.00000 -0.00043 -0.00041 1.56732 A18 2.06447 -0.00073 0.00000 -0.00518 -0.00520 2.05926 A19 2.07542 -0.00008 0.00000 -0.00287 -0.00285 2.07257 A20 2.11211 0.00053 0.00000 0.00031 0.00031 2.11242 A21 2.09379 0.00111 0.00000 0.00348 0.00341 2.09720 A22 2.10864 -0.00147 0.00000 -0.00049 -0.00049 2.10816 A23 2.21842 0.00075 0.00000 0.00051 0.00046 2.21888 A24 1.62320 -0.00123 0.00000 0.00796 0.00789 1.63110 A25 2.00097 0.00015 0.00000 -0.00107 -0.00103 1.99993 A26 1.58367 -0.00040 0.00000 0.00882 0.00878 1.59245 A27 1.52711 -0.00026 0.00000 0.00861 0.00856 1.53566 A28 1.23395 -0.00018 0.00000 -0.01708 -0.01704 1.21691 A29 1.93340 0.00233 0.00000 -0.02036 -0.02027 1.91312 A30 0.74745 0.00287 0.00000 -0.00395 -0.00391 0.74354 A31 1.57404 -0.00097 0.00000 0.00040 0.00039 1.57442 A32 0.79091 0.00334 0.00000 -0.00829 -0.00819 0.78272 A33 0.82531 0.00305 0.00000 -0.00751 -0.00745 0.81786 A34 2.07947 0.00204 0.00000 -0.01471 -0.01463 2.06485 A35 1.45257 -0.00047 0.00000 -0.00469 -0.00471 1.44785 A36 1.90471 0.00108 0.00000 0.00001 -0.00002 1.90469 A37 2.30520 0.00212 0.00000 -0.00560 -0.00556 2.29964 A38 1.72023 0.00003 0.00000 0.00356 0.00356 1.72379 A39 2.09004 0.00027 0.00000 0.00513 0.00506 2.09510 A40 2.09376 0.00010 0.00000 0.00271 0.00266 2.09642 A41 0.72192 0.00218 0.00000 -0.00683 -0.00679 0.71513 A42 1.40504 -0.00111 0.00000 -0.00500 -0.00501 1.40003 A43 1.36239 -0.00081 0.00000 -0.00803 -0.00802 1.35436 A44 1.30846 -0.00089 0.00000 -0.00837 -0.00837 1.30009 A45 2.05429 0.00128 0.00000 -0.01378 -0.01376 2.04053 A46 2.00986 -0.00063 0.00000 0.00071 0.00061 2.01047 A47 1.90485 0.00108 0.00000 -0.00010 -0.00013 1.90472 A48 1.57394 -0.00097 0.00000 0.00036 0.00034 1.57428 A49 0.82528 0.00305 0.00000 -0.00753 -0.00747 0.81782 A50 0.79079 0.00334 0.00000 -0.00826 -0.00816 0.78263 A51 2.07932 0.00203 0.00000 -0.01463 -0.01454 2.06478 A52 1.45248 -0.00047 0.00000 -0.00463 -0.00466 1.44782 A53 1.72064 0.00003 0.00000 0.00343 0.00342 1.72406 A54 2.30520 0.00212 0.00000 -0.00567 -0.00562 2.29958 A55 2.09005 0.00027 0.00000 0.00513 0.00506 2.09512 A56 2.09395 0.00010 0.00000 0.00259 0.00255 2.09650 A57 0.72184 0.00217 0.00000 -0.00682 -0.00679 0.71506 A58 1.30815 -0.00089 0.00000 -0.00824 -0.00823 1.29991 A59 2.05372 0.00128 0.00000 -0.01361 -0.01358 2.04014 A60 1.40527 -0.00111 0.00000 -0.00501 -0.00502 1.40025 A61 1.36175 -0.00080 0.00000 -0.00781 -0.00781 1.35394 A62 2.00983 -0.00062 0.00000 0.00076 0.00065 2.01049 D1 0.58287 0.00056 0.00000 -0.01142 -0.01132 0.57155 D2 -2.79373 -0.00005 0.00000 -0.01597 -0.01592 -2.80965 D3 -2.99937 0.00006 0.00000 -0.00670 -0.00663 -3.00600 D4 -0.09278 -0.00055 0.00000 -0.01125 -0.01123 -0.10402 D5 -0.95587 0.00145 0.00000 0.01200 0.01202 -0.94386 D6 1.95071 0.00085 0.00000 0.00745 0.00742 1.95813 D7 -1.44872 -0.00091 0.00000 0.00794 0.00797 -1.44075 D8 1.45786 -0.00151 0.00000 0.00339 0.00337 1.46124 D9 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D10 0.71436 -0.00152 0.00000 -0.00244 -0.00250 0.71186 D11 2.90817 -0.00052 0.00000 -0.00433 -0.00437 2.90379 D12 -0.71445 0.00152 0.00000 0.00256 0.00262 -0.71183 D13 0.00006 0.00000 0.00000 0.00002 0.00002 0.00007 D14 2.19386 0.00100 0.00000 -0.00188 -0.00186 2.19200 D15 -2.90818 0.00052 0.00000 0.00435 0.00439 -2.90379 D16 -2.19367 -0.00100 0.00000 0.00181 0.00179 -2.19188 D17 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D18 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D19 1.77231 0.00039 0.00000 0.00574 0.00578 1.77809 D20 2.79199 0.00022 0.00000 0.00401 0.00403 2.79602 D21 2.17704 0.00046 0.00000 0.00071 0.00070 2.17773 D22 -2.09771 -0.00026 0.00000 -0.00290 -0.00287 -2.10058 D23 2.15396 0.00002 0.00000 -0.00639 -0.00640 2.14757 D24 -2.35679 0.00040 0.00000 -0.00062 -0.00058 -2.35737 D25 -1.33711 0.00023 0.00000 -0.00235 -0.00233 -1.33945 D26 -1.95207 0.00047 0.00000 -0.00564 -0.00567 -1.95773 D27 0.05638 -0.00024 0.00000 -0.00926 -0.00924 0.04714 D28 2.99967 -0.00006 0.00000 0.00654 0.00647 3.00613 D29 -0.58272 -0.00056 0.00000 0.01132 0.01122 -0.57150 D30 0.95675 -0.00146 0.00000 -0.01230 -0.01231 0.94444 D31 1.44911 0.00090 0.00000 -0.00813 -0.00816 1.44095 D32 0.09278 0.00054 0.00000 0.01129 0.01127 0.10404 D33 2.79358 0.00005 0.00000 0.01607 0.01602 2.80960 D34 -1.95014 -0.00085 0.00000 -0.00755 -0.00751 -1.95765 D35 -1.45778 0.00151 0.00000 -0.00338 -0.00336 -1.46114 D36 -0.00012 0.00000 0.00000 -0.00003 -0.00003 -0.00015 D37 -2.79162 -0.00022 0.00000 -0.00420 -0.00423 -2.79585 D38 -1.77190 -0.00039 0.00000 -0.00594 -0.00598 -1.77789 D39 -2.17738 -0.00046 0.00000 -0.00076 -0.00075 -2.17814 D40 2.09725 0.00026 0.00000 0.00295 0.00292 2.10017 D41 -2.15457 -0.00001 0.00000 0.00653 0.00654 -2.14802 D42 1.33712 -0.00023 0.00000 0.00236 0.00235 1.33947 D43 2.35684 -0.00040 0.00000 0.00063 0.00060 2.35743 D44 1.95136 -0.00047 0.00000 0.00580 0.00583 1.95718 D45 -0.05719 0.00025 0.00000 0.00951 0.00949 -0.04770 D46 -0.37544 -0.00158 0.00000 0.00816 0.00806 -0.36738 D47 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D48 -0.81536 -0.00291 0.00000 0.00810 0.00805 -0.80731 D49 -0.33409 -0.00160 0.00000 0.00848 0.00837 -0.32571 D50 -2.16828 -0.00191 0.00000 0.01555 0.01551 -2.15276 D51 1.43599 -0.00112 0.00000 -0.00533 -0.00537 1.43062 D52 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D53 0.37580 0.00158 0.00000 -0.00815 -0.00806 0.36774 D54 -0.43962 -0.00132 0.00000 -0.00007 -0.00002 -0.43964 D55 0.04166 -0.00002 0.00000 0.00031 0.00030 0.04196 D56 -1.79254 -0.00032 0.00000 0.00738 0.00744 -1.78510 D57 1.81174 0.00046 0.00000 -0.01350 -0.01345 1.79829 D58 -0.04067 0.00002 0.00000 -0.00043 -0.00042 -0.04109 D59 0.33483 0.00160 0.00000 -0.00857 -0.00847 0.32636 D60 -0.48059 -0.00130 0.00000 -0.00049 -0.00043 -0.48102 D61 0.00068 0.00000 0.00000 -0.00011 -0.00011 0.00057 D62 -1.83351 -0.00030 0.00000 0.00697 0.00703 -1.82648 D63 1.77076 0.00048 0.00000 -0.01391 -0.01386 1.75690 D64 0.44009 0.00133 0.00000 0.00008 0.00003 0.44012 D65 0.81558 0.00291 0.00000 -0.00806 -0.00801 0.80757 D66 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D67 0.48144 0.00131 0.00000 0.00040 0.00035 0.48178 D68 -1.35275 0.00101 0.00000 0.00748 0.00749 -1.34527 D69 2.25152 0.00179 0.00000 -0.01340 -0.01340 2.23812 D70 1.79314 0.00033 0.00000 -0.00745 -0.00751 1.78564 D71 2.16864 0.00191 0.00000 -0.01559 -0.01555 2.15309 D72 1.35322 -0.00100 0.00000 -0.00751 -0.00752 1.34571 D73 1.83450 0.00030 0.00000 -0.00713 -0.00719 1.82730 D74 0.00030 0.00000 0.00000 -0.00005 -0.00005 0.00025 D75 -2.67861 0.00079 0.00000 -0.02094 -0.02094 -2.69955 D76 -1.81154 -0.00046 0.00000 0.01355 0.01350 -1.79804 D77 -1.43604 0.00112 0.00000 0.00540 0.00545 -1.43059 D78 -2.25146 -0.00179 0.00000 0.01349 0.01349 -2.23797 D79 -1.77019 -0.00048 0.00000 0.01387 0.01381 -1.75638 D80 2.67880 -0.00078 0.00000 0.02094 0.02095 2.69975 D81 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 Item Value Threshold Converged? Maximum Force 0.018698 0.000450 NO RMS Force 0.003166 0.000300 NO Maximum Displacement 0.059371 0.001800 NO RMS Displacement 0.016143 0.001200 NO Predicted change in Energy=-1.901717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.442245 -1.431046 0.494725 2 6 0 -1.314706 -0.701508 -0.287385 3 6 0 -1.313825 0.703043 -0.287286 4 6 0 -0.440465 1.431320 0.494985 5 6 0 1.561408 0.691250 -0.233355 6 6 0 1.560752 -0.692838 -0.233235 7 1 0 -1.858462 -1.210765 -1.077806 8 1 0 -1.856965 1.213152 -1.077581 9 1 0 -0.119979 -1.060199 1.457986 10 1 0 -0.379183 -2.507818 0.381562 11 1 0 -0.376074 2.508044 0.382119 12 1 0 -0.118700 1.059856 1.458172 13 1 0 2.062761 1.233614 0.559741 14 1 0 1.448404 1.233845 -1.161986 15 1 0 2.061382 -1.235553 0.560063 16 1 0 1.447193 -1.235553 -1.161714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380257 0.000000 3 C 2.434241 1.404550 0.000000 4 C 2.862367 2.434205 1.380252 0.000000 5 C 3.008134 3.196048 2.875764 2.255145 0.000000 6 C 2.255410 2.875980 3.196029 3.007860 1.384089 7 H 2.127686 1.086177 2.141077 3.386001 4.003283 8 H 3.386054 2.141115 1.086176 2.127683 3.559547 9 H 1.081321 2.145309 2.753228 2.690307 2.958931 10 H 1.084538 2.141367 3.410358 3.941248 3.791841 11 H 3.941255 3.410350 2.141381 1.084537 2.726423 12 H 2.690261 2.753143 2.145289 1.081317 2.412446 13 H 3.657827 3.983666 3.521406 2.511856 1.083750 14 H 3.663453 3.485009 2.945634 2.520391 1.081450 15 H 2.512098 3.521553 3.983488 3.657278 2.142908 16 H 2.520314 2.945800 3.485111 3.663348 2.141838 6 7 8 9 10 6 C 0.000000 7 H 3.559856 0.000000 8 H 4.003312 2.423917 0.000000 9 H 2.412475 3.078187 3.822871 0.000000 10 H 2.726806 2.449565 4.261286 1.822492 0.000000 11 H 3.791517 4.261267 2.449594 3.735698 5.015864 12 H 2.958607 3.822783 3.078166 2.120056 3.735671 13 H 2.142906 4.902299 4.247999 3.291318 4.471370 14 H 2.141801 4.113218 3.306511 3.819256 4.441020 15 H 1.083739 4.248341 4.902190 2.365449 2.758057 16 H 1.081438 3.306812 4.113477 3.057712 2.708506 11 12 13 14 15 11 H 0.000000 12 H 1.822465 0.000000 13 H 2.757469 2.365617 0.000000 14 H 2.708608 3.057991 1.828053 0.000000 15 H 4.470724 3.290632 2.469167 3.072315 0.000000 16 H 4.440973 3.818995 3.072315 2.469399 1.828044 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 -0.442658 -1.431129 0.493399 2 6 0 -1.313281 -0.701817 -0.290967 3 6 0 -1.312722 0.702733 -0.290915 4 6 0 -0.441533 1.431238 0.493563 5 6 0 1.562367 0.691601 -0.229626 6 6 0 1.562027 -0.692488 -0.229460 7 1 0 -1.854896 -1.211226 -1.082759 8 1 0 -1.853954 1.212691 -1.082615 9 1 0 -0.122942 -1.060176 1.457468 10 1 0 -0.379060 -2.507891 0.380434 11 1 0 -0.377099 2.507973 0.380825 12 1 0 -0.122149 1.059880 1.457583 13 1 0 2.061564 1.234106 0.564732 14 1 0 1.451615 1.234138 -1.158562 15 1 0 2.060749 -1.235061 0.565136 16 1 0 1.450968 -1.235261 -1.158207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3600651 3.5082188 2.2844964 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.9130844920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543752820 A.U. after 12 cycles Convg = 0.7109D-08 -V/T = 2.0100 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 0.002647079 -0.000497548 -0.000646130 2 6 -0.002023460 0.001238195 -0.000079340 3 6 -0.002036930 -0.001237253 -0.000066439 4 6 0.002657537 0.000507628 -0.000648040 5 6 -0.001045642 0.001567551 0.000759352 6 6 -0.001052825 -0.001570554 0.000759357 7 1 -0.001022994 -0.000966722 -0.001395773 8 1 -0.001021127 0.000963778 -0.001397760 9 1 0.000001729 0.000352089 0.001932840 10 1 -0.000391316 -0.001943800 0.000176396 11 1 -0.000393257 0.001945601 0.000174931 12 1 0.000003539 -0.000354459 0.001935685 13 1 0.001404741 0.000770452 0.000982917 14 1 0.000429961 0.000839879 -0.001733619 15 1 0.001409519 -0.000775407 0.000986699 16 1 0.000433447 -0.000839429 -0.001741076 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657537 RMS 0.001236961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003471233 RMS 0.000611228 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 --- -0.01444 0.00026 0.00290 0.00561 0.00752 Eigenvalues --- 0.00783 0.00932 0.01006 0.01027 0.01210 Eigenvalues --- 0.01379 0.01398 0.01612 0.01706 0.01784 Eigenvalues --- 0.02259 0.02578 0.02781 0.03089 0.04216 Eigenvalues --- 0.04223 0.05231 0.05382 0.05697 0.07596 Eigenvalues --- 0.07714 0.09517 0.10805 0.26974 0.27471 Eigenvalues --- 0.30006 0.30211 0.30857 0.31205 0.32040 Eigenvalues --- 0.32300 0.34801 0.37728 0.38368 0.39169 Eigenvalues --- 0.40687 0.53057 Eigenvectors required to have negative eigenvalues: R13 R2 R24 R19 R11 1 0.33748 0.33744 0.23430 0.23419 0.17457 R8 D1 D29 R5 R16 1 0.17456 -0.17148 0.17147 0.16965 0.16962 RFO step: Lambda0=8.641055938D-05 Lambda=-3.48812894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00809960 RMS(Int)= 0.00003003 Iteration 2 RMS(Cart)= 0.00002422 RMS(Int)= 0.00001752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60831 0.00259 0.00000 0.00462 0.00459 2.61290 R2 4.26211 -0.00055 0.00000 0.03214 0.03214 4.29424 R3 2.04340 0.00125 0.00000 0.00499 0.00499 2.04839 R4 2.04948 0.00126 0.00000 0.00500 0.00499 2.05446 R5 4.74718 0.00019 0.00000 0.03544 0.03546 4.78264 R6 4.76270 0.00022 0.00000 0.03457 0.03458 4.79729 R7 2.65422 0.00153 0.00000 0.00519 0.00517 2.65938 R8 5.43482 0.00098 0.00000 0.04347 0.04346 5.47828 R9 2.05258 0.00198 0.00000 0.00540 0.00540 2.05798 R10 2.60830 0.00260 0.00000 0.00463 0.00460 2.61290 R11 5.43441 0.00098 0.00000 0.04388 0.04387 5.47828 R12 2.05257 0.00198 0.00000 0.00540 0.00540 2.05798 R13 4.26161 -0.00055 0.00000 0.03258 0.03259 4.29419 R14 2.04948 0.00126 0.00000 0.00500 0.00499 2.05446 R15 2.04339 0.00126 0.00000 0.00500 0.00500 2.04840 R16 4.74672 0.00018 0.00000 0.03591 0.03593 4.78265 R17 4.76285 0.00022 0.00000 0.03438 0.03440 4.79725 R18 2.61555 0.00347 0.00000 0.00301 0.00304 2.61858 R19 5.15219 0.00070 0.00000 0.04915 0.04917 5.20137 R20 4.55886 0.00031 0.00000 0.02244 0.02243 4.58129 R21 2.04799 0.00153 0.00000 0.00463 0.00462 2.05261 R22 2.04364 0.00153 0.00000 0.00501 0.00500 2.04864 R23 4.55892 0.00031 0.00000 0.02241 0.02239 4.58131 R24 5.15292 0.00070 0.00000 0.04855 0.04857 5.20149 R25 2.04797 0.00154 0.00000 0.00465 0.00464 2.05261 R26 2.04362 0.00153 0.00000 0.00503 0.00502 2.04864 A1 2.10818 -0.00031 0.00000 -0.00180 -0.00180 2.10637 A2 2.09717 0.00015 0.00000 -0.00179 -0.00187 2.09530 A3 2.21877 0.00023 0.00000 0.00312 0.00311 2.22188 A4 1.63129 -0.00012 0.00000 0.00899 0.00897 1.64027 A5 1.99997 0.00000 0.00000 -0.00148 -0.00148 1.99849 A6 1.21655 0.00004 0.00000 -0.00402 -0.00402 1.21253 A7 1.91288 0.00051 0.00000 -0.00692 -0.00690 1.90597 A8 1.59282 0.00003 0.00000 0.01077 0.01076 1.60358 A9 1.53563 0.00005 0.00000 0.00999 0.01001 1.54564 A10 0.74351 0.00053 0.00000 -0.00396 -0.00394 0.73957 A11 2.12718 0.00010 0.00000 0.00276 0.00275 2.12993 A12 2.07256 0.00000 0.00000 -0.00138 -0.00137 2.07119 A13 1.56715 0.00018 0.00000 -0.00010 -0.00010 1.56706 A14 2.05920 -0.00013 0.00000 -0.00137 -0.00138 2.05782 A15 2.11255 0.00013 0.00000 0.00451 0.00451 2.11706 A16 2.12713 0.00010 0.00000 0.00281 0.00281 2.12994 A17 1.56732 0.00018 0.00000 -0.00024 -0.00023 1.56709 A18 2.05926 -0.00013 0.00000 -0.00143 -0.00144 2.05782 A19 2.07257 0.00000 0.00000 -0.00139 -0.00139 2.07118 A20 2.11242 0.00013 0.00000 0.00463 0.00464 2.11705 A21 2.09720 0.00015 0.00000 -0.00183 -0.00191 2.09529 A22 2.10816 -0.00031 0.00000 -0.00177 -0.00177 2.10639 A23 2.21888 0.00023 0.00000 0.00303 0.00301 2.22190 A24 1.63110 -0.00012 0.00000 0.00925 0.00923 1.64033 A25 1.99993 0.00000 0.00000 -0.00145 -0.00145 1.99848 A26 1.59245 0.00003 0.00000 0.01114 0.01113 1.60358 A27 1.53566 0.00005 0.00000 0.00988 0.00989 1.54556 A28 1.21691 0.00004 0.00000 -0.00441 -0.00441 1.21250 A29 1.91312 0.00051 0.00000 -0.00716 -0.00714 1.90598 A30 0.74354 0.00052 0.00000 -0.00399 -0.00397 0.73957 A31 1.57442 -0.00018 0.00000 0.00008 0.00008 1.57450 A32 0.78272 0.00059 0.00000 -0.00592 -0.00589 0.77683 A33 0.81786 0.00054 0.00000 -0.00525 -0.00523 0.81264 A34 2.06485 0.00043 0.00000 -0.00207 -0.00205 2.06279 A35 1.44785 -0.00001 0.00000 0.00570 0.00569 1.45354 A36 1.90469 0.00020 0.00000 -0.00021 -0.00021 1.90447 A37 2.29964 0.00037 0.00000 -0.00426 -0.00426 2.29538 A38 1.72379 0.00001 0.00000 0.00238 0.00237 1.72617 A39 2.09510 0.00001 0.00000 -0.00062 -0.00062 2.09448 A40 2.09642 -0.00001 0.00000 -0.00066 -0.00066 2.09576 A41 0.71513 0.00038 0.00000 -0.00491 -0.00490 0.71023 A42 1.40003 -0.00012 0.00000 0.00477 0.00475 1.40478 A43 1.35436 -0.00008 0.00000 0.00298 0.00300 1.35736 A44 1.30009 -0.00010 0.00000 0.00145 0.00146 1.30155 A45 2.04053 0.00029 0.00000 -0.00045 -0.00045 2.04009 A46 2.01047 -0.00011 0.00000 -0.00026 -0.00026 2.01021 A47 1.90472 0.00020 0.00000 -0.00024 -0.00025 1.90447 A48 1.57428 -0.00018 0.00000 0.00026 0.00025 1.57454 A49 0.81782 0.00054 0.00000 -0.00521 -0.00519 0.81263 A50 0.78263 0.00059 0.00000 -0.00583 -0.00581 0.77682 A51 2.06478 0.00043 0.00000 -0.00202 -0.00201 2.06277 A52 1.44782 -0.00001 0.00000 0.00568 0.00567 1.45349 A53 1.72406 0.00001 0.00000 0.00207 0.00206 1.72612 A54 2.29958 0.00037 0.00000 -0.00421 -0.00421 2.29537 A55 2.09512 0.00001 0.00000 -0.00063 -0.00063 2.09449 A56 2.09650 -0.00001 0.00000 -0.00073 -0.00073 2.09577 A57 0.71506 0.00038 0.00000 -0.00485 -0.00484 0.71022 A58 1.29991 -0.00010 0.00000 0.00164 0.00165 1.30156 A59 2.04014 0.00029 0.00000 -0.00005 -0.00005 2.04009 A60 1.40025 -0.00012 0.00000 0.00448 0.00446 1.40472 A61 1.35394 -0.00008 0.00000 0.00345 0.00346 1.35740 A62 2.01049 -0.00010 0.00000 -0.00027 -0.00028 2.01021 D1 0.57155 0.00033 0.00000 0.00469 0.00471 0.57625 D2 -2.80965 0.00016 0.00000 0.00451 0.00451 -2.80515 D3 -3.00600 -0.00010 0.00000 -0.00915 -0.00911 -3.01512 D4 -0.10402 -0.00027 0.00000 -0.00933 -0.00931 -0.11333 D5 -0.94386 0.00037 0.00000 0.00978 0.00982 -0.93404 D6 1.95813 0.00020 0.00000 0.00961 0.00962 1.96775 D7 -1.44075 -0.00010 0.00000 0.00754 0.00756 -1.43319 D8 1.46124 -0.00027 0.00000 0.00736 0.00736 1.46860 D9 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00002 D10 0.71186 -0.00038 0.00000 -0.00507 -0.00510 0.70676 D11 2.90379 -0.00015 0.00000 -0.00024 -0.00026 2.90353 D12 -0.71183 0.00038 0.00000 0.00499 0.00502 -0.70681 D13 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D14 2.19200 0.00023 0.00000 0.00473 0.00474 2.19674 D15 -2.90379 0.00015 0.00000 0.00020 0.00023 -2.90356 D16 -2.19188 -0.00023 0.00000 -0.00489 -0.00490 -2.19678 D17 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D18 -0.00015 0.00000 0.00000 0.00020 0.00020 0.00005 D19 1.77809 0.00009 0.00000 0.00383 0.00383 1.78192 D20 2.79602 0.00005 0.00000 0.00251 0.00251 2.79853 D21 2.17773 0.00006 0.00000 -0.00114 -0.00114 2.17660 D22 -2.10058 -0.00002 0.00000 0.00137 0.00135 -2.09922 D23 2.14757 0.00002 0.00000 0.00019 0.00019 2.14776 D24 -2.35737 0.00011 0.00000 0.00381 0.00382 -2.35356 D25 -1.33945 0.00007 0.00000 0.00249 0.00250 -1.33695 D26 -1.95773 0.00008 0.00000 -0.00116 -0.00115 -1.95888 D27 0.04714 0.00000 0.00000 0.00135 0.00134 0.04848 D28 3.00613 0.00010 0.00000 0.00901 0.00896 3.01510 D29 -0.57150 -0.00033 0.00000 -0.00474 -0.00476 -0.57626 D30 0.94444 -0.00037 0.00000 -0.01040 -0.01043 0.93401 D31 1.44095 0.00010 0.00000 -0.00770 -0.00772 1.43324 D32 0.10404 0.00027 0.00000 0.00927 0.00925 0.11330 D33 2.80960 -0.00016 0.00000 -0.00448 -0.00447 2.80512 D34 -1.95765 -0.00020 0.00000 -0.01013 -0.01014 -1.96779 D35 -1.46114 0.00027 0.00000 -0.00744 -0.00743 -1.46857 D36 -0.00015 0.00000 0.00000 0.00020 0.00020 0.00005 D37 -2.79585 -0.00005 0.00000 -0.00269 -0.00269 -2.79854 D38 -1.77789 -0.00009 0.00000 -0.00403 -0.00404 -1.78192 D39 -2.17814 -0.00006 0.00000 0.00167 0.00166 -2.17647 D40 2.10017 0.00002 0.00000 -0.00086 -0.00085 2.09932 D41 -2.14802 -0.00002 0.00000 0.00034 0.00034 -2.14768 D42 1.33947 -0.00007 0.00000 -0.00255 -0.00256 1.33691 D43 2.35743 -0.00011 0.00000 -0.00389 -0.00390 2.35353 D44 1.95718 -0.00008 0.00000 0.00181 0.00180 1.95898 D45 -0.04770 0.00000 0.00000 -0.00072 -0.00071 -0.04841 D46 -0.36738 -0.00027 0.00000 0.00496 0.00494 -0.36244 D47 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D48 -0.80731 -0.00051 0.00000 0.00546 0.00545 -0.80186 D49 -0.32571 -0.00027 0.00000 0.00532 0.00527 -0.32044 D50 -2.15276 -0.00041 0.00000 0.00243 0.00241 -2.15035 D51 1.43062 -0.00012 0.00000 0.00669 0.00667 1.43729 D52 0.00029 0.00000 0.00000 -0.00035 -0.00035 -0.00006 D53 0.36774 0.00027 0.00000 -0.00541 -0.00539 0.36235 D54 -0.43964 -0.00025 0.00000 0.00015 0.00015 -0.43948 D55 0.04196 0.00000 0.00000 0.00001 -0.00002 0.04194 D56 -1.78510 -0.00014 0.00000 -0.00288 -0.00288 -1.78798 D57 1.79829 0.00015 0.00000 0.00139 0.00138 1.79967 D58 -0.04109 0.00000 0.00000 -0.00106 -0.00103 -0.04212 D59 0.32636 0.00027 0.00000 -0.00611 -0.00607 0.32029 D60 -0.48102 -0.00024 0.00000 -0.00055 -0.00053 -0.48155 D61 0.00057 0.00000 0.00000 -0.00070 -0.00070 -0.00012 D62 -1.82648 -0.00014 0.00000 -0.00359 -0.00356 -1.83004 D63 1.75690 0.00015 0.00000 0.00068 0.00070 1.75761 D64 0.44012 0.00025 0.00000 -0.00073 -0.00073 0.43939 D65 0.80757 0.00051 0.00000 -0.00578 -0.00577 0.80180 D66 0.00019 0.00000 0.00000 -0.00022 -0.00022 -0.00003 D67 0.48178 0.00024 0.00000 -0.00037 -0.00039 0.48139 D68 -1.34527 0.00011 0.00000 -0.00326 -0.00326 -1.34852 D69 2.23812 0.00040 0.00000 0.00101 0.00100 2.23912 D70 1.78564 0.00014 0.00000 0.00226 0.00226 1.78790 D71 2.15309 0.00041 0.00000 -0.00280 -0.00278 2.15031 D72 1.34571 -0.00010 0.00000 0.00277 0.00276 1.34847 D73 1.82730 0.00014 0.00000 0.00262 0.00259 1.82989 D74 0.00025 0.00000 0.00000 -0.00027 -0.00027 -0.00002 D75 -2.69955 0.00029 0.00000 0.00400 0.00399 -2.69556 D76 -1.79804 -0.00015 0.00000 -0.00175 -0.00175 -1.79979 D77 -1.43059 0.00012 0.00000 -0.00681 -0.00678 -1.43738 D78 -2.23797 -0.00040 0.00000 -0.00125 -0.00124 -2.23921 D79 -1.75638 -0.00015 0.00000 -0.00139 -0.00141 -1.75779 D80 2.69975 -0.00029 0.00000 -0.00428 -0.00427 2.69548 D81 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.003471 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.035551 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-1.333551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446750 -1.436883 0.491875 2 6 0 -1.324074 -0.702892 -0.284904 3 6 0 -1.323264 0.704392 -0.284840 4 6 0 -0.445117 1.437314 0.492020 5 6 0 1.575235 0.691975 -0.233514 6 6 0 1.574439 -0.693720 -0.233646 7 1 0 -1.874339 -1.212206 -1.074716 8 1 0 -1.872933 1.214414 -1.074611 9 1 0 -0.121501 -1.067944 1.457830 10 1 0 -0.393910 -2.517061 0.380628 11 1 0 -0.391029 2.517437 0.380849 12 1 0 -0.120309 1.067941 1.457960 13 1 0 2.076652 1.234789 0.562572 14 1 0 1.467216 1.235459 -1.165297 15 1 0 2.075245 -1.237269 0.562322 16 1 0 1.465737 -1.236903 -1.165523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382688 0.000000 3 C 2.440619 1.407284 0.000000 4 C 2.874198 2.440627 1.382689 0.000000 5 C 3.024343 3.217808 2.898979 2.272389 0.000000 6 C 2.272417 2.898981 3.217766 3.024318 1.385695 7 H 2.131360 1.089034 2.144979 3.393714 4.029031 8 H 3.393707 2.144980 1.089034 2.131355 3.587512 9 H 1.083962 2.148621 2.760853 2.704411 2.972688 10 H 1.087176 2.144610 3.418232 3.956275 3.814789 11 H 3.956272 3.418233 2.144606 1.087175 2.752444 12 H 2.704446 2.760883 2.148632 1.083964 2.424315 13 H 3.675648 4.004717 3.543847 2.530871 1.086194 14 H 3.681155 3.510498 2.973889 2.538595 1.084095 15 H 2.530863 3.543829 4.004696 3.675672 2.146008 16 H 2.538615 2.973837 3.510378 3.681066 2.145042 6 7 8 9 10 6 C 0.000000 7 H 3.587519 0.000000 8 H 4.028966 2.426620 0.000000 9 H 2.424324 3.083350 3.832744 0.000000 10 H 2.752508 2.452008 4.269559 1.826064 0.000000 11 H 3.814735 4.269557 2.451993 3.753331 5.034499 12 H 2.972734 3.832772 3.083352 2.135885 3.753363 13 H 2.146002 4.927354 4.275511 3.306953 4.495904 14 H 2.145041 4.143098 3.341446 3.835425 4.464872 15 H 1.086194 4.275481 4.927312 2.378297 2.787042 16 H 1.084094 3.341401 4.142938 3.070807 2.736361 11 12 13 14 15 11 H 0.000000 12 H 1.826061 0.000000 13 H 2.787052 2.378275 0.000000 14 H 2.736259 3.070795 1.832197 0.000000 15 H 4.495916 3.307056 2.472058 3.077134 0.000000 16 H 4.464742 3.835429 3.077140 2.472363 1.832198 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 -0.447371 -1.437075 0.490129 2 6 0 -1.322027 -0.703567 -0.290109 3 6 0 -1.321922 0.703717 -0.290123 4 6 0 -0.447180 1.437123 0.490113 5 6 0 1.576360 0.692758 -0.227493 6 6 0 1.576259 -0.692938 -0.227548 7 1 0 -1.868952 -1.213202 -1.082031 8 1 0 -1.868763 1.213418 -1.082061 9 1 0 -0.126076 -1.067918 1.457324 10 1 0 -0.393555 -2.517232 0.379152 11 1 0 -0.393201 2.517267 0.379091 12 1 0 -0.125956 1.067967 1.457334 13 1 0 2.074395 1.235868 0.570511 14 1 0 1.471703 1.236135 -1.159722 15 1 0 2.074230 -1.236191 0.570399 16 1 0 1.471465 -1.236228 -1.159810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401977 3.4600885 2.2566242 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 224.0179826432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543895574 A.U. after 11 cycles Convg = 0.6950D-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 0.000047394 -0.000025133 0.000020227 2 6 -0.000154615 0.000029860 -0.000019254 3 6 -0.000156879 -0.000028330 -0.000018189 4 6 0.000049368 0.000026051 0.000019971 5 6 0.000077728 -0.000034649 0.000000597 6 6 0.000077458 0.000033351 0.000002305 7 1 -0.000026802 -0.000023171 -0.000021339 8 1 -0.000026869 0.000022757 -0.000021562 9 1 -0.000035961 -0.000010685 0.000048835 10 1 -0.000040653 -0.000085489 0.000017896 11 1 -0.000041706 0.000085955 0.000018599 12 1 -0.000036933 0.000009882 0.000047454 13 1 0.000080166 0.000016738 0.000011784 14 1 0.000053572 0.000008408 -0.000058983 15 1 0.000079707 -0.000016631 0.000011726 16 1 0.000055026 -0.000008915 -0.000060067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156879 RMS 0.000051740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100981 RMS 0.000021260 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01444 0.00026 0.00290 0.00561 0.00749 Eigenvalues --- 0.00783 0.00932 0.01006 0.01010 0.01210 Eigenvalues --- 0.01374 0.01398 0.01601 0.01690 0.01783 Eigenvalues --- 0.02245 0.02578 0.02781 0.03084 0.04216 Eigenvalues --- 0.04223 0.05231 0.05382 0.05696 0.07595 Eigenvalues --- 0.07714 0.09515 0.10803 0.26972 0.27465 Eigenvalues --- 0.29969 0.30209 0.30854 0.31203 0.32029 Eigenvalues --- 0.32299 0.34791 0.37723 0.38367 0.39143 Eigenvalues --- 0.40684 0.53037 Eigenvectors required to have negative eigenvalues: R13 R2 R24 R19 R8 1 0.33834 0.33834 0.23575 0.23568 0.17817 R11 R5 R16 D1 D29 1 0.17813 0.17151 0.17140 -0.16910 0.16908 RFO step: Lambda0=8.938353984D-08 Lambda=-2.09620392D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077943 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61290 0.00010 0.00000 0.00063 0.00063 2.61354 R2 4.29424 0.00002 0.00000 0.00009 0.00009 4.29434 R3 2.04839 0.00002 0.00000 0.00014 0.00014 2.04853 R4 2.05446 0.00004 0.00000 0.00025 0.00025 2.05472 R5 4.78264 0.00003 0.00000 0.00231 0.00231 4.78495 R6 4.79729 0.00004 0.00000 0.00240 0.00240 4.79969 R7 2.65938 0.00005 0.00000 -0.00013 -0.00013 2.65925 R8 5.47828 0.00009 0.00000 0.00286 0.00286 5.48114 R9 2.05798 0.00004 0.00000 0.00012 0.00012 2.05810 R10 2.61290 0.00010 0.00000 0.00063 0.00063 2.61354 R11 5.47828 0.00009 0.00000 0.00274 0.00274 5.48102 R12 2.05798 0.00004 0.00000 0.00012 0.00012 2.05810 R13 4.29419 0.00002 0.00000 0.00004 0.00004 4.29423 R14 2.05446 0.00004 0.00000 0.00025 0.00025 2.05471 R15 2.04840 0.00002 0.00000 0.00013 0.00013 2.04853 R16 4.78265 0.00003 0.00000 0.00212 0.00212 4.78477 R17 4.79725 0.00004 0.00000 0.00248 0.00248 4.79973 R18 2.61858 0.00005 0.00000 0.00049 0.00049 2.61907 R19 5.20137 0.00006 0.00000 0.00200 0.00200 5.20336 R20 4.58129 0.00003 0.00000 0.00109 0.00109 4.58238 R21 2.05261 0.00004 0.00000 0.00017 0.00017 2.05278 R22 2.04864 0.00003 0.00000 0.00018 0.00019 2.04883 R23 4.58131 0.00003 0.00000 0.00108 0.00108 4.58239 R24 5.20149 0.00006 0.00000 0.00198 0.00198 5.20347 R25 2.05261 0.00004 0.00000 0.00017 0.00017 2.05278 R26 2.04864 0.00003 0.00000 0.00019 0.00019 2.04883 A1 2.10637 -0.00001 0.00000 -0.00043 -0.00043 2.10594 A2 2.09530 0.00000 0.00000 -0.00046 -0.00046 2.09484 A3 2.22188 0.00001 0.00000 0.00093 0.00093 2.22282 A4 1.64027 0.00001 0.00000 0.00152 0.00152 1.64178 A5 1.99849 0.00000 0.00000 -0.00032 -0.00032 1.99817 A6 1.21253 0.00000 0.00000 0.00043 0.00043 1.21295 A7 1.90597 0.00001 0.00000 0.00024 0.00024 1.90621 A8 1.60358 0.00000 0.00000 0.00116 0.00116 1.60475 A9 1.54564 0.00001 0.00000 0.00101 0.00101 1.54665 A10 0.73957 0.00001 0.00000 -0.00037 -0.00037 0.73920 A11 2.12993 0.00000 0.00000 -0.00003 -0.00003 2.12990 A12 2.07119 0.00000 0.00000 -0.00004 -0.00004 2.07115 A13 1.56706 0.00000 0.00000 0.00007 0.00007 1.56712 A14 2.05782 0.00000 0.00000 0.00009 0.00008 2.05791 A15 2.11706 0.00001 0.00000 0.00098 0.00098 2.11804 A16 2.12994 0.00000 0.00000 -0.00005 -0.00005 2.12989 A17 1.56709 0.00000 0.00000 0.00005 0.00005 1.56714 A18 2.05782 0.00000 0.00000 0.00009 0.00009 2.05791 A19 2.07118 0.00000 0.00000 -0.00002 -0.00002 2.07116 A20 2.11705 0.00001 0.00000 0.00094 0.00094 2.11800 A21 2.09529 0.00000 0.00000 -0.00045 -0.00045 2.09484 A22 2.10639 -0.00001 0.00000 -0.00046 -0.00046 2.10593 A23 2.22190 0.00001 0.00000 0.00094 0.00094 2.22284 A24 1.64033 0.00000 0.00000 0.00135 0.00135 1.64168 A25 1.99848 0.00000 0.00000 -0.00032 -0.00032 1.99816 A26 1.60358 0.00000 0.00000 0.00106 0.00106 1.60464 A27 1.54556 0.00001 0.00000 0.00116 0.00116 1.54672 A28 1.21250 0.00000 0.00000 0.00057 0.00057 1.21307 A29 1.90598 0.00001 0.00000 0.00029 0.00029 1.90627 A30 0.73957 0.00001 0.00000 -0.00036 -0.00036 0.73921 A31 1.57450 0.00000 0.00000 0.00000 0.00000 1.57450 A32 0.77683 0.00001 0.00000 -0.00032 -0.00032 0.77651 A33 0.81264 0.00001 0.00000 -0.00036 -0.00036 0.81227 A34 2.06279 0.00001 0.00000 0.00079 0.00079 2.06358 A35 1.45354 0.00000 0.00000 0.00148 0.00148 1.45502 A36 1.90447 0.00001 0.00000 -0.00002 -0.00002 1.90445 A37 2.29538 0.00001 0.00000 -0.00025 -0.00025 2.29514 A38 1.72617 0.00001 0.00000 0.00007 0.00007 1.72623 A39 2.09448 0.00000 0.00000 -0.00032 -0.00032 2.09416 A40 2.09576 0.00000 0.00000 -0.00044 -0.00044 2.09532 A41 0.71023 0.00000 0.00000 -0.00027 -0.00027 0.70996 A42 1.40478 0.00000 0.00000 0.00107 0.00107 1.40586 A43 1.35736 0.00000 0.00000 0.00134 0.00135 1.35871 A44 1.30155 0.00000 0.00000 0.00103 0.00103 1.30258 A45 2.04009 0.00000 0.00000 0.00119 0.00119 2.04128 A46 2.01021 0.00000 0.00000 -0.00023 -0.00023 2.00997 A47 1.90447 0.00001 0.00000 -0.00002 -0.00002 1.90445 A48 1.57454 0.00000 0.00000 -0.00011 -0.00011 1.57442 A49 0.81263 0.00001 0.00000 -0.00037 -0.00037 0.81226 A50 0.77682 0.00001 0.00000 -0.00033 -0.00033 0.77649 A51 2.06277 0.00001 0.00000 0.00083 0.00083 2.06360 A52 1.45349 0.00000 0.00000 0.00157 0.00157 1.45506 A53 1.72612 0.00001 0.00000 0.00023 0.00023 1.72634 A54 2.29537 0.00001 0.00000 -0.00025 -0.00025 2.29512 A55 2.09449 0.00000 0.00000 -0.00033 -0.00033 2.09416 A56 2.09577 0.00000 0.00000 -0.00044 -0.00044 2.09533 A57 0.71022 0.00000 0.00000 -0.00027 -0.00027 0.70995 A58 1.30156 0.00000 0.00000 0.00098 0.00098 1.30254 A59 2.04009 0.00000 0.00000 0.00109 0.00109 2.04118 A60 1.40472 0.00000 0.00000 0.00127 0.00127 1.40598 A61 1.35740 0.00000 0.00000 0.00117 0.00117 1.35857 A62 2.01021 0.00000 0.00000 -0.00023 -0.00023 2.00998 D1 0.57625 0.00002 0.00000 0.00218 0.00217 0.57843 D2 -2.80515 0.00001 0.00000 0.00227 0.00227 -2.80288 D3 -3.01512 0.00000 0.00000 -0.00101 -0.00101 -3.01613 D4 -0.11333 -0.00001 0.00000 -0.00092 -0.00092 -0.11425 D5 -0.93404 0.00002 0.00000 0.00139 0.00139 -0.93265 D6 1.96775 0.00001 0.00000 0.00148 0.00148 1.96923 D7 -1.43319 0.00001 0.00000 0.00100 0.00100 -1.43219 D8 1.46860 0.00000 0.00000 0.00109 0.00109 1.46969 D9 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D10 0.70676 -0.00002 0.00000 -0.00110 -0.00110 0.70567 D11 2.90353 -0.00001 0.00000 0.00009 0.00009 2.90362 D12 -0.70681 0.00002 0.00000 0.00121 0.00121 -0.70560 D13 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D14 2.19674 0.00001 0.00000 0.00126 0.00126 2.19800 D15 -2.90356 0.00001 0.00000 -0.00003 -0.00003 -2.90359 D16 -2.19678 -0.00001 0.00000 -0.00117 -0.00117 -2.19795 D17 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D18 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D19 1.78192 0.00001 0.00000 0.00035 0.00035 1.78227 D20 2.79853 0.00000 0.00000 0.00033 0.00033 2.79886 D21 2.17660 0.00000 0.00000 -0.00030 -0.00030 2.17630 D22 -2.09922 0.00000 0.00000 0.00038 0.00038 -2.09884 D23 2.14776 0.00000 0.00000 0.00039 0.00039 2.14815 D24 -2.35356 0.00001 0.00000 0.00089 0.00089 -2.35267 D25 -1.33695 0.00000 0.00000 0.00086 0.00086 -1.33608 D26 -1.95888 0.00000 0.00000 0.00024 0.00024 -1.95865 D27 0.04848 0.00000 0.00000 0.00092 0.00092 0.04940 D28 3.01510 0.00000 0.00000 0.00106 0.00106 3.01615 D29 -0.57626 -0.00002 0.00000 -0.00216 -0.00216 -0.57842 D30 0.93401 -0.00002 0.00000 -0.00119 -0.00119 0.93282 D31 1.43324 -0.00001 0.00000 -0.00104 -0.00104 1.43220 D32 0.11330 0.00001 0.00000 0.00099 0.00099 0.11429 D33 2.80512 -0.00001 0.00000 -0.00222 -0.00222 2.80290 D34 -1.96779 -0.00001 0.00000 -0.00126 -0.00126 -1.96905 D35 -1.46857 0.00000 0.00000 -0.00110 -0.00110 -1.46967 D36 0.00005 0.00000 0.00000 -0.00015 -0.00015 -0.00010 D37 -2.79854 0.00000 0.00000 -0.00028 -0.00028 -2.79883 D38 -1.78192 -0.00001 0.00000 -0.00032 -0.00032 -1.78224 D39 -2.17647 0.00000 0.00000 -0.00006 -0.00006 -2.17654 D40 2.09932 0.00000 0.00000 -0.00069 -0.00069 2.09864 D41 -2.14768 0.00000 0.00000 -0.00066 -0.00066 -2.14834 D42 1.33691 0.00000 0.00000 -0.00079 -0.00080 1.33612 D43 2.35353 -0.00001 0.00000 -0.00083 -0.00083 2.35270 D44 1.95898 0.00000 0.00000 -0.00058 -0.00058 1.95841 D45 -0.04841 0.00000 0.00000 -0.00120 -0.00120 -0.04961 D46 -0.36244 -0.00001 0.00000 0.00055 0.00056 -0.36188 D47 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00005 D48 -0.80186 -0.00001 0.00000 0.00051 0.00051 -0.80135 D49 -0.32044 -0.00001 0.00000 0.00070 0.00070 -0.31974 D50 -2.15035 -0.00001 0.00000 -0.00074 -0.00074 -2.15109 D51 1.43729 0.00000 0.00000 0.00186 0.00186 1.43915 D52 -0.00006 0.00000 0.00000 0.00020 0.00020 0.00014 D53 0.36235 0.00001 0.00000 -0.00028 -0.00028 0.36207 D54 -0.43948 0.00000 0.00000 0.00015 0.00015 -0.43933 D55 0.04194 0.00000 0.00000 0.00034 0.00034 0.04228 D56 -1.78798 -0.00001 0.00000 -0.00109 -0.00109 -1.78907 D57 1.79967 0.00001 0.00000 0.00150 0.00150 1.80117 D58 -0.04212 0.00000 0.00000 0.00025 0.00025 -0.04187 D59 0.32029 0.00001 0.00000 -0.00024 -0.00024 0.32006 D60 -0.48155 0.00000 0.00000 0.00020 0.00020 -0.48135 D61 -0.00012 0.00000 0.00000 0.00039 0.00039 0.00027 D62 -1.83004 -0.00001 0.00000 -0.00104 -0.00104 -1.83108 D63 1.75761 0.00001 0.00000 0.00155 0.00155 1.75916 D64 0.43939 0.00000 0.00000 0.00017 0.00017 0.43956 D65 0.80180 0.00001 0.00000 -0.00031 -0.00031 0.80149 D66 -0.00003 0.00000 0.00000 0.00012 0.00012 0.00009 D67 0.48139 0.00000 0.00000 0.00031 0.00031 0.48171 D68 -1.34852 -0.00001 0.00000 -0.00112 -0.00112 -1.34964 D69 2.23912 0.00001 0.00000 0.00148 0.00148 2.24060 D70 1.78790 0.00001 0.00000 0.00139 0.00139 1.78929 D71 2.15031 0.00001 0.00000 0.00091 0.00091 2.15122 D72 1.34847 0.00001 0.00000 0.00135 0.00135 1.34982 D73 1.82989 0.00001 0.00000 0.00154 0.00154 1.83143 D74 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00008 D75 -2.69556 0.00002 0.00000 0.00270 0.00270 -2.69286 D76 -1.79979 -0.00001 0.00000 -0.00118 -0.00118 -1.80097 D77 -1.43738 0.00000 0.00000 -0.00167 -0.00167 -1.43905 D78 -2.23921 -0.00001 0.00000 -0.00123 -0.00123 -2.24045 D79 -1.75779 -0.00001 0.00000 -0.00104 -0.00104 -1.75883 D80 2.69548 -0.00002 0.00000 -0.00248 -0.00247 2.69300 D81 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004385 0.001800 NO RMS Displacement 0.000779 0.001200 YES Predicted change in Energy=-1.003410D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446593 -1.436989 0.491204 2 6 0 -1.324992 -0.702827 -0.284796 3 6 0 -1.324181 0.704387 -0.284679 4 6 0 -0.444914 1.437395 0.491429 5 6 0 1.575769 0.692103 -0.233297 6 6 0 1.575031 -0.693849 -0.233278 7 1 0 -1.876181 -1.212223 -1.073998 8 1 0 -1.874789 1.214552 -1.073790 9 1 0 -0.122108 -1.068587 1.457703 10 1 0 -0.394867 -2.517377 0.380179 11 1 0 -0.391950 2.517744 0.380613 12 1 0 -0.120839 1.068436 1.457853 13 1 0 2.077957 1.234772 0.562525 14 1 0 1.469319 1.235114 -1.165651 15 1 0 2.076576 -1.237027 0.562602 16 1 0 1.468057 -1.236780 -1.165618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383023 0.000000 3 C 2.440829 1.407214 0.000000 4 C 2.874385 2.440822 1.383024 0.000000 5 C 3.024547 3.219145 2.900432 2.272410 0.000000 6 C 2.272465 2.900495 3.219183 3.024497 1.385953 7 H 2.131689 1.089098 2.145023 3.394049 4.031030 8 H 3.394057 2.145025 1.089098 2.131693 3.589670 9 H 1.084034 2.148723 2.761215 2.705150 2.973601 10 H 1.087308 2.144741 3.418395 3.956653 3.815826 11 H 3.956656 3.418393 2.144745 1.087308 2.753502 12 H 2.705122 2.761192 2.148717 1.084034 2.424891 13 H 3.676513 4.006532 3.545928 2.531992 1.086285 14 H 3.681850 3.512790 2.976815 2.539906 1.084193 15 H 2.532087 3.546000 4.006510 3.676345 2.146115 16 H 2.539887 2.976924 3.512944 3.681912 2.145091 6 7 8 9 10 6 C 0.000000 7 H 3.589762 0.000000 8 H 4.031094 2.426776 0.000000 9 H 2.424897 3.083329 3.833154 0.000000 10 H 2.753558 2.452010 4.269835 1.826046 0.000000 11 H 3.815785 4.269835 2.452021 3.754292 5.035122 12 H 2.973474 3.833133 3.083328 2.137024 3.754268 13 H 2.146117 4.929625 4.278099 3.308639 4.497414 14 H 2.145086 4.146111 3.345433 3.836882 4.466091 15 H 1.086285 4.278244 4.929636 2.379871 2.789373 16 H 1.084193 3.345584 4.146334 3.072250 2.738595 11 12 13 14 15 11 H 0.000000 12 H 1.826045 0.000000 13 H 2.789184 2.379912 0.000000 14 H 2.738686 3.072321 1.832221 0.000000 15 H 4.497227 3.308363 2.471800 3.076866 0.000000 16 H 4.466196 3.836823 3.076853 2.471894 1.832222 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 -0.447082 -1.437198 0.489543 2 6 0 -1.322907 -0.703553 -0.289846 3 6 0 -1.322852 0.703661 -0.289811 4 6 0 -0.446946 1.437186 0.489602 5 6 0 1.576887 0.692937 -0.227364 6 6 0 1.576893 -0.693016 -0.227264 7 1 0 -1.870808 -1.213291 -1.081116 8 1 0 -1.870719 1.213484 -1.081049 9 1 0 -0.126485 -1.068566 1.457251 10 1 0 -0.394353 -2.517565 0.378783 11 1 0 -0.394140 2.517557 0.378923 12 1 0 -0.126363 1.068458 1.457278 13 1 0 2.075743 1.235922 0.570336 14 1 0 1.473705 1.235836 -1.160150 15 1 0 2.075689 -1.235878 0.570557 16 1 0 1.473769 -1.236058 -1.159972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405240 3.4574034 2.2551176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.9746986665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19757727. SCF Done: E(RB3LYP) = -234.543896556 A.U. after 8 cycles Convg = 0.7663D-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 -0.000013035 -0.000004502 0.000013281 2 6 -0.000007101 0.000005260 -0.000003382 3 6 -0.000007046 -0.000005969 -0.000003221 4 6 -0.000013383 0.000004525 0.000013064 5 6 0.000013069 -0.000009512 -0.000006296 6 6 0.000012509 0.000009358 -0.000008712 7 1 0.000003089 0.000001334 0.000002537 8 1 0.000002984 -0.000001366 0.000002593 9 1 0.000001374 -0.000000041 -0.000004398 10 1 0.000005117 0.000000817 -0.000001296 11 1 0.000005017 -0.000000623 -0.000001842 12 1 0.000001700 0.000000738 -0.000003915 13 1 -0.000002338 0.000000868 -0.000001008 14 1 0.000000224 -0.000000622 0.000001816 15 1 -0.000001599 -0.000001194 -0.000001365 16 1 -0.000000580 0.000000929 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013383 RMS 0.000005948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007321 RMS 0.000001445 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01431 0.00026 0.00290 0.00557 0.00753 Eigenvalues --- 0.00783 0.00932 0.01005 0.01006 0.01210 Eigenvalues --- 0.01365 0.01398 0.01593 0.01722 0.01783 Eigenvalues --- 0.02237 0.02578 0.02781 0.03082 0.04216 Eigenvalues --- 0.04223 0.05231 0.05382 0.05696 0.07594 Eigenvalues --- 0.07714 0.09515 0.10803 0.26972 0.27466 Eigenvalues --- 0.29974 0.30209 0.30853 0.31204 0.32033 Eigenvalues --- 0.32300 0.34791 0.37722 0.38367 0.39147 Eigenvalues --- 0.40683 0.53044 Eigenvectors required to have negative eigenvalues: R2 R13 R24 R19 R8 1 0.34040 0.34013 0.24266 0.24247 0.18454 R11 R5 R16 R17 R6 1 0.18399 0.17802 0.17708 0.17608 0.17561 RFO step: Lambda0=7.632645057D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014697 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61354 0.00000 0.00000 0.00005 0.00005 2.61358 R2 4.29434 0.00000 0.00000 -0.00036 -0.00036 4.29397 R3 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R4 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R5 4.78495 0.00000 0.00000 -0.00041 -0.00041 4.78454 R6 4.79969 0.00000 0.00000 0.00001 0.00001 4.79970 R7 2.65925 0.00000 0.00000 -0.00005 -0.00005 2.65920 R8 5.48114 0.00000 0.00000 -0.00027 -0.00027 5.48087 R9 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R10 2.61354 0.00000 0.00000 0.00004 0.00004 2.61358 R11 5.48102 0.00000 0.00000 0.00006 0.00006 5.48108 R12 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R13 4.29423 0.00000 0.00000 -0.00009 -0.00009 4.29415 R14 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R15 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R16 4.78477 0.00000 0.00000 0.00010 0.00010 4.78487 R17 4.79973 0.00000 0.00000 -0.00012 -0.00012 4.79961 R18 2.61907 -0.00001 0.00000 0.00003 0.00003 2.61911 R19 5.20336 0.00000 0.00000 -0.00021 -0.00021 5.20315 R20 4.58238 0.00000 0.00000 -0.00005 -0.00005 4.58233 R21 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R22 2.04883 0.00000 0.00000 -0.00001 -0.00001 2.04882 R23 4.58239 0.00000 0.00000 -0.00008 -0.00008 4.58231 R24 5.20347 0.00000 0.00000 -0.00048 -0.00048 5.20299 R25 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R26 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.10594 0.00000 0.00000 -0.00003 -0.00003 2.10591 A2 2.09484 0.00000 0.00000 0.00002 0.00002 2.09485 A3 2.22282 0.00000 0.00000 0.00008 0.00008 2.22289 A4 1.64178 0.00000 0.00000 -0.00013 -0.00013 1.64166 A5 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99816 A6 1.21295 0.00000 0.00000 0.00023 0.00023 1.21319 A7 1.90621 0.00000 0.00000 0.00016 0.00016 1.90637 A8 1.60475 0.00000 0.00000 -0.00023 -0.00023 1.60451 A9 1.54665 0.00000 0.00000 0.00003 0.00003 1.54668 A10 0.73920 0.00000 0.00000 0.00002 0.00002 0.73922 A11 2.12990 0.00000 0.00000 -0.00004 -0.00004 2.12986 A12 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A13 1.56712 0.00000 0.00000 0.00002 0.00002 1.56715 A14 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A15 2.11804 0.00000 0.00000 -0.00009 -0.00009 2.11795 A16 2.12989 0.00000 0.00000 -0.00001 -0.00001 2.12988 A17 1.56714 0.00000 0.00000 -0.00001 -0.00001 1.56713 A18 2.05791 0.00000 0.00000 0.00001 0.00001 2.05792 A19 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A20 2.11800 0.00000 0.00000 0.00002 0.00002 2.11802 A21 2.09484 0.00000 0.00000 0.00000 0.00000 2.09484 A22 2.10593 0.00000 0.00000 0.00000 0.00000 2.10593 A23 2.22284 0.00000 0.00000 0.00002 0.00002 2.22286 A24 1.64168 0.00000 0.00000 0.00019 0.00019 1.64187 A25 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A26 1.60464 0.00000 0.00000 0.00006 0.00006 1.60470 A27 1.54672 0.00000 0.00000 -0.00020 -0.00020 1.54652 A28 1.21307 0.00000 0.00000 -0.00011 -0.00011 1.21296 A29 1.90627 0.00000 0.00000 -0.00001 -0.00001 1.90626 A30 0.73921 0.00000 0.00000 0.00000 0.00000 0.73920 A31 1.57450 0.00000 0.00000 -0.00012 -0.00012 1.57438 A32 0.77651 0.00000 0.00000 0.00002 0.00002 0.77653 A33 0.81227 0.00000 0.00000 0.00000 0.00000 0.81228 A34 2.06358 0.00000 0.00000 0.00007 0.00007 2.06365 A35 1.45502 0.00000 0.00000 0.00014 0.00014 1.45516 A36 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A37 2.29514 0.00000 0.00000 0.00001 0.00001 2.29515 A38 1.72623 0.00000 0.00000 0.00015 0.00015 1.72639 A39 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09415 A40 2.09532 0.00000 0.00000 0.00000 0.00000 2.09532 A41 0.70996 0.00000 0.00000 0.00002 0.00002 0.70998 A42 1.40586 0.00000 0.00000 0.00020 0.00020 1.40605 A43 1.35871 0.00000 0.00000 -0.00015 -0.00015 1.35856 A44 1.30258 0.00000 0.00000 -0.00004 -0.00004 1.30254 A45 2.04128 0.00000 0.00000 -0.00006 -0.00006 2.04122 A46 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00996 A47 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A48 1.57442 0.00000 0.00000 0.00010 0.00010 1.57453 A49 0.81226 0.00000 0.00000 0.00004 0.00004 0.81230 A50 0.77649 0.00000 0.00000 0.00007 0.00007 0.77656 A51 2.06360 0.00000 0.00000 0.00002 0.00002 2.06362 A52 1.45506 0.00000 0.00000 0.00000 0.00000 1.45506 A53 1.72634 0.00000 0.00000 -0.00016 -0.00016 1.72618 A54 2.29512 0.00000 0.00000 0.00006 0.00006 2.29518 A55 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A56 2.09533 0.00000 0.00000 -0.00003 -0.00003 2.09530 A57 0.70995 0.00000 0.00000 0.00005 0.00005 0.71000 A58 1.30254 0.00000 0.00000 0.00008 0.00008 1.30262 A59 2.04118 0.00000 0.00000 0.00023 0.00023 2.04141 A60 1.40598 0.00000 0.00000 -0.00018 -0.00018 1.40580 A61 1.35857 0.00000 0.00000 0.00025 0.00025 1.35882 A62 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 D1 0.57843 0.00000 0.00000 0.00011 0.00011 0.57853 D2 -2.80288 0.00000 0.00000 0.00002 0.00002 -2.80286 D3 -3.01613 0.00000 0.00000 0.00005 0.00005 -3.01608 D4 -0.11425 0.00000 0.00000 -0.00004 -0.00004 -0.11429 D5 -0.93265 0.00000 0.00000 -0.00023 -0.00023 -0.93288 D6 1.96923 0.00000 0.00000 -0.00032 -0.00032 1.96891 D7 -1.43219 0.00000 0.00000 0.00001 0.00001 -1.43218 D8 1.46969 0.00000 0.00000 -0.00008 -0.00008 1.46961 D9 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D10 0.70567 0.00000 0.00000 -0.00014 -0.00014 0.70552 D11 2.90362 0.00000 0.00000 -0.00012 -0.00012 2.90350 D12 -0.70560 0.00000 0.00000 -0.00006 -0.00006 -0.70566 D13 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D14 2.19800 0.00000 0.00000 -0.00011 -0.00011 2.19789 D15 -2.90359 0.00000 0.00000 0.00002 0.00002 -2.90357 D16 -2.19795 0.00000 0.00000 -0.00005 -0.00005 -2.19800 D17 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D18 -0.00010 0.00000 0.00000 0.00029 0.00029 0.00019 D19 1.78227 0.00000 0.00000 -0.00005 -0.00005 1.78222 D20 2.79886 0.00000 0.00000 -0.00003 -0.00003 2.79883 D21 2.17630 0.00000 0.00000 0.00036 0.00036 2.17666 D22 -2.09884 0.00000 0.00000 0.00033 0.00033 -2.09851 D23 2.14815 0.00000 0.00000 0.00030 0.00030 2.14844 D24 -2.35267 0.00000 0.00000 -0.00004 -0.00004 -2.35271 D25 -1.33608 0.00000 0.00000 -0.00002 -0.00002 -1.33610 D26 -1.95865 0.00000 0.00000 0.00037 0.00037 -1.95828 D27 0.04940 0.00000 0.00000 0.00034 0.00034 0.04974 D28 3.01615 0.00000 0.00000 -0.00013 -0.00013 3.01602 D29 -0.57842 0.00000 0.00000 -0.00012 -0.00012 -0.57854 D30 0.93282 0.00000 0.00000 -0.00025 -0.00025 0.93256 D31 1.43220 0.00000 0.00000 -0.00001 -0.00001 1.43219 D32 0.11429 0.00000 0.00000 -0.00008 -0.00008 0.11421 D33 2.80290 0.00000 0.00000 -0.00007 -0.00007 2.80283 D34 -1.96905 0.00000 0.00000 -0.00021 -0.00021 -1.96926 D35 -1.46967 0.00000 0.00000 0.00004 0.00004 -1.46963 D36 -0.00010 0.00000 0.00000 0.00029 0.00029 0.00019 D37 -2.79883 0.00000 0.00000 -0.00006 -0.00006 -2.79889 D38 -1.78224 0.00000 0.00000 -0.00004 -0.00004 -1.78228 D39 -2.17654 0.00000 0.00000 0.00036 0.00036 -2.17618 D40 2.09864 0.00000 0.00000 0.00029 0.00029 2.09893 D41 -2.14834 0.00000 0.00000 0.00027 0.00027 -2.14807 D42 1.33612 0.00000 0.00000 -0.00008 -0.00008 1.33604 D43 2.35270 0.00000 0.00000 -0.00005 -0.00005 2.35265 D44 1.95841 0.00000 0.00000 0.00034 0.00034 1.95875 D45 -0.04961 0.00000 0.00000 0.00027 0.00027 -0.04933 D46 -0.36188 0.00000 0.00000 -0.00029 -0.00029 -0.36217 D47 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D48 -0.80135 0.00000 0.00000 -0.00023 -0.00023 -0.80158 D49 -0.31974 0.00000 0.00000 -0.00047 -0.00047 -0.32021 D50 -2.15109 0.00000 0.00000 -0.00023 -0.00023 -2.15132 D51 1.43915 0.00000 0.00000 -0.00008 -0.00008 1.43907 D52 0.00014 0.00000 0.00000 -0.00041 -0.00041 -0.00027 D53 0.36207 0.00000 0.00000 -0.00026 -0.00026 0.36181 D54 -0.43933 0.00000 0.00000 -0.00035 -0.00035 -0.43968 D55 0.04228 0.00000 0.00000 -0.00060 -0.00060 0.04169 D56 -1.78907 0.00000 0.00000 -0.00035 -0.00035 -1.78942 D57 1.80117 0.00000 0.00000 -0.00020 -0.00020 1.80097 D58 -0.04187 0.00000 0.00000 -0.00061 -0.00061 -0.04248 D59 0.32006 0.00000 0.00000 -0.00046 -0.00046 0.31960 D60 -0.48135 0.00000 0.00000 -0.00054 -0.00054 -0.48189 D61 0.00027 0.00000 0.00000 -0.00079 -0.00079 -0.00052 D62 -1.83108 0.00000 0.00000 -0.00055 -0.00055 -1.83163 D63 1.75916 0.00000 0.00000 -0.00039 -0.00039 1.75877 D64 0.43956 0.00000 0.00000 -0.00034 -0.00034 0.43923 D65 0.80149 0.00000 0.00000 -0.00018 -0.00019 0.80131 D66 0.00009 0.00000 0.00000 -0.00027 -0.00027 -0.00018 D67 0.48171 0.00000 0.00000 -0.00052 -0.00052 0.48119 D68 -1.34964 0.00000 0.00000 -0.00028 -0.00028 -1.34992 D69 2.24060 0.00000 0.00000 -0.00012 -0.00012 2.24047 D70 1.78929 0.00000 0.00000 -0.00030 -0.00030 1.78899 D71 2.15122 0.00000 0.00000 -0.00015 -0.00015 2.15107 D72 1.34982 0.00000 0.00000 -0.00023 -0.00023 1.34958 D73 1.83143 0.00000 0.00000 -0.00048 -0.00048 1.83095 D74 0.00008 0.00000 0.00000 -0.00024 -0.00024 -0.00016 D75 -2.69286 0.00000 0.00000 -0.00008 -0.00008 -2.69295 D76 -1.80097 0.00000 0.00000 -0.00039 -0.00039 -1.80136 D77 -1.43905 0.00000 0.00000 -0.00024 -0.00024 -1.43928 D78 -2.24045 0.00000 0.00000 -0.00032 -0.00032 -2.24077 D79 -1.75883 0.00000 0.00000 -0.00057 -0.00057 -1.75940 D80 2.69300 0.00000 0.00000 -0.00033 -0.00033 2.69268 D81 0.00006 0.00000 0.00000 -0.00017 -0.00017 -0.00011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy= 8.083802D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2725 -DE/DX = 0.0 ! ! R3 R(1,9) 1.084 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5321 -DE/DX = 0.0 ! ! R6 R(1,16) 2.5399 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R8 R(2,6) 2.9005 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,4) 1.383 -DE/DX = 0.0 ! ! R11 R(3,5) 2.9004 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R13 R(4,5) 2.2724 -DE/DX = 0.0 ! ! R14 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R15 R(4,12) 1.084 -DE/DX = 0.0 ! ! R16 R(4,13) 2.532 -DE/DX = 0.0 ! ! R17 R(4,14) 2.5399 -DE/DX = 0.0 ! ! R18 R(5,6) 1.386 -DE/DX = 0.0 ! ! R19 R(5,11) 2.7535 -DE/DX = 0.0 ! ! R20 R(5,12) 2.4249 -DE/DX = 0.0 ! ! R21 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R23 R(6,9) 2.4249 -DE/DX = 0.0 ! ! R24 R(6,10) 2.7536 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.6615 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0253 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.358 -DE/DX = 0.0 ! ! A4 A(2,1,16) 94.0673 -DE/DX = 0.0 ! ! A5 A(9,1,10) 114.4865 -DE/DX = 0.0 ! ! A6 A(9,1,15) 69.4971 -DE/DX = 0.0 ! ! A7 A(9,1,16) 109.2178 -DE/DX = 0.0 ! ! A8 A(10,1,15) 91.9452 -DE/DX = 0.0 ! ! A9 A(10,1,16) 88.6164 -DE/DX = 0.0 ! ! A10 A(15,1,16) 42.3529 -DE/DX = 0.0 ! ! A11 A(1,2,3) 122.0342 -DE/DX = 0.0 ! ! A12 A(1,2,7) 118.6683 -DE/DX = 0.0 ! ! A13 A(3,2,6) 89.7896 -DE/DX = 0.0 ! ! A14 A(3,2,7) 117.9094 -DE/DX = 0.0 ! ! A15 A(6,2,7) 121.3546 -DE/DX = 0.0 ! ! A16 A(2,3,4) 122.0336 -DE/DX = 0.0 ! ! A17 A(2,3,5) 89.7904 -DE/DX = 0.0 ! ! A18 A(2,3,8) 117.9096 -DE/DX = 0.0 ! ! A19 A(4,3,8) 118.6686 -DE/DX = 0.0 ! ! A20 A(5,3,8) 121.3523 -DE/DX = 0.0 ! ! A21 A(3,4,11) 120.0256 -DE/DX = 0.0 ! ! A22 A(3,4,12) 120.6608 -DE/DX = 0.0 ! ! A23 A(3,4,13) 127.3592 -DE/DX = 0.0 ! ! A24 A(3,4,14) 94.0611 -DE/DX = 0.0 ! ! A25 A(11,4,12) 114.4864 -DE/DX = 0.0 ! ! A26 A(11,4,13) 91.9392 -DE/DX = 0.0 ! ! A27 A(11,4,14) 88.6206 -DE/DX = 0.0 ! ! A28 A(12,4,13) 69.5038 -DE/DX = 0.0 ! ! A29 A(12,4,14) 109.2214 -DE/DX = 0.0 ! ! A30 A(13,4,14) 42.3535 -DE/DX = 0.0 ! ! A31 A(3,5,6) 90.2122 -DE/DX = 0.0 ! ! A32 A(3,5,11) 44.4907 -DE/DX = 0.0 ! ! A33 A(3,5,12) 46.5398 -DE/DX = 0.0 ! ! A34 A(3,5,13) 118.2347 -DE/DX = 0.0 ! ! A35 A(3,5,14) 83.3662 -DE/DX = 0.0 ! ! A36 A(4,5,6) 109.1169 -DE/DX = 0.0 ! ! A37 A(6,5,11) 131.5016 -DE/DX = 0.0 ! ! A38 A(6,5,12) 98.906 -DE/DX = 0.0 ! ! A39 A(6,5,13) 119.9867 -DE/DX = 0.0 ! ! A40 A(6,5,14) 120.0531 -DE/DX = 0.0 ! ! A41 A(11,5,12) 40.6777 -DE/DX = 0.0 ! ! A42 A(11,5,13) 80.5496 -DE/DX = 0.0 ! ! A43 A(11,5,14) 77.8481 -DE/DX = 0.0 ! ! A44 A(12,5,13) 74.6325 -DE/DX = 0.0 ! ! A45 A(12,5,14) 116.9567 -DE/DX = 0.0 ! ! A46 A(13,5,14) 115.163 -DE/DX = 0.0 ! ! A47 A(1,6,5) 109.1169 -DE/DX = 0.0 ! ! A48 A(2,6,5) 90.2078 -DE/DX = 0.0 ! ! A49 A(2,6,9) 46.5391 -DE/DX = 0.0 ! ! A50 A(2,6,10) 44.4896 -DE/DX = 0.0 ! ! A51 A(2,6,15) 118.2355 -DE/DX = 0.0 ! ! A52 A(2,6,16) 83.369 -DE/DX = 0.0 ! ! A53 A(5,6,9) 98.9122 -DE/DX = 0.0 ! ! A54 A(5,6,10) 131.5006 -DE/DX = 0.0 ! ! A55 A(5,6,15) 119.9866 -DE/DX = 0.0 ! ! A56 A(5,6,16) 120.0536 -DE/DX = 0.0 ! ! A57 A(9,6,10) 40.677 -DE/DX = 0.0 ! ! A58 A(9,6,15) 74.6301 -DE/DX = 0.0 ! ! A59 A(9,6,16) 116.951 -DE/DX = 0.0 ! ! A60 A(10,6,15) 80.557 -DE/DX = 0.0 ! ! A61 A(10,6,16) 77.8404 -DE/DX = 0.0 ! ! A62 A(15,6,16) 115.1633 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.1414 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.5933 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -172.8113 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -6.546 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -53.4367 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) 112.8287 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -82.0586 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 84.2068 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 40.4317 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.3653 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -40.4278 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 0.0026 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 125.9363 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -166.3636 -DE/DX = 0.0 ! ! D16 D(7,2,3,5) -125.9332 -DE/DX = 0.0 ! ! D17 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) -0.0055 -DE/DX = 0.0 ! ! D19 D(3,2,6,9) 102.1167 -DE/DX = 0.0 ! ! D20 D(3,2,6,10) 160.3627 -DE/DX = 0.0 ! ! D21 D(3,2,6,15) 124.6925 -DE/DX = 0.0 ! ! D22 D(3,2,6,16) -120.2549 -DE/DX = 0.0 ! ! D23 D(7,2,6,5) 123.0797 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -134.798 -DE/DX = 0.0 ! ! D25 D(7,2,6,10) -76.552 -DE/DX = 0.0 ! ! D26 D(7,2,6,15) -112.2222 -DE/DX = 0.0 ! ! D27 D(7,2,6,16) 2.8303 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 172.8129 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -33.141 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 53.4464 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 82.0588 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) 6.5483 -DE/DX = 0.0 ! ! D33 D(8,3,4,12) 160.5944 -DE/DX = 0.0 ! ! D34 D(8,3,4,13) -112.8182 -DE/DX = 0.0 ! ! D35 D(8,3,4,14) -84.2057 -DE/DX = 0.0 ! ! D36 D(2,3,5,6) -0.0055 -DE/DX = 0.0 ! ! D37 D(2,3,5,11) -160.3609 -DE/DX = 0.0 ! ! D38 D(2,3,5,12) -102.1148 -DE/DX = 0.0 ! ! D39 D(2,3,5,13) -124.7063 -DE/DX = 0.0 ! ! D40 D(2,3,5,14) 120.2429 -DE/DX = 0.0 ! ! D41 D(8,3,5,6) -123.0907 -DE/DX = 0.0 ! ! D42 D(8,3,5,11) 76.5539 -DE/DX = 0.0 ! ! D43 D(8,3,5,12) 134.8 -DE/DX = 0.0 ! ! D44 D(8,3,5,13) 112.2085 -DE/DX = 0.0 ! ! D45 D(8,3,5,14) -2.8423 -DE/DX = 0.0 ! ! D46 D(3,5,6,1) -20.7343 -DE/DX = 0.0 ! ! D47 D(3,5,6,2) 0.0027 -DE/DX = 0.0 ! ! D48 D(3,5,6,9) -45.9142 -DE/DX = 0.0 ! ! D49 D(3,5,6,10) -18.3198 -DE/DX = 0.0 ! ! D50 D(3,5,6,15) -123.2483 -DE/DX = 0.0 ! ! D51 D(3,5,6,16) 82.4572 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 0.008 -DE/DX = 0.0 ! ! D53 D(4,5,6,2) 20.745 -DE/DX = 0.0 ! ! D54 D(4,5,6,9) -25.1719 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 2.4225 -DE/DX = 0.0 ! ! D56 D(4,5,6,15) -102.506 -DE/DX = 0.0 ! ! D57 D(4,5,6,16) 103.1995 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -2.3992 -DE/DX = 0.0 ! ! D59 D(11,5,6,2) 18.3378 -DE/DX = 0.0 ! ! D60 D(11,5,6,9) -27.579 -DE/DX = 0.0 ! ! D61 D(11,5,6,10) 0.0153 -DE/DX = 0.0 ! ! D62 D(11,5,6,15) -104.9132 -DE/DX = 0.0 ! ! D63 D(11,5,6,16) 100.7923 -DE/DX = 0.0 ! ! D64 D(12,5,6,1) 25.1852 -DE/DX = 0.0 ! ! D65 D(12,5,6,2) 45.9221 -DE/DX = 0.0 ! ! D66 D(12,5,6,9) 0.0053 -DE/DX = 0.0 ! ! D67 D(12,5,6,10) 27.5997 -DE/DX = 0.0 ! ! D68 D(12,5,6,15) -77.3289 -DE/DX = 0.0 ! ! D69 D(12,5,6,16) 128.3767 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) 102.5187 -DE/DX = 0.0 ! ! D71 D(13,5,6,2) 123.2557 -DE/DX = 0.0 ! ! D72 D(13,5,6,9) 77.3389 -DE/DX = 0.0 ! ! D73 D(13,5,6,10) 104.9332 -DE/DX = 0.0 ! ! D74 D(13,5,6,15) 0.0047 -DE/DX = 0.0 ! ! D75 D(13,5,6,16) -154.2898 -DE/DX = 0.0 ! ! D76 D(14,5,6,1) -103.1882 -DE/DX = 0.0 ! ! D77 D(14,5,6,2) -82.4512 -DE/DX = 0.0 ! ! D78 D(14,5,6,9) -128.3681 -DE/DX = 0.0 ! ! D79 D(14,5,6,10) -100.7737 -DE/DX = 0.0 ! ! D80 D(14,5,6,15) 154.2977 -DE/DX = 0.0 ! ! D81 D(14,5,6,16) 0.0033 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446593 -1.436989 0.491204 2 6 0 -1.324992 -0.702827 -0.284796 3 6 0 -1.324181 0.704387 -0.284679 4 6 0 -0.444914 1.437395 0.491429 5 6 0 1.575769 0.692103 -0.233297 6 6 0 1.575031 -0.693849 -0.233278 7 1 0 -1.876181 -1.212223 -1.073998 8 1 0 -1.874789 1.214552 -1.073790 9 1 0 -0.122108 -1.068587 1.457703 10 1 0 -0.394867 -2.517377 0.380179 11 1 0 -0.391950 2.517744 0.380613 12 1 0 -0.120839 1.068436 1.457853 13 1 0 2.077957 1.234772 0.562525 14 1 0 1.469319 1.235114 -1.165651 15 1 0 2.076576 -1.237027 0.562602 16 1 0 1.468057 -1.236780 -1.165618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383023 0.000000 3 C 2.440829 1.407214 0.000000 4 C 2.874385 2.440822 1.383024 0.000000 5 C 3.024547 3.219145 2.900432 2.272410 0.000000 6 C 2.272465 2.900495 3.219183 3.024497 1.385953 7 H 2.131689 1.089098 2.145023 3.394049 4.031030 8 H 3.394057 2.145025 1.089098 2.131693 3.589670 9 H 1.084034 2.148723 2.761215 2.705150 2.973601 10 H 1.087308 2.144741 3.418395 3.956653 3.815826 11 H 3.956656 3.418393 2.144745 1.087308 2.753502 12 H 2.705122 2.761192 2.148717 1.084034 2.424891 13 H 3.676513 4.006532 3.545928 2.531992 1.086285 14 H 3.681850 3.512790 2.976815 2.539906 1.084193 15 H 2.532087 3.546000 4.006510 3.676345 2.146115 16 H 2.539887 2.976924 3.512944 3.681912 2.145091 6 7 8 9 10 6 C 0.000000 7 H 3.589762 0.000000 8 H 4.031094 2.426776 0.000000 9 H 2.424897 3.083329 3.833154 0.000000 10 H 2.753558 2.452010 4.269835 1.826046 0.000000 11 H 3.815785 4.269835 2.452021 3.754292 5.035122 12 H 2.973474 3.833133 3.083328 2.137024 3.754268 13 H 2.146117 4.929625 4.278099 3.308639 4.497414 14 H 2.145086 4.146111 3.345433 3.836882 4.466091 15 H 1.086285 4.278244 4.929636 2.379871 2.789373 16 H 1.084193 3.345584 4.146334 3.072250 2.738595 11 12 13 14 15 11 H 0.000000 12 H 1.826045 0.000000 13 H 2.789184 2.379912 0.000000 14 H 2.738686 3.072321 1.832221 0.000000 15 H 4.497227 3.308363 2.471800 3.076866 0.000000 16 H 4.466196 3.836823 3.076853 2.471894 1.832222 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 -0.447082 -1.437198 0.489543 2 6 0 -1.322907 -0.703553 -0.289846 3 6 0 -1.322852 0.703661 -0.289811 4 6 0 -0.446946 1.437186 0.489602 5 6 0 1.576887 0.692937 -0.227364 6 6 0 1.576893 -0.693016 -0.227264 7 1 0 -1.870808 -1.213291 -1.081116 8 1 0 -1.870719 1.213484 -1.081049 9 1 0 -0.126485 -1.068566 1.457251 10 1 0 -0.394353 -2.517565 0.378783 11 1 0 -0.394140 2.517557 0.378923 12 1 0 -0.126363 1.068458 1.457278 13 1 0 2.075743 1.235922 0.570336 14 1 0 1.473705 1.235836 -1.160150 15 1 0 2.075689 -1.235878 0.570557 16 1 0 1.473769 -1.236058 -1.159972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405240 3.4574034 2.2551176 ********************************************************************** 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 -- -10.18529 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00862 0.01958 0.09612 0.10979 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25000 0.29349 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43181 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 0.67235 0.67545 0.73022 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85459 0.86436 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98966 1.00752 1.05956 1.07026 Alpha virt. eigenvalues -- 1.11166 1.16091 1.23210 1.28854 1.38664 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52968 1.60923 1.61221 Alpha virt. eigenvalues -- 1.73966 1.76514 1.82981 1.92158 1.93229 Alpha virt. eigenvalues -- 1.96086 1.97568 1.99287 2.03553 2.05343 Alpha virt. eigenvalues -- 2.09034 2.13045 2.19535 2.19767 2.25202 Alpha virt. eigenvalues -- 2.27787 2.27838 2.43194 2.52857 2.57664 Alpha virt. eigenvalues -- 2.60461 2.60926 2.67138 2.70072 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12011 4.22893 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097600 0.564598 -0.043045 -0.030613 -0.014180 0.090526 2 C 0.564598 4.789056 0.546341 -0.043045 -0.022199 -0.013590 3 C -0.043045 0.546341 4.789061 0.564596 -0.013593 -0.022199 4 C -0.030613 -0.043045 0.564596 5.097600 0.090532 -0.014183 5 C -0.014180 -0.022199 -0.013593 0.090532 5.022934 0.570379 6 C 0.090526 -0.013590 -0.022199 -0.014183 0.570379 5.022939 7 H -0.059614 0.369500 -0.045299 0.006654 -0.000100 0.000601 8 H 0.006654 -0.045298 0.369500 -0.059615 0.000600 -0.000100 9 H 0.370662 -0.029610 -0.013393 0.005835 -0.006331 -0.013420 10 H 0.362274 -0.026901 0.005468 0.000390 0.000937 -0.004589 11 H 0.000390 0.005468 -0.026901 0.362273 -0.004590 0.000937 12 H 0.005835 -0.013393 -0.029610 0.370663 -0.013423 -0.006333 13 H 0.000867 0.000523 0.000309 -0.008619 0.376828 -0.038180 14 H 0.000600 0.000449 -0.002513 -0.006998 0.382178 -0.034304 15 H -0.008617 0.000309 0.000523 0.000867 -0.038181 0.376828 16 H -0.006997 -0.002514 0.000448 0.000600 -0.034303 0.382180 7 8 9 10 11 12 1 C -0.059614 0.006654 0.370662 0.362274 0.000390 0.005835 2 C 0.369500 -0.045298 -0.029610 -0.026901 0.005468 -0.013393 3 C -0.045299 0.369500 -0.013393 0.005468 -0.026901 -0.029610 4 C 0.006654 -0.059615 0.005835 0.000390 0.362273 0.370663 5 C -0.000100 0.000600 -0.006331 0.000937 -0.004590 -0.013423 6 C 0.000601 -0.000100 -0.013420 -0.004589 0.000937 -0.006333 7 H 0.617452 -0.008004 0.005451 -0.007313 -0.000159 -0.000012 8 H -0.008004 0.617451 -0.000012 -0.000159 -0.007313 0.005451 9 H 0.005451 -0.000012 0.564542 -0.043175 -0.000092 0.005134 10 H -0.007313 -0.000159 -0.043175 0.573355 -0.000007 -0.000092 11 H -0.000159 -0.007313 -0.000092 -0.000007 0.573356 -0.043175 12 H -0.000012 0.005451 0.005134 -0.000092 -0.043175 0.564545 13 H 0.000006 -0.000044 0.000432 -0.000025 0.000387 -0.002764 14 H -0.000006 0.000399 -0.000001 -0.000023 -0.000780 0.000916 15 H -0.000044 0.000006 -0.002764 0.000387 -0.000025 0.000433 16 H 0.000399 -0.000006 0.000916 -0.000780 -0.000023 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008617 -0.006997 2 C 0.000523 0.000449 0.000309 -0.002514 3 C 0.000309 -0.002513 0.000523 0.000448 4 C -0.008619 -0.006998 0.000867 0.000600 5 C 0.376828 0.382178 -0.038181 -0.034303 6 C -0.038180 -0.034304 0.376828 0.382180 7 H 0.000006 -0.000006 -0.000044 0.000399 8 H -0.000044 0.000399 0.000006 -0.000006 9 H 0.000432 -0.000001 -0.002764 0.000916 10 H -0.000025 -0.000023 0.000387 -0.000780 11 H 0.000387 -0.000780 -0.000025 -0.000023 12 H -0.002764 0.000916 0.000433 -0.000001 13 H 0.570622 -0.042363 -0.008119 0.004827 14 H -0.042363 0.553314 0.004827 -0.007938 15 H -0.008119 0.004827 0.570626 -0.042363 16 H 0.004827 -0.007938 -0.042363 0.553310 Mulliken atomic charges: 1 1 C -0.336939 2 C -0.079693 3 C -0.079694 4 C -0.336937 5 C -0.297488 6 C -0.297491 7 H 0.120489 8 H 0.120489 9 H 0.155824 10 H 0.140253 11 H 0.140254 12 H 0.155825 13 H 0.145315 14 H 0.152241 15 H 0.145308 16 H 0.152244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040862 2 C 0.040796 3 C 0.040795 4 C -0.040858 5 C 0.000068 6 C 0.000061 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.2274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6280 ZZ= -36.6993 XY= 0.0002 XZ= 2.5900 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0270 ZZ= 0.9557 XY= 0.0002 XZ= 2.5900 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6436 YYY= 0.0001 ZZZ= 0.1713 XYY= 1.1155 XXY= 0.0004 XXZ= -1.8796 XZZ= 1.1872 YZZ= -0.0002 YYZ= -1.1636 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2709 YYYY= -313.5958 ZZZZ= -102.5872 XXXY= 0.0010 XXXZ= 16.8178 YYYX= 0.0008 YYYZ= 0.0009 ZZZX= 2.7287 ZZZY= -0.0007 XXYY= -122.2998 XXZZ= -82.8285 YYZZ= -71.9612 XXYZ= 0.0001 YYXZ= 4.1436 ZZXY= -0.0002 N-N= 2.239746986665D+02 E-N=-9.900737648964D+02 KE= 2.321595019616D+02 1|1|UNPC-CHWS-LAP71|FTS|RB3LYP|6-31G(d)|C6H10|RL1210|15-Mar-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||cyclo o pt||0,1|C,-0.4465927913,-1.4369891074,0.4912036578|C,-1.3249916529,-0. 7028270573,-0.2847956374|C,-1.3241811103,0.7043868109,-0.2846786052|C, -0.4449135193,1.4373950577,0.4914293388|C,1.5757692446,0.6921034993,-0 .2332974465|C,1.5750314445,-0.6938492088,-0.2332779952|H,-1.8761813746 ,-1.2122230426,-1.073998137|H,-1.8747890645,1.214552294,-1.0737897708| H,-0.1221076804,-1.0685874433,1.4577027129|H,-0.3948668494,-2.51737683 35,0.380179375|H,-0.3919503793,2.5177440534,0.3806134909|H,-0.12083853 26,1.0684362109,1.4578532728|H,2.0779566327,1.2347722273,0.5625251525| H,1.4693192864,1.2351139697,-1.1656509485|H,2.0765761205,-1.2370272594 ,0.5626021734|H,1.4680572259,-1.236780171,-1.1656176336||Version=EM64W -G09RevC.01|State=1-A|HF=-234.5438966|RMSD=7.663e-009|RMSF=5.948e-006| Dipole=0.1549919,-0.0000689,0.0019604|Quadrupole=-2.2028199,1.5070291, 0.6957908,0.002003,1.9367423,-0.0010098|PG=C01 [X(C6H10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 7 minutes 46.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:23:35 2013. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: G:\computational labs\module 3\diels alder\rl_cyclooptdft.chk --------- cyclo opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4465927913,-1.4369891074,0.4912036578 C,0,-1.3249916529,-0.7028270573,-0.2847956374 C,0,-1.3241811103,0.7043868109,-0.2846786052 C,0,-0.4449135193,1.4373950577,0.4914293388 C,0,1.5757692446,0.6921034993,-0.2332974465 C,0,1.5750314445,-0.6938492088,-0.2332779952 H,0,-1.8761813746,-1.2122230426,-1.073998137 H,0,-1.8747890645,1.214552294,-1.0737897708 H,0,-0.1221076804,-1.0685874433,1.4577027129 H,0,-0.3948668494,-2.5173768335,0.380179375 H,0,-0.3919503793,2.5177440534,0.3806134909 H,0,-0.1208385326,1.0684362109,1.4578532728 H,0,2.0779566327,1.2347722273,0.5625251525 H,0,1.4693192864,1.2351139697,-1.1656509485 H,0,2.0765761205,-1.2370272594,0.5626021734 H,0,1.4680572259,-1.236780171,-1.1656176336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2725 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.084 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.5321 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.5399 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4072 calculate D2E/DX2 analytically ! ! R8 R(2,6) 2.9005 calculate D2E/DX2 analytically ! ! R9 R(2,7) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R11 R(3,5) 2.9004 calculate D2E/DX2 analytically ! ! R12 R(3,8) 1.0891 calculate D2E/DX2 analytically ! ! R13 R(4,5) 2.2724 calculate D2E/DX2 analytically ! ! R14 R(4,11) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(4,12) 1.084 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.532 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.5399 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.386 calculate D2E/DX2 analytically ! ! R19 R(5,11) 2.7535 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.4249 calculate D2E/DX2 analytically ! ! R21 R(5,13) 1.0863 calculate D2E/DX2 analytically ! ! R22 R(5,14) 1.0842 calculate D2E/DX2 analytically ! ! R23 R(6,9) 2.4249 calculate D2E/DX2 analytically ! ! R24 R(6,10) 2.7536 calculate D2E/DX2 analytically ! ! R25 R(6,15) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(6,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 120.6615 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 120.0253 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 127.358 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 94.0673 calculate D2E/DX2 analytically ! ! A5 A(9,1,10) 114.4865 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 69.4971 calculate D2E/DX2 analytically ! ! A7 A(9,1,16) 109.2178 calculate D2E/DX2 analytically ! ! A8 A(10,1,15) 91.9452 calculate D2E/DX2 analytically ! ! A9 A(10,1,16) 88.6164 calculate D2E/DX2 analytically ! ! A10 A(15,1,16) 42.3529 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 122.0342 calculate D2E/DX2 analytically ! ! A12 A(1,2,7) 118.6683 calculate D2E/DX2 analytically ! ! A13 A(3,2,6) 89.7896 calculate D2E/DX2 analytically ! ! A14 A(3,2,7) 117.9094 calculate D2E/DX2 analytically ! ! A15 A(6,2,7) 121.3546 calculate D2E/DX2 analytically ! ! A16 A(2,3,4) 122.0336 calculate D2E/DX2 analytically ! ! A17 A(2,3,5) 89.7904 calculate D2E/DX2 analytically ! ! A18 A(2,3,8) 117.9096 calculate D2E/DX2 analytically ! ! A19 A(4,3,8) 118.6686 calculate D2E/DX2 analytically ! ! A20 A(5,3,8) 121.3523 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 120.0256 calculate D2E/DX2 analytically ! ! A22 A(3,4,12) 120.6608 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 127.3592 calculate D2E/DX2 analytically ! ! A24 A(3,4,14) 94.0611 calculate D2E/DX2 analytically ! ! A25 A(11,4,12) 114.4864 calculate D2E/DX2 analytically ! ! A26 A(11,4,13) 91.9392 calculate D2E/DX2 analytically ! ! A27 A(11,4,14) 88.6206 calculate D2E/DX2 analytically ! ! A28 A(12,4,13) 69.5038 calculate D2E/DX2 analytically ! ! A29 A(12,4,14) 109.2214 calculate D2E/DX2 analytically ! ! A30 A(13,4,14) 42.3535 calculate D2E/DX2 analytically ! ! A31 A(3,5,6) 90.2122 calculate D2E/DX2 analytically ! ! A32 A(3,5,11) 44.4907 calculate D2E/DX2 analytically ! ! A33 A(3,5,12) 46.5398 calculate D2E/DX2 analytically ! ! A34 A(3,5,13) 118.2347 calculate D2E/DX2 analytically ! ! A35 A(3,5,14) 83.3662 calculate D2E/DX2 analytically ! ! A36 A(4,5,6) 109.1169 calculate D2E/DX2 analytically ! ! A37 A(6,5,11) 131.5016 calculate D2E/DX2 analytically ! ! A38 A(6,5,12) 98.906 calculate D2E/DX2 analytically ! ! A39 A(6,5,13) 119.9867 calculate D2E/DX2 analytically ! ! A40 A(6,5,14) 120.0531 calculate D2E/DX2 analytically ! ! A41 A(11,5,12) 40.6777 calculate D2E/DX2 analytically ! ! A42 A(11,5,13) 80.5496 calculate D2E/DX2 analytically ! ! A43 A(11,5,14) 77.8481 calculate D2E/DX2 analytically ! ! A44 A(12,5,13) 74.6325 calculate D2E/DX2 analytically ! ! A45 A(12,5,14) 116.9567 calculate D2E/DX2 analytically ! ! A46 A(13,5,14) 115.163 calculate D2E/DX2 analytically ! ! A47 A(1,6,5) 109.1169 calculate D2E/DX2 analytically ! ! A48 A(2,6,5) 90.2078 calculate D2E/DX2 analytically ! ! A49 A(2,6,9) 46.5391 calculate D2E/DX2 analytically ! ! A50 A(2,6,10) 44.4896 calculate D2E/DX2 analytically ! ! A51 A(2,6,15) 118.2355 calculate D2E/DX2 analytically ! ! A52 A(2,6,16) 83.369 calculate D2E/DX2 analytically ! ! A53 A(5,6,9) 98.9122 calculate D2E/DX2 analytically ! ! A54 A(5,6,10) 131.5006 calculate D2E/DX2 analytically ! ! A55 A(5,6,15) 119.9866 calculate D2E/DX2 analytically ! ! A56 A(5,6,16) 120.0536 calculate D2E/DX2 analytically ! ! A57 A(9,6,10) 40.677 calculate D2E/DX2 analytically ! ! A58 A(9,6,15) 74.6301 calculate D2E/DX2 analytically ! ! A59 A(9,6,16) 116.951 calculate D2E/DX2 analytically ! ! A60 A(10,6,15) 80.557 calculate D2E/DX2 analytically ! ! A61 A(10,6,16) 77.8404 calculate D2E/DX2 analytically ! ! A62 A(15,6,16) 115.1633 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 33.1414 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -160.5933 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -172.8113 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,7) -6.546 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) -53.4367 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) 112.8287 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -82.0586 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,7) 84.2068 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0013 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,5) 40.4317 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 166.3653 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -40.4278 calculate D2E/DX2 analytically ! ! D13 D(6,2,3,5) 0.0026 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,8) 125.9363 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -166.3636 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,5) -125.9332 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,8) 0.0005 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,5) -0.0055 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,9) 102.1167 calculate D2E/DX2 analytically ! ! D20 D(3,2,6,10) 160.3627 calculate D2E/DX2 analytically ! ! D21 D(3,2,6,15) 124.6925 calculate D2E/DX2 analytically ! ! D22 D(3,2,6,16) -120.2549 calculate D2E/DX2 analytically ! ! D23 D(7,2,6,5) 123.0797 calculate D2E/DX2 analytically ! ! D24 D(7,2,6,9) -134.798 calculate D2E/DX2 analytically ! ! D25 D(7,2,6,10) -76.552 calculate D2E/DX2 analytically ! ! D26 D(7,2,6,15) -112.2222 calculate D2E/DX2 analytically ! ! D27 D(7,2,6,16) 2.8303 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,11) 172.8129 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,12) -33.141 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,13) 53.4464 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,14) 82.0588 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,11) 6.5483 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,12) 160.5944 calculate D2E/DX2 analytically ! ! D34 D(8,3,4,13) -112.8182 calculate D2E/DX2 analytically ! ! D35 D(8,3,4,14) -84.2057 calculate D2E/DX2 analytically ! ! D36 D(2,3,5,6) -0.0055 calculate D2E/DX2 analytically ! ! D37 D(2,3,5,11) -160.3609 calculate D2E/DX2 analytically ! ! D38 D(2,3,5,12) -102.1148 calculate D2E/DX2 analytically ! ! D39 D(2,3,5,13) -124.7063 calculate D2E/DX2 analytically ! ! D40 D(2,3,5,14) 120.2429 calculate D2E/DX2 analytically ! ! D41 D(8,3,5,6) -123.0907 calculate D2E/DX2 analytically ! ! D42 D(8,3,5,11) 76.5539 calculate D2E/DX2 analytically ! ! D43 D(8,3,5,12) 134.8 calculate D2E/DX2 analytically ! ! D44 D(8,3,5,13) 112.2085 calculate D2E/DX2 analytically ! ! D45 D(8,3,5,14) -2.8423 calculate D2E/DX2 analytically ! ! D46 D(3,5,6,1) -20.7343 calculate D2E/DX2 analytically ! ! D47 D(3,5,6,2) 0.0027 calculate D2E/DX2 analytically ! ! D48 D(3,5,6,9) -45.9142 calculate D2E/DX2 analytically ! ! D49 D(3,5,6,10) -18.3198 calculate D2E/DX2 analytically ! ! D50 D(3,5,6,15) -123.2483 calculate D2E/DX2 analytically ! ! D51 D(3,5,6,16) 82.4572 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,1) 0.008 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,2) 20.745 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,9) -25.1719 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,10) 2.4225 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,15) -102.506 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,16) 103.1995 calculate D2E/DX2 analytically ! ! D58 D(11,5,6,1) -2.3992 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,2) 18.3378 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,9) -27.579 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,10) 0.0153 calculate D2E/DX2 analytically ! ! D62 D(11,5,6,15) -104.9132 calculate D2E/DX2 analytically ! ! D63 D(11,5,6,16) 100.7923 calculate D2E/DX2 analytically ! ! D64 D(12,5,6,1) 25.1852 calculate D2E/DX2 analytically ! ! D65 D(12,5,6,2) 45.9221 calculate D2E/DX2 analytically ! ! D66 D(12,5,6,9) 0.0053 calculate D2E/DX2 analytically ! ! D67 D(12,5,6,10) 27.5997 calculate D2E/DX2 analytically ! ! D68 D(12,5,6,15) -77.3289 calculate D2E/DX2 analytically ! ! D69 D(12,5,6,16) 128.3767 calculate D2E/DX2 analytically ! ! D70 D(13,5,6,1) 102.5187 calculate D2E/DX2 analytically ! ! D71 D(13,5,6,2) 123.2557 calculate D2E/DX2 analytically ! ! D72 D(13,5,6,9) 77.3389 calculate D2E/DX2 analytically ! ! D73 D(13,5,6,10) 104.9332 calculate D2E/DX2 analytically ! ! D74 D(13,5,6,15) 0.0047 calculate D2E/DX2 analytically ! ! D75 D(13,5,6,16) -154.2898 calculate D2E/DX2 analytically ! ! D76 D(14,5,6,1) -103.1882 calculate D2E/DX2 analytically ! ! D77 D(14,5,6,2) -82.4512 calculate D2E/DX2 analytically ! ! D78 D(14,5,6,9) -128.3681 calculate D2E/DX2 analytically ! ! D79 D(14,5,6,10) -100.7737 calculate D2E/DX2 analytically ! ! D80 D(14,5,6,15) 154.2977 calculate D2E/DX2 analytically ! ! D81 D(14,5,6,16) 0.0033 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 -0.446593 -1.436989 0.491204 2 6 0 -1.324992 -0.702827 -0.284796 3 6 0 -1.324181 0.704387 -0.284679 4 6 0 -0.444914 1.437395 0.491429 5 6 0 1.575769 0.692103 -0.233297 6 6 0 1.575031 -0.693849 -0.233278 7 1 0 -1.876181 -1.212223 -1.073998 8 1 0 -1.874789 1.214552 -1.073790 9 1 0 -0.122108 -1.068587 1.457703 10 1 0 -0.394867 -2.517377 0.380179 11 1 0 -0.391950 2.517744 0.380613 12 1 0 -0.120839 1.068436 1.457853 13 1 0 2.077957 1.234772 0.562525 14 1 0 1.469319 1.235114 -1.165651 15 1 0 2.076576 -1.237027 0.562602 16 1 0 1.468057 -1.236780 -1.165618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383023 0.000000 3 C 2.440829 1.407214 0.000000 4 C 2.874385 2.440822 1.383024 0.000000 5 C 3.024547 3.219145 2.900432 2.272410 0.000000 6 C 2.272465 2.900495 3.219183 3.024497 1.385953 7 H 2.131689 1.089098 2.145023 3.394049 4.031030 8 H 3.394057 2.145025 1.089098 2.131693 3.589670 9 H 1.084034 2.148723 2.761215 2.705150 2.973601 10 H 1.087308 2.144741 3.418395 3.956653 3.815826 11 H 3.956656 3.418393 2.144745 1.087308 2.753502 12 H 2.705122 2.761192 2.148717 1.084034 2.424891 13 H 3.676513 4.006532 3.545928 2.531992 1.086285 14 H 3.681850 3.512790 2.976815 2.539906 1.084193 15 H 2.532087 3.546000 4.006510 3.676345 2.146115 16 H 2.539887 2.976924 3.512944 3.681912 2.145091 6 7 8 9 10 6 C 0.000000 7 H 3.589762 0.000000 8 H 4.031094 2.426776 0.000000 9 H 2.424897 3.083329 3.833154 0.000000 10 H 2.753558 2.452010 4.269835 1.826046 0.000000 11 H 3.815785 4.269835 2.452021 3.754292 5.035122 12 H 2.973474 3.833133 3.083328 2.137024 3.754268 13 H 2.146117 4.929625 4.278099 3.308639 4.497414 14 H 2.145086 4.146111 3.345433 3.836882 4.466091 15 H 1.086285 4.278244 4.929636 2.379871 2.789373 16 H 1.084193 3.345584 4.146334 3.072250 2.738595 11 12 13 14 15 11 H 0.000000 12 H 1.826045 0.000000 13 H 2.789184 2.379912 0.000000 14 H 2.738686 3.072321 1.832221 0.000000 15 H 4.497227 3.308363 2.471800 3.076866 0.000000 16 H 4.466196 3.836823 3.076853 2.471894 1.832222 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 -0.447082 -1.437198 0.489543 2 6 0 -1.322907 -0.703553 -0.289846 3 6 0 -1.322852 0.703661 -0.289811 4 6 0 -0.446946 1.437186 0.489602 5 6 0 1.576887 0.692937 -0.227364 6 6 0 1.576893 -0.693016 -0.227264 7 1 0 -1.870808 -1.213291 -1.081116 8 1 0 -1.870719 1.213484 -1.081049 9 1 0 -0.126485 -1.068566 1.457251 10 1 0 -0.394353 -2.517565 0.378783 11 1 0 -0.394140 2.517557 0.378923 12 1 0 -0.126363 1.068458 1.457278 13 1 0 2.075743 1.235922 0.570336 14 1 0 1.473705 1.235836 -1.160150 15 1 0 2.075689 -1.235878 0.570557 16 1 0 1.473769 -1.236058 -1.159972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405240 3.4574034 2.2551176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 223.9746986665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: G:\computational labs\module 3\diels alder\rl_cyclooptdft.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=19757727. SCF Done: E(RB3LYP) = -234.543896556 A.U. after 1 cycles Convg = 0.2516D-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=19463127. 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 4.90D-05. 21 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= 1.79D-14 2.21D-08. Inverted reduced A of dimension 264 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 -- -10.18529 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17521 -0.80026 -0.73934 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45843 -0.42157 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00862 0.01958 0.09612 0.10979 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25000 0.29349 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43181 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 0.67235 0.67545 0.73022 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85459 0.86436 0.86463 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98966 1.00752 1.05956 1.07026 Alpha virt. eigenvalues -- 1.11166 1.16091 1.23210 1.28854 1.38664 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52968 1.60923 1.61221 Alpha virt. eigenvalues -- 1.73966 1.76514 1.82981 1.92158 1.93229 Alpha virt. eigenvalues -- 1.96086 1.97568 1.99287 2.03553 2.05343 Alpha virt. eigenvalues -- 2.09034 2.13045 2.19535 2.19767 2.25202 Alpha virt. eigenvalues -- 2.27787 2.27838 2.43194 2.52857 2.57664 Alpha virt. eigenvalues -- 2.60461 2.60926 2.67138 2.70072 2.87020 Alpha virt. eigenvalues -- 3.05005 4.12011 4.22893 4.27924 4.28733 Alpha virt. eigenvalues -- 4.43247 4.53693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097600 0.564598 -0.043045 -0.030613 -0.014180 0.090526 2 C 0.564598 4.789056 0.546341 -0.043045 -0.022199 -0.013590 3 C -0.043045 0.546341 4.789060 0.564596 -0.013593 -0.022199 4 C -0.030613 -0.043045 0.564596 5.097600 0.090532 -0.014183 5 C -0.014180 -0.022199 -0.013593 0.090532 5.022934 0.570379 6 C 0.090526 -0.013590 -0.022199 -0.014183 0.570379 5.022939 7 H -0.059614 0.369500 -0.045299 0.006654 -0.000100 0.000601 8 H 0.006654 -0.045298 0.369500 -0.059615 0.000600 -0.000100 9 H 0.370662 -0.029610 -0.013393 0.005835 -0.006331 -0.013420 10 H 0.362274 -0.026901 0.005468 0.000390 0.000937 -0.004589 11 H 0.000390 0.005468 -0.026901 0.362273 -0.004590 0.000937 12 H 0.005835 -0.013393 -0.029610 0.370663 -0.013423 -0.006333 13 H 0.000867 0.000523 0.000309 -0.008619 0.376828 -0.038180 14 H 0.000600 0.000449 -0.002513 -0.006998 0.382178 -0.034304 15 H -0.008617 0.000309 0.000523 0.000867 -0.038181 0.376828 16 H -0.006997 -0.002514 0.000448 0.000600 -0.034303 0.382180 7 8 9 10 11 12 1 C -0.059614 0.006654 0.370662 0.362274 0.000390 0.005835 2 C 0.369500 -0.045298 -0.029610 -0.026901 0.005468 -0.013393 3 C -0.045299 0.369500 -0.013393 0.005468 -0.026901 -0.029610 4 C 0.006654 -0.059615 0.005835 0.000390 0.362273 0.370663 5 C -0.000100 0.000600 -0.006331 0.000937 -0.004590 -0.013423 6 C 0.000601 -0.000100 -0.013420 -0.004589 0.000937 -0.006333 7 H 0.617452 -0.008004 0.005451 -0.007313 -0.000159 -0.000012 8 H -0.008004 0.617451 -0.000012 -0.000159 -0.007313 0.005451 9 H 0.005451 -0.000012 0.564542 -0.043175 -0.000092 0.005134 10 H -0.007313 -0.000159 -0.043175 0.573355 -0.000007 -0.000092 11 H -0.000159 -0.007313 -0.000092 -0.000007 0.573356 -0.043175 12 H -0.000012 0.005451 0.005134 -0.000092 -0.043175 0.564545 13 H 0.000006 -0.000044 0.000432 -0.000025 0.000387 -0.002764 14 H -0.000006 0.000399 -0.000001 -0.000023 -0.000780 0.000916 15 H -0.000044 0.000006 -0.002764 0.000387 -0.000025 0.000433 16 H 0.000399 -0.000006 0.000916 -0.000780 -0.000023 -0.000001 13 14 15 16 1 C 0.000867 0.000600 -0.008617 -0.006997 2 C 0.000523 0.000449 0.000309 -0.002514 3 C 0.000309 -0.002513 0.000523 0.000448 4 C -0.008619 -0.006998 0.000867 0.000600 5 C 0.376828 0.382178 -0.038181 -0.034303 6 C -0.038180 -0.034304 0.376828 0.382180 7 H 0.000006 -0.000006 -0.000044 0.000399 8 H -0.000044 0.000399 0.000006 -0.000006 9 H 0.000432 -0.000001 -0.002764 0.000916 10 H -0.000025 -0.000023 0.000387 -0.000780 11 H 0.000387 -0.000780 -0.000025 -0.000023 12 H -0.002764 0.000916 0.000433 -0.000001 13 H 0.570621 -0.042363 -0.008119 0.004827 14 H -0.042363 0.553314 0.004827 -0.007938 15 H -0.008119 0.004827 0.570626 -0.042363 16 H 0.004827 -0.007938 -0.042363 0.553310 Mulliken atomic charges: 1 1 C -0.336939 2 C -0.079693 3 C -0.079693 4 C -0.336936 5 C -0.297488 6 C -0.297491 7 H 0.120489 8 H 0.120489 9 H 0.155824 10 H 0.140253 11 H 0.140254 12 H 0.155825 13 H 0.145315 14 H 0.152241 15 H 0.145308 16 H 0.152244 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040862 2 C 0.040796 3 C 0.040795 4 C -0.040858 5 C 0.000068 6 C 0.000061 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.066996 2 C -0.060586 3 C -0.060596 4 C 0.067005 5 C -0.008351 6 C -0.008367 7 H 0.005075 8 H 0.005076 9 H -0.004454 10 H 0.002070 11 H 0.002072 12 H -0.004460 13 H 0.004358 14 H -0.005098 15 H 0.004348 16 H -0.005087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064612 2 C -0.055511 3 C -0.055520 4 C 0.064617 5 C -0.009091 6 C -0.009107 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.2275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3939 Y= 0.0000 Z= 0.0065 Tot= 0.3940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6280 ZZ= -36.6993 XY= 0.0002 XZ= 2.5900 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9827 YY= 2.0270 ZZ= 0.9557 XY= 0.0002 XZ= 2.5900 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6436 YYY= 0.0001 ZZZ= 0.1713 XYY= 1.1155 XXY= 0.0004 XXZ= -1.8796 XZZ= 1.1872 YZZ= -0.0002 YYZ= -1.1636 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2709 YYYY= -313.5958 ZZZZ= -102.5872 XXXY= 0.0010 XXXZ= 16.8178 YYYX= 0.0008 YYYZ= 0.0009 ZZZX= 2.7287 ZZZY= -0.0007 XXYY= -122.2998 XXZZ= -82.8285 YYZZ= -71.9612 XXYZ= 0.0001 YYXZ= 4.1436 ZZXY= -0.0002 N-N= 2.239746986665D+02 E-N=-9.900737642793D+02 KE= 2.321595017816D+02 Exact polarizability: 76.080 0.000 80.749 6.789 0.000 50.528 Approx polarizability: 130.587 -0.001 137.844 12.380 -0.001 74.223 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 --- -524.8249 -6.5622 -0.0006 0.0004 0.0007 10.4752 Low frequencies --- 19.7832 135.8547 203.7857 ****** 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 -- -524.8246 135.8002 203.7726 Red. masses -- 8.2381 2.1665 3.9495 Frc consts -- 1.3369 0.0235 0.0966 IR Inten -- 5.8006 0.7227 0.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.09 0.06 0.05 0.22 0.12 -0.11 2 6 0.01 0.07 -0.02 0.02 -0.02 0.04 0.10 0.05 -0.06 3 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.10 0.05 0.06 4 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 -0.22 0.12 0.11 5 6 -0.38 0.10 0.12 0.09 -0.05 0.16 0.06 -0.16 -0.12 6 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 -0.06 -0.16 0.12 7 1 -0.09 -0.01 0.09 0.03 -0.09 0.08 0.20 0.04 -0.13 8 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 -0.20 0.04 0.13 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 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 -0.31 0.13 0.15 12 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 0.07 0.01 13 1 0.09 -0.05 -0.06 0.06 -0.29 0.35 0.04 -0.02 -0.21 14 1 0.13 -0.04 -0.02 0.21 0.20 0.29 -0.08 -0.29 -0.18 15 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 -0.04 -0.02 0.21 16 1 0.13 0.04 -0.02 -0.21 0.20 -0.29 0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4677 377.0899 404.6589 Red. masses -- 2.7216 2.5728 2.8928 Frc consts -- 0.1298 0.2156 0.2791 IR Inten -- 0.3303 0.1088 2.3322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 -0.04 -0.04 0.02 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 -0.06 -0.05 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 -0.06 0.05 4 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 0.04 -0.04 -0.02 5 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 0.10 -0.07 6 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 0.10 0.07 7 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 0.14 -0.02 -0.16 8 1 0.37 0.03 -0.22 -0.15 0.12 0.06 -0.14 -0.02 0.16 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 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 -0.12 -0.02 0.07 12 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 0.29 -0.09 -0.13 13 1 0.01 0.00 -0.14 0.04 0.01 0.01 0.31 0.04 -0.07 14 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 0.35 0.08 -0.09 15 1 0.01 0.00 -0.14 0.04 -0.01 0.01 -0.31 0.04 0.07 16 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 -0.35 0.08 0.09 7 8 9 A A A Frequencies -- 490.4794 591.2466 624.0001 Red. masses -- 2.5094 2.0018 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6213 0.0136 1.6089 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 3 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 4 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 5 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 6 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 7 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 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 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 12 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 13 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 15 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8115 782.4748 815.2085 Red. masses -- 1.2073 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2182 0.5086 0.1688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.02 2 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 3 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 4 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.02 5 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 6 6 0.02 0.00 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 7 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 8 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 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 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 12 1 -0.19 0.11 0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 13 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.34 0.14 0.09 14 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 15 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 16 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2762 910.3048 951.6271 Red. masses -- 1.0297 1.1534 1.3762 Frc consts -- 0.4438 0.5631 0.7343 IR Inten -- 0.2465 13.8126 17.0382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 2 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 3 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 4 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 5 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 6 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 7 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 8 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 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 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 12 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 13 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 14 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 15 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 16 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5227 984.5716 992.4977 Red. masses -- 1.2872 1.3177 1.1327 Frc consts -- 0.7158 0.7526 0.6574 IR Inten -- 0.1572 2.8394 1.9887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.03 -0.01 0.02 2 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 3 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 4 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.03 -0.01 -0.02 5 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 0.00 0.04 6 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 0.00 -0.04 7 1 -0.30 -0.07 0.16 0.25 0.04 -0.18 0.12 -0.01 -0.06 8 1 -0.30 0.07 0.16 -0.25 0.04 0.18 -0.12 -0.01 0.06 9 1 -0.20 0.06 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 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.14 0.01 0.05 12 1 -0.20 -0.06 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 13 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.30 0.05 -0.16 14 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 15 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.30 0.05 0.16 16 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9576 1016.8482 1110.3244 Red. masses -- 1.1860 1.1253 1.6493 Frc consts -- 0.7141 0.6856 1.1980 IR Inten -- 27.9052 5.3521 1.4913 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 2 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 3 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 4 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 5 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 6 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 7 1 -0.08 0.07 0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 8 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 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 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 12 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 13 1 -0.28 0.09 0.11 -0.22 0.03 0.10 0.08 -0.04 -0.03 14 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.04 -0.02 15 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.08 0.04 -0.03 16 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 22 23 24 A A A Frequencies -- 1114.6252 1255.4726 1260.5526 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6787 IR Inten -- 0.4970 0.0408 0.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.05 2 6 0.02 0.08 0.05 -0.01 0.00 -0.02 -0.04 0.04 -0.04 3 6 -0.02 0.08 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 4 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 6 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.16 0.00 7 1 -0.12 0.32 -0.02 -0.06 0.09 -0.05 -0.09 0.26 -0.15 8 1 0.12 0.32 0.02 0.06 0.09 0.05 -0.09 -0.26 -0.15 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 1 -0.38 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 12 1 0.22 0.21 0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 13 1 0.01 -0.01 0.00 -0.14 0.45 -0.08 -0.07 0.36 -0.06 14 1 0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 0.37 0.10 15 1 -0.01 -0.01 0.00 0.14 0.45 0.08 -0.07 -0.36 -0.06 16 1 -0.01 0.00 0.00 -0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3949 1326.9603 1454.9815 Red. masses -- 1.4706 1.5033 1.2176 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5199 0.8185 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.06 3 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 4 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 5 6 -0.01 0.00 -0.02 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.02 0.01 0.09 0.00 0.00 0.00 0.00 7 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 8 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 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 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 12 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 13 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 14 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 0.01 0.00 0.00 15 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 16 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4541 1514.3164 1567.9761 Red. masses -- 1.1082 1.6327 1.4341 Frc consts -- 1.4544 2.2060 2.0773 IR Inten -- 1.1769 6.8611 2.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.04 2 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 4 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 5 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 7 1 0.00 -0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 8 1 0.00 -0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 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 -0.25 11 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.25 12 1 0.01 0.00 0.00 0.08 0.30 0.05 -0.03 -0.32 -0.09 13 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 -0.03 -0.27 0.27 14 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 -0.18 -0.27 -0.20 15 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 16 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4970 1617.3363 3152.7703 Red. masses -- 2.4787 2.3659 1.0816 Frc consts -- 3.8019 3.6462 6.3341 IR Inten -- 1.3579 0.6242 4.0194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.10 0.10 -0.10 0.00 0.01 0.00 2 6 0.06 -0.16 0.04 0.11 -0.10 0.11 -0.03 -0.03 -0.04 3 6 0.06 0.16 0.04 -0.11 -0.10 -0.11 0.03 -0.03 0.04 4 6 -0.06 -0.09 -0.06 0.10 0.10 0.10 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.14 -0.05 -0.09 0.37 -0.04 0.34 0.31 0.49 8 1 -0.10 -0.14 -0.05 0.09 0.37 0.04 -0.34 0.31 -0.49 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 1 0.07 -0.07 0.22 -0.16 0.08 -0.33 -0.01 -0.20 0.02 12 1 0.06 0.36 0.07 -0.06 -0.38 -0.03 -0.02 0.03 -0.06 13 1 0.04 -0.21 0.23 -0.01 0.00 0.01 0.02 0.02 0.03 14 1 -0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 15 1 0.04 0.21 0.23 0.01 0.00 -0.01 -0.02 0.02 -0.03 16 1 -0.11 0.22 -0.21 0.01 0.00 0.00 0.00 0.01 0.02 34 35 36 A A A Frequencies -- 3162.2280 3163.1360 3170.4199 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2064 6.2760 6.2875 IR Inten -- 2.9826 23.2717 26.8981 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 3 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 4 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 5 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 6 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 7 1 0.05 0.05 0.07 -0.19 -0.18 -0.28 0.08 0.07 0.12 8 1 -0.05 0.05 -0.07 -0.19 0.18 -0.28 -0.08 0.07 -0.12 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 1 0.01 0.15 -0.02 -0.02 -0.48 0.06 0.02 0.51 -0.06 12 1 0.04 -0.05 0.13 -0.10 0.12 -0.29 0.12 -0.15 0.35 13 1 -0.24 -0.27 -0.41 0.03 0.04 0.06 0.08 0.09 0.14 14 1 0.05 -0.19 0.34 -0.01 0.03 -0.05 -0.02 0.07 -0.12 15 1 0.24 -0.27 0.41 0.03 -0.04 0.06 -0.08 0.09 -0.14 16 1 -0.05 -0.19 -0.34 -0.01 -0.03 -0.05 0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4502 3177.4631 3239.0942 Red. masses -- 1.0666 1.0829 1.1144 Frc consts -- 6.3328 6.4420 6.8886 IR Inten -- 10.6872 7.4792 1.0773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 2 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 7 1 0.10 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 8 1 0.10 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -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 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.02 12 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 13 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 14 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 15 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 16 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.6836 3247.1602 3263.4455 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9125 6.9208 7.0076 IR Inten -- 8.1865 15.9427 22.2499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 6 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 7 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 8 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -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 0.43 0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 11 1 -0.03 -0.43 0.04 0.02 0.38 -0.03 0.00 0.05 0.00 12 1 0.17 -0.19 0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 13 1 -0.02 -0.02 -0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 14 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 15 1 -0.02 0.02 -0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 415.78879 521.99324 800.28696 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) 0.20831 0.16593 0.10823 Rotational constants (GHZ): 4.34052 3.45740 2.25512 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.0 (Joules/Mol) 88.21081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.18 409.29 542.55 582.21 (Kelvin) 705.69 850.67 897.80 1002.56 1125.81 1172.90 1230.55 1309.72 1369.18 1397.80 1416.58 1427.98 1454.54 1463.02 1597.51 1603.70 1806.34 1813.65 1843.64 1909.20 2093.39 2147.31 2178.76 2255.97 2321.46 2326.98 4536.13 4549.74 4551.04 4561.52 4567.32 4571.65 4660.33 4668.37 4671.93 4695.36 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146990 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 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 0.872818D-51 -51.059076 -117.567868 Total V=0 0.397940D+14 13.599818 31.314738 Vib (Bot) 0.200165D-63 -63.698612 -146.671474 Vib (Bot) 1 0.149899D+01 0.175798 0.404790 Vib (Bot) 2 0.977096D+00 -0.010063 -0.023171 Vib (Bot) 3 0.674262D+00 -0.171171 -0.394136 Vib (Bot) 4 0.480449D+00 -0.318352 -0.733034 Vib (Bot) 5 0.438954D+00 -0.357581 -0.823361 Vib (Bot) 6 0.337907D+00 -0.471202 -1.084983 Vib (Bot) 7 0.254822D+00 -0.593764 -1.367191 Vib (V=0) 0.912605D+01 0.960283 2.211132 Vib (V=0) 1 0.208018D+01 0.318100 0.732453 Vib (V=0) 2 0.159760D+01 0.203467 0.468500 Vib (V=0) 3 0.133942D+01 0.126918 0.292238 Vib (V=0) 4 0.119342D+01 0.076793 0.176823 Vib (V=0) 5 0.116534D+01 0.066454 0.153015 Vib (V=0) 6 0.110347D+01 0.042762 0.098464 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149189D+06 5.173738 11.912972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013024 -0.000004500 0.000013287 2 6 -0.000007129 0.000005316 -0.000003400 3 6 -0.000007006 -0.000005971 -0.000003205 4 6 -0.000013411 0.000004504 0.000013049 5 6 0.000013059 -0.000009478 -0.000006273 6 6 0.000012510 0.000009367 -0.000008686 7 1 0.000003095 0.000001329 0.000002539 8 1 0.000002990 -0.000001376 0.000002599 9 1 0.000001375 -0.000000044 -0.000004392 10 1 0.000005119 0.000000801 -0.000001297 11 1 0.000005019 -0.000000639 -0.000001840 12 1 0.000001696 0.000000743 -0.000003924 13 1 -0.000002341 0.000000859 -0.000001019 14 1 0.000000225 -0.000000622 0.000001807 15 1 -0.000001594 -0.000001202 -0.000001365 16 1 -0.000000582 0.000000913 0.000002120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013411 RMS 0.000005946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007308 RMS 0.000001444 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 0.00867 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 --- 0.07777 0.09474 0.10619 0.25360 0.25815 Eigenvalues --- 0.28082 0.28217 0.28745 0.29349 0.30037 Eigenvalues --- 0.30160 0.32403 0.34985 0.35298 0.36680 Eigenvalues --- 0.37972 0.49624 Eigenvectors required to have negative eigenvalues: R13 R2 R19 R24 R11 1 0.33903 0.33901 0.24779 0.24778 0.18329 R8 R5 R16 R17 R6 1 0.18328 0.17774 0.17772 0.17107 0.17103 Angle between quadratic step and forces= 96.22 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61354 0.00000 0.00000 0.00005 0.00005 2.61359 R2 4.29434 0.00000 0.00000 -0.00028 -0.00028 4.29405 R3 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R4 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R5 4.78495 0.00000 0.00000 -0.00026 -0.00026 4.78469 R6 4.79969 0.00000 0.00000 -0.00003 -0.00003 4.79966 R7 2.65925 0.00000 0.00000 -0.00005 -0.00005 2.65920 R8 5.48114 0.00000 0.00000 -0.00017 -0.00017 5.48097 R9 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R10 2.61354 0.00000 0.00000 0.00005 0.00005 2.61358 R11 5.48102 0.00000 0.00000 -0.00004 -0.00004 5.48098 R12 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R13 4.29423 0.00000 0.00000 -0.00018 -0.00018 4.29406 R14 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R15 2.04853 0.00000 0.00000 -0.00001 -0.00001 2.04852 R16 4.78477 0.00000 0.00000 -0.00008 -0.00008 4.78469 R17 4.79973 0.00000 0.00000 -0.00006 -0.00006 4.79966 R18 2.61907 -0.00001 0.00000 0.00004 0.00004 2.61911 R19 5.20336 0.00000 0.00000 -0.00032 -0.00032 5.20305 R20 4.58238 0.00000 0.00000 -0.00006 -0.00006 4.58232 R21 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R22 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 R23 4.58239 0.00000 0.00000 -0.00007 -0.00007 4.58232 R24 5.20347 0.00000 0.00000 -0.00043 -0.00043 5.20304 R25 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R26 2.04883 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A2 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A3 2.22282 0.00000 0.00000 0.00006 0.00006 2.22288 A4 1.64178 0.00000 0.00000 -0.00002 -0.00002 1.64176 A5 1.99817 0.00000 0.00000 -0.00001 -0.00001 1.99816 A6 1.21295 0.00000 0.00000 0.00013 0.00013 1.21308 A7 1.90621 0.00000 0.00000 0.00011 0.00011 1.90632 A8 1.60475 0.00000 0.00000 -0.00015 -0.00015 1.60460 A9 1.54665 0.00000 0.00000 -0.00006 -0.00006 1.54659 A10 0.73920 0.00000 0.00000 0.00002 0.00002 0.73921 A11 2.12990 0.00000 0.00000 -0.00003 -0.00003 2.12987 A12 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A13 1.56712 0.00000 0.00000 0.00002 0.00002 1.56714 A14 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A15 2.11804 0.00000 0.00000 -0.00006 -0.00006 2.11798 A16 2.12989 0.00000 0.00000 -0.00002 -0.00002 2.12987 A17 1.56714 0.00000 0.00000 0.00000 0.00000 1.56714 A18 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A19 2.07116 0.00000 0.00000 -0.00001 -0.00001 2.07115 A20 2.11800 0.00000 0.00000 -0.00002 -0.00002 2.11798 A21 2.09484 0.00000 0.00000 0.00001 0.00001 2.09485 A22 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10592 A23 2.22284 0.00000 0.00000 0.00004 0.00004 2.22288 A24 1.64168 0.00000 0.00000 0.00009 0.00009 1.64176 A25 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A26 1.60464 0.00000 0.00000 -0.00004 -0.00004 1.60460 A27 1.54672 0.00000 0.00000 -0.00014 -0.00014 1.54659 A28 1.21307 0.00000 0.00000 0.00001 0.00001 1.21308 A29 1.90627 0.00000 0.00000 0.00005 0.00005 1.90632 A30 0.73921 0.00000 0.00000 0.00000 0.00000 0.73921 A31 1.57450 0.00000 0.00000 -0.00005 -0.00005 1.57445 A32 0.77651 0.00000 0.00000 0.00003 0.00003 0.77654 A33 0.81227 0.00000 0.00000 0.00001 0.00001 0.81229 A34 2.06358 0.00000 0.00000 0.00004 0.00004 2.06363 A35 1.45502 0.00000 0.00000 0.00010 0.00010 1.45512 A36 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A37 2.29514 0.00000 0.00000 0.00003 0.00003 2.29517 A38 1.72623 0.00000 0.00000 0.00005 0.00005 1.72628 A39 2.09416 0.00000 0.00000 -0.00001 -0.00001 2.09416 A40 2.09532 0.00000 0.00000 -0.00001 -0.00001 2.09531 A41 0.70996 0.00000 0.00000 0.00003 0.00003 0.70999 A42 1.40586 0.00000 0.00000 0.00007 0.00007 1.40592 A43 1.35871 0.00000 0.00000 -0.00001 -0.00001 1.35869 A44 1.30258 0.00000 0.00000 0.00000 0.00000 1.30258 A45 2.04128 0.00000 0.00000 0.00005 0.00005 2.04133 A46 2.00997 0.00000 0.00000 -0.00002 -0.00002 2.00995 A47 1.90445 0.00000 0.00000 0.00000 0.00000 1.90445 A48 1.57442 0.00000 0.00000 0.00003 0.00003 1.57445 A49 0.81226 0.00000 0.00000 0.00003 0.00003 0.81229 A50 0.77649 0.00000 0.00000 0.00005 0.00005 0.77654 A51 2.06360 0.00000 0.00000 0.00003 0.00003 2.06363 A52 1.45506 0.00000 0.00000 0.00005 0.00005 1.45512 A53 1.72634 0.00000 0.00000 -0.00006 -0.00006 1.72628 A54 2.29512 0.00000 0.00000 0.00005 0.00005 2.29517 A55 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A56 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A57 0.70995 0.00000 0.00000 0.00005 0.00005 0.70999 A58 1.30254 0.00000 0.00000 0.00004 0.00004 1.30258 A59 2.04118 0.00000 0.00000 0.00015 0.00015 2.04133 A60 1.40598 0.00000 0.00000 -0.00006 -0.00006 1.40592 A61 1.35857 0.00000 0.00000 0.00012 0.00012 1.35870 A62 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 D1 0.57843 0.00000 0.00000 0.00012 0.00012 0.57854 D2 -2.80288 0.00000 0.00000 0.00004 0.00004 -2.80285 D3 -3.01613 0.00000 0.00000 0.00009 0.00009 -3.01604 D4 -0.11425 0.00000 0.00000 0.00001 0.00001 -0.11424 D5 -0.93265 0.00000 0.00000 -0.00008 -0.00008 -0.93272 D6 1.96923 0.00000 0.00000 -0.00016 -0.00016 1.96907 D7 -1.43219 0.00000 0.00000 0.00000 0.00000 -1.43219 D8 1.46969 0.00000 0.00000 -0.00008 -0.00008 1.46961 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 0.70567 0.00000 0.00000 -0.00008 -0.00008 0.70559 D11 2.90362 0.00000 0.00000 -0.00009 -0.00009 2.90353 D12 -0.70560 0.00000 0.00000 0.00001 0.00001 -0.70559 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 2.19800 0.00000 0.00000 -0.00006 -0.00006 2.19794 D15 -2.90359 0.00000 0.00000 0.00006 0.00006 -2.90353 D16 -2.19795 0.00000 0.00000 0.00001 0.00001 -2.19794 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D19 1.78227 0.00000 0.00000 -0.00002 -0.00002 1.78225 D20 2.79886 0.00000 0.00000 0.00000 0.00000 2.79886 D21 2.17630 0.00000 0.00000 0.00012 0.00012 2.17642 D22 -2.09884 0.00000 0.00000 0.00013 0.00013 -2.09872 D23 2.14815 0.00000 0.00000 0.00011 0.00011 2.14826 D24 -2.35267 0.00000 0.00000 -0.00001 -0.00001 -2.35268 D25 -1.33608 0.00000 0.00000 0.00002 0.00002 -1.33607 D26 -1.95865 0.00000 0.00000 0.00014 0.00014 -1.95851 D27 0.04940 0.00000 0.00000 0.00014 0.00014 0.04954 D28 3.01615 0.00000 0.00000 -0.00011 -0.00011 3.01604 D29 -0.57842 0.00000 0.00000 -0.00012 -0.00012 -0.57854 D30 0.93282 0.00000 0.00000 -0.00010 -0.00010 0.93272 D31 1.43220 0.00000 0.00000 -0.00001 -0.00001 1.43219 D32 0.11429 0.00000 0.00000 -0.00005 -0.00005 0.11424 D33 2.80290 0.00000 0.00000 -0.00005 -0.00005 2.80285 D34 -1.96905 0.00000 0.00000 -0.00003 -0.00003 -1.96908 D35 -1.46967 0.00000 0.00000 0.00006 0.00006 -1.46961 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 -2.79883 0.00000 0.00000 -0.00004 -0.00004 -2.79886 D38 -1.78224 0.00000 0.00000 -0.00001 -0.00001 -1.78225 D39 -2.17654 0.00000 0.00000 0.00012 0.00012 -2.17641 D40 2.09864 0.00000 0.00000 0.00008 0.00008 2.09872 D41 -2.14834 0.00000 0.00000 0.00009 0.00009 -2.14825 D42 1.33612 0.00000 0.00000 -0.00005 -0.00005 1.33607 D43 2.35270 0.00000 0.00000 -0.00002 -0.00002 2.35268 D44 1.95841 0.00000 0.00000 0.00011 0.00011 1.95852 D45 -0.04961 0.00000 0.00000 0.00007 0.00007 -0.04954 D46 -0.36188 0.00000 0.00000 -0.00011 -0.00011 -0.36199 D47 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D48 -0.80135 0.00000 0.00000 -0.00009 -0.00009 -0.80145 D49 -0.31974 0.00000 0.00000 -0.00017 -0.00017 -0.31991 D50 -2.15109 0.00000 0.00000 -0.00010 -0.00010 -2.15119 D51 1.43915 0.00000 0.00000 0.00004 0.00004 1.43919 D52 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D53 0.36207 0.00000 0.00000 -0.00008 -0.00008 0.36199 D54 -0.43933 0.00000 0.00000 -0.00012 -0.00012 -0.43946 D55 0.04228 0.00000 0.00000 -0.00020 -0.00020 0.04208 D56 -1.78907 0.00000 0.00000 -0.00014 -0.00014 -1.78920 D57 1.80117 0.00000 0.00000 0.00000 0.00000 1.80117 D58 -0.04187 0.00000 0.00000 -0.00021 -0.00021 -0.04209 D59 0.32006 0.00000 0.00000 -0.00015 -0.00015 0.31990 D60 -0.48135 0.00000 0.00000 -0.00020 -0.00020 -0.48154 D61 0.00027 0.00000 0.00000 -0.00027 -0.00027 -0.00001 D62 -1.83108 0.00000 0.00000 -0.00021 -0.00021 -1.83129 D63 1.75916 0.00000 0.00000 -0.00007 -0.00007 1.75909 D64 0.43956 0.00000 0.00000 -0.00011 -0.00011 0.43945 D65 0.80149 0.00000 0.00000 -0.00005 -0.00005 0.80144 D66 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D67 0.48171 0.00000 0.00000 -0.00017 -0.00017 0.48153 D68 -1.34964 0.00000 0.00000 -0.00011 -0.00011 -1.34975 D69 2.24060 0.00000 0.00000 0.00003 0.00003 2.24063 D70 1.78929 0.00000 0.00000 -0.00009 -0.00009 1.78920 D71 2.15122 0.00000 0.00000 -0.00003 -0.00003 2.15119 D72 1.34982 0.00000 0.00000 -0.00007 -0.00007 1.34975 D73 1.83143 0.00000 0.00000 -0.00015 -0.00015 1.83128 D74 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D75 -2.69286 0.00000 0.00000 0.00006 0.00006 -2.69281 D76 -1.80097 0.00000 0.00000 -0.00020 -0.00020 -1.80118 D77 -1.43905 0.00000 0.00000 -0.00014 -0.00014 -1.43919 D78 -2.24045 0.00000 0.00000 -0.00019 -0.00019 -2.24063 D79 -1.75883 0.00000 0.00000 -0.00026 -0.00026 -1.75910 D80 2.69300 0.00000 0.00000 -0.00020 -0.00020 2.69281 D81 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy= 1.328707D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2725 -DE/DX = 0.0 ! ! R3 R(1,9) 1.084 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0873 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5321 -DE/DX = 0.0 ! ! R6 R(1,16) 2.5399 -DE/DX = 0.0 ! ! R7 R(2,3) 1.4072 -DE/DX = 0.0 ! ! R8 R(2,6) 2.9005 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,4) 1.383 -DE/DX = 0.0 ! ! R11 R(3,5) 2.9004 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0891 -DE/DX = 0.0 ! ! R13 R(4,5) 2.2724 -DE/DX = 0.0 ! ! R14 R(4,11) 1.0873 -DE/DX = 0.0 ! ! R15 R(4,12) 1.084 -DE/DX = 0.0 ! ! R16 R(4,13) 2.532 -DE/DX = 0.0 ! ! R17 R(4,14) 2.5399 -DE/DX = 0.0 ! ! R18 R(5,6) 1.386 -DE/DX = 0.0 ! ! R19 R(5,11) 2.7535 -DE/DX = 0.0 ! ! R20 R(5,12) 2.4249 -DE/DX = 0.0 ! ! R21 R(5,13) 1.0863 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0842 -DE/DX = 0.0 ! ! R23 R(6,9) 2.4249 -DE/DX = 0.0 ! ! R24 R(6,10) 2.7536 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0863 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.6615 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0253 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.358 -DE/DX = 0.0 ! ! A4 A(2,1,16) 94.0673 -DE/DX = 0.0 ! ! A5 A(9,1,10) 114.4865 -DE/DX = 0.0 ! ! A6 A(9,1,15) 69.4971 -DE/DX = 0.0 ! ! A7 A(9,1,16) 109.2178 -DE/DX = 0.0 ! ! A8 A(10,1,15) 91.9452 -DE/DX = 0.0 ! ! A9 A(10,1,16) 88.6164 -DE/DX = 0.0 ! ! A10 A(15,1,16) 42.3529 -DE/DX = 0.0 ! ! A11 A(1,2,3) 122.0342 -DE/DX = 0.0 ! ! A12 A(1,2,7) 118.6683 -DE/DX = 0.0 ! ! A13 A(3,2,6) 89.7896 -DE/DX = 0.0 ! ! A14 A(3,2,7) 117.9094 -DE/DX = 0.0 ! ! A15 A(6,2,7) 121.3546 -DE/DX = 0.0 ! ! A16 A(2,3,4) 122.0336 -DE/DX = 0.0 ! ! A17 A(2,3,5) 89.7904 -DE/DX = 0.0 ! ! A18 A(2,3,8) 117.9096 -DE/DX = 0.0 ! ! A19 A(4,3,8) 118.6686 -DE/DX = 0.0 ! ! A20 A(5,3,8) 121.3523 -DE/DX = 0.0 ! ! A21 A(3,4,11) 120.0256 -DE/DX = 0.0 ! ! A22 A(3,4,12) 120.6608 -DE/DX = 0.0 ! ! A23 A(3,4,13) 127.3592 -DE/DX = 0.0 ! ! A24 A(3,4,14) 94.0611 -DE/DX = 0.0 ! ! A25 A(11,4,12) 114.4864 -DE/DX = 0.0 ! ! A26 A(11,4,13) 91.9392 -DE/DX = 0.0 ! ! A27 A(11,4,14) 88.6206 -DE/DX = 0.0 ! ! A28 A(12,4,13) 69.5038 -DE/DX = 0.0 ! ! A29 A(12,4,14) 109.2214 -DE/DX = 0.0 ! ! A30 A(13,4,14) 42.3535 -DE/DX = 0.0 ! ! A31 A(3,5,6) 90.2122 -DE/DX = 0.0 ! ! A32 A(3,5,11) 44.4907 -DE/DX = 0.0 ! ! A33 A(3,5,12) 46.5398 -DE/DX = 0.0 ! ! A34 A(3,5,13) 118.2347 -DE/DX = 0.0 ! ! A35 A(3,5,14) 83.3662 -DE/DX = 0.0 ! ! A36 A(4,5,6) 109.1169 -DE/DX = 0.0 ! ! A37 A(6,5,11) 131.5016 -DE/DX = 0.0 ! ! A38 A(6,5,12) 98.906 -DE/DX = 0.0 ! ! A39 A(6,5,13) 119.9867 -DE/DX = 0.0 ! ! A40 A(6,5,14) 120.0531 -DE/DX = 0.0 ! ! A41 A(11,5,12) 40.6777 -DE/DX = 0.0 ! ! A42 A(11,5,13) 80.5496 -DE/DX = 0.0 ! ! A43 A(11,5,14) 77.8481 -DE/DX = 0.0 ! ! A44 A(12,5,13) 74.6325 -DE/DX = 0.0 ! ! A45 A(12,5,14) 116.9567 -DE/DX = 0.0 ! ! A46 A(13,5,14) 115.163 -DE/DX = 0.0 ! ! A47 A(1,6,5) 109.1169 -DE/DX = 0.0 ! ! A48 A(2,6,5) 90.2078 -DE/DX = 0.0 ! ! A49 A(2,6,9) 46.5391 -DE/DX = 0.0 ! ! A50 A(2,6,10) 44.4896 -DE/DX = 0.0 ! ! A51 A(2,6,15) 118.2355 -DE/DX = 0.0 ! ! A52 A(2,6,16) 83.369 -DE/DX = 0.0 ! ! A53 A(5,6,9) 98.9122 -DE/DX = 0.0 ! ! A54 A(5,6,10) 131.5006 -DE/DX = 0.0 ! ! A55 A(5,6,15) 119.9866 -DE/DX = 0.0 ! ! A56 A(5,6,16) 120.0536 -DE/DX = 0.0 ! ! A57 A(9,6,10) 40.677 -DE/DX = 0.0 ! ! A58 A(9,6,15) 74.6301 -DE/DX = 0.0 ! ! A59 A(9,6,16) 116.951 -DE/DX = 0.0 ! ! A60 A(10,6,15) 80.557 -DE/DX = 0.0 ! ! A61 A(10,6,16) 77.8404 -DE/DX = 0.0 ! ! A62 A(15,6,16) 115.1633 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.1414 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.5933 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -172.8113 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -6.546 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -53.4367 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) 112.8287 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -82.0586 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 84.2068 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 40.4317 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.3653 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -40.4278 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 0.0026 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 125.9363 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -166.3636 -DE/DX = 0.0 ! ! D16 D(7,2,3,5) -125.9332 -DE/DX = 0.0 ! ! D17 D(7,2,3,8) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) -0.0055 -DE/DX = 0.0 ! ! D19 D(3,2,6,9) 102.1167 -DE/DX = 0.0 ! ! D20 D(3,2,6,10) 160.3627 -DE/DX = 0.0 ! ! D21 D(3,2,6,15) 124.6925 -DE/DX = 0.0 ! ! D22 D(3,2,6,16) -120.2549 -DE/DX = 0.0 ! ! D23 D(7,2,6,5) 123.0797 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -134.798 -DE/DX = 0.0 ! ! D25 D(7,2,6,10) -76.552 -DE/DX = 0.0 ! ! D26 D(7,2,6,15) -112.2222 -DE/DX = 0.0 ! ! D27 D(7,2,6,16) 2.8303 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 172.8129 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -33.141 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 53.4464 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 82.0588 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) 6.5483 -DE/DX = 0.0 ! ! D33 D(8,3,4,12) 160.5944 -DE/DX = 0.0 ! ! D34 D(8,3,4,13) -112.8182 -DE/DX = 0.0 ! ! D35 D(8,3,4,14) -84.2057 -DE/DX = 0.0 ! ! D36 D(2,3,5,6) -0.0055 -DE/DX = 0.0 ! ! D37 D(2,3,5,11) -160.3609 -DE/DX = 0.0 ! ! D38 D(2,3,5,12) -102.1148 -DE/DX = 0.0 ! ! D39 D(2,3,5,13) -124.7063 -DE/DX = 0.0 ! ! D40 D(2,3,5,14) 120.2429 -DE/DX = 0.0 ! ! D41 D(8,3,5,6) -123.0907 -DE/DX = 0.0 ! ! D42 D(8,3,5,11) 76.5539 -DE/DX = 0.0 ! ! D43 D(8,3,5,12) 134.8 -DE/DX = 0.0 ! ! D44 D(8,3,5,13) 112.2085 -DE/DX = 0.0 ! ! D45 D(8,3,5,14) -2.8423 -DE/DX = 0.0 ! ! D46 D(3,5,6,1) -20.7343 -DE/DX = 0.0 ! ! D47 D(3,5,6,2) 0.0027 -DE/DX = 0.0 ! ! D48 D(3,5,6,9) -45.9142 -DE/DX = 0.0 ! ! D49 D(3,5,6,10) -18.3198 -DE/DX = 0.0 ! ! D50 D(3,5,6,15) -123.2483 -DE/DX = 0.0 ! ! D51 D(3,5,6,16) 82.4572 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 0.008 -DE/DX = 0.0 ! ! D53 D(4,5,6,2) 20.745 -DE/DX = 0.0 ! ! D54 D(4,5,6,9) -25.1719 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 2.4225 -DE/DX = 0.0 ! ! D56 D(4,5,6,15) -102.506 -DE/DX = 0.0 ! ! D57 D(4,5,6,16) 103.1995 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -2.3992 -DE/DX = 0.0 ! ! D59 D(11,5,6,2) 18.3378 -DE/DX = 0.0 ! ! D60 D(11,5,6,9) -27.579 -DE/DX = 0.0 ! ! D61 D(11,5,6,10) 0.0153 -DE/DX = 0.0 ! ! D62 D(11,5,6,15) -104.9132 -DE/DX = 0.0 ! ! D63 D(11,5,6,16) 100.7923 -DE/DX = 0.0 ! ! D64 D(12,5,6,1) 25.1852 -DE/DX = 0.0 ! ! D65 D(12,5,6,2) 45.9221 -DE/DX = 0.0 ! ! D66 D(12,5,6,9) 0.0053 -DE/DX = 0.0 ! ! D67 D(12,5,6,10) 27.5997 -DE/DX = 0.0 ! ! D68 D(12,5,6,15) -77.3289 -DE/DX = 0.0 ! ! D69 D(12,5,6,16) 128.3767 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) 102.5187 -DE/DX = 0.0 ! ! D71 D(13,5,6,2) 123.2557 -DE/DX = 0.0 ! ! D72 D(13,5,6,9) 77.3389 -DE/DX = 0.0 ! ! D73 D(13,5,6,10) 104.9332 -DE/DX = 0.0 ! ! D74 D(13,5,6,15) 0.0047 -DE/DX = 0.0 ! ! D75 D(13,5,6,16) -154.2898 -DE/DX = 0.0 ! ! D76 D(14,5,6,1) -103.1882 -DE/DX = 0.0 ! ! D77 D(14,5,6,2) -82.4512 -DE/DX = 0.0 ! ! D78 D(14,5,6,9) -128.3681 -DE/DX = 0.0 ! ! D79 D(14,5,6,10) -100.7737 -DE/DX = 0.0 ! ! D80 D(14,5,6,15) 154.2977 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:29:07 2013.