Entering Link 1 = C:\G09W\l1.exe PID= 4856. 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_cycloopthf.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; -------- tsopt hf -------- 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-07 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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 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= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.603208501 A.U. after 12 cycles Convg = 0.6680D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.68D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.32D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.80D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.08D-07 7.04D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.15D-10 3.98D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.23D-12 2.73D-07. Inverted reduced A of dimension 228 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16241 -11.16218 -11.15590 Alpha occ. eigenvalues -- -11.15550 -1.09759 -1.01490 -0.97889 -0.84880 Alpha occ. eigenvalues -- -0.79320 -0.71233 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56719 -0.56493 -0.51449 -0.50045 -0.48107 Alpha occ. eigenvalues -- -0.47762 -0.30292 -0.30088 Alpha virt. eigenvalues -- 0.14249 0.17290 0.26625 0.28092 0.31643 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33559 0.35655 0.39615 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44677 0.49570 0.53387 Alpha virt. eigenvalues -- 0.60238 0.66370 0.83956 0.88176 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00373 1.00717 1.02733 1.06616 Alpha virt. eigenvalues -- 1.08578 1.08642 1.10662 1.12715 1.18707 Alpha virt. eigenvalues -- 1.20808 1.30184 1.31991 1.32442 1.33319 Alpha virt. eigenvalues -- 1.37289 1.38080 1.39951 1.42614 1.44085 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57264 1.63103 1.67554 Alpha virt. eigenvalues -- 1.78652 1.88031 1.92917 2.21332 2.29872 Alpha virt. eigenvalues -- 2.77343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308016 0.464605 -0.101990 -0.029769 -0.016165 0.057577 2 C 0.464605 5.237766 0.426932 -0.102027 -0.023487 -0.028642 3 C -0.101990 0.426932 5.237870 0.464577 -0.028679 -0.023507 4 C -0.029769 -0.102027 0.464577 5.308085 0.057561 -0.016194 5 C -0.016165 -0.023487 -0.028679 0.057561 5.343626 0.439112 6 C 0.057577 -0.028642 -0.023507 -0.016194 0.439112 5.343535 7 H -0.038986 0.406095 -0.038939 0.002424 -0.000030 0.000680 8 H 0.002421 -0.038914 0.406099 -0.038987 0.000680 -0.000030 9 H 0.400312 -0.053666 0.000367 -0.000049 -0.004681 -0.018185 10 H 0.391041 -0.046103 0.003351 0.000195 0.000408 -0.005155 11 H 0.000196 0.003352 -0.046093 0.391034 -0.005163 0.000409 12 H -0.000050 0.000365 -0.053672 0.400324 -0.018198 -0.004689 13 H 0.001092 0.000116 0.000492 -0.010807 0.392381 -0.049487 14 H 0.000842 0.000717 -0.003425 -0.010068 0.396599 -0.046149 15 H -0.010798 0.000492 0.000116 0.001093 -0.049496 0.392384 16 H -0.010067 -0.003424 0.000717 0.000843 -0.046135 0.396604 7 8 9 10 11 12 1 C -0.038986 0.002421 0.400312 0.391041 0.000196 -0.000050 2 C 0.406095 -0.038914 -0.053666 -0.046103 0.003352 0.000365 3 C -0.038939 0.406099 0.000367 0.003351 -0.046093 -0.053672 4 C 0.002424 -0.038987 -0.000049 0.000195 0.391034 0.400324 5 C -0.000030 0.000680 -0.004681 0.000408 -0.005163 -0.018198 6 C 0.000680 -0.000030 -0.018185 -0.005155 0.000409 -0.004689 7 H 0.451180 -0.001639 0.001903 -0.002547 -0.000044 0.000042 8 H -0.001639 0.451137 0.000042 -0.000044 -0.002547 0.001903 9 H 0.001903 0.000042 0.464920 -0.024164 -0.000035 0.004272 10 H -0.002547 -0.000044 -0.024164 0.470333 -0.000001 -0.000035 11 H -0.000044 -0.002547 -0.000035 -0.000001 0.470333 -0.024172 12 H 0.000042 0.001903 0.004272 -0.000035 -0.024172 0.464934 13 H 0.000001 -0.000007 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000223 0.000591 15 H -0.000007 0.000001 -0.001613 -0.000033 -0.000009 0.000161 16 H 0.000067 0.000006 0.000591 -0.000222 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000842 -0.010798 -0.010067 2 C 0.000116 0.000717 0.000492 -0.003424 3 C 0.000492 -0.003425 0.000116 0.000717 4 C -0.010807 -0.010068 0.001093 0.000843 5 C 0.392381 0.396599 -0.049496 -0.046135 6 C -0.049487 -0.046149 0.392384 0.396604 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000007 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001613 0.000591 10 H -0.000009 -0.000011 -0.000033 -0.000222 11 H -0.000034 -0.000223 -0.000009 -0.000011 12 H -0.001613 0.000591 0.000161 0.000012 13 H 0.478625 -0.024582 -0.002417 0.002163 14 H -0.024582 0.461782 0.002164 -0.002520 15 H -0.002417 0.002164 0.478644 -0.024587 16 H 0.002163 -0.002520 -0.024587 0.461747 Mulliken atomic charges: 1 1 C -0.418276 2 C -0.244175 3 C -0.244217 4 C -0.418234 5 C -0.438333 6 C -0.438263 7 H 0.219795 8 H 0.219811 9 H 0.229816 10 H 0.212997 11 H 0.213007 12 H 0.229826 13 H 0.213926 14 H 0.224198 15 H 0.213905 16 H 0.224217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024536 2 C -0.024380 3 C -0.024406 4 C 0.024599 5 C -0.000209 6 C -0.000140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.901588 2 C -0.527956 3 C -0.527968 4 C -0.901505 5 C -0.950505 6 C -0.950355 7 H 0.544766 8 H 0.544828 9 H 0.366096 10 H 0.548976 11 H 0.548949 12 H 0.366118 13 H 0.488558 14 H 0.431564 15 H 0.488456 16 H 0.431566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013484 2 C 0.016810 3 C 0.016860 4 C 0.013562 5 C -0.030384 6 C -0.030333 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): = 597.1980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5737 Y= 0.0000 Z= 0.0637 Tot= 0.5772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4305 YY= -35.8826 ZZ= -37.4506 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8426 YY= 2.7053 ZZ= 1.1373 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6000 YYY= -0.0027 ZZZ= 0.4198 XYY= 1.5845 XXY= 0.0037 XXZ= -2.4989 XZZ= 1.1478 YZZ= -0.0004 YYZ= -1.1595 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1800 YYYY= -301.8063 ZZZZ= -99.5263 XXXY= 0.0214 XXXZ= 20.6057 YYYX= 0.0166 YYYZ= -0.0038 ZZZX= 4.3588 ZZZY= -0.0041 XXYY= -119.1741 XXZZ= -80.1996 YYZZ= -69.6552 XXYZ= -0.0046 YYXZ= 5.4931 ZZXY= -0.0001 N-N= 2.275644369105D+02 E-N=-9.934294288598D+02 KE= 2.311844893508D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.511 0.006 72.899 9.089 -0.006 42.203 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 0.000200117 -0.000019620 0.000038026 2 6 -0.000014740 -0.000153608 -0.000115124 3 6 -0.000048921 0.000140660 -0.000079789 4 6 0.000232515 0.000083272 0.000046489 5 6 -0.000101776 0.000070657 0.000029768 6 6 -0.000118641 -0.000081444 0.000044607 7 1 -0.000013874 -0.000010224 0.000012495 8 1 -0.000010758 -0.000008001 0.000005824 9 1 -0.000031270 -0.000024552 -0.000003112 10 1 -0.000012640 -0.000009362 0.000015106 11 1 -0.000022381 0.000009556 0.000005899 12 1 -0.000020018 0.000012225 0.000013717 13 1 -0.000011648 -0.000023045 -0.000014289 14 1 -0.000023634 0.000000997 0.000011604 15 1 0.000011104 0.000007201 0.000007999 16 1 -0.000013436 0.000005288 -0.000019221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232515 RMS 0.000067092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203453 RMS 0.000024066 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 --- -0.03210 0.00096 0.00504 0.00693 0.00915 Eigenvalues --- 0.00985 0.01190 0.01240 0.01260 0.01529 Eigenvalues --- 0.01675 0.01744 0.01991 0.02144 0.02363 Eigenvalues --- 0.02752 0.02988 0.03330 0.03670 0.04992 Eigenvalues --- 0.05040 0.06051 0.06344 0.06775 0.08829 Eigenvalues --- 0.09119 0.11143 0.12892 0.27679 0.28287 Eigenvalues --- 0.29885 0.30947 0.31010 0.32039 0.32478 Eigenvalues --- 0.33072 0.34873 0.38741 0.39210 0.40213 Eigenvalues --- 0.42255 0.55153 Eigenvectors required to have negative eigenvalues: R13 R2 R24 R19 D1 1 0.33607 0.33601 0.21603 0.21596 -0.17086 D29 R16 R5 R17 R6 1 0.17084 0.16650 0.16649 0.16289 0.16277 RFO step: Lambda0=3.019669169D-07 Lambda=-4.39831093D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029087 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00008 0.00000 -0.00011 -0.00011 2.58895 R2 4.17491 -0.00004 0.00000 0.00055 0.00055 4.17547 R3 2.02355 -0.00002 0.00000 -0.00006 -0.00006 2.02349 R4 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R5 4.67449 -0.00003 0.00000 0.00017 0.00017 4.67467 R6 4.69595 -0.00003 0.00000 -0.00037 -0.00037 4.69558 R7 2.63441 0.00020 0.00000 0.00071 0.00071 2.63512 R8 5.33756 -0.00002 0.00000 -0.00065 -0.00065 5.33691 R9 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R10 2.58898 0.00011 0.00000 -0.00003 -0.00003 2.58895 R11 5.33709 -0.00001 0.00000 -0.00018 -0.00018 5.33691 R12 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R13 4.17427 -0.00003 0.00000 0.00120 0.00120 4.17547 R14 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R15 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R16 4.67409 -0.00004 0.00000 0.00057 0.00057 4.67467 R17 4.69627 -0.00003 0.00000 -0.00068 -0.00068 4.69558 R18 2.60033 0.00008 0.00000 -0.00029 -0.00029 2.60004 R19 5.04728 0.00001 0.00000 0.00179 0.00179 5.04907 R20 4.50733 0.00000 0.00000 0.00075 0.00075 4.50808 R21 2.02919 0.00000 0.00000 -0.00008 -0.00008 2.02912 R22 2.02357 0.00001 0.00000 -0.00005 -0.00005 2.02351 R23 4.50740 0.00000 0.00000 0.00069 0.00069 4.50808 R24 5.04831 0.00000 0.00000 0.00076 0.00076 5.04907 R25 2.02911 0.00002 0.00000 0.00001 0.00001 2.02912 R26 2.02350 0.00002 0.00000 0.00001 0.00001 2.02351 A1 2.10867 0.00000 0.00000 0.00010 0.00010 2.10878 A2 2.09368 -0.00001 0.00000 0.00005 0.00005 2.09373 A3 2.21824 -0.00001 0.00000 -0.00052 -0.00052 2.21772 A4 1.62342 -0.00003 0.00000 -0.00078 -0.00078 1.62264 A5 2.00108 0.00000 0.00000 -0.00002 -0.00002 2.00107 A6 1.23348 0.00001 0.00000 0.00026 0.00026 1.23374 A7 1.93306 0.00003 0.00000 0.00022 0.00022 1.93328 A8 1.58422 0.00002 0.00000 0.00000 0.00000 1.58422 A9 1.52708 0.00002 0.00000 0.00030 0.00030 1.52738 A10 0.74740 0.00002 0.00000 0.00007 0.00007 0.74748 A11 2.12003 -0.00001 0.00000 0.00005 0.00005 2.12008 A12 2.07542 0.00001 0.00000 0.00006 0.00006 2.07547 A13 1.56747 -0.00001 0.00000 0.00004 0.00004 1.56751 A14 2.06428 0.00001 0.00000 -0.00002 -0.00002 2.06427 A15 2.11225 0.00001 0.00000 -0.00013 -0.00013 2.11211 A16 2.11990 0.00000 0.00000 0.00018 0.00018 2.12008 A17 1.56773 -0.00001 0.00000 -0.00022 -0.00022 1.56751 A18 2.06447 0.00000 0.00000 -0.00020 -0.00020 2.06427 A19 2.07542 0.00000 0.00000 0.00005 0.00005 2.07547 A20 2.11211 0.00001 0.00000 0.00001 0.00001 2.11211 A21 2.09379 -0.00001 0.00000 -0.00005 -0.00005 2.09373 A22 2.10864 -0.00001 0.00000 0.00013 0.00013 2.10878 A23 2.21842 -0.00003 0.00000 -0.00070 -0.00070 2.21772 A24 1.62320 -0.00003 0.00000 -0.00056 -0.00056 1.62264 A25 2.00097 0.00001 0.00000 0.00010 0.00010 2.00107 A26 1.58367 0.00003 0.00000 0.00055 0.00055 1.58422 A27 1.52711 0.00002 0.00000 0.00027 0.00027 1.52738 A28 1.23395 0.00001 0.00000 -0.00021 -0.00021 1.23374 A29 1.93340 0.00002 0.00000 -0.00011 -0.00011 1.93328 A30 0.74745 0.00001 0.00000 0.00003 0.00003 0.74748 A31 1.57404 0.00001 0.00000 0.00005 0.00005 1.57408 A32 0.79091 0.00002 0.00000 -0.00012 -0.00012 0.79079 A33 0.82531 0.00002 0.00000 0.00001 0.00001 0.82533 A34 2.07947 0.00002 0.00000 -0.00020 -0.00020 2.07928 A35 1.45257 -0.00001 0.00000 -0.00086 -0.00086 1.45171 A36 1.90471 0.00003 0.00000 0.00018 0.00018 1.90489 A37 2.30520 0.00002 0.00000 -0.00002 -0.00002 2.30518 A38 1.72023 0.00002 0.00000 0.00032 0.00032 1.72055 A39 2.09004 -0.00001 0.00000 0.00006 0.00006 2.09010 A40 2.09376 0.00000 0.00000 0.00021 0.00021 2.09397 A41 0.72192 0.00000 0.00000 -0.00021 -0.00021 0.72172 A42 1.40504 0.00000 0.00000 -0.00004 -0.00004 1.40500 A43 1.36239 -0.00001 0.00000 -0.00088 -0.00088 1.36151 A44 1.30846 -0.00001 0.00000 -0.00029 -0.00029 1.30817 A45 2.05429 0.00000 0.00000 -0.00107 -0.00107 2.05322 A46 2.00986 0.00000 0.00000 0.00018 0.00018 2.01004 A47 1.90485 0.00002 0.00000 0.00004 0.00004 1.90489 A48 1.57394 0.00001 0.00000 0.00014 0.00014 1.57408 A49 0.82528 0.00002 0.00000 0.00004 0.00004 0.82533 A50 0.79079 0.00002 0.00000 0.00000 0.00000 0.79079 A51 2.07932 0.00002 0.00000 -0.00004 -0.00004 2.07928 A52 1.45248 -0.00001 0.00000 -0.00077 -0.00077 1.45170 A53 1.72064 0.00002 0.00000 -0.00009 -0.00009 1.72055 A54 2.30520 0.00002 0.00000 -0.00002 -0.00002 2.30518 A55 2.09005 -0.00002 0.00000 0.00005 0.00005 2.09010 A56 2.09395 -0.00001 0.00000 0.00002 0.00002 2.09397 A57 0.72184 0.00000 0.00000 -0.00013 -0.00013 0.72172 A58 1.30815 0.00000 0.00000 0.00002 0.00002 1.30817 A59 2.05372 0.00000 0.00000 -0.00050 -0.00050 2.05322 A60 1.40527 0.00000 0.00000 -0.00027 -0.00027 1.40500 A61 1.36175 0.00000 0.00000 -0.00024 -0.00024 1.36151 A62 2.00983 0.00001 0.00000 0.00021 0.00021 2.01004 D1 0.58287 0.00001 0.00000 -0.00070 -0.00070 0.58217 D2 -2.79373 0.00001 0.00000 -0.00025 -0.00025 -2.79398 D3 -2.99937 0.00000 0.00000 -0.00035 -0.00035 -2.99972 D4 -0.09278 0.00000 0.00000 0.00009 0.00009 -0.09269 D5 -0.95587 0.00000 0.00000 -0.00083 -0.00083 -0.95670 D6 1.95071 0.00000 0.00000 -0.00038 -0.00038 1.95033 D7 -1.44872 0.00000 0.00000 -0.00046 -0.00046 -1.44918 D8 1.45786 0.00000 0.00000 -0.00001 -0.00001 1.45785 D9 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D10 0.71436 0.00000 0.00000 0.00054 0.00054 0.71490 D11 2.90817 0.00000 0.00000 0.00032 0.00032 2.90849 D12 -0.71445 0.00001 0.00000 -0.00045 -0.00045 -0.71490 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 2.19386 0.00000 0.00000 -0.00028 -0.00028 2.19359 D15 -2.90818 0.00000 0.00000 -0.00031 -0.00031 -2.90849 D16 -2.19367 0.00000 0.00000 0.00008 0.00008 -2.19359 D17 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D18 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D19 1.77231 0.00001 0.00000 -0.00014 -0.00014 1.77217 D20 2.79199 -0.00001 0.00000 -0.00036 -0.00036 2.79163 D21 2.17704 0.00000 0.00000 0.00026 0.00026 2.17730 D22 -2.09771 0.00001 0.00000 0.00007 0.00007 -2.09764 D23 2.15396 0.00000 0.00000 0.00008 0.00008 2.15404 D24 -2.35679 0.00001 0.00000 -0.00019 -0.00019 -2.35698 D25 -1.33711 -0.00001 0.00000 -0.00040 -0.00040 -1.33752 D26 -1.95207 0.00000 0.00000 0.00022 0.00022 -1.95185 D27 0.05638 0.00001 0.00000 0.00002 0.00002 0.05640 D28 2.99967 -0.00001 0.00000 0.00005 0.00005 2.99972 D29 -0.58272 -0.00001 0.00000 0.00054 0.00054 -0.58217 D30 0.95675 -0.00002 0.00000 -0.00005 -0.00005 0.95670 D31 1.44911 -0.00001 0.00000 0.00007 0.00007 1.44918 D32 0.09278 0.00000 0.00000 -0.00009 -0.00009 0.09269 D33 2.79358 -0.00001 0.00000 0.00040 0.00040 2.79398 D34 -1.95014 -0.00001 0.00000 -0.00020 -0.00020 -1.95033 D35 -1.45778 0.00000 0.00000 -0.00008 -0.00008 -1.45785 D36 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D37 -2.79162 0.00001 0.00000 -0.00001 -0.00001 -2.79163 D38 -1.77190 -0.00002 0.00000 -0.00027 -0.00027 -1.77217 D39 -2.17738 0.00000 0.00000 0.00009 0.00009 -2.17730 D40 2.09725 0.00000 0.00000 0.00039 0.00039 2.09764 D41 -2.15457 0.00000 0.00000 0.00053 0.00053 -2.15404 D42 1.33712 0.00001 0.00000 0.00040 0.00040 1.33752 D43 2.35684 -0.00001 0.00000 0.00014 0.00014 2.35698 D44 1.95136 0.00001 0.00000 0.00049 0.00049 1.95185 D45 -0.05719 0.00000 0.00000 0.00079 0.00079 -0.05640 D46 -0.37544 -0.00002 0.00000 -0.00030 -0.00030 -0.37574 D47 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D48 -0.81536 -0.00002 0.00000 -0.00014 -0.00014 -0.81550 D49 -0.33409 -0.00002 0.00000 -0.00051 -0.00051 -0.33460 D50 -2.16828 -0.00002 0.00000 -0.00012 -0.00012 -2.16840 D51 1.43599 -0.00001 0.00000 -0.00087 -0.00087 1.43512 D52 0.00030 0.00000 0.00000 -0.00031 -0.00031 0.00000 D53 0.37580 0.00002 0.00000 -0.00007 -0.00007 0.37574 D54 -0.43962 0.00001 0.00000 -0.00015 -0.00015 -0.43976 D55 0.04166 0.00000 0.00000 -0.00052 -0.00052 0.04114 D56 -1.79254 0.00000 0.00000 -0.00013 -0.00013 -1.79266 D57 1.81174 0.00001 0.00000 -0.00088 -0.00088 1.81086 D58 -0.04067 0.00000 0.00000 -0.00047 -0.00047 -0.04114 D59 0.33483 0.00002 0.00000 -0.00023 -0.00023 0.33460 D60 -0.48059 0.00000 0.00000 -0.00031 -0.00031 -0.48090 D61 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D62 -1.83351 0.00000 0.00000 -0.00029 -0.00029 -1.83381 D63 1.77076 0.00001 0.00000 -0.00105 -0.00105 1.76972 D64 0.44009 0.00000 0.00000 -0.00032 -0.00032 0.43976 D65 0.81558 0.00002 0.00000 -0.00008 -0.00008 0.81550 D66 0.00017 0.00001 0.00000 -0.00017 -0.00017 0.00000 D67 0.48144 0.00000 0.00000 -0.00054 -0.00054 0.48090 D68 -1.35275 0.00000 0.00000 -0.00015 -0.00015 -1.35290 D69 2.25152 0.00001 0.00000 -0.00090 -0.00090 2.25062 D70 1.79314 0.00000 0.00000 -0.00048 -0.00048 1.79266 D71 2.16864 0.00002 0.00000 -0.00024 -0.00024 2.16840 D72 1.35322 0.00001 0.00000 -0.00032 -0.00032 1.35290 D73 1.83450 0.00000 0.00000 -0.00069 -0.00069 1.83380 D74 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D75 -2.67861 0.00002 0.00000 -0.00106 -0.00106 -2.67966 D76 -1.81154 -0.00001 0.00000 0.00068 0.00068 -1.81086 D77 -1.43604 0.00001 0.00000 0.00092 0.00092 -1.43512 D78 -2.25146 -0.00001 0.00000 0.00084 0.00084 -2.25062 D79 -1.77019 -0.00001 0.00000 0.00047 0.00047 -1.76972 D80 2.67880 -0.00001 0.00000 0.00086 0.00086 2.67966 D81 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-6.893067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.2093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0743 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.485 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3941 -DE/DX = 0.0002 ! ! R8 R(2,6) 2.8245 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R10 R(3,4) 1.37 -DE/DX = 0.0001 ! ! R11 R(3,5) 2.8243 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R13 R(4,5) 2.2089 -DE/DX = 0.0 ! ! R14 R(4,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(4,12) 1.0708 -DE/DX = 0.0 ! ! R16 R(4,13) 2.4734 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4852 -DE/DX = 0.0 ! ! R18 R(5,6) 1.376 -DE/DX = 0.0001 ! ! R19 R(5,11) 2.6709 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3852 -DE/DX = 0.0 ! ! R21 R(5,13) 1.0738 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0708 -DE/DX = 0.0 ! ! R23 R(6,9) 2.3852 -DE/DX = 0.0 ! ! R24 R(6,10) 2.6714 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0738 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9593 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.0958 -DE/DX = 0.0 ! ! A4 A(2,1,16) 93.0153 -DE/DX = 0.0 ! ! A5 A(9,1,10) 114.6535 -DE/DX = 0.0 ! ! A6 A(9,1,15) 70.6732 -DE/DX = 0.0 ! ! A7 A(9,1,16) 110.7563 -DE/DX = 0.0 ! ! A8 A(10,1,15) 90.7692 -DE/DX = 0.0 ! ! A9 A(10,1,16) 87.4954 -DE/DX = 0.0 ! ! A10 A(15,1,16) 42.8231 -DE/DX = 0.0 ! ! A11 A(1,2,3) 121.469 -DE/DX = 0.0 ! ! A12 A(1,2,7) 118.9125 -DE/DX = 0.0 ! ! A13 A(3,2,6) 89.8095 -DE/DX = 0.0 ! ! A14 A(3,2,7) 118.2747 -DE/DX = 0.0 ! ! A15 A(6,2,7) 121.0229 -DE/DX = 0.0 ! ! A16 A(2,3,4) 121.4613 -DE/DX = 0.0 ! ! A17 A(2,3,5) 89.8245 -DE/DX = 0.0 ! ! A18 A(2,3,8) 118.2853 -DE/DX = 0.0 ! ! A19 A(4,3,8) 118.9129 -DE/DX = 0.0 ! ! A20 A(5,3,8) 121.0148 -DE/DX = 0.0 ! ! A21 A(3,4,11) 119.9651 -DE/DX = 0.0 ! ! A22 A(3,4,12) 120.8163 -DE/DX = 0.0 ! ! A23 A(3,4,13) 127.1063 -DE/DX = 0.0 ! ! A24 A(3,4,14) 93.0028 -DE/DX = 0.0 ! ! A25 A(11,4,12) 114.6469 -DE/DX = 0.0 ! ! A26 A(11,4,13) 90.7379 -DE/DX = 0.0 ! ! A27 A(11,4,14) 87.4967 -DE/DX = 0.0 ! ! A28 A(12,4,13) 70.7001 -DE/DX = 0.0 ! ! A29 A(12,4,14) 110.7754 -DE/DX = 0.0 ! ! A30 A(13,4,14) 42.8256 -DE/DX = 0.0 ! ! A31 A(3,5,6) 90.1857 -DE/DX = 0.0 ! ! A32 A(3,5,11) 45.3159 -DE/DX = 0.0 ! ! A33 A(3,5,12) 47.287 -DE/DX = 0.0 ! ! A34 A(3,5,13) 119.145 -DE/DX = 0.0 ! ! A35 A(3,5,14) 83.2259 -DE/DX = 0.0 ! ! A36 A(4,5,6) 109.1316 -DE/DX = 0.0 ! ! A37 A(6,5,11) 132.0781 -DE/DX = 0.0 ! ! A38 A(6,5,12) 98.5622 -DE/DX = 0.0 ! ! A39 A(6,5,13) 119.7504 -DE/DX = 0.0 ! ! A40 A(6,5,14) 119.9635 -DE/DX = 0.0 ! ! A41 A(11,5,12) 41.3633 -DE/DX = 0.0 ! ! A42 A(11,5,13) 80.5029 -DE/DX = 0.0 ! ! A43 A(11,5,14) 78.059 -DE/DX = 0.0 ! ! A44 A(12,5,13) 74.9692 -DE/DX = 0.0 ! ! A45 A(12,5,14) 117.7021 -DE/DX = 0.0 ! ! A46 A(13,5,14) 115.1568 -DE/DX = 0.0 ! ! A47 A(1,6,5) 109.1398 -DE/DX = 0.0 ! ! A48 A(2,6,5) 90.1802 -DE/DX = 0.0 ! ! A49 A(2,6,9) 47.2853 -DE/DX = 0.0 ! ! A50 A(2,6,10) 45.3089 -DE/DX = 0.0 ! ! A51 A(2,6,15) 119.1364 -DE/DX = 0.0 ! ! A52 A(2,6,16) 83.2209 -DE/DX = 0.0 ! ! A53 A(5,6,9) 98.5853 -DE/DX = 0.0 ! ! A54 A(5,6,10) 132.0781 -DE/DX = 0.0 ! ! A55 A(5,6,15) 119.7512 -DE/DX = 0.0 ! ! A56 A(5,6,16) 119.9744 -DE/DX = 0.0 ! ! A57 A(9,6,10) 41.3587 -DE/DX = 0.0 ! ! A58 A(9,6,15) 74.9513 -DE/DX = 0.0 ! ! A59 A(9,6,16) 117.6697 -DE/DX = 0.0 ! ! A60 A(10,6,15) 80.516 -DE/DX = 0.0 ! ! A61 A(10,6,16) 78.0225 -DE/DX = 0.0 ! ! A62 A(15,6,16) 115.155 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.396 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.069 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -171.8512 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3161 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -54.7675 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) 111.7676 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -83.0056 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 83.5295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 40.93 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.6257 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -40.935 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 125.699 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -166.6264 -DE/DX = 0.0 ! ! D16 D(7,2,3,5) -125.688 -DE/DX = 0.0 ! ! D17 D(7,2,3,8) 0.0077 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) -0.0069 -DE/DX = 0.0 ! ! D19 D(3,2,6,9) 101.546 -DE/DX = 0.0 ! ! D20 D(3,2,6,10) 159.9691 -DE/DX = 0.0 ! ! D21 D(3,2,6,15) 124.7349 -DE/DX = 0.0 ! ! D22 D(3,2,6,16) -120.1897 -DE/DX = 0.0 ! ! D23 D(7,2,6,5) 123.413 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -135.0341 -DE/DX = 0.0 ! ! D25 D(7,2,6,10) -76.611 -DE/DX = 0.0 ! ! D26 D(7,2,6,15) -111.8452 -DE/DX = 0.0 ! ! D27 D(7,2,6,16) 3.2302 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 171.8682 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -33.3873 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 54.818 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 83.0281 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) 5.3157 -DE/DX = 0.0 ! ! D33 D(8,3,4,12) 160.0602 -DE/DX = 0.0 ! ! D34 D(8,3,4,13) -111.7346 -DE/DX = 0.0 ! ! D35 D(8,3,4,14) -83.5244 -DE/DX = 0.0 ! ! D36 D(2,3,5,6) -0.0069 -DE/DX = 0.0 ! ! D37 D(2,3,5,11) -159.9481 -DE/DX = 0.0 ! ! D38 D(2,3,5,12) -101.5226 -DE/DX = 0.0 ! ! D39 D(2,3,5,13) -124.7549 -DE/DX = 0.0 ! ! D40 D(2,3,5,14) 120.1637 -DE/DX = 0.0 ! ! D41 D(8,3,5,6) -123.4475 -DE/DX = 0.0 ! ! D42 D(8,3,5,11) 76.6113 -DE/DX = 0.0 ! ! D43 D(8,3,5,12) 135.0368 -DE/DX = 0.0 ! ! D44 D(8,3,5,13) 111.8045 -DE/DX = 0.0 ! ! D45 D(8,3,5,14) -3.2768 -DE/DX = 0.0 ! ! D46 D(3,5,6,1) -21.511 -DE/DX = 0.0 ! ! D47 D(3,5,6,2) 0.0034 -DE/DX = 0.0 ! ! D48 D(3,5,6,9) -46.7166 -DE/DX = 0.0 ! ! D49 D(3,5,6,10) -19.1418 -DE/DX = 0.0 ! ! D50 D(3,5,6,15) -124.2332 -DE/DX = 0.0 ! ! D51 D(3,5,6,16) 82.2764 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 0.0175 -DE/DX = 0.0 ! ! D53 D(4,5,6,2) 21.5319 -DE/DX = 0.0 ! ! D54 D(4,5,6,9) -25.1881 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 2.3867 -DE/DX = 0.0 ! ! D56 D(4,5,6,15) -102.7048 -DE/DX = 0.0 ! ! D57 D(4,5,6,16) 103.8048 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -2.3302 -DE/DX = 0.0 ! ! D59 D(11,5,6,2) 19.1842 -DE/DX = 0.0 ! ! D60 D(11,5,6,9) -27.5358 -DE/DX = 0.0 ! ! D61 D(11,5,6,10) 0.039 -DE/DX = 0.0 ! ! D62 D(11,5,6,15) -105.0524 -DE/DX = 0.0 ! ! D63 D(11,5,6,16) 101.4571 -DE/DX = 0.0 ! ! D64 D(12,5,6,1) 25.2151 -DE/DX = 0.0 ! ! D65 D(12,5,6,2) 46.7295 -DE/DX = 0.0 ! ! D66 D(12,5,6,9) 0.0095 -DE/DX = 0.0 ! ! D67 D(12,5,6,10) 27.5843 -DE/DX = 0.0 ! ! D68 D(12,5,6,15) -77.5071 -DE/DX = 0.0 ! ! D69 D(12,5,6,16) 129.0025 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) 102.7396 -DE/DX = 0.0 ! ! D71 D(13,5,6,2) 124.254 -DE/DX = 0.0 ! ! D72 D(13,5,6,9) 77.534 -DE/DX = 0.0 ! ! D73 D(13,5,6,10) 105.1089 -DE/DX = 0.0 ! ! D74 D(13,5,6,15) 0.0174 -DE/DX = 0.0 ! ! D75 D(13,5,6,16) -153.473 -DE/DX = 0.0 ! ! D76 D(14,5,6,1) -103.7937 -DE/DX = 0.0 ! ! D77 D(14,5,6,2) -82.2793 -DE/DX = 0.0 ! ! D78 D(14,5,6,9) -128.9993 -DE/DX = 0.0 ! ! D79 D(14,5,6,10) -101.4244 -DE/DX = 0.0 ! ! D80 D(14,5,6,15) 153.4841 -DE/DX = 0.0 ! ! D81 D(14,5,6,16) -0.0063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1|1|UNPC-CHWS-LAP71|FTS|RHF|3-21G|C6H10|RL1210|15-Mar-2013|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||tsopt hf||0,1|C,-0. 428607,-1.412088,0.493716|C,-1.294531,-0.696281,-0.290429|C,-1.293619, 0.69779,-0.290403|C,-0.426829,1.412257,0.493936|C,1.529992,0.687293,-0 .230383|C,1.529334,-0.68874,-0.230237|H,-1.830434,-1.204894,-1.070566| H,-1.828908,1.207308,-1.070372|H,-0.123953,-1.043839,1.451959|H,-0.358 122,-2.478024,0.380183|H,-0.354951,2.478146,0.380817|H,-0.122752,1.043 374,1.45209|H,2.038447,1.219979,0.551137|H,1.425235,1.222067,-1.152179 |H,2.037016,-1.221736,0.55151|H,1.423979,-1.223768,-1.151776||Version= EM64W-G09RevC.01|State=1-A|HF=-231.6032085|RMSD=6.680e-009|RMSF=6.709e -005|Dipole=0.2257178,-0.0000125,0.0250494|Polar=0.,0.,0.,0.,0.,0.|Qua drupole=-2.8568885,2.0113452,0.8455433,0.0028319,2.3262173,-0.0010801| PG=C01 [X(C6H10)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:11:02 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: G:\computational labs\module 3\diels alder\rl_cycloopthf.chk -------- tsopt hf -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.428607,-1.412088,0.493716 C,0,-1.294531,-0.696281,-0.290429 C,0,-1.293619,0.69779,-0.290403 C,0,-0.426829,1.412257,0.493936 C,0,1.529992,0.687293,-0.230383 C,0,1.529334,-0.68874,-0.230237 H,0,-1.830434,-1.204894,-1.070566 H,0,-1.828908,1.207308,-1.070372 H,0,-0.123953,-1.043839,1.451959 H,0,-0.358122,-2.478024,0.380183 H,0,-0.354951,2.478146,0.380817 H,0,-0.122752,1.043374,1.45209 H,0,2.038447,1.219979,0.551137 H,0,1.425235,1.222067,-1.152179 H,0,2.037016,-1.221736,0.55151 H,0,1.423979,-1.223768,-1.151776 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 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-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 -0.428607 -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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 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= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: G:\computational labs\module 3\diels alder\rl_cycloopthf.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) 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=4687320. SCF Done: E(RHF) = -231.603208501 A.U. after 1 cycles Convg = 0.2339D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-04 5.87D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-05 2.12D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-09 1.27D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-10 2.50D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-12 3.27D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-14 3.68D-08. Inverted reduced A of dimension 33 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. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 7.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.51D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.69 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16241 -11.16218 -11.15590 Alpha occ. eigenvalues -- -11.15550 -1.09759 -1.01490 -0.97889 -0.84880 Alpha occ. eigenvalues -- -0.79320 -0.71233 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56719 -0.56493 -0.51449 -0.50045 -0.48107 Alpha occ. eigenvalues -- -0.47762 -0.30292 -0.30088 Alpha virt. eigenvalues -- 0.14249 0.17290 0.26625 0.28092 0.31643 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33559 0.35655 0.39615 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44677 0.49570 0.53387 Alpha virt. eigenvalues -- 0.60238 0.66370 0.83956 0.88176 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00373 1.00717 1.02733 1.06616 Alpha virt. eigenvalues -- 1.08578 1.08642 1.10662 1.12715 1.18707 Alpha virt. eigenvalues -- 1.20808 1.30184 1.31991 1.32442 1.33319 Alpha virt. eigenvalues -- 1.37289 1.38080 1.39951 1.42614 1.44085 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57264 1.63103 1.67554 Alpha virt. eigenvalues -- 1.78652 1.88031 1.92917 2.21332 2.29872 Alpha virt. eigenvalues -- 2.77343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308016 0.464605 -0.101990 -0.029769 -0.016165 0.057577 2 C 0.464605 5.237766 0.426932 -0.102027 -0.023487 -0.028642 3 C -0.101990 0.426932 5.237870 0.464577 -0.028679 -0.023507 4 C -0.029769 -0.102027 0.464577 5.308085 0.057561 -0.016194 5 C -0.016165 -0.023487 -0.028679 0.057561 5.343626 0.439112 6 C 0.057577 -0.028642 -0.023507 -0.016194 0.439112 5.343535 7 H -0.038986 0.406095 -0.038939 0.002424 -0.000030 0.000680 8 H 0.002421 -0.038914 0.406099 -0.038987 0.000680 -0.000030 9 H 0.400312 -0.053666 0.000367 -0.000049 -0.004681 -0.018185 10 H 0.391041 -0.046103 0.003351 0.000195 0.000408 -0.005155 11 H 0.000196 0.003352 -0.046093 0.391034 -0.005163 0.000409 12 H -0.000050 0.000365 -0.053672 0.400324 -0.018198 -0.004689 13 H 0.001092 0.000116 0.000492 -0.010807 0.392381 -0.049487 14 H 0.000842 0.000717 -0.003425 -0.010068 0.396599 -0.046149 15 H -0.010798 0.000492 0.000116 0.001093 -0.049496 0.392384 16 H -0.010067 -0.003424 0.000717 0.000843 -0.046135 0.396604 7 8 9 10 11 12 1 C -0.038986 0.002421 0.400312 0.391041 0.000196 -0.000050 2 C 0.406095 -0.038914 -0.053666 -0.046103 0.003352 0.000365 3 C -0.038939 0.406099 0.000367 0.003351 -0.046093 -0.053672 4 C 0.002424 -0.038987 -0.000049 0.000195 0.391034 0.400324 5 C -0.000030 0.000680 -0.004681 0.000408 -0.005163 -0.018198 6 C 0.000680 -0.000030 -0.018185 -0.005155 0.000409 -0.004689 7 H 0.451180 -0.001639 0.001903 -0.002547 -0.000044 0.000042 8 H -0.001639 0.451137 0.000042 -0.000044 -0.002547 0.001903 9 H 0.001903 0.000042 0.464920 -0.024164 -0.000035 0.004272 10 H -0.002547 -0.000044 -0.024164 0.470333 -0.000001 -0.000035 11 H -0.000044 -0.002547 -0.000035 -0.000001 0.470333 -0.024172 12 H 0.000042 0.001903 0.004272 -0.000035 -0.024172 0.464934 13 H 0.000001 -0.000007 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000223 0.000591 15 H -0.000007 0.000001 -0.001613 -0.000033 -0.000009 0.000161 16 H 0.000067 0.000006 0.000591 -0.000222 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000842 -0.010798 -0.010067 2 C 0.000116 0.000717 0.000492 -0.003424 3 C 0.000492 -0.003425 0.000116 0.000717 4 C -0.010807 -0.010068 0.001093 0.000843 5 C 0.392381 0.396599 -0.049496 -0.046135 6 C -0.049487 -0.046149 0.392384 0.396604 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000007 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001613 0.000591 10 H -0.000009 -0.000011 -0.000033 -0.000222 11 H -0.000034 -0.000223 -0.000009 -0.000011 12 H -0.001613 0.000591 0.000161 0.000012 13 H 0.478625 -0.024582 -0.002417 0.002163 14 H -0.024582 0.461782 0.002164 -0.002520 15 H -0.002417 0.002164 0.478644 -0.024587 16 H 0.002163 -0.002520 -0.024587 0.461747 Mulliken atomic charges: 1 1 C -0.418276 2 C -0.244175 3 C -0.244217 4 C -0.418234 5 C -0.438333 6 C -0.438263 7 H 0.219795 8 H 0.219811 9 H 0.229816 10 H 0.212997 11 H 0.213007 12 H 0.229826 13 H 0.213926 14 H 0.224198 15 H 0.213905 16 H 0.224217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024536 2 C -0.024380 3 C -0.024406 4 C 0.024599 5 C -0.000209 6 C -0.000141 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065698 2 C -0.108967 3 C -0.109198 4 C 0.065858 5 C -0.047760 6 C -0.047847 7 H 0.029475 8 H 0.029501 9 H 0.012532 10 H 0.016318 11 H 0.016338 12 H 0.012491 13 H 0.023783 14 H 0.008989 15 H 0.023749 16 H 0.009040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094548 2 C -0.079491 3 C -0.079698 4 C 0.094687 5 C -0.014988 6 C -0.015058 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): = 597.1980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5737 Y= 0.0000 Z= 0.0637 Tot= 0.5772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4305 YY= -35.8826 ZZ= -37.4506 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8426 YY= 2.7053 ZZ= 1.1373 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6000 YYY= -0.0027 ZZZ= 0.4198 XYY= 1.5845 XXY= 0.0037 XXZ= -2.4989 XZZ= 1.1478 YZZ= -0.0004 YYZ= -1.1595 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1800 YYYY= -301.8063 ZZZZ= -99.5263 XXXY= 0.0214 XXXZ= 20.6057 YYYX= 0.0166 YYYZ= -0.0038 ZZZX= 4.3588 ZZZY= -0.0041 XXYY= -119.1741 XXZZ= -80.1996 YYZZ= -69.6552 XXYZ= -0.0046 YYXZ= 5.4931 ZZXY= -0.0001 N-N= 2.275644369105D+02 E-N=-9.934294288224D+02 KE= 2.311844893236D+02 Exact polarizability: 65.912 0.007 73.821 7.822 -0.005 45.325 Approx polarizability: 63.511 0.006 72.899 9.089 -0.006 42.203 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 --- -819.5215 -8.9907 -0.0003 0.0002 0.0003 1.6157 Low frequencies --- 5.8371 166.6292 284.3497 ****** 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 -- -819.5215 166.6291 284.3496 Red. masses -- 7.0026 2.0104 4.4051 Frc consts -- 2.7710 0.0329 0.2098 IR Inten -- 9.2150 0.6924 1.1426 Raman Activ -- 185.2676 0.1507 5.9118 Depolar (P) -- 0.4430 0.7500 0.7500 Depolar (U) -- 0.6140 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 2 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 5 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 6 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 7 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.12 8 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 9 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 10 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 11 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 12 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 13 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 14 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.3872 427.1367 476.5678 Red. masses -- 2.7556 2.5589 2.6407 Frc consts -- 0.1708 0.2751 0.3534 IR Inten -- 0.5600 0.2526 2.9784 Raman Activ -- 10.2408 8.2636 7.1102 Depolar (P) -- 0.6208 0.7173 0.7500 Depolar (U) -- 0.7660 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 -0.04 -0.03 0.03 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 -0.05 -0.07 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 -0.05 0.07 4 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 0.04 -0.03 -0.03 5 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 0.08 -0.06 6 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 0.08 0.06 7 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 0.21 -0.02 -0.21 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 -0.21 -0.02 0.21 9 1 -0.13 0.14 0.15 0.00 0.47 -0.06 -0.30 -0.05 0.13 10 1 -0.03 0.03 0.28 0.04 0.20 0.33 0.14 -0.01 -0.05 11 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 -0.14 -0.01 0.05 12 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 0.30 -0.06 -0.13 13 1 0.00 0.00 -0.15 0.05 0.01 0.01 0.29 0.01 -0.05 14 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 0.33 0.07 -0.09 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 -0.29 0.01 0.05 16 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 -0.33 0.07 0.09 7 8 9 A A A Frequencies -- 567.5190 668.9394 730.9614 Red. masses -- 2.6459 2.0081 1.1033 Frc consts -- 0.5021 0.5294 0.3473 IR Inten -- 0.5604 0.2321 4.0808 Raman Activ -- 6.4934 1.1964 15.1156 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 4 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.12 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 6 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 7 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 8 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 9 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 10 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 11 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 12 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 13 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 14 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.8696 867.8189 896.5678 Red. masses -- 1.2069 1.2984 1.4418 Frc consts -- 0.4436 0.5761 0.6829 IR Inten -- 45.8172 0.7375 1.1267 Raman Activ -- 9.6759 107.4425 4.5407 Depolar (P) -- 0.6639 0.2148 0.7500 Depolar (U) -- 0.7980 0.3537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 2 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 3 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 5 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 6 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 7 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 8 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 10 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 11 1 0.36 -0.11 -0.29 0.24 -0.04 -0.04 0.44 -0.11 -0.32 12 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 13 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 966.7271 1045.6395 1090.3293 Red. masses -- 1.0261 1.7341 1.2151 Frc consts -- 0.5650 1.1171 0.8511 IR Inten -- 0.4510 17.0145 18.6108 Raman Activ -- 7.3715 11.1896 6.5478 Depolar (P) -- 0.6260 0.0501 0.1009 Depolar (U) -- 0.7700 0.0954 0.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 3 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 5 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 7 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 8 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 10 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 11 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 12 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 13 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 14 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 15 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.08 -0.03 0.02 16 1 -0.10 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1098.0032 1115.7320 1145.9999 Red. masses -- 1.1645 1.1515 1.2014 Frc consts -- 0.8271 0.8446 0.9296 IR Inten -- 16.0290 0.6430 12.5429 Raman Activ -- 1.8747 0.4128 0.8671 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 2 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 3 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 5 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 6 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 7 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 1 0.30 0.07 -0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 10 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 11 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 12 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 13 1 0.44 -0.08 -0.21 0.28 0.07 -0.15 -0.08 -0.02 0.04 14 1 0.12 -0.11 -0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 15 1 -0.44 -0.08 0.21 -0.27 0.07 0.15 0.08 -0.02 -0.04 16 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.4299 1176.7281 1213.6694 Red. masses -- 1.3012 1.1912 1.4736 Frc consts -- 1.0610 0.9718 1.2789 IR Inten -- 4.6668 54.9831 0.9967 Raman Activ -- 0.8106 1.2605 12.9428 Depolar (P) -- 0.7193 0.5456 0.1324 Depolar (U) -- 0.8367 0.7060 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.03 -0.01 -0.03 -0.07 0.01 -0.04 2 6 -0.01 -0.01 0.02 0.01 0.02 0.02 0.07 0.08 0.05 3 6 0.01 -0.02 -0.01 0.00 -0.01 0.03 0.07 -0.08 0.05 4 6 -0.05 0.02 0.03 0.06 0.00 -0.05 -0.07 -0.01 -0.04 5 6 -0.06 0.02 0.02 0.07 0.00 -0.03 -0.02 -0.01 0.01 6 6 0.09 0.02 -0.04 0.03 -0.02 -0.01 -0.02 0.01 0.01 7 1 -0.04 0.01 0.03 -0.04 0.14 -0.03 -0.17 0.46 -0.02 8 1 0.01 -0.07 -0.04 -0.06 -0.13 -0.01 -0.17 -0.46 -0.02 9 1 -0.50 -0.08 0.18 -0.31 0.05 0.06 -0.17 0.26 -0.11 10 1 -0.31 -0.03 0.15 -0.06 -0.04 0.14 0.27 0.04 0.01 11 1 0.23 -0.01 -0.05 -0.20 0.05 0.19 0.28 -0.04 0.01 12 1 0.25 -0.09 -0.12 -0.52 0.00 0.15 -0.17 -0.26 -0.11 13 1 0.23 -0.07 -0.09 -0.35 0.13 0.14 0.14 -0.06 -0.06 14 1 0.16 -0.03 -0.04 -0.37 0.15 0.11 0.12 -0.06 -0.04 15 1 -0.38 -0.13 0.16 -0.18 -0.07 0.08 0.14 0.06 -0.06 16 1 -0.34 -0.11 0.10 -0.23 -0.11 0.08 0.12 0.06 -0.04 22 23 24 A A A Frequencies -- 1231.0132 1349.6291 1387.0638 Red. masses -- 1.5182 1.8539 1.5030 Frc consts -- 1.3555 1.9896 1.7038 IR Inten -- 0.4060 0.6885 0.0015 Raman Activ -- 5.5371 41.1917 1.6383 Depolar (P) -- 0.7500 0.1512 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 2 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 5 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 6 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 7 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 8 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 9 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 10 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 11 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 12 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 13 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 15 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 25 26 27 A A A Frequencies -- 1401.4086 1438.6671 1597.5294 Red. masses -- 1.4779 1.5587 1.2299 Frc consts -- 1.7101 1.9008 1.8493 IR Inten -- 0.0230 0.4865 2.9590 Raman Activ -- 4.8340 5.4803 5.3713 Depolar (P) -- 0.7500 0.3035 0.7500 Depolar (U) -- 0.8571 0.4656 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 2 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 4 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 5 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 7 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 8 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 9 1 -0.21 0.21 -0.11 0.22 -0.21 0.10 0.10 -0.34 0.09 10 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 11 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 12 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 13 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 14 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1894 1634.6967 1690.4385 Red. masses -- 1.1065 1.8225 1.2486 Frc consts -- 1.7389 2.8695 2.1022 IR Inten -- 2.7722 7.5498 3.6960 Raman Activ -- 4.4891 11.6803 12.2318 Depolar (P) -- 0.7500 0.4587 0.5198 Depolar (U) -- 0.8571 0.6289 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 -0.01 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.01 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 5 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 7 1 0.00 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 9 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 10 1 0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 11 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 12 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 13 1 -0.01 -0.38 0.30 -0.05 -0.15 0.14 -0.02 -0.25 0.25 14 1 -0.19 -0.40 -0.24 -0.14 -0.15 -0.08 -0.17 -0.26 -0.18 15 1 0.01 -0.39 -0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 16 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.9191 1736.3405 3315.5564 Red. masses -- 1.8441 2.0128 1.0592 Frc consts -- 3.2328 3.5755 6.8603 IR Inten -- 2.7393 2.7256 1.9915 Raman Activ -- 16.6560 9.2230 7.7302 Depolar (P) -- 0.7297 0.7500 0.7488 Depolar (U) -- 0.8437 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 -0.08 0.08 -0.09 0.01 -0.02 0.01 2 6 0.04 -0.11 0.03 0.09 -0.09 0.09 0.01 0.01 0.02 3 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 -0.01 0.01 -0.02 4 6 -0.05 -0.07 -0.05 0.08 0.09 0.09 -0.01 -0.02 -0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 7 1 -0.08 0.12 -0.04 -0.10 0.36 -0.05 -0.14 -0.13 -0.20 8 1 -0.08 -0.12 -0.04 0.10 0.36 0.06 0.14 -0.13 0.20 9 1 0.07 -0.39 0.09 0.07 -0.39 0.04 -0.05 -0.07 -0.16 10 1 0.10 0.05 0.26 0.16 0.07 0.34 -0.02 0.29 0.04 11 1 0.10 -0.05 0.26 -0.16 0.07 -0.34 0.02 0.29 -0.04 12 1 0.07 0.38 0.09 -0.07 -0.39 -0.05 0.05 -0.07 0.16 13 1 0.04 -0.22 0.21 -0.02 0.00 0.01 -0.21 -0.23 -0.35 14 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 0.04 -0.14 0.25 15 1 0.04 0.22 0.21 0.02 0.00 -0.01 0.21 -0.22 0.34 16 1 -0.11 0.23 -0.19 0.01 0.00 0.00 -0.04 -0.14 -0.25 34 35 36 A A A Frequencies -- 3319.1836 3323.5541 3331.6886 Red. masses -- 1.0710 1.0626 1.0704 Frc consts -- 6.9518 6.9156 7.0004 IR Inten -- 0.7861 11.0902 32.0355 Raman Activ -- 73.3873 76.5250 8.0055 Depolar (P) -- 0.7499 0.5774 0.7454 Depolar (U) -- 0.8571 0.7321 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.26 0.25 0.38 -0.13 -0.12 -0.18 0.18 0.17 0.26 8 1 -0.26 0.25 -0.38 -0.13 0.13 -0.19 -0.18 0.16 -0.26 9 1 0.02 0.02 0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 10 1 0.01 -0.22 -0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 11 1 -0.01 -0.21 0.03 -0.04 -0.53 0.07 0.03 0.46 -0.06 12 1 -0.02 0.02 -0.05 -0.10 0.12 -0.28 0.11 -0.13 0.31 13 1 -0.16 -0.17 -0.26 0.06 0.07 0.11 0.07 0.07 0.11 14 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.10 15 1 0.16 -0.17 0.26 0.07 -0.07 0.11 -0.06 0.06 -0.10 16 1 -0.03 -0.11 -0.19 -0.01 -0.05 -0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.6691 3348.0476 3395.4002 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9801 7.1995 7.5501 IR Inten -- 13.0257 14.2537 0.4521 Raman Activ -- 128.3399 227.4295 57.8755 Depolar (P) -- 0.0863 0.1186 0.7500 Depolar (U) -- 0.1589 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 7 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 9 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 10 1 0.01 -0.14 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 11 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 12 1 0.01 -0.01 0.03 -0.07 0.09 -0.21 -0.06 0.06 -0.16 13 1 0.25 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.18 0.25 14 1 -0.05 0.18 -0.33 0.00 -0.02 0.04 0.06 -0.29 0.49 15 1 0.26 -0.28 0.42 -0.02 0.03 -0.04 -0.16 0.17 -0.24 16 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.48 40 41 42 A A A Frequencies -- 3408.1890 3408.8579 3425.3685 Red. masses -- 1.1123 1.1119 1.1150 Frc consts -- 7.6120 7.6127 7.7077 IR Inten -- 12.8226 4.8936 20.2711 Raman Activ -- 15.1381 80.1033 37.8929 Depolar (P) -- 0.7471 0.7153 0.6926 Depolar (U) -- 0.8552 0.8340 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.04 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 5 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.06 6 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.01 0.06 7 1 0.05 0.04 0.07 0.05 0.04 0.07 -0.01 -0.01 -0.01 8 1 -0.03 0.03 -0.05 0.06 -0.05 0.08 -0.01 0.01 -0.01 9 1 0.19 0.21 0.55 0.15 0.17 0.44 -0.04 -0.05 -0.12 10 1 -0.03 0.40 0.04 -0.03 0.33 0.03 0.01 -0.08 -0.01 11 1 0.03 0.31 -0.03 -0.03 -0.41 0.04 0.01 0.08 -0.01 12 1 -0.14 0.17 -0.43 0.19 -0.22 0.56 -0.04 0.05 -0.12 13 1 -0.07 -0.08 -0.11 -0.03 -0.03 -0.04 -0.18 -0.20 -0.28 14 1 -0.02 0.10 -0.18 -0.01 0.06 -0.10 -0.06 0.28 -0.48 15 1 0.06 -0.07 0.10 -0.04 0.05 -0.06 -0.18 0.20 -0.28 16 1 0.02 0.08 0.14 -0.02 -0.09 -0.14 -0.06 -0.29 -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 -- 405.83283 498.01209 766.44681 X 0.99975 0.00015 0.02222 Y -0.00015 1.00000 -0.00002 Z -0.02222 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21342 0.17392 0.11301 Rotational constants (GHZ): 4.44701 3.62389 2.35469 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.7 (Joules/Mol) 95.30299 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.74 409.12 466.72 614.55 685.67 (Kelvin) 816.53 962.45 1051.69 1136.44 1248.60 1289.96 1390.90 1504.44 1568.74 1579.78 1605.29 1648.84 1692.62 1693.05 1746.20 1771.15 1941.81 1995.67 2016.31 2069.92 2298.49 2349.79 2351.96 2432.16 2481.77 2498.20 4770.34 4775.56 4781.85 4793.55 4797.84 4817.09 4885.22 4903.62 4904.58 4928.34 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157562 Thermal correction to Enthalpy= 0.158507 Thermal correction to Gibbs Free Energy= 0.122935 Sum of electronic and zero-point Energies= -231.451334 Sum of electronic and thermal Energies= -231.445646 Sum of electronic and thermal Enthalpies= -231.444702 Sum of electronic and thermal Free Energies= -231.480273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.872 21.700 74.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.738 9.196 Vibration 1 0.624 1.884 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.719 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284293D-56 -56.546234 -130.202515 Total V=0 0.204769D+14 13.311263 30.650317 Vib (Bot) 0.690380D-69 -69.160912 -159.248885 Vib (Bot) 1 0.121075D+01 0.083053 0.191237 Vib (Bot) 2 0.674585D+00 -0.170963 -0.393658 Vib (Bot) 3 0.577973D+00 -0.238092 -0.548228 Vib (Bot) 4 0.408832D+00 -0.388455 -0.894450 Vib (Bot) 5 0.351971D+00 -0.453493 -1.044206 Vib (Bot) 6 0.271854D+00 -0.565664 -1.302489 Vib (V=0) 0.497262D+01 0.696585 1.603946 Vib (V=0) 1 0.180993D+01 0.257661 0.593286 Vib (V=0) 2 0.133968D+01 0.127002 0.292432 Vib (V=0) 3 0.126423D+01 0.101827 0.234466 Vib (V=0) 4 0.114587D+01 0.059134 0.136161 Vib (V=0) 5 0.111146D+01 0.045894 0.105675 Vib (V=0) 6 0.106913D+01 0.029029 0.066842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140890D+06 5.148881 11.855737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200120 -0.000019614 0.000038015 2 6 -0.000014758 -0.000153598 -0.000115127 3 6 -0.000048906 0.000140678 -0.000079788 4 6 0.000232508 0.000083275 0.000046493 5 6 -0.000101776 0.000070679 0.000029757 6 6 -0.000118646 -0.000081419 0.000044609 7 1 -0.000013873 -0.000010231 0.000012494 8 1 -0.000010755 -0.000008011 0.000005830 9 1 -0.000031269 -0.000024550 -0.000003101 10 1 -0.000012638 -0.000009379 0.000015104 11 1 -0.000022379 0.000009540 0.000005902 12 1 -0.000020019 0.000012227 0.000013710 13 1 -0.000011652 -0.000023053 -0.000014294 14 1 -0.000023633 0.000000986 0.000011617 15 1 0.000011112 0.000007190 0.000008009 16 1 -0.000013436 0.000005279 -0.000019229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232508 RMS 0.000067092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203455 RMS 0.000024066 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 --- -0.03210 0.00096 0.00504 0.00693 0.00915 Eigenvalues --- 0.00985 0.01190 0.01240 0.01260 0.01529 Eigenvalues --- 0.01675 0.01744 0.01991 0.02144 0.02363 Eigenvalues --- 0.02752 0.02988 0.03330 0.03670 0.04992 Eigenvalues --- 0.05040 0.06051 0.06344 0.06776 0.08829 Eigenvalues --- 0.09120 0.11144 0.12893 0.27680 0.28288 Eigenvalues --- 0.29886 0.30948 0.31011 0.32040 0.32480 Eigenvalues --- 0.33073 0.34874 0.38743 0.39212 0.40218 Eigenvalues --- 0.42259 0.55159 Eigenvectors required to have negative eigenvalues: R13 R2 R24 R19 D1 1 0.33607 0.33601 0.21603 0.21596 -0.17086 D29 R16 R5 R17 R6 1 0.17084 0.16650 0.16649 0.16289 0.16277 Angle between quadratic step and forces= 85.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029089 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58905 0.00008 0.00000 -0.00011 -0.00011 2.58895 R2 4.17491 -0.00004 0.00000 0.00055 0.00055 4.17547 R3 2.02355 -0.00002 0.00000 -0.00006 -0.00006 2.02349 R4 2.03009 0.00000 0.00000 0.00002 0.00002 2.03011 R5 4.67449 -0.00003 0.00000 0.00017 0.00017 4.67467 R6 4.69595 -0.00003 0.00000 -0.00037 -0.00037 4.69558 R7 2.63441 0.00020 0.00000 0.00071 0.00071 2.63512 R8 5.33756 -0.00002 0.00000 -0.00065 -0.00065 5.33691 R9 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R10 2.58898 0.00011 0.00000 -0.00003 -0.00003 2.58895 R11 5.33709 -0.00001 0.00000 -0.00018 -0.00018 5.33691 R12 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R13 4.17427 -0.00003 0.00000 0.00120 0.00120 4.17547 R14 2.03010 0.00000 0.00000 0.00002 0.00002 2.03011 R15 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R16 4.67409 -0.00004 0.00000 0.00057 0.00057 4.67467 R17 4.69627 -0.00003 0.00000 -0.00068 -0.00068 4.69558 R18 2.60033 0.00008 0.00000 -0.00029 -0.00029 2.60004 R19 5.04728 0.00001 0.00000 0.00179 0.00179 5.04907 R20 4.50733 0.00000 0.00000 0.00075 0.00075 4.50808 R21 2.02919 0.00000 0.00000 -0.00008 -0.00008 2.02912 R22 2.02357 0.00001 0.00000 -0.00005 -0.00005 2.02351 R23 4.50740 0.00000 0.00000 0.00069 0.00069 4.50808 R24 5.04831 0.00000 0.00000 0.00076 0.00076 5.04907 R25 2.02911 0.00002 0.00000 0.00001 0.00001 2.02912 R26 2.02350 0.00002 0.00000 0.00001 0.00001 2.02351 A1 2.10867 0.00000 0.00000 0.00010 0.00010 2.10878 A2 2.09368 -0.00001 0.00000 0.00005 0.00005 2.09373 A3 2.21824 -0.00001 0.00000 -0.00052 -0.00052 2.21772 A4 1.62342 -0.00003 0.00000 -0.00078 -0.00078 1.62264 A5 2.00108 0.00000 0.00000 -0.00002 -0.00002 2.00107 A6 1.23348 0.00001 0.00000 0.00026 0.00026 1.23374 A7 1.93306 0.00003 0.00000 0.00022 0.00022 1.93328 A8 1.58422 0.00002 0.00000 0.00000 0.00000 1.58422 A9 1.52708 0.00002 0.00000 0.00030 0.00030 1.52738 A10 0.74740 0.00002 0.00000 0.00007 0.00007 0.74748 A11 2.12003 -0.00001 0.00000 0.00005 0.00005 2.12008 A12 2.07542 0.00001 0.00000 0.00006 0.00006 2.07547 A13 1.56747 -0.00001 0.00000 0.00004 0.00004 1.56751 A14 2.06428 0.00001 0.00000 -0.00002 -0.00002 2.06427 A15 2.11225 0.00001 0.00000 -0.00013 -0.00013 2.11211 A16 2.11990 0.00000 0.00000 0.00018 0.00018 2.12008 A17 1.56773 -0.00001 0.00000 -0.00022 -0.00022 1.56751 A18 2.06447 0.00000 0.00000 -0.00020 -0.00020 2.06427 A19 2.07542 0.00000 0.00000 0.00005 0.00005 2.07547 A20 2.11211 0.00001 0.00000 0.00001 0.00001 2.11211 A21 2.09379 -0.00001 0.00000 -0.00005 -0.00005 2.09373 A22 2.10864 -0.00001 0.00000 0.00013 0.00013 2.10878 A23 2.21842 -0.00003 0.00000 -0.00070 -0.00070 2.21772 A24 1.62320 -0.00003 0.00000 -0.00056 -0.00056 1.62264 A25 2.00097 0.00001 0.00000 0.00010 0.00010 2.00107 A26 1.58367 0.00003 0.00000 0.00055 0.00055 1.58422 A27 1.52711 0.00002 0.00000 0.00027 0.00027 1.52738 A28 1.23395 0.00001 0.00000 -0.00021 -0.00021 1.23374 A29 1.93340 0.00002 0.00000 -0.00011 -0.00011 1.93328 A30 0.74745 0.00001 0.00000 0.00003 0.00003 0.74748 A31 1.57404 0.00001 0.00000 0.00005 0.00005 1.57408 A32 0.79091 0.00002 0.00000 -0.00012 -0.00012 0.79079 A33 0.82531 0.00002 0.00000 0.00001 0.00001 0.82533 A34 2.07947 0.00002 0.00000 -0.00020 -0.00020 2.07928 A35 1.45257 -0.00001 0.00000 -0.00086 -0.00086 1.45171 A36 1.90471 0.00003 0.00000 0.00018 0.00018 1.90489 A37 2.30520 0.00002 0.00000 -0.00002 -0.00002 2.30518 A38 1.72023 0.00002 0.00000 0.00032 0.00032 1.72055 A39 2.09004 -0.00001 0.00000 0.00006 0.00006 2.09010 A40 2.09376 0.00000 0.00000 0.00021 0.00021 2.09397 A41 0.72192 0.00000 0.00000 -0.00021 -0.00021 0.72172 A42 1.40504 0.00000 0.00000 -0.00004 -0.00004 1.40500 A43 1.36239 -0.00001 0.00000 -0.00088 -0.00088 1.36151 A44 1.30846 -0.00001 0.00000 -0.00029 -0.00029 1.30817 A45 2.05429 0.00000 0.00000 -0.00107 -0.00107 2.05322 A46 2.00986 0.00000 0.00000 0.00018 0.00018 2.01004 A47 1.90485 0.00002 0.00000 0.00004 0.00004 1.90489 A48 1.57394 0.00001 0.00000 0.00014 0.00014 1.57408 A49 0.82528 0.00002 0.00000 0.00004 0.00004 0.82533 A50 0.79079 0.00002 0.00000 0.00000 0.00000 0.79079 A51 2.07932 0.00002 0.00000 -0.00004 -0.00004 2.07928 A52 1.45248 -0.00001 0.00000 -0.00077 -0.00077 1.45170 A53 1.72064 0.00002 0.00000 -0.00009 -0.00009 1.72055 A54 2.30520 0.00002 0.00000 -0.00002 -0.00002 2.30518 A55 2.09005 -0.00002 0.00000 0.00005 0.00005 2.09010 A56 2.09395 -0.00001 0.00000 0.00002 0.00002 2.09397 A57 0.72184 0.00000 0.00000 -0.00013 -0.00013 0.72172 A58 1.30815 0.00000 0.00000 0.00002 0.00002 1.30817 A59 2.05372 0.00000 0.00000 -0.00050 -0.00050 2.05322 A60 1.40527 0.00000 0.00000 -0.00027 -0.00027 1.40500 A61 1.36175 0.00000 0.00000 -0.00024 -0.00024 1.36151 A62 2.00983 0.00001 0.00000 0.00021 0.00021 2.01004 D1 0.58287 0.00001 0.00000 -0.00070 -0.00070 0.58217 D2 -2.79373 0.00001 0.00000 -0.00025 -0.00025 -2.79398 D3 -2.99937 0.00000 0.00000 -0.00035 -0.00035 -2.99972 D4 -0.09278 0.00000 0.00000 0.00009 0.00009 -0.09269 D5 -0.95587 0.00000 0.00000 -0.00083 -0.00083 -0.95670 D6 1.95071 0.00000 0.00000 -0.00038 -0.00038 1.95033 D7 -1.44872 0.00000 0.00000 -0.00046 -0.00046 -1.44918 D8 1.45786 0.00000 0.00000 -0.00001 -0.00001 1.45785 D9 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D10 0.71436 0.00000 0.00000 0.00054 0.00054 0.71490 D11 2.90817 0.00000 0.00000 0.00032 0.00032 2.90849 D12 -0.71445 0.00001 0.00000 -0.00045 -0.00045 -0.71490 D13 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D14 2.19386 0.00000 0.00000 -0.00028 -0.00028 2.19359 D15 -2.90818 0.00000 0.00000 -0.00031 -0.00031 -2.90849 D16 -2.19367 0.00000 0.00000 0.00008 0.00008 -2.19359 D17 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D18 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D19 1.77231 0.00001 0.00000 -0.00014 -0.00014 1.77217 D20 2.79199 -0.00001 0.00000 -0.00036 -0.00036 2.79163 D21 2.17704 0.00000 0.00000 0.00026 0.00026 2.17730 D22 -2.09771 0.00001 0.00000 0.00007 0.00007 -2.09764 D23 2.15396 0.00000 0.00000 0.00008 0.00008 2.15404 D24 -2.35679 0.00001 0.00000 -0.00019 -0.00019 -2.35698 D25 -1.33711 -0.00001 0.00000 -0.00040 -0.00040 -1.33752 D26 -1.95207 0.00000 0.00000 0.00022 0.00022 -1.95185 D27 0.05638 0.00001 0.00000 0.00002 0.00002 0.05640 D28 2.99967 -0.00001 0.00000 0.00005 0.00005 2.99972 D29 -0.58272 -0.00001 0.00000 0.00054 0.00054 -0.58217 D30 0.95675 -0.00002 0.00000 -0.00005 -0.00005 0.95670 D31 1.44911 -0.00001 0.00000 0.00007 0.00007 1.44918 D32 0.09278 0.00000 0.00000 -0.00009 -0.00009 0.09269 D33 2.79358 -0.00001 0.00000 0.00040 0.00040 2.79398 D34 -1.95014 -0.00001 0.00000 -0.00020 -0.00020 -1.95033 D35 -1.45778 0.00000 0.00000 -0.00008 -0.00008 -1.45785 D36 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D37 -2.79162 0.00001 0.00000 -0.00001 -0.00001 -2.79163 D38 -1.77190 -0.00002 0.00000 -0.00027 -0.00027 -1.77217 D39 -2.17738 0.00000 0.00000 0.00009 0.00009 -2.17730 D40 2.09725 0.00000 0.00000 0.00039 0.00039 2.09764 D41 -2.15457 0.00000 0.00000 0.00053 0.00053 -2.15404 D42 1.33712 0.00001 0.00000 0.00040 0.00040 1.33752 D43 2.35684 -0.00001 0.00000 0.00014 0.00014 2.35698 D44 1.95136 0.00001 0.00000 0.00049 0.00049 1.95185 D45 -0.05719 0.00000 0.00000 0.00079 0.00079 -0.05640 D46 -0.37544 -0.00002 0.00000 -0.00030 -0.00030 -0.37574 D47 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D48 -0.81536 -0.00002 0.00000 -0.00014 -0.00014 -0.81550 D49 -0.33409 -0.00002 0.00000 -0.00051 -0.00051 -0.33460 D50 -2.16828 -0.00002 0.00000 -0.00012 -0.00012 -2.16840 D51 1.43599 -0.00001 0.00000 -0.00088 -0.00087 1.43512 D52 0.00030 0.00000 0.00000 -0.00031 -0.00031 0.00000 D53 0.37580 0.00002 0.00000 -0.00007 -0.00007 0.37574 D54 -0.43962 0.00001 0.00000 -0.00015 -0.00015 -0.43976 D55 0.04166 0.00000 0.00000 -0.00052 -0.00052 0.04114 D56 -1.79254 0.00000 0.00000 -0.00013 -0.00013 -1.79267 D57 1.81174 0.00001 0.00000 -0.00088 -0.00088 1.81086 D58 -0.04067 0.00000 0.00000 -0.00047 -0.00047 -0.04114 D59 0.33483 0.00002 0.00000 -0.00023 -0.00023 0.33460 D60 -0.48059 0.00000 0.00000 -0.00031 -0.00031 -0.48091 D61 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D62 -1.83351 0.00000 0.00000 -0.00029 -0.00029 -1.83381 D63 1.77076 0.00001 0.00000 -0.00105 -0.00105 1.76972 D64 0.44009 0.00000 0.00000 -0.00032 -0.00032 0.43976 D65 0.81558 0.00002 0.00000 -0.00008 -0.00008 0.81550 D66 0.00017 0.00001 0.00000 -0.00017 -0.00017 0.00000 D67 0.48144 0.00000 0.00000 -0.00054 -0.00054 0.48090 D68 -1.35275 0.00000 0.00000 -0.00015 -0.00015 -1.35290 D69 2.25152 0.00001 0.00000 -0.00090 -0.00090 2.25062 D70 1.79314 0.00000 0.00000 -0.00048 -0.00048 1.79266 D71 2.16864 0.00002 0.00000 -0.00024 -0.00024 2.16840 D72 1.35322 0.00001 0.00000 -0.00032 -0.00032 1.35290 D73 1.83450 0.00000 0.00000 -0.00069 -0.00069 1.83380 D74 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D75 -2.67861 0.00002 0.00000 -0.00106 -0.00106 -2.67966 D76 -1.81154 -0.00001 0.00000 0.00068 0.00068 -1.81086 D77 -1.43604 0.00001 0.00000 0.00092 0.00092 -1.43512 D78 -2.25146 -0.00001 0.00000 0.00084 0.00084 -2.25062 D79 -1.77019 -0.00001 0.00000 0.00047 0.00047 -1.76972 D80 2.67880 -0.00001 0.00000 0.00086 0.00086 2.67966 D81 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001398 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-6.890212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3701 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.2093 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0708 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0743 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4736 -DE/DX = 0.0 ! ! R6 R(1,16) 2.485 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3941 -DE/DX = 0.0002 ! ! R8 R(2,6) 2.8245 -DE/DX = 0.0 ! ! R9 R(2,7) 1.0745 -DE/DX = 0.0 ! ! R10 R(3,4) 1.37 -DE/DX = 0.0001 ! ! R11 R(3,5) 2.8243 -DE/DX = 0.0 ! ! R12 R(3,8) 1.0745 -DE/DX = 0.0 ! ! R13 R(4,5) 2.2089 -DE/DX = 0.0 ! ! R14 R(4,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(4,12) 1.0708 -DE/DX = 0.0 ! ! R16 R(4,13) 2.4734 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4852 -DE/DX = 0.0 ! ! R18 R(5,6) 1.376 -DE/DX = 0.0001 ! ! R19 R(5,11) 2.6709 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3852 -DE/DX = 0.0 ! ! R21 R(5,13) 1.0738 -DE/DX = 0.0 ! ! R22 R(5,14) 1.0708 -DE/DX = 0.0 ! ! R23 R(6,9) 2.3852 -DE/DX = 0.0 ! ! R24 R(6,10) 2.6714 -DE/DX = 0.0 ! ! R25 R(6,15) 1.0738 -DE/DX = 0.0 ! ! R26 R(6,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,9) 120.8181 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.9593 -DE/DX = 0.0 ! ! A3 A(2,1,15) 127.0958 -DE/DX = 0.0 ! ! A4 A(2,1,16) 93.0153 -DE/DX = 0.0 ! ! A5 A(9,1,10) 114.6535 -DE/DX = 0.0 ! ! A6 A(9,1,15) 70.6732 -DE/DX = 0.0 ! ! A7 A(9,1,16) 110.7563 -DE/DX = 0.0 ! ! A8 A(10,1,15) 90.7692 -DE/DX = 0.0 ! ! A9 A(10,1,16) 87.4954 -DE/DX = 0.0 ! ! A10 A(15,1,16) 42.8231 -DE/DX = 0.0 ! ! A11 A(1,2,3) 121.469 -DE/DX = 0.0 ! ! A12 A(1,2,7) 118.9125 -DE/DX = 0.0 ! ! A13 A(3,2,6) 89.8095 -DE/DX = 0.0 ! ! A14 A(3,2,7) 118.2747 -DE/DX = 0.0 ! ! A15 A(6,2,7) 121.0229 -DE/DX = 0.0 ! ! A16 A(2,3,4) 121.4613 -DE/DX = 0.0 ! ! A17 A(2,3,5) 89.8245 -DE/DX = 0.0 ! ! A18 A(2,3,8) 118.2853 -DE/DX = 0.0 ! ! A19 A(4,3,8) 118.9129 -DE/DX = 0.0 ! ! A20 A(5,3,8) 121.0148 -DE/DX = 0.0 ! ! A21 A(3,4,11) 119.9651 -DE/DX = 0.0 ! ! A22 A(3,4,12) 120.8163 -DE/DX = 0.0 ! ! A23 A(3,4,13) 127.1063 -DE/DX = 0.0 ! ! A24 A(3,4,14) 93.0028 -DE/DX = 0.0 ! ! A25 A(11,4,12) 114.6469 -DE/DX = 0.0 ! ! A26 A(11,4,13) 90.7379 -DE/DX = 0.0 ! ! A27 A(11,4,14) 87.4967 -DE/DX = 0.0 ! ! A28 A(12,4,13) 70.7001 -DE/DX = 0.0 ! ! A29 A(12,4,14) 110.7754 -DE/DX = 0.0 ! ! A30 A(13,4,14) 42.8256 -DE/DX = 0.0 ! ! A31 A(3,5,6) 90.1857 -DE/DX = 0.0 ! ! A32 A(3,5,11) 45.3159 -DE/DX = 0.0 ! ! A33 A(3,5,12) 47.287 -DE/DX = 0.0 ! ! A34 A(3,5,13) 119.145 -DE/DX = 0.0 ! ! A35 A(3,5,14) 83.2259 -DE/DX = 0.0 ! ! A36 A(4,5,6) 109.1316 -DE/DX = 0.0 ! ! A37 A(6,5,11) 132.0781 -DE/DX = 0.0 ! ! A38 A(6,5,12) 98.5622 -DE/DX = 0.0 ! ! A39 A(6,5,13) 119.7504 -DE/DX = 0.0 ! ! A40 A(6,5,14) 119.9635 -DE/DX = 0.0 ! ! A41 A(11,5,12) 41.3633 -DE/DX = 0.0 ! ! A42 A(11,5,13) 80.5029 -DE/DX = 0.0 ! ! A43 A(11,5,14) 78.059 -DE/DX = 0.0 ! ! A44 A(12,5,13) 74.9692 -DE/DX = 0.0 ! ! A45 A(12,5,14) 117.7021 -DE/DX = 0.0 ! ! A46 A(13,5,14) 115.1568 -DE/DX = 0.0 ! ! A47 A(1,6,5) 109.1398 -DE/DX = 0.0 ! ! A48 A(2,6,5) 90.1802 -DE/DX = 0.0 ! ! A49 A(2,6,9) 47.2853 -DE/DX = 0.0 ! ! A50 A(2,6,10) 45.3089 -DE/DX = 0.0 ! ! A51 A(2,6,15) 119.1364 -DE/DX = 0.0 ! ! A52 A(2,6,16) 83.2209 -DE/DX = 0.0 ! ! A53 A(5,6,9) 98.5853 -DE/DX = 0.0 ! ! A54 A(5,6,10) 132.0781 -DE/DX = 0.0 ! ! A55 A(5,6,15) 119.7512 -DE/DX = 0.0 ! ! A56 A(5,6,16) 119.9744 -DE/DX = 0.0 ! ! A57 A(9,6,10) 41.3587 -DE/DX = 0.0 ! ! A58 A(9,6,15) 74.9513 -DE/DX = 0.0 ! ! A59 A(9,6,16) 117.6697 -DE/DX = 0.0 ! ! A60 A(10,6,15) 80.516 -DE/DX = 0.0 ! ! A61 A(10,6,16) 78.0225 -DE/DX = 0.0 ! ! A62 A(15,6,16) 115.155 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 33.396 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -160.069 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -171.8512 -DE/DX = 0.0 ! ! D4 D(10,1,2,7) -5.3161 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) -54.7675 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) 111.7676 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -83.0056 -DE/DX = 0.0 ! ! D8 D(16,1,2,7) 83.5295 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0084 -DE/DX = 0.0 ! ! D10 D(1,2,3,5) 40.93 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 166.6257 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -40.935 -DE/DX = 0.0 ! ! D13 D(6,2,3,5) 0.0034 -DE/DX = 0.0 ! ! D14 D(6,2,3,8) 125.699 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -166.6264 -DE/DX = 0.0 ! ! D16 D(7,2,3,5) -125.688 -DE/DX = 0.0 ! ! D17 D(7,2,3,8) 0.0077 -DE/DX = 0.0 ! ! D18 D(3,2,6,5) -0.0069 -DE/DX = 0.0 ! ! D19 D(3,2,6,9) 101.546 -DE/DX = 0.0 ! ! D20 D(3,2,6,10) 159.9691 -DE/DX = 0.0 ! ! D21 D(3,2,6,15) 124.7349 -DE/DX = 0.0 ! ! D22 D(3,2,6,16) -120.1897 -DE/DX = 0.0 ! ! D23 D(7,2,6,5) 123.413 -DE/DX = 0.0 ! ! D24 D(7,2,6,9) -135.0341 -DE/DX = 0.0 ! ! D25 D(7,2,6,10) -76.611 -DE/DX = 0.0 ! ! D26 D(7,2,6,15) -111.8452 -DE/DX = 0.0 ! ! D27 D(7,2,6,16) 3.2302 -DE/DX = 0.0 ! ! D28 D(2,3,4,11) 171.8682 -DE/DX = 0.0 ! ! D29 D(2,3,4,12) -33.3873 -DE/DX = 0.0 ! ! D30 D(2,3,4,13) 54.818 -DE/DX = 0.0 ! ! D31 D(2,3,4,14) 83.0281 -DE/DX = 0.0 ! ! D32 D(8,3,4,11) 5.3157 -DE/DX = 0.0 ! ! D33 D(8,3,4,12) 160.0602 -DE/DX = 0.0 ! ! D34 D(8,3,4,13) -111.7346 -DE/DX = 0.0 ! ! D35 D(8,3,4,14) -83.5244 -DE/DX = 0.0 ! ! D36 D(2,3,5,6) -0.0069 -DE/DX = 0.0 ! ! D37 D(2,3,5,11) -159.9481 -DE/DX = 0.0 ! ! D38 D(2,3,5,12) -101.5226 -DE/DX = 0.0 ! ! D39 D(2,3,5,13) -124.7549 -DE/DX = 0.0 ! ! D40 D(2,3,5,14) 120.1637 -DE/DX = 0.0 ! ! D41 D(8,3,5,6) -123.4475 -DE/DX = 0.0 ! ! D42 D(8,3,5,11) 76.6113 -DE/DX = 0.0 ! ! D43 D(8,3,5,12) 135.0368 -DE/DX = 0.0 ! ! D44 D(8,3,5,13) 111.8045 -DE/DX = 0.0 ! ! D45 D(8,3,5,14) -3.2768 -DE/DX = 0.0 ! ! D46 D(3,5,6,1) -21.511 -DE/DX = 0.0 ! ! D47 D(3,5,6,2) 0.0034 -DE/DX = 0.0 ! ! D48 D(3,5,6,9) -46.7166 -DE/DX = 0.0 ! ! D49 D(3,5,6,10) -19.1418 -DE/DX = 0.0 ! ! D50 D(3,5,6,15) -124.2332 -DE/DX = 0.0 ! ! D51 D(3,5,6,16) 82.2764 -DE/DX = 0.0 ! ! D52 D(4,5,6,1) 0.0175 -DE/DX = 0.0 ! ! D53 D(4,5,6,2) 21.5319 -DE/DX = 0.0 ! ! D54 D(4,5,6,9) -25.1881 -DE/DX = 0.0 ! ! D55 D(4,5,6,10) 2.3867 -DE/DX = 0.0 ! ! D56 D(4,5,6,15) -102.7048 -DE/DX = 0.0 ! ! D57 D(4,5,6,16) 103.8048 -DE/DX = 0.0 ! ! D58 D(11,5,6,1) -2.3302 -DE/DX = 0.0 ! ! D59 D(11,5,6,2) 19.1842 -DE/DX = 0.0 ! ! D60 D(11,5,6,9) -27.5358 -DE/DX = 0.0 ! ! D61 D(11,5,6,10) 0.039 -DE/DX = 0.0 ! ! D62 D(11,5,6,15) -105.0524 -DE/DX = 0.0 ! ! D63 D(11,5,6,16) 101.4571 -DE/DX = 0.0 ! ! D64 D(12,5,6,1) 25.2151 -DE/DX = 0.0 ! ! D65 D(12,5,6,2) 46.7295 -DE/DX = 0.0 ! ! D66 D(12,5,6,9) 0.0095 -DE/DX = 0.0 ! ! D67 D(12,5,6,10) 27.5843 -DE/DX = 0.0 ! ! D68 D(12,5,6,15) -77.5071 -DE/DX = 0.0 ! ! D69 D(12,5,6,16) 129.0025 -DE/DX = 0.0 ! ! D70 D(13,5,6,1) 102.7396 -DE/DX = 0.0 ! ! D71 D(13,5,6,2) 124.254 -DE/DX = 0.0 ! ! D72 D(13,5,6,9) 77.534 -DE/DX = 0.0 ! ! D73 D(13,5,6,10) 105.1089 -DE/DX = 0.0 ! ! D74 D(13,5,6,15) 0.0174 -DE/DX = 0.0 ! ! D75 D(13,5,6,16) -153.473 -DE/DX = 0.0 ! ! D76 D(14,5,6,1) -103.7937 -DE/DX = 0.0 ! ! D77 D(14,5,6,2) -82.2793 -DE/DX = 0.0 ! ! D78 D(14,5,6,9) -128.9993 -DE/DX = 0.0 ! ! D79 D(14,5,6,10) -101.4244 -DE/DX = 0.0 ! ! D80 D(14,5,6,15) 153.4841 -DE/DX = 0.0 ! ! D81 D(14,5,6,16) -0.0063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP71|Freq|RHF|3-21G|C6H10|RL1210|15-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||tsopt hf||0,1 |C,-0.428607,-1.412088,0.493716|C,-1.294531,-0.696281,-0.290429|C,-1.2 93619,0.69779,-0.290403|C,-0.426829,1.412257,0.493936|C,1.529992,0.687 293,-0.230383|C,1.529334,-0.68874,-0.230237|H,-1.830434,-1.204894,-1.0 70566|H,-1.828908,1.207308,-1.070372|H,-0.123953,-1.043839,1.451959|H, -0.358122,-2.478024,0.380183|H,-0.354951,2.478146,0.380817|H,-0.122752 ,1.043374,1.45209|H,2.038447,1.219979,0.551137|H,1.425235,1.222067,-1. 152179|H,2.037016,-1.221736,0.55151|H,1.423979,-1.223768,-1.151776||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-231.6032085|RMSD=2.339e-009|RMSF= 6.709e-005|ZeroPoint=0.151875|Thermal=0.1575624|Dipole=0.2257177,-0.00 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Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:11:15 2013.