Entering Link 1 = C:\G09W\l1.exe PID= 4184. 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 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Diels Alder Cycloaddition\Ethlyene and Butadiene\MS_DA_TS_AM1_FREQ.chk ---------------------------------------- # freq am1 geom=connectivity opt=noeigen ---------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- MS_DA_TS_AM1_FREQ ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.25506 -0.69875 -0.28665 C 0.38369 -1.41425 0.5123 C 0.38374 1.41425 0.51229 C 1.25507 0.69872 -0.28666 H 0.27222 2.49819 0.37022 H 0.27218 -2.4982 0.37025 C -1.45597 0.69147 -0.25207 H -2.00078 1.24142 0.52973 H -1.30068 1.24145 -1.19154 C -1.45597 -0.69145 -0.25209 H -2.00077 -1.24141 0.52971 H -1.30072 -1.2414 -1.19158 H 0.08945 1.04735 1.50751 H 0.0894 -1.04733 1.50751 H 1.84304 -1.22271 -1.05723 H 1.84306 1.22266 -1.05726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 estimate D2E/DX2 ! ! R2 R(1,4) 1.3975 estimate D2E/DX2 ! ! R3 R(1,10) 2.7113 estimate D2E/DX2 ! ! R4 R(1,15) 1.1018 estimate D2E/DX2 ! ! R5 R(2,6) 1.0989 estimate D2E/DX2 ! ! R6 R(2,10) 2.1192 estimate D2E/DX2 ! ! R7 R(2,11) 2.3908 estimate D2E/DX2 ! ! R8 R(2,12) 2.4021 estimate D2E/DX2 ! ! R9 R(2,14) 1.1008 estimate D2E/DX2 ! ! R10 R(3,4) 1.3819 estimate D2E/DX2 ! ! R11 R(3,5) 1.0989 estimate D2E/DX2 ! ! R12 R(3,7) 2.1192 estimate D2E/DX2 ! ! R13 R(3,8) 2.3908 estimate D2E/DX2 ! ! R14 R(3,9) 2.4021 estimate D2E/DX2 ! ! R15 R(3,13) 1.1008 estimate D2E/DX2 ! ! R16 R(4,7) 2.7113 estimate D2E/DX2 ! ! R17 R(4,16) 1.1018 estimate D2E/DX2 ! ! R18 R(5,7) 2.5765 estimate D2E/DX2 ! ! R19 R(6,10) 2.5765 estimate D2E/DX2 ! ! R20 R(7,8) 1.1002 estimate D2E/DX2 ! ! R21 R(7,9) 1.0996 estimate D2E/DX2 ! ! R22 R(7,10) 1.3829 estimate D2E/DX2 ! ! R23 R(7,13) 2.3688 estimate D2E/DX2 ! ! R24 R(10,11) 1.1002 estimate D2E/DX2 ! ! R25 R(10,12) 1.0996 estimate D2E/DX2 ! ! R26 R(10,14) 2.3688 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.1841 estimate D2E/DX2 ! ! A2 A(2,1,15) 119.6452 estimate D2E/DX2 ! ! A3 A(4,1,10) 89.8461 estimate D2E/DX2 ! ! A4 A(4,1,15) 118.3932 estimate D2E/DX2 ! ! A5 A(10,1,15) 122.942 estimate D2E/DX2 ! ! A6 A(1,2,6) 119.9995 estimate D2E/DX2 ! ! A7 A(1,2,11) 126.5615 estimate D2E/DX2 ! ! A8 A(1,2,12) 89.7022 estimate D2E/DX2 ! ! A9 A(1,2,14) 121.2461 estimate D2E/DX2 ! ! A10 A(6,2,11) 88.3408 estimate D2E/DX2 ! ! A11 A(6,2,12) 84.729 estimate D2E/DX2 ! ! A12 A(6,2,14) 114.7427 estimate D2E/DX2 ! ! A13 A(11,2,12) 45.6218 estimate D2E/DX2 ! ! A14 A(11,2,14) 72.703 estimate D2E/DX2 ! ! A15 A(12,2,14) 115.4577 estimate D2E/DX2 ! ! A16 A(4,3,5) 119.9997 estimate D2E/DX2 ! ! A17 A(4,3,8) 126.5604 estimate D2E/DX2 ! ! A18 A(4,3,9) 89.7024 estimate D2E/DX2 ! ! A19 A(4,3,13) 121.2463 estimate D2E/DX2 ! ! A20 A(5,3,8) 88.3404 estimate D2E/DX2 ! ! A21 A(5,3,9) 84.7265 estimate D2E/DX2 ! ! A22 A(5,3,13) 114.7431 estimate D2E/DX2 ! ! A23 A(8,3,9) 45.6216 estimate D2E/DX2 ! ! A24 A(8,3,13) 72.7027 estimate D2E/DX2 ! ! A25 A(9,3,13) 115.458 estimate D2E/DX2 ! ! A26 A(1,4,3) 121.1843 estimate D2E/DX2 ! ! A27 A(1,4,7) 89.8462 estimate D2E/DX2 ! ! A28 A(1,4,16) 118.393 estimate D2E/DX2 ! ! A29 A(3,4,16) 119.6452 estimate D2E/DX2 ! ! A30 A(7,4,16) 122.9419 estimate D2E/DX2 ! ! A31 A(3,7,10) 109.9413 estimate D2E/DX2 ! ! A32 A(4,7,5) 47.9715 estimate D2E/DX2 ! ! A33 A(4,7,8) 120.19 estimate D2E/DX2 ! ! A34 A(4,7,9) 81.1731 estimate D2E/DX2 ! ! A35 A(4,7,10) 90.1531 estimate D2E/DX2 ! ! A36 A(4,7,13) 49.9629 estimate D2E/DX2 ! ! A37 A(5,7,8) 79.0476 estimate D2E/DX2 ! ! A38 A(5,7,9) 76.1663 estimate D2E/DX2 ! ! A39 A(5,7,10) 134.5268 estimate D2E/DX2 ! ! A40 A(5,7,13) 43.7487 estimate D2E/DX2 ! ! A41 A(8,7,9) 115.2789 estimate D2E/DX2 ! ! A42 A(8,7,10) 119.9907 estimate D2E/DX2 ! ! A43 A(8,7,13) 73.7472 estimate D2E/DX2 ! ! A44 A(9,7,10) 120.0092 estimate D2E/DX2 ! ! A45 A(9,7,13) 117.8625 estimate D2E/DX2 ! ! A46 A(10,7,13) 98.6409 estimate D2E/DX2 ! ! A47 A(1,10,6) 47.9716 estimate D2E/DX2 ! ! A48 A(1,10,7) 90.1546 estimate D2E/DX2 ! ! A49 A(1,10,11) 120.1885 estimate D2E/DX2 ! ! A50 A(1,10,12) 81.1753 estimate D2E/DX2 ! ! A51 A(1,10,14) 49.9633 estimate D2E/DX2 ! ! A52 A(2,10,7) 109.9421 estimate D2E/DX2 ! ! A53 A(6,10,7) 134.5276 estimate D2E/DX2 ! ! A54 A(6,10,11) 79.0451 estimate D2E/DX2 ! ! A55 A(6,10,12) 76.17 estimate D2E/DX2 ! ! A56 A(6,10,14) 43.7487 estimate D2E/DX2 ! ! A57 A(7,10,11) 119.9906 estimate D2E/DX2 ! ! A58 A(7,10,12) 120.0089 estimate D2E/DX2 ! ! A59 A(7,10,14) 98.6405 estimate D2E/DX2 ! ! A60 A(11,10,12) 115.2784 estimate D2E/DX2 ! ! A61 A(11,10,14) 73.7461 estimate D2E/DX2 ! ! A62 A(12,10,14) 117.8661 estimate D2E/DX2 ! ! D1 D(4,1,2,6) 169.0937 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 56.3541 estimate D2E/DX2 ! ! D3 D(4,1,2,12) 85.356 estimate D2E/DX2 ! ! D4 D(4,1,2,14) -34.6193 estimate D2E/DX2 ! ! D5 D(15,1,2,6) -0.644 estimate D2E/DX2 ! ! D6 D(15,1,2,11) -113.3836 estimate D2E/DX2 ! ! D7 D(15,1,2,12) -84.3817 estimate D2E/DX2 ! ! D8 D(15,1,2,14) 155.643 estimate D2E/DX2 ! ! D9 D(2,1,4,3) 0.0013 estimate D2E/DX2 ! ! D10 D(2,1,4,7) -41.7865 estimate D2E/DX2 ! ! D11 D(2,1,4,16) -169.862 estimate D2E/DX2 ! ! D12 D(10,1,4,3) 41.7883 estimate D2E/DX2 ! ! D13 D(10,1,4,7) 0.0005 estimate D2E/DX2 ! ! D14 D(10,1,4,16) -128.0749 estimate D2E/DX2 ! ! D15 D(15,1,4,3) 169.8639 estimate D2E/DX2 ! ! D16 D(15,1,4,7) 128.0762 estimate D2E/DX2 ! ! D17 D(15,1,4,16) 0.0007 estimate D2E/DX2 ! ! D18 D(4,1,10,6) -160.3266 estimate D2E/DX2 ! ! D19 D(4,1,10,7) -0.0011 estimate D2E/DX2 ! ! D20 D(4,1,10,11) -125.4417 estimate D2E/DX2 ! ! D21 D(4,1,10,12) 120.3773 estimate D2E/DX2 ! ! D22 D(4,1,10,14) -101.1847 estimate D2E/DX2 ! ! D23 D(15,1,10,6) 75.2793 estimate D2E/DX2 ! ! D24 D(15,1,10,7) -124.3951 estimate D2E/DX2 ! ! D25 D(15,1,10,11) 110.1642 estimate D2E/DX2 ! ! D26 D(15,1,10,12) -4.0167 estimate D2E/DX2 ! ! D27 D(15,1,10,14) 134.4212 estimate D2E/DX2 ! ! D28 D(5,3,4,1) -169.092 estimate D2E/DX2 ! ! D29 D(5,3,4,16) 0.6463 estimate D2E/DX2 ! ! D30 D(8,3,4,1) -56.3538 estimate D2E/DX2 ! ! D31 D(8,3,4,16) 113.3844 estimate D2E/DX2 ! ! D32 D(9,3,4,1) -85.3571 estimate D2E/DX2 ! ! D33 D(9,3,4,16) 84.3812 estimate D2E/DX2 ! ! D34 D(13,3,4,1) 34.6187 estimate D2E/DX2 ! ! D35 D(13,3,4,16) -155.643 estimate D2E/DX2 ! ! D36 D(1,4,7,5) 160.3268 estimate D2E/DX2 ! ! D37 D(1,4,7,8) 125.4393 estimate D2E/DX2 ! ! D38 D(1,4,7,9) -120.3802 estimate D2E/DX2 ! ! D39 D(1,4,7,10) -0.0011 estimate D2E/DX2 ! ! D40 D(1,4,7,13) 101.1846 estimate D2E/DX2 ! ! D41 D(16,4,7,5) -75.2793 estimate D2E/DX2 ! ! D42 D(16,4,7,8) -110.1668 estimate D2E/DX2 ! ! D43 D(16,4,7,9) 4.0137 estimate D2E/DX2 ! ! D44 D(16,4,7,10) 124.3929 estimate D2E/DX2 ! ! D45 D(16,4,7,13) -134.4214 estimate D2E/DX2 ! ! D46 D(3,7,10,1) -23.2922 estimate D2E/DX2 ! ! D47 D(3,7,10,2) 0.0016 estimate D2E/DX2 ! ! D48 D(3,7,10,6) -2.7562 estimate D2E/DX2 ! ! D49 D(3,7,10,11) 102.3092 estimate D2E/DX2 ! ! D50 D(3,7,10,12) -103.1784 estimate D2E/DX2 ! ! D51 D(3,7,10,14) 26.147 estimate D2E/DX2 ! ! D52 D(4,7,10,1) 0.0005 estimate D2E/DX2 ! ! D53 D(4,7,10,2) 23.2943 estimate D2E/DX2 ! ! D54 D(4,7,10,6) 20.5366 estimate D2E/DX2 ! ! D55 D(4,7,10,11) 125.6019 estimate D2E/DX2 ! ! D56 D(4,7,10,12) -79.8857 estimate D2E/DX2 ! ! D57 D(4,7,10,14) 49.4397 estimate D2E/DX2 ! ! D58 D(5,7,10,1) -20.5327 estimate D2E/DX2 ! ! D59 D(5,7,10,2) 2.761 estimate D2E/DX2 ! ! D60 D(5,7,10,6) 0.0033 estimate D2E/DX2 ! ! D61 D(5,7,10,11) 105.0686 estimate D2E/DX2 ! ! D62 D(5,7,10,12) -100.4189 estimate D2E/DX2 ! ! D63 D(5,7,10,14) 28.9065 estimate D2E/DX2 ! ! D64 D(8,7,10,1) -125.6016 estimate D2E/DX2 ! ! D65 D(8,7,10,2) -102.3079 estimate D2E/DX2 ! ! D66 D(8,7,10,6) -105.0656 estimate D2E/DX2 ! ! D67 D(8,7,10,11) -0.0003 estimate D2E/DX2 ! ! D68 D(8,7,10,12) 154.5122 estimate D2E/DX2 ! ! D69 D(8,7,10,14) -76.1624 estimate D2E/DX2 ! ! D70 D(9,7,10,1) 79.8833 estimate D2E/DX2 ! ! D71 D(9,7,10,2) 103.1771 estimate D2E/DX2 ! ! D72 D(9,7,10,6) 100.4193 estimate D2E/DX2 ! ! D73 D(9,7,10,11) -154.5153 estimate D2E/DX2 ! ! D74 D(9,7,10,12) -0.0029 estimate D2E/DX2 ! ! D75 D(9,7,10,14) 129.3225 estimate D2E/DX2 ! ! D76 D(13,7,10,1) -49.4379 estimate D2E/DX2 ! ! D77 D(13,7,10,2) -26.1441 estimate D2E/DX2 ! ! D78 D(13,7,10,6) -28.9019 estimate D2E/DX2 ! ! D79 D(13,7,10,11) 76.1635 estimate D2E/DX2 ! ! D80 D(13,7,10,12) -129.3241 estimate D2E/DX2 ! ! D81 D(13,7,10,14) 0.0013 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255055 -0.698753 -0.286651 2 6 0 0.383688 -1.414252 0.512297 3 6 0 0.383735 1.414252 0.512293 4 6 0 1.255068 0.698723 -0.286661 5 1 0 0.272219 2.498191 0.370216 6 1 0 0.272177 -2.498197 0.370250 7 6 0 -1.455974 0.691472 -0.252074 8 1 0 -2.000783 1.241415 0.529732 9 1 0 -1.300678 1.241452 -1.191541 10 6 0 -1.455970 -0.691445 -0.252090 11 1 0 -2.000774 -1.241408 0.529708 12 1 0 -1.300717 -1.241399 -1.191583 13 1 0 0.089450 1.047346 1.507514 14 1 0 0.089400 -1.047327 1.507507 15 1 0 1.843041 -1.222711 -1.057233 16 1 0 1.843055 1.222657 -1.057258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421219 2.828504 0.000000 4 C 1.397476 2.421219 1.381858 0.000000 5 H 3.408503 3.916609 1.098884 2.153036 0.000000 6 H 2.153037 1.098885 3.916616 3.408505 4.996388 7 C 3.046900 2.898740 2.119244 2.711272 2.576457 8 H 3.877011 3.569114 2.390837 3.400232 2.602205 9 H 3.333915 3.576719 2.402115 2.764996 2.548035 10 C 2.711255 2.119217 2.898751 3.046882 3.680717 11 H 3.400197 2.390782 3.569134 3.876993 4.379102 12 H 2.765020 2.402146 3.576738 3.333916 4.347169 13 H 2.761616 2.671422 1.100767 2.167779 1.852512 14 H 2.167777 1.100764 2.671414 2.761614 3.727942 15 H 1.101842 2.151702 3.398023 2.152069 4.283714 16 H 2.152068 3.398021 2.151700 1.101842 2.476327 6 7 8 9 10 6 H 0.000000 7 C 3.680731 0.000000 8 H 4.379096 1.100216 0.000000 9 H 4.347187 1.099633 1.858206 0.000000 10 C 2.576461 1.382917 2.154998 2.154710 0.000000 11 H 2.602163 2.154998 2.482823 3.101198 1.100218 12 H 2.548109 2.154709 3.101191 2.482851 1.099636 13 H 3.727953 2.368783 2.315771 3.042208 2.916834 14 H 1.852508 2.916801 3.250115 3.802063 2.368755 15 H 2.476325 3.898189 4.833773 3.996637 3.437146 16 H 4.283712 3.437160 4.158603 3.146656 3.898160 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.250159 3.802110 0.000000 14 H 2.315726 3.042232 2.094673 0.000000 15 H 4.158563 3.146683 3.847878 3.111898 0.000000 16 H 4.833746 3.996613 3.111900 3.847876 2.445368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255054 0.698754 -0.286651 2 6 0 -0.383687 1.414252 0.512297 3 6 0 -0.383736 -1.414252 0.512293 4 6 0 -1.255069 -0.698722 -0.286661 5 1 0 -0.272221 -2.498191 0.370216 6 1 0 -0.272175 2.498197 0.370250 7 6 0 1.455973 -0.691473 -0.252074 8 1 0 2.000782 -1.241417 0.529732 9 1 0 1.300677 -1.241453 -1.191541 10 6 0 1.455971 0.691444 -0.252090 11 1 0 2.000775 1.241406 0.529708 12 1 0 1.300718 1.241398 -1.191583 13 1 0 -0.089451 -1.047346 1.507514 14 1 0 -0.089399 1.047327 1.507507 15 1 0 -1.843040 1.222713 -1.057233 16 1 0 -1.843056 -1.222655 -1.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763997 3.8584378 2.4541869 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000074207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654645108 A.U. after 14 cycles Convg = 0.4964D-08 -V/T = 1.0052 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891997 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 H 0.000000 0.890073 0.000000 0.000000 15 H 0.000000 0.000000 0.878539 0.000000 16 H 0.000000 0.000000 0.000000 0.878540 Mulliken atomic charges: 1 1 C -0.165125 2 C -0.169132 3 C -0.169135 4 C -0.165124 5 H 0.102384 6 H 0.102384 7 C -0.212140 8 H 0.104621 9 H 0.108003 10 C -0.212134 11 H 0.104620 12 H 0.108003 13 H 0.109928 14 H 0.109927 15 H 0.121461 16 H 0.121460 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C 0.043178 3 C 0.043177 4 C -0.043664 7 C 0.000484 10 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.422000074207D+02 E-N=-2.403676447457D+02 KE=-2.140089628708D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008430 0.000008920 -0.000005258 2 6 -0.000011537 -0.000001757 0.000000799 3 6 -0.000015703 0.000001078 0.000002634 4 6 0.000009967 -0.000009484 -0.000004993 5 1 0.000002406 0.000002359 0.000000769 6 1 0.000001261 -0.000001343 -0.000000155 7 6 0.000007972 0.000006804 0.000004863 8 1 -0.000001291 0.000000817 0.000000728 9 1 -0.000002266 0.000000570 -0.000002904 10 6 0.000003516 -0.000008912 0.000003856 11 1 -0.000003020 -0.000000099 -0.000000240 12 1 0.000000150 0.000000058 -0.000000604 13 1 -0.000000009 0.000000177 -0.000000837 14 1 -0.000000101 0.000000564 0.000001619 15 1 -0.000000001 0.000000162 0.000000005 16 1 0.000000225 0.000000085 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015703 RMS 0.000004721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008485 RMS 0.000001342 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01796 0.02291 0.02560 0.02962 0.03554 Eigenvalues --- 0.03703 0.03932 0.04283 0.04448 0.04874 Eigenvalues --- 0.04966 0.05327 0.05551 0.05664 0.06063 Eigenvalues --- 0.06231 0.06368 0.06944 0.07576 0.08368 Eigenvalues --- 0.09331 0.09905 0.10236 0.12236 0.12933 Eigenvalues --- 0.13266 0.13345 0.16727 0.24937 0.25006 Eigenvalues --- 0.27771 0.28108 0.28425 0.28810 0.29348 Eigenvalues --- 0.29434 0.33479 0.33479 0.35951 0.37504 Eigenvalues --- 0.42003 0.47515 RFO step: Lambda= 0.00000000D+00 EMin= 1.79613381D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00001 0.00000 0.00002 0.00002 2.61136 R2 2.64085 0.00000 0.00000 -0.00001 -0.00001 2.64084 R3 5.12353 0.00000 0.00000 0.00002 0.00002 5.12355 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R6 4.00474 0.00000 0.00000 -0.00003 -0.00003 4.00471 R7 4.51792 0.00000 0.00000 0.00000 0.00000 4.51792 R8 4.53940 0.00000 0.00000 -0.00002 -0.00002 4.53938 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61133 0.00001 0.00000 0.00002 0.00002 2.61136 R11 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R12 4.00479 0.00000 0.00000 -0.00004 -0.00004 4.00476 R13 4.51803 0.00000 0.00000 -0.00002 -0.00002 4.51801 R14 4.53934 0.00000 0.00000 -0.00001 -0.00001 4.53933 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 5.12356 0.00000 0.00000 0.00001 0.00001 5.12358 R17 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R18 4.86880 0.00000 0.00000 0.00000 0.00000 4.86880 R19 4.86881 0.00000 0.00000 -0.00001 -0.00001 4.86880 R20 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R21 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R22 2.61333 0.00001 0.00000 0.00001 0.00001 2.61335 R23 4.47635 0.00000 0.00000 -0.00003 -0.00003 4.47632 R24 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 4.47630 0.00000 0.00000 -0.00002 -0.00002 4.47628 A1 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.14574 0.00000 0.00000 0.00000 0.00000 2.14575 A6 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A7 2.20892 0.00000 0.00000 0.00002 0.00002 2.20893 A8 1.56560 0.00000 0.00000 0.00001 0.00001 1.56561 A9 2.11614 0.00000 0.00000 0.00000 0.00000 2.11614 A10 1.54184 0.00000 0.00000 0.00001 0.00001 1.54184 A11 1.47880 0.00000 0.00000 0.00001 0.00001 1.47881 A12 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A13 0.79625 0.00000 0.00000 0.00000 0.00000 0.79625 A14 1.26891 0.00000 0.00000 0.00000 0.00000 1.26891 A15 2.01512 0.00000 0.00000 0.00000 0.00000 2.01512 A16 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A17 2.20890 0.00000 0.00000 0.00002 0.00002 2.20891 A18 1.56560 0.00000 0.00000 0.00001 0.00001 1.56562 A19 2.11615 0.00000 0.00000 0.00000 0.00000 2.11614 A20 1.54183 0.00000 0.00000 0.00001 0.00001 1.54184 A21 1.47876 0.00000 0.00000 0.00001 0.00001 1.47877 A22 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A23 0.79625 0.00000 0.00000 0.00000 0.00000 0.79625 A24 1.26890 0.00000 0.00000 0.00000 0.00000 1.26890 A25 2.01512 0.00000 0.00000 0.00000 0.00000 2.01512 A26 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A27 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A28 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A29 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A30 2.14574 0.00000 0.00000 0.00000 0.00000 2.14574 A31 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A32 0.83726 0.00000 0.00000 0.00000 0.00000 0.83726 A33 2.09771 0.00000 0.00000 0.00001 0.00001 2.09772 A34 1.41674 0.00000 0.00000 0.00001 0.00001 1.41675 A35 1.57347 0.00000 0.00000 0.00000 0.00000 1.57347 A36 0.87202 0.00000 0.00000 0.00000 0.00000 0.87202 A37 1.37964 0.00000 0.00000 0.00000 0.00000 1.37964 A38 1.32935 0.00000 0.00000 0.00001 0.00001 1.32936 A39 2.34794 0.00000 0.00000 0.00000 0.00000 2.34794 A40 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A41 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A42 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A43 1.28713 0.00000 0.00000 0.00000 0.00000 1.28713 A44 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A45 2.05709 0.00000 0.00000 0.00001 0.00001 2.05710 A46 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A47 0.83726 0.00000 0.00000 0.00000 0.00000 0.83726 A48 1.57349 0.00000 0.00000 0.00000 0.00000 1.57349 A49 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A50 1.41678 0.00000 0.00000 0.00000 0.00000 1.41678 A51 0.87202 0.00000 0.00000 0.00000 0.00000 0.87203 A52 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A53 2.34795 0.00000 0.00000 0.00000 0.00000 2.34795 A54 1.37960 0.00000 0.00000 0.00001 0.00001 1.37961 A55 1.32942 0.00000 0.00000 0.00000 0.00000 1.32942 A56 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A57 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A58 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A59 1.72160 0.00000 0.00000 0.00000 0.00000 1.72160 A60 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A61 1.28711 0.00000 0.00000 0.00001 0.00001 1.28712 A62 2.05715 0.00000 0.00000 0.00000 0.00000 2.05716 D1 2.95124 0.00000 0.00000 0.00001 0.00001 2.95125 D2 0.98356 0.00000 0.00000 -0.00001 -0.00001 0.98356 D3 1.48974 0.00000 0.00000 -0.00001 -0.00001 1.48974 D4 -0.60422 0.00000 0.00000 -0.00002 -0.00002 -0.60424 D5 -0.01124 0.00000 0.00000 0.00002 0.00002 -0.01122 D6 -1.97892 0.00000 0.00000 0.00000 0.00000 -1.97892 D7 -1.47274 0.00000 0.00000 0.00000 0.00000 -1.47274 D8 2.71648 0.00000 0.00000 -0.00001 -0.00001 2.71647 D9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D10 -0.72931 0.00000 0.00000 0.00002 0.00002 -0.72930 D11 -2.96465 0.00000 0.00000 0.00001 0.00001 -2.96464 D12 0.72934 0.00000 0.00000 -0.00002 -0.00002 0.72932 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D14 -2.23533 0.00000 0.00000 -0.00001 -0.00001 -2.23534 D15 2.96468 0.00000 0.00000 -0.00001 -0.00001 2.96467 D16 2.23535 0.00000 0.00000 0.00001 0.00001 2.23536 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -2.79823 0.00000 0.00000 0.00000 0.00000 -2.79823 D19 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D20 -2.18937 0.00000 0.00000 0.00000 0.00000 -2.18938 D21 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 D22 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D23 1.31387 0.00000 0.00000 -0.00001 -0.00001 1.31387 D24 -2.17110 0.00000 0.00000 0.00000 0.00000 -2.17111 D25 1.92273 0.00000 0.00000 -0.00001 -0.00001 1.92272 D26 -0.07011 0.00000 0.00000 -0.00001 -0.00001 -0.07011 D27 2.34609 0.00000 0.00000 -0.00001 -0.00001 2.34609 D28 -2.95121 0.00000 0.00000 -0.00002 -0.00002 -2.95123 D29 0.01128 0.00000 0.00000 -0.00003 -0.00003 0.01125 D30 -0.98356 0.00000 0.00000 0.00001 0.00001 -0.98355 D31 1.97893 0.00000 0.00000 0.00000 0.00000 1.97893 D32 -1.48976 0.00000 0.00000 0.00001 0.00001 -1.48975 D33 1.47273 0.00000 0.00000 0.00000 0.00000 1.47272 D34 0.60421 0.00000 0.00000 0.00002 0.00002 0.60423 D35 -2.71648 0.00000 0.00000 0.00001 0.00001 -2.71647 D36 2.79823 0.00000 0.00000 0.00000 0.00000 2.79823 D37 2.18933 0.00000 0.00000 0.00001 0.00001 2.18933 D38 -2.10103 0.00000 0.00000 0.00001 0.00001 -2.10103 D39 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D40 1.76600 0.00000 0.00000 0.00000 0.00000 1.76601 D41 -1.31387 0.00000 0.00000 0.00001 0.00001 -1.31386 D42 -1.92277 0.00000 0.00000 0.00001 0.00001 -1.92276 D43 0.07005 0.00000 0.00000 0.00001 0.00001 0.07006 D44 2.17107 0.00000 0.00000 0.00001 0.00001 2.17107 D45 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D46 -0.40653 0.00000 0.00000 0.00000 0.00000 -0.40653 D47 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D48 -0.04810 0.00000 0.00000 0.00000 0.00000 -0.04811 D49 1.78563 0.00000 0.00000 0.00001 0.00001 1.78564 D50 -1.80080 0.00000 0.00000 0.00000 0.00000 -1.80080 D51 0.45635 0.00000 0.00000 0.00000 0.00000 0.45635 D52 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D53 0.40656 0.00000 0.00000 0.00000 0.00000 0.40656 D54 0.35843 0.00000 0.00000 0.00000 0.00000 0.35843 D55 2.19217 0.00000 0.00000 0.00001 0.00001 2.19218 D56 -1.39427 0.00000 0.00000 0.00000 0.00000 -1.39427 D57 0.86289 0.00000 0.00000 0.00000 0.00000 0.86289 D58 -0.35836 0.00000 0.00000 0.00000 0.00000 -0.35836 D59 0.04819 0.00000 0.00000 0.00000 0.00000 0.04819 D60 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D61 1.83379 0.00000 0.00000 0.00001 0.00001 1.83381 D62 -1.75264 0.00000 0.00000 0.00000 0.00000 -1.75264 D63 0.50451 0.00000 0.00000 0.00000 0.00000 0.50452 D64 -2.19216 0.00000 0.00000 -0.00001 -0.00001 -2.19217 D65 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D66 -1.83374 0.00000 0.00000 -0.00001 -0.00001 -1.83375 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.69675 0.00000 0.00000 -0.00001 -0.00001 2.69674 D69 -1.32929 0.00000 0.00000 -0.00001 -0.00001 -1.32929 D70 1.39423 0.00000 0.00000 0.00001 0.00001 1.39424 D71 1.80078 0.00000 0.00000 0.00001 0.00001 1.80079 D72 1.75265 0.00000 0.00000 0.00001 0.00001 1.75265 D73 -2.69680 0.00000 0.00000 0.00002 0.00002 -2.69678 D74 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D75 2.25710 0.00000 0.00000 0.00001 0.00001 2.25712 D76 -0.86285 0.00000 0.00000 0.00000 0.00000 -0.86286 D77 -0.45630 0.00000 0.00000 -0.00001 -0.00001 -0.45631 D78 -0.50443 0.00000 0.00000 -0.00001 -0.00001 -0.50444 D79 1.32930 0.00000 0.00000 0.00001 0.00001 1.32931 D80 -2.25713 0.00000 0.00000 0.00000 0.00000 -2.25713 D81 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-7.108579D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,10) 2.7113 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1192 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3908 -DE/DX = 0.0 ! ! R8 R(2,12) 2.4021 -DE/DX = 0.0 ! ! R9 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(3,7) 2.1192 -DE/DX = 0.0 ! ! R13 R(3,8) 2.3908 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4021 -DE/DX = 0.0 ! ! R15 R(3,13) 1.1008 -DE/DX = 0.0 ! ! R16 R(4,7) 2.7113 -DE/DX = 0.0 ! ! R17 R(4,16) 1.1018 -DE/DX = 0.0 ! ! R18 R(5,7) 2.5765 -DE/DX = 0.0 ! ! R19 R(6,10) 2.5765 -DE/DX = 0.0 ! ! R20 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R22 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R23 R(7,13) 2.3688 -DE/DX = 0.0 ! ! R24 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R25 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R26 R(10,14) 2.3688 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1841 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6452 -DE/DX = 0.0 ! ! A3 A(4,1,10) 89.8461 -DE/DX = 0.0 ! ! A4 A(4,1,15) 118.3932 -DE/DX = 0.0 ! ! A5 A(10,1,15) 122.942 -DE/DX = 0.0 ! ! A6 A(1,2,6) 119.9995 -DE/DX = 0.0 ! ! A7 A(1,2,11) 126.5615 -DE/DX = 0.0 ! ! A8 A(1,2,12) 89.7022 -DE/DX = 0.0 ! ! A9 A(1,2,14) 121.2461 -DE/DX = 0.0 ! ! A10 A(6,2,11) 88.3408 -DE/DX = 0.0 ! ! A11 A(6,2,12) 84.729 -DE/DX = 0.0 ! ! A12 A(6,2,14) 114.7427 -DE/DX = 0.0 ! ! A13 A(11,2,12) 45.6218 -DE/DX = 0.0 ! ! A14 A(11,2,14) 72.703 -DE/DX = 0.0 ! ! A15 A(12,2,14) 115.4577 -DE/DX = 0.0 ! ! A16 A(4,3,5) 119.9997 -DE/DX = 0.0 ! ! A17 A(4,3,8) 126.5604 -DE/DX = 0.0 ! ! A18 A(4,3,9) 89.7024 -DE/DX = 0.0 ! ! A19 A(4,3,13) 121.2463 -DE/DX = 0.0 ! ! A20 A(5,3,8) 88.3404 -DE/DX = 0.0 ! ! A21 A(5,3,9) 84.7265 -DE/DX = 0.0 ! ! A22 A(5,3,13) 114.7431 -DE/DX = 0.0 ! ! A23 A(8,3,9) 45.6216 -DE/DX = 0.0 ! ! A24 A(8,3,13) 72.7027 -DE/DX = 0.0 ! ! A25 A(9,3,13) 115.458 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1843 -DE/DX = 0.0 ! ! A27 A(1,4,7) 89.8462 -DE/DX = 0.0 ! ! A28 A(1,4,16) 118.393 -DE/DX = 0.0 ! ! A29 A(3,4,16) 119.6452 -DE/DX = 0.0 ! ! A30 A(7,4,16) 122.9419 -DE/DX = 0.0 ! ! A31 A(3,7,10) 109.9413 -DE/DX = 0.0 ! ! A32 A(4,7,5) 47.9715 -DE/DX = 0.0 ! ! A33 A(4,7,8) 120.19 -DE/DX = 0.0 ! ! A34 A(4,7,9) 81.1731 -DE/DX = 0.0 ! ! A35 A(4,7,10) 90.1531 -DE/DX = 0.0 ! ! A36 A(4,7,13) 49.9629 -DE/DX = 0.0 ! ! A37 A(5,7,8) 79.0476 -DE/DX = 0.0 ! ! A38 A(5,7,9) 76.1663 -DE/DX = 0.0 ! ! A39 A(5,7,10) 134.5268 -DE/DX = 0.0 ! ! A40 A(5,7,13) 43.7487 -DE/DX = 0.0 ! ! A41 A(8,7,9) 115.2789 -DE/DX = 0.0 ! ! A42 A(8,7,10) 119.9907 -DE/DX = 0.0 ! ! A43 A(8,7,13) 73.7472 -DE/DX = 0.0 ! ! A44 A(9,7,10) 120.0092 -DE/DX = 0.0 ! ! A45 A(9,7,13) 117.8625 -DE/DX = 0.0 ! ! A46 A(10,7,13) 98.6409 -DE/DX = 0.0 ! ! A47 A(1,10,6) 47.9716 -DE/DX = 0.0 ! ! A48 A(1,10,7) 90.1546 -DE/DX = 0.0 ! ! A49 A(1,10,11) 120.1885 -DE/DX = 0.0 ! ! A50 A(1,10,12) 81.1753 -DE/DX = 0.0 ! ! A51 A(1,10,14) 49.9633 -DE/DX = 0.0 ! ! A52 A(2,10,7) 109.9421 -DE/DX = 0.0 ! ! A53 A(6,10,7) 134.5276 -DE/DX = 0.0 ! ! A54 A(6,10,11) 79.0451 -DE/DX = 0.0 ! ! A55 A(6,10,12) 76.17 -DE/DX = 0.0 ! ! A56 A(6,10,14) 43.7487 -DE/DX = 0.0 ! ! A57 A(7,10,11) 119.9906 -DE/DX = 0.0 ! ! A58 A(7,10,12) 120.0089 -DE/DX = 0.0 ! ! A59 A(7,10,14) 98.6405 -DE/DX = 0.0 ! ! A60 A(11,10,12) 115.2784 -DE/DX = 0.0 ! ! A61 A(11,10,14) 73.7461 -DE/DX = 0.0 ! ! A62 A(12,10,14) 117.8661 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0937 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 56.3541 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 85.356 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) -34.6193 -DE/DX = 0.0 ! ! D5 D(15,1,2,6) -0.644 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -113.3836 -DE/DX = 0.0 ! ! D7 D(15,1,2,12) -84.3817 -DE/DX = 0.0 ! ! D8 D(15,1,2,14) 155.643 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) -41.7865 -DE/DX = 0.0 ! ! D11 D(2,1,4,16) -169.862 -DE/DX = 0.0 ! ! D12 D(10,1,4,3) 41.7883 -DE/DX = 0.0 ! ! D13 D(10,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D14 D(10,1,4,16) -128.0749 -DE/DX = 0.0 ! ! D15 D(15,1,4,3) 169.8639 -DE/DX = 0.0 ! ! D16 D(15,1,4,7) 128.0762 -DE/DX = 0.0 ! ! D17 D(15,1,4,16) 0.0007 -DE/DX = 0.0 ! ! D18 D(4,1,10,6) -160.3266 -DE/DX = 0.0 ! ! D19 D(4,1,10,7) -0.0011 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) -125.4417 -DE/DX = 0.0 ! ! D21 D(4,1,10,12) 120.3773 -DE/DX = 0.0 ! ! D22 D(4,1,10,14) -101.1847 -DE/DX = 0.0 ! ! D23 D(15,1,10,6) 75.2793 -DE/DX = 0.0 ! ! D24 D(15,1,10,7) -124.3951 -DE/DX = 0.0 ! ! D25 D(15,1,10,11) 110.1642 -DE/DX = 0.0 ! ! D26 D(15,1,10,12) -4.0167 -DE/DX = 0.0 ! ! D27 D(15,1,10,14) 134.4212 -DE/DX = 0.0 ! ! D28 D(5,3,4,1) -169.092 -DE/DX = 0.0 ! ! D29 D(5,3,4,16) 0.6463 -DE/DX = 0.0 ! ! D30 D(8,3,4,1) -56.3538 -DE/DX = 0.0 ! ! D31 D(8,3,4,16) 113.3844 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -85.3571 -DE/DX = 0.0 ! ! D33 D(9,3,4,16) 84.3812 -DE/DX = 0.0 ! ! D34 D(13,3,4,1) 34.6187 -DE/DX = 0.0 ! ! D35 D(13,3,4,16) -155.643 -DE/DX = 0.0 ! ! D36 D(1,4,7,5) 160.3268 -DE/DX = 0.0 ! ! D37 D(1,4,7,8) 125.4393 -DE/DX = 0.0 ! ! D38 D(1,4,7,9) -120.3802 -DE/DX = 0.0 ! ! D39 D(1,4,7,10) -0.0011 -DE/DX = 0.0 ! ! D40 D(1,4,7,13) 101.1846 -DE/DX = 0.0 ! ! D41 D(16,4,7,5) -75.2793 -DE/DX = 0.0 ! ! D42 D(16,4,7,8) -110.1668 -DE/DX = 0.0 ! ! D43 D(16,4,7,9) 4.0137 -DE/DX = 0.0 ! ! D44 D(16,4,7,10) 124.3929 -DE/DX = 0.0 ! ! D45 D(16,4,7,13) -134.4214 -DE/DX = 0.0 ! ! D46 D(3,7,10,1) -23.2922 -DE/DX = 0.0 ! ! D47 D(3,7,10,2) 0.0016 -DE/DX = 0.0 ! ! D48 D(3,7,10,6) -2.7562 -DE/DX = 0.0 ! ! D49 D(3,7,10,11) 102.3092 -DE/DX = 0.0 ! ! D50 D(3,7,10,12) -103.1784 -DE/DX = 0.0 ! ! D51 D(3,7,10,14) 26.147 -DE/DX = 0.0 ! ! D52 D(4,7,10,1) 0.0005 -DE/DX = 0.0 ! ! D53 D(4,7,10,2) 23.2943 -DE/DX = 0.0 ! ! D54 D(4,7,10,6) 20.5366 -DE/DX = 0.0 ! ! D55 D(4,7,10,11) 125.6019 -DE/DX = 0.0 ! ! D56 D(4,7,10,12) -79.8857 -DE/DX = 0.0 ! ! D57 D(4,7,10,14) 49.4397 -DE/DX = 0.0 ! ! D58 D(5,7,10,1) -20.5327 -DE/DX = 0.0 ! ! D59 D(5,7,10,2) 2.761 -DE/DX = 0.0 ! ! D60 D(5,7,10,6) 0.0033 -DE/DX = 0.0 ! ! D61 D(5,7,10,11) 105.0686 -DE/DX = 0.0 ! ! D62 D(5,7,10,12) -100.4189 -DE/DX = 0.0 ! ! D63 D(5,7,10,14) 28.9065 -DE/DX = 0.0 ! ! D64 D(8,7,10,1) -125.6016 -DE/DX = 0.0 ! ! D65 D(8,7,10,2) -102.3079 -DE/DX = 0.0 ! ! D66 D(8,7,10,6) -105.0656 -DE/DX = 0.0 ! ! D67 D(8,7,10,11) -0.0003 -DE/DX = 0.0 ! ! D68 D(8,7,10,12) 154.5122 -DE/DX = 0.0 ! ! D69 D(8,7,10,14) -76.1624 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 79.8833 -DE/DX = 0.0 ! ! D71 D(9,7,10,2) 103.1771 -DE/DX = 0.0 ! ! D72 D(9,7,10,6) 100.4193 -DE/DX = 0.0 ! ! D73 D(9,7,10,11) -154.5153 -DE/DX = 0.0 ! ! D74 D(9,7,10,12) -0.0029 -DE/DX = 0.0 ! ! D75 D(9,7,10,14) 129.3225 -DE/DX = 0.0 ! ! D76 D(13,7,10,1) -49.4379 -DE/DX = 0.0 ! ! D77 D(13,7,10,2) -26.1441 -DE/DX = 0.0 ! ! D78 D(13,7,10,6) -28.9019 -DE/DX = 0.0 ! ! D79 D(13,7,10,11) 76.1635 -DE/DX = 0.0 ! ! D80 D(13,7,10,12) -129.3241 -DE/DX = 0.0 ! ! D81 D(13,7,10,14) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255055 -0.698753 -0.286651 2 6 0 0.383688 -1.414252 0.512297 3 6 0 0.383735 1.414252 0.512293 4 6 0 1.255068 0.698723 -0.286661 5 1 0 0.272219 2.498191 0.370216 6 1 0 0.272177 -2.498197 0.370250 7 6 0 -1.455974 0.691472 -0.252074 8 1 0 -2.000783 1.241415 0.529732 9 1 0 -1.300678 1.241452 -1.191541 10 6 0 -1.455970 -0.691445 -0.252090 11 1 0 -2.000774 -1.241408 0.529708 12 1 0 -1.300717 -1.241399 -1.191583 13 1 0 0.089450 1.047346 1.507514 14 1 0 0.089400 -1.047327 1.507507 15 1 0 1.843041 -1.222711 -1.057233 16 1 0 1.843055 1.222657 -1.057258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421219 2.828504 0.000000 4 C 1.397476 2.421219 1.381858 0.000000 5 H 3.408503 3.916609 1.098884 2.153036 0.000000 6 H 2.153037 1.098885 3.916616 3.408505 4.996388 7 C 3.046900 2.898740 2.119244 2.711272 2.576457 8 H 3.877011 3.569114 2.390837 3.400232 2.602205 9 H 3.333915 3.576719 2.402115 2.764996 2.548035 10 C 2.711255 2.119217 2.898751 3.046882 3.680717 11 H 3.400197 2.390782 3.569134 3.876993 4.379102 12 H 2.765020 2.402146 3.576738 3.333916 4.347169 13 H 2.761616 2.671422 1.100767 2.167779 1.852512 14 H 2.167777 1.100764 2.671414 2.761614 3.727942 15 H 1.101842 2.151702 3.398023 2.152069 4.283714 16 H 2.152068 3.398021 2.151700 1.101842 2.476327 6 7 8 9 10 6 H 0.000000 7 C 3.680731 0.000000 8 H 4.379096 1.100216 0.000000 9 H 4.347187 1.099633 1.858206 0.000000 10 C 2.576461 1.382917 2.154998 2.154710 0.000000 11 H 2.602163 2.154998 2.482823 3.101198 1.100218 12 H 2.548109 2.154709 3.101191 2.482851 1.099636 13 H 3.727953 2.368783 2.315771 3.042208 2.916834 14 H 1.852508 2.916801 3.250115 3.802063 2.368755 15 H 2.476325 3.898189 4.833773 3.996637 3.437146 16 H 4.283712 3.437160 4.158603 3.146656 3.898160 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.250159 3.802110 0.000000 14 H 2.315726 3.042232 2.094673 0.000000 15 H 4.158563 3.146683 3.847878 3.111898 0.000000 16 H 4.833746 3.996613 3.111900 3.847876 2.445368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255054 0.698754 -0.286651 2 6 0 -0.383687 1.414252 0.512297 3 6 0 -0.383736 -1.414252 0.512293 4 6 0 -1.255069 -0.698722 -0.286661 5 1 0 -0.272221 -2.498191 0.370216 6 1 0 -0.272175 2.498197 0.370250 7 6 0 1.455973 -0.691473 -0.252074 8 1 0 2.000782 -1.241417 0.529732 9 1 0 1.300677 -1.241453 -1.191541 10 6 0 1.455971 0.691444 -0.252090 11 1 0 2.000775 1.241406 0.529708 12 1 0 1.300718 1.241398 -1.191583 13 1 0 -0.089451 -1.047346 1.507514 14 1 0 -0.089399 1.047327 1.507507 15 1 0 -1.843040 1.222713 -1.057233 16 1 0 -1.843056 -1.222655 -1.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763997 3.8584378 2.4541869 1|1|UNPC-CHWS-LAP69|FOpt|RAM1|ZDO|C6H10|MTS110|01-Nov-2012|0||# freq a m1 geom=connectivity opt=noeigen||MS_DA_TS_AM1_FREQ||0,1|C,1.255055,-0 .698753,-0.286651|C,0.383688,-1.414252,0.512297|C,0.383735,1.414252,0. 512293|C,1.255068,0.698723,-0.286661|H,0.272219,2.498191,0.370216|H,0. 272177,-2.498197,0.37025|C,-1.455974,0.691472,-0.252074|H,-2.000783,1. 241415,0.529732|H,-1.300678,1.241452,-1.191541|C,-1.45597,-0.691445,-0 .25209|H,-2.000774,-1.241408,0.529708|H,-1.300717,-1.241399,-1.191583| H,0.08945,1.047346,1.507514|H,0.0894,-1.047327,1.507507|H,1.843041,-1. 222711,-1.057233|H,1.843055,1.222657,-1.057258||Version=EM64W-G09RevC. 01|State=1-A|HF=0.1116546|RMSD=4.964e-009|RMSF=4.721e-006|Dipole=-0.21 48222,-0.0000036,0.049809|PG=C01 [X(C6H10)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 16:28:25 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Diels Alder Cycloaddition\Ethlyene and Butadiene\MS_DA_TS_AM1_FREQ.chk ----------------- MS_DA_TS_AM1_FREQ ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.255055,-0.698753,-0.286651 C,0,0.383688,-1.414252,0.512297 C,0,0.383735,1.414252,0.512293 C,0,1.255068,0.698723,-0.286661 H,0,0.272219,2.498191,0.370216 H,0,0.272177,-2.498197,0.37025 C,0,-1.455974,0.691472,-0.252074 H,0,-2.000783,1.241415,0.529732 H,0,-1.300678,1.241452,-1.191541 C,0,-1.45597,-0.691445,-0.25209 H,0,-2.000774,-1.241408,0.529708 H,0,-1.300717,-1.241399,-1.191583 H,0,0.08945,1.047346,1.507514 H,0,0.0894,-1.047327,1.507507 H,0,1.843041,-1.222711,-1.057233 H,0,1.843055,1.222657,-1.057258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,10) 2.7113 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1192 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3908 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.4021 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(3,7) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(3,8) 2.3908 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4021 calculate D2E/DX2 analytically ! ! R15 R(3,13) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(4,7) 2.7113 calculate D2E/DX2 analytically ! ! R17 R(4,16) 1.1018 calculate D2E/DX2 analytically ! ! R18 R(5,7) 2.5765 calculate D2E/DX2 analytically ! ! R19 R(6,10) 2.5765 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R22 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.3688 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(10,14) 2.3688 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1841 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.6452 calculate D2E/DX2 analytically ! ! A3 A(4,1,10) 89.8461 calculate D2E/DX2 analytically ! ! A4 A(4,1,15) 118.3932 calculate D2E/DX2 analytically ! ! A5 A(10,1,15) 122.942 calculate D2E/DX2 analytically ! ! A6 A(1,2,6) 119.9995 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 126.5615 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 89.7022 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 121.2461 calculate D2E/DX2 analytically ! ! A10 A(6,2,11) 88.3408 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 84.729 calculate D2E/DX2 analytically ! ! A12 A(6,2,14) 114.7427 calculate D2E/DX2 analytically ! ! A13 A(11,2,12) 45.6218 calculate D2E/DX2 analytically ! ! A14 A(11,2,14) 72.703 calculate D2E/DX2 analytically ! ! A15 A(12,2,14) 115.4577 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 119.9997 calculate D2E/DX2 analytically ! ! A17 A(4,3,8) 126.5604 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 89.7024 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 121.2463 calculate D2E/DX2 analytically ! ! A20 A(5,3,8) 88.3404 calculate D2E/DX2 analytically ! ! A21 A(5,3,9) 84.7265 calculate D2E/DX2 analytically ! ! A22 A(5,3,13) 114.7431 calculate D2E/DX2 analytically ! ! A23 A(8,3,9) 45.6216 calculate D2E/DX2 analytically ! ! A24 A(8,3,13) 72.7027 calculate D2E/DX2 analytically ! ! A25 A(9,3,13) 115.458 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.1843 calculate D2E/DX2 analytically ! ! A27 A(1,4,7) 89.8462 calculate D2E/DX2 analytically ! ! A28 A(1,4,16) 118.393 calculate D2E/DX2 analytically ! ! A29 A(3,4,16) 119.6452 calculate D2E/DX2 analytically ! ! A30 A(7,4,16) 122.9419 calculate D2E/DX2 analytically ! ! A31 A(3,7,10) 109.9413 calculate D2E/DX2 analytically ! ! A32 A(4,7,5) 47.9715 calculate D2E/DX2 analytically ! ! A33 A(4,7,8) 120.19 calculate D2E/DX2 analytically ! ! A34 A(4,7,9) 81.1731 calculate D2E/DX2 analytically ! ! A35 A(4,7,10) 90.1531 calculate D2E/DX2 analytically ! ! A36 A(4,7,13) 49.9629 calculate D2E/DX2 analytically ! ! A37 A(5,7,8) 79.0476 calculate D2E/DX2 analytically ! ! A38 A(5,7,9) 76.1663 calculate D2E/DX2 analytically ! ! A39 A(5,7,10) 134.5268 calculate D2E/DX2 analytically ! ! A40 A(5,7,13) 43.7487 calculate D2E/DX2 analytically ! ! A41 A(8,7,9) 115.2789 calculate D2E/DX2 analytically ! ! A42 A(8,7,10) 119.9907 calculate D2E/DX2 analytically ! ! A43 A(8,7,13) 73.7472 calculate D2E/DX2 analytically ! ! A44 A(9,7,10) 120.0092 calculate D2E/DX2 analytically ! ! A45 A(9,7,13) 117.8625 calculate D2E/DX2 analytically ! ! A46 A(10,7,13) 98.6409 calculate D2E/DX2 analytically ! ! A47 A(1,10,6) 47.9716 calculate D2E/DX2 analytically ! ! A48 A(1,10,7) 90.1546 calculate D2E/DX2 analytically ! ! A49 A(1,10,11) 120.1885 calculate D2E/DX2 analytically ! ! A50 A(1,10,12) 81.1753 calculate D2E/DX2 analytically ! ! A51 A(1,10,14) 49.9633 calculate D2E/DX2 analytically ! ! A52 A(2,10,7) 109.9421 calculate D2E/DX2 analytically ! ! A53 A(6,10,7) 134.5276 calculate D2E/DX2 analytically ! ! A54 A(6,10,11) 79.0451 calculate D2E/DX2 analytically ! ! A55 A(6,10,12) 76.17 calculate D2E/DX2 analytically ! ! A56 A(6,10,14) 43.7487 calculate D2E/DX2 analytically ! ! A57 A(7,10,11) 119.9906 calculate D2E/DX2 analytically ! ! A58 A(7,10,12) 120.0089 calculate D2E/DX2 analytically ! ! A59 A(7,10,14) 98.6405 calculate D2E/DX2 analytically ! ! A60 A(11,10,12) 115.2784 calculate D2E/DX2 analytically ! ! A61 A(11,10,14) 73.7461 calculate D2E/DX2 analytically ! ! A62 A(12,10,14) 117.8661 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 169.0937 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 56.3541 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 85.356 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,14) -34.6193 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,6) -0.644 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,11) -113.3836 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,12) -84.3817 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,14) 155.643 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0013 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,7) -41.7865 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,16) -169.862 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,3) 41.7883 calculate D2E/DX2 analytically ! ! D13 D(10,1,4,7) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(10,1,4,16) -128.0749 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,3) 169.8639 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,7) 128.0762 calculate D2E/DX2 analytically ! ! D17 D(15,1,4,16) 0.0007 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,6) -160.3266 calculate D2E/DX2 analytically ! ! D19 D(4,1,10,7) -0.0011 calculate D2E/DX2 analytically ! ! D20 D(4,1,10,11) -125.4417 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,12) 120.3773 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,14) -101.1847 calculate D2E/DX2 analytically ! ! D23 D(15,1,10,6) 75.2793 calculate D2E/DX2 analytically ! ! D24 D(15,1,10,7) -124.3951 calculate D2E/DX2 analytically ! ! D25 D(15,1,10,11) 110.1642 calculate D2E/DX2 analytically ! ! D26 D(15,1,10,12) -4.0167 calculate D2E/DX2 analytically ! ! D27 D(15,1,10,14) 134.4212 calculate D2E/DX2 analytically ! ! D28 D(5,3,4,1) -169.092 calculate D2E/DX2 analytically ! ! D29 D(5,3,4,16) 0.6463 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,1) -56.3538 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,16) 113.3844 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -85.3571 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,16) 84.3812 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,1) 34.6187 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,16) -155.643 calculate D2E/DX2 analytically ! ! D36 D(1,4,7,5) 160.3268 calculate D2E/DX2 analytically ! ! D37 D(1,4,7,8) 125.4393 calculate D2E/DX2 analytically ! ! D38 D(1,4,7,9) -120.3802 calculate D2E/DX2 analytically ! ! D39 D(1,4,7,10) -0.0011 calculate D2E/DX2 analytically ! ! D40 D(1,4,7,13) 101.1846 calculate D2E/DX2 analytically ! ! D41 D(16,4,7,5) -75.2793 calculate D2E/DX2 analytically ! ! D42 D(16,4,7,8) -110.1668 calculate D2E/DX2 analytically ! ! D43 D(16,4,7,9) 4.0137 calculate D2E/DX2 analytically ! ! D44 D(16,4,7,10) 124.3929 calculate D2E/DX2 analytically ! ! D45 D(16,4,7,13) -134.4214 calculate D2E/DX2 analytically ! ! D46 D(3,7,10,1) -23.2922 calculate D2E/DX2 analytically ! ! D47 D(3,7,10,2) 0.0016 calculate D2E/DX2 analytically ! ! D48 D(3,7,10,6) -2.7562 calculate D2E/DX2 analytically ! ! D49 D(3,7,10,11) 102.3092 calculate D2E/DX2 analytically ! ! D50 D(3,7,10,12) -103.1784 calculate D2E/DX2 analytically ! ! D51 D(3,7,10,14) 26.147 calculate D2E/DX2 analytically ! ! D52 D(4,7,10,1) 0.0005 calculate D2E/DX2 analytically ! ! D53 D(4,7,10,2) 23.2943 calculate D2E/DX2 analytically ! ! D54 D(4,7,10,6) 20.5366 calculate D2E/DX2 analytically ! ! D55 D(4,7,10,11) 125.6019 calculate D2E/DX2 analytically ! ! D56 D(4,7,10,12) -79.8857 calculate D2E/DX2 analytically ! ! D57 D(4,7,10,14) 49.4397 calculate D2E/DX2 analytically ! ! D58 D(5,7,10,1) -20.5327 calculate D2E/DX2 analytically ! ! D59 D(5,7,10,2) 2.761 calculate D2E/DX2 analytically ! ! D60 D(5,7,10,6) 0.0033 calculate D2E/DX2 analytically ! ! D61 D(5,7,10,11) 105.0686 calculate D2E/DX2 analytically ! ! D62 D(5,7,10,12) -100.4189 calculate D2E/DX2 analytically ! ! D63 D(5,7,10,14) 28.9065 calculate D2E/DX2 analytically ! ! D64 D(8,7,10,1) -125.6016 calculate D2E/DX2 analytically ! ! D65 D(8,7,10,2) -102.3079 calculate D2E/DX2 analytically ! ! D66 D(8,7,10,6) -105.0656 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,11) -0.0003 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,12) 154.5122 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,14) -76.1624 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 79.8833 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,2) 103.1771 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,6) 100.4193 calculate D2E/DX2 analytically ! ! D73 D(9,7,10,11) -154.5153 calculate D2E/DX2 analytically ! ! D74 D(9,7,10,12) -0.0029 calculate D2E/DX2 analytically ! ! D75 D(9,7,10,14) 129.3225 calculate D2E/DX2 analytically ! ! D76 D(13,7,10,1) -49.4379 calculate D2E/DX2 analytically ! ! D77 D(13,7,10,2) -26.1441 calculate D2E/DX2 analytically ! ! D78 D(13,7,10,6) -28.9019 calculate D2E/DX2 analytically ! ! D79 D(13,7,10,11) 76.1635 calculate D2E/DX2 analytically ! ! D80 D(13,7,10,12) -129.3241 calculate D2E/DX2 analytically ! ! D81 D(13,7,10,14) 0.0013 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255055 -0.698753 -0.286651 2 6 0 0.383688 -1.414252 0.512297 3 6 0 0.383735 1.414252 0.512293 4 6 0 1.255068 0.698723 -0.286661 5 1 0 0.272219 2.498191 0.370216 6 1 0 0.272177 -2.498197 0.370250 7 6 0 -1.455974 0.691472 -0.252074 8 1 0 -2.000783 1.241415 0.529732 9 1 0 -1.300678 1.241452 -1.191541 10 6 0 -1.455970 -0.691445 -0.252090 11 1 0 -2.000774 -1.241408 0.529708 12 1 0 -1.300717 -1.241399 -1.191583 13 1 0 0.089450 1.047346 1.507514 14 1 0 0.089400 -1.047327 1.507507 15 1 0 1.843041 -1.222711 -1.057233 16 1 0 1.843055 1.222657 -1.057258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421219 2.828504 0.000000 4 C 1.397476 2.421219 1.381858 0.000000 5 H 3.408503 3.916609 1.098884 2.153036 0.000000 6 H 2.153037 1.098885 3.916616 3.408505 4.996388 7 C 3.046900 2.898740 2.119244 2.711272 2.576457 8 H 3.877011 3.569114 2.390837 3.400232 2.602205 9 H 3.333915 3.576719 2.402115 2.764996 2.548035 10 C 2.711255 2.119217 2.898751 3.046882 3.680717 11 H 3.400197 2.390782 3.569134 3.876993 4.379102 12 H 2.765020 2.402146 3.576738 3.333916 4.347169 13 H 2.761616 2.671422 1.100767 2.167779 1.852512 14 H 2.167777 1.100764 2.671414 2.761614 3.727942 15 H 1.101842 2.151702 3.398023 2.152069 4.283714 16 H 2.152068 3.398021 2.151700 1.101842 2.476327 6 7 8 9 10 6 H 0.000000 7 C 3.680731 0.000000 8 H 4.379096 1.100216 0.000000 9 H 4.347187 1.099633 1.858206 0.000000 10 C 2.576461 1.382917 2.154998 2.154710 0.000000 11 H 2.602163 2.154998 2.482823 3.101198 1.100218 12 H 2.548109 2.154709 3.101191 2.482851 1.099636 13 H 3.727953 2.368783 2.315771 3.042208 2.916834 14 H 1.852508 2.916801 3.250115 3.802063 2.368755 15 H 2.476325 3.898189 4.833773 3.996637 3.437146 16 H 4.283712 3.437160 4.158603 3.146656 3.898160 11 12 13 14 15 11 H 0.000000 12 H 1.858204 0.000000 13 H 3.250159 3.802110 0.000000 14 H 2.315726 3.042232 2.094673 0.000000 15 H 4.158563 3.146683 3.847878 3.111898 0.000000 16 H 4.833746 3.996613 3.111900 3.847876 2.445368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255054 0.698754 -0.286651 2 6 0 -0.383687 1.414252 0.512297 3 6 0 -0.383736 -1.414252 0.512293 4 6 0 -1.255069 -0.698722 -0.286661 5 1 0 -0.272221 -2.498191 0.370216 6 1 0 -0.272175 2.498197 0.370250 7 6 0 1.455973 -0.691473 -0.252074 8 1 0 2.000782 -1.241417 0.529732 9 1 0 1.300677 -1.241453 -1.191541 10 6 0 1.455971 0.691444 -0.252090 11 1 0 2.000775 1.241406 0.529708 12 1 0 1.300718 1.241398 -1.191583 13 1 0 -0.089451 -1.047346 1.507514 14 1 0 -0.089399 1.047327 1.507507 15 1 0 -1.843040 1.222713 -1.057233 16 1 0 -1.843056 -1.222655 -1.057258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763997 3.8584378 2.4541869 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000074207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Diels Alder Cycloaddition\Ethlyene and Butadiene\MS_DA_TS_AM1_FREQ.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654645108 A.U. after 2 cycles Convg = 0.4898D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897616 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212140 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891997 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212134 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890072 0.000000 0.000000 0.000000 14 H 0.000000 0.890073 0.000000 0.000000 15 H 0.000000 0.000000 0.878539 0.000000 16 H 0.000000 0.000000 0.000000 0.878540 Mulliken atomic charges: 1 1 C -0.165125 2 C -0.169132 3 C -0.169135 4 C -0.165124 5 H 0.102384 6 H 0.102384 7 C -0.212140 8 H 0.104621 9 H 0.108003 10 C -0.212134 11 H 0.104620 12 H 0.108003 13 H 0.109928 14 H 0.109927 15 H 0.121461 16 H 0.121460 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043664 2 C 0.043178 3 C 0.043177 4 C -0.043664 7 C 0.000484 10 C 0.000488 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168942 2 C -0.032805 3 C -0.032809 4 C -0.168940 5 H 0.067329 6 H 0.067329 7 C -0.129078 8 H 0.064621 9 H 0.052430 10 C -0.129067 11 H 0.064619 12 H 0.052427 13 H 0.044897 14 H 0.044895 15 H 0.101528 16 H 0.101526 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067414 2 C 0.079419 3 C 0.079418 4 C -0.067414 5 H 0.000000 6 H 0.000000 7 C -0.012027 8 H 0.000000 9 H 0.000000 10 C -0.012021 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= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.422000074207D+02 E-N=-2.403676447491D+02 KE=-2.140089628651D+01 Exact polarizability: 66.763 0.000 74.361 8.391 0.000 41.027 Approx polarizability: 55.348 0.000 63.270 7.299 0.000 28.363 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 --- -956.3035 -1.6610 -0.1052 -0.0195 -0.0032 0.9145 Low frequencies --- 1.3971 147.2226 246.6274 ****** 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 -- -956.3035 147.2226 246.6274 Red. masses -- 6.2256 1.9526 4.8569 Frc consts -- 3.3545 0.0249 0.1741 IR Inten -- 5.6235 0.2693 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 3 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 4 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 5 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 8 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 9 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 10 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 11 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 12 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 13 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 14 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 15 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 16 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 4 5 6 A A A Frequencies -- 272.3917 389.6276 422.1119 Red. masses -- 2.8225 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4983 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 0.03 -0.12 2 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 -0.04 0.00 0.05 3 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 0.04 0.00 -0.05 4 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 0.03 0.12 5 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 -0.09 -0.01 -0.07 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 0.09 -0.01 0.07 7 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 -0.02 -0.02 8 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 0.17 0.04 -0.02 9 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 0.20 -0.05 -0.02 10 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 -0.02 0.02 11 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 -0.17 0.04 0.02 12 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 -0.20 -0.05 0.02 13 1 -0.12 0.12 0.14 0.01 -0.47 0.02 0.28 -0.02 -0.12 14 1 -0.12 -0.12 0.14 0.01 0.47 0.02 -0.28 -0.02 0.12 15 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 0.39 0.00 -0.35 16 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 -0.39 0.00 0.35 7 8 9 A A A Frequencies -- 505.9877 629.6323 685.4564 Red. masses -- 3.5558 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8478 0.5530 1.2979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 5 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 6 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 7 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 8 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 9 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 10 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 11 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 12 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 13 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 14 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 15 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 16 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 10 11 12 A A A Frequencies -- 729.4937 816.7644 876.3417 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2693 0.3666 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.02 0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 0.07 0.02 -0.02 0.01 0.00 0.00 5 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 -0.01 0.00 0.02 7 6 0.02 0.00 -0.02 -0.04 0.01 0.02 0.01 0.00 0.02 8 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 9 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 0.09 0.42 -0.26 10 6 0.02 0.00 -0.02 0.04 0.01 -0.02 0.01 0.00 0.02 11 1 0.00 0.02 -0.02 0.04 0.03 -0.04 -0.23 0.42 -0.13 12 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 0.09 -0.42 -0.26 13 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 14 1 -0.25 0.14 0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 15 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 16 1 0.31 0.03 -0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 916.1884 923.2195 938.4591 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6011 0.5785 0.5561 IR Inten -- 2.2764 29.2253 0.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 2 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 3 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 6 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 7 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 8 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 9 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 10 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 11 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 12 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 13 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 14 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 15 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 16 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 16 17 18 A A A Frequencies -- 984.3522 992.5098 1046.3866 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6413 2.4797 1.3734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 3 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 4 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 6 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 8 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 9 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 10 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 11 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 12 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 13 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 14 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 15 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 16 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 19 20 21 A A A Frequencies -- 1088.5050 1100.6216 1101.1109 Red. masses -- 1.5752 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1023 35.2422 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 -0.04 0.09 0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 4 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 5 1 -0.21 0.11 -0.36 -0.27 -0.04 0.12 -0.38 0.00 -0.02 6 1 0.21 0.11 0.36 -0.26 0.04 0.12 0.39 0.00 0.01 7 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 8 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 -0.27 -0.10 0.13 9 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 -0.30 -0.04 0.07 10 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 11 1 -0.12 0.04 0.06 -0.31 0.09 0.15 0.28 -0.10 -0.13 12 1 -0.20 0.01 0.04 -0.35 0.11 0.11 0.31 -0.04 -0.08 13 1 0.37 -0.22 0.02 -0.34 -0.05 0.11 -0.24 -0.18 0.15 14 1 -0.37 -0.22 -0.02 -0.33 0.05 0.10 0.25 -0.19 -0.15 15 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 -0.14 -0.04 16 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 22 23 24 A A A Frequencies -- 1170.6365 1208.3186 1268.0145 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 -0.01 0.04 -0.02 2 6 0.01 0.00 0.00 0.02 0.05 0.01 0.05 0.00 0.06 3 6 -0.01 0.00 0.00 0.02 -0.05 0.01 -0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 0.01 0.04 0.02 5 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 0.01 -0.05 6 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 0.01 0.05 7 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 0.05 0.02 -0.02 9 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 0.01 0.00 0.00 10 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.13 -0.47 0.10 -0.04 0.01 0.02 -0.05 0.02 0.02 12 1 -0.03 0.45 0.15 -0.03 0.01 0.01 -0.01 0.00 0.00 13 1 0.07 0.03 -0.03 0.01 -0.10 0.03 -0.12 0.18 -0.10 14 1 -0.07 0.03 0.03 0.01 0.10 0.03 0.12 0.18 0.10 15 1 -0.01 0.00 0.00 0.22 0.62 0.16 -0.26 -0.56 -0.22 16 1 0.01 0.00 0.00 0.22 -0.62 0.16 0.26 -0.56 0.22 25 26 27 A A A Frequencies -- 1353.6902 1370.8619 1393.0700 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 2 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 3 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 4 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 6 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 7 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 8 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 9 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 10 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 11 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 12 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 13 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 14 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 15 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 16 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 28 29 30 A A A Frequencies -- 1395.5987 1484.0978 1540.5996 Red. masses -- 1.1157 1.8384 3.7962 Frc consts -- 1.2803 2.3857 5.3085 IR Inten -- 0.2951 0.9726 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 2 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 3 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 4 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 5 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 6 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 7 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 8 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 9 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 10 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 11 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 12 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 13 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 14 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 15 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 16 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 31 32 33 A A A Frequencies -- 1689.7328 1720.4426 3144.6698 Red. masses -- 6.6525 8.8677 1.0978 Frc consts -- 11.1911 15.4647 6.3964 IR Inten -- 3.8895 0.0623 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 5 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 7 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 8 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 9 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 10 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 11 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 12 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 13 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.17 14 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 15 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 16 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 34 35 36 A A A Frequencies -- 3149.1920 3150.6626 3174.2091 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5811 IR Inten -- 3.0283 0.7809 7.6434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 6 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 8 1 -0.02 0.03 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 9 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 11 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 12 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 13 1 0.16 0.18 0.53 0.14 0.16 0.45 0.00 0.00 -0.01 14 1 0.16 -0.18 0.52 -0.14 0.16 -0.46 0.00 0.00 -0.01 15 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.04 16 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 37 38 39 A A A Frequencies -- 3174.5988 3183.4640 3187.2332 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2885 IR Inten -- 12.3750 42.2142 18.2819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 5 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 6 1 -0.03 -0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 8 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.19 -0.18 0.29 9 1 0.00 -0.01 -0.03 0.01 0.02 0.04 -0.09 -0.28 -0.49 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 11 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.29 12 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.09 0.28 -0.49 13 1 -0.08 -0.08 -0.25 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 14 1 0.08 -0.08 0.25 -0.07 0.07 -0.22 -0.02 0.03 -0.06 15 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 -0.04 0.04 -0.06 16 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 40 41 42 A A A Frequencies -- 3195.9091 3197.8720 3198.5655 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3562 6.3320 IR Inten -- 2.1560 4.4112 40.7389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 3 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 6 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 7 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 9 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 10 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 12 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 13 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 14 1 0.07 -0.11 0.25 -0.08 0.13 -0.29 0.06 -0.09 0.21 15 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 16 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.38035 467.73884 735.37237 X 0.99964 0.00000 0.02693 Y 0.00000 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18518 0.11778 Rotational constants (GHZ): 4.37640 3.85844 2.45419 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.0 (Joules/Mol) 88.86854 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.82 354.84 391.91 560.59 607.32 (Kelvin) 728.00 905.90 986.22 1049.58 1175.14 1260.86 1318.19 1328.31 1350.23 1416.26 1428.00 1505.52 1566.11 1583.55 1584.25 1684.28 1738.50 1824.39 1947.66 1972.36 2004.31 2007.95 2135.28 2216.58 2431.15 2475.33 4524.47 4530.98 4533.10 4566.97 4567.53 4580.29 4585.71 4598.19 4601.02 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207850D-51 -51.682250 -119.002779 Total V=0 0.287585D+14 13.458765 30.989953 Vib (Bot) 0.527474D-64 -64.277799 -148.005101 Vib (Bot) 1 0.137839D+01 0.139372 0.320916 Vib (Bot) 2 0.792620D+00 -0.100935 -0.232411 Vib (Bot) 3 0.708630D+00 -0.149580 -0.344421 Vib (Bot) 4 0.460899D+00 -0.336394 -0.774576 Vib (Bot) 5 0.415306D+00 -0.381632 -0.878739 Vib (Bot) 6 0.323086D+00 -0.490681 -1.129836 Vib (V=0) 0.729823D+01 0.863217 1.987631 Vib (V=0) 1 0.196627D+01 0.293644 0.676140 Vib (V=0) 2 0.143715D+01 0.157502 0.362661 Vib (V=0) 3 0.136727D+01 0.135854 0.312816 Vib (V=0) 4 0.118002D+01 0.071890 0.165532 Vib (V=0) 5 0.114998D+01 0.060692 0.139748 Vib (V=0) 6 0.109530D+01 0.039534 0.091030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129751 11.811688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008430 0.000008920 -0.000005257 2 6 -0.000011538 -0.000001757 0.000000799 3 6 -0.000015702 0.000001078 0.000002633 4 6 0.000009967 -0.000009484 -0.000004993 5 1 0.000002406 0.000002360 0.000000769 6 1 0.000001262 -0.000001343 -0.000000155 7 6 0.000007972 0.000006805 0.000004863 8 1 -0.000001291 0.000000817 0.000000728 9 1 -0.000002266 0.000000570 -0.000002904 10 6 0.000003517 -0.000008912 0.000003856 11 1 -0.000003020 -0.000000099 -0.000000240 12 1 0.000000149 0.000000058 -0.000000604 13 1 -0.000000009 0.000000177 -0.000000837 14 1 -0.000000101 0.000000564 0.000001619 15 1 -0.000000001 0.000000162 0.000000005 16 1 0.000000225 0.000000085 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015702 RMS 0.000004721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008484 RMS 0.000001342 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02988 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05094 0.06794 Eigenvalues --- 0.06950 0.08290 0.09811 0.23992 0.24262 Eigenvalues --- 0.27976 0.28047 0.28147 0.28875 0.29737 Eigenvalues --- 0.30073 0.35054 0.35843 0.36902 0.47948 Eigenvalues --- 0.48028 0.68955 Eigenvalue 1 is -4.36D-02 should be greater than 0.000000 Eigenvector: R6 R12 R19 R18 D4 1 0.33971 0.33969 0.20144 0.20142 0.17518 D34 R13 R7 R8 R14 1 -0.17517 0.16106 0.16106 0.15427 0.15426 Angle between quadratic step and forces= 59.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00001 0.00000 0.00004 0.00004 2.61138 R2 2.64085 0.00000 0.00000 -0.00003 -0.00003 2.64081 R3 5.12353 0.00000 0.00000 0.00008 0.00008 5.12361 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R6 4.00474 0.00000 0.00000 -0.00004 -0.00004 4.00470 R7 4.51792 0.00000 0.00000 0.00005 0.00005 4.51797 R8 4.53940 0.00000 0.00000 -0.00006 -0.00006 4.53934 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61133 0.00001 0.00000 0.00004 0.00004 2.61138 R11 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R12 4.00479 0.00000 0.00000 -0.00009 -0.00009 4.00470 R13 4.51803 0.00000 0.00000 -0.00006 -0.00006 4.51797 R14 4.53934 0.00000 0.00000 0.00000 0.00000 4.53934 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 5.12356 0.00000 0.00000 0.00004 0.00004 5.12361 R17 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R18 4.86880 0.00000 0.00000 0.00003 0.00003 4.86883 R19 4.86881 0.00000 0.00000 0.00003 0.00003 4.86883 R20 2.07911 0.00000 0.00000 0.00001 0.00001 2.07911 R21 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R22 2.61333 0.00001 0.00000 0.00004 0.00004 2.61337 R23 4.47635 0.00000 0.00000 -0.00010 -0.00010 4.47625 R24 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 4.47630 0.00000 0.00000 -0.00005 -0.00005 4.47625 A1 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11505 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08821 A3 1.56811 0.00000 0.00000 0.00001 0.00001 1.56812 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A6 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09436 A7 2.20892 0.00000 0.00000 0.00004 0.00004 2.20895 A8 1.56560 0.00000 0.00000 0.00004 0.00004 1.56564 A9 2.11614 0.00000 0.00000 -0.00001 -0.00001 2.11613 A10 1.54184 0.00000 0.00000 0.00004 0.00004 1.54188 A11 1.47880 0.00000 0.00000 0.00002 0.00002 1.47882 A12 2.00264 0.00000 0.00000 0.00001 0.00001 2.00264 A13 0.79625 0.00000 0.00000 0.00001 0.00001 0.79626 A14 1.26891 0.00000 0.00000 -0.00002 -0.00002 1.26889 A15 2.01512 0.00000 0.00000 0.00000 0.00000 2.01511 A16 2.09439 0.00000 0.00000 -0.00003 -0.00003 2.09436 A17 2.20890 0.00000 0.00000 0.00006 0.00006 2.20895 A18 1.56560 0.00000 0.00000 0.00004 0.00004 1.56564 A19 2.11615 0.00000 0.00000 -0.00001 -0.00001 2.11613 A20 1.54183 0.00000 0.00000 0.00005 0.00005 1.54188 A21 1.47876 0.00000 0.00000 0.00006 0.00006 1.47882 A22 2.00264 0.00000 0.00000 0.00000 0.00000 2.00264 A23 0.79625 0.00000 0.00000 0.00001 0.00001 0.79626 A24 1.26890 0.00000 0.00000 -0.00001 -0.00001 1.26889 A25 2.01512 0.00000 0.00000 -0.00001 -0.00001 2.01511 A26 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11505 A27 1.56811 0.00000 0.00000 0.00001 0.00001 1.56812 A28 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A29 2.08820 0.00000 0.00000 0.00000 0.00000 2.08821 A30 2.14574 0.00000 0.00000 0.00002 0.00002 2.14576 A31 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A32 0.83726 0.00000 0.00000 0.00000 0.00000 0.83726 A33 2.09771 0.00000 0.00000 0.00001 0.00001 2.09772 A34 1.41674 0.00000 0.00000 0.00004 0.00004 1.41678 A35 1.57347 0.00000 0.00000 0.00001 0.00001 1.57347 A36 0.87202 0.00000 0.00000 0.00001 0.00001 0.87202 A37 1.37964 0.00000 0.00000 0.00001 0.00001 1.37965 A38 1.32935 0.00000 0.00000 0.00005 0.00005 1.32940 A39 2.34794 0.00000 0.00000 0.00000 0.00000 2.34793 A40 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A41 2.01200 0.00000 0.00000 0.00000 0.00000 2.01200 A42 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09422 A43 1.28713 0.00000 0.00000 0.00001 0.00001 1.28714 A44 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A45 2.05709 0.00000 0.00000 0.00006 0.00006 2.05714 A46 1.72161 0.00000 0.00000 -0.00001 -0.00001 1.72160 A47 0.83726 0.00000 0.00000 -0.00001 -0.00001 0.83726 A48 1.57349 0.00000 0.00000 -0.00002 -0.00002 1.57347 A49 2.09769 0.00000 0.00000 0.00004 0.00004 2.09772 A50 1.41678 0.00000 0.00000 0.00000 0.00000 1.41678 A51 0.87202 0.00000 0.00000 0.00000 0.00000 0.87202 A52 1.91885 0.00000 0.00000 -0.00001 -0.00001 1.91884 A53 2.34795 0.00000 0.00000 -0.00002 -0.00002 2.34793 A54 1.37960 0.00000 0.00000 0.00005 0.00005 1.37965 A55 1.32942 0.00000 0.00000 -0.00002 -0.00002 1.32940 A56 0.76356 0.00000 0.00000 0.00000 0.00000 0.76356 A57 2.09423 0.00000 0.00000 -0.00001 -0.00001 2.09422 A58 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A59 1.72160 0.00000 0.00000 0.00000 0.00000 1.72160 A60 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A61 1.28711 0.00000 0.00000 0.00003 0.00003 1.28714 A62 2.05715 0.00000 0.00000 -0.00001 -0.00001 2.05714 D1 2.95124 0.00000 0.00000 0.00004 0.00004 2.95128 D2 0.98356 0.00000 0.00000 -0.00004 -0.00004 0.98352 D3 1.48974 0.00000 0.00000 -0.00001 -0.00001 1.48973 D4 -0.60422 0.00000 0.00000 -0.00003 -0.00003 -0.60425 D5 -0.01124 0.00000 0.00000 0.00005 0.00005 -0.01119 D6 -1.97892 0.00000 0.00000 -0.00003 -0.00003 -1.97895 D7 -1.47274 0.00000 0.00000 0.00000 0.00000 -1.47274 D8 2.71648 0.00000 0.00000 -0.00003 -0.00003 2.71646 D9 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D10 -0.72931 0.00000 0.00000 0.00003 0.00003 -0.72928 D11 -2.96465 0.00000 0.00000 -0.00001 -0.00001 -2.96466 D12 0.72934 0.00000 0.00000 -0.00006 -0.00006 0.72928 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -2.23533 0.00000 0.00000 -0.00004 -0.00004 -2.23537 D15 2.96468 0.00000 0.00000 -0.00003 -0.00003 2.96466 D16 2.23535 0.00000 0.00000 0.00002 0.00002 2.23537 D17 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D18 -2.79823 0.00000 0.00000 -0.00001 -0.00001 -2.79823 D19 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D20 -2.18937 0.00000 0.00000 0.00003 0.00003 -2.18934 D21 2.10098 0.00000 0.00000 0.00001 0.00001 2.10100 D22 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76600 D23 1.31387 0.00000 0.00000 -0.00003 -0.00003 1.31385 D24 -2.17110 0.00000 0.00000 0.00000 0.00000 -2.17110 D25 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 D26 -0.07011 0.00000 0.00000 0.00000 0.00000 -0.07011 D27 2.34609 0.00000 0.00000 -0.00002 -0.00002 2.34608 D28 -2.95121 0.00000 0.00000 -0.00007 -0.00007 -2.95128 D29 0.01128 0.00000 0.00000 -0.00009 -0.00009 0.01119 D30 -0.98356 0.00000 0.00000 0.00004 0.00004 -0.98352 D31 1.97893 0.00000 0.00000 0.00002 0.00002 1.97895 D32 -1.48976 0.00000 0.00000 0.00003 0.00003 -1.48973 D33 1.47273 0.00000 0.00000 0.00001 0.00001 1.47274 D34 0.60421 0.00000 0.00000 0.00005 0.00005 0.60425 D35 -2.71648 0.00000 0.00000 0.00003 0.00003 -2.71646 D36 2.79823 0.00000 0.00000 0.00000 0.00000 2.79823 D37 2.18933 0.00000 0.00000 0.00001 0.00001 2.18934 D38 -2.10103 0.00000 0.00000 0.00004 0.00004 -2.10100 D39 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D40 1.76600 0.00000 0.00000 0.00000 0.00000 1.76600 D41 -1.31387 0.00000 0.00000 0.00002 0.00002 -1.31385 D42 -1.92277 0.00000 0.00000 0.00003 0.00003 -1.92274 D43 0.07005 0.00000 0.00000 0.00006 0.00006 0.07011 D44 2.17107 0.00000 0.00000 0.00004 0.00004 2.17110 D45 -2.34610 0.00000 0.00000 0.00002 0.00002 -2.34608 D46 -0.40653 0.00000 0.00000 -0.00001 -0.00001 -0.40654 D47 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D48 -0.04810 0.00000 0.00000 -0.00005 -0.00005 -0.04815 D49 1.78563 0.00000 0.00000 0.00001 0.00001 1.78565 D50 -1.80080 0.00000 0.00000 0.00000 0.00000 -1.80080 D51 0.45635 0.00000 0.00000 -0.00002 -0.00002 0.45634 D52 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D53 0.40656 0.00000 0.00000 -0.00003 -0.00003 0.40654 D54 0.35843 0.00000 0.00000 -0.00004 -0.00004 0.35839 D55 2.19217 0.00000 0.00000 0.00002 0.00002 2.19218 D56 -1.39427 0.00000 0.00000 0.00000 0.00000 -1.39427 D57 0.86289 0.00000 0.00000 -0.00001 -0.00001 0.86287 D58 -0.35836 0.00000 0.00000 -0.00002 -0.00002 -0.35839 D59 0.04819 0.00000 0.00000 -0.00004 -0.00004 0.04815 D60 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D61 1.83379 0.00000 0.00000 0.00000 0.00000 1.83380 D62 -1.75264 0.00000 0.00000 -0.00001 -0.00001 -1.75265 D63 0.50451 0.00000 0.00000 -0.00003 -0.00003 0.50449 D64 -2.19216 0.00000 0.00000 -0.00002 -0.00002 -2.19218 D65 -1.78561 0.00000 0.00000 -0.00004 -0.00004 -1.78565 D66 -1.83374 0.00000 0.00000 -0.00006 -0.00006 -1.83380 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 2.69675 0.00000 0.00000 -0.00001 -0.00001 2.69674 D69 -1.32929 0.00000 0.00000 -0.00002 -0.00002 -1.32931 D70 1.39423 0.00000 0.00000 0.00004 0.00004 1.39427 D71 1.80078 0.00000 0.00000 0.00002 0.00002 1.80080 D72 1.75265 0.00000 0.00000 0.00000 0.00000 1.75265 D73 -2.69680 0.00000 0.00000 0.00006 0.00006 -2.69674 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 2.25710 0.00000 0.00000 0.00003 0.00003 2.25714 D76 -0.86285 0.00000 0.00000 -0.00002 -0.00002 -0.86287 D77 -0.45630 0.00000 0.00000 -0.00003 -0.00003 -0.45634 D78 -0.50443 0.00000 0.00000 -0.00005 -0.00005 -0.50449 D79 1.32930 0.00000 0.00000 0.00001 0.00001 1.32931 D80 -2.25713 0.00000 0.00000 -0.00001 -0.00001 -2.25714 D81 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000093 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.320252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,10) 2.7113 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1192 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3908 -DE/DX = 0.0 ! ! R8 R(2,12) 2.4021 -DE/DX = 0.0 ! ! R9 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R11 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R12 R(3,7) 2.1192 -DE/DX = 0.0 ! ! R13 R(3,8) 2.3908 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4021 -DE/DX = 0.0 ! ! R15 R(3,13) 1.1008 -DE/DX = 0.0 ! ! R16 R(4,7) 2.7113 -DE/DX = 0.0 ! ! R17 R(4,16) 1.1018 -DE/DX = 0.0 ! ! R18 R(5,7) 2.5765 -DE/DX = 0.0 ! ! R19 R(6,10) 2.5765 -DE/DX = 0.0 ! ! R20 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R21 R(7,9) 1.0996 -DE/DX = 0.0 ! ! R22 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R23 R(7,13) 2.3688 -DE/DX = 0.0 ! ! R24 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R25 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R26 R(10,14) 2.3688 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1841 -DE/DX = 0.0 ! ! A2 A(2,1,15) 119.6452 -DE/DX = 0.0 ! ! A3 A(4,1,10) 89.8461 -DE/DX = 0.0 ! ! A4 A(4,1,15) 118.3932 -DE/DX = 0.0 ! ! A5 A(10,1,15) 122.942 -DE/DX = 0.0 ! ! A6 A(1,2,6) 119.9995 -DE/DX = 0.0 ! ! A7 A(1,2,11) 126.5615 -DE/DX = 0.0 ! ! A8 A(1,2,12) 89.7022 -DE/DX = 0.0 ! ! A9 A(1,2,14) 121.2461 -DE/DX = 0.0 ! ! A10 A(6,2,11) 88.3408 -DE/DX = 0.0 ! ! A11 A(6,2,12) 84.729 -DE/DX = 0.0 ! ! A12 A(6,2,14) 114.7427 -DE/DX = 0.0 ! ! A13 A(11,2,12) 45.6218 -DE/DX = 0.0 ! ! A14 A(11,2,14) 72.703 -DE/DX = 0.0 ! ! A15 A(12,2,14) 115.4577 -DE/DX = 0.0 ! ! A16 A(4,3,5) 119.9997 -DE/DX = 0.0 ! ! A17 A(4,3,8) 126.5604 -DE/DX = 0.0 ! ! A18 A(4,3,9) 89.7024 -DE/DX = 0.0 ! ! A19 A(4,3,13) 121.2463 -DE/DX = 0.0 ! ! A20 A(5,3,8) 88.3404 -DE/DX = 0.0 ! ! A21 A(5,3,9) 84.7265 -DE/DX = 0.0 ! ! A22 A(5,3,13) 114.7431 -DE/DX = 0.0 ! ! A23 A(8,3,9) 45.6216 -DE/DX = 0.0 ! ! A24 A(8,3,13) 72.7027 -DE/DX = 0.0 ! ! A25 A(9,3,13) 115.458 -DE/DX = 0.0 ! ! A26 A(1,4,3) 121.1843 -DE/DX = 0.0 ! ! A27 A(1,4,7) 89.8462 -DE/DX = 0.0 ! ! A28 A(1,4,16) 118.393 -DE/DX = 0.0 ! ! A29 A(3,4,16) 119.6452 -DE/DX = 0.0 ! ! A30 A(7,4,16) 122.9419 -DE/DX = 0.0 ! ! A31 A(3,7,10) 109.9413 -DE/DX = 0.0 ! ! A32 A(4,7,5) 47.9715 -DE/DX = 0.0 ! ! A33 A(4,7,8) 120.19 -DE/DX = 0.0 ! ! A34 A(4,7,9) 81.1731 -DE/DX = 0.0 ! ! A35 A(4,7,10) 90.1531 -DE/DX = 0.0 ! ! A36 A(4,7,13) 49.9629 -DE/DX = 0.0 ! ! A37 A(5,7,8) 79.0476 -DE/DX = 0.0 ! ! A38 A(5,7,9) 76.1663 -DE/DX = 0.0 ! ! A39 A(5,7,10) 134.5268 -DE/DX = 0.0 ! ! A40 A(5,7,13) 43.7487 -DE/DX = 0.0 ! ! A41 A(8,7,9) 115.2789 -DE/DX = 0.0 ! ! A42 A(8,7,10) 119.9907 -DE/DX = 0.0 ! ! A43 A(8,7,13) 73.7472 -DE/DX = 0.0 ! ! A44 A(9,7,10) 120.0092 -DE/DX = 0.0 ! ! A45 A(9,7,13) 117.8625 -DE/DX = 0.0 ! ! A46 A(10,7,13) 98.6409 -DE/DX = 0.0 ! ! A47 A(1,10,6) 47.9716 -DE/DX = 0.0 ! ! A48 A(1,10,7) 90.1546 -DE/DX = 0.0 ! ! A49 A(1,10,11) 120.1885 -DE/DX = 0.0 ! ! A50 A(1,10,12) 81.1753 -DE/DX = 0.0 ! ! A51 A(1,10,14) 49.9633 -DE/DX = 0.0 ! ! A52 A(2,10,7) 109.9421 -DE/DX = 0.0 ! ! A53 A(6,10,7) 134.5276 -DE/DX = 0.0 ! ! A54 A(6,10,11) 79.0451 -DE/DX = 0.0 ! ! A55 A(6,10,12) 76.17 -DE/DX = 0.0 ! ! A56 A(6,10,14) 43.7487 -DE/DX = 0.0 ! ! A57 A(7,10,11) 119.9906 -DE/DX = 0.0 ! ! A58 A(7,10,12) 120.0089 -DE/DX = 0.0 ! ! A59 A(7,10,14) 98.6405 -DE/DX = 0.0 ! ! A60 A(11,10,12) 115.2784 -DE/DX = 0.0 ! ! A61 A(11,10,14) 73.7461 -DE/DX = 0.0 ! ! A62 A(12,10,14) 117.8661 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 169.0937 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 56.3541 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 85.356 -DE/DX = 0.0 ! ! D4 D(4,1,2,14) -34.6193 -DE/DX = 0.0 ! ! D5 D(15,1,2,6) -0.644 -DE/DX = 0.0 ! ! D6 D(15,1,2,11) -113.3836 -DE/DX = 0.0 ! ! D7 D(15,1,2,12) -84.3817 -DE/DX = 0.0 ! ! D8 D(15,1,2,14) 155.643 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) 0.0013 -DE/DX = 0.0 ! ! D10 D(2,1,4,7) -41.7865 -DE/DX = 0.0 ! ! D11 D(2,1,4,16) -169.862 -DE/DX = 0.0 ! ! D12 D(10,1,4,3) 41.7883 -DE/DX = 0.0 ! ! D13 D(10,1,4,7) 0.0005 -DE/DX = 0.0 ! ! D14 D(10,1,4,16) -128.0749 -DE/DX = 0.0 ! ! D15 D(15,1,4,3) 169.8639 -DE/DX = 0.0 ! ! D16 D(15,1,4,7) 128.0762 -DE/DX = 0.0 ! ! D17 D(15,1,4,16) 0.0007 -DE/DX = 0.0 ! ! D18 D(4,1,10,6) -160.3266 -DE/DX = 0.0 ! ! D19 D(4,1,10,7) -0.0011 -DE/DX = 0.0 ! ! D20 D(4,1,10,11) -125.4417 -DE/DX = 0.0 ! ! D21 D(4,1,10,12) 120.3773 -DE/DX = 0.0 ! ! D22 D(4,1,10,14) -101.1847 -DE/DX = 0.0 ! ! D23 D(15,1,10,6) 75.2793 -DE/DX = 0.0 ! ! D24 D(15,1,10,7) -124.3951 -DE/DX = 0.0 ! ! D25 D(15,1,10,11) 110.1642 -DE/DX = 0.0 ! ! D26 D(15,1,10,12) -4.0167 -DE/DX = 0.0 ! ! D27 D(15,1,10,14) 134.4212 -DE/DX = 0.0 ! ! D28 D(5,3,4,1) -169.092 -DE/DX = 0.0 ! ! D29 D(5,3,4,16) 0.6463 -DE/DX = 0.0 ! ! D30 D(8,3,4,1) -56.3538 -DE/DX = 0.0 ! ! D31 D(8,3,4,16) 113.3844 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -85.3571 -DE/DX = 0.0 ! ! D33 D(9,3,4,16) 84.3812 -DE/DX = 0.0 ! ! D34 D(13,3,4,1) 34.6187 -DE/DX = 0.0 ! ! D35 D(13,3,4,16) -155.643 -DE/DX = 0.0 ! ! D36 D(1,4,7,5) 160.3268 -DE/DX = 0.0 ! ! D37 D(1,4,7,8) 125.4393 -DE/DX = 0.0 ! ! D38 D(1,4,7,9) -120.3802 -DE/DX = 0.0 ! ! D39 D(1,4,7,10) -0.0011 -DE/DX = 0.0 ! ! D40 D(1,4,7,13) 101.1846 -DE/DX = 0.0 ! ! D41 D(16,4,7,5) -75.2793 -DE/DX = 0.0 ! ! D42 D(16,4,7,8) -110.1668 -DE/DX = 0.0 ! ! D43 D(16,4,7,9) 4.0137 -DE/DX = 0.0 ! ! D44 D(16,4,7,10) 124.3929 -DE/DX = 0.0 ! ! D45 D(16,4,7,13) -134.4214 -DE/DX = 0.0 ! ! D46 D(3,7,10,1) -23.2922 -DE/DX = 0.0 ! ! D47 D(3,7,10,2) 0.0016 -DE/DX = 0.0 ! ! D48 D(3,7,10,6) -2.7562 -DE/DX = 0.0 ! ! D49 D(3,7,10,11) 102.3092 -DE/DX = 0.0 ! ! D50 D(3,7,10,12) -103.1784 -DE/DX = 0.0 ! ! D51 D(3,7,10,14) 26.147 -DE/DX = 0.0 ! ! D52 D(4,7,10,1) 0.0005 -DE/DX = 0.0 ! ! D53 D(4,7,10,2) 23.2943 -DE/DX = 0.0 ! ! D54 D(4,7,10,6) 20.5366 -DE/DX = 0.0 ! ! D55 D(4,7,10,11) 125.6019 -DE/DX = 0.0 ! ! D56 D(4,7,10,12) -79.8857 -DE/DX = 0.0 ! ! D57 D(4,7,10,14) 49.4397 -DE/DX = 0.0 ! ! D58 D(5,7,10,1) -20.5327 -DE/DX = 0.0 ! ! D59 D(5,7,10,2) 2.761 -DE/DX = 0.0 ! ! D60 D(5,7,10,6) 0.0033 -DE/DX = 0.0 ! ! D61 D(5,7,10,11) 105.0686 -DE/DX = 0.0 ! ! D62 D(5,7,10,12) -100.4189 -DE/DX = 0.0 ! ! D63 D(5,7,10,14) 28.9065 -DE/DX = 0.0 ! ! D64 D(8,7,10,1) -125.6016 -DE/DX = 0.0 ! ! D65 D(8,7,10,2) -102.3079 -DE/DX = 0.0 ! ! D66 D(8,7,10,6) -105.0656 -DE/DX = 0.0 ! ! D67 D(8,7,10,11) -0.0003 -DE/DX = 0.0 ! ! D68 D(8,7,10,12) 154.5122 -DE/DX = 0.0 ! ! D69 D(8,7,10,14) -76.1624 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 79.8833 -DE/DX = 0.0 ! ! D71 D(9,7,10,2) 103.1771 -DE/DX = 0.0 ! ! D72 D(9,7,10,6) 100.4193 -DE/DX = 0.0 ! ! D73 D(9,7,10,11) -154.5153 -DE/DX = 0.0 ! ! D74 D(9,7,10,12) -0.0029 -DE/DX = 0.0 ! ! D75 D(9,7,10,14) 129.3225 -DE/DX = 0.0 ! ! D76 D(13,7,10,1) -49.4379 -DE/DX = 0.0 ! ! D77 D(13,7,10,2) -26.1441 -DE/DX = 0.0 ! ! D78 D(13,7,10,6) -28.9019 -DE/DX = 0.0 ! ! D79 D(13,7,10,11) 76.1635 -DE/DX = 0.0 ! ! D80 D(13,7,10,12) -129.3241 -DE/DX = 0.0 ! ! D81 D(13,7,10,14) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RAM1|ZDO|C6H10|MTS110|01-Nov-2012|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||MS_DA_TS_AM1_FR EQ||0,1|C,1.255055,-0.698753,-0.286651|C,0.383688,-1.414252,0.512297|C ,0.383735,1.414252,0.512293|C,1.255068,0.698723,-0.286661|H,0.272219,2 .498191,0.370216|H,0.272177,-2.498197,0.37025|C,-1.455974,0.691472,-0. 252074|H,-2.000783,1.241415,0.529732|H,-1.300678,1.241452,-1.191541|C, -1.45597,-0.691445,-0.25209|H,-2.000774,-1.241408,0.529708|H,-1.300717 ,-1.241399,-1.191583|H,0.08945,1.047346,1.507514|H,0.0894,-1.047327,1. 507507|H,1.843041,-1.222711,-1.057233|H,1.843055,1.222657,-1.057258||V ersion=EM64W-G09RevC.01|State=1-A|HF=0.1116546|RMSD=4.898e-010|RMSF=4. 721e-006|ZeroPoint=0.141621|Thermal=0.1477982|Dipole=-0.2148222,-0.000 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,0.00000084,0.00000010,-0.00000056,-0.00000162,0.,-0.00000016,0.,-0.00 000022,-0.00000008,0.00000028|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 16:28:35 2012.