Entering Link 1 = C:\G09W\l1.exe PID= 3908. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=F:\3rdyearlab-mod3\Diels-Alder\MJWTS_Optdone_Freq_AM1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- TS Guess Opt Freq AM1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25524 -0.69794 -0.2869 H -1.84313 -1.22141 -1.05788 C -1.25433 0.69959 -0.28682 H -1.84151 1.22399 -1.0577 C -0.38477 -1.41406 0.51248 H -0.09008 -1.04687 1.50749 H -0.27408 -2.49813 0.37085 C -0.38273 1.41438 0.51259 H -0.27044 2.49826 0.37063 H -0.08981 1.04727 1.50823 C 1.45532 -0.69236 -0.25203 H 2.00033 -1.24272 0.52933 H 1.29889 -1.24224 -1.19126 C 1.45624 0.69061 -0.25217 H 1.30101 1.24023 -1.19191 H 2.00184 1.24027 0.52929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7108 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.7108 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3913 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4015 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.3685 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.5767 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1191 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4022 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.391 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.5762 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3699 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3906 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6477 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 122.9212 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 121.1836 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 89.8446 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.3946 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 121.1778 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 89.8478 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.6483 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 122.9144 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 121.2429 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 120.0094 calculate D2E/DX2 analytically ! ! A13 A(1,5,12) 126.5288 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 89.6648 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 114.7473 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 72.7051 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 115.4504 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 88.3453 calculate D2E/DX2 analytically ! ! A19 A(7,5,13) 84.751 calculate D2E/DX2 analytically ! ! A20 A(12,5,13) 45.6202 calculate D2E/DX2 analytically ! ! A21 A(3,8,9) 119.9935 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 121.2339 calculate D2E/DX2 analytically ! ! A23 A(3,8,15) 89.6631 calculate D2E/DX2 analytically ! ! A24 A(3,8,16) 126.5419 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7443 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 84.7341 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 88.3277 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 115.535 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 72.784 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6246 calculate D2E/DX2 analytically ! ! A31 A(1,11,6) 49.9711 calculate D2E/DX2 analytically ! ! A32 A(1,11,7) 47.9767 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 120.2275 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 81.1252 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1555 calculate D2E/DX2 analytically ! ! A36 A(5,11,14) 109.9471 calculate D2E/DX2 analytically ! ! A37 A(6,11,7) 43.7482 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 73.7848 calculate D2E/DX2 analytically ! ! A39 A(6,11,13) 117.8325 calculate D2E/DX2 analytically ! ! A40 A(6,11,14) 98.6375 calculate D2E/DX2 analytically ! ! A41 A(7,11,12) 79.061 calculate D2E/DX2 analytically ! ! A42 A(7,11,13) 76.1451 calculate D2E/DX2 analytically ! ! A43 A(7,11,14) 134.5283 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.275 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9984 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0069 calculate D2E/DX2 analytically ! ! A47 A(3,14,9) 47.9781 calculate D2E/DX2 analytically ! ! A48 A(3,14,10) 49.9607 calculate D2E/DX2 analytically ! ! A49 A(3,14,11) 90.1521 calculate D2E/DX2 analytically ! ! A50 A(3,14,15) 81.1572 calculate D2E/DX2 analytically ! ! A51 A(3,14,16) 120.2175 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9341 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.746 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 134.5235 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 76.1896 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 79.0542 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.6263 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 117.8707 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 73.783 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9859 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9898 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2952 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8511 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -128.0436 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.86 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,8) 0.0086 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,14) 41.8161 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 128.0486 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,8) -41.8028 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,14) 0.0047 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -155.7046 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 0.6154 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) 113.3417 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,13) 84.3562 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,6) 34.5613 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,7) -169.1188 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,12) -56.3924 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,13) -85.378 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,6) -134.451 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,7) -75.3164 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) -110.1615 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) 3.9906 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) 124.3712 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,6) 101.1686 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,7) 160.3032 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) 125.4581 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) -120.3899 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) -0.0092 calculate D2E/DX2 analytically ! ! D28 D(1,3,8,9) 169.0931 calculate D2E/DX2 analytically ! ! D29 D(1,3,8,10) -34.6663 calculate D2E/DX2 analytically ! ! D30 D(1,3,8,15) 85.3717 calculate D2E/DX2 analytically ! ! D31 D(1,3,8,16) 56.3985 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) -0.6331 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,10) 155.6076 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,15) -84.3544 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,16) -113.3276 calculate D2E/DX2 analytically ! ! D36 D(1,3,14,9) -160.3135 calculate D2E/DX2 analytically ! ! D37 D(1,3,14,10) -101.1769 calculate D2E/DX2 analytically ! ! D38 D(1,3,14,11) -0.0092 calculate D2E/DX2 analytically ! ! D39 D(1,3,14,15) 120.3479 calculate D2E/DX2 analytically ! ! D40 D(1,3,14,16) -125.4592 calculate D2E/DX2 analytically ! ! D41 D(4,3,14,9) 75.3015 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,10) 134.4381 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,11) -124.3942 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,15) -4.0371 calculate D2E/DX2 analytically ! ! D45 D(4,3,14,16) 110.1558 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,3) 0.0047 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) 23.3143 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 20.5637 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) 49.4426 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -79.8613 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 125.6396 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,3) -23.2973 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,8) 0.0123 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,9) -2.7383 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,10) 26.1405 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,15) -103.1634 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,16) 102.3375 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,3) -49.4429 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,8) -26.1333 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,9) -28.884 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,10) -0.0051 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,15) -129.309 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,16) 76.1919 calculate D2E/DX2 analytically ! ! D64 D(7,11,14,3) -20.5471 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,8) 2.7625 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,9) 0.0119 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,10) 28.8907 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,15) -100.4132 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,16) 105.0877 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,3) -125.6483 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.3387 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -105.0893 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -76.2105 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4856 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0135 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,3) 79.8337 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.1433 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 100.3927 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 129.2715 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0324 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5315 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255243 -0.697935 -0.286901 2 1 0 -1.843132 -1.221406 -1.057884 3 6 0 -1.254326 0.699594 -0.286818 4 1 0 -1.841507 1.223993 -1.057702 5 6 0 -0.384772 -1.414063 0.512484 6 1 0 -0.090076 -1.046875 1.507489 7 1 0 -0.274078 -2.498129 0.370850 8 6 0 -0.382726 1.414379 0.512587 9 1 0 -0.270438 2.498261 0.370628 10 1 0 -0.089806 1.047273 1.508225 11 6 0 1.455325 -0.692364 -0.252027 12 1 0 2.000327 -1.242717 0.529328 13 1 0 1.298892 -1.242242 -1.191259 14 6 0 1.456237 0.690614 -0.252167 15 1 0 1.301010 1.240226 -1.191912 16 1 0 2.001839 1.240271 0.529287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397530 2.152087 0.000000 4 H 2.152126 2.445399 1.101834 0.000000 5 C 1.381874 2.151740 2.421272 3.398073 0.000000 6 H 2.167765 3.112041 2.761371 3.847668 1.100775 7 H 2.153141 2.476536 3.408643 4.283898 1.098868 8 C 2.421226 3.398018 1.381901 2.151766 2.828443 9 H 3.408497 4.283682 2.153015 2.476317 3.916564 10 H 2.761607 3.847853 2.167756 3.111860 2.671457 11 C 2.710798 3.436438 3.046468 3.897516 2.119265 12 H 3.400258 4.158350 3.877040 4.833530 2.391305 13 H 2.763646 3.144923 3.332817 3.995279 2.401455 14 C 3.046539 3.897543 2.710800 3.436350 2.898909 15 H 3.333158 3.995401 2.764276 3.145423 3.576602 16 H 3.877033 4.833504 3.400142 4.158137 3.569549 6 7 8 9 10 6 H 0.000000 7 H 1.852550 0.000000 8 C 2.670813 3.916581 0.000000 9 H 3.727327 4.996391 1.098891 0.000000 10 H 2.094148 3.727928 1.100847 1.852599 0.000000 11 C 2.368510 2.576741 2.898522 3.680495 2.917576 12 H 2.316234 2.602709 3.569227 4.379096 3.251299 13 H 3.041487 2.547876 3.576110 4.346683 3.802312 14 C 2.916563 3.681062 2.119073 2.576213 2.369902 15 H 3.801673 4.347232 2.402210 2.548261 3.043410 16 H 3.250234 4.379558 2.390971 2.602106 2.317443 11 12 13 14 15 11 C 0.000000 12 H 1.100197 0.000000 13 H 1.099542 1.858072 0.000000 14 C 1.382978 2.155118 2.154665 0.000000 15 H 2.154554 3.101084 2.482469 1.099678 0.000000 16 H 2.155042 2.482989 3.101174 1.100215 1.858410 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 -1.255243 -0.697935 -0.286901 2 1 0 -1.843132 -1.221406 -1.057884 3 6 0 -1.254326 0.699594 -0.286818 4 1 0 -1.841507 1.223993 -1.057702 5 6 0 -0.384772 -1.414063 0.512484 6 1 0 -0.090076 -1.046875 1.507489 7 1 0 -0.274078 -2.498129 0.370850 8 6 0 -0.382726 1.414379 0.512587 9 1 0 -0.270438 2.498261 0.370628 10 1 0 -0.089806 1.047273 1.508225 11 6 0 1.455325 -0.692364 -0.252027 12 1 0 2.000327 -1.242717 0.529328 13 1 0 1.298892 -1.242242 -1.191259 14 6 0 1.456237 0.690614 -0.252167 15 1 0 1.301010 1.240226 -1.191912 16 1 0 2.001839 1.240271 0.529287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759590 3.8591020 2.4546353 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2020921254 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=879586. SCF Done: E(RAM1) = 0.111654845900 A.U. after 14 cycles Convg = 0.6815D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.01D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.03D-04 Max=7.13D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.15D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.78D-04 LinEq1: Iter= 5 NonCon= 20 RMS=3.05D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.21D-07 Max=5.66D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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 -- -1.36477 -1.17074 -1.10551 -0.89140 -0.80924 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43862 -0.42477 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15320 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165199 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169137 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.897583 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169062 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897630 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890081 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212192 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895375 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892021 0.000000 0.000000 0.000000 14 C 0.000000 4.212098 0.000000 0.000000 15 H 0.000000 0.000000 0.892011 0.000000 16 H 0.000000 0.000000 0.000000 0.895345 Mulliken atomic charges: 1 1 C -0.165120 2 H 0.121461 3 C -0.165199 4 H 0.121466 5 C -0.169137 6 H 0.109929 7 H 0.102417 8 C -0.169062 9 H 0.102370 10 H 0.109919 11 C -0.212192 12 H 0.104625 13 H 0.107979 14 C -0.212098 15 H 0.107989 16 H 0.104655 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043733 5 C 0.043209 8 C 0.043227 11 C 0.000412 14 C 0.000545 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.165120 2 H 0.121461 3 C -0.165199 4 H 0.121466 5 C -0.169137 6 H 0.109929 7 H 0.102417 8 C -0.169062 9 H 0.102370 10 H 0.109919 11 C -0.212192 12 H 0.104625 13 H 0.107979 14 C -0.212098 15 H 0.107989 16 H 0.104655 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 2 H 0.000000 3 C -0.043733 4 H 0.000000 5 C 0.043209 6 H 0.000000 7 H 0.000000 8 C 0.043227 9 H 0.000000 10 H 0.000000 11 C 0.000412 12 H 0.000000 13 H 0.000000 14 C 0.000545 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0002 Z= 0.1267 Tot= 0.5605 N-N= 1.422020921254D+02 E-N=-2.403720740570D+02 KE=-2.140086130822D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.342 0.005 63.267 7.298 -0.008 28.372 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032094 0.000068546 0.000003768 2 1 -0.000009318 -0.000003939 0.000012512 3 6 0.000006750 -0.000096210 -0.000008214 4 1 -0.000000262 -0.000001072 0.000001392 5 6 0.000046422 0.000058681 -0.000001978 6 1 -0.000023843 -0.000024487 0.000012245 7 1 -0.000000756 0.000000298 -0.000008413 8 6 0.000011756 -0.000010393 0.000021518 9 1 0.000005784 -0.000000433 0.000006163 10 1 0.000041780 0.000014307 -0.000073208 11 6 -0.000008561 0.000023077 0.000038866 12 1 -0.000011327 0.000004731 0.000021876 13 1 0.000025574 -0.000027291 -0.000072742 14 6 -0.000049503 -0.000028241 0.000020406 15 1 0.000007559 0.000017551 0.000036748 16 1 -0.000009960 0.000004875 -0.000010939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096210 RMS 0.000030793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077595 RMS 0.000010694 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04363 0.00070 0.00514 0.00642 0.00647 Eigenvalues --- 0.00712 0.00932 0.01155 0.01214 0.01284 Eigenvalues --- 0.01381 0.01527 0.01560 0.01950 0.02060 Eigenvalues --- 0.02175 0.02212 0.02519 0.02990 0.03753 Eigenvalues --- 0.04013 0.04582 0.04681 0.05095 0.06796 Eigenvalues --- 0.06952 0.08293 0.09812 0.23987 0.24257 Eigenvalues --- 0.27976 0.28048 0.28146 0.28877 0.29737 Eigenvalues --- 0.30073 0.35052 0.35842 0.36891 0.47943 Eigenvalues --- 0.48012 0.68942 Eigenvectors required to have negative eigenvalues: R17 R10 R14 R20 D14 1 0.33988 0.33969 0.20174 0.20169 -0.17507 D29 R19 R11 R18 R12 1 0.17506 0.16127 0.16117 0.15453 0.15429 RFO step: Lambda0=1.558060462D-08 Lambda=-4.17934517D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038844 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64095 -0.00008 0.00000 -0.00010 -0.00010 2.64085 R3 2.61136 0.00000 0.00000 -0.00002 -0.00002 2.61134 R4 5.12267 0.00001 0.00000 0.00100 0.00100 5.12366 R5 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R6 2.61142 0.00001 0.00000 -0.00008 -0.00008 2.61134 R7 5.12267 0.00001 0.00000 0.00099 0.00099 5.12366 R8 2.08016 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R9 2.07656 0.00001 0.00000 0.00003 0.00003 2.07659 R10 4.00483 -0.00001 0.00000 0.00000 0.00000 4.00483 R11 4.51891 -0.00001 0.00000 -0.00088 -0.00088 4.51803 R12 4.53809 0.00003 0.00000 0.00131 0.00131 4.53940 R13 4.47584 0.00000 0.00000 0.00044 0.00044 4.47628 R14 4.86934 -0.00001 0.00000 -0.00043 -0.00043 4.86891 R15 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R16 2.08030 -0.00004 0.00000 -0.00015 -0.00015 2.08015 R17 4.00447 -0.00001 0.00000 0.00036 0.00036 4.00483 R18 4.53952 -0.00001 0.00000 -0.00011 -0.00011 4.53941 R19 4.51828 -0.00001 0.00000 -0.00026 -0.00026 4.51802 R20 4.86834 -0.00001 0.00000 0.00057 0.00057 4.86891 R21 4.47847 -0.00004 0.00000 -0.00219 -0.00219 4.47628 R22 2.07907 0.00001 0.00000 0.00004 0.00004 2.07911 R23 2.07783 0.00005 0.00000 0.00018 0.00018 2.07801 R24 2.61345 -0.00002 0.00000 -0.00012 -0.00012 2.61333 R25 2.07809 -0.00001 0.00000 -0.00008 -0.00008 2.07801 R26 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07911 A1 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A2 2.08825 0.00001 0.00000 -0.00005 -0.00005 2.08820 A3 2.14538 0.00000 0.00000 0.00038 0.00038 2.14576 A4 2.11505 -0.00001 0.00000 0.00001 0.00001 2.11507 A5 1.56808 0.00000 0.00000 0.00003 0.00003 1.56811 A6 2.06638 -0.00001 0.00000 -0.00003 -0.00003 2.06635 A7 2.11495 0.00001 0.00000 0.00011 0.00011 2.11507 A8 1.56814 0.00001 0.00000 -0.00003 -0.00003 1.56811 A9 2.08826 0.00000 0.00000 -0.00005 -0.00005 2.08820 A10 2.14526 0.00000 0.00000 0.00050 0.00050 2.14576 A11 2.11609 0.00001 0.00000 0.00006 0.00006 2.11615 A12 2.09456 -0.00001 0.00000 -0.00018 -0.00018 2.09438 A13 2.20834 0.00001 0.00000 0.00058 0.00058 2.20893 A14 1.56495 0.00001 0.00000 0.00069 0.00069 1.56563 A15 2.00272 -0.00001 0.00000 -0.00007 -0.00007 2.00265 A16 1.26894 0.00000 0.00000 -0.00009 -0.00009 1.26885 A17 2.01499 0.00002 0.00000 0.00007 0.00007 2.01506 A18 1.54192 0.00000 0.00000 -0.00005 -0.00005 1.54187 A19 1.47918 -0.00001 0.00000 -0.00038 -0.00038 1.47880 A20 0.79622 0.00001 0.00000 0.00002 0.00002 0.79624 A21 2.09428 0.00000 0.00000 0.00010 0.00010 2.09438 A22 2.11593 0.00001 0.00000 0.00022 0.00022 2.11615 A23 1.56492 0.00001 0.00000 0.00071 0.00071 1.56563 A24 2.20857 0.00000 0.00000 0.00036 0.00036 2.20893 A25 2.00267 -0.00001 0.00000 -0.00002 -0.00002 2.00265 A26 1.47889 0.00000 0.00000 -0.00008 -0.00008 1.47881 A27 1.54161 0.00000 0.00000 0.00025 0.00025 1.54186 A28 2.01647 -0.00002 0.00000 -0.00141 -0.00141 2.01506 A29 1.27032 -0.00001 0.00000 -0.00147 -0.00147 1.26885 A30 0.79630 -0.00001 0.00000 -0.00006 -0.00006 0.79624 A31 0.87216 0.00000 0.00000 -0.00015 -0.00015 0.87201 A32 0.83735 0.00000 0.00000 -0.00011 -0.00011 0.83724 A33 2.09837 0.00000 0.00000 -0.00069 -0.00069 2.09768 A34 1.41590 0.00001 0.00000 0.00085 0.00085 1.41676 A35 1.57351 0.00000 0.00000 -0.00003 -0.00003 1.57348 A36 1.91894 -0.00001 0.00000 -0.00010 -0.00010 1.91884 A37 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A38 1.28779 0.00000 0.00000 -0.00068 -0.00068 1.28711 A39 2.05656 0.00000 0.00000 0.00054 0.00054 2.05711 A40 1.72155 0.00000 0.00000 0.00006 0.00006 1.72161 A41 1.37987 0.00000 0.00000 -0.00025 -0.00025 1.37962 A42 1.32898 0.00000 0.00000 0.00039 0.00039 1.32938 A43 2.34796 0.00000 0.00000 -0.00003 -0.00003 2.34793 A44 2.01193 0.00000 0.00000 0.00007 0.00007 2.01199 A45 2.09437 0.00000 0.00000 -0.00013 -0.00013 2.09424 A46 2.09452 0.00000 0.00000 0.00004 0.00004 2.09455 A47 0.83738 0.00000 0.00000 -0.00014 -0.00014 0.83724 A48 0.87198 0.00000 0.00000 0.00003 0.00003 0.87201 A49 1.57345 -0.00001 0.00000 0.00003 0.00003 1.57348 A50 1.41646 0.00001 0.00000 0.00030 0.00030 1.41676 A51 2.09819 0.00000 0.00000 -0.00051 -0.00051 2.09768 A52 1.91871 0.00000 0.00000 0.00013 0.00013 1.91884 A53 0.76351 -0.00001 0.00000 0.00004 0.00004 0.76355 A54 2.34788 0.00000 0.00000 0.00005 0.00005 2.34793 A55 1.32976 0.00000 0.00000 -0.00038 -0.00038 1.32938 A56 1.37976 0.00000 0.00000 -0.00014 -0.00014 1.37962 A57 1.72135 0.00000 0.00000 0.00025 0.00025 1.72160 A58 2.05723 -0.00001 0.00000 -0.00012 -0.00012 2.05712 A59 1.28776 0.00000 0.00000 -0.00064 -0.00064 1.28711 A60 2.09415 0.00001 0.00000 0.00040 0.00040 2.09455 A61 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A62 2.01228 -0.00002 0.00000 -0.00029 -0.00029 2.01199 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96446 0.00000 0.00000 -0.00020 -0.00020 -2.96466 D3 -2.23478 -0.00001 0.00000 -0.00058 -0.00058 -2.23536 D4 2.96462 0.00000 0.00000 0.00006 0.00006 2.96467 D5 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D6 0.72983 -0.00001 0.00000 -0.00052 -0.00052 0.72931 D7 2.23487 0.00001 0.00000 0.00049 0.00049 2.23536 D8 -0.72960 0.00000 0.00000 0.00029 0.00029 -0.72930 D9 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D10 -2.71756 0.00002 0.00000 0.00105 0.00105 -2.71651 D11 0.01074 0.00000 0.00000 0.00049 0.00049 0.01123 D12 1.97819 0.00000 0.00000 0.00077 0.00077 1.97895 D13 1.47229 -0.00001 0.00000 0.00046 0.00046 1.47275 D14 0.60321 0.00002 0.00000 0.00098 0.00098 0.60419 D15 -2.95168 0.00000 0.00000 0.00042 0.00042 -2.95126 D16 -0.98423 0.00000 0.00000 0.00070 0.00070 -0.98353 D17 -1.49013 -0.00001 0.00000 0.00039 0.00039 -1.48973 D18 -2.34661 0.00001 0.00000 0.00052 0.00052 -2.34609 D19 -1.31452 0.00001 0.00000 0.00066 0.00066 -1.31386 D20 -1.92268 0.00000 0.00000 -0.00007 -0.00007 -1.92275 D21 0.06965 0.00000 0.00000 0.00043 0.00043 0.07008 D22 2.17069 0.00000 0.00000 0.00040 0.00040 2.17108 D23 1.76572 0.00000 0.00000 0.00028 0.00028 1.76601 D24 2.79782 0.00000 0.00000 0.00042 0.00042 2.79823 D25 2.18966 -0.00001 0.00000 -0.00031 -0.00031 2.18935 D26 -2.10120 0.00000 0.00000 0.00019 0.00019 -2.10101 D27 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D28 2.95123 0.00000 0.00000 0.00003 0.00003 2.95126 D29 -0.60504 0.00001 0.00000 0.00085 0.00085 -0.60419 D30 1.49002 0.00000 0.00000 -0.00029 -0.00029 1.48973 D31 0.98434 0.00000 0.00000 -0.00080 -0.00080 0.98354 D32 -0.01105 0.00000 0.00000 -0.00018 -0.00018 -0.01123 D33 2.71586 0.00001 0.00000 0.00065 0.00065 2.71651 D34 -1.47226 0.00000 0.00000 -0.00050 -0.00050 -1.47276 D35 -1.97794 0.00000 0.00000 -0.00101 -0.00101 -1.97895 D36 -2.79800 0.00000 0.00000 -0.00024 -0.00024 -2.79824 D37 -1.76587 -0.00001 0.00000 -0.00014 -0.00014 -1.76601 D38 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D39 2.10047 0.00001 0.00000 0.00053 0.00053 2.10100 D40 -2.18968 0.00000 0.00000 0.00032 0.00032 -2.18936 D41 1.31426 0.00000 0.00000 -0.00040 -0.00040 1.31386 D42 2.34639 -0.00001 0.00000 -0.00030 -0.00030 2.34609 D43 -2.17109 0.00000 0.00000 -0.00001 -0.00001 -2.17109 D44 -0.07046 0.00001 0.00000 0.00037 0.00037 -0.07009 D45 1.92258 0.00000 0.00000 0.00016 0.00016 1.92274 D46 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D47 0.40691 0.00000 0.00000 -0.00038 -0.00038 0.40653 D48 0.35890 0.00000 0.00000 -0.00052 -0.00052 0.35839 D49 0.86294 0.00000 0.00000 -0.00007 -0.00007 0.86286 D50 -1.39384 0.00000 0.00000 -0.00040 -0.00040 -1.39425 D51 2.19282 0.00000 0.00000 -0.00068 -0.00068 2.19215 D52 -0.40661 0.00000 0.00000 0.00009 0.00009 -0.40652 D53 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00001 D54 -0.04779 0.00000 0.00000 -0.00035 -0.00035 -0.04814 D55 0.45624 0.00000 0.00000 0.00010 0.00010 0.45634 D56 -1.80054 0.00000 0.00000 -0.00023 -0.00023 -1.80077 D57 1.78613 0.00000 0.00000 -0.00050 -0.00050 1.78562 D58 -0.86294 0.00000 0.00000 0.00009 0.00009 -0.86286 D59 -0.45611 0.00000 0.00000 -0.00021 -0.00021 -0.45633 D60 -0.50412 0.00000 0.00000 -0.00035 -0.00035 -0.50447 D61 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D62 -2.25687 0.00000 0.00000 -0.00024 -0.00024 -2.25710 D63 1.32980 0.00000 0.00000 -0.00051 -0.00051 1.32929 D64 -0.35861 0.00000 0.00000 0.00024 0.00024 -0.35837 D65 0.04821 0.00000 0.00000 -0.00006 -0.00006 0.04816 D66 0.00021 0.00000 0.00000 -0.00020 -0.00020 0.00001 D67 0.50424 0.00000 0.00000 0.00025 0.00025 0.50449 D68 -1.75254 0.00000 0.00000 -0.00008 -0.00008 -1.75262 D69 1.83413 0.00000 0.00000 -0.00035 -0.00035 1.83377 D70 -2.19298 0.00001 0.00000 0.00084 0.00084 -2.19214 D71 -1.78615 0.00000 0.00000 0.00053 0.00053 -1.78561 D72 -1.83416 0.00000 0.00000 0.00040 0.00040 -1.83376 D73 -1.33012 0.00000 0.00000 0.00084 0.00084 -1.32928 D74 2.69628 0.00000 0.00000 0.00051 0.00051 2.69680 D75 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D76 1.39336 0.00001 0.00000 0.00089 0.00089 1.39425 D77 1.80019 0.00000 0.00000 0.00059 0.00059 1.80078 D78 1.75218 0.00000 0.00000 0.00045 0.00045 1.75263 D79 2.25621 0.00000 0.00000 0.00090 0.00090 2.25711 D80 -0.00057 0.00000 0.00000 0.00057 0.00057 0.00000 D81 -2.69708 0.00000 0.00000 0.00029 0.00029 -2.69679 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001948 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.011770D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 -0.697901 -0.286706 2 1 0 -1.843891 -1.221468 -1.057299 3 6 0 -1.254640 0.699576 -0.286731 4 1 0 -1.842265 1.223898 -1.057341 5 6 0 -0.384714 -1.413985 0.512276 6 1 0 -0.090181 -1.047238 1.507481 7 1 0 -0.273949 -2.498010 0.370248 8 6 0 -0.382827 1.414527 0.512222 9 1 0 -0.270618 2.498398 0.370153 10 1 0 -0.088780 1.047425 1.507439 11 6 0 1.455527 -0.692426 -0.252021 12 1 0 1.999918 -1.242731 0.529825 13 1 0 1.299923 -1.242312 -1.191496 14 6 0 1.456447 0.690487 -0.252053 15 1 0 1.301574 1.240536 -1.191554 16 1 0 2.001573 1.240103 0.529765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421223 3.398025 0.000000 6 H 2.167781 3.111904 2.761615 3.847878 1.100766 7 H 2.153035 2.476321 3.408508 4.283716 1.098886 8 C 2.421223 3.398025 1.381861 2.151703 2.828513 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761616 3.847878 2.167781 3.111904 2.671416 11 C 2.711325 3.437225 3.046946 3.898239 2.119265 12 H 3.400260 4.158639 3.877044 4.833810 2.390838 13 H 2.765064 3.146746 3.333965 3.996691 2.402148 14 C 3.046944 3.898234 2.711325 3.437225 2.898772 15 H 3.333959 3.996679 2.765063 3.146747 3.576742 16 H 3.877045 4.833808 3.400259 4.158637 3.569153 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671417 3.916626 0.000000 9 H 3.727949 4.996409 1.098886 0.000000 10 H 2.094663 3.727948 1.100766 1.852514 0.000000 11 C 2.368745 2.576516 2.898770 3.680766 2.916790 12 H 2.315717 2.602241 3.569146 4.379141 3.250108 13 H 3.042190 2.548115 3.576744 4.347213 3.802058 14 C 2.916798 3.680767 2.119264 2.576517 2.368743 15 H 3.802062 4.347208 2.402152 2.548124 3.042193 16 H 3.250122 4.379148 2.390836 2.602236 2.315717 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482849 1.099636 0.000000 16 H 2.155000 2.482835 3.101200 1.100218 1.858208 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 -1.255076 -0.698743 -0.286687 2 1 0 -1.843047 -1.222701 -1.057280 3 6 0 -1.255076 0.698734 -0.286713 4 1 0 -1.843050 1.222665 -1.057322 5 6 0 -0.383743 -1.414247 0.512295 6 1 0 -0.089454 -1.047303 1.507499 7 1 0 -0.272256 -2.498197 0.370266 8 6 0 -0.383739 1.414266 0.512240 9 1 0 -0.272252 2.498212 0.370172 10 1 0 -0.089448 1.047359 1.507458 11 6 0 1.456017 -0.691463 -0.252002 12 1 0 2.000775 -1.241405 0.529843 13 1 0 1.300780 -1.241452 -1.191477 14 6 0 1.456017 0.691451 -0.252034 15 1 0 1.300778 1.241396 -1.191535 16 1 0 2.000776 1.241430 0.529784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764113 3.8583148 2.4541245 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1994630015 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=879586. SCF Done: E(RAM1) = 0.111654644892 A.U. after 10 cycles Convg = 0.6184D-08 -V/T = 1.0052 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 -0.000000086 0.000000054 0.000000021 2 1 0.000000010 -0.000000009 -0.000000008 3 6 -0.000000032 -0.000000063 0.000000032 4 1 0.000000091 -0.000000003 -0.000000078 5 6 0.000000018 -0.000000063 0.000000036 6 1 -0.000000014 -0.000000062 0.000000024 7 1 0.000000058 0.000000039 -0.000000058 8 6 -0.000000015 0.000000060 0.000000071 9 1 0.000000078 -0.000000062 -0.000000042 10 1 -0.000000078 0.000000119 -0.000000049 11 6 -0.000000012 -0.000000051 0.000000009 12 1 0.000000048 0.000000022 -0.000000069 13 1 -0.000000028 -0.000000038 0.000000056 14 6 0.000000006 -0.000000015 0.000000001 15 1 -0.000000109 0.000000106 0.000000102 16 1 0.000000067 -0.000000034 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000119 RMS 0.000000056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000074 RMS 0.000000025 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04363 0.00070 0.00514 0.00642 0.00649 Eigenvalues --- 0.00712 0.00932 0.01155 0.01214 0.01284 Eigenvalues --- 0.01381 0.01527 0.01560 0.01950 0.02060 Eigenvalues --- 0.02174 0.02212 0.02519 0.02990 0.03753 Eigenvalues --- 0.04013 0.04582 0.04681 0.05095 0.06796 Eigenvalues --- 0.06952 0.08293 0.09812 0.23987 0.24257 Eigenvalues --- 0.27976 0.28048 0.28146 0.28877 0.29737 Eigenvalues --- 0.30073 0.35052 0.35842 0.36891 0.47943 Eigenvalues --- 0.48012 0.68942 Eigenvectors required to have negative eigenvalues: R17 R10 R14 R20 D29 1 0.33987 0.33970 0.20173 0.20167 0.17507 D14 R19 R11 R18 R12 1 -0.17505 0.16125 0.16116 0.15456 0.15431 RFO step: Lambda0=1.804112415D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000248 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R7 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R11 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R12 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R13 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R14 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R17 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R18 4.53941 0.00000 0.00000 -0.00001 -0.00001 4.53940 R19 4.51802 0.00000 0.00000 0.00001 0.00001 4.51803 R20 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R21 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R24 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A4 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A5 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A8 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A9 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A10 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A11 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A12 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A13 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A14 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A15 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A16 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A17 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A18 1.54187 0.00000 0.00000 0.00000 0.00000 1.54186 A19 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A20 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A23 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A24 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A25 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A26 1.47881 0.00000 0.00000 0.00000 0.00000 1.47880 A27 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A28 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A29 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A30 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A32 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A33 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A34 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A35 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A36 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A37 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A38 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A39 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A40 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A41 1.37962 0.00000 0.00000 0.00000 0.00000 1.37962 A42 1.32938 0.00000 0.00000 0.00000 0.00000 1.32938 A43 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A44 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A45 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A46 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A47 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A48 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A49 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A50 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A51 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A53 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A54 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A55 1.32938 0.00000 0.00000 -0.00001 -0.00001 1.32938 A56 1.37962 0.00000 0.00000 0.00000 0.00000 1.37962 A57 1.72160 0.00000 0.00000 0.00000 0.00000 1.72161 A58 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 A59 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A60 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A61 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A62 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D4 2.96467 0.00000 0.00000 -0.00001 -0.00001 2.96467 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.72931 0.00000 0.00000 0.00000 0.00000 0.72931 D7 2.23536 0.00000 0.00000 -0.00001 -0.00001 2.23536 D8 -0.72930 0.00000 0.00000 0.00000 0.00000 -0.72931 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D11 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D12 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 D13 1.47275 0.00000 0.00000 0.00000 0.00000 1.47275 D14 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D15 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D16 -0.98353 0.00000 0.00000 0.00000 0.00000 -0.98353 D17 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D18 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D19 -1.31386 0.00000 0.00000 0.00000 0.00000 -1.31386 D20 -1.92275 0.00000 0.00000 0.00000 0.00000 -1.92275 D21 0.07008 0.00000 0.00000 0.00000 0.00000 0.07008 D22 2.17108 0.00000 0.00000 0.00000 0.00000 2.17109 D23 1.76601 0.00000 0.00000 0.00000 0.00000 1.76601 D24 2.79823 0.00000 0.00000 0.00000 0.00000 2.79824 D25 2.18935 0.00000 0.00000 0.00001 0.00001 2.18935 D26 -2.10101 0.00000 0.00000 0.00000 0.00000 -2.10101 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D29 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D30 1.48973 0.00000 0.00000 0.00000 0.00000 1.48973 D31 0.98354 0.00000 0.00000 0.00000 0.00000 0.98353 D32 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D33 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D34 -1.47276 0.00000 0.00000 0.00001 0.00001 -1.47275 D35 -1.97895 0.00000 0.00000 0.00000 0.00000 -1.97895 D36 -2.79824 0.00000 0.00000 0.00000 0.00000 -2.79824 D37 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10100 0.00000 0.00000 0.00001 0.00001 2.10101 D40 -2.18936 0.00000 0.00000 0.00001 0.00001 -2.18935 D41 1.31386 0.00000 0.00000 0.00000 0.00000 1.31386 D42 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D43 -2.17109 0.00000 0.00000 0.00001 0.00001 -2.17109 D44 -0.07009 0.00000 0.00000 0.00001 0.00001 -0.07008 D45 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.40653 0.00000 0.00000 0.00000 0.00000 0.40653 D48 0.35839 0.00000 0.00000 -0.00001 -0.00001 0.35838 D49 0.86286 0.00000 0.00000 0.00000 0.00000 0.86286 D50 -1.39425 0.00000 0.00000 0.00000 0.00000 -1.39424 D51 2.19215 0.00000 0.00000 0.00000 0.00000 2.19215 D52 -0.40652 0.00000 0.00000 0.00000 0.00000 -0.40653 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -0.04814 0.00000 0.00000 -0.00001 -0.00001 -0.04815 D55 0.45634 0.00000 0.00000 -0.00001 -0.00001 0.45633 D56 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D57 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D58 -0.86286 0.00000 0.00000 0.00000 0.00000 -0.86286 D59 -0.45633 0.00000 0.00000 0.00000 0.00000 -0.45633 D60 -0.50447 0.00000 0.00000 -0.00001 -0.00001 -0.50448 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.25710 0.00000 0.00000 0.00000 0.00000 -2.25710 D63 1.32929 0.00000 0.00000 0.00000 0.00000 1.32929 D64 -0.35837 0.00000 0.00000 -0.00001 -0.00001 -0.35838 D65 0.04816 0.00000 0.00000 -0.00001 -0.00001 0.04815 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 0.50449 0.00000 0.00000 -0.00001 -0.00001 0.50448 D68 -1.75262 0.00000 0.00000 0.00000 0.00000 -1.75262 D69 1.83377 0.00000 0.00000 0.00000 0.00000 1.83377 D70 -2.19214 0.00000 0.00000 -0.00001 -0.00001 -2.19215 D71 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D72 -1.83376 0.00000 0.00000 -0.00001 -0.00001 -1.83377 D73 -1.32928 0.00000 0.00000 -0.00001 -0.00001 -1.32929 D74 2.69680 0.00000 0.00000 0.00000 0.00000 2.69679 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 1.39425 0.00000 0.00000 0.00000 0.00000 1.39424 D77 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 D78 1.75263 0.00000 0.00000 -0.00001 -0.00001 1.75262 D79 2.25711 0.00000 0.00000 -0.00001 -0.00001 2.25710 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.183736D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,14) 2.7113 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3908 -DE/DX = 0.0 ! ! R12 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3687 -DE/DX = 0.0 ! ! R14 R(7,11) 2.5765 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4022 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3908 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3687 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6452 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9429 -DE/DX = 0.0 ! ! A4 A(3,1,5) 121.1843 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.8461 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A7 A(1,3,8) 121.1843 -DE/DX = 0.0 ! ! A8 A(1,3,14) 89.8461 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6452 -DE/DX = 0.0 ! ! A10 A(4,3,14) 122.943 -DE/DX = 0.0 ! ! A11 A(1,5,6) 121.2463 -DE/DX = 0.0 ! ! A12 A(1,5,7) 119.9992 -DE/DX = 0.0 ! ! A13 A(1,5,12) 126.5622 -DE/DX = 0.0 ! ! A14 A(1,5,13) 89.7042 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.7431 -DE/DX = 0.0 ! ! A16 A(6,5,12) 72.6998 -DE/DX = 0.0 ! ! A17 A(6,5,13) 115.4544 -DE/DX = 0.0 ! ! A18 A(7,5,12) 88.3424 -DE/DX = 0.0 ! ! A19 A(7,5,13) 84.7293 -DE/DX = 0.0 ! ! A20 A(12,5,13) 45.6213 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.9991 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.2463 -DE/DX = 0.0 ! ! A23 A(3,8,15) 89.704 -DE/DX = 0.0 ! ! A24 A(3,8,16) 126.5623 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7432 -DE/DX = 0.0 ! ! A26 A(9,8,15) 84.7295 -DE/DX = 0.0 ! ! A27 A(9,8,16) 88.3422 -DE/DX = 0.0 ! ! A28 A(10,8,15) 115.4544 -DE/DX = 0.0 ! ! A29 A(10,8,16) 72.7 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6213 -DE/DX = 0.0 ! ! A31 A(1,11,6) 49.9625 -DE/DX = 0.0 ! ! A32 A(1,11,7) 47.9704 -DE/DX = 0.0 ! ! A33 A(1,11,12) 120.1882 -DE/DX = 0.0 ! ! A34 A(1,11,13) 81.1741 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1538 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.9416 -DE/DX = 0.0 ! ! A37 A(6,11,7) 43.7483 -DE/DX = 0.0 ! ! A38 A(6,11,12) 73.7461 -DE/DX = 0.0 ! ! A39 A(6,11,13) 117.8637 -DE/DX = 0.0 ! ! A40 A(6,11,14) 98.6409 -DE/DX = 0.0 ! ! A41 A(7,11,12) 79.0466 -DE/DX = 0.0 ! ! A42 A(7,11,13) 76.1677 -DE/DX = 0.0 ! ! A43 A(7,11,14) 134.5263 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9911 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A47 A(3,14,9) 47.9704 -DE/DX = 0.0 ! ! A48 A(3,14,10) 49.9625 -DE/DX = 0.0 ! ! A49 A(3,14,11) 90.1539 -DE/DX = 0.0 ! ! A50 A(3,14,15) 81.1741 -DE/DX = 0.0 ! ! A51 A(3,14,16) 120.1882 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9415 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7483 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5263 -DE/DX = 0.0 ! ! A55 A(9,14,15) 76.1681 -DE/DX = 0.0 ! ! A56 A(9,14,16) 79.0463 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6405 -DE/DX = 0.0 ! ! A58 A(10,14,15) 117.864 -DE/DX = 0.0 ! ! A59 A(10,14,16) 73.7462 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.009 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9911 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8627 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -128.0765 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.8632 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) 0.0002 -DE/DX = 0.0 ! ! D6 D(5,1,3,14) 41.7864 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 128.0769 -DE/DX = 0.0 ! ! D8 D(11,1,3,8) -41.7861 -DE/DX = 0.0 ! ! D9 D(11,1,3,14) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -155.6447 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 0.6433 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) 113.3857 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) 84.3825 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 34.6174 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -169.0946 -DE/DX = 0.0 ! ! D16 D(3,1,5,12) -56.3523 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) -85.3554 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) -134.421 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) -75.2787 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) -110.1655 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) 4.0152 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) 124.394 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) 101.1847 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) 160.327 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) 125.4403 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) -120.379 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) -0.0003 -DE/DX = 0.0 ! ! D28 D(1,3,8,9) 169.0946 -DE/DX = 0.0 ! ! D29 D(1,3,8,10) -34.6174 -DE/DX = 0.0 ! ! D30 D(1,3,8,15) 85.3552 -DE/DX = 0.0 ! ! D31 D(1,3,8,16) 56.3525 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -0.6434 -DE/DX = 0.0 ! ! D33 D(4,3,8,10) 155.6446 -DE/DX = 0.0 ! ! D34 D(4,3,8,15) -84.3828 -DE/DX = 0.0 ! ! D35 D(4,3,8,16) -113.3855 -DE/DX = 0.0 ! ! D36 D(1,3,14,9) -160.3271 -DE/DX = 0.0 ! ! D37 D(1,3,14,10) -101.1848 -DE/DX = 0.0 ! ! D38 D(1,3,14,11) -0.0003 -DE/DX = 0.0 ! ! D39 D(1,3,14,15) 120.3784 -DE/DX = 0.0 ! ! D40 D(1,3,14,16) -125.4409 -DE/DX = 0.0 ! ! D41 D(4,3,14,9) 75.2787 -DE/DX = 0.0 ! ! D42 D(4,3,14,10) 134.421 -DE/DX = 0.0 ! ! D43 D(4,3,14,11) -124.3946 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) -4.0159 -DE/DX = 0.0 ! ! D45 D(4,3,14,16) 110.1648 -DE/DX = 0.0 ! ! D46 D(1,11,14,3) 0.0001 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) 23.2925 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 20.534 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) 49.4384 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -79.8844 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 125.6008 -DE/DX = 0.0 ! ! D52 D(5,11,14,3) -23.292 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) 0.0003 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -2.7582 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 26.1462 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) -103.1765 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) 102.3086 -DE/DX = 0.0 ! ! D58 D(6,11,14,3) -49.438 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) -26.1457 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -28.9042 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) 0.0002 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) -129.3225 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) 76.1626 -DE/DX = 0.0 ! ! D64 D(7,11,14,3) -20.5331 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) 2.7592 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) 0.0007 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) 28.9051 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) -100.4176 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) 105.0675 -DE/DX = 0.0 ! ! D70 D(12,11,14,3) -125.6005 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.3081 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -105.0666 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -76.1622 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.515 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D76 D(13,11,14,3) 79.8846 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.177 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 100.4184 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 129.3229 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 0.0001 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 -0.697901 -0.286706 2 1 0 -1.843891 -1.221468 -1.057299 3 6 0 -1.254640 0.699576 -0.286731 4 1 0 -1.842265 1.223898 -1.057341 5 6 0 -0.384714 -1.413985 0.512276 6 1 0 -0.090181 -1.047238 1.507481 7 1 0 -0.273949 -2.498010 0.370248 8 6 0 -0.382827 1.414527 0.512222 9 1 0 -0.270618 2.498398 0.370153 10 1 0 -0.088780 1.047425 1.507439 11 6 0 1.455527 -0.692426 -0.252021 12 1 0 1.999918 -1.242731 0.529825 13 1 0 1.299923 -1.242312 -1.191496 14 6 0 1.456447 0.690487 -0.252053 15 1 0 1.301574 1.240536 -1.191554 16 1 0 2.001573 1.240103 0.529765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421223 3.398025 0.000000 6 H 2.167781 3.111904 2.761615 3.847878 1.100766 7 H 2.153035 2.476321 3.408508 4.283716 1.098886 8 C 2.421223 3.398025 1.381861 2.151703 2.828513 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761616 3.847878 2.167781 3.111904 2.671416 11 C 2.711325 3.437225 3.046946 3.898239 2.119265 12 H 3.400260 4.158639 3.877044 4.833810 2.390838 13 H 2.765064 3.146746 3.333965 3.996691 2.402148 14 C 3.046944 3.898234 2.711325 3.437225 2.898772 15 H 3.333959 3.996679 2.765063 3.146747 3.576742 16 H 3.877045 4.833808 3.400259 4.158637 3.569153 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671417 3.916626 0.000000 9 H 3.727949 4.996409 1.098886 0.000000 10 H 2.094663 3.727948 1.100766 1.852514 0.000000 11 C 2.368745 2.576516 2.898770 3.680766 2.916790 12 H 2.315717 2.602241 3.569146 4.379141 3.250108 13 H 3.042190 2.548115 3.576744 4.347213 3.802058 14 C 2.916798 3.680767 2.119264 2.576517 2.368743 15 H 3.802062 4.347208 2.402152 2.548124 3.042193 16 H 3.250122 4.379148 2.390836 2.602236 2.315717 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482849 1.099636 0.000000 16 H 2.155000 2.482835 3.101200 1.100218 1.858208 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 -1.255076 -0.698743 -0.286687 2 1 0 -1.843047 -1.222701 -1.057280 3 6 0 -1.255076 0.698734 -0.286713 4 1 0 -1.843050 1.222665 -1.057322 5 6 0 -0.383743 -1.414247 0.512295 6 1 0 -0.089454 -1.047303 1.507499 7 1 0 -0.272256 -2.498197 0.370266 8 6 0 -0.383739 1.414266 0.512240 9 1 0 -0.272252 2.498212 0.370172 10 1 0 -0.089448 1.047359 1.507458 11 6 0 1.456017 -0.691463 -0.252002 12 1 0 2.000775 -1.241405 0.529843 13 1 0 1.300780 -1.241452 -1.191477 14 6 0 1.456017 0.691451 -0.252034 15 1 0 1.300778 1.241396 -1.191535 16 1 0 2.000776 1.241430 0.529784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764113 3.8583148 2.4541245 ********************************************************************** 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 -- -1.36475 -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 -- 0.02315 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 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212138 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895379 Mulliken atomic charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169139 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212138 15 H 0.108004 16 H 0.104621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 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= 1.421994630015D+02 E-N=-2.403666077439D+02 KE=-2.140086985063D+01 1|1|UNPC-CHWS-LAP16|FTS|RAM1|ZDO|C6H10|MW1008|09-Nov-2011|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||TS Guess Opt Freq AM1||0, 1|C,-1.2555711625,-0.6979014546,-0.2867057759|H,-1.8438911273,-1.22146 78711,-1.0572988692|C,-1.2546401442,0.6995759791,-0.2867313268|H,-1.84 22649084,1.2238979264,-1.0573411316|C,-0.3847144176,-1.4139848117,0.51 22761726|H,-0.0901813997,-1.0472377547,1.5074807663|H,-0.2739491233,-2 .4980096104,0.3702477358|C,-0.3828271772,1.4145273,0.5122217256|H,-0.2 706178754,2.4983983216,0.3701529116|H,-0.0887799753,1.0474245732,1.507 439027|C,1.4555266926,-0.692426312,-0.2520209897|H,1.9999177599,-1.242 7309726,0.5298245574|H,1.2999232413,-1.2423124963,-1.1914957838|C,1.45 64473755,0.6904871655,-0.2520531359|H,1.3015744919,1.2405356196,-1.191 5536472|H,2.0015729696,1.2401031781,0.5297650138||Version=IA32W-G09Rev B.01|State=1-A|HF=0.1116546|RMSD=6.184e-009|RMSF=5.601e-008|Dipole=0.2 14812,-0.0001419,0.0498129|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 16:01:10 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; --------------------- TS Guess Opt Freq AM1 --------------------- Redundant internal coordinates taken from checkpoint file: F:\3rdyearlab-mod3\Diels-Alder\MJWTS_Optdone_Freq_AM1.chk Charge = 0 Multiplicity = 1 C,0,-1.2555711625,-0.6979014546,-0.2867057759 H,0,-1.8438911273,-1.2214678711,-1.0572988692 C,0,-1.2546401442,0.6995759791,-0.2867313268 H,0,-1.8422649084,1.2238979264,-1.0573411316 C,0,-0.3847144176,-1.4139848117,0.5122761726 H,0,-0.0901813997,-1.0472377547,1.5074807663 H,0,-0.2739491233,-2.4980096104,0.3702477358 C,0,-0.3828271772,1.4145273,0.5122217256 H,0,-0.2706178754,2.4983983216,0.3701529116 H,0,-0.0887799753,1.0474245732,1.507439027 C,0,1.4555266926,-0.692426312,-0.2520209897 H,0,1.9999177599,-1.2427309726,0.5298245574 H,0,1.2999232413,-1.2423124963,-1.1914957838 C,0,1.4564473755,0.6904871655,-0.2520531359 H,0,1.3015744919,1.2405356196,-1.1915536472 H,0,2.0015729696,1.2401031781,0.5297650138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7113 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.7113 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1193 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3908 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.3687 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.5765 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4022 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3908 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.5765 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3687 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.393 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6452 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 122.9429 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 121.1843 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 89.8461 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 121.1843 calculate D2E/DX2 analytically ! ! A8 A(1,3,14) 89.8461 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 119.6452 calculate D2E/DX2 analytically ! ! A10 A(4,3,14) 122.943 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 121.2463 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 119.9992 calculate D2E/DX2 analytically ! ! A13 A(1,5,12) 126.5622 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 89.7042 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 114.7431 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 72.6998 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 115.4544 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 88.3424 calculate D2E/DX2 analytically ! ! A19 A(7,5,13) 84.7293 calculate D2E/DX2 analytically ! ! A20 A(12,5,13) 45.6213 calculate D2E/DX2 analytically ! ! A21 A(3,8,9) 119.9991 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 121.2463 calculate D2E/DX2 analytically ! ! A23 A(3,8,15) 89.704 calculate D2E/DX2 analytically ! ! A24 A(3,8,16) 126.5623 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7432 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 84.7295 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 88.3422 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 115.4544 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 72.7 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6213 calculate D2E/DX2 analytically ! ! A31 A(1,11,6) 49.9625 calculate D2E/DX2 analytically ! ! A32 A(1,11,7) 47.9704 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 120.1882 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 81.1741 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1538 calculate D2E/DX2 analytically ! ! A36 A(5,11,14) 109.9416 calculate D2E/DX2 analytically ! ! A37 A(6,11,7) 43.7483 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 73.7461 calculate D2E/DX2 analytically ! ! A39 A(6,11,13) 117.8637 calculate D2E/DX2 analytically ! ! A40 A(6,11,14) 98.6409 calculate D2E/DX2 analytically ! ! A41 A(7,11,12) 79.0466 calculate D2E/DX2 analytically ! ! A42 A(7,11,13) 76.1677 calculate D2E/DX2 analytically ! ! A43 A(7,11,14) 134.5263 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2787 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9911 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.009 calculate D2E/DX2 analytically ! ! A47 A(3,14,9) 47.9704 calculate D2E/DX2 analytically ! ! A48 A(3,14,10) 49.9625 calculate D2E/DX2 analytically ! ! A49 A(3,14,11) 90.1539 calculate D2E/DX2 analytically ! ! A50 A(3,14,15) 81.1741 calculate D2E/DX2 analytically ! ! A51 A(3,14,16) 120.1882 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9415 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.7483 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 134.5263 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 76.1681 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 79.0463 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.6405 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 117.864 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 73.7462 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.009 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9911 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2787 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.8627 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -128.0765 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 169.8632 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,8) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,14) 41.7864 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 128.0769 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,8) -41.7861 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,14) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -155.6447 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 0.6433 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) 113.3857 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,13) 84.3825 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,6) 34.6174 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,7) -169.0946 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,12) -56.3523 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,13) -85.3554 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,6) -134.421 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,7) -75.2787 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) -110.1655 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) 4.0152 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) 124.394 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,6) 101.1847 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,7) 160.327 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) 125.4403 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) -120.379 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) -0.0003 calculate D2E/DX2 analytically ! ! D28 D(1,3,8,9) 169.0946 calculate D2E/DX2 analytically ! ! D29 D(1,3,8,10) -34.6174 calculate D2E/DX2 analytically ! ! D30 D(1,3,8,15) 85.3552 calculate D2E/DX2 analytically ! ! D31 D(1,3,8,16) 56.3525 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) -0.6434 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,10) 155.6446 calculate D2E/DX2 analytically ! ! D34 D(4,3,8,15) -84.3828 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,16) -113.3855 calculate D2E/DX2 analytically ! ! D36 D(1,3,14,9) -160.3271 calculate D2E/DX2 analytically ! ! D37 D(1,3,14,10) -101.1848 calculate D2E/DX2 analytically ! ! D38 D(1,3,14,11) -0.0003 calculate D2E/DX2 analytically ! ! D39 D(1,3,14,15) 120.3784 calculate D2E/DX2 analytically ! ! D40 D(1,3,14,16) -125.4409 calculate D2E/DX2 analytically ! ! D41 D(4,3,14,9) 75.2787 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,10) 134.421 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,11) -124.3946 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,15) -4.0159 calculate D2E/DX2 analytically ! ! D45 D(4,3,14,16) 110.1648 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,3) 0.0001 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) 23.2925 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 20.534 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) 49.4384 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -79.8844 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 125.6008 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,3) -23.292 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,8) 0.0003 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,9) -2.7582 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,10) 26.1462 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,15) -103.1765 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,16) 102.3086 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,3) -49.438 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,8) -26.1457 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,9) -28.9042 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,10) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,15) -129.3225 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,16) 76.1626 calculate D2E/DX2 analytically ! ! D64 D(7,11,14,3) -20.5331 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,8) 2.7592 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,9) 0.0007 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,10) 28.9051 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,15) -100.4176 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,16) 105.0675 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,3) -125.6005 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.3081 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -105.0666 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -76.1622 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.515 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,3) 79.8846 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.177 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 100.4184 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 129.3229 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5148 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255571 -0.697901 -0.286706 2 1 0 -1.843891 -1.221468 -1.057299 3 6 0 -1.254640 0.699576 -0.286731 4 1 0 -1.842265 1.223898 -1.057341 5 6 0 -0.384714 -1.413985 0.512276 6 1 0 -0.090181 -1.047238 1.507481 7 1 0 -0.273949 -2.498010 0.370248 8 6 0 -0.382827 1.414527 0.512222 9 1 0 -0.270618 2.498398 0.370153 10 1 0 -0.088780 1.047425 1.507439 11 6 0 1.455527 -0.692426 -0.252021 12 1 0 1.999918 -1.242731 0.529825 13 1 0 1.299923 -1.242312 -1.191496 14 6 0 1.456447 0.690487 -0.252053 15 1 0 1.301574 1.240536 -1.191554 16 1 0 2.001573 1.240103 0.529765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397478 2.152069 0.000000 4 H 2.152069 2.445366 1.101842 0.000000 5 C 1.381861 2.151703 2.421223 3.398025 0.000000 6 H 2.167781 3.111904 2.761615 3.847878 1.100766 7 H 2.153035 2.476321 3.408508 4.283716 1.098886 8 C 2.421223 3.398025 1.381861 2.151703 2.828513 9 H 3.408508 4.283715 2.153035 2.476321 3.916626 10 H 2.761616 3.847878 2.167781 3.111904 2.671416 11 C 2.711325 3.437225 3.046946 3.898239 2.119265 12 H 3.400260 4.158639 3.877044 4.833810 2.390838 13 H 2.765064 3.146746 3.333965 3.996691 2.402148 14 C 3.046944 3.898234 2.711325 3.437225 2.898772 15 H 3.333959 3.996679 2.765063 3.146747 3.576742 16 H 3.877045 4.833808 3.400259 4.158637 3.569153 6 7 8 9 10 6 H 0.000000 7 H 1.852514 0.000000 8 C 2.671417 3.916626 0.000000 9 H 3.727949 4.996409 1.098886 0.000000 10 H 2.094663 3.727948 1.100766 1.852514 0.000000 11 C 2.368745 2.576516 2.898770 3.680766 2.916790 12 H 2.315717 2.602241 3.569146 4.379141 3.250108 13 H 3.042190 2.548115 3.576744 4.347213 3.802058 14 C 2.916798 3.680767 2.119264 2.576517 2.368743 15 H 3.802062 4.347208 2.402152 2.548124 3.042193 16 H 3.250122 4.379148 2.390836 2.602236 2.315717 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.858208 0.000000 14 C 1.382914 2.155000 2.154708 0.000000 15 H 2.154708 3.101200 2.482849 1.099636 0.000000 16 H 2.155000 2.482835 3.101200 1.100218 1.858208 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 -1.255076 -0.698743 -0.286687 2 1 0 -1.843047 -1.222701 -1.057280 3 6 0 -1.255076 0.698734 -0.286713 4 1 0 -1.843050 1.222665 -1.057322 5 6 0 -0.383743 -1.414247 0.512295 6 1 0 -0.089454 -1.047303 1.507499 7 1 0 -0.272256 -2.498197 0.370266 8 6 0 -0.383739 1.414266 0.512240 9 1 0 -0.272252 2.498212 0.370172 10 1 0 -0.089448 1.047359 1.507458 11 6 0 1.456017 -0.691463 -0.252002 12 1 0 2.000775 -1.241405 0.529843 13 1 0 1.300780 -1.241452 -1.191477 14 6 0 1.456017 0.691451 -0.252034 15 1 0 1.300778 1.241396 -1.191535 16 1 0 2.000776 1.241430 0.529784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764113 3.8583148 2.4541245 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1994630015 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: F:\3rdyearlab-mod3\Diels-Alder\MJWTS_Optdone_Freq_AM1.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=879586. SCF Done: E(RAM1) = 0.111654644892 A.U. after 2 cycles Convg = 0.6022D-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=803058. 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 -- -1.36475 -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 -- 0.02315 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 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878540 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169139 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890071 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891996 0.000000 0.000000 0.000000 14 C 0.000000 4.212138 0.000000 0.000000 15 H 0.000000 0.000000 0.891996 0.000000 16 H 0.000000 0.000000 0.000000 0.895379 Mulliken atomic charges: 1 1 C -0.165122 2 H 0.121460 3 C -0.165122 4 H 0.121460 5 C -0.169139 6 H 0.109929 7 H 0.102384 8 C -0.169138 9 H 0.102384 10 H 0.109929 11 C -0.212139 12 H 0.104621 13 H 0.108004 14 C -0.212138 15 H 0.108004 16 H 0.104621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 3 C -0.043662 5 C 0.043175 8 C 0.043175 11 C 0.000487 14 C 0.000487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168940 2 H 0.101528 3 C -0.168940 4 H 0.101528 5 C -0.032819 6 H 0.044898 7 H 0.067333 8 C -0.032819 9 H 0.067333 10 H 0.044898 11 C -0.129076 12 H 0.064624 13 H 0.052433 14 C -0.129076 15 H 0.052432 16 H 0.064624 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067412 2 H 0.000000 3 C -0.067412 4 H 0.000000 5 C 0.079412 6 H 0.000000 7 H 0.000000 8 C 0.079412 9 H 0.000000 10 H 0.000000 11 C -0.012019 12 H 0.000000 13 H 0.000000 14 C -0.012019 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= 1.421994630015D+02 E-N=-2.403666077476D+02 KE=-2.140086984998D+01 Exact polarizability: 66.762 0.000 74.362 8.394 -0.001 41.027 Approx polarizability: 55.347 0.000 63.271 7.302 -0.001 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 --- -956.2248 -1.6418 -0.0750 -0.0032 0.0192 1.9509 Low frequencies --- 2.2008 147.2434 246.6339 ****** 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 -- -956.2248 147.2434 246.6339 Red. masses -- 6.2257 1.9527 4.8563 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6239 0.2692 0.3400 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 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.3890 389.6291 422.1005 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4650 0.0431 2.4979 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 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 7 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 11 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 12 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 13 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 15 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 16 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 7 8 9 A A A Frequencies -- 506.0022 629.6321 685.4390 Red. masses -- 3.5555 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8480 0.5525 1.2970 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 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 3 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 4 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 6 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 7 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 8 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 11 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 13 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 14 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 15 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 16 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 10 11 12 A A A Frequencies -- 729.4810 816.7564 876.3326 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2717 0.3663 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 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 15 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1882 923.2271 938.4606 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2562 29.2455 0.9496 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 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 3 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.02 7 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3555 992.5144 1046.3877 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6404 2.4788 1.3733 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 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 7 1 0.15 0.02 -0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 8 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 -0.15 0.02 0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 -0.32 -0.07 0.17 13 1 -0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 14 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 15 1 0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 16 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5062 1100.6192 1101.1082 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8614 0.9715 IR Inten -- 0.1024 35.2567 0.0445 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 1 -0.01 -0.21 0.02 -0.01 -0.05 0.01 0.00 -0.14 0.04 3 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 4 1 0.01 -0.21 -0.02 -0.01 0.05 0.01 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.06 -0.02 0.04 0.05 0.06 -0.02 6 1 0.37 -0.22 0.02 0.34 0.05 -0.10 -0.24 -0.19 0.15 7 1 -0.21 0.11 -0.36 0.27 0.04 -0.12 -0.38 0.00 -0.01 8 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 9 1 0.21 0.11 0.36 0.26 -0.04 -0.12 0.38 0.00 0.01 10 1 -0.37 -0.22 -0.02 0.34 -0.05 -0.10 0.24 -0.19 -0.15 11 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.02 12 1 0.12 0.04 -0.06 0.31 0.09 -0.15 -0.28 -0.10 0.13 13 1 0.20 0.01 -0.04 0.35 0.11 -0.11 -0.30 -0.04 0.07 14 6 0.04 -0.01 -0.01 -0.04 0.00 0.02 -0.08 0.01 0.02 15 1 -0.20 0.01 0.04 0.35 -0.11 -0.11 0.30 -0.04 -0.07 16 1 -0.12 0.04 0.06 0.31 -0.09 -0.15 0.28 -0.10 -0.13 22 23 24 A A A Frequencies -- 1170.6390 1208.3176 1268.0146 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 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 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 7 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.13 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 13 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 16 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.6936 1370.8623 1393.0716 Red. masses -- 1.1965 1.2488 1.1026 Frc consts -- 1.2918 1.3828 1.2607 IR Inten -- 0.0219 0.4080 0.7288 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 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 3 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 7 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 11 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.08 0.39 0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 13 1 -0.07 0.39 -0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 0.07 0.16 0.09 16 1 0.08 -0.39 0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6021 1484.0961 1540.6067 Red. masses -- 1.1157 1.8383 3.7963 Frc consts -- 1.2803 2.3855 5.3087 IR Inten -- 0.2955 0.9728 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 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 6 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 7 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 9 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 10 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 12 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 13 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 14 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 15 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 16 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7210 1720.4372 3144.6600 Red. masses -- 6.6524 8.8676 1.0978 Frc consts -- 11.1907 15.4645 6.3963 IR Inten -- 3.8895 0.0622 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 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 7 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1882 3150.6582 3174.1993 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0277 0.7795 7.6453 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 1 -0.14 -0.13 -0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 0.13 -0.18 0.19 -0.17 0.24 0.03 -0.03 0.05 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 0.16 0.18 0.52 0.14 0.16 0.45 0.00 0.00 -0.01 7 1 -0.04 0.30 0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 6 -0.01 0.04 -0.04 0.01 -0.03 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 12 1 -0.02 0.03 -0.04 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.02 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.02 -0.03 -0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5968 3183.4627 3187.2222 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3780 42.2179 18.2772 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 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 7 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8979 3197.8601 3198.5543 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.1586 4.4133 40.7379 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 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 0.06 0.09 0.21 7 1 -0.05 0.46 0.07 -0.06 0.61 0.09 0.04 -0.37 -0.05 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 -0.04 -0.37 0.05 10 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.21 11 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 12 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37925 467.75375 735.39106 X 0.99964 0.00000 0.02689 Y 0.00000 1.00000 0.00002 Z -0.02689 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85831 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.5 (Joules/Mol) 88.86842 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.85 354.85 391.91 560.59 607.31 (Kelvin) 728.02 905.90 986.19 1049.56 1175.13 1260.85 1318.19 1328.32 1350.23 1416.27 1428.01 1505.52 1566.12 1583.54 1584.25 1684.29 1738.50 1824.39 1947.66 1972.36 2004.32 2007.96 2135.28 2216.59 2431.13 2475.32 4524.46 4530.97 4533.09 4566.96 4567.53 4580.29 4585.70 4598.18 4601.00 4602.00 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= 0.253275 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 0.207876D-51 -51.682196 -119.002653 Total V=0 0.287564D+14 13.458734 30.989880 Vib (Bot) 0.527527D-64 -64.277756 -148.005002 Vib (Bot) 1 0.137819D+01 0.139308 0.320769 Vib (Bot) 2 0.792597D+00 -0.100948 -0.232441 Vib (Bot) 3 0.708639D+00 -0.149575 -0.344410 Vib (Bot) 4 0.460897D+00 -0.336396 -0.774581 Vib (Bot) 5 0.415321D+00 -0.381616 -0.878704 Vib (Bot) 6 0.323073D+00 -0.490700 -1.129877 Vib (V=0) 0.729750D+01 0.863174 1.987532 Vib (V=0) 1 0.196608D+01 0.293602 0.676043 Vib (V=0) 2 0.143713D+01 0.157496 0.362647 Vib (V=0) 3 0.136728D+01 0.135856 0.312821 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039531 0.091024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129763 11.811715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000086 0.000000053 0.000000021 2 1 0.000000010 -0.000000009 -0.000000008 3 6 -0.000000033 -0.000000063 0.000000032 4 1 0.000000091 -0.000000003 -0.000000078 5 6 0.000000017 -0.000000063 0.000000035 6 1 -0.000000015 -0.000000062 0.000000024 7 1 0.000000059 0.000000039 -0.000000059 8 6 -0.000000014 0.000000060 0.000000070 9 1 0.000000078 -0.000000062 -0.000000041 10 1 -0.000000079 0.000000119 -0.000000049 11 6 -0.000000011 -0.000000050 0.000000009 12 1 0.000000048 0.000000022 -0.000000069 13 1 -0.000000029 -0.000000038 0.000000056 14 6 0.000000006 -0.000000016 0.000000001 15 1 -0.000000110 0.000000106 0.000000102 16 1 0.000000067 -0.000000033 -0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000119 RMS 0.000000056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000073 RMS 0.000000025 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04358 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 Eigenvectors required to have negative eigenvalues: R17 R10 R20 R14 D14 1 0.33970 0.33970 0.20145 0.20144 -0.17517 D29 R11 R19 R18 R12 1 0.17517 0.16106 0.16106 0.15427 0.15427 Angle between quadratic step and forces= 65.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000251 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R3 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R4 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61134 0.00000 0.00000 0.00000 0.00000 2.61134 R7 5.12366 0.00000 0.00000 0.00000 0.00000 5.12366 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R11 4.51803 0.00000 0.00000 0.00000 0.00000 4.51803 R12 4.53940 0.00000 0.00000 0.00000 0.00000 4.53940 R13 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R14 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R15 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R16 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R17 4.00483 0.00000 0.00000 0.00000 0.00000 4.00483 R18 4.53941 0.00000 0.00000 -0.00001 -0.00001 4.53940 R19 4.51802 0.00000 0.00000 0.00001 0.00001 4.51803 R20 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R21 4.47628 0.00000 0.00000 0.00000 0.00000 4.47628 R22 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R23 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R24 2.61333 0.00000 0.00000 0.00000 0.00000 2.61333 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R26 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A4 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A5 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A6 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A7 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A8 1.56811 0.00000 0.00000 0.00000 0.00000 1.56811 A9 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A10 2.14576 0.00000 0.00000 0.00000 0.00000 2.14576 A11 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A12 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A13 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A14 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A15 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A16 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A17 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A18 1.54187 0.00000 0.00000 0.00000 0.00000 1.54186 A19 1.47880 0.00000 0.00000 0.00000 0.00000 1.47880 A20 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A21 2.09438 0.00000 0.00000 0.00000 0.00000 2.09438 A22 2.11615 0.00000 0.00000 0.00000 0.00000 2.11615 A23 1.56563 0.00000 0.00000 0.00000 0.00000 1.56563 A24 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A25 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 A26 1.47881 0.00000 0.00000 0.00000 0.00000 1.47880 A27 1.54186 0.00000 0.00000 0.00000 0.00000 1.54186 A28 2.01506 0.00000 0.00000 0.00000 0.00000 2.01506 A29 1.26885 0.00000 0.00000 0.00000 0.00000 1.26885 A30 0.79624 0.00000 0.00000 0.00000 0.00000 0.79624 A31 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A32 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A33 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A34 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A35 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A36 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A37 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A38 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A39 2.05711 0.00000 0.00000 0.00000 0.00000 2.05711 A40 1.72161 0.00000 0.00000 0.00000 0.00000 1.72161 A41 1.37962 0.00000 0.00000 0.00000 0.00000 1.37962 A42 1.32938 0.00000 0.00000 0.00000 0.00000 1.32938 A43 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A44 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A45 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A46 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A47 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A48 0.87201 0.00000 0.00000 0.00000 0.00000 0.87201 A49 1.57348 0.00000 0.00000 0.00000 0.00000 1.57348 A50 1.41676 0.00000 0.00000 0.00000 0.00000 1.41675 A51 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A52 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A53 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A54 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A55 1.32938 0.00000 0.00000 -0.00001 -0.00001 1.32938 A56 1.37962 0.00000 0.00000 0.00000 0.00000 1.37962 A57 1.72160 0.00000 0.00000 0.00000 0.00000 1.72161 A58 2.05712 0.00000 0.00000 -0.00001 -0.00001 2.05711 A59 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A60 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A61 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A62 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96466 0.00000 0.00000 0.00000 0.00000 -2.96467 D3 -2.23536 0.00000 0.00000 0.00000 0.00000 -2.23536 D4 2.96467 0.00000 0.00000 -0.00001 -0.00001 2.96467 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.72931 0.00000 0.00000 0.00000 0.00000 0.72931 D7 2.23536 0.00000 0.00000 -0.00001 -0.00001 2.23536 D8 -0.72930 0.00000 0.00000 0.00000 0.00000 -0.72931 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.71651 0.00000 0.00000 0.00000 0.00000 -2.71651 D11 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D12 1.97895 0.00000 0.00000 0.00000 0.00000 1.97895 D13 1.47275 0.00000 0.00000 0.00000 0.00000 1.47275 D14 0.60419 0.00000 0.00000 0.00000 0.00000 0.60419 D15 -2.95126 0.00000 0.00000 0.00000 0.00000 -2.95126 D16 -0.98353 0.00000 0.00000 0.00000 0.00000 -0.98353 D17 -1.48973 0.00000 0.00000 0.00000 0.00000 -1.48973 D18 -2.34609 0.00000 0.00000 0.00000 0.00000 -2.34609 D19 -1.31386 0.00000 0.00000 0.00000 0.00000 -1.31386 D20 -1.92275 0.00000 0.00000 0.00000 0.00000 -1.92275 D21 0.07008 0.00000 0.00000 0.00000 0.00000 0.07008 D22 2.17108 0.00000 0.00000 0.00000 0.00000 2.17109 D23 1.76601 0.00000 0.00000 0.00000 0.00000 1.76601 D24 2.79823 0.00000 0.00000 0.00000 0.00000 2.79824 D25 2.18935 0.00000 0.00000 0.00001 0.00001 2.18935 D26 -2.10101 0.00000 0.00000 0.00000 0.00000 -2.10101 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.95126 0.00000 0.00000 0.00000 0.00000 2.95126 D29 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D30 1.48973 0.00000 0.00000 0.00000 0.00000 1.48973 D31 0.98354 0.00000 0.00000 0.00000 0.00000 0.98353 D32 -0.01123 0.00000 0.00000 0.00000 0.00000 -0.01123 D33 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D34 -1.47276 0.00000 0.00000 0.00001 0.00001 -1.47275 D35 -1.97895 0.00000 0.00000 0.00000 0.00000 -1.97895 D36 -2.79824 0.00000 0.00000 0.00000 0.00000 -2.79824 D37 -1.76601 0.00000 0.00000 0.00000 0.00000 -1.76601 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10100 0.00000 0.00000 0.00001 0.00001 2.10101 D40 -2.18936 0.00000 0.00000 0.00001 0.00001 -2.18935 D41 1.31386 0.00000 0.00000 0.00000 0.00000 1.31386 D42 2.34609 0.00000 0.00000 0.00000 0.00000 2.34609 D43 -2.17109 0.00000 0.00000 0.00001 0.00001 -2.17109 D44 -0.07009 0.00000 0.00000 0.00001 0.00001 -0.07008 D45 1.92274 0.00000 0.00000 0.00001 0.00001 1.92275 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 0.40653 0.00000 0.00000 0.00000 0.00000 0.40653 D48 0.35839 0.00000 0.00000 -0.00001 -0.00001 0.35838 D49 0.86286 0.00000 0.00000 0.00000 0.00000 0.86286 D50 -1.39425 0.00000 0.00000 0.00000 0.00000 -1.39424 D51 2.19215 0.00000 0.00000 0.00000 0.00000 2.19215 D52 -0.40652 0.00000 0.00000 0.00000 0.00000 -0.40653 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -0.04814 0.00000 0.00000 -0.00001 -0.00001 -0.04815 D55 0.45634 0.00000 0.00000 -0.00001 -0.00001 0.45633 D56 -1.80077 0.00000 0.00000 0.00000 0.00000 -1.80077 D57 1.78562 0.00000 0.00000 0.00000 0.00000 1.78562 D58 -0.86286 0.00000 0.00000 0.00000 0.00000 -0.86286 D59 -0.45633 0.00000 0.00000 0.00000 0.00000 -0.45633 D60 -0.50447 0.00000 0.00000 -0.00001 -0.00001 -0.50448 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -2.25710 0.00000 0.00000 0.00000 0.00000 -2.25710 D63 1.32929 0.00000 0.00000 0.00000 0.00000 1.32929 D64 -0.35837 0.00000 0.00000 -0.00001 -0.00001 -0.35838 D65 0.04816 0.00000 0.00000 -0.00001 -0.00001 0.04815 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 0.50449 0.00000 0.00000 -0.00001 -0.00001 0.50448 D68 -1.75262 0.00000 0.00000 0.00000 0.00000 -1.75262 D69 1.83377 0.00000 0.00000 0.00000 0.00000 1.83377 D70 -2.19214 0.00000 0.00000 -0.00001 -0.00001 -2.19215 D71 -1.78561 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D72 -1.83376 0.00000 0.00000 -0.00001 -0.00001 -1.83377 D73 -1.32928 0.00000 0.00000 -0.00001 -0.00001 -1.32929 D74 2.69680 0.00000 0.00000 0.00000 0.00000 2.69679 D75 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D76 1.39425 0.00000 0.00000 0.00000 0.00000 1.39424 D77 1.80078 0.00000 0.00000 -0.00001 -0.00001 1.80077 D78 1.75263 0.00000 0.00000 -0.00001 -0.00001 1.75262 D79 2.25711 0.00000 0.00000 -0.00001 -0.00001 2.25710 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.69679 0.00000 0.00000 0.00000 0.00000 -2.69679 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-3.202678D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7113 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,14) 2.7113 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1008 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1193 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3908 -DE/DX = 0.0 ! ! R12 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3687 -DE/DX = 0.0 ! ! R14 R(7,11) 2.5765 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4022 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3908 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5765 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3687 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.393 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6452 -DE/DX = 0.0 ! ! A3 A(2,1,11) 122.9429 -DE/DX = 0.0 ! ! A4 A(3,1,5) 121.1843 -DE/DX = 0.0 ! ! A5 A(3,1,11) 89.8461 -DE/DX = 0.0 ! ! A6 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A7 A(1,3,8) 121.1843 -DE/DX = 0.0 ! ! A8 A(1,3,14) 89.8461 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.6452 -DE/DX = 0.0 ! ! A10 A(4,3,14) 122.943 -DE/DX = 0.0 ! ! A11 A(1,5,6) 121.2463 -DE/DX = 0.0 ! ! A12 A(1,5,7) 119.9992 -DE/DX = 0.0 ! ! A13 A(1,5,12) 126.5622 -DE/DX = 0.0 ! ! A14 A(1,5,13) 89.7042 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.7431 -DE/DX = 0.0 ! ! A16 A(6,5,12) 72.6998 -DE/DX = 0.0 ! ! A17 A(6,5,13) 115.4544 -DE/DX = 0.0 ! ! A18 A(7,5,12) 88.3424 -DE/DX = 0.0 ! ! A19 A(7,5,13) 84.7293 -DE/DX = 0.0 ! ! A20 A(12,5,13) 45.6213 -DE/DX = 0.0 ! ! A21 A(3,8,9) 119.9991 -DE/DX = 0.0 ! ! A22 A(3,8,10) 121.2463 -DE/DX = 0.0 ! ! A23 A(3,8,15) 89.704 -DE/DX = 0.0 ! ! A24 A(3,8,16) 126.5623 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7432 -DE/DX = 0.0 ! ! A26 A(9,8,15) 84.7295 -DE/DX = 0.0 ! ! A27 A(9,8,16) 88.3422 -DE/DX = 0.0 ! ! A28 A(10,8,15) 115.4544 -DE/DX = 0.0 ! ! A29 A(10,8,16) 72.7 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6213 -DE/DX = 0.0 ! ! A31 A(1,11,6) 49.9625 -DE/DX = 0.0 ! ! A32 A(1,11,7) 47.9704 -DE/DX = 0.0 ! ! A33 A(1,11,12) 120.1882 -DE/DX = 0.0 ! ! A34 A(1,11,13) 81.1741 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1538 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.9416 -DE/DX = 0.0 ! ! A37 A(6,11,7) 43.7483 -DE/DX = 0.0 ! ! A38 A(6,11,12) 73.7461 -DE/DX = 0.0 ! ! A39 A(6,11,13) 117.8637 -DE/DX = 0.0 ! ! A40 A(6,11,14) 98.6409 -DE/DX = 0.0 ! ! A41 A(7,11,12) 79.0466 -DE/DX = 0.0 ! ! A42 A(7,11,13) 76.1677 -DE/DX = 0.0 ! ! A43 A(7,11,14) 134.5263 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2787 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9911 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.009 -DE/DX = 0.0 ! ! A47 A(3,14,9) 47.9704 -DE/DX = 0.0 ! ! A48 A(3,14,10) 49.9625 -DE/DX = 0.0 ! ! A49 A(3,14,11) 90.1539 -DE/DX = 0.0 ! ! A50 A(3,14,15) 81.1741 -DE/DX = 0.0 ! ! A51 A(3,14,16) 120.1882 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9415 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7483 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5263 -DE/DX = 0.0 ! ! A55 A(9,14,15) 76.1681 -DE/DX = 0.0 ! ! A56 A(9,14,16) 79.0463 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6405 -DE/DX = 0.0 ! ! A58 A(10,14,15) 117.864 -DE/DX = 0.0 ! ! A59 A(10,14,16) 73.7462 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.009 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9911 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2787 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.8627 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -128.0765 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 169.8632 -DE/DX = 0.0 ! ! D5 D(5,1,3,8) 0.0002 -DE/DX = 0.0 ! ! D6 D(5,1,3,14) 41.7864 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 128.0769 -DE/DX = 0.0 ! ! D8 D(11,1,3,8) -41.7861 -DE/DX = 0.0 ! ! D9 D(11,1,3,14) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -155.6447 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 0.6433 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) 113.3857 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) 84.3825 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 34.6174 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -169.0946 -DE/DX = 0.0 ! ! D16 D(3,1,5,12) -56.3523 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) -85.3554 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) -134.421 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) -75.2787 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) -110.1655 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) 4.0152 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) 124.394 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) 101.1847 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) 160.327 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) 125.4403 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) -120.379 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) -0.0003 -DE/DX = 0.0 ! ! D28 D(1,3,8,9) 169.0946 -DE/DX = 0.0 ! ! D29 D(1,3,8,10) -34.6174 -DE/DX = 0.0 ! ! D30 D(1,3,8,15) 85.3552 -DE/DX = 0.0 ! ! D31 D(1,3,8,16) 56.3525 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) -0.6434 -DE/DX = 0.0 ! ! D33 D(4,3,8,10) 155.6446 -DE/DX = 0.0 ! ! D34 D(4,3,8,15) -84.3828 -DE/DX = 0.0 ! ! D35 D(4,3,8,16) -113.3855 -DE/DX = 0.0 ! ! D36 D(1,3,14,9) -160.3271 -DE/DX = 0.0 ! ! D37 D(1,3,14,10) -101.1848 -DE/DX = 0.0 ! ! D38 D(1,3,14,11) -0.0003 -DE/DX = 0.0 ! ! D39 D(1,3,14,15) 120.3784 -DE/DX = 0.0 ! ! D40 D(1,3,14,16) -125.4409 -DE/DX = 0.0 ! ! D41 D(4,3,14,9) 75.2787 -DE/DX = 0.0 ! ! D42 D(4,3,14,10) 134.421 -DE/DX = 0.0 ! ! D43 D(4,3,14,11) -124.3946 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) -4.0159 -DE/DX = 0.0 ! ! D45 D(4,3,14,16) 110.1648 -DE/DX = 0.0 ! ! D46 D(1,11,14,3) 0.0001 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) 23.2925 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 20.534 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) 49.4384 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -79.8844 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 125.6008 -DE/DX = 0.0 ! ! D52 D(5,11,14,3) -23.292 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) 0.0003 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -2.7582 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 26.1462 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) -103.1765 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) 102.3086 -DE/DX = 0.0 ! ! D58 D(6,11,14,3) -49.438 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) -26.1457 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -28.9042 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) 0.0002 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) -129.3225 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) 76.1626 -DE/DX = 0.0 ! ! D64 D(7,11,14,3) -20.5331 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) 2.7592 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) 0.0007 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) 28.9051 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) -100.4176 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) 105.0675 -DE/DX = 0.0 ! ! D70 D(12,11,14,3) -125.6005 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.3081 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -105.0666 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -76.1622 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.515 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) 0.0002 -DE/DX = 0.0 ! ! D76 D(13,11,14,3) 79.8846 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.177 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 100.4184 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 129.3229 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 0.0001 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 16:01:20 2011.