Entering Link 1 = C:\G09W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_TS _OPT_FREQ1.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.48747 0.73816 0. H -0.49852 -0.33727 -0.0126 C -1.70819 1.3993 0.02058 H -2.6356 0.86105 0.02388 H -1.75844 2.472 0.03322 C 0.74704 1.37426 -0.00604 H 1.66287 0.81682 -0.02276 H 0.81947 2.44569 0.00528 C -0.60387 2.4715 -2.16149 H -0.60382 3.54706 -2.16111 C -1.83143 1.82281 -2.16139 H -2.75327 2.37053 -2.16092 H -1.89275 0.75061 -2.16119 C 0.62408 1.82281 -2.16139 H 1.54568 2.37092 -2.16089 H 0.68545 0.75063 -2.1612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7731 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.7666 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5779 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6615 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.459 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6703 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2261 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.6066 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.2836 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5193 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.4799 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.2898 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.7704 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.205 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.5049 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.2444 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.5816 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.5926 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.2629 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 127.9823 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 112.2007 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 89.3929 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 113.7196 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 89.9813 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 100.6713 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 115.4672 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 104.4094 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 118.6013 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 47.2074 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 48.0717 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.7487 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 62.8129 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 62.9274 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 61.522 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 121.1668 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 124.1766 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 80.9584 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 77.9043 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 67.5997 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 106.9297 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.1111 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 50.7113 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.4364 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.412 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 117.9955 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4653 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 127.6079 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 85.4756 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 82.1842 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 65.8332 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 106.809 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 47.8225 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.4262 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 45.03 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 47.9213 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 47.1016 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 128.6659 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.619 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 62.6193 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 113.6567 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 100.2566 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 62.5184 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 61.05 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 89.9718 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 114.3115 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 113.3139 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 104.2425 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 90.552 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 118.7302 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 47.7595 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.2247 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 128.136 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 44.5254 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 117.4285 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 85.4229 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 66.4521 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 83.2324 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 106.5406 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.433 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 50.9994 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 124.5335 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.8907 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 122.5379 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 81.5447 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 65.658 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 77.563 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 105.6465 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.412 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4653 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -98.8823 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 81.0849 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 124.2324 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) -55.7304 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 25.352 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 104.5527 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) -75.41 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) 5.6724 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 102.7112 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -0.0021 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -77.256 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -125.2302 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 54.7309 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -22.523 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -105.9199 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 74.0412 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) -3.2127 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) 135.6313 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -137.3073 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) 179.3018 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) 93.4608 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) -179.4778 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) 137.1313 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) -178.9413 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -91.8799 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -135.2708 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 79.8483 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 140.6026 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 111.6415 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -151.4183 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -90.664 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) -119.6251 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -176.2944 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -115.54 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) -144.5012 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 157.7248 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) -141.5208 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) -170.482 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -80.8533 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -139.4336 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -112.7704 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 152.1226 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 93.5424 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 120.2055 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 178.2172 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 119.6369 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 146.3001 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -157.11 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 144.3098 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) 170.973 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) -146.2386 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) -171.0095 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 111.4084 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) -121.9034 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -176.4516 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 158.7774 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 81.1953 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -152.1165 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -118.2192 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) -142.9901 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 139.4278 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -93.884 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) 114.9446 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) 61.2127 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 144.4936 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) 170.4978 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -112.4916 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 118.1382 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 178.1574 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -155.8385 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -78.8278 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 151.8019 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 116.8232 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 142.8273 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -140.162 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 90.4678 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -112.6301 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -60.8746 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) 24.3543 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) 126.581 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) -53.3818 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) 5.3573 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 107.5841 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) -72.3787 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) -102.2287 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -0.002 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) -179.9648 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) 77.7385 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 179.9652 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 0.0024 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -23.1509 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -123.8269 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 56.1342 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) -3.0894 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -103.7655 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 76.1956 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 100.68 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 0.004 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 179.9651 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -79.2872 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) -179.9632 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) -0.0021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487465 0.738162 0.000000 2 1 0 -0.498519 -0.337268 -0.012601 3 6 0 -1.708194 1.399301 0.020580 4 1 0 -2.635596 0.861047 0.023880 5 1 0 -1.758444 2.471999 0.033224 6 6 0 0.747038 1.374258 -0.006042 7 1 0 1.662873 0.816820 -0.022765 8 1 0 0.819470 2.445692 0.005276 9 6 0 -0.603868 2.471503 -2.161490 10 1 0 -0.603818 3.547063 -2.161109 11 6 0 -1.831426 1.822805 -2.161389 12 1 0 -2.753273 2.370529 -2.160915 13 1 0 -1.892746 0.750609 -2.161187 14 6 0 0.624078 1.822810 -2.161394 15 1 0 1.545677 2.370921 -2.160892 16 1 0 0.685454 0.750626 -2.161197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388419 2.116622 0.000000 4 H 2.151776 2.450385 1.072289 0.000000 5 H 2.150042 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455504 3.421476 2.735693 7 H 2.151897 2.450232 3.421295 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 2.773096 3.538081 2.670315 3.390772 2.479883 10 H 3.545964 4.440181 3.254581 4.014596 2.702596 11 C 2.766638 3.325635 2.226102 2.519339 2.289783 12 H 3.531014 4.126904 2.606606 2.658141 2.411271 13 H 2.577925 2.782763 2.283631 2.310529 2.792250 14 C 2.661506 3.247072 3.221780 4.040531 3.303666 15 H 3.386595 4.015991 4.036154 4.953382 3.967566 16 H 2.458998 2.683612 3.303102 3.976950 3.708268 6 7 8 9 10 6 C 0.000000 7 H 1.072274 0.000000 8 H 1.073939 1.834486 0.000000 9 C 2.770352 3.528489 2.592573 0.000000 10 H 3.345177 4.143022 2.816379 1.075560 0.000000 11 C 3.390456 4.218512 3.479896 1.388419 2.116622 12 H 4.229446 5.146654 4.178819 2.151776 2.450385 13 H 3.464397 4.149658 3.863028 2.150042 3.079203 14 C 2.204963 2.581637 2.262879 1.388760 2.116785 15 H 2.504903 2.645856 2.285881 2.151897 2.450232 16 H 2.244416 2.352153 2.754055 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455504 3.421476 2.735693 0.000000 15 H 3.421295 4.298950 3.801074 1.072274 0.000000 16 H 2.735736 3.801175 2.578200 1.073939 1.834486 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 -1.171141 0.677667 -0.293032 2 1 0 -1.562084 0.938019 -1.260612 3 6 0 -0.282227 1.559872 0.306345 4 1 0 0.009210 2.472901 -0.174536 5 1 0 0.140525 1.351938 1.271440 6 6 0 -1.588220 -0.519278 0.274439 7 1 0 -2.277360 -1.167072 -0.230753 8 1 0 -1.230733 -0.831097 1.237931 9 6 0 1.177648 -0.675997 0.290789 10 1 0 1.583763 -0.932958 1.253010 11 6 0 1.590724 0.515246 -0.290603 12 1 0 2.291680 1.162637 0.198628 13 1 0 1.218296 0.823399 -1.249615 14 6 0 0.273961 -1.557344 -0.288203 15 1 0 -0.013509 -2.466006 0.203189 16 1 0 -0.164255 -1.352759 -1.247086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5141922 3.8514834 2.3859359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5561367966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.575824254 A.U. after 14 cycles Convg = 0.1608D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.76D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.55D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.54D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.49D-07 7.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.05D-10 6.31D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.90D-12 3.41D-07. Inverted reduced A of dimension 227 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17411 -11.17384 -11.16813 -11.16775 -11.15815 Alpha occ. eigenvalues -- -11.15792 -1.09555 -1.03160 -0.95211 -0.87370 Alpha occ. eigenvalues -- -0.76676 -0.74969 -0.65752 -0.64129 -0.61419 Alpha occ. eigenvalues -- -0.58329 -0.54032 -0.52187 -0.50918 -0.49988 Alpha occ. eigenvalues -- -0.46653 -0.30827 -0.27271 Alpha virt. eigenvalues -- 0.12903 0.18170 0.27176 0.28166 0.28921 Alpha virt. eigenvalues -- 0.29623 0.32706 0.35461 0.36928 0.37305 Alpha virt. eigenvalues -- 0.38704 0.39255 0.41638 0.53028 0.55434 Alpha virt. eigenvalues -- 0.58220 0.59594 0.87300 0.90025 0.92635 Alpha virt. eigenvalues -- 0.93098 0.98398 1.01496 1.02030 1.05854 Alpha virt. eigenvalues -- 1.06204 1.07714 1.11985 1.16970 1.18570 Alpha virt. eigenvalues -- 1.21913 1.28881 1.31108 1.31938 1.34364 Alpha virt. eigenvalues -- 1.36498 1.37226 1.41433 1.42143 1.42942 Alpha virt. eigenvalues -- 1.48755 1.55718 1.63149 1.64222 1.72417 Alpha virt. eigenvalues -- 1.74534 1.83126 2.06298 2.18831 2.26777 Alpha virt. eigenvalues -- 2.65585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309048 0.404341 0.450971 -0.046978 -0.050215 0.440856 2 H 0.404341 0.453685 -0.038202 -0.001287 0.001817 -0.039239 3 C 0.450971 -0.038202 5.358592 0.392463 0.402332 -0.092375 4 H -0.046978 -0.001287 0.392463 0.458215 -0.020459 0.002337 5 H -0.050215 0.001817 0.402332 -0.020459 0.452296 0.001599 6 C 0.440856 -0.039239 -0.092375 0.002337 0.001599 5.355084 7 H -0.046932 -0.001235 0.002310 -0.000044 0.000005 0.391700 8 H -0.049329 0.001802 0.001720 0.000002 0.001324 0.400200 9 C -0.051811 0.000275 -0.048240 0.000936 -0.008297 -0.036327 10 H 0.000251 0.000002 0.000260 -0.000010 0.000441 0.000226 11 C -0.036025 0.000210 0.044691 -0.005288 -0.016868 -0.010557 12 H 0.000833 -0.000006 -0.003448 -0.000224 -0.000607 0.000036 13 H -0.005966 0.000469 -0.015953 -0.001076 0.001208 0.000305 14 C -0.050572 0.000281 -0.017450 0.000131 0.000544 0.047358 15 H 0.001058 -0.000011 0.000135 0.000000 -0.000003 -0.005917 16 H -0.009325 0.000481 0.000572 -0.000004 0.000039 -0.019473 7 8 9 10 11 12 1 C -0.046932 -0.049329 -0.051811 0.000251 -0.036025 0.000833 2 H -0.001235 0.001802 0.000275 0.000002 0.000210 -0.000006 3 C 0.002310 0.001720 -0.048240 0.000260 0.044691 -0.003448 4 H -0.000044 0.000002 0.000936 -0.000010 -0.005288 -0.000224 5 H 0.000005 0.001324 -0.008297 0.000441 -0.016868 -0.000607 6 C 0.391700 0.400200 -0.036327 0.000226 -0.010557 0.000036 7 H 0.456680 -0.020371 0.000896 -0.000007 0.000038 0.000000 8 H -0.020371 0.447598 -0.005794 0.000453 0.000324 0.000000 9 C 0.000896 -0.005794 5.305557 0.404425 0.446689 -0.046884 10 H -0.000007 0.000453 0.404425 0.453617 -0.038897 -0.001259 11 C 0.000038 0.000324 0.446689 -0.038897 5.343380 0.391354 12 H 0.000000 0.000000 -0.046884 -0.001259 0.391354 0.456652 13 H 0.000000 0.000023 -0.049585 0.001804 0.400335 -0.020585 14 C -0.004446 -0.017007 0.444799 -0.038464 -0.092235 0.002314 15 H -0.000230 -0.001256 -0.046845 -0.001276 0.002330 -0.000044 16 H -0.000817 0.001315 -0.050054 0.001814 0.001692 0.000005 13 14 15 16 1 C -0.005966 -0.050572 0.001058 -0.009325 2 H 0.000469 0.000281 -0.000011 0.000481 3 C -0.015953 -0.017450 0.000135 0.000572 4 H -0.001076 0.000131 0.000000 -0.000004 5 H 0.001208 0.000544 -0.000003 0.000039 6 C 0.000305 0.047358 -0.005917 -0.019473 7 H 0.000000 -0.004446 -0.000230 -0.000817 8 H 0.000023 -0.017007 -0.001256 0.001315 9 C -0.049585 0.444799 -0.046845 -0.050054 10 H 0.001804 -0.038464 -0.001276 0.001814 11 C 0.400335 -0.092235 0.002330 0.001692 12 H -0.020585 0.002314 -0.000044 0.000005 13 H 0.448805 0.001661 0.000002 0.001322 14 C 0.001661 5.370004 0.392672 0.403142 15 H 0.000002 0.392672 0.458305 -0.020364 16 H 0.001322 0.403142 -0.020364 0.452966 Mulliken atomic charges: 1 1 C -0.260204 2 H 0.216617 3 C -0.438378 4 H 0.221286 5 H 0.234843 6 C -0.435813 7 H 0.222454 8 H 0.238997 9 C -0.259740 10 H 0.216621 11 C -0.431173 12 H 0.221864 13 H 0.237230 14 C -0.442733 15 H 0.221444 16 H 0.236686 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043587 3 C 0.017750 6 C 0.025638 9 C -0.043119 11 C 0.027922 14 C 0.015397 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.520970 2 H 0.487934 3 C -0.834698 4 H 0.515929 5 H 0.320510 6 C -0.827799 7 H 0.536569 8 H 0.323453 9 C -0.523923 10 H 0.490094 11 C -0.828323 12 H 0.539845 13 H 0.322209 14 C -0.832650 15 H 0.515084 16 H 0.316736 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033036 2 H 0.000000 3 C 0.001741 4 H 0.000000 5 H 0.000000 6 C 0.032224 7 H 0.000000 8 H 0.000000 9 C -0.033829 10 H 0.000000 11 C 0.033731 12 H 0.000000 13 H 0.000000 14 C -0.000830 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 582.1258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0082 Z= 0.0056 Tot= 0.0099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2780 YY= -38.2797 ZZ= -37.6271 XY= 4.8959 XZ= 3.4256 YZ= -2.2848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8831 YY= 1.1152 ZZ= 1.7678 XY= 4.8959 XZ= 3.4256 YZ= -2.2848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3057 YYY= 0.1627 ZZZ= 0.0474 XYY= -0.0286 XXY= -0.0189 XXZ= -0.0286 XZZ= -0.0671 YZZ= 0.0352 YYZ= 0.1128 XYZ= -0.0785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.6315 YYYY= -325.8791 ZZZZ= -89.3860 XXXY= 23.1385 XXXZ= 18.3984 YYYX= 18.4699 YYYZ= -12.4118 ZZZX= 6.9820 ZZZY= -4.7587 XXYY= -121.3058 XXZZ= -78.4494 YYZZ= -71.1247 XXYZ= -2.4783 YYXZ= 5.7287 ZZXY= 2.3200 N-N= 2.295561367966D+02 E-N=-9.972352631154D+02 KE= 2.311400211932D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.766 4.910 74.265 1.391 -1.420 44.954 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 -0.004147675 0.004999559 0.049744335 2 1 0.000077658 -0.000568256 -0.001435087 3 6 0.014194897 0.002356553 -0.029952310 4 1 0.000350150 0.000130663 0.008452759 5 1 -0.001103376 -0.005239031 0.023105941 6 6 -0.021030506 0.007435621 -0.033482449 7 1 -0.000103805 0.000178285 0.004875119 8 1 0.001301027 -0.004671177 0.023946586 9 6 0.000908521 -0.005230304 -0.048147883 10 1 -0.000166835 0.000544274 0.001425277 11 6 0.021974775 -0.004474825 0.033064699 12 1 0.000154354 -0.000134498 -0.004377411 13 1 -0.001198599 0.004535497 -0.022807301 14 6 -0.012302766 -0.004908385 0.030283575 15 1 -0.000258786 -0.000259574 -0.008891963 16 1 0.001350966 0.005305598 -0.025803888 ------------------------------------------------------------------- Cartesian Forces: Max 0.049744335 RMS 0.016374975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010804562 RMS 0.002877559 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 --- -0.02273 0.00221 0.00484 0.00616 0.00784 Eigenvalues --- 0.00821 0.00892 0.00985 0.01123 0.01189 Eigenvalues --- 0.01210 0.01227 0.01247 0.01311 0.01364 Eigenvalues --- 0.01534 0.01661 0.01817 0.01905 0.01977 Eigenvalues --- 0.03022 0.03365 0.03620 0.04343 0.05671 Eigenvalues --- 0.06428 0.06464 0.07769 0.19249 0.23890 Eigenvalues --- 0.24478 0.26554 0.27037 0.28997 0.29529 Eigenvalues --- 0.29622 0.31698 0.31946 0.32398 0.33814 Eigenvalues --- 0.39044 0.39118 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R13 R22 1 -0.29543 0.29108 -0.22172 0.22074 -0.19221 R15 D20 D88 D100 D8 1 0.18988 0.13483 0.13376 0.12867 0.12370 RFO step: Lambda0=4.234415669D-05 Lambda=-2.72424485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.01339927 RMS(Int)= 0.00052050 Iteration 2 RMS(Cart)= 0.00027146 RMS(Int)= 0.00042833 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00058 0.00000 0.00012 0.00012 2.03264 R2 2.62373 -0.01080 0.00000 -0.01297 -0.01305 2.61069 R3 2.62438 -0.00974 0.00000 -0.01554 -0.01540 2.60897 R4 5.24039 0.00324 0.00000 0.04836 0.04825 5.28865 R5 5.22819 -0.00542 0.00000 -0.02839 -0.02858 5.19961 R6 4.87157 0.00259 0.00000 0.05940 0.05956 4.93114 R7 5.02952 -0.00076 0.00000 0.02516 0.02498 5.05450 R8 4.64683 0.00676 0.00000 0.11073 0.11070 4.75753 R9 2.02633 -0.00108 0.00000 -0.00018 -0.00008 2.02626 R10 2.02947 -0.00464 0.00000 -0.00830 -0.00765 2.02182 R11 5.04616 -0.00128 0.00000 0.01572 0.01558 5.06175 R12 4.20672 -0.00089 0.00000 -0.05130 -0.05101 4.15571 R13 4.92577 0.00049 0.00000 -0.02913 -0.02923 4.89654 R14 4.31544 0.00395 0.00000 0.05251 0.05201 4.36744 R15 4.76086 0.00264 0.00000 0.00612 0.00612 4.76698 R16 4.68630 0.00569 0.00000 0.10092 0.10080 4.78710 R17 4.32706 0.00309 0.00000 0.04550 0.04525 4.37231 R18 2.02630 0.00027 0.00000 0.00138 0.00151 2.02782 R19 2.02945 -0.00475 0.00000 -0.00852 -0.00772 2.02173 R20 5.23521 -0.00534 0.00000 -0.02321 -0.02322 5.21199 R21 4.16678 -0.00101 0.00000 -0.03148 -0.03118 4.13559 R22 4.73358 0.00262 0.00000 0.01942 0.01942 4.75300 R23 4.24133 0.00410 0.00000 0.06518 0.06490 4.30623 R24 4.87859 0.00030 0.00000 -0.01253 -0.01258 4.86600 R25 4.89925 0.00297 0.00000 0.05952 0.05964 4.95890 R26 4.27622 0.00437 0.00000 0.06273 0.06229 4.33851 R27 2.03251 0.00054 0.00000 0.00012 0.00012 2.03263 R28 2.62373 -0.01076 0.00000 -0.01312 -0.01295 2.61078 R29 2.62438 -0.00915 0.00000 -0.01477 -0.01496 2.60942 R30 2.02633 0.00006 0.00000 0.00141 0.00157 2.02790 R31 2.02947 -0.00451 0.00000 -0.00811 -0.00719 2.02228 R32 2.02630 -0.00095 0.00000 -0.00020 -0.00008 2.02622 R33 2.02945 -0.00505 0.00000 -0.00877 -0.00814 2.02132 A1 2.05699 0.00126 0.00000 0.00534 0.00520 2.06219 A2 2.05676 0.00163 0.00000 0.00708 0.00685 2.06361 A3 2.23371 -0.00112 0.00000 -0.01048 -0.01058 2.22313 A4 1.95827 0.00015 0.00000 -0.00256 -0.00266 1.95561 A5 1.56020 0.00069 0.00000 -0.00316 -0.00296 1.55724 A6 1.98478 -0.00019 0.00000 -0.00615 -0.00627 1.97852 A7 1.57047 0.00086 0.00000 -0.00229 -0.00214 1.56833 A8 2.16944 -0.00290 0.00000 -0.01245 -0.01316 2.15628 A9 1.75705 -0.00286 0.00000 -0.01639 -0.01647 1.74057 A10 2.01528 -0.00348 0.00000 -0.02860 -0.02863 1.98666 A11 1.82229 -0.00429 0.00000 -0.02788 -0.02810 1.79418 A12 2.06998 -0.00451 0.00000 -0.03885 -0.03904 2.03094 A13 0.82392 -0.00242 0.00000 -0.01113 -0.01142 0.81250 A14 0.83901 -0.00288 0.00000 -0.01640 -0.01646 0.82255 A15 0.93809 -0.00398 0.00000 -0.00798 -0.00819 0.92990 A16 1.09629 -0.00441 0.00000 -0.01831 -0.01841 1.07788 A17 1.09829 -0.00416 0.00000 -0.01875 -0.01889 1.07940 A18 1.07376 -0.00434 0.00000 -0.03093 -0.03069 1.04308 A19 2.11933 -0.00163 0.00000 -0.00435 -0.00531 2.11402 A20 2.11407 0.00325 0.00000 0.00419 0.00232 2.11639 A21 2.11476 0.00083 0.00000 0.01383 0.01379 2.12855 A22 2.04978 -0.00161 0.00000 0.00021 -0.00147 2.04831 A23 2.16729 -0.00015 0.00000 0.02394 0.02378 2.19107 A24 1.41299 0.00217 0.00000 0.02315 0.02333 1.43632 A25 1.35969 0.00181 0.00000 0.03219 0.03225 1.39193 A26 1.17984 0.00170 0.00000 0.04448 0.04478 1.22462 A27 1.86627 0.00116 0.00000 0.04490 0.04474 1.91101 A28 0.83970 -0.00253 0.00000 -0.00283 -0.00303 0.83667 A29 0.88508 -0.00220 0.00000 -0.00785 -0.00823 0.87685 A30 0.75811 -0.00172 0.00000 -0.00106 -0.00134 0.75676 A31 2.11904 -0.00193 0.00000 -0.00599 -0.00672 2.11232 A32 2.11399 0.00420 0.00000 0.00978 0.00756 2.12155 A33 2.05941 0.00206 0.00000 0.02552 0.02550 2.08491 A34 2.05016 -0.00227 0.00000 -0.00374 -0.00488 2.04528 A35 2.22718 -0.00079 0.00000 0.00804 0.00776 2.23494 A36 1.49183 0.00090 0.00000 0.00623 0.00628 1.49812 A37 1.43438 0.00058 0.00000 0.01165 0.01179 1.44617 A38 1.14901 0.00252 0.00000 0.04811 0.04814 1.19714 A39 1.86417 0.00170 0.00000 0.04286 0.04257 1.90674 A40 0.83466 -0.00197 0.00000 -0.00265 -0.00288 0.83178 A41 0.86265 -0.00165 0.00000 -0.00380 -0.00425 0.85840 A42 0.78592 -0.00217 0.00000 -0.00830 -0.00851 0.77742 A43 0.83638 -0.00297 0.00000 -0.01518 -0.01532 0.82106 A44 0.82208 -0.00228 0.00000 -0.01131 -0.01156 0.81052 A45 2.24564 -0.00119 0.00000 -0.01174 -0.01183 2.23382 A46 0.93583 -0.00406 0.00000 -0.00781 -0.00801 0.92782 A47 1.09291 -0.00416 0.00000 -0.01723 -0.01736 1.07555 A48 1.98368 -0.00005 0.00000 -0.00697 -0.00705 1.97663 A49 1.74981 -0.00309 0.00000 -0.01186 -0.01196 1.73784 A50 1.09115 -0.00435 0.00000 -0.01773 -0.01791 1.07324 A51 1.06552 -0.00421 0.00000 -0.02872 -0.02859 1.03694 A52 1.57030 0.00089 0.00000 -0.00359 -0.00341 1.56690 A53 1.99511 -0.00348 0.00000 -0.02262 -0.02274 1.97237 A54 1.97770 0.00000 0.00000 -0.00362 -0.00372 1.97398 A55 1.81937 -0.00402 0.00000 -0.03084 -0.03110 1.78828 A56 1.58043 0.00061 0.00000 -0.00353 -0.00338 1.57705 A57 2.07223 -0.00427 0.00000 -0.04153 -0.04173 2.03050 A58 2.05699 0.00163 0.00000 0.00664 0.00636 2.06335 A59 2.05676 0.00123 0.00000 0.00566 0.00560 2.06236 A60 2.16944 -0.00287 0.00000 -0.01233 -0.01304 2.15639 A61 0.83356 -0.00234 0.00000 -0.00098 -0.00122 0.83234 A62 0.85913 -0.00177 0.00000 -0.00175 -0.00221 0.85692 A63 2.23640 -0.00106 0.00000 0.00952 0.00923 2.24563 A64 0.77711 -0.00209 0.00000 -0.00534 -0.00559 0.77152 A65 2.04951 0.00195 0.00000 0.02936 0.02938 2.07889 A66 1.49091 0.00104 0.00000 0.00658 0.00663 1.49754 A67 1.15981 0.00223 0.00000 0.05151 0.05152 1.21133 A68 1.45268 0.00050 0.00000 0.01157 0.01168 1.46436 A69 1.85948 0.00159 0.00000 0.04868 0.04839 1.90788 A70 2.11933 -0.00198 0.00000 -0.00588 -0.00680 2.11253 A71 2.11407 0.00421 0.00000 0.00843 0.00591 2.11998 A72 2.04978 -0.00223 0.00000 -0.00250 -0.00390 2.04588 A73 0.84532 -0.00233 0.00000 -0.00574 -0.00588 0.83944 A74 0.89011 -0.00214 0.00000 -0.01016 -0.01045 0.87966 A75 2.17352 0.00004 0.00000 0.01978 0.01963 2.19315 A76 0.76604 -0.00176 0.00000 -0.00415 -0.00435 0.76169 A77 2.13869 0.00059 0.00000 0.00750 0.00749 2.14618 A78 1.42322 0.00214 0.00000 0.02130 0.02146 1.44468 A79 1.14595 0.00226 0.00000 0.04551 0.04582 1.19176 A80 1.35373 0.00191 0.00000 0.03026 0.03028 1.38401 A81 1.84388 0.00159 0.00000 0.04374 0.04365 1.88753 A82 2.11904 -0.00157 0.00000 -0.00389 -0.00462 2.11442 A83 2.11399 0.00288 0.00000 0.00371 0.00222 2.11621 A84 2.05016 -0.00130 0.00000 0.00023 -0.00139 2.04877 D1 -0.00003 0.00312 0.00000 0.05311 0.05302 0.05299 D2 -3.14098 -0.00356 0.00000 -0.05151 -0.05165 3.09056 D3 -1.72582 0.00072 0.00000 0.01463 0.01473 -1.71109 D4 3.14099 -0.00026 0.00000 0.00208 0.00217 -3.14003 D5 0.00004 -0.00695 0.00000 -0.10254 -0.10250 -0.10246 D6 1.41520 -0.00267 0.00000 -0.03640 -0.03612 1.37908 D7 2.16826 0.00143 0.00000 0.03582 0.03553 2.20380 D8 -0.97268 -0.00525 0.00000 -0.06880 -0.06914 -1.04182 D9 0.44248 -0.00097 0.00000 -0.00265 -0.00276 0.43971 D10 1.82479 0.00270 0.00000 0.03435 0.03445 1.85924 D11 -1.31615 -0.00398 0.00000 -0.07027 -0.07023 -1.38638 D12 0.09900 0.00030 0.00000 -0.00413 -0.00385 0.09516 D13 0.00007 -0.00337 0.00000 -0.04763 -0.04759 -0.04752 D14 3.14098 0.00393 0.00000 0.05202 0.05230 -3.08990 D15 1.79265 -0.00193 0.00000 -0.02424 -0.02455 1.76810 D16 -3.14095 0.00001 0.00000 0.00339 0.00330 -3.13765 D17 -0.00004 0.00732 0.00000 0.10305 0.10319 0.10315 D18 -1.34837 0.00145 0.00000 0.02679 0.02634 -1.32203 D19 -2.18568 -0.00115 0.00000 -0.02603 -0.02576 -2.21144 D20 0.95523 0.00616 0.00000 0.07363 0.07413 1.02937 D21 -0.39310 0.00029 0.00000 -0.00264 -0.00271 -0.39581 D22 -1.84865 -0.00230 0.00000 -0.02110 -0.02130 -1.86996 D23 1.29226 0.00501 0.00000 0.07856 0.07858 1.37085 D24 -0.05607 -0.00086 0.00000 0.00230 0.00174 -0.05433 D25 2.36721 0.00143 0.00000 0.01489 0.01464 2.38185 D26 -2.39646 -0.00078 0.00000 -0.00828 -0.00818 -2.40464 D27 3.12941 -0.00006 0.00000 -0.00082 -0.00081 3.12859 D28 1.63120 0.00241 0.00000 0.02387 0.02348 1.65468 D29 -3.13248 0.00021 0.00000 0.00070 0.00067 -3.13181 D30 2.39339 0.00093 0.00000 0.00816 0.00803 2.40142 D31 -3.12312 0.00005 0.00000 -0.00182 -0.00174 -3.12485 D32 -1.60361 -0.00215 0.00000 -0.02499 -0.02455 -1.62816 D33 -2.36092 -0.00143 0.00000 -0.01753 -0.01719 -2.37811 D34 1.39361 0.00075 0.00000 0.00852 0.00854 1.40216 D35 2.45398 -0.00013 0.00000 0.00232 0.00234 2.45632 D36 1.94851 0.00040 0.00000 -0.00148 -0.00131 1.94720 D37 -2.64275 -0.00021 0.00000 -0.00454 -0.00452 -2.64727 D38 -1.58238 -0.00109 0.00000 -0.01074 -0.01073 -1.59311 D39 -2.08785 -0.00056 0.00000 -0.01454 -0.01438 -2.10223 D40 -3.07692 -0.00054 0.00000 0.00051 0.00041 -3.07651 D41 -2.01655 -0.00142 0.00000 -0.00569 -0.00579 -2.02235 D42 -2.52202 -0.00089 0.00000 -0.00948 -0.00945 -2.53147 D43 2.75282 -0.00060 0.00000 -0.00242 -0.00226 2.75055 D44 -2.47000 -0.00148 0.00000 -0.00862 -0.00847 -2.47847 D45 -2.97547 -0.00095 0.00000 -0.01242 -0.01212 -2.98759 D46 -1.41116 -0.00051 0.00000 -0.00388 -0.00384 -1.41499 D47 -2.43358 -0.00017 0.00000 -0.00596 -0.00588 -2.43946 D48 -1.96821 -0.00054 0.00000 0.00213 0.00188 -1.96634 D49 2.65504 0.00002 0.00000 0.00439 0.00443 2.65947 D50 1.63262 0.00036 0.00000 0.00231 0.00239 1.63501 D51 2.09798 -0.00001 0.00000 0.01040 0.01015 2.10813 D52 3.11048 0.00038 0.00000 -0.00224 -0.00216 3.10831 D53 2.08806 0.00072 0.00000 -0.00432 -0.00421 2.08385 D54 2.55342 0.00036 0.00000 0.00377 0.00355 2.55697 D55 -2.74209 0.00089 0.00000 0.00704 0.00681 -2.73528 D56 2.51868 0.00123 0.00000 0.00496 0.00477 2.52345 D57 2.98404 0.00087 0.00000 0.01305 0.01252 2.99657 D58 -2.55234 -0.00066 0.00000 -0.00476 -0.00454 -2.55689 D59 -2.98468 -0.00106 0.00000 -0.01226 -0.01178 -2.99646 D60 1.94444 0.00048 0.00000 -0.00249 -0.00223 1.94222 D61 -2.12762 -0.00014 0.00000 -0.00748 -0.00723 -2.13485 D62 -3.07966 -0.00070 0.00000 0.00025 0.00015 -3.07951 D63 2.77119 -0.00110 0.00000 -0.00725 -0.00708 2.76411 D64 1.41713 0.00044 0.00000 0.00253 0.00247 1.41960 D65 -2.65493 -0.00018 0.00000 -0.00247 -0.00254 -2.65747 D66 -2.06331 -0.00087 0.00000 0.00422 0.00403 -2.05929 D67 -2.49565 -0.00128 0.00000 -0.00328 -0.00321 -2.49886 D68 2.43347 0.00027 0.00000 0.00649 0.00634 2.43982 D69 -1.63859 -0.00036 0.00000 0.00149 0.00134 -1.63725 D70 2.00616 -0.00062 0.00000 0.01065 0.01038 2.01654 D71 1.06836 -0.00098 0.00000 -0.03418 -0.03402 1.03434 D72 2.52189 0.00059 0.00000 0.00775 0.00772 2.52961 D73 2.97575 0.00076 0.00000 0.01134 0.01108 2.98683 D74 -1.96335 -0.00057 0.00000 -0.00086 -0.00097 -1.96432 D75 2.06190 0.00042 0.00000 0.01670 0.01646 2.07836 D76 3.10943 0.00013 0.00000 -0.00288 -0.00279 3.10664 D77 -2.71990 0.00029 0.00000 0.00070 0.00057 -2.71932 D78 -1.37581 -0.00104 0.00000 -0.01149 -0.01148 -1.38729 D79 2.64944 -0.00005 0.00000 0.00606 0.00595 2.65539 D80 2.03895 0.00135 0.00000 0.00559 0.00563 2.04458 D81 2.49281 0.00151 0.00000 0.00917 0.00899 2.50180 D82 -2.44629 0.00019 0.00000 -0.00302 -0.00306 -2.44935 D83 1.57896 0.00118 0.00000 0.01454 0.01437 1.59333 D84 -1.96577 -0.00067 0.00000 -0.01374 -0.01417 -1.97993 D85 -1.06246 0.00019 0.00000 0.02633 0.02575 -1.03672 D86 0.42506 -0.00062 0.00000 -0.00002 0.00019 0.42525 D87 2.20926 0.00090 0.00000 0.02660 0.02642 2.23568 D88 -0.93169 -0.00605 0.00000 -0.08182 -0.08221 -1.01390 D89 0.09350 0.00056 0.00000 -0.00387 -0.00324 0.09027 D90 1.87770 0.00209 0.00000 0.02276 0.02300 1.90069 D91 -1.26325 -0.00486 0.00000 -0.08567 -0.08563 -1.34888 D92 -1.78423 0.00163 0.00000 0.02622 0.02655 -1.75768 D93 -0.00003 0.00316 0.00000 0.05284 0.05278 0.05275 D94 -3.14098 -0.00379 0.00000 -0.05558 -0.05585 3.08636 D95 1.35679 -0.00165 0.00000 -0.02442 -0.02395 1.33284 D96 3.14099 -0.00012 0.00000 0.00220 0.00228 -3.13992 D97 0.00004 -0.00707 0.00000 -0.10622 -0.10635 -0.10630 D98 -0.40406 0.00075 0.00000 0.00058 0.00067 -0.40339 D99 -2.16119 -0.00148 0.00000 -0.03181 -0.03155 -2.19273 D100 0.97973 0.00549 0.00000 0.06474 0.06507 1.04479 D101 -0.05392 -0.00053 0.00000 0.00203 0.00179 -0.05214 D102 -1.81105 -0.00276 0.00000 -0.03036 -0.03043 -1.84148 D103 1.32986 0.00421 0.00000 0.06619 0.06618 1.39605 D104 1.75720 -0.00095 0.00000 -0.01399 -0.01411 1.74309 D105 0.00007 -0.00318 0.00000 -0.04638 -0.04632 -0.04625 D106 3.14098 0.00379 0.00000 0.05017 0.05029 -3.09191 D107 -1.38382 0.00234 0.00000 0.03665 0.03637 -1.34746 D108 -3.14095 0.00011 0.00000 0.00426 0.00415 -3.13680 D109 -0.00004 0.00708 0.00000 0.10080 0.10076 0.10072 Item Value Threshold Converged? Maximum Force 0.010805 0.000450 NO RMS Force 0.002878 0.000300 NO Maximum Displacement 0.091077 0.001800 NO RMS Displacement 0.013468 0.001200 NO Predicted change in Energy=-1.397478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493839 0.738296 0.017187 2 1 0 -0.504266 -0.337158 0.001053 3 6 0 -1.705437 1.402076 0.013638 4 1 0 -2.632346 0.863895 0.043967 5 1 0 -1.754123 2.469067 0.075656 6 6 0 0.727902 1.380272 -0.018855 7 1 0 1.645381 0.823747 -0.018165 8 1 0 0.802497 2.445796 0.041855 9 6 0 -0.596950 2.471395 -2.177824 10 1 0 -0.598147 3.547004 -2.172614 11 6 0 -1.812980 1.816558 -2.143378 12 1 0 -2.736386 2.363005 -2.160703 13 1 0 -1.874548 0.749535 -2.197020 14 6 0 0.620939 1.820890 -2.159831 15 1 0 1.542535 2.368405 -2.183596 16 1 0 0.681013 0.754095 -2.209393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 C 1.381516 2.113741 0.000000 4 H 2.142360 2.443991 1.072249 0.000000 5 H 2.141799 3.072882 1.069900 1.829988 0.000000 6 C 1.380609 2.113812 2.433654 3.400273 2.711984 7 H 2.141217 2.443164 3.400508 4.278366 3.777897 8 H 2.143980 3.074756 2.716593 3.781608 2.556949 9 C 2.798631 3.555849 2.678562 3.415149 2.533225 10 H 3.562997 4.452006 3.256764 4.031163 2.748263 11 C 2.751513 3.309049 2.199109 2.522579 2.313729 12 H 3.523053 4.116604 2.591139 2.668094 2.444870 13 H 2.609444 2.808932 2.311151 2.368408 2.852428 14 C 2.674724 3.254639 3.211137 4.044308 3.325426 15 H 3.412846 4.035115 4.038682 4.965402 3.997788 16 H 2.517576 2.735286 3.325191 4.008495 3.753994 6 7 8 9 10 6 C 0.000000 7 H 1.073074 0.000000 8 H 1.069856 1.828961 0.000000 9 C 2.758066 3.522346 2.624135 0.000000 10 H 3.330437 4.134150 2.842241 1.075623 0.000000 11 C 3.340662 4.178811 3.465819 1.381567 2.114502 12 H 4.189817 5.114652 4.169149 2.142248 2.444190 13 H 3.451808 4.140389 3.880262 2.144161 3.075001 14 C 2.188461 2.574977 2.295842 1.380846 2.113245 15 H 2.515181 2.661886 2.346546 2.141970 2.443713 16 H 2.278761 2.395065 2.818640 2.140866 3.072124 11 12 13 14 15 11 C 0.000000 12 H 1.073119 0.000000 13 H 1.070143 1.829582 0.000000 14 C 2.433979 3.400813 2.715998 0.000000 15 H 3.400828 4.278986 3.781187 1.072229 0.000000 16 H 2.711677 3.777510 2.555596 1.069634 1.829995 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 -1.262988 0.522244 -0.291917 2 1 0 -1.679678 0.721229 -1.263382 3 6 0 -0.488287 1.502097 0.298263 4 1 0 -0.344824 2.454251 -0.173477 5 1 0 -0.087823 1.375571 1.282289 6 6 0 -1.482495 -0.719049 0.271192 7 1 0 -2.089260 -1.451989 -0.224915 8 1 0 -1.132824 -0.957913 1.253671 9 6 0 1.268317 -0.520022 0.289899 10 1 0 1.698805 -0.712550 1.256635 11 6 0 1.481558 0.717818 -0.285432 12 1 0 2.100274 1.451760 0.194258 13 1 0 1.120104 0.947752 -1.266089 14 6 0 0.484588 -1.502608 -0.281965 15 1 0 0.341754 -2.449173 0.201036 16 1 0 0.069318 -1.381816 -1.260268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523109 3.8648005 2.4015403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1783484436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.589771792 A.U. after 14 cycles Convg = 0.3541D-08 -V/T = 2.0016 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 -0.002826011 0.001839329 0.041004772 2 1 0.000170671 -0.000262446 -0.001552279 3 6 0.005712194 0.002166823 -0.026908985 4 1 -0.000165860 0.000566173 0.006823126 5 1 -0.001022821 -0.002333483 0.019541176 6 6 -0.011272513 0.004995429 -0.028568073 7 1 -0.000022721 0.000825740 0.003820245 8 1 0.000890402 -0.001989799 0.019991677 9 6 0.001297013 -0.001899960 -0.039889253 10 1 -0.000246622 0.000258367 0.001601359 11 6 0.011904947 -0.003439293 0.029005933 12 1 0.000102255 -0.000852890 -0.003386702 13 1 -0.000940619 0.002075295 -0.019163667 14 6 -0.005098034 -0.003595685 0.026278865 15 1 0.000236757 -0.000630830 -0.007104719 16 1 0.001280963 0.002277231 -0.021493474 ------------------------------------------------------------------- Cartesian Forces: Max 0.041004772 RMS 0.013313292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006061897 RMS 0.001941977 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 --- -0.02272 0.00221 0.00507 0.00616 0.00783 Eigenvalues --- 0.00816 0.00891 0.00985 0.01123 0.01188 Eigenvalues --- 0.01210 0.01226 0.01246 0.01310 0.01365 Eigenvalues --- 0.01534 0.01660 0.01816 0.01904 0.01976 Eigenvalues --- 0.03021 0.03364 0.03618 0.04342 0.05661 Eigenvalues --- 0.06414 0.06451 0.07747 0.19233 0.23877 Eigenvalues --- 0.24461 0.26547 0.27018 0.28984 0.29509 Eigenvalues --- 0.29611 0.31687 0.31941 0.32384 0.33826 Eigenvalues --- 0.39044 0.39118 Eigenvectors required to have negative eigenvalues: R21 R12 R24 R13 R22 1 -0.29547 0.29198 -0.22176 0.22122 -0.19226 R15 D20 D88 D100 D8 1 0.18989 0.13406 0.13352 0.12786 0.12349 RFO step: Lambda0=4.383301688D-06 Lambda=-2.13262857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.01282375 RMS(Int)= 0.00055771 Iteration 2 RMS(Cart)= 0.00028964 RMS(Int)= 0.00045632 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00045632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00028 0.00000 -0.00021 -0.00021 2.03242 R2 2.61069 -0.00483 0.00000 -0.00435 -0.00454 2.60615 R3 2.60897 -0.00433 0.00000 -0.00468 -0.00461 2.60436 R4 5.28865 0.00270 0.00000 0.04146 0.04143 5.33008 R5 5.19961 -0.00293 0.00000 -0.02740 -0.02777 5.17184 R6 4.93114 0.00277 0.00000 0.06087 0.06130 4.99244 R7 5.05450 0.00037 0.00000 0.01777 0.01750 5.07200 R8 4.75753 0.00597 0.00000 0.11023 0.11037 4.86790 R9 2.02626 -0.00041 0.00000 0.00064 0.00080 2.02705 R10 2.02182 -0.00220 0.00000 -0.00256 -0.00184 2.01998 R11 5.06175 0.00000 0.00000 0.01252 0.01232 5.07406 R12 4.15571 -0.00152 0.00000 -0.05502 -0.05501 4.10071 R13 4.89654 -0.00043 0.00000 -0.03461 -0.03487 4.86167 R14 4.36744 0.00303 0.00000 0.05111 0.05091 4.41835 R15 4.76698 0.00145 0.00000 -0.00033 -0.00048 4.76651 R16 4.78710 0.00518 0.00000 0.10014 0.10025 4.88735 R17 4.37231 0.00257 0.00000 0.04591 0.04572 4.41803 R18 2.02782 0.00019 0.00000 0.00110 0.00132 2.02913 R19 2.02173 -0.00225 0.00000 -0.00255 -0.00163 2.02010 R20 5.21199 -0.00288 0.00000 -0.02596 -0.02623 5.18576 R21 4.13559 -0.00140 0.00000 -0.04545 -0.04543 4.09017 R22 4.75300 0.00156 0.00000 0.00635 0.00621 4.75921 R23 4.30623 0.00342 0.00000 0.06183 0.06159 4.36783 R24 4.86600 -0.00035 0.00000 -0.02531 -0.02553 4.84047 R25 4.95890 0.00296 0.00000 0.06089 0.06128 5.02017 R26 4.33851 0.00340 0.00000 0.05840 0.05823 4.39675 R27 2.03263 0.00027 0.00000 -0.00020 -0.00020 2.03243 R28 2.61078 -0.00481 0.00000 -0.00439 -0.00433 2.60645 R29 2.60942 -0.00403 0.00000 -0.00451 -0.00476 2.60466 R30 2.02790 0.00010 0.00000 0.00111 0.00134 2.02924 R31 2.02228 -0.00216 0.00000 -0.00239 -0.00147 2.02081 R32 2.02622 -0.00037 0.00000 0.00061 0.00079 2.02701 R33 2.02132 -0.00238 0.00000 -0.00270 -0.00188 2.01943 A1 2.06219 0.00067 0.00000 0.00395 0.00378 2.06597 A2 2.06361 0.00087 0.00000 0.00440 0.00409 2.06770 A3 2.22313 -0.00076 0.00000 -0.01195 -0.01203 2.21110 A4 1.95561 -0.00003 0.00000 -0.00441 -0.00446 1.95115 A5 1.55724 0.00026 0.00000 -0.00510 -0.00485 1.55240 A6 1.97852 -0.00028 0.00000 -0.00853 -0.00860 1.96992 A7 1.56833 0.00031 0.00000 -0.00573 -0.00547 1.56286 A8 2.15628 -0.00167 0.00000 -0.01066 -0.01140 2.14488 A9 1.74057 -0.00160 0.00000 -0.01319 -0.01331 1.72726 A10 1.98666 -0.00218 0.00000 -0.02592 -0.02611 1.96055 A11 1.79418 -0.00266 0.00000 -0.02606 -0.02629 1.76790 A12 2.03094 -0.00302 0.00000 -0.03800 -0.03829 1.99265 A13 0.81250 -0.00135 0.00000 -0.00995 -0.01031 0.80220 A14 0.82255 -0.00163 0.00000 -0.01358 -0.01380 0.80875 A15 0.92990 -0.00188 0.00000 -0.00338 -0.00361 0.92630 A16 1.07788 -0.00233 0.00000 -0.01427 -0.01450 1.06338 A17 1.07940 -0.00222 0.00000 -0.01491 -0.01517 1.06423 A18 1.04308 -0.00255 0.00000 -0.02783 -0.02777 1.01530 A19 2.11402 -0.00091 0.00000 -0.00389 -0.00479 2.10923 A20 2.11639 0.00133 0.00000 -0.00273 -0.00467 2.11171 A21 2.12855 0.00068 0.00000 0.01401 0.01403 2.14257 A22 2.04831 -0.00090 0.00000 -0.00239 -0.00411 2.04420 A23 2.19107 0.00054 0.00000 0.02432 0.02418 2.21524 A24 1.43632 0.00155 0.00000 0.02126 0.02142 1.45774 A25 1.39193 0.00162 0.00000 0.03153 0.03163 1.42356 A26 1.22462 0.00193 0.00000 0.04738 0.04772 1.27233 A27 1.91101 0.00163 0.00000 0.04761 0.04749 1.95850 A28 0.83667 -0.00118 0.00000 -0.00015 -0.00032 0.83635 A29 0.87685 -0.00119 0.00000 -0.00689 -0.00731 0.86954 A30 0.75676 -0.00083 0.00000 0.00010 -0.00019 0.75658 A31 2.11232 -0.00109 0.00000 -0.00462 -0.00542 2.10689 A32 2.12155 0.00183 0.00000 -0.00044 -0.00297 2.11859 A33 2.08491 0.00163 0.00000 0.02658 0.02660 2.11151 A34 2.04528 -0.00123 0.00000 -0.00356 -0.00486 2.04042 A35 2.23494 -0.00010 0.00000 0.01047 0.01023 2.24517 A36 1.49812 0.00055 0.00000 0.00540 0.00547 1.50358 A37 1.44617 0.00058 0.00000 0.01255 0.01272 1.45889 A38 1.19714 0.00244 0.00000 0.05315 0.05334 1.25048 A39 1.90674 0.00192 0.00000 0.04878 0.04863 1.95537 A40 0.83178 -0.00088 0.00000 0.00071 0.00050 0.83228 A41 0.85840 -0.00081 0.00000 -0.00183 -0.00232 0.85608 A42 0.77742 -0.00116 0.00000 -0.00559 -0.00587 0.77155 A43 0.82106 -0.00166 0.00000 -0.01292 -0.01317 0.80790 A44 0.81052 -0.00127 0.00000 -0.00976 -0.01009 0.80043 A45 2.23382 -0.00082 0.00000 -0.01327 -0.01333 2.22049 A46 0.92782 -0.00191 0.00000 -0.00307 -0.00329 0.92454 A47 1.07555 -0.00219 0.00000 -0.01389 -0.01414 1.06142 A48 1.97663 -0.00022 0.00000 -0.00899 -0.00903 1.96760 A49 1.73784 -0.00166 0.00000 -0.01092 -0.01106 1.72678 A50 1.07324 -0.00228 0.00000 -0.01339 -0.01366 1.05958 A51 1.03694 -0.00245 0.00000 -0.02604 -0.02606 1.01088 A52 1.56690 0.00031 0.00000 -0.00623 -0.00598 1.56092 A53 1.97237 -0.00209 0.00000 -0.02222 -0.02246 1.94991 A54 1.97398 -0.00014 0.00000 -0.00596 -0.00601 1.96797 A55 1.78828 -0.00254 0.00000 -0.02667 -0.02692 1.76136 A56 1.57705 0.00018 0.00000 -0.00648 -0.00625 1.57080 A57 2.03050 -0.00291 0.00000 -0.03862 -0.03894 1.99157 A58 2.06335 0.00087 0.00000 0.00420 0.00386 2.06721 A59 2.06236 0.00066 0.00000 0.00414 0.00403 2.06639 A60 2.15639 -0.00165 0.00000 -0.01060 -0.01136 2.14504 A61 0.83234 -0.00104 0.00000 0.00129 0.00109 0.83343 A62 0.85692 -0.00086 0.00000 -0.00101 -0.00148 0.85544 A63 2.24563 -0.00024 0.00000 0.01011 0.00985 2.25548 A64 0.77152 -0.00108 0.00000 -0.00397 -0.00423 0.76729 A65 2.07889 0.00161 0.00000 0.02832 0.02839 2.10728 A66 1.49754 0.00061 0.00000 0.00513 0.00517 1.50271 A67 1.21133 0.00229 0.00000 0.05346 0.05363 1.26496 A68 1.46436 0.00052 0.00000 0.01157 0.01170 1.47606 A69 1.90788 0.00189 0.00000 0.05057 0.05045 1.95833 A70 2.11253 -0.00111 0.00000 -0.00447 -0.00532 2.10721 A71 2.11998 0.00180 0.00000 -0.00150 -0.00408 2.11590 A72 2.04588 -0.00121 0.00000 -0.00359 -0.00496 2.04092 A73 0.83944 -0.00111 0.00000 -0.00157 -0.00171 0.83773 A74 0.87966 -0.00118 0.00000 -0.00791 -0.00829 0.87137 A75 2.19315 0.00062 0.00000 0.02263 0.02249 2.21564 A76 0.76169 -0.00087 0.00000 -0.00146 -0.00172 0.75997 A77 2.14618 0.00047 0.00000 0.01013 0.01017 2.15635 A78 1.44468 0.00153 0.00000 0.02033 0.02050 1.46518 A79 1.19176 0.00231 0.00000 0.05098 0.05133 1.24310 A80 1.38401 0.00167 0.00000 0.03104 0.03112 1.41513 A81 1.88753 0.00194 0.00000 0.05024 0.05015 1.93767 A82 2.11442 -0.00087 0.00000 -0.00374 -0.00457 2.10985 A83 2.11621 0.00116 0.00000 -0.00267 -0.00448 2.11174 A84 2.04877 -0.00074 0.00000 -0.00182 -0.00367 2.04509 D1 0.05299 0.00269 0.00000 0.05365 0.05356 0.10655 D2 3.09056 -0.00293 0.00000 -0.05120 -0.05115 3.03940 D3 -1.71109 0.00072 0.00000 0.01669 0.01673 -1.69437 D4 -3.14003 -0.00013 0.00000 0.00001 0.00007 -3.13995 D5 -0.10246 -0.00574 0.00000 -0.10484 -0.10464 -0.20710 D6 1.37908 -0.00209 0.00000 -0.03695 -0.03676 1.34231 D7 2.20380 0.00150 0.00000 0.03515 0.03489 2.23868 D8 -1.04182 -0.00411 0.00000 -0.06970 -0.06983 -1.11165 D9 0.43971 -0.00047 0.00000 -0.00181 -0.00195 0.43777 D10 1.85924 0.00204 0.00000 0.03164 0.03182 1.89106 D11 -1.38638 -0.00357 0.00000 -0.07321 -0.07290 -1.45928 D12 0.09516 0.00008 0.00000 -0.00532 -0.00502 0.09014 D13 -0.04752 -0.00280 0.00000 -0.05121 -0.05114 -0.09866 D14 -3.08990 0.00324 0.00000 0.05456 0.05451 -3.03539 D15 1.76810 -0.00161 0.00000 -0.02693 -0.02714 1.74096 D16 -3.13765 0.00002 0.00000 0.00249 0.00241 -3.13524 D17 0.10315 0.00606 0.00000 0.10825 0.10806 0.21121 D18 -1.32203 0.00122 0.00000 0.02677 0.02641 -1.29562 D19 -2.21144 -0.00120 0.00000 -0.02740 -0.02721 -2.23865 D20 1.02937 0.00484 0.00000 0.07836 0.07843 1.10780 D21 -0.39581 0.00000 0.00000 -0.00312 -0.00322 -0.39903 D22 -1.86996 -0.00165 0.00000 -0.02148 -0.02176 -1.89172 D23 1.37085 0.00439 0.00000 0.08429 0.08389 1.45473 D24 -0.05433 -0.00045 0.00000 0.00280 0.00224 -0.05210 D25 2.38185 0.00094 0.00000 0.01453 0.01431 2.39616 D26 -2.40464 -0.00049 0.00000 -0.00800 -0.00792 -2.41256 D27 3.12859 -0.00002 0.00000 0.00015 0.00016 3.12875 D28 1.65468 0.00152 0.00000 0.02258 0.02225 1.67693 D29 -3.13181 0.00010 0.00000 0.00005 0.00003 -3.13178 D30 2.40142 0.00056 0.00000 0.00820 0.00810 2.40953 D31 -3.12485 -0.00002 0.00000 -0.00203 -0.00196 -3.12682 D32 -1.62816 -0.00144 0.00000 -0.02456 -0.02419 -1.65235 D33 -2.37811 -0.00098 0.00000 -0.01641 -0.01611 -2.39422 D34 1.40216 0.00057 0.00000 0.00913 0.00910 1.41125 D35 2.45632 -0.00001 0.00000 0.00338 0.00332 2.45963 D36 1.94720 0.00016 0.00000 -0.00094 -0.00080 1.94640 D37 -2.64727 -0.00020 0.00000 -0.00611 -0.00614 -2.65341 D38 -1.59311 -0.00078 0.00000 -0.01186 -0.01192 -1.60503 D39 -2.10223 -0.00061 0.00000 -0.01618 -0.01603 -2.11826 D40 -3.07651 -0.00022 0.00000 0.00044 0.00031 -3.07620 D41 -2.02235 -0.00080 0.00000 -0.00531 -0.00546 -2.02781 D42 -2.53147 -0.00063 0.00000 -0.00962 -0.00958 -2.54105 D43 2.75055 -0.00027 0.00000 -0.00290 -0.00271 2.74784 D44 -2.47847 -0.00085 0.00000 -0.00865 -0.00849 -2.48696 D45 -2.98759 -0.00068 0.00000 -0.01296 -0.01261 -3.00020 D46 -1.41499 -0.00031 0.00000 -0.00360 -0.00353 -1.41852 D47 -2.43946 -0.00019 0.00000 -0.00653 -0.00636 -2.44581 D48 -1.96634 -0.00019 0.00000 0.00235 0.00207 -1.96426 D49 2.65947 0.00008 0.00000 0.00493 0.00503 2.66450 D50 1.63501 0.00020 0.00000 0.00200 0.00220 1.63721 D51 2.10813 0.00020 0.00000 0.01087 0.01063 2.11876 D52 3.10831 0.00009 0.00000 -0.00271 -0.00260 3.10571 D53 2.08385 0.00021 0.00000 -0.00564 -0.00544 2.07842 D54 2.55697 0.00021 0.00000 0.00324 0.00300 2.55997 D55 -2.73528 0.00046 0.00000 0.00595 0.00572 -2.72955 D56 2.52345 0.00059 0.00000 0.00302 0.00289 2.52634 D57 2.99657 0.00059 0.00000 0.01189 0.01132 3.00789 D58 -2.55689 -0.00038 0.00000 -0.00412 -0.00390 -2.56079 D59 -2.99646 -0.00070 0.00000 -0.01190 -0.01138 -3.00784 D60 1.94222 0.00017 0.00000 -0.00169 -0.00144 1.94078 D61 -2.13485 -0.00024 0.00000 -0.00861 -0.00836 -2.14321 D62 -3.07951 -0.00028 0.00000 0.00059 0.00046 -3.07904 D63 2.76411 -0.00060 0.00000 -0.00720 -0.00702 2.75709 D64 1.41960 0.00027 0.00000 0.00301 0.00293 1.42253 D65 -2.65747 -0.00014 0.00000 -0.00391 -0.00400 -2.66146 D66 -2.05929 -0.00031 0.00000 0.00457 0.00433 -2.05496 D67 -2.49886 -0.00062 0.00000 -0.00321 -0.00315 -2.50201 D68 2.43982 0.00025 0.00000 0.00700 0.00679 2.44661 D69 -1.63725 -0.00016 0.00000 0.00008 -0.00013 -1.63738 D70 2.01654 -0.00006 0.00000 0.01117 0.01091 2.02745 D71 1.03434 -0.00126 0.00000 -0.03440 -0.03433 1.00001 D72 2.52961 0.00045 0.00000 0.00813 0.00807 2.53768 D73 2.98683 0.00055 0.00000 0.01144 0.01112 2.99795 D74 -1.96432 -0.00026 0.00000 -0.00019 -0.00031 -1.96463 D75 2.07836 0.00056 0.00000 0.01743 0.01723 2.09559 D76 3.10664 -0.00004 0.00000 -0.00301 -0.00291 3.10374 D77 -2.71932 0.00006 0.00000 0.00031 0.00015 -2.71917 D78 -1.38729 -0.00075 0.00000 -0.01133 -0.01128 -1.39857 D79 2.65539 0.00007 0.00000 0.00629 0.00625 2.66165 D80 2.04458 0.00074 0.00000 0.00434 0.00446 2.04904 D81 2.50180 0.00084 0.00000 0.00765 0.00752 2.50932 D82 -2.44935 0.00003 0.00000 -0.00398 -0.00391 -2.45326 D83 1.59333 0.00085 0.00000 0.01364 0.01362 1.60695 D84 -1.97993 -0.00072 0.00000 -0.01448 -0.01496 -1.99489 D85 -1.03672 0.00073 0.00000 0.03084 0.03037 -1.00634 D86 0.42525 -0.00020 0.00000 0.00097 0.00113 0.42638 D87 2.23568 0.00106 0.00000 0.02619 0.02606 2.26173 D88 -1.01390 -0.00484 0.00000 -0.08143 -0.08142 -1.09531 D89 0.09027 0.00026 0.00000 -0.00505 -0.00443 0.08584 D90 1.90069 0.00151 0.00000 0.02016 0.02050 1.92119 D91 -1.34888 -0.00438 0.00000 -0.08746 -0.08698 -1.43586 D92 -1.75768 0.00148 0.00000 0.02767 0.02788 -1.72979 D93 0.05275 0.00273 0.00000 0.05289 0.05281 0.10556 D94 3.08636 -0.00316 0.00000 -0.05473 -0.05466 3.03170 D95 1.33284 -0.00127 0.00000 -0.02552 -0.02516 1.30768 D96 -3.13992 -0.00002 0.00000 -0.00031 -0.00023 -3.14015 D97 -0.10630 -0.00592 0.00000 -0.10793 -0.10771 -0.21401 D98 -0.40339 0.00031 0.00000 -0.00050 -0.00042 -0.40381 D99 -2.19273 -0.00151 0.00000 -0.03402 -0.03378 -2.22652 D100 1.04479 0.00425 0.00000 0.06987 0.06999 1.11479 D101 -0.05214 -0.00026 0.00000 0.00220 0.00192 -0.05022 D102 -1.84148 -0.00208 0.00000 -0.03131 -0.03144 -1.87292 D103 1.39605 0.00368 0.00000 0.07258 0.07233 1.46838 D104 1.74309 -0.00084 0.00000 -0.01773 -0.01781 1.72528 D105 -0.04625 -0.00267 0.00000 -0.05124 -0.05117 -0.09742 D106 -3.09191 0.00309 0.00000 0.05265 0.05261 -3.03931 D107 -1.34746 0.00190 0.00000 0.03544 0.03522 -1.31224 D108 -3.13680 0.00008 0.00000 0.00192 0.00186 -3.13495 D109 0.10072 0.00584 0.00000 0.10581 0.10563 0.20636 Item Value Threshold Converged? Maximum Force 0.006062 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.091122 0.001800 NO RMS Displacement 0.012885 0.001200 NO Predicted change in Energy=-1.112539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500065 0.739457 0.032792 2 1 0 -0.509357 -0.335801 0.011308 3 6 0 -1.707135 1.405930 0.005311 4 1 0 -2.633683 0.868375 0.061573 5 1 0 -1.752206 2.467917 0.118252 6 6 0 0.714379 1.387453 -0.034874 7 1 0 1.633696 0.832927 -0.016433 8 1 0 0.786695 2.447893 0.079072 9 6 0 -0.590585 2.470218 -2.192473 10 1 0 -0.592748 3.545667 -2.180598 11 6 0 -1.799727 1.810084 -2.124710 12 1 0 -2.724784 2.354340 -2.158858 13 1 0 -1.858366 0.747847 -2.233153 14 6 0 0.622379 1.816727 -2.154304 15 1 0 1.544049 2.363257 -2.203314 16 1 0 0.678702 0.754587 -2.257613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075513 0.000000 3 C 1.379114 2.113843 0.000000 4 H 2.137703 2.442402 1.072671 0.000000 5 H 2.136056 3.068704 1.068927 1.827225 0.000000 6 C 1.378170 2.114064 2.421918 3.389434 2.697201 7 H 2.136375 2.441182 3.389684 4.268239 3.762402 8 H 2.139309 3.071366 2.703759 3.767515 2.539282 9 C 2.820555 3.568892 2.685079 3.438150 2.586276 10 H 3.575262 4.458385 3.255539 4.044829 2.791164 11 C 2.736819 3.291269 2.170001 2.522327 2.337923 12 H 3.515757 4.105435 2.572687 2.673332 2.478717 13 H 2.641885 2.834029 2.338090 2.425162 2.915308 14 C 2.683986 3.256390 3.203018 4.051102 3.350704 15 H 3.437339 4.050425 4.045330 4.981750 4.033103 16 H 2.575981 2.783601 3.352207 4.045178 3.806514 6 7 8 9 10 6 C 0.000000 7 H 1.073771 0.000000 8 H 1.068992 1.826102 0.000000 9 C 2.744184 3.516149 2.656561 0.000000 10 H 3.312190 4.123060 2.866021 1.075517 0.000000 11 C 3.296477 4.145849 3.457316 1.379273 2.114750 12 H 4.156203 5.089306 4.165041 2.137608 2.442399 13 H 3.443914 4.137098 3.902933 2.139038 3.071213 14 C 2.164422 2.561468 2.326658 1.378328 2.113400 15 H 2.518467 2.670655 2.406249 2.137339 2.442235 16 H 2.311355 2.437425 2.887740 2.135116 3.068004 11 12 13 14 15 11 C 0.000000 12 H 1.073830 0.000000 13 H 1.069368 1.826751 0.000000 14 C 2.422296 3.390067 2.702372 0.000000 15 H 3.390136 4.269074 3.766546 1.072648 0.000000 16 H 2.697100 3.762005 2.537195 1.068637 1.827456 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 -1.322172 0.389779 -0.291117 2 1 0 -1.749713 0.535778 -1.267140 3 6 0 -0.641902 1.439286 0.290025 4 1 0 -0.623579 2.406660 -0.173088 5 1 0 -0.280846 1.372651 1.293919 6 6 0 -1.374990 -0.868910 0.267689 7 1 0 -1.910557 -1.662678 -0.218194 8 1 0 -1.052263 -1.046513 1.271208 9 6 0 1.326456 -0.386972 0.289365 10 1 0 1.765865 -0.524848 1.261295 11 6 0 1.372462 0.868329 -0.280283 12 1 0 1.918939 1.664455 0.189459 13 1 0 1.040001 1.034747 -1.282940 14 6 0 0.640639 -1.440769 -0.275396 15 1 0 0.621408 -2.402647 0.198938 16 1 0 0.267776 -1.382061 -1.275152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715972 3.8820652 2.4139191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5225380418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.600810533 A.U. after 14 cycles Convg = 0.4583D-08 -V/T = 2.0015 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 -0.001675935 0.000472086 0.032552879 2 1 0.000171276 -0.000152309 -0.001598614 3 6 0.001849411 0.002337478 -0.022805627 4 1 -0.000280894 0.000840984 0.005148808 5 1 -0.001143943 -0.001329727 0.015684500 6 6 -0.006323431 0.003970485 -0.023411958 7 1 -0.000058576 0.001205174 0.002833903 8 1 0.000905759 -0.001254170 0.015846109 9 6 0.001114236 -0.000368562 -0.031763825 10 1 -0.000200848 0.000154426 0.001684757 11 6 0.006691073 -0.003170185 0.024016253 12 1 0.000148340 -0.001223290 -0.002453966 13 1 -0.001055694 0.001390548 -0.015212131 14 6 -0.001827696 -0.003287171 0.021941320 15 1 0.000328357 -0.000898402 -0.005362816 16 1 0.001358564 0.001312633 -0.017099593 ------------------------------------------------------------------- Cartesian Forces: Max 0.032552879 RMS 0.010651255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004934970 RMS 0.001421921 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02269 0.00221 0.00571 0.00616 0.00783 Eigenvalues --- 0.00811 0.00890 0.00985 0.01122 0.01202 Eigenvalues --- 0.01212 0.01224 0.01244 0.01310 0.01367 Eigenvalues --- 0.01532 0.01658 0.01813 0.01899 0.01976 Eigenvalues --- 0.03017 0.03359 0.03614 0.04341 0.05630 Eigenvalues --- 0.06376 0.06412 0.07699 0.19189 0.23834 Eigenvalues --- 0.24405 0.26536 0.26956 0.28937 0.29449 Eigenvalues --- 0.29542 0.31652 0.31924 0.32345 0.33829 Eigenvalues --- 0.39045 0.39116 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R24 R22 1 -0.29619 0.29373 0.22215 -0.22201 -0.19258 R15 D88 D20 D100 D8 1 0.19035 0.13259 0.13217 0.12624 0.12284 RFO step: Lambda0=1.239453592D-09 Lambda=-1.60801956D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.01232018 RMS(Int)= 0.00059329 Iteration 2 RMS(Cart)= 0.00030425 RMS(Int)= 0.00047707 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00047707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03242 0.00018 0.00000 -0.00023 -0.00023 2.03219 R2 2.60615 -0.00181 0.00000 0.00072 0.00048 2.60663 R3 2.60436 -0.00167 0.00000 0.00119 0.00120 2.60557 R4 5.33008 0.00209 0.00000 0.03542 0.03547 5.36554 R5 5.17184 -0.00166 0.00000 -0.02837 -0.02880 5.14304 R6 4.99244 0.00260 0.00000 0.06241 0.06295 5.05539 R7 5.07200 0.00061 0.00000 0.00998 0.00967 5.08166 R8 4.86790 0.00493 0.00000 0.10826 0.10850 4.97640 R9 2.02705 -0.00008 0.00000 0.00122 0.00140 2.02845 R10 2.01998 -0.00106 0.00000 0.00044 0.00121 2.02119 R11 5.07406 0.00037 0.00000 0.00709 0.00685 5.08091 R12 4.10071 -0.00174 0.00000 -0.06033 -0.06045 4.04026 R13 4.86167 -0.00092 0.00000 -0.04120 -0.04150 4.82017 R14 4.41835 0.00224 0.00000 0.04635 0.04624 4.46459 R15 4.76651 0.00060 0.00000 -0.00920 -0.00940 4.75711 R16 4.88735 0.00438 0.00000 0.09830 0.09851 4.98586 R17 4.41803 0.00199 0.00000 0.04298 0.04280 4.46083 R18 2.02913 0.00011 0.00000 0.00099 0.00125 2.03038 R19 2.02010 -0.00115 0.00000 0.00043 0.00139 2.02150 R20 5.18576 -0.00164 0.00000 -0.02929 -0.02968 5.15607 R21 4.09017 -0.00155 0.00000 -0.05617 -0.05629 4.03387 R22 4.75921 0.00075 0.00000 -0.00585 -0.00606 4.75316 R23 4.36783 0.00266 0.00000 0.05686 0.05661 4.42444 R24 4.84047 -0.00075 0.00000 -0.03577 -0.03606 4.80441 R25 5.02017 0.00268 0.00000 0.06206 0.06258 5.08275 R26 4.39675 0.00254 0.00000 0.05264 0.05257 4.44931 R27 2.03243 0.00017 0.00000 -0.00023 -0.00023 2.03221 R28 2.60645 -0.00184 0.00000 0.00062 0.00062 2.60707 R29 2.60466 -0.00146 0.00000 0.00131 0.00103 2.60569 R30 2.02924 0.00007 0.00000 0.00097 0.00122 2.03047 R31 2.02081 -0.00111 0.00000 0.00037 0.00129 2.02210 R32 2.02701 -0.00009 0.00000 0.00118 0.00140 2.02841 R33 2.01943 -0.00118 0.00000 0.00046 0.00137 2.02081 A1 2.06597 0.00035 0.00000 0.00275 0.00255 2.06852 A2 2.06770 0.00045 0.00000 0.00260 0.00222 2.06992 A3 2.21110 -0.00056 0.00000 -0.01375 -0.01382 2.19728 A4 1.95115 -0.00013 0.00000 -0.00648 -0.00651 1.94465 A5 1.55240 0.00006 0.00000 -0.00674 -0.00646 1.54594 A6 1.96992 -0.00033 0.00000 -0.01071 -0.01076 1.95916 A7 1.56286 0.00006 0.00000 -0.00806 -0.00774 1.55512 A8 2.14488 -0.00100 0.00000 -0.01036 -0.01114 2.13375 A9 1.72726 -0.00091 0.00000 -0.01178 -0.01194 1.71532 A10 1.96055 -0.00143 0.00000 -0.02457 -0.02485 1.93569 A11 1.76790 -0.00166 0.00000 -0.02466 -0.02490 1.74299 A12 1.99265 -0.00205 0.00000 -0.03656 -0.03689 1.95576 A13 0.80220 -0.00079 0.00000 -0.00914 -0.00952 0.79268 A14 0.80875 -0.00095 0.00000 -0.01181 -0.01212 0.79663 A15 0.92630 -0.00079 0.00000 -0.00051 -0.00075 0.92555 A16 1.06338 -0.00122 0.00000 -0.01134 -0.01165 1.05173 A17 1.06423 -0.00118 0.00000 -0.01188 -0.01219 1.05205 A18 1.01530 -0.00151 0.00000 -0.02416 -0.02421 0.99109 A19 2.10923 -0.00053 0.00000 -0.00448 -0.00533 2.10390 A20 2.11171 0.00037 0.00000 -0.00661 -0.00855 2.10317 A21 2.14257 0.00055 0.00000 0.01501 0.01508 2.15765 A22 2.04420 -0.00062 0.00000 -0.00692 -0.00866 2.03555 A23 2.21524 0.00074 0.00000 0.02358 0.02344 2.23868 A24 1.45774 0.00108 0.00000 0.01927 0.01940 1.47714 A25 1.42356 0.00132 0.00000 0.02896 0.02908 1.45263 A26 1.27233 0.00182 0.00000 0.04829 0.04863 1.32097 A27 1.95850 0.00163 0.00000 0.04888 0.04878 2.00728 A28 0.83635 -0.00048 0.00000 0.00176 0.00161 0.83795 A29 0.86954 -0.00066 0.00000 -0.00569 -0.00612 0.86342 A30 0.75658 -0.00042 0.00000 0.00034 0.00004 0.75662 A31 2.10689 -0.00064 0.00000 -0.00476 -0.00560 2.10130 A32 2.11859 0.00060 0.00000 -0.00680 -0.00938 2.10921 A33 2.11151 0.00126 0.00000 0.02721 0.02728 2.13879 A34 2.04042 -0.00076 0.00000 -0.00661 -0.00801 2.03241 A35 2.24517 0.00020 0.00000 0.01159 0.01138 2.25654 A36 1.50358 0.00033 0.00000 0.00473 0.00479 1.50837 A37 1.45889 0.00051 0.00000 0.01231 0.01250 1.47139 A38 1.25048 0.00215 0.00000 0.05485 0.05513 1.30561 A39 1.95537 0.00180 0.00000 0.05149 0.05141 2.00678 A40 0.83228 -0.00031 0.00000 0.00289 0.00271 0.83500 A41 0.85608 -0.00039 0.00000 -0.00061 -0.00112 0.85496 A42 0.77155 -0.00065 0.00000 -0.00436 -0.00468 0.76687 A43 0.80790 -0.00095 0.00000 -0.01133 -0.01164 0.79626 A44 0.80043 -0.00076 0.00000 -0.00890 -0.00930 0.79113 A45 2.22049 -0.00062 0.00000 -0.01518 -0.01524 2.20525 A46 0.92454 -0.00081 0.00000 -0.00013 -0.00037 0.92417 A47 1.06142 -0.00116 0.00000 -0.01126 -0.01157 1.04985 A48 1.96760 -0.00030 0.00000 -0.01092 -0.01094 1.95666 A49 1.72678 -0.00090 0.00000 -0.01073 -0.01091 1.71587 A50 1.05958 -0.00117 0.00000 -0.01024 -0.01057 1.04901 A51 1.01088 -0.00143 0.00000 -0.02272 -0.02282 0.98805 A52 1.56092 0.00004 0.00000 -0.00825 -0.00797 1.55295 A53 1.94991 -0.00132 0.00000 -0.02188 -0.02218 1.92773 A54 1.96797 -0.00021 0.00000 -0.00844 -0.00846 1.95951 A55 1.76136 -0.00162 0.00000 -0.02400 -0.02426 1.73710 A56 1.57080 -0.00001 0.00000 -0.00877 -0.00848 1.56232 A57 1.99157 -0.00202 0.00000 -0.03631 -0.03668 1.95489 A58 2.06721 0.00044 0.00000 0.00258 0.00219 2.06940 A59 2.06639 0.00035 0.00000 0.00287 0.00271 2.06910 A60 2.14504 -0.00099 0.00000 -0.01036 -0.01115 2.13389 A61 0.83343 -0.00037 0.00000 0.00296 0.00280 0.83623 A62 0.85544 -0.00039 0.00000 -0.00031 -0.00078 0.85466 A63 2.25548 0.00012 0.00000 0.01024 0.01001 2.26549 A64 0.76729 -0.00058 0.00000 -0.00329 -0.00357 0.76372 A65 2.10728 0.00127 0.00000 0.02787 0.02798 2.13526 A66 1.50271 0.00034 0.00000 0.00420 0.00422 1.50693 A67 1.26496 0.00207 0.00000 0.05306 0.05330 1.31826 A68 1.47606 0.00045 0.00000 0.01059 0.01073 1.48679 A69 1.95833 0.00181 0.00000 0.05100 0.05096 2.00929 A70 2.10721 -0.00064 0.00000 -0.00454 -0.00533 2.10188 A71 2.11590 0.00056 0.00000 -0.00712 -0.00959 2.10631 A72 2.04092 -0.00075 0.00000 -0.00710 -0.00847 2.03245 A73 0.83773 -0.00047 0.00000 0.00107 0.00092 0.83864 A74 0.87137 -0.00068 0.00000 -0.00625 -0.00669 0.86468 A75 2.21564 0.00075 0.00000 0.02321 0.02307 2.23871 A76 0.75997 -0.00047 0.00000 -0.00051 -0.00082 0.75915 A77 2.15635 0.00039 0.00000 0.01230 0.01236 2.16871 A78 1.46518 0.00107 0.00000 0.01885 0.01901 1.48419 A79 1.24310 0.00210 0.00000 0.05350 0.05387 1.29696 A80 1.41513 0.00135 0.00000 0.02955 0.02966 1.44479 A81 1.93767 0.00185 0.00000 0.05344 0.05336 1.99103 A82 2.10985 -0.00052 0.00000 -0.00473 -0.00559 2.10426 A83 2.11174 0.00030 0.00000 -0.00658 -0.00853 2.10320 A84 2.04509 -0.00054 0.00000 -0.00638 -0.00834 2.03675 D1 0.10655 0.00222 0.00000 0.05424 0.05412 0.16068 D2 3.03940 -0.00229 0.00000 -0.04957 -0.04942 2.98998 D3 -1.69437 0.00069 0.00000 0.01912 0.01913 -1.67523 D4 -3.13995 -0.00007 0.00000 -0.00215 -0.00210 3.14113 D5 -0.20710 -0.00458 0.00000 -0.10595 -0.10564 -0.31274 D6 1.34231 -0.00160 0.00000 -0.03727 -0.03709 1.30522 D7 2.23868 0.00132 0.00000 0.03358 0.03331 2.27199 D8 -1.11165 -0.00318 0.00000 -0.07022 -0.07023 -1.18188 D9 0.43777 -0.00020 0.00000 -0.00154 -0.00168 0.43608 D10 1.89106 0.00156 0.00000 0.02981 0.03001 1.92107 D11 -1.45928 -0.00295 0.00000 -0.07399 -0.07353 -1.53281 D12 0.09014 0.00003 0.00000 -0.00530 -0.00498 0.08516 D13 -0.09866 -0.00227 0.00000 -0.05360 -0.05348 -0.15214 D14 -3.03539 0.00253 0.00000 0.05360 0.05336 -2.98203 D15 1.74096 -0.00133 0.00000 -0.02944 -0.02961 1.71136 D16 -3.13524 0.00003 0.00000 0.00283 0.00277 -3.13247 D17 0.21121 0.00482 0.00000 0.11003 0.10961 0.32082 D18 -1.29562 0.00097 0.00000 0.02699 0.02664 -1.26898 D19 -2.23865 -0.00108 0.00000 -0.02780 -0.02763 -2.26628 D20 1.10780 0.00371 0.00000 0.07940 0.07921 1.18701 D21 -0.39903 -0.00014 0.00000 -0.00364 -0.00376 -0.40279 D22 -1.89172 -0.00125 0.00000 -0.02247 -0.02273 -1.91445 D23 1.45473 0.00354 0.00000 0.08474 0.08411 1.53884 D24 -0.05210 -0.00031 0.00000 0.00170 0.00114 -0.05095 D25 2.39616 0.00058 0.00000 0.01272 0.01250 2.40865 D26 -2.41256 -0.00028 0.00000 -0.00686 -0.00676 -2.41932 D27 3.12875 0.00001 0.00000 0.00090 0.00090 3.12966 D28 1.67693 0.00089 0.00000 0.01900 0.01867 1.69560 D29 -3.13178 0.00004 0.00000 -0.00058 -0.00059 -3.13237 D30 2.40953 0.00032 0.00000 0.00718 0.00707 2.41660 D31 -3.12682 -0.00005 0.00000 -0.00226 -0.00220 -3.12902 D32 -1.65235 -0.00091 0.00000 -0.02184 -0.02146 -1.67380 D33 -2.39422 -0.00062 0.00000 -0.01408 -0.01380 -2.40802 D34 1.41125 0.00044 0.00000 0.00921 0.00916 1.42041 D35 2.45963 0.00000 0.00000 0.00324 0.00312 2.46276 D36 1.94640 0.00007 0.00000 0.00047 0.00061 1.94701 D37 -2.65341 -0.00017 0.00000 -0.00732 -0.00736 -2.66077 D38 -1.60503 -0.00062 0.00000 -0.01329 -0.01340 -1.61843 D39 -2.11826 -0.00055 0.00000 -0.01606 -0.01591 -2.13418 D40 -3.07620 -0.00007 0.00000 -0.00015 -0.00028 -3.07648 D41 -2.02781 -0.00052 0.00000 -0.00612 -0.00632 -2.03413 D42 -2.54105 -0.00045 0.00000 -0.00888 -0.00883 -2.54988 D43 2.74784 -0.00006 0.00000 -0.00285 -0.00263 2.74521 D44 -2.48696 -0.00051 0.00000 -0.00882 -0.00867 -2.49563 D45 -3.00020 -0.00043 0.00000 -0.01158 -0.01119 -3.01138 D46 -1.41852 -0.00022 0.00000 -0.00391 -0.00383 -1.42235 D47 -2.44581 -0.00014 0.00000 -0.00611 -0.00587 -2.45168 D48 -1.96426 -0.00006 0.00000 0.00117 0.00088 -1.96338 D49 2.66450 0.00011 0.00000 0.00568 0.00580 2.67030 D50 1.63721 0.00019 0.00000 0.00348 0.00376 1.64097 D51 2.11876 0.00027 0.00000 0.01076 0.01051 2.12926 D52 3.10571 -0.00005 0.00000 -0.00278 -0.00266 3.10305 D53 2.07842 0.00003 0.00000 -0.00498 -0.00470 2.07371 D54 2.55997 0.00011 0.00000 0.00230 0.00205 2.56201 D55 -2.72955 0.00017 0.00000 0.00433 0.00410 -2.72545 D56 2.52634 0.00025 0.00000 0.00213 0.00206 2.52840 D57 3.00789 0.00033 0.00000 0.00941 0.00881 3.01670 D58 -2.56079 -0.00021 0.00000 -0.00314 -0.00293 -2.56372 D59 -3.00784 -0.00040 0.00000 -0.00993 -0.00938 -3.01722 D60 1.94078 0.00006 0.00000 0.00026 0.00051 1.94129 D61 -2.14321 -0.00024 0.00000 -0.00855 -0.00831 -2.15152 D62 -3.07904 -0.00008 0.00000 0.00031 0.00018 -3.07886 D63 2.75709 -0.00026 0.00000 -0.00649 -0.00627 2.75082 D64 1.42253 0.00020 0.00000 0.00371 0.00362 1.42615 D65 -2.66146 -0.00010 0.00000 -0.00510 -0.00520 -2.66666 D66 -2.05496 -0.00011 0.00000 0.00311 0.00282 -2.05214 D67 -2.50201 -0.00029 0.00000 -0.00369 -0.00363 -2.50564 D68 2.44661 0.00017 0.00000 0.00650 0.00626 2.45287 D69 -1.63738 -0.00013 0.00000 -0.00231 -0.00256 -1.63994 D70 2.02745 0.00013 0.00000 0.00935 0.00909 2.03653 D71 1.00001 -0.00120 0.00000 -0.03300 -0.03299 0.96702 D72 2.53768 0.00034 0.00000 0.00776 0.00768 2.54535 D73 2.99795 0.00035 0.00000 0.01020 0.00983 3.00778 D74 -1.96463 -0.00012 0.00000 -0.00051 -0.00064 -1.96527 D75 2.09559 0.00055 0.00000 0.01730 0.01710 2.11269 D76 3.10374 -0.00010 0.00000 -0.00282 -0.00272 3.10102 D77 -2.71917 -0.00008 0.00000 -0.00039 -0.00057 -2.71974 D78 -1.39857 -0.00056 0.00000 -0.01109 -0.01103 -1.40960 D79 2.66165 0.00011 0.00000 0.00672 0.00671 2.66835 D80 2.04904 0.00047 0.00000 0.00450 0.00468 2.05373 D81 2.50932 0.00049 0.00000 0.00693 0.00684 2.51615 D82 -2.45326 0.00001 0.00000 -0.00377 -0.00363 -2.45689 D83 1.60695 0.00068 0.00000 0.01403 0.01411 1.62106 D84 -1.99489 -0.00064 0.00000 -0.01375 -0.01422 -2.00912 D85 -1.00634 0.00086 0.00000 0.03165 0.03127 -0.97508 D86 0.42638 0.00001 0.00000 0.00142 0.00155 0.42793 D87 2.26173 0.00099 0.00000 0.02543 0.02529 2.28703 D88 -1.09531 -0.00373 0.00000 -0.07958 -0.07938 -1.17469 D89 0.08584 0.00018 0.00000 -0.00468 -0.00407 0.08177 D90 1.92119 0.00115 0.00000 0.01933 0.01967 1.94086 D91 -1.43586 -0.00356 0.00000 -0.08568 -0.08500 -1.52086 D92 -1.72979 0.00128 0.00000 0.02938 0.02954 -1.70025 D93 0.10556 0.00225 0.00000 0.05339 0.05328 0.15884 D94 3.03170 -0.00246 0.00000 -0.05162 -0.05139 2.98031 D95 1.30768 -0.00098 0.00000 -0.02648 -0.02614 1.28154 D96 -3.14015 0.00000 0.00000 -0.00247 -0.00240 3.14064 D97 -0.21401 -0.00472 0.00000 -0.10748 -0.10707 -0.32108 D98 -0.40381 0.00008 0.00000 -0.00140 -0.00133 -0.40514 D99 -2.22652 -0.00132 0.00000 -0.03418 -0.03393 -2.26045 D100 1.11479 0.00327 0.00000 0.07240 0.07239 1.18717 D101 -0.05022 -0.00018 0.00000 0.00126 0.00095 -0.04926 D102 -1.87292 -0.00158 0.00000 -0.03153 -0.03165 -1.90457 D103 1.46838 0.00302 0.00000 0.07506 0.07467 1.54305 D104 1.72528 -0.00078 0.00000 -0.02146 -0.02153 1.70376 D105 -0.09742 -0.00218 0.00000 -0.05424 -0.05413 -0.15155 D106 -3.03931 0.00242 0.00000 0.05234 0.05219 -2.98711 D107 -1.31224 0.00147 0.00000 0.03439 0.03417 -1.27806 D108 -3.13495 0.00007 0.00000 0.00161 0.00157 -3.13337 D109 0.20636 0.00466 0.00000 0.10819 0.10789 0.31425 Item Value Threshold Converged? Maximum Force 0.004935 0.000450 NO RMS Force 0.001422 0.000300 NO Maximum Displacement 0.088885 0.001800 NO RMS Displacement 0.012388 0.001200 NO Predicted change in Energy=-8.579455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505689 0.741978 0.047330 2 1 0 -0.513629 -0.333004 0.018810 3 6 0 -1.710784 1.411065 -0.004887 4 1 0 -2.636773 0.874177 0.075751 5 1 0 -1.753012 2.467049 0.159694 6 6 0 0.704007 1.395933 -0.053104 7 1 0 1.625062 0.843884 -0.017018 8 1 0 0.773391 2.450009 0.115509 9 6 0 -0.584800 2.467679 -2.205990 10 1 0 -0.587532 3.542880 -2.185647 11 6 0 -1.789447 1.802872 -2.105219 12 1 0 -2.715915 2.344769 -2.155262 13 1 0 -1.845581 0.746786 -2.268126 14 6 0 0.625878 1.810482 -2.145640 15 1 0 1.547350 2.355993 -2.219576 16 1 0 0.678718 0.754327 -2.304649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075389 0.000000 3 C 1.379368 2.115541 0.000000 4 H 2.135369 2.443004 1.073409 0.000000 5 H 2.131739 3.065325 1.069567 1.823546 0.000000 6 C 1.378808 2.115900 2.415320 3.383733 2.688776 7 H 2.134157 2.441382 3.383741 4.262952 3.751970 8 H 2.134963 3.067724 2.695371 3.756866 2.526847 9 C 2.839323 3.577516 2.688703 3.457771 2.638405 10 H 3.583007 4.459548 3.249930 4.054046 2.831322 11 C 2.721580 3.271266 2.138012 2.517353 2.360571 12 H 3.507913 4.092325 2.550727 2.673261 2.510211 13 H 2.675195 2.858342 2.362559 2.477090 2.976942 14 C 2.689101 3.252361 3.194110 4.056616 3.377094 15 H 3.458161 4.060629 4.051317 4.997118 4.070092 16 H 2.633397 2.828859 3.380817 4.083276 3.862605 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.069729 1.822785 0.000000 9 C 2.728476 3.508817 2.689675 0.000000 10 H 3.290167 4.108906 2.888217 1.075397 0.000000 11 C 3.254856 4.115716 3.452327 1.379600 2.116293 12 H 4.124952 5.066442 4.164461 2.135259 2.442623 13 H 3.439202 4.137907 3.929592 2.134221 3.067186 14 C 2.134634 2.542384 2.354474 1.378872 2.115459 15 H 2.515262 2.672784 2.461803 2.135116 2.442862 16 H 2.341314 2.477265 2.956597 2.131147 3.064895 11 12 13 14 15 11 C 0.000000 12 H 1.074477 0.000000 13 H 1.070050 1.823121 0.000000 14 C 2.415674 3.384248 2.693429 0.000000 15 H 3.384262 4.263765 3.755513 1.073387 0.000000 16 H 2.689062 3.751714 2.524574 1.069365 1.824032 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 -1.362099 0.269755 -0.290307 2 1 0 -1.790651 0.368536 -1.271656 3 6 0 -0.765036 1.373805 0.281748 4 1 0 -0.857514 2.341375 -0.173734 5 1 0 -0.452869 1.353303 1.304541 6 6 0 -1.265688 -0.988991 0.264106 7 1 0 -1.735891 -1.829931 -0.211425 8 1 0 -0.982671 -1.117321 1.287705 9 6 0 1.365291 -0.266554 0.288894 10 1 0 1.803489 -0.356612 1.266826 11 6 0 1.262867 0.988314 -0.275120 12 1 0 1.742229 1.832611 0.185180 13 1 0 0.971042 1.105067 -1.297966 14 6 0 0.764884 -1.375466 -0.268883 15 1 0 0.856132 -2.338046 0.197242 16 1 0 0.445392 -1.364161 -1.289343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822129 3.9056444 2.4262728 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7759516108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.609290752 A.U. after 12 cycles Convg = 0.8562D-08 -V/T = 2.0015 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 -0.000850276 -0.000042989 0.024262725 2 1 0.000117980 -0.000110483 -0.001552795 3 6 0.000318166 0.002342349 -0.017769331 4 1 -0.000185000 0.000899399 0.003486890 5 1 -0.001216971 -0.001071412 0.011542406 6 6 -0.003599540 0.003337520 -0.017871628 7 1 -0.000137457 0.001284510 0.001924581 8 1 0.001007529 -0.001159629 0.011472502 9 6 0.000697162 0.000222570 -0.023736522 10 1 -0.000108192 0.000112935 0.001657447 11 6 0.003842705 -0.002865707 0.018251659 12 1 0.000219850 -0.001254575 -0.001584513 13 1 -0.001192044 0.001251267 -0.011010208 14 6 -0.000511145 -0.003107107 0.017103545 15 1 0.000221372 -0.000973677 -0.003659538 16 1 0.001375862 0.001135025 -0.012517219 ------------------------------------------------------------------- Cartesian Forces: Max 0.024262725 RMS 0.008000979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003728179 RMS 0.001030529 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02262 0.00221 0.00615 0.00633 0.00781 Eigenvalues --- 0.00808 0.00888 0.00984 0.01121 0.01204 Eigenvalues --- 0.01217 0.01236 0.01241 0.01309 0.01371 Eigenvalues --- 0.01529 0.01655 0.01808 0.01893 0.01980 Eigenvalues --- 0.03011 0.03352 0.03608 0.04338 0.05579 Eigenvalues --- 0.06313 0.06351 0.07630 0.19120 0.23759 Eigenvalues --- 0.24312 0.26513 0.26847 0.28854 0.29346 Eigenvalues --- 0.29421 0.31595 0.31895 0.32283 0.33812 Eigenvalues --- 0.39046 0.39113 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R24 R22 1 -0.29766 0.29551 0.22293 -0.22256 -0.19307 R15 D88 D20 D100 D8 1 0.19089 0.13066 0.13003 0.12451 0.12137 RFO step: Lambda0=3.938037074D-08 Lambda=-1.08939826D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.01171391 RMS(Int)= 0.00060771 Iteration 2 RMS(Cart)= 0.00030760 RMS(Int)= 0.00048217 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00048217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03219 0.00015 0.00000 -0.00013 -0.00013 2.03206 R2 2.60663 -0.00041 0.00000 0.00397 0.00371 2.61034 R3 2.60557 -0.00041 0.00000 0.00429 0.00427 2.60983 R4 5.36554 0.00152 0.00000 0.03096 0.03107 5.39662 R5 5.14304 -0.00094 0.00000 -0.03023 -0.03066 5.11238 R6 5.05539 0.00217 0.00000 0.06392 0.06447 5.11986 R7 5.08166 0.00050 0.00000 0.00210 0.00177 5.08344 R8 4.97640 0.00373 0.00000 0.10473 0.10501 5.08141 R9 2.02845 0.00003 0.00000 0.00148 0.00166 2.03011 R10 2.02119 -0.00055 0.00000 0.00218 0.00299 2.02418 R11 5.08091 0.00036 0.00000 -0.00012 -0.00040 5.08051 R12 4.04026 -0.00162 0.00000 -0.06843 -0.06861 3.97165 R13 4.82017 -0.00107 0.00000 -0.05054 -0.05082 4.76935 R14 4.46459 0.00149 0.00000 0.03780 0.03766 4.50225 R15 4.75711 0.00004 0.00000 -0.02167 -0.02187 4.73524 R16 4.98586 0.00335 0.00000 0.09547 0.09572 5.08159 R17 4.46083 0.00138 0.00000 0.03677 0.03657 4.49740 R18 2.03038 0.00003 0.00000 0.00089 0.00113 2.03151 R19 2.02150 -0.00066 0.00000 0.00202 0.00297 2.02447 R20 5.15607 -0.00095 0.00000 -0.03182 -0.03224 5.12383 R21 4.03387 -0.00147 0.00000 -0.06508 -0.06526 3.96861 R22 4.75316 0.00015 0.00000 -0.01885 -0.01905 4.73410 R23 4.42444 0.00184 0.00000 0.04989 0.04960 4.47404 R24 4.80441 -0.00091 0.00000 -0.04500 -0.04528 4.75913 R25 5.08275 0.00218 0.00000 0.06262 0.06318 5.14593 R26 4.44931 0.00171 0.00000 0.04410 0.04401 4.49332 R27 2.03221 0.00014 0.00000 -0.00014 -0.00014 2.03207 R28 2.60707 -0.00045 0.00000 0.00384 0.00381 2.61087 R29 2.60569 -0.00024 0.00000 0.00436 0.00407 2.60976 R30 2.03047 0.00002 0.00000 0.00085 0.00108 2.03154 R31 2.02210 -0.00063 0.00000 0.00192 0.00283 2.02493 R32 2.02841 0.00002 0.00000 0.00149 0.00170 2.03010 R33 2.02081 -0.00066 0.00000 0.00220 0.00317 2.02398 A1 2.06852 0.00016 0.00000 0.00144 0.00116 2.06969 A2 2.06992 0.00021 0.00000 0.00108 0.00061 2.07053 A3 2.19728 -0.00044 0.00000 -0.01649 -0.01656 2.18072 A4 1.94465 -0.00018 0.00000 -0.00923 -0.00926 1.93539 A5 1.54594 -0.00003 0.00000 -0.00888 -0.00860 1.53734 A6 1.95916 -0.00032 0.00000 -0.01324 -0.01328 1.94588 A7 1.55512 -0.00004 0.00000 -0.01034 -0.01001 1.54511 A8 2.13375 -0.00062 0.00000 -0.01091 -0.01178 2.12197 A9 1.71532 -0.00052 0.00000 -0.01212 -0.01232 1.70300 A10 1.93569 -0.00095 0.00000 -0.02465 -0.02499 1.91071 A11 1.74299 -0.00102 0.00000 -0.02351 -0.02376 1.71923 A12 1.95576 -0.00136 0.00000 -0.03476 -0.03510 1.92066 A13 0.79268 -0.00048 0.00000 -0.00850 -0.00890 0.78378 A14 0.79663 -0.00057 0.00000 -0.01071 -0.01107 0.78556 A15 0.92555 -0.00026 0.00000 0.00137 0.00111 0.92665 A16 1.05173 -0.00061 0.00000 -0.00896 -0.00931 1.04241 A17 1.05205 -0.00060 0.00000 -0.00922 -0.00956 1.04248 A18 0.99109 -0.00085 0.00000 -0.02009 -0.02018 0.97091 A19 2.10390 -0.00033 0.00000 -0.00592 -0.00673 2.09717 A20 2.10317 -0.00003 0.00000 -0.00907 -0.01102 2.09214 A21 2.15765 0.00045 0.00000 0.01759 0.01770 2.17535 A22 2.03555 -0.00051 0.00000 -0.01194 -0.01366 2.02189 A23 2.23868 0.00065 0.00000 0.02199 0.02185 2.26053 A24 1.47714 0.00070 0.00000 0.01699 0.01708 1.49422 A25 1.45263 0.00095 0.00000 0.02477 0.02489 1.47753 A26 1.32097 0.00149 0.00000 0.04805 0.04836 1.36933 A27 2.00728 0.00136 0.00000 0.04991 0.04983 2.05711 A28 0.83795 -0.00014 0.00000 0.00348 0.00333 0.84129 A29 0.86342 -0.00036 0.00000 -0.00402 -0.00445 0.85897 A30 0.75662 -0.00024 0.00000 0.00060 0.00029 0.75691 A31 2.10130 -0.00040 0.00000 -0.00583 -0.00665 2.09465 A32 2.10921 0.00004 0.00000 -0.01047 -0.01292 2.09628 A33 2.13879 0.00092 0.00000 0.02788 0.02799 2.16678 A34 2.03241 -0.00055 0.00000 -0.01108 -0.01250 2.01990 A35 2.25654 0.00028 0.00000 0.01171 0.01152 2.26806 A36 1.50837 0.00019 0.00000 0.00420 0.00425 1.51263 A37 1.47139 0.00040 0.00000 0.01116 0.01135 1.48274 A38 1.30561 0.00169 0.00000 0.05351 0.05379 1.35940 A39 2.00678 0.00145 0.00000 0.05155 0.05150 2.05828 A40 0.83500 -0.00004 0.00000 0.00436 0.00420 0.83920 A41 0.85496 -0.00019 0.00000 0.00012 -0.00039 0.85457 A42 0.76687 -0.00039 0.00000 -0.00364 -0.00398 0.76289 A43 0.79626 -0.00055 0.00000 -0.01022 -0.01058 0.78568 A44 0.79113 -0.00047 0.00000 -0.00838 -0.00879 0.78234 A45 2.20525 -0.00048 0.00000 -0.01823 -0.01830 2.18695 A46 0.92417 -0.00027 0.00000 0.00178 0.00152 0.92569 A47 1.04985 -0.00058 0.00000 -0.00874 -0.00908 1.04077 A48 1.95666 -0.00031 0.00000 -0.01347 -0.01349 1.94318 A49 1.71587 -0.00051 0.00000 -0.01131 -0.01152 1.70435 A50 1.04901 -0.00057 0.00000 -0.00786 -0.00822 1.04079 A51 0.98805 -0.00080 0.00000 -0.01893 -0.01906 0.96900 A52 1.55295 -0.00007 0.00000 -0.01072 -0.01042 1.54253 A53 1.92773 -0.00085 0.00000 -0.02202 -0.02236 1.90537 A54 1.95951 -0.00024 0.00000 -0.01165 -0.01166 1.94785 A55 1.73710 -0.00100 0.00000 -0.02262 -0.02289 1.71420 A56 1.56232 -0.00008 0.00000 -0.01140 -0.01110 1.55122 A57 1.95489 -0.00136 0.00000 -0.03458 -0.03496 1.91993 A58 2.06940 0.00021 0.00000 0.00111 0.00063 2.07002 A59 2.06910 0.00017 0.00000 0.00159 0.00134 2.07044 A60 2.13389 -0.00062 0.00000 -0.01097 -0.01184 2.12205 A61 0.83623 -0.00006 0.00000 0.00440 0.00426 0.84048 A62 0.85466 -0.00017 0.00000 0.00044 -0.00003 0.85464 A63 2.26549 0.00022 0.00000 0.00980 0.00959 2.27508 A64 0.76372 -0.00033 0.00000 -0.00255 -0.00286 0.76085 A65 2.13526 0.00094 0.00000 0.02848 0.02861 2.16388 A66 1.50693 0.00018 0.00000 0.00337 0.00338 1.51031 A67 1.31826 0.00163 0.00000 0.05103 0.05127 1.36953 A68 1.48679 0.00034 0.00000 0.00863 0.00877 1.49557 A69 2.00929 0.00147 0.00000 0.05076 0.05073 2.06001 A70 2.10188 -0.00039 0.00000 -0.00560 -0.00634 2.09555 A71 2.10631 0.00001 0.00000 -0.01013 -0.01248 2.09383 A72 2.03245 -0.00054 0.00000 -0.01155 -0.01288 2.01957 A73 0.83864 -0.00016 0.00000 0.00283 0.00267 0.84132 A74 0.86468 -0.00038 0.00000 -0.00467 -0.00512 0.85955 A75 2.23871 0.00065 0.00000 0.02177 0.02163 2.26034 A76 0.75915 -0.00028 0.00000 -0.00026 -0.00059 0.75856 A77 2.16871 0.00032 0.00000 0.01484 0.01494 2.18365 A78 1.48419 0.00070 0.00000 0.01655 0.01668 1.50087 A79 1.29696 0.00169 0.00000 0.05368 0.05403 1.35100 A80 1.44479 0.00097 0.00000 0.02579 0.02592 1.47070 A81 1.99103 0.00152 0.00000 0.05459 0.05451 2.04554 A82 2.10426 -0.00033 0.00000 -0.00629 -0.00712 2.09714 A83 2.10320 -0.00007 0.00000 -0.00902 -0.01102 2.09218 A84 2.03675 -0.00047 0.00000 -0.01186 -0.01379 2.02296 D1 0.16068 0.00170 0.00000 0.05590 0.05575 0.21643 D2 2.98998 -0.00164 0.00000 -0.04703 -0.04682 2.94316 D3 -1.67523 0.00062 0.00000 0.02256 0.02258 -1.65265 D4 3.14113 -0.00008 0.00000 -0.00496 -0.00491 3.13622 D5 -0.31274 -0.00343 0.00000 -0.10790 -0.10748 -0.42023 D6 1.30522 -0.00116 0.00000 -0.03830 -0.03808 1.26714 D7 2.27199 0.00101 0.00000 0.03144 0.03114 2.30314 D8 -1.18188 -0.00234 0.00000 -0.07150 -0.07143 -1.25331 D9 0.43608 -0.00007 0.00000 -0.00190 -0.00203 0.43405 D10 1.92107 0.00114 0.00000 0.02835 0.02852 1.94959 D11 -1.53281 -0.00221 0.00000 -0.07459 -0.07405 -1.60686 D12 0.08516 0.00005 0.00000 -0.00500 -0.00465 0.08051 D13 -0.15214 -0.00173 0.00000 -0.05577 -0.05559 -0.20773 D14 -2.98203 0.00179 0.00000 0.04933 0.04901 -2.93302 D15 1.71136 -0.00105 0.00000 -0.03222 -0.03237 1.67898 D16 -3.13247 0.00006 0.00000 0.00511 0.00505 -3.12742 D17 0.32082 0.00358 0.00000 0.11021 0.10966 0.43048 D18 -1.26898 0.00073 0.00000 0.02865 0.02827 -1.24071 D19 -2.26628 -0.00086 0.00000 -0.02729 -0.02710 -2.29338 D20 1.18701 0.00266 0.00000 0.07781 0.07751 1.26452 D21 -0.40279 -0.00018 0.00000 -0.00375 -0.00388 -0.40667 D22 -1.91445 -0.00094 0.00000 -0.02318 -0.02339 -1.93784 D23 1.53884 0.00258 0.00000 0.08192 0.08122 1.62006 D24 -0.05095 -0.00026 0.00000 0.00037 -0.00017 -0.05112 D25 2.40865 0.00030 0.00000 0.01001 0.00977 2.41843 D26 -2.41932 -0.00012 0.00000 -0.00499 -0.00486 -2.42417 D27 3.12966 0.00002 0.00000 0.00133 0.00133 3.13099 D28 1.69560 0.00043 0.00000 0.01399 0.01362 1.70921 D29 -3.13237 0.00001 0.00000 -0.00101 -0.00101 -3.13338 D30 2.41660 0.00015 0.00000 0.00530 0.00517 2.42178 D31 -3.12902 -0.00005 0.00000 -0.00237 -0.00233 -3.13135 D32 -1.67380 -0.00047 0.00000 -0.01737 -0.01696 -1.69076 D33 -2.40802 -0.00033 0.00000 -0.01106 -0.01077 -2.41879 D34 1.42041 0.00033 0.00000 0.00886 0.00881 1.42922 D35 2.46276 -0.00003 0.00000 0.00286 0.00269 2.46544 D36 1.94701 0.00005 0.00000 0.00308 0.00321 1.95022 D37 -2.66077 -0.00014 0.00000 -0.00891 -0.00896 -2.66973 D38 -1.61843 -0.00050 0.00000 -0.01491 -0.01508 -1.63351 D39 -2.13418 -0.00042 0.00000 -0.01469 -0.01455 -2.14873 D40 -3.07648 -0.00002 0.00000 -0.00136 -0.00149 -3.07797 D41 -2.03413 -0.00037 0.00000 -0.00736 -0.00761 -2.04175 D42 -2.54988 -0.00029 0.00000 -0.00715 -0.00708 -2.55697 D43 2.74521 0.00006 0.00000 -0.00289 -0.00266 2.74255 D44 -2.49563 -0.00029 0.00000 -0.00889 -0.00878 -2.50441 D45 -3.01138 -0.00022 0.00000 -0.00867 -0.00825 -3.01963 D46 -1.42235 -0.00018 0.00000 -0.00461 -0.00453 -1.42688 D47 -2.45168 -0.00006 0.00000 -0.00546 -0.00518 -2.45686 D48 -1.96338 -0.00004 0.00000 -0.00141 -0.00170 -1.96508 D49 2.67030 0.00010 0.00000 0.00728 0.00739 2.67769 D50 1.64097 0.00021 0.00000 0.00643 0.00674 1.64770 D51 2.12926 0.00024 0.00000 0.01048 0.01022 2.13948 D52 3.10305 -0.00010 0.00000 -0.00227 -0.00214 3.10090 D53 2.07371 0.00002 0.00000 -0.00313 -0.00279 2.07092 D54 2.56201 0.00004 0.00000 0.00092 0.00068 2.56270 D55 -2.72545 -0.00002 0.00000 0.00288 0.00265 -2.72281 D56 2.52840 0.00009 0.00000 0.00203 0.00200 2.53040 D57 3.01670 0.00012 0.00000 0.00607 0.00548 3.02217 D58 -2.56372 -0.00011 0.00000 -0.00169 -0.00149 -2.56521 D59 -3.01722 -0.00016 0.00000 -0.00670 -0.00614 -3.02336 D60 1.94129 0.00006 0.00000 0.00350 0.00376 1.94505 D61 -2.15152 -0.00019 0.00000 -0.00776 -0.00752 -2.15904 D62 -3.07886 0.00001 0.00000 -0.00079 -0.00092 -3.07978 D63 2.75082 -0.00005 0.00000 -0.00579 -0.00557 2.74525 D64 1.42615 0.00017 0.00000 0.00441 0.00433 1.43048 D65 -2.66666 -0.00008 0.00000 -0.00686 -0.00695 -2.67362 D66 -2.05214 -0.00008 0.00000 0.00063 0.00031 -2.05183 D67 -2.50564 -0.00013 0.00000 -0.00437 -0.00433 -2.50998 D68 2.45287 0.00009 0.00000 0.00583 0.00556 2.45843 D69 -1.63994 -0.00016 0.00000 -0.00544 -0.00572 -1.64566 D70 2.03653 0.00013 0.00000 0.00645 0.00616 2.04269 D71 0.96702 -0.00095 0.00000 -0.03110 -0.03111 0.93591 D72 2.54535 0.00023 0.00000 0.00645 0.00636 2.55171 D73 3.00778 0.00017 0.00000 0.00782 0.00743 3.01521 D74 -1.96527 -0.00007 0.00000 -0.00233 -0.00247 -1.96774 D75 2.11269 0.00043 0.00000 0.01657 0.01637 2.12906 D76 3.10102 -0.00011 0.00000 -0.00212 -0.00201 3.09900 D77 -2.71974 -0.00016 0.00000 -0.00075 -0.00094 -2.72068 D78 -1.40960 -0.00041 0.00000 -0.01090 -0.01084 -1.42044 D79 2.66835 0.00010 0.00000 0.00800 0.00800 2.67636 D80 2.05373 0.00033 0.00000 0.00525 0.00550 2.05922 D81 2.51615 0.00028 0.00000 0.00662 0.00657 2.52272 D82 -2.45689 0.00003 0.00000 -0.00353 -0.00333 -2.46022 D83 1.62106 0.00054 0.00000 0.01537 0.01551 1.63657 D84 -2.00912 -0.00048 0.00000 -0.01190 -0.01230 -2.02142 D85 -0.97508 0.00074 0.00000 0.03009 0.02977 -0.94531 D86 0.42793 0.00009 0.00000 0.00112 0.00125 0.42918 D87 2.28703 0.00078 0.00000 0.02406 0.02389 2.31092 D88 -1.17469 -0.00267 0.00000 -0.07778 -0.07750 -1.25219 D89 0.08177 0.00017 0.00000 -0.00391 -0.00333 0.07844 D90 1.94086 0.00086 0.00000 0.01903 0.01931 1.96017 D91 -1.52086 -0.00260 0.00000 -0.08282 -0.08209 -1.60294 D92 -1.70025 0.00103 0.00000 0.03207 0.03220 -1.66805 D93 0.15884 0.00172 0.00000 0.05500 0.05484 0.21369 D94 2.98031 -0.00173 0.00000 -0.04684 -0.04655 2.93376 D95 1.28154 -0.00073 0.00000 -0.02847 -0.02810 1.25344 D96 3.14064 -0.00004 0.00000 -0.00554 -0.00546 3.13518 D97 -0.32108 -0.00349 0.00000 -0.10738 -0.10686 -0.42794 D98 -0.40514 -0.00003 0.00000 -0.00188 -0.00183 -0.40698 D99 -2.26045 -0.00102 0.00000 -0.03256 -0.03227 -2.29272 D100 1.18717 0.00240 0.00000 0.07342 0.07333 1.26050 D101 -0.04926 -0.00017 0.00000 0.00020 -0.00012 -0.04939 D102 -1.90457 -0.00115 0.00000 -0.03047 -0.03056 -1.93513 D103 1.54305 0.00227 0.00000 0.07550 0.07503 1.61809 D104 1.70376 -0.00070 0.00000 -0.02597 -0.02605 1.67771 D105 -0.15155 -0.00168 0.00000 -0.05664 -0.05648 -0.20804 D106 -2.98711 0.00174 0.00000 0.04933 0.04911 -2.93800 D107 -1.27806 0.00106 0.00000 0.03460 0.03433 -1.24373 D108 -3.13337 0.00007 0.00000 0.00393 0.00390 -3.12948 D109 0.31425 0.00349 0.00000 0.10990 0.10949 0.42374 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.083949 0.001800 NO RMS Displacement 0.011781 0.001200 NO Predicted change in Energy=-6.030151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510398 0.746125 0.061443 2 1 0 -0.517008 -0.328509 0.023674 3 6 0 -1.714905 1.417645 -0.017934 4 1 0 -2.639834 0.880987 0.084989 5 1 0 -1.756608 2.465837 0.198679 6 6 0 0.695557 1.405648 -0.072889 7 1 0 1.617914 0.855986 -0.019780 8 1 0 0.763846 2.451402 0.149425 9 6 0 -0.579676 2.463542 -2.219144 10 1 0 -0.582594 3.538404 -2.187778 11 6 0 -1.781039 1.794624 -2.084498 12 1 0 -2.708366 2.334639 -2.149106 13 1 0 -1.837301 0.746623 -2.300696 14 6 0 0.629821 1.802393 -2.134123 15 1 0 1.550646 2.347135 -2.231210 16 1 0 0.681189 0.754397 -2.349073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075318 0.000000 3 C 1.381332 2.117957 0.000000 4 H 2.133833 2.443979 1.074285 0.000000 5 H 2.128211 3.061961 1.071152 1.817901 0.000000 6 C 1.381065 2.118239 2.411118 3.380093 2.685305 7 H 2.132693 2.441887 3.379815 4.259111 3.745230 8 H 2.130588 3.063381 2.690886 3.749052 2.520976 9 C 2.855766 3.581859 2.688489 3.472429 2.689060 10 H 3.586227 4.455091 3.238513 4.057040 2.867732 11 C 2.705354 3.248054 2.101707 2.505780 2.379920 12 H 3.498709 4.076197 2.523834 2.666267 2.536760 13 H 2.709312 2.881280 2.382489 2.520636 3.034647 14 C 2.690039 3.242229 3.181828 4.057597 3.402523 15 H 3.473815 4.064328 4.052946 5.007444 4.105653 16 H 2.688965 2.870241 3.408133 4.119451 3.919555 6 7 8 9 10 6 C 0.000000 7 H 1.075031 0.000000 8 H 1.071302 1.817530 0.000000 9 C 2.711415 3.500120 2.723108 0.000000 10 H 3.264211 4.091188 2.908091 1.075323 0.000000 11 C 3.214250 4.086194 3.449378 1.381614 2.118420 12 H 4.093946 5.043525 4.165709 2.133740 2.443246 13 H 3.436976 4.141624 3.959208 2.129809 3.062855 14 C 2.100099 2.518424 2.377765 1.381025 2.118151 15 H 2.505180 2.668046 2.509453 2.133534 2.443711 16 H 2.367561 2.512644 3.021448 2.127872 3.061675 11 12 13 14 15 11 C 0.000000 12 H 1.075047 0.000000 13 H 1.071547 1.817561 0.000000 14 C 2.411384 3.380385 2.688697 0.000000 15 H 3.380373 4.259822 3.747620 1.074285 0.000000 16 H 2.686008 3.745161 2.518966 1.071045 1.818423 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 -1.388638 0.158080 -0.288863 2 1 0 -1.810202 0.214803 -1.276474 3 6 0 -0.865945 1.306357 0.273569 4 1 0 -1.058000 2.263101 -0.175702 5 1 0 -0.608951 1.321860 1.313319 6 6 0 -1.155172 -1.087315 0.260524 7 1 0 -1.563608 -1.965787 -0.205480 8 1 0 -0.919523 -1.179885 1.301480 9 6 0 1.390724 -0.154880 0.287852 10 1 0 1.819432 -0.203002 1.272846 11 6 0 1.152352 1.086491 -0.269853 12 1 0 1.567669 1.968898 0.182470 13 1 0 0.908614 1.168051 -1.310118 14 6 0 0.866694 -1.307903 -0.262747 15 1 0 1.057527 -2.260245 0.196289 16 1 0 0.606959 -1.332773 -1.301524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906052 3.9372364 2.4405358 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0543910425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615213309 A.U. after 12 cycles Convg = 0.8975D-08 -V/T = 2.0016 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 -0.000262114 -0.000271191 0.015925724 2 1 0.000045926 -0.000103638 -0.001340834 3 6 -0.000298093 0.002121445 -0.011978664 4 1 -0.000061932 0.000721191 0.001905710 5 1 -0.001134405 -0.000999278 0.007187728 6 6 -0.001692505 0.002602248 -0.011760121 7 1 -0.000165295 0.001054624 0.001083286 8 1 0.000984813 -0.001087253 0.006956235 9 6 0.000243822 0.000449394 -0.015625800 10 1 -0.000011925 0.000104613 0.001445321 11 6 0.001872962 -0.002367994 0.012000051 12 1 0.000232884 -0.000973355 -0.000814573 13 1 -0.001153350 0.001157386 -0.006698839 14 6 0.000088280 -0.002692531 0.011492543 15 1 0.000083202 -0.000809049 -0.002026925 16 1 0.001227731 0.001093389 -0.007750841 ------------------------------------------------------------------- Cartesian Forces: Max 0.015925724 RMS 0.005240651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002431747 RMS 0.000662822 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02251 0.00221 0.00614 0.00686 0.00779 Eigenvalues --- 0.00803 0.00886 0.00982 0.01118 0.01200 Eigenvalues --- 0.01211 0.01235 0.01265 0.01309 0.01383 Eigenvalues --- 0.01525 0.01650 0.01800 0.01887 0.01988 Eigenvalues --- 0.03002 0.03340 0.03598 0.04329 0.05508 Eigenvalues --- 0.06228 0.06270 0.07531 0.19029 0.23651 Eigenvalues --- 0.24182 0.26460 0.26691 0.28737 0.29199 Eigenvalues --- 0.29264 0.31522 0.31855 0.32200 0.33790 Eigenvalues --- 0.39048 0.39110 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R24 R22 1 -0.29927 0.29755 0.22370 -0.22301 -0.19351 R15 D88 D20 D100 D8 1 0.19147 0.12836 0.12736 0.12230 0.11955 RFO step: Lambda0=8.405837018D-08 Lambda=-5.78857759D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.01095240 RMS(Int)= 0.00058912 Iteration 2 RMS(Cart)= 0.00029388 RMS(Int)= 0.00046377 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00046377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00015 0.00000 0.00009 0.00009 2.03215 R2 2.61034 0.00027 0.00000 0.00650 0.00628 2.61662 R3 2.60983 0.00023 0.00000 0.00689 0.00685 2.61669 R4 5.39662 0.00101 0.00000 0.02679 0.02699 5.42360 R5 5.11238 -0.00043 0.00000 -0.03164 -0.03203 5.08034 R6 5.11986 0.00156 0.00000 0.06505 0.06551 5.18537 R7 5.08344 0.00033 0.00000 -0.00690 -0.00723 5.07621 R8 5.08141 0.00243 0.00000 0.09917 0.09943 5.18084 R9 2.03011 0.00008 0.00000 0.00159 0.00174 2.03184 R10 2.02418 -0.00034 0.00000 0.00316 0.00401 2.02820 R11 5.08051 0.00025 0.00000 -0.00843 -0.00876 5.07175 R12 3.97165 -0.00127 0.00000 -0.07814 -0.07833 3.89333 R13 4.76935 -0.00095 0.00000 -0.06194 -0.06214 4.70721 R14 4.50225 0.00076 0.00000 0.02394 0.02374 4.52599 R15 4.73524 -0.00030 0.00000 -0.03813 -0.03827 4.69696 R16 5.08159 0.00221 0.00000 0.09133 0.09158 5.17316 R17 4.49740 0.00074 0.00000 0.02595 0.02572 4.52311 R18 2.03151 0.00000 0.00000 0.00081 0.00101 2.03253 R19 2.02447 -0.00043 0.00000 0.00286 0.00376 2.02823 R20 5.12383 -0.00043 0.00000 -0.03435 -0.03473 5.08910 R21 3.96861 -0.00117 0.00000 -0.07533 -0.07551 3.89310 R22 4.73410 -0.00022 0.00000 -0.03575 -0.03590 4.69821 R23 4.47404 0.00102 0.00000 0.03872 0.03839 4.51243 R24 4.75913 -0.00084 0.00000 -0.05595 -0.05616 4.70297 R25 5.14593 0.00154 0.00000 0.06124 0.06173 5.20765 R26 4.49332 0.00090 0.00000 0.03014 0.02998 4.52330 R27 2.03207 0.00015 0.00000 0.00007 0.00007 2.03214 R28 2.61087 0.00022 0.00000 0.00626 0.00625 2.61712 R29 2.60976 0.00035 0.00000 0.00696 0.00671 2.61647 R30 2.03154 0.00001 0.00000 0.00073 0.00090 2.03245 R31 2.02493 -0.00041 0.00000 0.00267 0.00354 2.02847 R32 2.03010 0.00006 0.00000 0.00161 0.00179 2.03189 R33 2.02398 -0.00044 0.00000 0.00325 0.00425 2.02824 A1 2.06969 0.00005 0.00000 -0.00056 -0.00096 2.06873 A2 2.07053 0.00006 0.00000 -0.00108 -0.00170 2.06883 A3 2.18072 -0.00032 0.00000 -0.02062 -0.02073 2.15999 A4 1.93539 -0.00019 0.00000 -0.01282 -0.01287 1.92252 A5 1.53734 -0.00005 0.00000 -0.01178 -0.01153 1.52581 A6 1.94588 -0.00027 0.00000 -0.01686 -0.01693 1.92894 A7 1.54511 -0.00007 0.00000 -0.01367 -0.01338 1.53172 A8 2.12197 -0.00035 0.00000 -0.01135 -0.01236 2.10961 A9 1.70300 -0.00027 0.00000 -0.01301 -0.01324 1.68976 A10 1.91071 -0.00057 0.00000 -0.02485 -0.02521 1.88550 A11 1.71923 -0.00054 0.00000 -0.02252 -0.02276 1.69647 A12 1.92066 -0.00078 0.00000 -0.03232 -0.03264 1.88802 A13 0.78378 -0.00026 0.00000 -0.00768 -0.00806 0.77572 A14 0.78556 -0.00030 0.00000 -0.00945 -0.00983 0.77572 A15 0.92665 0.00002 0.00000 0.00315 0.00287 0.92953 A16 1.04241 -0.00023 0.00000 -0.00594 -0.00631 1.03610 A17 1.04248 -0.00022 0.00000 -0.00581 -0.00616 1.03632 A18 0.97091 -0.00036 0.00000 -0.01427 -0.01438 0.95653 A19 2.09717 -0.00019 0.00000 -0.00791 -0.00864 2.08853 A20 2.09214 -0.00016 0.00000 -0.01003 -0.01194 2.08020 A21 2.17535 0.00033 0.00000 0.02160 0.02175 2.19710 A22 2.02189 -0.00040 0.00000 -0.01695 -0.01856 2.00332 A23 2.26053 0.00045 0.00000 0.01875 0.01860 2.27913 A24 1.49422 0.00037 0.00000 0.01409 0.01412 1.50834 A25 1.47753 0.00054 0.00000 0.01753 0.01765 1.49518 A26 1.36933 0.00101 0.00000 0.04479 0.04501 1.41434 A27 2.05711 0.00093 0.00000 0.04963 0.04954 2.10665 A28 0.84129 0.00004 0.00000 0.00514 0.00503 0.84631 A29 0.85897 -0.00016 0.00000 -0.00163 -0.00202 0.85694 A30 0.75691 -0.00013 0.00000 0.00124 0.00093 0.75784 A31 2.09465 -0.00023 0.00000 -0.00762 -0.00837 2.08628 A32 2.09628 -0.00015 0.00000 -0.01164 -0.01386 2.08242 A33 2.16678 0.00059 0.00000 0.02919 0.02933 2.19611 A34 2.01990 -0.00039 0.00000 -0.01592 -0.01727 2.00264 A35 2.26806 0.00025 0.00000 0.01126 0.01110 2.27916 A36 1.51263 0.00008 0.00000 0.00375 0.00377 1.51639 A37 1.48274 0.00026 0.00000 0.00846 0.00865 1.49140 A38 1.35940 0.00111 0.00000 0.04875 0.04896 1.40836 A39 2.05828 0.00096 0.00000 0.04948 0.04937 2.10765 A40 0.83920 0.00009 0.00000 0.00590 0.00578 0.84497 A41 0.85457 -0.00007 0.00000 0.00131 0.00085 0.85542 A42 0.76289 -0.00022 0.00000 -0.00252 -0.00289 0.75999 A43 0.78568 -0.00028 0.00000 -0.00907 -0.00944 0.77624 A44 0.78234 -0.00026 0.00000 -0.00747 -0.00787 0.77447 A45 2.18695 -0.00035 0.00000 -0.02297 -0.02308 2.16387 A46 0.92569 0.00002 0.00000 0.00362 0.00333 0.92902 A47 1.04077 -0.00021 0.00000 -0.00527 -0.00562 1.03515 A48 1.94318 -0.00027 0.00000 -0.01694 -0.01699 1.92619 A49 1.70435 -0.00026 0.00000 -0.01250 -0.01274 1.69162 A50 1.04079 -0.00020 0.00000 -0.00490 -0.00527 1.03552 A51 0.96900 -0.00032 0.00000 -0.01327 -0.01340 0.95559 A52 1.54253 -0.00009 0.00000 -0.01406 -0.01380 1.52873 A53 1.90537 -0.00049 0.00000 -0.02215 -0.02250 1.88287 A54 1.94785 -0.00023 0.00000 -0.01638 -0.01643 1.93142 A55 1.71420 -0.00053 0.00000 -0.02115 -0.02143 1.69278 A56 1.55122 -0.00010 0.00000 -0.01553 -0.01528 1.53594 A57 1.91993 -0.00079 0.00000 -0.03206 -0.03242 1.88751 A58 2.07002 0.00007 0.00000 -0.00096 -0.00160 2.06842 A59 2.07044 0.00006 0.00000 -0.00055 -0.00097 2.06947 A60 2.12205 -0.00036 0.00000 -0.01139 -0.01237 2.10968 A61 0.84048 0.00009 0.00000 0.00582 0.00571 0.84619 A62 0.85464 -0.00005 0.00000 0.00154 0.00112 0.85576 A63 2.27508 0.00021 0.00000 0.00859 0.00841 2.28349 A64 0.76085 -0.00018 0.00000 -0.00138 -0.00171 0.75914 A65 2.16388 0.00061 0.00000 0.02995 0.03010 2.19398 A66 1.51031 0.00007 0.00000 0.00286 0.00284 1.51315 A67 1.36953 0.00107 0.00000 0.04551 0.04569 1.41522 A68 1.49557 0.00020 0.00000 0.00469 0.00483 1.50040 A69 2.06001 0.00098 0.00000 0.04862 0.04852 2.10853 A70 2.09555 -0.00022 0.00000 -0.00739 -0.00803 2.08752 A71 2.09383 -0.00016 0.00000 -0.01081 -0.01295 2.08088 A72 2.01957 -0.00039 0.00000 -0.01605 -0.01727 2.00230 A73 0.84132 0.00002 0.00000 0.00458 0.00444 0.84575 A74 0.85955 -0.00018 0.00000 -0.00227 -0.00269 0.85686 A75 2.26034 0.00044 0.00000 0.01867 0.01852 2.27886 A76 0.75856 -0.00016 0.00000 0.00028 -0.00005 0.75851 A77 2.18365 0.00025 0.00000 0.01835 0.01847 2.20212 A78 1.50087 0.00037 0.00000 0.01328 0.01335 1.51422 A79 1.35100 0.00115 0.00000 0.05134 0.05161 1.40261 A80 1.47070 0.00056 0.00000 0.01916 0.01927 1.48997 A81 2.04554 0.00104 0.00000 0.05454 0.05447 2.10001 A82 2.09714 -0.00020 0.00000 -0.00839 -0.00913 2.08801 A83 2.09218 -0.00018 0.00000 -0.00992 -0.01189 2.08029 A84 2.02296 -0.00038 0.00000 -0.01731 -0.01907 2.00389 D1 0.21643 0.00114 0.00000 0.05729 0.05709 0.27352 D2 2.94316 -0.00100 0.00000 -0.04246 -0.04225 2.90092 D3 -1.65265 0.00050 0.00000 0.02605 0.02606 -1.62659 D4 3.13622 -0.00010 0.00000 -0.01043 -0.01036 3.12586 D5 -0.42023 -0.00224 0.00000 -0.11019 -0.10970 -0.52993 D6 1.26714 -0.00074 0.00000 -0.04168 -0.04140 1.22574 D7 2.30314 0.00064 0.00000 0.02718 0.02685 2.32999 D8 -1.25331 -0.00150 0.00000 -0.07257 -0.07248 -1.32580 D9 0.43405 0.00000 0.00000 -0.00406 -0.00418 0.42987 D10 1.94959 0.00073 0.00000 0.02515 0.02529 1.97489 D11 -1.60686 -0.00141 0.00000 -0.07460 -0.07404 -1.68090 D12 0.08051 0.00009 0.00000 -0.00609 -0.00574 0.07477 D13 -0.20773 -0.00116 0.00000 -0.05840 -0.05816 -0.26589 D14 -2.93302 0.00105 0.00000 0.04174 0.04147 -2.89154 D15 1.67898 -0.00075 0.00000 -0.03557 -0.03569 1.64329 D16 -3.12742 0.00008 0.00000 0.00929 0.00921 -3.11821 D17 0.43048 0.00229 0.00000 0.10943 0.10884 0.53932 D18 -1.24071 0.00049 0.00000 0.03212 0.03168 -1.20903 D19 -2.29338 -0.00057 0.00000 -0.02600 -0.02577 -2.31915 D20 1.26452 0.00163 0.00000 0.07414 0.07386 1.33838 D21 -0.40667 -0.00017 0.00000 -0.00317 -0.00331 -0.40997 D22 -1.93784 -0.00064 0.00000 -0.02369 -0.02381 -1.96165 D23 1.62006 0.00157 0.00000 0.07646 0.07582 1.69588 D24 -0.05112 -0.00023 0.00000 -0.00086 -0.00134 -0.05247 D25 2.41843 0.00008 0.00000 0.00595 0.00568 2.42411 D26 -2.42417 0.00001 0.00000 -0.00160 -0.00145 -2.42562 D27 3.13099 0.00002 0.00000 0.00235 0.00234 3.13333 D28 1.70921 0.00006 0.00000 0.00585 0.00543 1.71465 D29 -3.13338 0.00000 0.00000 -0.00171 -0.00170 -3.13509 D30 2.42178 0.00000 0.00000 0.00225 0.00209 2.42387 D31 -3.13135 -0.00003 0.00000 -0.00285 -0.00281 -3.13416 D32 -1.69076 -0.00010 0.00000 -0.01040 -0.00995 -1.70071 D33 -2.41879 -0.00009 0.00000 -0.00645 -0.00615 -2.42494 D34 1.42922 0.00021 0.00000 0.00758 0.00755 1.43677 D35 2.46544 -0.00006 0.00000 0.00200 0.00179 2.46723 D36 1.95022 0.00006 0.00000 0.00851 0.00866 1.95889 D37 -2.66973 -0.00011 0.00000 -0.01235 -0.01239 -2.68212 D38 -1.63351 -0.00038 0.00000 -0.01792 -0.01815 -1.65166 D39 -2.14873 -0.00025 0.00000 -0.01141 -0.01128 -2.16001 D40 -3.07797 0.00000 0.00000 -0.00432 -0.00444 -3.08240 D41 -2.04175 -0.00027 0.00000 -0.00990 -0.01020 -2.05194 D42 -2.55697 -0.00015 0.00000 -0.00339 -0.00333 -2.56029 D43 2.74255 0.00013 0.00000 -0.00417 -0.00392 2.73863 D44 -2.50441 -0.00014 0.00000 -0.00975 -0.00968 -2.51409 D45 -3.01963 -0.00002 0.00000 -0.00324 -0.00281 -3.02244 D46 -1.42688 -0.00014 0.00000 -0.00505 -0.00500 -1.43188 D47 -2.45686 0.00000 0.00000 -0.00450 -0.00422 -2.46109 D48 -1.96508 -0.00005 0.00000 -0.00586 -0.00614 -1.97122 D49 2.67769 0.00008 0.00000 0.01038 0.01045 2.68813 D50 1.64770 0.00022 0.00000 0.01093 0.01123 1.65893 D51 2.13948 0.00016 0.00000 0.00958 0.00931 2.14879 D52 3.10090 -0.00009 0.00000 -0.00114 -0.00101 3.09989 D53 2.07092 0.00005 0.00000 -0.00059 -0.00023 2.07069 D54 2.56270 -0.00001 0.00000 -0.00195 -0.00215 2.56055 D55 -2.72281 -0.00014 0.00000 0.00140 0.00118 -2.72163 D56 2.53040 0.00001 0.00000 0.00195 0.00195 2.53235 D57 3.02217 -0.00005 0.00000 0.00059 0.00004 3.02221 D58 -2.56521 -0.00003 0.00000 0.00129 0.00148 -2.56373 D59 -3.02336 0.00003 0.00000 -0.00127 -0.00075 -3.02411 D60 1.94505 0.00008 0.00000 0.00964 0.00990 1.95495 D61 -2.15904 -0.00012 0.00000 -0.00550 -0.00528 -2.16432 D62 -3.07978 0.00003 0.00000 -0.00367 -0.00378 -3.08357 D63 2.74525 0.00008 0.00000 -0.00624 -0.00601 2.73924 D64 1.43048 0.00013 0.00000 0.00468 0.00463 1.43511 D65 -2.67362 -0.00006 0.00000 -0.01047 -0.01054 -2.68416 D66 -2.05183 -0.00010 0.00000 -0.00346 -0.00379 -2.05562 D67 -2.50998 -0.00004 0.00000 -0.00603 -0.00602 -2.51600 D68 2.45843 0.00001 0.00000 0.00489 0.00463 2.46306 D69 -1.64566 -0.00019 0.00000 -0.01026 -0.01055 -1.65621 D70 2.04269 0.00006 0.00000 0.00134 0.00102 2.04371 D71 0.93591 -0.00061 0.00000 -0.02686 -0.02686 0.90904 D72 2.55171 0.00011 0.00000 0.00340 0.00332 2.55503 D73 3.01521 0.00001 0.00000 0.00319 0.00279 3.01800 D74 -1.96774 -0.00006 0.00000 -0.00603 -0.00617 -1.97391 D75 2.12906 0.00028 0.00000 0.01500 0.01479 2.14385 D76 3.09900 -0.00009 0.00000 -0.00072 -0.00062 3.09838 D77 -2.72068 -0.00019 0.00000 -0.00092 -0.00114 -2.72183 D78 -1.42044 -0.00026 0.00000 -0.01015 -0.01011 -1.43055 D79 2.67636 0.00008 0.00000 0.01088 0.01085 2.68721 D80 2.05922 0.00024 0.00000 0.00642 0.00673 2.06595 D81 2.52272 0.00013 0.00000 0.00622 0.00621 2.52893 D82 -2.46022 0.00006 0.00000 -0.00300 -0.00276 -2.46298 D83 1.63657 0.00040 0.00000 0.01802 0.01820 1.65477 D84 -2.02142 -0.00028 0.00000 -0.00827 -0.00853 -2.02995 D85 -0.94531 0.00050 0.00000 0.02665 0.02640 -0.91891 D86 0.42918 0.00011 0.00000 -0.00112 -0.00101 0.42817 D87 2.31092 0.00052 0.00000 0.02114 0.02094 2.33187 D88 -1.25219 -0.00165 0.00000 -0.07517 -0.07493 -1.32712 D89 0.07844 0.00017 0.00000 -0.00466 -0.00414 0.07430 D90 1.96017 0.00058 0.00000 0.01760 0.01782 1.97799 D91 -1.60294 -0.00159 0.00000 -0.07871 -0.07805 -1.68100 D92 -1.66805 0.00074 0.00000 0.03474 0.03482 -1.63323 D93 0.21369 0.00115 0.00000 0.05700 0.05678 0.27047 D94 2.93376 -0.00101 0.00000 -0.03931 -0.03909 2.89467 D95 1.25344 -0.00049 0.00000 -0.03304 -0.03264 1.22081 D96 3.13518 -0.00008 0.00000 -0.01078 -0.01068 3.12450 D97 -0.42794 -0.00224 0.00000 -0.10709 -0.10655 -0.53449 D98 -0.40698 -0.00008 0.00000 -0.00190 -0.00188 -0.40886 D99 -2.29272 -0.00065 0.00000 -0.02922 -0.02889 -2.32161 D100 1.26050 0.00153 0.00000 0.07336 0.07324 1.33374 D101 -0.04939 -0.00017 0.00000 -0.00092 -0.00127 -0.05066 D102 -1.93513 -0.00074 0.00000 -0.02824 -0.02828 -1.96342 D103 1.61809 0.00144 0.00000 0.07433 0.07385 1.69194 D104 1.67771 -0.00056 0.00000 -0.03177 -0.03186 1.64584 D105 -0.20804 -0.00113 0.00000 -0.05909 -0.05888 -0.26691 D106 -2.93800 0.00105 0.00000 0.04348 0.04326 -2.89474 D107 -1.24373 0.00066 0.00000 0.03607 0.03571 -1.20802 D108 -3.12948 0.00009 0.00000 0.00875 0.00870 -3.12078 D109 0.42374 0.00227 0.00000 0.11133 0.11083 0.53458 Item Value Threshold Converged? Maximum Force 0.002432 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.074662 0.001800 NO RMS Displacement 0.011007 0.001200 NO Predicted change in Energy=-3.406674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513907 0.752468 0.075663 2 1 0 -0.519053 -0.321714 0.025485 3 6 0 -1.718997 1.425439 -0.034517 4 1 0 -2.641968 0.887423 0.086846 5 1 0 -1.764992 2.463791 0.233122 6 6 0 0.689031 1.416847 -0.094375 7 1 0 1.611846 0.868659 -0.025482 8 1 0 0.760379 2.452563 0.177948 9 6 0 -0.575425 2.457205 -2.232422 10 1 0 -0.577763 3.531571 -2.186207 11 6 0 -1.774588 1.785588 -2.062292 12 1 0 -2.701560 2.325569 -2.139076 13 1 0 -1.836297 0.747570 -2.328641 14 6 0 0.633693 1.792164 -2.119284 15 1 0 1.553182 2.337132 -2.236205 16 1 0 0.687660 0.754604 -2.388582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075366 0.000000 3 C 1.384656 2.120380 0.000000 4 H 2.132366 2.443880 1.075206 0.000000 5 H 2.125708 3.058516 1.073276 1.809812 0.000000 6 C 1.384692 2.120478 2.408787 3.377675 2.688043 7 H 2.131327 2.441376 3.377070 4.255339 3.743576 8 H 2.127109 3.058889 2.692105 3.746189 2.525999 9 C 2.870047 3.581021 2.683856 3.480491 2.737521 10 H 3.583790 4.443291 3.219934 4.052065 2.898762 11 C 2.688402 3.221165 2.060259 2.485527 2.393528 12 H 3.487914 4.056694 2.490950 2.650763 2.554131 13 H 2.743979 2.901795 2.395051 2.550146 3.084336 14 C 2.686214 3.224490 3.164789 4.051607 3.426162 15 H 3.482636 4.059416 4.047934 5.009741 4.138103 16 H 2.741582 2.905569 3.432730 4.151121 3.976198 6 7 8 9 10 6 C 0.000000 7 H 1.075567 0.000000 8 H 1.073293 1.809732 0.000000 9 C 2.693035 3.489730 2.755772 0.000000 10 H 3.233046 4.068688 2.923032 1.075362 0.000000 11 C 3.174600 4.056759 3.448128 1.384920 2.120424 12 H 4.062349 5.019496 4.167703 2.132250 2.442780 13 H 3.437610 4.148361 3.991581 2.126478 3.058571 14 C 2.060141 2.488705 2.393627 1.384574 2.120764 15 H 2.486185 2.654647 2.543619 2.131994 2.443381 16 H 2.387876 2.539955 3.078218 2.125704 3.058398 11 12 13 14 15 11 C 0.000000 12 H 1.075524 0.000000 13 H 1.073420 1.809612 0.000000 14 C 2.408964 3.377695 2.689955 0.000000 15 H 3.377647 4.255866 3.744839 1.075231 0.000000 16 H 2.689249 3.743928 2.524679 1.073296 1.810177 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 -1.404784 0.056452 -0.285734 2 1 0 -1.812072 0.077084 -1.280773 3 6 0 -0.945290 1.240653 0.265451 4 1 0 -1.223726 2.178514 -0.180596 5 1 0 -0.746585 1.285060 1.319237 6 6 0 -1.046693 -1.165984 0.257215 7 1 0 -1.398410 -2.073188 -0.201175 8 1 0 -0.860741 -1.238347 1.311797 9 6 0 1.405745 -0.053690 0.285197 10 1 0 1.817168 -0.067100 1.278653 11 6 0 1.044281 1.165110 -0.264235 12 1 0 1.399937 2.076118 0.183342 13 1 0 0.851346 1.228261 -1.318284 14 6 0 0.946666 -1.241866 -0.257508 15 1 0 1.224236 -2.176099 0.196678 16 1 0 0.749293 -1.294345 -1.311194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971370 3.9803006 2.4574969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4120685643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618514504 A.U. after 12 cycles Convg = 0.7117D-08 -V/T = 2.0016 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 0.000140143 -0.000306260 0.007402722 2 1 -0.000018404 -0.000119548 -0.000846893 3 6 -0.000582439 0.001532647 -0.005463632 4 1 0.000016432 0.000302883 0.000529174 5 1 -0.000768245 -0.000817153 0.002801064 6 6 -0.000141512 0.001511481 -0.005229789 7 1 -0.000103839 0.000533253 0.000352674 8 1 0.000650525 -0.000789967 0.002569939 9 6 -0.000060802 0.000429829 -0.007311252 10 1 0.000061292 0.000119762 0.000925791 11 6 0.000255713 -0.001507804 0.005379630 12 1 0.000140970 -0.000414477 -0.000197380 13 1 -0.000778656 0.000851808 -0.002532199 14 6 0.000410314 -0.001845873 0.005188786 15 1 -0.000004941 -0.000389768 -0.000585368 16 1 0.000783447 0.000909187 -0.002983265 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402722 RMS 0.002373875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001073754 RMS 0.000303984 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02238 0.00220 0.00613 0.00726 0.00776 Eigenvalues --- 0.00796 0.00884 0.00980 0.01113 0.01194 Eigenvalues --- 0.01202 0.01229 0.01280 0.01312 0.01410 Eigenvalues --- 0.01521 0.01644 0.01789 0.01881 0.02004 Eigenvalues --- 0.02992 0.03324 0.03585 0.04310 0.05420 Eigenvalues --- 0.06122 0.06172 0.07403 0.18916 0.23512 Eigenvalues --- 0.24021 0.26356 0.26501 0.28592 0.29011 Eigenvalues --- 0.29079 0.31441 0.31804 0.32101 0.33767 Eigenvalues --- 0.39050 0.39105 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R24 R22 1 0.30082 -0.29983 -0.22442 0.22317 0.19369 R15 D88 D20 R20 D100 1 -0.19201 -0.12592 -0.12432 0.12106 -0.11962 RFO step: Lambda0=1.056728071D-07 Lambda=-1.48187137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811105 RMS(Int)= 0.00029512 Iteration 2 RMS(Cart)= 0.00014469 RMS(Int)= 0.00023089 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03215 0.00016 0.00000 0.00049 0.00049 2.03264 R2 2.61662 0.00055 0.00000 0.00711 0.00710 2.62372 R3 2.61669 0.00047 0.00000 0.00723 0.00727 2.62396 R4 5.42360 0.00051 0.00000 0.01629 0.01645 5.44005 R5 5.08034 -0.00001 0.00000 -0.02307 -0.02329 5.05705 R6 5.18537 0.00081 0.00000 0.05145 0.05157 5.23694 R7 5.07621 0.00019 0.00000 -0.01338 -0.01353 5.06268 R8 5.18084 0.00107 0.00000 0.06638 0.06645 5.24729 R9 2.03184 0.00010 0.00000 0.00117 0.00123 2.03308 R10 2.02820 -0.00029 0.00000 0.00217 0.00262 2.03081 R11 5.07175 0.00017 0.00000 -0.01250 -0.01271 5.05904 R12 3.89333 -0.00071 0.00000 -0.06771 -0.06779 3.82553 R13 4.70721 -0.00058 0.00000 -0.05752 -0.05755 4.64967 R14 4.52599 0.00014 0.00000 0.00043 0.00030 4.52629 R15 4.69696 -0.00035 0.00000 -0.04572 -0.04574 4.65123 R16 5.17316 0.00101 0.00000 0.06568 0.06572 5.23889 R17 4.52311 0.00015 0.00000 0.00369 0.00356 4.52668 R18 2.03253 0.00002 0.00000 0.00050 0.00056 2.03309 R19 2.02823 -0.00031 0.00000 0.00185 0.00227 2.03050 R20 5.08910 -0.00001 0.00000 -0.02785 -0.02800 5.06109 R21 3.89310 -0.00065 0.00000 -0.06575 -0.06581 3.82730 R22 4.69821 -0.00032 0.00000 -0.04487 -0.04486 4.65335 R23 4.51243 0.00025 0.00000 0.01432 0.01410 4.52654 R24 4.70297 -0.00052 0.00000 -0.05223 -0.05226 4.65071 R25 5.20765 0.00077 0.00000 0.04043 0.04058 5.24823 R26 4.52330 0.00019 0.00000 0.00458 0.00446 4.52776 R27 2.03214 0.00016 0.00000 0.00048 0.00048 2.03262 R28 2.61712 0.00048 0.00000 0.00676 0.00684 2.62396 R29 2.61647 0.00055 0.00000 0.00738 0.00733 2.62380 R30 2.03245 0.00005 0.00000 0.00041 0.00047 2.03291 R31 2.02847 -0.00030 0.00000 0.00175 0.00218 2.03065 R32 2.03189 0.00008 0.00000 0.00115 0.00119 2.03308 R33 2.02824 -0.00037 0.00000 0.00224 0.00278 2.03102 A1 2.06873 -0.00002 0.00000 -0.00355 -0.00388 2.06485 A2 2.06883 -0.00002 0.00000 -0.00398 -0.00447 2.06436 A3 2.15999 -0.00017 0.00000 -0.02022 -0.02035 2.13964 A4 1.92252 -0.00014 0.00000 -0.01276 -0.01286 1.90966 A5 1.52581 -0.00004 0.00000 -0.01130 -0.01123 1.51458 A6 1.92894 -0.00017 0.00000 -0.01711 -0.01722 1.91173 A7 1.53172 -0.00004 0.00000 -0.01460 -0.01452 1.51720 A8 2.10961 -0.00011 0.00000 -0.00729 -0.00800 2.10160 A9 1.68976 -0.00007 0.00000 -0.01004 -0.01019 1.67957 A10 1.88550 -0.00022 0.00000 -0.01797 -0.01815 1.86735 A11 1.69647 -0.00014 0.00000 -0.01587 -0.01597 1.68050 A12 1.88802 -0.00027 0.00000 -0.02094 -0.02109 1.86692 A13 0.77572 -0.00009 0.00000 -0.00475 -0.00492 0.77080 A14 0.77572 -0.00011 0.00000 -0.00542 -0.00561 0.77012 A15 0.92953 0.00015 0.00000 0.00423 0.00409 0.93361 A16 1.03610 0.00001 0.00000 -0.00030 -0.00050 1.03560 A17 1.03632 0.00002 0.00000 -0.00020 -0.00038 1.03595 A18 0.95653 0.00000 0.00000 -0.00301 -0.00308 0.95345 A19 2.08853 -0.00007 0.00000 -0.00854 -0.00882 2.07971 A20 2.08020 -0.00012 0.00000 -0.00573 -0.00669 2.07352 A21 2.19710 0.00019 0.00000 0.02110 0.02116 2.21826 A22 2.00332 -0.00020 0.00000 -0.01560 -0.01637 1.98695 A23 2.27913 0.00020 0.00000 0.00953 0.00942 2.28854 A24 1.50834 0.00009 0.00000 0.00889 0.00889 1.51722 A25 1.49518 0.00017 0.00000 0.00265 0.00273 1.49791 A26 1.41434 0.00045 0.00000 0.02498 0.02501 1.43935 A27 2.10665 0.00042 0.00000 0.03412 0.03394 2.14060 A28 0.84631 0.00011 0.00000 0.00507 0.00504 0.85135 A29 0.85694 -0.00002 0.00000 0.00161 0.00146 0.85841 A30 0.75784 -0.00005 0.00000 0.00225 0.00210 0.75994 A31 2.08628 -0.00007 0.00000 -0.00783 -0.00817 2.07811 A32 2.08242 -0.00014 0.00000 -0.00684 -0.00784 2.07459 A33 2.19611 0.00026 0.00000 0.02355 0.02363 2.21974 A34 2.00264 -0.00018 0.00000 -0.01484 -0.01547 1.98716 A35 2.27916 0.00015 0.00000 0.00765 0.00760 2.28676 A36 1.51639 0.00000 0.00000 0.00277 0.00277 1.51916 A37 1.49140 0.00011 0.00000 0.00220 0.00230 1.49369 A38 1.40836 0.00047 0.00000 0.02811 0.02812 1.43648 A39 2.10765 0.00039 0.00000 0.03249 0.03232 2.13997 A40 0.84497 0.00013 0.00000 0.00584 0.00581 0.85078 A41 0.85542 0.00000 0.00000 0.00293 0.00274 0.85816 A42 0.75999 -0.00009 0.00000 -0.00014 -0.00033 0.75966 A43 0.77624 -0.00009 0.00000 -0.00547 -0.00565 0.77058 A44 0.77447 -0.00009 0.00000 -0.00410 -0.00428 0.77019 A45 2.16387 -0.00020 0.00000 -0.02322 -0.02335 2.14052 A46 0.92902 0.00015 0.00000 0.00466 0.00450 0.93353 A47 1.03515 0.00003 0.00000 0.00066 0.00047 1.03562 A48 1.92619 -0.00017 0.00000 -0.01615 -0.01625 1.90994 A49 1.69162 -0.00006 0.00000 -0.01048 -0.01059 1.68103 A50 1.03552 0.00003 0.00000 0.00035 0.00016 1.03567 A51 0.95559 0.00001 0.00000 -0.00213 -0.00221 0.95338 A52 1.52873 -0.00006 0.00000 -0.01381 -0.01372 1.51501 A53 1.88287 -0.00018 0.00000 -0.01551 -0.01568 1.86719 A54 1.93142 -0.00017 0.00000 -0.01846 -0.01855 1.91287 A55 1.69278 -0.00014 0.00000 -0.01376 -0.01392 1.67886 A56 1.53594 -0.00007 0.00000 -0.01754 -0.01749 1.51845 A57 1.88751 -0.00028 0.00000 -0.02065 -0.02081 1.86671 A58 2.06842 -0.00002 0.00000 -0.00370 -0.00419 2.06423 A59 2.06947 -0.00002 0.00000 -0.00398 -0.00440 2.06508 A60 2.10968 -0.00012 0.00000 -0.00730 -0.00798 2.10170 A61 0.84619 0.00014 0.00000 0.00539 0.00537 0.85156 A62 0.85576 0.00002 0.00000 0.00292 0.00276 0.85852 A63 2.28349 0.00013 0.00000 0.00454 0.00444 2.28794 A64 0.75914 -0.00007 0.00000 0.00081 0.00063 0.75977 A65 2.19398 0.00028 0.00000 0.02497 0.02503 2.21901 A66 1.51315 -0.00001 0.00000 0.00336 0.00335 1.51650 A67 1.41522 0.00046 0.00000 0.02404 0.02407 1.43929 A68 1.50040 0.00006 0.00000 -0.00339 -0.00330 1.49710 A69 2.10853 0.00042 0.00000 0.03209 0.03188 2.14042 A70 2.08752 -0.00007 0.00000 -0.00802 -0.00827 2.07925 A71 2.08088 -0.00014 0.00000 -0.00604 -0.00706 2.07382 A72 2.00230 -0.00018 0.00000 -0.01456 -0.01514 1.98716 A73 0.84575 0.00010 0.00000 0.00490 0.00484 0.85059 A74 0.85686 -0.00003 0.00000 0.00135 0.00118 0.85804 A75 2.27886 0.00019 0.00000 0.00938 0.00930 2.28816 A76 0.75851 -0.00007 0.00000 0.00139 0.00122 0.75973 A77 2.20212 0.00015 0.00000 0.01719 0.01725 2.21937 A78 1.51422 0.00008 0.00000 0.00620 0.00621 1.52043 A79 1.40261 0.00051 0.00000 0.03279 0.03284 1.43546 A80 1.48997 0.00018 0.00000 0.00531 0.00537 1.49534 A81 2.10001 0.00046 0.00000 0.03889 0.03878 2.13879 A82 2.08801 -0.00007 0.00000 -0.00869 -0.00898 2.07903 A83 2.08029 -0.00013 0.00000 -0.00554 -0.00656 2.07374 A84 2.00389 -0.00020 0.00000 -0.01602 -0.01679 1.98710 D1 0.27352 0.00052 0.00000 0.04211 0.04195 0.31547 D2 2.90092 -0.00038 0.00000 -0.02646 -0.02643 2.87449 D3 -1.62659 0.00029 0.00000 0.01906 0.01899 -1.60760 D4 3.12586 -0.00010 0.00000 -0.01659 -0.01655 3.10931 D5 -0.52993 -0.00099 0.00000 -0.08516 -0.08493 -0.61486 D6 1.22574 -0.00033 0.00000 -0.03964 -0.03951 1.18623 D7 2.32999 0.00025 0.00000 0.01304 0.01283 2.34282 D8 -1.32580 -0.00064 0.00000 -0.05553 -0.05555 -1.38135 D9 0.42987 0.00002 0.00000 -0.01001 -0.01013 0.41974 D10 1.97489 0.00033 0.00000 0.01246 0.01251 1.98740 D11 -1.68090 -0.00056 0.00000 -0.05611 -0.05587 -1.73677 D12 0.07477 0.00010 0.00000 -0.01059 -0.01045 0.06432 D13 -0.26589 -0.00053 0.00000 -0.04608 -0.04589 -0.31178 D14 -2.89154 0.00036 0.00000 0.02130 0.02127 -2.87027 D15 1.64329 -0.00038 0.00000 -0.02934 -0.02936 1.61393 D16 -3.11821 0.00009 0.00000 0.01255 0.01250 -3.10571 D17 0.53932 0.00098 0.00000 0.07993 0.07967 0.61899 D18 -1.20903 0.00024 0.00000 0.02929 0.02903 -1.18000 D19 -2.31915 -0.00025 0.00000 -0.01808 -0.01792 -2.33707 D20 1.33838 0.00063 0.00000 0.04930 0.04925 1.38763 D21 -0.40997 -0.00010 0.00000 -0.00134 -0.00139 -0.41136 D22 -1.96165 -0.00032 0.00000 -0.01852 -0.01851 -1.98016 D23 1.69588 0.00057 0.00000 0.04886 0.04866 1.74454 D24 -0.05247 -0.00016 0.00000 -0.00178 -0.00198 -0.05445 D25 2.42411 -0.00009 0.00000 -0.00119 -0.00136 2.42275 D26 -2.42562 0.00010 0.00000 0.00373 0.00381 -2.42182 D27 3.13333 0.00002 0.00000 0.00475 0.00471 3.13804 D28 1.71465 -0.00019 0.00000 -0.00830 -0.00854 1.70610 D29 -3.13509 -0.00001 0.00000 -0.00338 -0.00338 -3.13847 D30 2.42387 -0.00009 0.00000 -0.00237 -0.00248 2.42139 D31 -3.13416 -0.00002 0.00000 -0.00433 -0.00431 -3.13848 D32 -1.70071 0.00016 0.00000 0.00059 0.00085 -1.69986 D33 -2.42494 0.00009 0.00000 0.00161 0.00175 -2.42319 D34 1.43677 0.00008 0.00000 0.00191 0.00197 1.43874 D35 2.46723 -0.00009 0.00000 -0.00103 -0.00112 2.46611 D36 1.95889 0.00007 0.00000 0.01655 0.01665 1.97553 D37 -2.68212 -0.00007 0.00000 -0.01610 -0.01609 -2.69821 D38 -1.65166 -0.00024 0.00000 -0.01904 -0.01919 -1.67085 D39 -2.16001 -0.00008 0.00000 -0.00145 -0.00141 -2.16142 D40 -3.08240 -0.00001 0.00000 -0.01005 -0.01006 -3.09246 D41 -2.05194 -0.00018 0.00000 -0.01299 -0.01315 -2.06509 D42 -2.56029 -0.00002 0.00000 0.00460 0.00462 -2.55567 D43 2.73863 0.00014 0.00000 -0.00786 -0.00770 2.73094 D44 -2.51409 -0.00003 0.00000 -0.01080 -0.01079 -2.52488 D45 -3.02244 0.00013 0.00000 0.00678 0.00698 -3.01546 D46 -1.43188 -0.00008 0.00000 -0.00324 -0.00326 -1.43514 D47 -2.46109 0.00005 0.00000 -0.00217 -0.00207 -2.46316 D48 -1.97122 -0.00006 0.00000 -0.01026 -0.01040 -1.98162 D49 2.68813 0.00005 0.00000 0.01291 0.01285 2.70099 D50 1.65893 0.00018 0.00000 0.01398 0.01405 1.67297 D51 2.14879 0.00007 0.00000 0.00589 0.00571 2.15451 D52 3.09989 -0.00006 0.00000 0.00013 0.00021 3.10010 D53 2.07069 0.00007 0.00000 0.00120 0.00140 2.07209 D54 2.56055 -0.00004 0.00000 -0.00688 -0.00693 2.55362 D55 -2.72163 -0.00017 0.00000 -0.00094 -0.00104 -2.72267 D56 2.53235 -0.00004 0.00000 0.00013 0.00015 2.53250 D57 3.02221 -0.00015 0.00000 -0.00795 -0.00818 3.01403 D58 -2.56373 0.00003 0.00000 0.00748 0.00757 -2.55616 D59 -3.02411 0.00015 0.00000 0.00812 0.00834 -3.01577 D60 1.95495 0.00009 0.00000 0.01872 0.01887 1.97382 D61 -2.16432 -0.00003 0.00000 0.00224 0.00234 -2.16198 D62 -3.08357 0.00002 0.00000 -0.00925 -0.00927 -3.09283 D63 2.73924 0.00013 0.00000 -0.00862 -0.00850 2.73074 D64 1.43511 0.00007 0.00000 0.00199 0.00203 1.43715 D65 -2.68416 -0.00005 0.00000 -0.01449 -0.01450 -2.69865 D66 -2.05562 -0.00010 0.00000 -0.00931 -0.00945 -2.06507 D67 -2.51600 0.00001 0.00000 -0.00867 -0.00869 -2.52468 D68 2.46306 -0.00004 0.00000 0.00193 0.00185 2.46491 D69 -1.65621 -0.00016 0.00000 -0.01455 -0.01468 -1.67089 D70 2.04371 0.00000 0.00000 -0.00768 -0.00782 2.03589 D71 0.90904 -0.00024 0.00000 -0.01148 -0.01152 0.89752 D72 2.55503 0.00001 0.00000 -0.00266 -0.00266 2.55236 D73 3.01800 -0.00012 0.00000 -0.00508 -0.00526 3.01274 D74 -1.97391 -0.00006 0.00000 -0.00932 -0.00942 -1.98333 D75 2.14385 0.00011 0.00000 0.00975 0.00959 2.15344 D76 3.09838 -0.00004 0.00000 0.00104 0.00110 3.09949 D77 -2.72183 -0.00017 0.00000 -0.00137 -0.00150 -2.72332 D78 -1.43055 -0.00011 0.00000 -0.00562 -0.00565 -1.43620 D79 2.68721 0.00005 0.00000 0.01345 0.01336 2.70056 D80 2.06595 0.00015 0.00000 0.00556 0.00577 2.07172 D81 2.52893 0.00002 0.00000 0.00314 0.00317 2.53210 D82 -2.46298 0.00009 0.00000 -0.00110 -0.00099 -2.46397 D83 1.65477 0.00025 0.00000 0.01797 0.01802 1.67279 D84 -2.02995 -0.00008 0.00000 -0.00087 -0.00090 -2.03085 D85 -0.91891 0.00022 0.00000 0.01529 0.01522 -0.90369 D86 0.42817 0.00007 0.00000 -0.00810 -0.00813 0.42004 D87 2.33187 0.00022 0.00000 0.01048 0.01034 2.34220 D88 -1.32712 -0.00066 0.00000 -0.05471 -0.05468 -1.38180 D89 0.07430 0.00013 0.00000 -0.00963 -0.00945 0.06485 D90 1.97799 0.00028 0.00000 0.00895 0.00902 1.98701 D91 -1.68100 -0.00060 0.00000 -0.05623 -0.05600 -1.73700 D92 -1.63323 0.00038 0.00000 0.02532 0.02526 -1.60797 D93 0.27047 0.00053 0.00000 0.04390 0.04373 0.31419 D94 2.89467 -0.00035 0.00000 -0.02129 -0.02129 2.87337 D95 1.22081 -0.00024 0.00000 -0.03436 -0.03419 1.18662 D96 3.12450 -0.00009 0.00000 -0.01578 -0.01572 3.10878 D97 -0.53449 -0.00097 0.00000 -0.08097 -0.08074 -0.61523 D98 -0.40886 -0.00008 0.00000 -0.00146 -0.00146 -0.41032 D99 -2.32161 -0.00026 0.00000 -0.01717 -0.01697 -2.33858 D100 1.33374 0.00064 0.00000 0.05238 0.05238 1.38613 D101 -0.05066 -0.00015 0.00000 -0.00253 -0.00272 -0.05338 D102 -1.96342 -0.00033 0.00000 -0.01824 -0.01822 -1.98164 D103 1.69194 0.00057 0.00000 0.05131 0.05113 1.74307 D104 1.64584 -0.00034 0.00000 -0.02988 -0.02992 1.61593 D105 -0.26691 -0.00052 0.00000 -0.04559 -0.04542 -0.31233 D106 -2.89474 0.00039 0.00000 0.02396 0.02393 -2.87081 D107 -1.20802 0.00028 0.00000 0.02979 0.02953 -1.17849 D108 -3.12078 0.00010 0.00000 0.01408 0.01402 -3.10675 D109 0.53458 0.00100 0.00000 0.08362 0.08338 0.61795 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.041715 0.001800 NO RMS Displacement 0.008125 0.001200 NO Predicted change in Energy=-8.349143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514895 0.760041 0.087010 2 1 0 -0.518126 -0.313749 0.024295 3 6 0 -1.722523 1.431201 -0.050343 4 1 0 -2.641952 0.887710 0.079033 5 1 0 -1.780111 2.460691 0.252527 6 6 0 0.686580 1.427024 -0.112056 7 1 0 1.608489 0.878124 -0.032808 8 1 0 0.765497 2.455023 0.190482 9 6 0 -0.572786 2.449623 -2.243048 10 1 0 -0.572796 3.523459 -2.181193 11 6 0 -1.772438 1.779370 -2.043937 12 1 0 -2.696519 2.324005 -2.125983 13 1 0 -1.846605 0.750006 -2.343292 14 6 0 0.636782 1.781934 -2.105413 15 1 0 1.554304 2.329151 -2.232640 16 1 0 0.698340 0.753265 -2.410656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075624 0.000000 3 C 1.388412 2.121554 0.000000 4 H 2.130900 2.440725 1.075858 0.000000 5 H 2.126118 3.056503 1.074661 1.801982 0.000000 6 C 1.388537 2.121367 2.409897 3.377352 2.699251 7 H 2.130037 2.438506 3.376661 4.251923 3.750806 8 H 2.126751 3.056370 2.701194 3.752279 2.546370 9 C 2.878751 3.574920 2.677131 3.480385 2.772300 10 H 3.575553 4.426209 3.199990 4.041930 2.917204 11 C 2.676076 3.198755 2.024384 2.461324 2.395414 12 H 3.478909 4.040648 2.460497 2.632112 2.552606 13 H 2.771267 2.915802 2.395211 2.553271 3.109524 14 C 2.679057 3.203335 3.148435 4.039992 3.444120 15 H 3.482021 4.046436 4.038109 5.003014 4.160730 16 H 2.776747 2.923576 3.448370 4.168235 4.018777 6 7 8 9 10 6 C 0.000000 7 H 1.075866 0.000000 8 H 1.074495 1.801972 0.000000 9 C 2.678215 3.480334 2.777246 0.000000 10 H 3.203498 4.046154 2.925308 1.075616 0.000000 11 C 3.146917 4.035784 3.448224 1.388541 2.121279 12 H 4.038049 5.000504 4.167580 2.130663 2.439659 13 H 3.442934 4.158416 4.018727 2.126349 3.056290 14 C 2.025318 2.461052 2.395986 1.388455 2.121728 15 H 2.462449 2.635844 2.551388 2.130524 2.439994 16 H 2.395340 2.549141 3.109085 2.126378 3.056536 11 12 13 14 15 11 C 0.000000 12 H 1.075771 0.000000 13 H 1.074572 1.801957 0.000000 14 C 2.410006 3.377153 2.699755 0.000000 15 H 3.377141 4.252164 3.751284 1.075862 0.000000 16 H 2.700393 3.751444 2.545839 1.074767 1.802161 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 -1.411764 -0.008981 -0.280233 2 1 0 -1.803661 -0.010651 -1.281923 3 6 0 -0.987267 1.198121 0.258650 4 1 0 -1.317407 2.117967 -0.191197 5 1 0 -0.831054 1.265021 1.319790 6 6 0 -0.971172 -1.211720 0.255800 7 1 0 -1.287247 -2.133841 -0.199476 8 1 0 -0.817445 -1.281311 1.316962 9 6 0 1.411850 0.010349 0.280160 10 1 0 1.804599 0.015243 1.281496 11 6 0 0.969822 1.211255 -0.258804 12 1 0 1.286690 2.135480 0.191403 13 1 0 0.812558 1.276154 -1.319823 14 6 0 0.988519 -1.198676 -0.255430 15 1 0 1.318294 -2.116561 0.198680 16 1 0 0.834741 -1.269587 -1.316772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959583 4.0259135 2.4716834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7483882970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619310123 A.U. after 11 cycles Convg = 0.2836D-08 -V/T = 2.0017 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 0.000237675 -0.000008985 0.000723795 2 1 -0.000038927 -0.000103776 -0.000113560 3 6 -0.000493566 0.000553182 -0.000376299 4 1 0.000005577 -0.000119291 -0.000122428 5 1 -0.000116246 -0.000344380 -0.000051160 6 6 0.000476872 0.000190961 -0.000277582 7 1 0.000058367 -0.000021684 -0.000036887 8 1 0.000032590 -0.000214513 -0.000115536 9 6 -0.000036440 0.000056963 -0.000749611 10 1 0.000053140 0.000109939 0.000136568 11 6 -0.000446671 -0.000437671 0.000409492 12 1 -0.000059851 0.000124670 0.000047905 13 1 -0.000110746 0.000294004 0.000032200 14 6 0.000328346 -0.000553586 0.000240364 15 1 0.000022513 0.000065515 0.000120477 16 1 0.000087368 0.000408654 0.000132263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749611 RMS 0.000282506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340772 RMS 0.000069545 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02227 0.00219 0.00612 0.00739 0.00773 Eigenvalues --- 0.00788 0.00883 0.00978 0.01109 0.01188 Eigenvalues --- 0.01196 0.01224 0.01283 0.01312 0.01442 Eigenvalues --- 0.01523 0.01638 0.01778 0.01874 0.02021 Eigenvalues --- 0.02985 0.03308 0.03573 0.04286 0.05344 Eigenvalues --- 0.06033 0.06087 0.07289 0.18817 0.23394 Eigenvalues --- 0.23889 0.26222 0.26361 0.28472 0.28850 Eigenvalues --- 0.28922 0.31387 0.31761 0.32019 0.33750 Eigenvalues --- 0.39053 0.39102 Eigenvectors required to have negative eigenvalues: R12 R21 R13 R24 R22 1 0.30232 -0.30118 0.22539 -0.22238 -0.19296 R15 D88 R20 D20 R5 1 0.19279 0.12470 -0.12230 0.12160 0.12023 RFO step: Lambda0=1.693465028D-07 Lambda=-2.32328561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209717 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00011 0.00000 0.00038 0.00038 2.03301 R2 2.62372 0.00034 0.00000 0.00168 0.00170 2.62542 R3 2.62396 0.00025 0.00000 0.00147 0.00147 2.62543 R4 5.44005 0.00007 0.00000 0.00160 0.00160 5.44165 R5 5.05705 0.00014 0.00000 0.00148 0.00147 5.05852 R6 5.23694 0.00013 0.00000 0.00973 0.00973 5.24666 R7 5.06268 0.00007 0.00000 -0.00286 -0.00286 5.05983 R8 5.24729 0.00004 0.00000 0.00147 0.00146 5.24875 R9 2.03308 0.00009 0.00000 0.00022 0.00022 2.03330 R10 2.03081 -0.00020 0.00000 -0.00081 -0.00080 2.03001 R11 5.05904 0.00008 0.00000 -0.00010 -0.00011 5.05894 R12 3.82553 -0.00011 0.00000 -0.00702 -0.00703 3.81850 R13 4.64967 -0.00006 0.00000 -0.00550 -0.00549 4.64417 R14 4.52629 -0.00010 0.00000 -0.00545 -0.00545 4.52084 R15 4.65123 -0.00011 0.00000 -0.00690 -0.00690 4.64433 R16 5.23889 0.00008 0.00000 0.00811 0.00810 5.24699 R17 4.52668 -0.00011 0.00000 -0.00599 -0.00600 4.52068 R18 2.03309 0.00007 0.00000 0.00012 0.00012 2.03322 R19 2.03050 -0.00014 0.00000 -0.00056 -0.00057 2.02993 R20 5.06109 0.00014 0.00000 -0.00184 -0.00184 5.05925 R21 3.82730 -0.00008 0.00000 -0.00757 -0.00757 3.81973 R22 4.65335 -0.00009 0.00000 -0.00823 -0.00822 4.64513 R23 4.52654 -0.00013 0.00000 -0.00464 -0.00464 4.52189 R24 4.65071 -0.00005 0.00000 -0.00598 -0.00598 4.64474 R25 5.24823 0.00008 0.00000 0.00037 0.00037 5.24860 R26 4.52776 -0.00009 0.00000 -0.00561 -0.00561 4.52215 R27 2.03262 0.00012 0.00000 0.00039 0.00039 2.03301 R28 2.62396 0.00029 0.00000 0.00149 0.00150 2.62547 R29 2.62380 0.00027 0.00000 0.00159 0.00160 2.62540 R30 2.03291 0.00013 0.00000 0.00021 0.00021 2.03313 R31 2.03065 -0.00017 0.00000 -0.00059 -0.00059 2.03006 R32 2.03308 0.00008 0.00000 0.00016 0.00016 2.03325 R33 2.03102 -0.00025 0.00000 -0.00098 -0.00098 2.03004 A1 2.06485 -0.00004 0.00000 -0.00182 -0.00182 2.06303 A2 2.06436 -0.00004 0.00000 -0.00141 -0.00142 2.06295 A3 2.13964 -0.00003 0.00000 -0.00229 -0.00229 2.13735 A4 1.90966 -0.00004 0.00000 -0.00040 -0.00041 1.90925 A5 1.51458 0.00001 0.00000 0.00020 0.00020 1.51477 A6 1.91173 -0.00004 0.00000 -0.00237 -0.00237 1.90935 A7 1.51720 0.00002 0.00000 -0.00218 -0.00218 1.51502 A8 2.10160 0.00005 0.00000 0.00116 0.00114 2.10274 A9 1.67957 0.00004 0.00000 -0.00038 -0.00039 1.67918 A10 1.86735 -0.00001 0.00000 -0.00105 -0.00105 1.86630 A11 1.68050 0.00007 0.00000 -0.00116 -0.00116 1.67935 A12 1.86692 0.00002 0.00000 -0.00062 -0.00062 1.86630 A13 0.77080 -0.00001 0.00000 -0.00041 -0.00040 0.77040 A14 0.77012 -0.00001 0.00000 0.00021 0.00022 0.77033 A15 0.93361 0.00010 0.00000 0.00105 0.00105 0.93466 A16 1.03560 0.00006 0.00000 0.00182 0.00182 1.03742 A17 1.03595 0.00006 0.00000 0.00140 0.00140 1.03735 A18 0.95345 0.00007 0.00000 0.00283 0.00283 0.95629 A19 2.07971 0.00002 0.00000 -0.00223 -0.00223 2.07748 A20 2.07352 -0.00006 0.00000 0.00133 0.00133 2.07484 A21 2.21826 0.00004 0.00000 0.00376 0.00374 2.22200 A22 1.98695 0.00003 0.00000 -0.00096 -0.00097 1.98599 A23 2.28854 0.00002 0.00000 -0.00053 -0.00054 2.28801 A24 1.51722 -0.00004 0.00000 0.00240 0.00242 1.51964 A25 1.49791 -0.00001 0.00000 -0.00408 -0.00407 1.49384 A26 1.43935 0.00004 0.00000 -0.00338 -0.00337 1.43598 A27 2.14060 0.00003 0.00000 0.00017 0.00014 2.14074 A28 0.85135 0.00009 0.00000 0.00025 0.00025 0.85160 A29 0.85841 0.00001 0.00000 0.00083 0.00084 0.85925 A30 0.75994 0.00001 0.00000 0.00062 0.00062 0.76055 A31 2.07811 0.00004 0.00000 -0.00111 -0.00111 2.07700 A32 2.07459 -0.00008 0.00000 0.00057 0.00057 2.07516 A33 2.21974 0.00002 0.00000 0.00231 0.00231 2.22205 A34 1.98716 0.00004 0.00000 -0.00098 -0.00099 1.98618 A35 2.28676 0.00003 0.00000 0.00081 0.00081 2.28758 A36 1.51916 -0.00003 0.00000 0.00067 0.00067 1.51983 A37 1.49369 0.00002 0.00000 -0.00070 -0.00070 1.49299 A38 1.43648 0.00003 0.00000 -0.00070 -0.00070 1.43578 A39 2.13997 -0.00001 0.00000 0.00080 0.00080 2.14077 A40 0.85078 0.00007 0.00000 0.00070 0.00070 0.85148 A41 0.85816 -0.00001 0.00000 0.00106 0.00106 0.85922 A42 0.75966 -0.00001 0.00000 0.00074 0.00074 0.76039 A43 0.77058 0.00000 0.00000 -0.00020 -0.00019 0.77039 A44 0.77019 -0.00001 0.00000 0.00015 0.00015 0.77034 A45 2.14052 -0.00003 0.00000 -0.00313 -0.00314 2.13738 A46 0.93353 0.00011 0.00000 0.00113 0.00113 0.93466 A47 1.03562 0.00007 0.00000 0.00180 0.00180 1.03742 A48 1.90994 -0.00004 0.00000 -0.00068 -0.00069 1.90925 A49 1.68103 0.00005 0.00000 -0.00148 -0.00148 1.67955 A50 1.03567 0.00007 0.00000 0.00172 0.00172 1.03739 A51 0.95338 0.00008 0.00000 0.00296 0.00296 0.95635 A52 1.51501 0.00001 0.00000 -0.00020 -0.00020 1.51482 A53 1.86719 0.00001 0.00000 -0.00065 -0.00065 1.86654 A54 1.91287 -0.00004 0.00000 -0.00346 -0.00346 1.90940 A55 1.67886 0.00006 0.00000 0.00018 0.00018 1.67904 A56 1.51845 0.00000 0.00000 -0.00337 -0.00338 1.51507 A57 1.86671 0.00001 0.00000 -0.00054 -0.00054 1.86616 A58 2.06423 -0.00003 0.00000 -0.00118 -0.00118 2.06305 A59 2.06508 -0.00003 0.00000 -0.00214 -0.00215 2.06293 A60 2.10170 0.00004 0.00000 0.00109 0.00108 2.10278 A61 0.85156 0.00008 0.00000 0.00014 0.00015 0.85171 A62 0.85852 0.00001 0.00000 0.00080 0.00080 0.85932 A63 2.28794 0.00004 0.00000 0.00011 0.00009 2.28803 A64 0.75977 0.00000 0.00000 0.00076 0.00076 0.76053 A65 2.21901 0.00002 0.00000 0.00323 0.00321 2.22222 A66 1.51650 -0.00003 0.00000 0.00308 0.00309 1.51960 A67 1.43929 0.00004 0.00000 -0.00319 -0.00318 1.43611 A68 1.49710 0.00000 0.00000 -0.00337 -0.00336 1.49373 A69 2.14042 0.00002 0.00000 0.00044 0.00041 2.14083 A70 2.07925 0.00002 0.00000 -0.00195 -0.00195 2.07730 A71 2.07382 -0.00007 0.00000 0.00090 0.00090 2.07472 A72 1.98716 0.00003 0.00000 -0.00100 -0.00101 1.98615 A73 0.85059 0.00007 0.00000 0.00080 0.00080 0.85139 A74 0.85804 0.00000 0.00000 0.00109 0.00109 0.85913 A75 2.28816 0.00000 0.00000 -0.00045 -0.00045 2.28771 A76 0.75973 0.00001 0.00000 0.00067 0.00067 0.76039 A77 2.21937 0.00003 0.00000 0.00245 0.00245 2.22181 A78 1.52043 -0.00005 0.00000 -0.00042 -0.00042 1.52002 A79 1.43546 0.00004 0.00000 0.00011 0.00011 1.43557 A80 1.49534 -0.00001 0.00000 -0.00209 -0.00209 1.49325 A81 2.13879 0.00003 0.00000 0.00174 0.00174 2.14053 A82 2.07903 0.00002 0.00000 -0.00181 -0.00180 2.07722 A83 2.07374 -0.00005 0.00000 0.00137 0.00137 2.07510 A84 1.98710 0.00002 0.00000 -0.00096 -0.00096 1.98614 D1 0.31547 0.00002 0.00000 0.00132 0.00131 0.31678 D2 2.87449 0.00000 0.00000 -0.00245 -0.00245 2.87203 D3 -1.60760 0.00003 0.00000 -0.00338 -0.00339 -1.61099 D4 3.10931 -0.00004 0.00000 -0.00561 -0.00562 3.10369 D5 -0.61486 -0.00006 0.00000 -0.00938 -0.00938 -0.62425 D6 1.18623 -0.00004 0.00000 -0.01030 -0.01032 1.17591 D7 2.34282 -0.00001 0.00000 -0.00248 -0.00248 2.34034 D8 -1.38135 -0.00003 0.00000 -0.00624 -0.00625 -1.38760 D9 0.41974 0.00000 0.00000 -0.00717 -0.00718 0.41256 D10 1.98740 0.00003 0.00000 -0.00254 -0.00254 1.98486 D11 -1.73677 0.00001 0.00000 -0.00630 -0.00630 -1.74308 D12 0.06432 0.00004 0.00000 -0.00723 -0.00724 0.05708 D13 -0.31178 -0.00002 0.00000 -0.00416 -0.00416 -0.31594 D14 -2.87027 -0.00004 0.00000 -0.00103 -0.00103 -2.87130 D15 1.61393 -0.00002 0.00000 -0.00224 -0.00224 1.61169 D16 -3.10571 0.00004 0.00000 0.00284 0.00285 -3.10286 D17 0.61899 0.00003 0.00000 0.00597 0.00597 0.62496 D18 -1.18000 0.00005 0.00000 0.00477 0.00477 -1.17523 D19 -2.33707 -0.00001 0.00000 -0.00238 -0.00237 -2.33944 D20 1.38763 -0.00002 0.00000 0.00075 0.00075 1.38838 D21 -0.41136 0.00000 0.00000 -0.00045 -0.00045 -0.41181 D22 -1.98016 -0.00003 0.00000 -0.00354 -0.00354 -1.98370 D23 1.74454 -0.00004 0.00000 -0.00041 -0.00041 1.74413 D24 -0.05445 -0.00003 0.00000 -0.00162 -0.00162 -0.05606 D25 2.42275 -0.00009 0.00000 -0.00289 -0.00289 2.41986 D26 -2.42182 0.00005 0.00000 0.00218 0.00218 -2.41963 D27 3.13804 0.00001 0.00000 0.00340 0.00339 3.14143 D28 1.70610 -0.00015 0.00000 -0.00780 -0.00779 1.69831 D29 -3.13847 -0.00001 0.00000 -0.00272 -0.00272 -3.14118 D30 2.42139 -0.00006 0.00000 -0.00151 -0.00151 2.41988 D31 -3.13848 -0.00001 0.00000 -0.00281 -0.00281 -3.14129 D32 -1.69986 0.00013 0.00000 0.00226 0.00226 -1.69760 D33 -2.42319 0.00008 0.00000 0.00347 0.00347 -2.41972 D34 1.43874 -0.00001 0.00000 -0.00354 -0.00354 1.43521 D35 2.46611 -0.00005 0.00000 -0.00293 -0.00293 2.46318 D36 1.97553 0.00003 0.00000 0.00719 0.00719 1.98273 D37 -2.69821 -0.00004 0.00000 -0.00584 -0.00584 -2.70405 D38 -1.67085 -0.00007 0.00000 -0.00523 -0.00523 -1.67608 D39 -2.16142 0.00001 0.00000 0.00490 0.00489 -2.15653 D40 -3.09246 -0.00001 0.00000 -0.00602 -0.00602 -3.09848 D41 -2.06509 -0.00005 0.00000 -0.00541 -0.00541 -2.07051 D42 -2.55567 0.00004 0.00000 0.00471 0.00471 -2.55096 D43 2.73094 0.00007 0.00000 -0.00506 -0.00506 2.72588 D44 -2.52488 0.00003 0.00000 -0.00445 -0.00445 -2.52933 D45 -3.01546 0.00012 0.00000 0.00568 0.00567 -3.00978 D46 -1.43514 0.00000 0.00000 0.00048 0.00048 -1.43467 D47 -2.46316 0.00002 0.00000 0.00047 0.00046 -2.46269 D48 -1.98162 -0.00003 0.00000 -0.00198 -0.00198 -1.98360 D49 2.70099 0.00004 0.00000 0.00356 0.00355 2.70454 D50 1.67297 0.00006 0.00000 0.00355 0.00354 1.67651 D51 2.15451 0.00001 0.00000 0.00110 0.00109 2.15560 D52 3.10010 0.00000 0.00000 -0.00088 -0.00087 3.09923 D53 2.07209 0.00002 0.00000 -0.00089 -0.00089 2.07120 D54 2.55362 -0.00003 0.00000 -0.00334 -0.00333 2.55029 D55 -2.72267 -0.00006 0.00000 -0.00224 -0.00224 -2.72491 D56 2.53250 -0.00004 0.00000 -0.00225 -0.00225 2.53025 D57 3.01403 -0.00009 0.00000 -0.00470 -0.00469 3.00934 D58 -2.55616 0.00005 0.00000 0.00511 0.00510 -2.55106 D59 -3.01577 0.00011 0.00000 0.00589 0.00589 -3.00988 D60 1.97382 0.00005 0.00000 0.00876 0.00875 1.98257 D61 -2.16198 0.00003 0.00000 0.00538 0.00537 -2.15661 D62 -3.09283 -0.00001 0.00000 -0.00565 -0.00565 -3.09848 D63 2.73074 0.00005 0.00000 -0.00487 -0.00486 2.72588 D64 1.43715 -0.00001 0.00000 -0.00200 -0.00200 1.43515 D65 -2.69865 -0.00003 0.00000 -0.00538 -0.00538 -2.70403 D66 -2.06507 -0.00003 0.00000 -0.00532 -0.00532 -2.07039 D67 -2.52468 0.00003 0.00000 -0.00453 -0.00453 -2.52922 D68 2.46491 -0.00003 0.00000 -0.00167 -0.00167 2.46324 D69 -1.67089 -0.00006 0.00000 -0.00505 -0.00505 -1.67594 D70 2.03589 0.00000 0.00000 -0.00579 -0.00579 2.03010 D71 0.89752 -0.00001 0.00000 0.00482 0.00482 0.90234 D72 2.55236 -0.00001 0.00000 -0.00228 -0.00227 2.55009 D73 3.01274 -0.00009 0.00000 -0.00367 -0.00367 3.00907 D74 -1.98333 -0.00001 0.00000 -0.00050 -0.00050 -1.98383 D75 2.15344 0.00001 0.00000 0.00198 0.00197 2.15541 D76 3.09949 0.00001 0.00000 -0.00036 -0.00035 3.09913 D77 -2.72332 -0.00006 0.00000 -0.00175 -0.00175 -2.72507 D78 -1.43620 0.00001 0.00000 0.00142 0.00142 -1.43479 D79 2.70056 0.00003 0.00000 0.00390 0.00389 2.70445 D80 2.07172 0.00005 0.00000 -0.00053 -0.00052 2.07119 D81 2.53210 -0.00003 0.00000 -0.00192 -0.00192 2.53018 D82 -2.46397 0.00005 0.00000 0.00125 0.00125 -2.46272 D83 1.67279 0.00007 0.00000 0.00373 0.00372 1.67651 D84 -2.03085 0.00002 0.00000 0.00148 0.00149 -2.02937 D85 -0.90369 0.00004 0.00000 0.00052 0.00052 -0.90318 D86 0.42004 0.00001 0.00000 -0.00735 -0.00737 0.41268 D87 2.34220 0.00001 0.00000 -0.00180 -0.00180 2.34040 D88 -1.38180 -0.00001 0.00000 -0.00592 -0.00592 -1.38773 D89 0.06485 0.00002 0.00000 -0.00763 -0.00764 0.05721 D90 1.98701 0.00003 0.00000 -0.00207 -0.00207 1.98494 D91 -1.73700 0.00001 0.00000 -0.00619 -0.00619 -1.74319 D92 -1.60797 0.00003 0.00000 -0.00287 -0.00288 -1.61085 D93 0.31419 0.00003 0.00000 0.00269 0.00268 0.31688 D94 2.87337 0.00002 0.00000 -0.00143 -0.00144 2.87194 D95 1.18662 -0.00004 0.00000 -0.01046 -0.01047 1.17615 D96 3.10878 -0.00003 0.00000 -0.00490 -0.00491 3.10387 D97 -0.61523 -0.00005 0.00000 -0.00902 -0.00903 -0.62426 D98 -0.41032 -0.00002 0.00000 -0.00131 -0.00131 -0.41163 D99 -2.33858 0.00001 0.00000 -0.00099 -0.00098 -2.33956 D100 1.38613 0.00001 0.00000 0.00190 0.00190 1.38803 D101 -0.05338 -0.00005 0.00000 -0.00255 -0.00255 -0.05593 D102 -1.98164 -0.00002 0.00000 -0.00222 -0.00222 -1.98386 D103 1.74307 -0.00002 0.00000 0.00066 0.00066 1.74373 D104 1.61593 -0.00005 0.00000 -0.00393 -0.00393 1.61200 D105 -0.31233 -0.00002 0.00000 -0.00360 -0.00360 -0.31593 D106 -2.87081 -0.00001 0.00000 -0.00072 -0.00072 -2.87153 D107 -1.17849 0.00002 0.00000 0.00347 0.00347 -1.17502 D108 -3.10675 0.00005 0.00000 0.00380 0.00380 -3.10295 D109 0.61795 0.00005 0.00000 0.00668 0.00668 0.62464 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012984 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-1.156579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513911 0.761683 0.088768 2 1 0 -0.516126 -0.312265 0.025310 3 6 0 -1.723556 1.430255 -0.052489 4 1 0 -2.640870 0.882575 0.075211 5 1 0 -1.786752 2.458429 0.252217 6 6 0 0.687804 1.428802 -0.113796 7 1 0 1.609424 0.879439 -0.033511 8 1 0 0.768168 2.456664 0.187761 9 6 0 -0.572404 2.447948 -2.244720 10 1 0 -0.570337 3.521896 -2.181287 11 6 0 -1.773935 1.780522 -2.041926 12 1 0 -2.695872 2.329171 -2.122828 13 1 0 -1.853476 0.752413 -2.343096 14 6 0 0.637447 1.779699 -2.103781 15 1 0 1.554421 2.327998 -2.231028 16 1 0 0.701218 0.751648 -2.408827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.389310 2.121395 0.000000 4 H 2.130436 2.438170 1.075977 0.000000 5 H 2.127390 3.056587 1.074235 1.801157 0.000000 6 C 1.389316 2.121348 2.412140 3.378485 2.705093 7 H 2.130110 2.437536 3.378241 4.251686 3.756177 8 H 2.127554 3.056595 2.705536 3.756590 2.555734 9 C 2.879596 3.574210 2.677074 3.480090 2.776589 10 H 3.574228 4.424116 3.199477 4.042884 2.921056 11 C 2.676855 3.199267 2.020665 2.457674 2.392241 12 H 3.479817 4.042644 2.457591 2.631928 2.546379 13 H 2.776415 2.920854 2.392327 2.546594 3.106540 14 C 2.677546 3.200011 3.147101 4.037351 3.447918 15 H 3.480343 4.043416 4.036967 5.000845 4.164967 16 H 2.777520 2.922133 3.448531 4.166191 4.022966 6 7 8 9 10 6 C 0.000000 7 H 1.075931 0.000000 8 H 1.074195 1.801197 0.000000 9 C 2.677241 3.479948 2.777440 0.000000 10 H 3.199762 4.043127 2.922106 1.075822 0.000000 11 C 3.146673 4.036434 3.448327 1.389337 2.121427 12 H 4.036848 5.000254 4.165891 2.130277 2.438013 13 H 3.447519 4.164372 4.022776 2.127360 3.056577 14 C 2.021312 2.457890 2.393018 1.389302 2.121320 15 H 2.458098 2.632570 2.546623 2.130249 2.437716 16 H 2.392882 2.546231 3.107062 2.127553 3.056616 11 12 13 14 15 11 C 0.000000 12 H 1.075885 0.000000 13 H 1.074262 1.801198 0.000000 14 C 2.412175 3.378357 2.705048 0.000000 15 H 3.378378 4.251670 3.756167 1.075948 0.000000 16 H 2.705472 3.756408 2.555540 1.074249 1.801235 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 -1.412723 -0.002737 -0.277954 2 1 0 -1.804042 -0.003489 -1.280086 3 6 0 -0.979646 1.204144 0.256895 4 1 0 -1.305425 2.123471 -0.197453 5 1 0 -0.825192 1.275928 1.317543 6 6 0 -0.974963 -1.207991 0.256768 7 1 0 -1.296811 -2.128206 -0.198477 8 1 0 -0.820781 -1.279803 1.317412 9 6 0 1.412695 0.002900 0.277971 10 1 0 1.804039 0.003799 1.280090 11 6 0 0.974594 1.207974 -0.256931 12 1 0 1.296710 2.128491 0.197403 13 1 0 0.819939 1.278973 -1.317628 14 6 0 0.980037 -1.204194 -0.256715 15 1 0 1.305670 -2.123169 0.198381 16 1 0 0.825931 -1.276561 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908743 4.0321013 2.4712823 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7443258342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322131 A.U. after 10 cycles Convg = 0.3568D-08 -V/T = 2.0017 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 0.000089821 0.000191704 -0.000070799 2 1 -0.000003440 -0.000009402 0.000029408 3 6 -0.000069591 0.000057398 -0.000069843 4 1 0.000009984 -0.000057835 -0.000045628 5 1 0.000044392 0.000001795 0.000032473 6 6 -0.000023624 -0.000127742 0.000026517 7 1 0.000043253 -0.000039429 -0.000030569 8 1 -0.000058254 0.000034104 -0.000013818 9 6 0.000077977 -0.000185630 0.000056651 10 1 -0.000008313 0.000012226 -0.000029596 11 6 0.000008425 -0.000075264 0.000041352 12 1 -0.000056623 0.000074484 0.000040214 13 1 0.000028243 0.000018096 -0.000022783 14 6 -0.000047004 0.000054137 0.000001342 15 1 0.000021882 0.000045248 0.000040443 16 1 -0.000057127 0.000006110 0.000014634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191704 RMS 0.000060583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067103 RMS 0.000012947 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02222 0.00206 0.00612 0.00677 0.00750 Eigenvalues --- 0.00779 0.00887 0.00978 0.01109 0.01187 Eigenvalues --- 0.01195 0.01224 0.01299 0.01319 0.01443 Eigenvalues --- 0.01531 0.01638 0.01777 0.01887 0.02014 Eigenvalues --- 0.02983 0.03307 0.03572 0.04295 0.05337 Eigenvalues --- 0.06024 0.06077 0.07286 0.18804 0.23386 Eigenvalues --- 0.23881 0.26217 0.26349 0.28465 0.28837 Eigenvalues --- 0.28909 0.31387 0.31756 0.32011 0.33740 Eigenvalues --- 0.39052 0.39101 Eigenvectors required to have negative eigenvalues: R12 R21 R13 R24 R15 1 0.30685 -0.29741 0.22894 -0.21907 0.19660 R22 D88 D20 R20 R5 1 -0.18875 0.12856 0.12097 -0.12059 0.12037 RFO step: Lambda0=9.660604893D-08 Lambda=-9.27828716D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042273 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R2 2.62542 0.00002 0.00000 -0.00009 -0.00009 2.62532 R3 2.62543 -0.00004 0.00000 -0.00011 -0.00011 2.62532 R4 5.44165 -0.00004 0.00000 -0.00151 -0.00151 5.44014 R5 5.05852 -0.00001 0.00000 -0.00024 -0.00024 5.05829 R6 5.24666 0.00000 0.00000 0.00122 0.00122 5.24789 R7 5.05983 -0.00003 0.00000 -0.00204 -0.00204 5.05779 R8 5.24875 -0.00003 0.00000 -0.00154 -0.00154 5.24721 R9 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R10 2.03001 -0.00001 0.00000 0.00009 0.00009 2.03011 R11 5.05894 -0.00002 0.00000 -0.00085 -0.00085 5.05808 R12 3.81850 -0.00002 0.00000 -0.00068 -0.00068 3.81782 R13 4.64417 0.00001 0.00000 -0.00133 -0.00133 4.64284 R14 4.52084 0.00000 0.00000 -0.00014 -0.00014 4.52070 R15 4.64433 -0.00001 0.00000 -0.00166 -0.00166 4.64267 R16 5.24699 -0.00001 0.00000 0.00078 0.00078 5.24777 R17 4.52068 0.00001 0.00000 0.00013 0.00013 4.52081 R18 2.03322 0.00003 0.00000 0.00013 0.00013 2.03334 R19 2.02993 0.00001 0.00000 0.00014 0.00014 2.03007 R20 5.05925 -0.00001 0.00000 -0.00135 -0.00135 5.05790 R21 3.81973 0.00000 0.00000 -0.00200 -0.00200 3.81772 R22 4.64513 0.00001 0.00000 -0.00248 -0.00248 4.64265 R23 4.52189 0.00000 0.00000 -0.00077 -0.00077 4.52112 R24 4.64474 0.00002 0.00000 -0.00215 -0.00215 4.64259 R25 5.24860 -0.00002 0.00000 -0.00132 -0.00132 5.24728 R26 4.52215 0.00000 0.00000 -0.00110 -0.00110 4.52105 R27 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R28 2.62547 0.00001 0.00000 -0.00017 -0.00017 2.62530 R29 2.62540 -0.00004 0.00000 -0.00006 -0.00006 2.62534 R30 2.03313 0.00007 0.00000 0.00021 0.00021 2.03334 R31 2.03006 -0.00002 0.00000 0.00003 0.00003 2.03009 R32 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R33 2.03004 -0.00001 0.00000 0.00009 0.00009 2.03012 A1 2.06303 -0.00001 0.00000 -0.00024 -0.00024 2.06279 A2 2.06295 -0.00001 0.00000 -0.00014 -0.00014 2.06280 A3 2.13735 0.00000 0.00000 0.00015 0.00015 2.13750 A4 1.90925 0.00000 0.00000 0.00032 0.00032 1.90956 A5 1.51477 0.00000 0.00000 0.00037 0.00037 1.51515 A6 1.90935 0.00000 0.00000 -0.00002 -0.00002 1.90934 A7 1.51502 0.00000 0.00000 -0.00015 -0.00015 1.51487 A8 2.10274 0.00002 0.00000 0.00040 0.00040 2.10315 A9 1.67918 0.00000 0.00000 0.00033 0.00033 1.67951 A10 1.86630 -0.00001 0.00000 0.00002 0.00002 1.86632 A11 1.67935 0.00001 0.00000 0.00008 0.00008 1.67943 A12 1.86630 0.00000 0.00000 0.00012 0.00012 1.86643 A13 0.77040 0.00000 0.00000 0.00000 0.00000 0.77040 A14 0.77033 -0.00001 0.00000 0.00010 0.00009 0.77043 A15 0.93466 0.00000 0.00000 0.00029 0.00029 0.93495 A16 1.03742 -0.00001 0.00000 0.00016 0.00016 1.03758 A17 1.03735 -0.00001 0.00000 0.00025 0.00025 1.03760 A18 0.95629 -0.00001 0.00000 0.00010 0.00010 0.95639 A19 2.07748 0.00000 0.00000 -0.00028 -0.00028 2.07720 A20 2.07484 -0.00003 0.00000 -0.00026 -0.00026 2.07458 A21 2.22200 0.00001 0.00000 0.00041 0.00041 2.22242 A22 1.98599 0.00002 0.00000 0.00057 0.00057 1.98656 A23 2.28801 0.00000 0.00000 -0.00062 -0.00062 2.28739 A24 1.51964 -0.00001 0.00000 -0.00004 -0.00004 1.51960 A25 1.49384 0.00000 0.00000 -0.00117 -0.00117 1.49267 A26 1.43598 0.00001 0.00000 -0.00023 -0.00023 1.43575 A27 2.14074 0.00001 0.00000 0.00034 0.00034 2.14108 A28 0.85160 0.00002 0.00000 0.00017 0.00017 0.85178 A29 0.85925 -0.00001 0.00000 0.00006 0.00006 0.85931 A30 0.76055 0.00001 0.00000 0.00028 0.00028 0.76083 A31 2.07700 0.00001 0.00000 0.00024 0.00024 2.07724 A32 2.07516 -0.00003 0.00000 -0.00061 -0.00061 2.07455 A33 2.22205 0.00000 0.00000 0.00019 0.00019 2.22224 A34 1.98618 0.00002 0.00000 0.00038 0.00038 1.98656 A35 2.28758 -0.00001 0.00000 -0.00013 -0.00013 2.28745 A36 1.51983 -0.00001 0.00000 -0.00045 -0.00045 1.51938 A37 1.49299 0.00001 0.00000 -0.00003 -0.00003 1.49296 A38 1.43578 0.00000 0.00000 0.00037 0.00037 1.43615 A39 2.14077 -0.00001 0.00000 0.00051 0.00051 2.14128 A40 0.85148 0.00000 0.00000 0.00032 0.00032 0.85181 A41 0.85922 -0.00002 0.00000 0.00006 0.00006 0.85928 A42 0.76039 0.00001 0.00000 0.00045 0.00045 0.76084 A43 0.77039 0.00000 0.00000 0.00001 0.00001 0.77040 A44 0.77034 -0.00001 0.00000 0.00008 0.00008 0.77042 A45 2.13738 0.00000 0.00000 0.00012 0.00012 2.13750 A46 0.93466 0.00000 0.00000 0.00030 0.00030 0.93496 A47 1.03742 0.00000 0.00000 0.00018 0.00018 1.03760 A48 1.90925 0.00000 0.00000 0.00036 0.00036 1.90961 A49 1.67955 0.00001 0.00000 -0.00016 -0.00016 1.67939 A50 1.03739 0.00000 0.00000 0.00021 0.00021 1.03760 A51 0.95635 -0.00001 0.00000 0.00006 0.00006 0.95641 A52 1.51482 0.00000 0.00000 0.00036 0.00036 1.51518 A53 1.86654 0.00000 0.00000 -0.00015 -0.00015 1.86639 A54 1.90940 0.00000 0.00000 -0.00010 -0.00010 1.90930 A55 1.67904 0.00000 0.00000 0.00055 0.00055 1.67959 A56 1.51507 0.00000 0.00000 -0.00021 -0.00021 1.51486 A57 1.86616 0.00000 0.00000 0.00025 0.00025 1.86641 A58 2.06305 -0.00001 0.00000 -0.00018 -0.00018 2.06287 A59 2.06293 0.00000 0.00000 -0.00018 -0.00018 2.06274 A60 2.10278 0.00001 0.00000 0.00037 0.00037 2.10315 A61 0.85171 0.00001 0.00000 0.00006 0.00006 0.85177 A62 0.85932 0.00000 0.00000 -0.00005 -0.00005 0.85927 A63 2.28803 0.00000 0.00000 -0.00056 -0.00056 2.28747 A64 0.76053 0.00001 0.00000 0.00032 0.00032 0.76085 A65 2.22222 0.00000 0.00000 0.00013 0.00013 2.22235 A66 1.51960 -0.00001 0.00000 0.00008 0.00009 1.51968 A67 1.43611 0.00001 0.00000 -0.00043 -0.00043 1.43567 A68 1.49373 0.00000 0.00000 -0.00095 -0.00095 1.49278 A69 2.14083 0.00001 0.00000 0.00018 0.00018 2.14101 A70 2.07730 0.00001 0.00000 -0.00010 -0.00010 2.07721 A71 2.07472 -0.00002 0.00000 -0.00009 -0.00009 2.07463 A72 1.98615 0.00001 0.00000 0.00038 0.00038 1.98653 A73 0.85139 0.00000 0.00000 0.00045 0.00045 0.85184 A74 0.85913 -0.00001 0.00000 0.00017 0.00017 0.85930 A75 2.28771 -0.00001 0.00000 -0.00021 -0.00021 2.28750 A76 0.76039 0.00001 0.00000 0.00044 0.00044 0.76084 A77 2.22181 0.00001 0.00000 0.00049 0.00049 2.22231 A78 1.52002 -0.00001 0.00000 -0.00060 -0.00060 1.51942 A79 1.43557 0.00000 0.00000 0.00063 0.00063 1.43619 A80 1.49325 0.00000 0.00000 -0.00027 -0.00027 1.49298 A81 2.14053 0.00000 0.00000 0.00078 0.00078 2.14131 A82 2.07722 0.00001 0.00000 -0.00005 -0.00005 2.07717 A83 2.07510 -0.00002 0.00000 -0.00059 -0.00059 2.07451 A84 1.98614 0.00002 0.00000 0.00046 0.00046 1.98660 D1 0.31678 -0.00001 0.00000 -0.00134 -0.00134 0.31544 D2 2.87203 -0.00001 0.00000 -0.00109 -0.00109 2.87094 D3 -1.61099 -0.00001 0.00000 -0.00136 -0.00136 -1.61235 D4 3.10369 -0.00001 0.00000 -0.00131 -0.00131 3.10238 D5 -0.62425 -0.00001 0.00000 -0.00106 -0.00106 -0.62531 D6 1.17591 -0.00001 0.00000 -0.00133 -0.00133 1.17459 D7 2.34034 -0.00001 0.00000 -0.00124 -0.00124 2.33910 D8 -1.38760 -0.00001 0.00000 -0.00099 -0.00099 -1.38859 D9 0.41256 -0.00001 0.00000 -0.00125 -0.00125 0.41131 D10 1.98486 -0.00001 0.00000 -0.00159 -0.00159 1.98327 D11 -1.74308 -0.00001 0.00000 -0.00134 -0.00134 -1.74442 D12 0.05708 -0.00001 0.00000 -0.00161 -0.00161 0.05548 D13 -0.31594 0.00001 0.00000 0.00034 0.00034 -0.31560 D14 -2.87130 0.00000 0.00000 0.00019 0.00019 -2.87111 D15 1.61169 0.00002 0.00000 0.00006 0.00006 1.61175 D16 -3.10286 0.00001 0.00000 0.00033 0.00033 -3.10254 D17 0.62496 0.00000 0.00000 0.00018 0.00018 0.62514 D18 -1.17523 0.00002 0.00000 0.00005 0.00005 -1.17518 D19 -2.33944 0.00001 0.00000 -0.00004 -0.00004 -2.33948 D20 1.38838 0.00000 0.00000 -0.00018 -0.00018 1.38820 D21 -0.41181 0.00002 0.00000 -0.00032 -0.00032 -0.41213 D22 -1.98370 0.00001 0.00000 -0.00012 -0.00012 -1.98382 D23 1.74413 0.00000 0.00000 -0.00027 -0.00027 1.74386 D24 -0.05606 0.00002 0.00000 -0.00040 -0.00040 -0.05646 D25 2.41986 0.00000 0.00000 -0.00012 -0.00012 2.41974 D26 -2.41963 -0.00001 0.00000 -0.00011 -0.00011 -2.41974 D27 3.14143 0.00000 0.00000 0.00055 0.00055 -3.14120 D28 1.69831 0.00000 0.00000 -0.00073 -0.00073 1.69758 D29 -3.14118 -0.00001 0.00000 -0.00072 -0.00072 3.14129 D30 2.41988 0.00000 0.00000 -0.00005 -0.00005 2.41983 D31 -3.14129 -0.00001 0.00000 -0.00064 -0.00064 3.14126 D32 -1.69760 -0.00002 0.00000 -0.00062 -0.00062 -1.69822 D33 -2.41972 -0.00001 0.00000 0.00004 0.00004 -2.41968 D34 1.43521 -0.00001 0.00000 -0.00100 -0.00100 1.43421 D35 2.46318 0.00000 0.00000 -0.00055 -0.00055 2.46263 D36 1.98273 0.00000 0.00000 0.00123 0.00123 1.98396 D37 -2.70405 -0.00001 0.00000 -0.00101 -0.00101 -2.70506 D38 -1.67608 0.00000 0.00000 -0.00056 -0.00056 -1.67664 D39 -2.15653 0.00000 0.00000 0.00123 0.00123 -2.15530 D40 -3.09848 0.00000 0.00000 -0.00117 -0.00117 -3.09965 D41 -2.07051 0.00000 0.00000 -0.00072 -0.00072 -2.07123 D42 -2.55096 0.00001 0.00000 0.00106 0.00106 -2.54990 D43 2.72588 -0.00001 0.00000 -0.00133 -0.00133 2.72455 D44 -2.52933 0.00000 0.00000 -0.00088 -0.00088 -2.53021 D45 -3.00978 0.00001 0.00000 0.00090 0.00090 -3.00888 D46 -1.43467 0.00001 0.00000 0.00023 0.00023 -1.43443 D47 -2.46269 -0.00001 0.00000 -0.00009 -0.00009 -2.46278 D48 -1.98360 0.00000 0.00000 0.00020 0.00020 -1.98340 D49 2.70454 0.00002 0.00000 0.00035 0.00035 2.70489 D50 1.67651 0.00000 0.00000 0.00002 0.00002 1.67654 D51 2.15560 0.00001 0.00000 0.00032 0.00032 2.15592 D52 3.09923 0.00002 0.00000 -0.00024 -0.00024 3.09899 D53 2.07120 0.00000 0.00000 -0.00057 -0.00057 2.07064 D54 2.55029 0.00001 0.00000 -0.00027 -0.00027 2.55002 D55 -2.72491 0.00002 0.00000 -0.00039 -0.00039 -2.72530 D56 2.53025 0.00000 0.00000 -0.00071 -0.00071 2.52954 D57 3.00934 0.00000 0.00000 -0.00042 -0.00042 3.00892 D58 -2.55106 0.00002 0.00000 0.00117 0.00117 -2.54989 D59 -3.00988 0.00001 0.00000 0.00104 0.00104 -3.00884 D60 1.98257 0.00001 0.00000 0.00147 0.00147 1.98404 D61 -2.15661 0.00001 0.00000 0.00132 0.00132 -2.15529 D62 -3.09848 -0.00001 0.00000 -0.00115 -0.00115 -3.09963 D63 2.72588 -0.00002 0.00000 -0.00127 -0.00127 2.72461 D64 1.43515 -0.00002 0.00000 -0.00084 -0.00084 1.43431 D65 -2.70403 -0.00002 0.00000 -0.00099 -0.00099 -2.70502 D66 -2.07039 0.00001 0.00000 -0.00086 -0.00086 -2.07125 D67 -2.52922 0.00000 0.00000 -0.00099 -0.00099 -2.53020 D68 2.46324 0.00000 0.00000 -0.00056 -0.00056 2.46268 D69 -1.67594 0.00000 0.00000 -0.00071 -0.00071 -1.67665 D70 2.03010 0.00000 0.00000 -0.00086 -0.00086 2.02923 D71 0.90234 -0.00002 0.00000 0.00055 0.00055 0.90290 D72 2.55009 0.00001 0.00000 -0.00005 -0.00005 2.55004 D73 3.00907 0.00001 0.00000 -0.00011 -0.00011 3.00896 D74 -1.98383 0.00000 0.00000 0.00054 0.00054 -1.98329 D75 2.15541 0.00001 0.00000 0.00051 0.00051 2.15592 D76 3.09913 0.00002 0.00000 -0.00016 -0.00016 3.09897 D77 -2.72507 0.00002 0.00000 -0.00022 -0.00022 -2.72530 D78 -1.43479 0.00001 0.00000 0.00042 0.00042 -1.43436 D79 2.70445 0.00002 0.00000 0.00040 0.00040 2.70485 D80 2.07119 0.00000 0.00000 -0.00061 -0.00061 2.07059 D81 2.53018 0.00000 0.00000 -0.00067 -0.00067 2.52951 D82 -2.46272 -0.00001 0.00000 -0.00002 -0.00002 -2.46275 D83 1.67651 0.00000 0.00000 -0.00005 -0.00005 1.67646 D84 -2.02937 0.00000 0.00000 -0.00044 -0.00044 -2.02980 D85 -0.90318 0.00001 0.00000 0.00084 0.00084 -0.90234 D86 0.41268 -0.00001 0.00000 -0.00138 -0.00138 0.41130 D87 2.34040 -0.00001 0.00000 -0.00123 -0.00123 2.33917 D88 -1.38773 0.00000 0.00000 -0.00076 -0.00076 -1.38848 D89 0.05721 -0.00001 0.00000 -0.00172 -0.00172 0.05549 D90 1.98494 -0.00002 0.00000 -0.00158 -0.00158 1.98336 D91 -1.74319 -0.00001 0.00000 -0.00110 -0.00110 -1.74429 D92 -1.61085 -0.00001 0.00000 -0.00154 -0.00154 -1.61239 D93 0.31688 -0.00001 0.00000 -0.00140 -0.00140 0.31548 D94 2.87194 -0.00001 0.00000 -0.00092 -0.00092 2.87101 D95 1.17615 -0.00001 0.00000 -0.00156 -0.00156 1.17459 D96 3.10387 -0.00001 0.00000 -0.00142 -0.00142 3.10245 D97 -0.62426 -0.00001 0.00000 -0.00094 -0.00094 -0.62519 D98 -0.41163 0.00001 0.00000 -0.00054 -0.00054 -0.41217 D99 -2.33956 0.00001 0.00000 0.00000 0.00000 -2.33956 D100 1.38803 0.00000 0.00000 0.00020 0.00020 1.38822 D101 -0.05593 0.00002 0.00000 -0.00057 -0.00057 -0.05650 D102 -1.98386 0.00001 0.00000 -0.00002 -0.00002 -1.98388 D103 1.74373 0.00001 0.00000 0.00017 0.00017 1.74390 D104 1.61200 0.00001 0.00000 -0.00028 -0.00028 1.61171 D105 -0.31593 0.00001 0.00000 0.00026 0.00026 -0.31567 D106 -2.87153 0.00000 0.00000 0.00046 0.00046 -2.87107 D107 -1.17502 0.00001 0.00000 -0.00027 -0.00027 -1.17529 D108 -3.10295 0.00001 0.00000 0.00028 0.00028 -3.10267 D109 0.62464 0.00000 0.00000 0.00047 0.00047 0.62511 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002302 0.001800 NO RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-4.156201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513667 0.762142 0.088604 2 1 0 -0.515676 -0.311865 0.025513 3 6 0 -1.723570 1.430113 -0.052810 4 1 0 -2.640503 0.881551 0.073993 5 1 0 -1.787195 2.458119 0.252549 6 6 0 0.687975 1.429216 -0.114145 7 1 0 1.609793 0.880040 -0.033973 8 1 0 0.767719 2.457200 0.187427 9 6 0 -0.572280 2.447472 -2.244570 10 1 0 -0.569914 3.521480 -2.181489 11 6 0 -1.774091 1.780728 -2.041817 12 1 0 -2.695735 2.330208 -2.121872 13 1 0 -1.854229 0.752786 -2.343447 14 6 0 0.637450 1.779161 -2.103217 15 1 0 1.554508 2.327439 -2.230299 16 1 0 0.700661 0.751088 -2.408469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389262 2.121233 0.000000 4 H 2.130236 2.437515 1.075994 0.000000 5 H 2.127226 3.056324 1.074285 1.801550 0.000000 6 C 1.389258 2.121236 2.412325 3.378475 2.705471 7 H 2.130260 2.437580 3.378498 4.251668 3.756589 8 H 2.127190 3.056311 2.705392 3.756530 2.555745 9 C 2.878797 3.573573 2.676622 3.479280 2.777001 10 H 3.573573 4.423610 3.199377 4.042741 2.921823 11 C 2.676730 3.199439 2.020306 2.456795 2.392310 12 H 3.479434 4.042829 2.456888 2.631251 2.545522 13 H 2.777061 2.921845 2.392251 2.545354 3.106743 14 C 2.676467 3.198997 3.146494 4.036201 3.448118 15 H 3.479197 4.042311 4.036391 4.999847 4.165164 16 H 2.776705 2.921235 3.447768 4.164495 4.022984 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074269 1.801538 0.000000 9 C 2.676527 3.479228 2.776743 0.000000 10 H 3.199025 4.042296 2.921252 1.075861 0.000000 11 C 3.146625 4.036502 3.447890 1.389247 2.121265 12 H 4.036366 4.999989 4.164674 2.130227 2.437580 13 H 3.448209 4.165252 4.023054 2.127236 3.056364 14 C 2.020253 2.456754 2.392437 1.389269 2.121209 15 H 2.456785 2.630945 2.545834 2.130220 2.437475 16 H 2.392476 2.545856 3.107087 2.127196 3.056297 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074276 1.801524 0.000000 14 C 2.412323 3.378480 2.705480 0.000000 15 H 3.378460 4.251627 3.756571 1.075990 0.000000 16 H 2.705363 3.756497 2.555718 1.074294 1.801577 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 -1.412364 0.000776 -0.277716 2 1 0 -1.803960 0.000883 -1.279777 3 6 0 -0.976264 1.206754 0.256589 4 1 0 -1.299149 2.126541 -0.198933 5 1 0 -0.822365 1.278548 1.317367 6 6 0 -0.977667 -1.205570 0.256892 7 1 0 -1.301719 -2.125125 -0.198280 8 1 0 -0.823712 -1.277196 1.317657 9 6 0 1.412340 -0.000901 0.277731 10 1 0 1.803937 -0.001365 1.279793 11 6 0 0.977782 1.205615 -0.256577 12 1 0 1.301849 2.124999 0.198922 13 1 0 0.823906 1.277632 -1.317333 14 6 0 0.976156 -1.206707 -0.256910 15 1 0 1.299174 -2.126627 0.198239 16 1 0 0.822142 -1.278085 -1.317709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906946 4.0343437 2.4719374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664583650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322411 A.U. after 10 cycles Convg = 0.5164D-08 -V/T = 2.0017 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 -0.000024282 -0.000070737 0.000011153 2 1 0.000001451 0.000004080 -0.000001003 3 6 0.000010700 0.000033138 0.000028814 4 1 0.000010677 -0.000002687 0.000021269 5 1 -0.000013888 -0.000024122 -0.000022976 6 6 0.000002168 0.000016208 -0.000009206 7 1 -0.000013825 -0.000004467 0.000021754 8 1 0.000016619 -0.000010684 -0.000025646 9 6 0.000003342 0.000065461 -0.000018625 10 1 -0.000008598 -0.000004804 0.000000127 11 6 0.000006560 -0.000028027 -0.000014208 12 1 0.000009842 0.000004428 -0.000013813 13 1 -0.000006956 0.000018914 0.000016116 14 6 -0.000010886 -0.000026951 -0.000008359 15 1 -0.000005001 0.000001358 -0.000017539 16 1 0.000022078 0.000028890 0.000032140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070737 RMS 0.000021452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016900 RMS 0.000004816 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02246 0.00140 0.00605 0.00615 0.00778 Eigenvalues --- 0.00827 0.00884 0.00978 0.01109 0.01188 Eigenvalues --- 0.01199 0.01224 0.01296 0.01349 0.01456 Eigenvalues --- 0.01524 0.01639 0.01771 0.01955 0.02008 Eigenvalues --- 0.02979 0.03307 0.03572 0.04311 0.05342 Eigenvalues --- 0.06023 0.06077 0.07408 0.18806 0.23384 Eigenvalues --- 0.23880 0.26216 0.26348 0.28462 0.28831 Eigenvalues --- 0.28907 0.31387 0.31757 0.32011 0.33741 Eigenvalues --- 0.39053 0.39101 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R24 R15 1 -0.30311 0.30185 0.22420 -0.22207 0.19390 R22 D88 R20 D20 R5 1 -0.19231 0.12392 -0.12302 0.12096 0.11898 RFO step: Lambda0=1.508227434D-09 Lambda=-1.53972023D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015687 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62532 -0.00001 0.00000 0.00004 0.00004 2.62536 R3 2.62532 0.00001 0.00000 0.00006 0.00006 2.62538 R4 5.44014 0.00002 0.00000 0.00052 0.00052 5.44065 R5 5.05829 0.00000 0.00000 0.00022 0.00022 5.05851 R6 5.24789 0.00000 0.00000 0.00021 0.00021 5.24810 R7 5.05779 0.00001 0.00000 0.00043 0.00043 5.05822 R8 5.24721 0.00000 0.00000 -0.00013 -0.00013 5.24708 R9 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03334 R10 2.03011 -0.00001 0.00000 -0.00012 -0.00012 2.02999 R11 5.05808 0.00001 0.00000 0.00050 0.00050 5.05858 R12 3.81782 0.00001 0.00000 0.00011 0.00011 3.81793 R13 4.64284 0.00001 0.00000 0.00038 0.00038 4.64323 R14 4.52070 0.00000 0.00000 -0.00017 -0.00017 4.52053 R15 4.64267 0.00001 0.00000 0.00071 0.00071 4.64338 R16 5.24777 0.00000 0.00000 0.00037 0.00037 5.24814 R17 4.52081 -0.00001 0.00000 -0.00035 -0.00035 4.52046 R18 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R19 2.03007 0.00000 0.00000 -0.00009 -0.00009 2.02998 R20 5.05790 0.00000 0.00000 0.00024 0.00024 5.05814 R21 3.81772 0.00000 0.00000 0.00018 0.00018 3.81791 R22 4.64265 0.00000 0.00000 0.00065 0.00065 4.64331 R23 4.52112 -0.00002 0.00000 -0.00065 -0.00065 4.52048 R24 4.64259 0.00000 0.00000 0.00072 0.00072 4.64332 R25 5.24728 0.00000 0.00000 -0.00032 -0.00032 5.24696 R26 4.52105 -0.00001 0.00000 -0.00060 -0.00060 4.52045 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.62530 0.00000 0.00000 0.00008 0.00008 2.62538 R29 2.62534 0.00000 0.00000 0.00003 0.00003 2.62537 R30 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R31 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03001 R32 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R33 2.03012 -0.00001 0.00000 -0.00015 -0.00015 2.02997 A1 2.06279 0.00000 0.00000 0.00003 0.00003 2.06283 A2 2.06280 0.00000 0.00000 0.00000 0.00000 2.06280 A3 2.13750 0.00000 0.00000 0.00023 0.00023 2.13773 A4 1.90956 0.00000 0.00000 0.00028 0.00028 1.90984 A5 1.51515 0.00000 0.00000 0.00031 0.00031 1.51545 A6 1.90934 0.00000 0.00000 0.00021 0.00021 1.90954 A7 1.51487 0.00000 0.00000 0.00023 0.00023 1.51511 A8 2.10315 -0.00001 0.00000 0.00001 0.00001 2.10316 A9 1.67951 0.00000 0.00000 -0.00003 -0.00003 1.67949 A10 1.86632 0.00000 0.00000 0.00007 0.00007 1.86639 A11 1.67943 -0.00001 0.00000 -0.00011 -0.00011 1.67932 A12 1.86643 0.00000 0.00000 -0.00006 -0.00006 1.86637 A13 0.77040 0.00000 0.00000 -0.00003 -0.00003 0.77037 A14 0.77043 0.00000 0.00000 0.00002 0.00002 0.77044 A15 0.93495 0.00000 0.00000 -0.00005 -0.00005 0.93490 A16 1.03758 0.00000 0.00000 0.00010 0.00010 1.03767 A17 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A18 0.95639 0.00000 0.00000 0.00019 0.00019 0.95658 A19 2.07720 -0.00001 0.00000 -0.00026 -0.00026 2.07693 A20 2.07458 0.00001 0.00000 0.00022 0.00022 2.07480 A21 2.22242 0.00000 0.00000 -0.00001 -0.00001 2.22240 A22 1.98656 0.00000 0.00000 -0.00006 -0.00006 1.98650 A23 2.28739 0.00000 0.00000 0.00030 0.00030 2.28769 A24 1.51960 0.00001 0.00000 0.00052 0.00052 1.52011 A25 1.49267 0.00000 0.00000 0.00019 0.00019 1.49286 A26 1.43575 -0.00001 0.00000 -0.00034 -0.00034 1.43542 A27 2.14108 -0.00001 0.00000 -0.00025 -0.00025 2.14083 A28 0.85178 0.00000 0.00000 -0.00013 -0.00013 0.85164 A29 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A30 0.76083 0.00000 0.00000 -0.00004 -0.00004 0.76079 A31 2.07724 -0.00001 0.00000 -0.00024 -0.00024 2.07700 A32 2.07455 0.00001 0.00000 0.00026 0.00026 2.07481 A33 2.22224 0.00000 0.00000 0.00003 0.00003 2.22227 A34 1.98656 0.00000 0.00000 -0.00006 -0.00006 1.98650 A35 2.28745 0.00000 0.00000 0.00032 0.00032 2.28777 A36 1.51938 0.00001 0.00000 0.00042 0.00042 1.51981 A37 1.49296 0.00000 0.00000 0.00017 0.00017 1.49314 A38 1.43615 -0.00001 0.00000 -0.00043 -0.00042 1.43573 A39 2.14128 -0.00001 0.00000 -0.00039 -0.00039 2.14090 A40 0.85181 0.00000 0.00000 -0.00011 -0.00011 0.85170 A41 0.85928 0.00000 0.00000 0.00008 0.00008 0.85936 A42 0.76084 0.00000 0.00000 -0.00007 -0.00007 0.76077 A43 0.77040 0.00000 0.00000 -0.00003 -0.00003 0.77037 A44 0.77042 0.00000 0.00000 0.00004 0.00004 0.77045 A45 2.13750 0.00000 0.00000 0.00019 0.00019 2.13769 A46 0.93496 0.00000 0.00000 -0.00005 -0.00005 0.93491 A47 1.03760 0.00000 0.00000 0.00008 0.00008 1.03768 A48 1.90961 0.00000 0.00000 0.00020 0.00020 1.90981 A49 1.67939 -0.00001 0.00000 -0.00005 -0.00005 1.67934 A50 1.03760 0.00000 0.00000 0.00003 0.00003 1.03763 A51 0.95641 0.00000 0.00000 0.00020 0.00020 0.95661 A52 1.51518 0.00000 0.00000 0.00025 0.00025 1.51543 A53 1.86639 0.00000 0.00000 0.00002 0.00002 1.86641 A54 1.90930 0.00000 0.00000 0.00022 0.00022 1.90952 A55 1.67959 -0.00001 0.00000 -0.00012 -0.00012 1.67946 A56 1.51486 0.00000 0.00000 0.00022 0.00022 1.51507 A57 1.86641 0.00000 0.00000 -0.00003 -0.00003 1.86638 A58 2.06287 0.00000 0.00000 -0.00004 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0.00000 -0.00008 -0.00008 2.22223 A78 1.51942 0.00001 0.00000 0.00039 0.00039 1.51980 A79 1.43619 -0.00001 0.00000 -0.00045 -0.00045 1.43574 A80 1.49298 0.00000 0.00000 0.00015 0.00015 1.49313 A81 2.14131 -0.00001 0.00000 -0.00039 -0.00039 2.14092 A82 2.07717 -0.00001 0.00000 -0.00015 -0.00015 2.07702 A83 2.07451 0.00001 0.00000 0.00031 0.00031 2.07482 A84 1.98660 -0.00001 0.00000 -0.00011 -0.00011 1.98649 D1 0.31544 0.00000 0.00000 0.00001 0.00001 0.31546 D2 2.87094 0.00000 0.00000 -0.00020 -0.00020 2.87074 D3 -1.61235 0.00000 0.00000 -0.00050 -0.00050 -1.61285 D4 3.10238 0.00000 0.00000 0.00015 0.00015 3.10253 D5 -0.62531 0.00000 0.00000 -0.00007 -0.00007 -0.62538 D6 1.17459 0.00000 0.00000 -0.00037 -0.00037 1.17422 D7 2.33910 0.00000 0.00000 0.00026 0.00026 2.33936 D8 -1.38859 0.00000 0.00000 0.00004 0.00004 -1.38855 D9 0.41131 0.00000 0.00000 -0.00026 -0.00026 0.41105 D10 1.98327 0.00001 0.00000 0.00035 0.00035 1.98361 D11 -1.74442 0.00001 0.00000 0.00013 0.00013 -1.74429 D12 0.05548 0.00001 0.00000 -0.00017 -0.00017 0.05531 D13 -0.31560 0.00000 0.00000 -0.00014 -0.00014 -0.31574 D14 -2.87111 0.00000 0.00000 -0.00007 -0.00007 -2.87118 D15 1.61175 0.00000 0.00000 0.00029 0.00029 1.61204 D16 -3.10254 -0.00001 0.00000 -0.00028 -0.00028 -3.10282 D17 0.62514 0.00000 0.00000 -0.00021 -0.00021 0.62494 D18 -1.17518 0.00000 0.00000 0.00016 0.00016 -1.17503 D19 -2.33948 0.00000 0.00000 -0.00040 -0.00040 -2.33988 D20 1.38820 0.00000 0.00000 -0.00033 -0.00033 1.38787 D21 -0.41213 0.00000 0.00000 0.00003 0.00003 -0.41209 D22 -1.98382 -0.00001 0.00000 -0.00047 -0.00047 -1.98428 D23 1.74386 0.00000 0.00000 -0.00040 -0.00040 1.74347 D24 -0.05646 -0.00001 0.00000 -0.00003 -0.00003 -0.05650 D25 2.41974 0.00000 0.00000 -0.00012 -0.00012 2.41961 D26 -2.41974 0.00000 0.00000 0.00021 0.00021 -2.41953 D27 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14118 D28 1.69758 0.00000 0.00000 -0.00034 -0.00034 1.69724 D29 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D30 2.41983 0.00000 0.00000 -0.00019 -0.00019 2.41964 D31 3.14126 0.00000 0.00000 0.00000 0.00000 3.14125 D32 -1.69822 0.00001 0.00000 0.00033 0.00033 -1.69789 D33 -2.41968 0.00000 0.00000 0.00014 0.00014 -2.41954 D34 1.43421 0.00000 0.00000 -0.00018 -0.00018 1.43403 D35 2.46263 0.00000 0.00000 -0.00025 -0.00025 2.46238 D36 1.98396 0.00000 0.00000 0.00016 0.00016 1.98413 D37 -2.70506 0.00000 0.00000 -0.00014 -0.00014 -2.70520 D38 -1.67664 0.00000 0.00000 -0.00020 -0.00020 -1.67684 D39 -2.15530 0.00000 0.00000 0.00021 0.00021 -2.15509 D40 -3.09965 0.00000 0.00000 -0.00012 -0.00012 -3.09978 D41 -2.07123 0.00000 0.00000 -0.00019 -0.00019 -2.07142 D42 -2.54990 0.00000 0.00000 0.00022 0.00022 -2.54967 D43 2.72455 0.00001 0.00000 -0.00003 -0.00003 2.72452 D44 -2.53021 0.00000 0.00000 -0.00009 -0.00009 -2.53030 D45 -3.00888 0.00001 0.00000 0.00032 0.00032 -3.00856 D46 -1.43443 0.00000 0.00000 0.00016 0.00016 -1.43428 D47 -2.46278 0.00000 0.00000 0.00019 0.00019 -2.46259 D48 -1.98340 0.00000 0.00000 0.00009 0.00009 -1.98331 D49 2.70489 -0.00001 0.00000 0.00006 0.00006 2.70494 D50 1.67654 0.00000 0.00000 0.00009 0.00009 1.67663 D51 2.15592 -0.00001 0.00000 -0.00001 -0.00001 2.15590 D52 3.09899 0.00000 0.00000 -0.00004 -0.00004 3.09894 D53 2.07064 0.00000 0.00000 -0.00001 -0.00001 2.07063 D54 2.55002 0.00000 0.00000 -0.00011 -0.00011 2.54991 D55 -2.72530 0.00000 0.00000 -0.00010 -0.00010 -2.72539 D56 2.52954 0.00000 0.00000 -0.00006 -0.00006 2.52948 D57 3.00892 0.00000 0.00000 -0.00016 -0.00016 3.00875 D58 -2.54989 0.00000 0.00000 0.00026 0.00026 -2.54963 D59 -3.00884 0.00000 0.00000 0.00031 0.00031 -3.00853 D60 1.98404 0.00000 0.00000 0.00014 0.00014 1.98418 D61 -2.15529 0.00000 0.00000 0.00025 0.00025 -2.15504 D62 -3.09963 0.00000 0.00000 -0.00014 -0.00014 -3.09977 D63 2.72461 0.00000 0.00000 -0.00009 -0.00009 2.72452 D64 1.43431 0.00000 0.00000 -0.00026 -0.00026 1.43404 D65 -2.70502 0.00000 0.00000 -0.00015 -0.00015 -2.70518 D66 -2.07125 0.00000 0.00000 -0.00013 -0.00013 -2.07138 D67 -2.53020 0.00000 0.00000 -0.00008 -0.00008 -2.53028 D68 2.46268 0.00000 0.00000 -0.00025 -0.00025 2.46243 D69 -1.67665 0.00000 0.00000 -0.00014 -0.00014 -1.67679 D70 2.02923 0.00000 0.00000 -0.00022 -0.00022 2.02901 D71 0.90290 0.00000 0.00000 0.00026 0.00026 0.90316 D72 2.55004 0.00000 0.00000 -0.00014 -0.00014 2.54990 D73 3.00896 -0.00001 0.00000 -0.00023 -0.00023 3.00873 D74 -1.98329 0.00000 0.00000 -0.00004 -0.00004 -1.98334 D75 2.15592 -0.00001 0.00000 -0.00002 -0.00002 2.15590 D76 3.09897 0.00000 0.00000 -0.00003 -0.00003 3.09894 D77 -2.72530 -0.00001 0.00000 -0.00012 -0.00012 -2.72542 D78 -1.43436 0.00000 0.00000 0.00007 0.00007 -1.43430 D79 2.70485 0.00000 0.00000 0.00009 0.00009 2.70494 D80 2.07059 0.00000 0.00000 0.00006 0.00006 2.07064 D81 2.52951 0.00000 0.00000 -0.00004 -0.00004 2.52947 D82 -2.46275 0.00000 0.00000 0.00015 0.00015 -2.46260 D83 1.67646 0.00000 0.00000 0.00017 0.00017 1.67664 D84 -2.02980 0.00001 0.00000 0.00015 0.00015 -2.02965 D85 -0.90234 0.00000 0.00000 -0.00029 -0.00029 -0.90263 D86 0.41130 0.00000 0.00000 -0.00024 -0.00024 0.41106 D87 2.33917 0.00000 0.00000 0.00014 0.00014 2.33930 D88 -1.38848 0.00000 0.00000 -0.00009 -0.00009 -1.38857 D89 0.05549 0.00001 0.00000 -0.00018 -0.00018 0.05531 D90 1.98336 0.00001 0.00000 0.00020 0.00020 1.98355 D91 -1.74429 0.00000 0.00000 -0.00003 -0.00003 -1.74432 D92 -1.61239 0.00000 0.00000 -0.00040 -0.00040 -1.61279 D93 0.31548 0.00000 0.00000 -0.00003 -0.00003 0.31545 D94 2.87101 0.00000 0.00000 -0.00025 -0.00025 2.87076 D95 1.17459 0.00000 0.00000 -0.00034 -0.00034 1.17425 D96 3.10245 0.00000 0.00000 0.00004 0.00004 3.10249 D97 -0.62519 0.00000 0.00000 -0.00019 -0.00019 -0.62538 D98 -0.41217 0.00000 0.00000 0.00008 0.00008 -0.41209 D99 -2.33956 0.00000 0.00000 -0.00029 -0.00029 -2.33985 D100 1.38822 0.00000 0.00000 -0.00035 -0.00035 1.38787 D101 -0.05650 -0.00001 0.00000 -0.00002 -0.00002 -0.05652 D102 -1.98388 -0.00001 0.00000 -0.00039 -0.00039 -1.98428 D103 1.74390 -0.00001 0.00000 -0.00045 -0.00045 1.74345 D104 1.61171 0.00000 0.00000 0.00031 0.00031 1.61202 D105 -0.31567 0.00000 0.00000 -0.00006 -0.00006 -0.31573 D106 -2.87107 0.00000 0.00000 -0.00012 -0.00012 -2.87120 D107 -1.17529 0.00000 0.00000 0.00026 0.00026 -1.17503 D108 -3.10267 0.00000 0.00000 -0.00011 -0.00011 -3.10278 D109 0.62511 0.00000 0.00000 -0.00017 -0.00017 0.62494 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-7.623154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6765 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4569 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4568 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6765 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4568 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3925 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4568 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1892 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4698 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.41 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8115 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.3969 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.7958 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5015 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.229 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9323 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.224 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9384 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1421 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5685 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4488 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4501 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.7971 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.0146 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8647 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.335 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8215 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0578 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0665 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5236 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2626 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6749 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.8032 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2347 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5926 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.017 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8629 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3251 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0612 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0543 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5405 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2855 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6865 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.8051 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2332 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5931 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1406 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1417 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4698 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5691 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4503 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4127 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2221 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.45 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.798 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8133 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9362 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.395 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2332 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.7948 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9374 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1935 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1865 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5016 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.8029 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2325 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0622 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5937 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3311 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0713 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.258 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5301 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6709 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0151 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8676 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8197 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.807 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2341 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0643 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5927 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3288 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0561 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2878 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5414 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.688 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.013 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8606 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8238 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0735 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4926 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3807 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7532 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8277 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.299 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 134.0205 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) -79.5605 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 23.5662 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 113.6328 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) -99.9481 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) 3.1786 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.0827 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.5025 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3465 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7623 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.818 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.3331 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.0423 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.538 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.6131 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -113.6644 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 99.9159 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) -3.2352 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) 138.6407 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.641 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -179.9775 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 97.2641 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) 179.9824 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) 138.6459 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) 179.9808 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.3009 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6374 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 82.174 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 141.0983 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6726 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -154.9885 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0641 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) -123.4898 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -177.5971 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -118.6728 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) -146.0984 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 156.1052 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) -144.9704 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) -172.3961 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1869 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.107 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6405 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9785 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.0584 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.5249 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5588 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6387 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.1052 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -156.1481 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 144.9317 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) 172.3983 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) -146.0982 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -172.3941 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 113.6771 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) -123.4891 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -177.5956 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 156.1085 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 82.1798 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -154.9865 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -118.674 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) -144.9699 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 141.1013 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -96.065 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) 116.2666 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) 51.7321 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1066 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) 172.4008 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6342 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5251 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5579 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -156.1479 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.1829 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9764 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6358 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 144.93 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.105 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0543 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2991 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7002 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) 23.5657 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) 134.0243 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) -79.5542 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) 3.1793 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 113.638 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) -99.9406 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) -92.3832 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 18.0755 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 164.4969 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) 67.2988 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) 177.7575 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) -35.821 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.6158 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.0469 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.5394 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) -3.2369 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -113.6681 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 99.9183 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3444 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0868 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.5004 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3391 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7702 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 35.8162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513667 0.762142 0.088604 2 1 0 -0.515676 -0.311865 0.025513 3 6 0 -1.723570 1.430113 -0.052810 4 1 0 -2.640503 0.881551 0.073993 5 1 0 -1.787195 2.458119 0.252549 6 6 0 0.687975 1.429216 -0.114145 7 1 0 1.609793 0.880040 -0.033973 8 1 0 0.767719 2.457200 0.187427 9 6 0 -0.572280 2.447472 -2.244570 10 1 0 -0.569914 3.521480 -2.181489 11 6 0 -1.774091 1.780728 -2.041817 12 1 0 -2.695735 2.330208 -2.121872 13 1 0 -1.854229 0.752786 -2.343447 14 6 0 0.637450 1.779161 -2.103217 15 1 0 1.554508 2.327439 -2.230299 16 1 0 0.700661 0.751088 -2.408469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389262 2.121233 0.000000 4 H 2.130236 2.437515 1.075994 0.000000 5 H 2.127226 3.056324 1.074285 1.801550 0.000000 6 C 1.389258 2.121236 2.412325 3.378475 2.705471 7 H 2.130260 2.437580 3.378498 4.251668 3.756589 8 H 2.127190 3.056311 2.705392 3.756530 2.555745 9 C 2.878797 3.573573 2.676622 3.479280 2.777001 10 H 3.573573 4.423610 3.199377 4.042741 2.921823 11 C 2.676730 3.199439 2.020306 2.456795 2.392310 12 H 3.479434 4.042829 2.456888 2.631251 2.545522 13 H 2.777061 2.921845 2.392251 2.545354 3.106743 14 C 2.676467 3.198997 3.146494 4.036201 3.448118 15 H 3.479197 4.042311 4.036391 4.999847 4.165164 16 H 2.776705 2.921235 3.447768 4.164495 4.022984 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074269 1.801538 0.000000 9 C 2.676527 3.479228 2.776743 0.000000 10 H 3.199025 4.042296 2.921252 1.075861 0.000000 11 C 3.146625 4.036502 3.447890 1.389247 2.121265 12 H 4.036366 4.999989 4.164674 2.130227 2.437580 13 H 3.448209 4.165252 4.023054 2.127236 3.056364 14 C 2.020253 2.456754 2.392437 1.389269 2.121209 15 H 2.456785 2.630945 2.545834 2.130220 2.437475 16 H 2.392476 2.545856 3.107087 2.127196 3.056297 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074276 1.801524 0.000000 14 C 2.412323 3.378480 2.705480 0.000000 15 H 3.378460 4.251627 3.756571 1.075990 0.000000 16 H 2.705363 3.756497 2.555718 1.074294 1.801577 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 -1.412364 0.000776 -0.277716 2 1 0 -1.803960 0.000883 -1.279777 3 6 0 -0.976264 1.206754 0.256589 4 1 0 -1.299149 2.126541 -0.198933 5 1 0 -0.822365 1.278548 1.317367 6 6 0 -0.977667 -1.205570 0.256892 7 1 0 -1.301719 -2.125125 -0.198280 8 1 0 -0.823712 -1.277196 1.317657 9 6 0 1.412340 -0.000901 0.277731 10 1 0 1.803937 -0.001365 1.279793 11 6 0 0.977782 1.205615 -0.256577 12 1 0 1.301849 2.124999 0.198922 13 1 0 0.823906 1.277632 -1.317333 14 6 0 0.976156 -1.206707 -0.256910 15 1 0 1.299174 -2.126627 0.198239 16 1 0 0.822142 -1.278085 -1.317709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906946 4.0343437 2.4719374 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52889 -0.50790 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20683 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57354 0.88004 0.88846 0.89365 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98261 1.06965 1.07135 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12125 1.14694 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29571 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40628 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45979 1.48856 1.61262 1.62753 1.67686 Alpha virt. eigenvalues -- 1.77715 1.95849 2.00072 2.28242 2.30829 Alpha virt. eigenvalues -- 2.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303826 0.407685 0.438484 -0.044468 -0.049749 0.438429 2 H 0.407685 0.468759 -0.042380 -0.002378 0.002275 -0.042381 3 C 0.438484 -0.042380 5.373239 0.387643 0.397082 -0.112866 4 H -0.044468 -0.002378 0.387643 0.471733 -0.024071 0.003385 5 H -0.049749 0.002275 0.397082 -0.024071 0.474429 0.000556 6 C 0.438429 -0.042381 -0.112866 0.003385 0.000556 5.373229 7 H -0.044461 -0.002377 0.003385 -0.000062 -0.000042 0.387640 8 H -0.049753 0.002275 0.000556 -0.000042 0.001857 0.397080 9 C -0.052701 0.000010 -0.055840 0.001084 -0.006388 -0.055849 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055823 0.000217 0.093275 -0.010564 -0.021004 -0.018455 12 H 0.001084 -0.000016 -0.010559 -0.000293 -0.000564 0.000187 13 H -0.006386 0.000398 -0.021007 -0.000564 0.000959 0.000460 14 C -0.055863 0.000216 -0.018462 0.000187 0.000460 0.093344 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010568 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.020999 7 8 9 10 11 12 1 C -0.044461 -0.049753 -0.052701 0.000010 -0.055823 0.001084 2 H -0.002377 0.002275 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000556 -0.055840 0.000217 0.093275 -0.010559 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010564 -0.000293 5 H -0.000042 0.001857 -0.006388 0.000398 -0.021004 -0.000564 6 C 0.387640 0.397080 -0.055849 0.000216 -0.018455 0.000187 7 H 0.471714 -0.024068 0.001084 -0.000016 0.000187 0.000000 8 H -0.024068 0.474425 -0.006389 0.000398 0.000460 -0.000011 9 C 0.001084 -0.006389 5.303829 0.407685 0.438479 -0.044468 10 H -0.000016 0.000398 0.407685 0.468753 -0.042374 -0.002378 11 C 0.000187 0.000460 0.438479 -0.042374 5.373217 0.387644 12 H 0.000000 -0.000011 -0.044468 -0.002378 0.387644 0.471732 13 H -0.000011 -0.000005 -0.049744 0.002275 0.397084 -0.024073 14 C -0.010569 -0.021000 0.438424 -0.042386 -0.112865 0.003385 15 H -0.000293 -0.000562 -0.044468 -0.002377 0.003385 -0.000062 16 H -0.000562 0.000958 -0.049755 0.002275 0.000556 -0.000042 13 14 15 16 1 C -0.006386 -0.055863 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C -0.021007 -0.018462 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093344 -0.010568 -0.020999 7 H -0.000011 -0.010569 -0.000293 -0.000562 8 H -0.000005 -0.021000 -0.000562 0.000958 9 C -0.049744 0.438424 -0.044468 -0.049755 10 H 0.002275 -0.042386 -0.002377 0.002275 11 C 0.397084 -0.112865 0.003385 0.000556 12 H -0.024073 0.003385 -0.000062 -0.000042 13 H 0.474418 0.000555 -0.000042 0.001857 14 C 0.000555 5.373269 0.387643 0.397081 15 H -0.000042 0.387643 0.471717 -0.024065 16 H 0.001857 0.397081 -0.024065 0.474433 Mulliken atomic charges: 1 1 C -0.225009 2 H 0.207311 3 C -0.433415 4 H 0.218435 5 H 0.223817 6 C -0.433409 7 H 0.218451 8 H 0.223818 9 C -0.224995 10 H 0.207316 11 C -0.433418 12 H 0.218434 13 H 0.223826 14 C -0.433419 15 H 0.218448 16 H 0.223808 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017698 3 C 0.008838 6 C 0.008860 9 C -0.017679 11 C 0.008842 14 C 0.008837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6407 ZZ= -36.8762 XY= 0.0055 XZ= 2.0231 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3243 ZZ= 2.0889 XY= 0.0055 XZ= 2.0231 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0011 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0019 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5981 YYYY= -308.1973 ZZZZ= -86.5040 XXXY= 0.0378 XXXZ= 13.2228 YYYX= 0.0129 YYYZ= -0.0087 ZZZX= 2.6498 ZZZY= -0.0024 XXYY= -111.4770 XXZZ= -73.4532 YYZZ= -68.8279 XXYZ= -0.0036 YYXZ= 4.0255 ZZXY= 0.0010 N-N= 2.317664583650D+02 E-N=-1.001873759469D+03 KE= 2.312268285130D+02 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C6H10|LL4010|29-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,-0.5136668665,0.7621424392,0.0886040724|H,-0.5156763901,-0.31186 46735,0.0255134276|C,-1.7235704299,1.4301127568,-0.0528095764|H,-2.640 5031226,0.8815514556,0.0739929901|H,-1.7871951833,2.4581192541,0.25254 90001|C,0.6879745476,1.4292163889,-0.1141451217|H,1.6097931673,0.88003 99525,-0.0339725025|H,0.7677193998,2.4571995501,0.1874266141|C,-0.5722 80068,2.447472095,-2.2445701156|H,-0.5699142949,3.5214795056,-2.181488 7203|C,-1.7740911143,1.7807280736,-2.0418172186|H,-2.6957354673,2.3302 076827,-2.1218723616|H,-1.8542294307,0.7527857062,-2.343447457|C,0.637 4498087,1.7791608145,-2.1032169397|H,1.5545078476,2.3274388276,-2.2302 993563|H,0.7006611166,0.751087831,-2.4084690945||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6193224|RMSD=5.164e-009|RMSF=2.145e-005|Dipole=0 .0001016,0.000031,-0.00006|Quadrupole=2.4672815,1.7208374,-4.1881189,0 .0288205,-0.1687367,1.1391345|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 16:18:43 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_TS_OPT_FREQ1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5136668665,0.7621424392,0.0886040724 H,0,-0.5156763901,-0.3118646735,0.0255134276 C,0,-1.7235704299,1.4301127568,-0.0528095764 H,0,-2.6405031226,0.8815514556,0.0739929901 H,0,-1.7871951833,2.4581192541,0.2525490001 C,0,0.6879745476,1.4292163889,-0.1141451217 H,0,1.6097931673,0.8800399525,-0.0339725025 H,0,0.7677193998,2.4571995501,0.1874266141 C,0,-0.572280068,2.447472095,-2.2445701156 H,0,-0.5699142949,3.5214795056,-2.1814887203 C,0,-1.7740911143,1.7807280736,-2.0418172186 H,0,-2.6957354673,2.3302076827,-2.1218723616 H,0,-1.8542294307,0.7527857062,-2.343447457 C,0,0.6374498087,1.7791608145,-2.1032169397 H,0,1.5545078476,2.3274388276,-2.2302993563 H,0,0.7006611166,0.751087831,-2.4084690945 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8788 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6767 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7771 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6765 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7767 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.4569 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3923 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4568 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.777 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6765 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.4568 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3925 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.4568 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7767 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3924 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1892 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1899 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4698 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.41 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.8115 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.3969 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 86.7958 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.5015 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 96.229 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 106.9323 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 96.224 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 106.9384 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 44.1404 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.1421 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.5685 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 59.4488 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 59.4501 calculate D2E/DX2 analytically ! ! A18 A(13,1,16) 54.7971 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 119.0146 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 118.8647 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 127.335 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 113.8215 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 131.0578 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 87.0665 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 85.5236 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 82.2626 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 122.6749 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.8032 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.2347 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.5926 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 119.017 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.8629 calculate D2E/DX2 analytically ! ! A33 A(1,6,15) 127.3251 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 131.0612 calculate D2E/DX2 analytically ! ! A36 A(7,6,15) 87.0543 calculate D2E/DX2 analytically ! ! A37 A(7,6,16) 85.5405 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 82.2855 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 122.6865 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 48.8051 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 49.2332 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5931 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 44.1406 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1417 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4698 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.5691 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 59.4503 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.4127 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 96.2221 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 59.45 calculate D2E/DX2 analytically ! ! A51 A(5,9,8) 54.798 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 86.8133 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 106.9362 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.395 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 96.2332 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 86.7948 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 106.9374 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1935 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 118.1865 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.5016 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 48.8029 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.2325 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 131.0622 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.5937 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 127.3311 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 87.0713 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 82.258 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 85.5301 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 122.6709 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 119.0151 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 118.8676 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 113.8197 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 48.807 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 49.2341 calculate D2E/DX2 analytically ! ! A75 A(1,14,15) 131.0643 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5927 calculate D2E/DX2 analytically ! ! A77 A(7,14,9) 127.3288 calculate D2E/DX2 analytically ! ! A78 A(7,14,15) 87.0561 calculate D2E/DX2 analytically ! ! A79 A(7,14,16) 82.2878 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 85.5414 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 122.688 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 119.013 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.8606 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8238 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0735 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4926 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) -92.3807 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7532 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8277 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) 67.299 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) 134.0205 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) -79.5605 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 23.5662 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 113.6328 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,5) -99.9481 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,12) 3.1786 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -18.0827 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -164.5025 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,15) 92.3465 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -177.7623 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 35.818 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,15) -67.3331 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -134.0423 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 79.538 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,15) -23.6131 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -113.6644 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 99.9159 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,15) -3.2352 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) 138.6407 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) -138.641 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -179.9775 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) 97.2641 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,8) 179.9824 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) 138.6459 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,5) 179.9808 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) -97.3009 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) -138.6374 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) 82.174 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) 141.0983 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) 113.6726 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) -154.9885 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) -96.0641 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) -123.4898 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) -177.5971 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) -118.6728 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) -146.0984 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 156.1052 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,5) -144.9704 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,12) -172.3961 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) -82.1869 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) -141.107 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,15) -113.6405 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) 154.9785 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) 96.0584 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,15) 123.5249 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) 177.5588 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 118.6387 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,15) 146.1052 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -156.1481 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 144.9317 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,15) 172.3983 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) -146.0982 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,8) -172.3941 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 113.6771 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) -123.4891 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) -177.5956 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 156.1085 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) 82.1798 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) -154.9865 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) -118.674 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,8) -144.9699 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) 141.1013 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) -96.065 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) 116.2666 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) 51.7321 calculate D2E/DX2 analytically ! ! D72 D(7,6,9,3) 146.1066 calculate D2E/DX2 analytically ! ! D73 D(7,6,9,5) 172.4008 calculate D2E/DX2 analytically ! ! D74 D(7,6,9,10) -113.6342 calculate D2E/DX2 analytically ! ! D75 D(7,6,9,11) 123.5251 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) 177.5579 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -156.1479 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) -82.1829 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) 154.9764 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 118.6358 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 144.93 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) -141.105 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) 96.0543 calculate D2E/DX2 analytically ! ! D84 D(14,6,16,1) -116.2991 calculate D2E/DX2 analytically ! ! D85 D(6,8,9,14) -51.7002 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) 23.5657 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) 134.0243 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) -79.5542 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,4) 3.1793 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 113.638 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,13) -99.9406 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) -92.3832 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 18.0755 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 164.4969 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) 67.2988 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 177.7575 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) -35.821 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,7) -23.6158 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -134.0469 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 79.5394 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,7) -3.2369 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -113.6681 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 99.9183 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,7) 92.3444 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) -18.0868 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -164.5004 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,7) -67.3391 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) -177.7702 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 35.8162 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513667 0.762142 0.088604 2 1 0 -0.515676 -0.311865 0.025513 3 6 0 -1.723570 1.430113 -0.052810 4 1 0 -2.640503 0.881551 0.073993 5 1 0 -1.787195 2.458119 0.252549 6 6 0 0.687975 1.429216 -0.114145 7 1 0 1.609793 0.880040 -0.033973 8 1 0 0.767719 2.457200 0.187427 9 6 0 -0.572280 2.447472 -2.244570 10 1 0 -0.569914 3.521480 -2.181489 11 6 0 -1.774091 1.780728 -2.041817 12 1 0 -2.695735 2.330208 -2.121872 13 1 0 -1.854229 0.752786 -2.343447 14 6 0 0.637450 1.779161 -2.103217 15 1 0 1.554508 2.327439 -2.230299 16 1 0 0.700661 0.751088 -2.408469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389262 2.121233 0.000000 4 H 2.130236 2.437515 1.075994 0.000000 5 H 2.127226 3.056324 1.074285 1.801550 0.000000 6 C 1.389258 2.121236 2.412325 3.378475 2.705471 7 H 2.130260 2.437580 3.378498 4.251668 3.756589 8 H 2.127190 3.056311 2.705392 3.756530 2.555745 9 C 2.878797 3.573573 2.676622 3.479280 2.777001 10 H 3.573573 4.423610 3.199377 4.042741 2.921823 11 C 2.676730 3.199439 2.020306 2.456795 2.392310 12 H 3.479434 4.042829 2.456888 2.631251 2.545522 13 H 2.777061 2.921845 2.392251 2.545354 3.106743 14 C 2.676467 3.198997 3.146494 4.036201 3.448118 15 H 3.479197 4.042311 4.036391 4.999847 4.165164 16 H 2.776705 2.921235 3.447768 4.164495 4.022984 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074269 1.801538 0.000000 9 C 2.676527 3.479228 2.776743 0.000000 10 H 3.199025 4.042296 2.921252 1.075861 0.000000 11 C 3.146625 4.036502 3.447890 1.389247 2.121265 12 H 4.036366 4.999989 4.164674 2.130227 2.437580 13 H 3.448209 4.165252 4.023054 2.127236 3.056364 14 C 2.020253 2.456754 2.392437 1.389269 2.121209 15 H 2.456785 2.630945 2.545834 2.130220 2.437475 16 H 2.392476 2.545856 3.107087 2.127196 3.056297 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074276 1.801524 0.000000 14 C 2.412323 3.378480 2.705480 0.000000 15 H 3.378460 4.251627 3.756571 1.075990 0.000000 16 H 2.705363 3.756497 2.555718 1.074294 1.801577 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 -1.412364 0.000776 -0.277716 2 1 0 -1.803960 0.000883 -1.279777 3 6 0 -0.976264 1.206754 0.256589 4 1 0 -1.299149 2.126541 -0.198933 5 1 0 -0.822365 1.278548 1.317367 6 6 0 -0.977667 -1.205570 0.256892 7 1 0 -1.301719 -2.125125 -0.198280 8 1 0 -0.823712 -1.277196 1.317657 9 6 0 1.412340 -0.000901 0.277731 10 1 0 1.803937 -0.001365 1.279793 11 6 0 0.977782 1.205615 -0.256577 12 1 0 1.301849 2.124999 0.198922 13 1 0 0.823906 1.277632 -1.317333 14 6 0 0.976156 -1.206707 -0.256910 15 1 0 1.299174 -2.126627 0.198239 16 1 0 0.822142 -1.278085 -1.317709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906946 4.0343437 2.4719374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7664583650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\CHAIR_TS_OPT_FREQ1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322411 A.U. after 1 cycles Convg = 0.5764D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.35D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-11 1.58D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.11D-12 4.58D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-14 8.06D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52889 -0.50790 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33715 -0.28103 Alpha virt. eigenvalues -- 0.14414 0.20683 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32780 0.33095 0.34109 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41868 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57354 0.88004 0.88846 0.89365 Alpha virt. eigenvalues -- 0.93604 0.97944 0.98261 1.06965 1.07135 Alpha virt. eigenvalues -- 1.07489 1.09164 1.12125 1.14694 1.20029 Alpha virt. eigenvalues -- 1.26122 1.28949 1.29571 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40628 1.41954 1.43378 Alpha virt. eigenvalues -- 1.45979 1.48856 1.61262 1.62753 1.67686 Alpha virt. eigenvalues -- 1.77715 1.95849 2.00072 2.28242 2.30829 Alpha virt. eigenvalues -- 2.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303826 0.407685 0.438484 -0.044468 -0.049749 0.438429 2 H 0.407685 0.468759 -0.042380 -0.002378 0.002275 -0.042381 3 C 0.438484 -0.042380 5.373239 0.387643 0.397082 -0.112866 4 H -0.044468 -0.002378 0.387643 0.471733 -0.024071 0.003385 5 H -0.049749 0.002275 0.397082 -0.024071 0.474429 0.000556 6 C 0.438429 -0.042381 -0.112866 0.003385 0.000556 5.373229 7 H -0.044461 -0.002377 0.003385 -0.000062 -0.000042 0.387640 8 H -0.049753 0.002275 0.000556 -0.000042 0.001857 0.397080 9 C -0.052701 0.000010 -0.055840 0.001084 -0.006388 -0.055849 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000216 11 C -0.055823 0.000217 0.093275 -0.010564 -0.021004 -0.018455 12 H 0.001084 -0.000016 -0.010559 -0.000293 -0.000564 0.000187 13 H -0.006386 0.000398 -0.021007 -0.000564 0.000959 0.000460 14 C -0.055863 0.000216 -0.018462 0.000187 0.000460 0.093344 15 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010568 16 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.020999 7 8 9 10 11 12 1 C -0.044461 -0.049753 -0.052701 0.000010 -0.055823 0.001084 2 H -0.002377 0.002275 0.000010 0.000004 0.000217 -0.000016 3 C 0.003385 0.000556 -0.055840 0.000217 0.093275 -0.010559 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010564 -0.000293 5 H -0.000042 0.001857 -0.006388 0.000398 -0.021004 -0.000564 6 C 0.387640 0.397080 -0.055849 0.000216 -0.018455 0.000187 7 H 0.471714 -0.024068 0.001084 -0.000016 0.000187 0.000000 8 H -0.024068 0.474425 -0.006389 0.000398 0.000460 -0.000011 9 C 0.001084 -0.006389 5.303829 0.407685 0.438479 -0.044468 10 H -0.000016 0.000398 0.407685 0.468753 -0.042374 -0.002378 11 C 0.000187 0.000460 0.438479 -0.042374 5.373217 0.387644 12 H 0.000000 -0.000011 -0.044468 -0.002378 0.387644 0.471732 13 H -0.000011 -0.000005 -0.049744 0.002275 0.397084 -0.024073 14 C -0.010569 -0.021000 0.438424 -0.042386 -0.112865 0.003385 15 H -0.000293 -0.000562 -0.044468 -0.002377 0.003385 -0.000062 16 H -0.000562 0.000958 -0.049755 0.002275 0.000556 -0.000042 13 14 15 16 1 C -0.006386 -0.055863 0.001084 -0.006389 2 H 0.000398 0.000216 -0.000016 0.000398 3 C -0.021007 -0.018462 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093344 -0.010568 -0.020999 7 H -0.000011 -0.010569 -0.000293 -0.000562 8 H -0.000005 -0.021000 -0.000562 0.000958 9 C -0.049744 0.438424 -0.044468 -0.049755 10 H 0.002275 -0.042386 -0.002377 0.002275 11 C 0.397084 -0.112865 0.003385 0.000556 12 H -0.024073 0.003385 -0.000062 -0.000042 13 H 0.474418 0.000555 -0.000042 0.001857 14 C 0.000555 5.373269 0.387643 0.397081 15 H -0.000042 0.387643 0.471717 -0.024065 16 H 0.001857 0.397081 -0.024065 0.474433 Mulliken atomic charges: 1 1 C -0.225009 2 H 0.207311 3 C -0.433415 4 H 0.218435 5 H 0.223817 6 C -0.433409 7 H 0.218451 8 H 0.223818 9 C -0.224995 10 H 0.207316 11 C -0.433418 12 H 0.218434 13 H 0.223826 14 C -0.433419 15 H 0.218448 16 H 0.223808 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017698 3 C 0.008838 6 C 0.008860 9 C -0.017679 11 C 0.008842 14 C 0.008837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212591 2 H 0.027440 3 C 0.084234 4 H 0.018054 5 H -0.009735 6 C 0.084292 7 H 0.018063 8 H -0.009743 9 C -0.212563 10 H 0.027442 11 C 0.084239 12 H 0.018055 13 H -0.009727 14 C 0.084221 15 H 0.018065 16 H -0.009746 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185150 2 H 0.000000 3 C 0.092553 4 H 0.000000 5 H 0.000000 6 C 0.092612 7 H 0.000000 8 H 0.000000 9 C -0.185121 10 H 0.000000 11 C 0.092567 12 H 0.000000 13 H 0.000000 14 C 0.092540 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3783 YY= -35.6407 ZZ= -36.8762 XY= 0.0055 XZ= 2.0231 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3243 ZZ= 2.0889 XY= 0.0055 XZ= 2.0231 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0011 ZZZ= 0.0001 XYY= 0.0004 XXY= -0.0019 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0008 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5981 YYYY= -308.1973 ZZZZ= -86.5040 XXXY= 0.0378 XXXZ= 13.2228 YYYX= 0.0129 YYYZ= -0.0087 ZZZX= 2.6498 ZZZY= -0.0024 XXYY= -111.4770 XXZZ= -73.4532 YYZZ= -68.8279 XXYZ= -0.0036 YYXZ= 4.0255 ZZXY= 0.0010 N-N= 2.317664583650D+02 E-N=-1.001873759503D+03 KE= 2.312268285226D+02 Exact polarizability: 64.153 0.005 70.936 5.801 -0.004 49.770 Approx polarizability: 63.862 0.005 69.186 7.396 -0.005 45.884 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 --- -817.7854 -3.4486 -2.2591 -0.0008 -0.0007 -0.0003 Low frequencies --- 4.6549 209.6225 396.1740 ****** 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 -- -817.7854 209.6225 396.1740 Red. masses -- 9.8910 2.2191 6.7688 Frc consts -- 3.8974 0.0575 0.6259 IR Inten -- 5.8602 1.5790 0.0000 Raman Activ -- 0.0000 0.0000 16.9172 Depolar (P) -- 0.4234 0.4433 0.3848 Depolar (U) -- 0.5949 0.6143 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.2551 422.0739 497.1682 Red. masses -- 4.3763 1.9982 1.8041 Frc consts -- 0.4532 0.2097 0.2627 IR Inten -- 0.0000 6.3651 0.0000 Raman Activ -- 17.2121 0.0000 3.8815 Depolar (P) -- 0.7500 0.4162 0.5420 Depolar (U) -- 0.8571 0.5877 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1172 574.7951 876.3098 Red. masses -- 1.5778 2.6367 1.6029 Frc consts -- 0.2593 0.5133 0.7252 IR Inten -- 1.2954 0.0000 171.9943 Raman Activ -- 0.0000 36.2287 0.0012 Depolar (P) -- 0.7440 0.7495 0.7242 Depolar (U) -- 0.8532 0.8568 0.8401 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.32 0.00 0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.37 -0.03 0.12 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7942 905.3694 909.7700 Red. masses -- 1.3914 1.1815 1.1448 Frc consts -- 0.6302 0.5706 0.5583 IR Inten -- 0.0220 30.1871 0.0004 Raman Activ -- 9.7442 0.0000 0.7400 Depolar (P) -- 0.7222 0.7476 0.7500 Depolar (U) -- 0.8387 0.8555 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 4 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 12 1 -0.30 -0.02 0.16 0.42 -0.02 -0.17 0.20 0.11 -0.25 13 1 0.13 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 15 1 -0.30 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 16 1 0.13 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2577 1087.1944 1097.1716 Red. masses -- 1.2972 1.9466 1.2733 Frc consts -- 0.7940 1.3556 0.9031 IR Inten -- 3.4761 0.0000 38.3370 Raman Activ -- 0.0000 36.4508 0.0000 Depolar (P) -- 0.2561 0.1281 0.6769 Depolar (U) -- 0.4077 0.2272 0.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5197 1135.3468 1137.4650 Red. masses -- 1.0524 1.7023 1.0261 Frc consts -- 0.7605 1.2928 0.7822 IR Inten -- 0.0000 4.3014 2.7762 Raman Activ -- 3.5632 0.0000 0.0000 Depolar (P) -- 0.7500 0.4250 0.6190 Depolar (U) -- 0.8571 0.5965 0.7647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 4 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 6 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 7 1 0.26 -0.16 0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 8 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9845 1222.1200 1247.4687 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0053 1.0305 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9916 12.6374 7.7053 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2771 1367.9056 1391.6308 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2700 1.6090 2.1357 IR Inten -- 6.2049 2.9391 0.0000 Raman Activ -- 0.0000 0.0000 23.8826 Depolar (P) -- 0.3251 0.6316 0.2109 Depolar (U) -- 0.4907 0.7742 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9271 1414.4870 1575.2137 Red. masses -- 1.3655 1.9620 1.4005 Frc consts -- 1.6038 2.3129 2.0474 IR Inten -- 0.0000 1.1735 4.9062 Raman Activ -- 26.1101 0.0001 0.0000 Depolar (P) -- 0.7500 0.7466 0.6047 Depolar (U) -- 0.8571 0.8550 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9437 1677.7417 1679.4483 Red. masses -- 1.2440 1.4324 1.2231 Frc consts -- 1.8904 2.3756 2.0326 IR Inten -- 0.0000 0.1984 11.5281 Raman Activ -- 18.3079 0.0001 0.0000 Depolar (P) -- 0.7500 0.7491 0.7459 Depolar (U) -- 0.8571 0.8566 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6968 1732.0275 3299.0602 Red. masses -- 1.2185 2.5169 1.0604 Frc consts -- 2.0280 4.4486 6.7996 IR Inten -- 0.0000 0.0000 19.1441 Raman Activ -- 18.7482 3.3206 0.0000 Depolar (P) -- 0.7470 0.7500 0.5139 Depolar (U) -- 0.8552 0.8571 0.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 8 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.26 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.4964 3303.8669 3305.8490 Red. masses -- 1.0588 1.0633 1.0571 Frc consts -- 6.7916 6.8383 6.8065 IR Inten -- 0.0000 0.0000 42.0446 Raman Activ -- 48.4372 149.4591 0.0002 Depolar (P) -- 0.7499 0.2660 0.6146 Depolar (U) -- 0.8571 0.4203 0.7613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 5 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7151 3319.2760 3372.2699 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0503 7.0348 7.4684 IR Inten -- 26.4956 0.0004 6.3242 Raman Activ -- 0.0037 319.3196 0.0007 Depolar (P) -- 0.1798 0.1425 0.7389 Depolar (U) -- 0.3048 0.2494 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9083 3378.2478 3382.7730 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0002 0.0000 43.2705 Raman Activ -- 124.9150 93.7202 0.0006 Depolar (P) -- 0.6416 0.7485 0.7475 Depolar (U) -- 0.7817 0.8562 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.10 -0.31 0.15 0.08 -0.25 0.12 -0.09 0.27 -0.13 5 1 0.06 0.03 0.38 0.05 0.02 0.34 -0.06 -0.03 -0.36 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.05 0.01 0.02 0.04 7 1 0.08 0.25 0.12 -0.10 -0.31 -0.15 -0.09 -0.27 -0.13 8 1 0.05 -0.02 0.31 -0.06 0.03 -0.41 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 12 1 -0.09 -0.25 -0.12 0.10 0.31 0.15 -0.09 -0.27 -0.13 13 1 -0.05 0.03 -0.31 0.06 -0.03 0.41 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.10 0.31 -0.15 -0.08 0.25 -0.12 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.38 -0.05 -0.02 -0.33 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 393.13031 447.34444 730.09179 X 0.99990 0.00037 0.01381 Y -0.00037 1.00000 -0.00001 Z -0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11863 Rotational constants (GHZ): 4.59069 4.03434 2.47194 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77236 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 570.01 603.21 607.27 715.31 (Kelvin) 759.84 827.00 1260.81 1261.51 1302.62 1308.95 1466.48 1564.23 1578.58 1593.47 1633.51 1636.56 1676.15 1758.36 1794.83 1823.33 1968.11 2002.24 2031.45 2035.13 2266.38 2310.59 2413.89 2416.35 2418.14 2492.00 4746.61 4747.23 4753.52 4756.37 4772.01 4775.69 4851.94 4860.05 4860.54 4867.05 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.846 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812712D-57 -57.090063 -131.454729 Total V=0 0.129264D+14 13.111479 30.190296 Vib (Bot) 0.216778D-69 -69.663985 -160.407254 Vib (Bot) 1 0.947638D+00 -0.023357 -0.053782 Vib (Bot) 2 0.451150D+00 -0.345679 -0.795954 Vib (Bot) 3 0.419051D+00 -0.377733 -0.869762 Vib (Bot) 4 0.415356D+00 -0.381580 -0.878620 Vib (Bot) 5 0.331408D+00 -0.479636 -1.104404 Vib (Bot) 6 0.303359D+00 -0.518043 -1.192837 Vib (Bot) 7 0.266488D+00 -0.574323 -1.322428 Vib (V=0) 0.344792D+01 0.537557 1.237772 Vib (V=0) 1 0.157146D+01 0.196302 0.452003 Vib (V=0) 2 0.117345D+01 0.069465 0.159949 Vib (V=0) 3 0.115238D+01 0.061597 0.141832 Vib (V=0) 4 0.115002D+01 0.060704 0.139775 Vib (V=0) 5 0.109986D+01 0.041337 0.095183 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106658D+01 0.027994 0.064460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108124 11.761891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024285 -0.000070735 0.000011156 2 1 0.000001452 0.000004078 -0.000001003 3 6 0.000010700 0.000033139 0.000028815 4 1 0.000010676 -0.000002688 0.000021268 5 1 -0.000013887 -0.000024123 -0.000022975 6 6 0.000002170 0.000016211 -0.000009211 7 1 -0.000013825 -0.000004467 0.000021755 8 1 0.000016618 -0.000010684 -0.000025646 9 6 0.000003337 0.000065462 -0.000018622 10 1 -0.000008598 -0.000004806 0.000000127 11 6 0.000006561 -0.000028024 -0.000014213 12 1 0.000009843 0.000004427 -0.000013813 13 1 -0.000006956 0.000018914 0.000016118 14 6 -0.000010884 -0.000026952 -0.000008358 15 1 -0.000005000 0.000001357 -0.000017538 16 1 0.000022078 0.000028890 0.000032139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070735 RMS 0.000021452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016900 RMS 0.000004816 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 --- -0.02905 0.00162 0.00600 0.00601 0.00631 Eigenvalues --- 0.00775 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01513 0.01620 0.01639 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02182 0.02330 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06391 Eigenvalues --- 0.06653 0.06654 0.08433 0.20352 0.23346 Eigenvalues --- 0.24005 0.25622 0.26208 0.26928 0.27649 Eigenvalues --- 0.28055 0.29711 0.31588 0.32479 0.32811 Eigenvalues --- 0.38940 0.39026 Eigenvectors required to have negative eigenvalues: R21 R12 R15 R24 R13 1 -0.30835 0.30835 0.20186 -0.20183 0.20113 R22 R26 R17 R23 R14 1 -0.20106 -0.12495 0.12489 -0.12251 0.12243 Angle between quadratic step and forces= 61.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016856 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R3 2.62532 0.00001 0.00000 0.00002 0.00002 2.62534 R4 5.44014 0.00002 0.00000 0.00041 0.00041 5.44054 R5 5.05829 0.00000 0.00000 0.00006 0.00006 5.05834 R6 5.24789 0.00000 0.00000 -0.00036 -0.00036 5.24753 R7 5.05779 0.00001 0.00000 0.00055 0.00055 5.05834 R8 5.24721 0.00000 0.00000 0.00032 0.00032 5.24753 R9 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R10 2.03011 -0.00001 0.00000 -0.00009 -0.00009 2.03002 R11 5.05808 0.00001 0.00000 0.00026 0.00026 5.05834 R12 3.81782 0.00001 0.00000 0.00024 0.00024 3.81806 R13 4.64284 0.00001 0.00000 0.00046 0.00046 4.64331 R14 4.52070 0.00000 0.00000 0.00000 0.00000 4.52070 R15 4.64267 0.00001 0.00000 0.00064 0.00064 4.64331 R16 5.24777 0.00000 0.00000 -0.00024 -0.00024 5.24753 R17 4.52081 -0.00001 0.00000 -0.00011 -0.00011 4.52070 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R20 5.05790 0.00000 0.00000 0.00044 0.00044 5.05834 R21 3.81772 0.00000 0.00000 0.00034 0.00034 3.81806 R22 4.64265 0.00000 0.00000 0.00066 0.00066 4.64331 R23 4.52112 -0.00002 0.00000 -0.00042 -0.00042 4.52070 R24 4.64259 0.00000 0.00000 0.00072 0.00072 4.64331 R25 5.24728 0.00000 0.00000 0.00025 0.00025 5.24753 R26 4.52105 -0.00001 0.00000 -0.00035 -0.00035 4.52070 R27 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R28 2.62530 0.00000 0.00000 0.00004 0.00004 2.62534 R29 2.62534 0.00000 0.00000 0.00000 0.00000 2.62534 R30 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R31 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R32 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R33 2.03012 -0.00001 0.00000 -0.00010 -0.00010 2.03002 A1 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A2 2.06280 0.00000 0.00000 0.00002 0.00002 2.06283 A3 2.13750 0.00000 0.00000 0.00017 0.00017 2.13767 A4 1.90956 0.00000 0.00000 0.00006 0.00006 1.90962 A5 1.51515 0.00000 0.00000 0.00006 0.00006 1.51520 A6 1.90934 0.00000 0.00000 0.00029 0.00029 1.90962 A7 1.51487 0.00000 0.00000 0.00033 0.00033 1.51520 A8 2.10315 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A9 1.67951 0.00000 0.00000 -0.00008 -0.00008 1.67943 A10 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A11 1.67943 -0.00001 0.00000 0.00001 0.00001 1.67943 A12 1.86643 0.00000 0.00000 -0.00002 -0.00002 1.86640 A13 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A14 0.77043 0.00000 0.00000 -0.00002 -0.00002 0.77041 A15 0.93495 0.00000 0.00000 -0.00006 -0.00006 0.93489 A16 1.03758 0.00000 0.00000 0.00003 0.00003 1.03761 A17 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A18 0.95639 0.00000 0.00000 0.00012 0.00012 0.95651 A19 2.07720 -0.00001 0.00000 -0.00012 -0.00012 2.07707 A20 2.07458 0.00001 0.00000 0.00016 0.00016 2.07474 A21 2.22242 0.00000 0.00000 -0.00014 -0.00014 2.22228 A22 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A23 2.28739 0.00000 0.00000 0.00024 0.00024 2.28763 A24 1.51960 0.00001 0.00000 0.00021 0.00021 1.51981 A25 1.49267 0.00000 0.00000 0.00031 0.00031 1.49297 A26 1.43575 -0.00001 0.00000 -0.00007 -0.00007 1.43568 A27 2.14108 -0.00001 0.00000 -0.00016 -0.00016 2.14092 A28 0.85178 0.00000 0.00000 -0.00009 -0.00009 0.85169 A29 0.85931 0.00000 0.00000 -0.00001 -0.00001 0.85930 A30 0.76083 0.00000 0.00000 -0.00006 -0.00006 0.76077 A31 2.07724 -0.00001 0.00000 -0.00016 -0.00016 2.07707 A32 2.07455 0.00001 0.00000 0.00020 0.00020 2.07474 A33 2.22224 0.00000 0.00000 0.00004 0.00004 2.22228 A34 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A35 2.28745 0.00000 0.00000 0.00018 0.00018 2.28763 A36 1.51938 0.00001 0.00000 0.00042 0.00042 1.51981 A37 1.49296 0.00000 0.00000 0.00001 0.00001 1.49297 A38 1.43615 -0.00001 0.00000 -0.00047 -0.00047 1.43568 A39 2.14128 -0.00001 0.00000 -0.00037 -0.00037 2.14092 A40 0.85181 0.00000 0.00000 -0.00012 -0.00012 0.85169 A41 0.85928 0.00000 0.00000 0.00002 0.00002 0.85930 A42 0.76084 0.00000 0.00000 -0.00007 -0.00007 0.76077 A43 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A44 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A45 2.13750 0.00000 0.00000 0.00017 0.00017 2.13767 A46 0.93496 0.00000 0.00000 -0.00007 -0.00007 0.93489 A47 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A48 1.90961 0.00000 0.00000 0.00001 0.00001 1.90962 A49 1.67939 -0.00001 0.00000 0.00004 0.00004 1.67943 A50 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A51 0.95641 0.00000 0.00000 0.00011 0.00011 0.95651 A52 1.51518 0.00000 0.00000 0.00002 0.00002 1.51520 A53 1.86639 0.00000 0.00000 0.00002 0.00002 1.86640 A54 1.90930 0.00000 0.00000 0.00032 0.00032 1.90962 A55 1.67959 -0.00001 0.00000 -0.00015 -0.00015 1.67943 A56 1.51486 0.00000 0.00000 0.00035 0.00035 1.51520 A57 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A58 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A59 2.06274 0.00001 0.00000 0.00008 0.00008 2.06283 A60 2.10315 -0.00001 0.00000 -0.00001 -0.00001 2.10314 A61 0.85177 -0.00001 0.00000 -0.00008 -0.00008 0.85169 A62 0.85927 0.00000 0.00000 0.00003 0.00003 0.85930 A63 2.28747 0.00000 0.00000 0.00017 0.00017 2.28763 A64 0.76085 -0.00001 0.00000 -0.00008 -0.00008 0.76077 A65 2.22235 0.00000 0.00000 -0.00007 -0.00007 2.22228 A66 1.51968 0.00001 0.00000 0.00013 0.00013 1.51981 A67 1.43567 0.00000 0.00000 0.00001 0.00001 1.43568 A68 1.49278 0.00000 0.00000 0.00019 0.00019 1.49297 A69 2.14101 -0.00001 0.00000 -0.00009 -0.00009 2.14092 A70 2.07721 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A71 2.07463 0.00001 0.00000 0.00011 0.00011 2.07474 A72 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A73 0.85184 0.00000 0.00000 -0.00016 -0.00016 0.85169 A74 0.85930 0.00000 0.00000 0.00000 0.00000 0.85930 A75 2.28750 0.00000 0.00000 0.00013 0.00013 2.28763 A76 0.76084 0.00000 0.00000 -0.00006 -0.00006 0.76077 A77 2.22231 0.00000 0.00000 -0.00003 -0.00003 2.22228 A78 1.51942 0.00001 0.00000 0.00039 0.00039 1.51981 A79 1.43619 -0.00001 0.00000 -0.00051 -0.00051 1.43568 A80 1.49298 0.00000 0.00000 0.00000 0.00000 1.49297 A81 2.14131 -0.00001 0.00000 -0.00039 -0.00039 2.14092 A82 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A83 2.07451 0.00001 0.00000 0.00023 0.00023 2.07474 A84 1.98660 -0.00001 0.00000 -0.00009 -0.00009 1.98651 D1 0.31544 0.00000 0.00000 0.00012 0.00012 0.31556 D2 2.87094 0.00000 0.00000 0.00010 0.00010 2.87103 D3 -1.61235 0.00000 0.00000 0.00004 0.00004 -1.61230 D4 3.10238 0.00000 0.00000 0.00030 0.00030 3.10268 D5 -0.62531 0.00000 0.00000 0.00028 0.00028 -0.62503 D6 1.17459 0.00000 0.00000 0.00023 0.00023 1.17482 D7 2.33910 0.00000 0.00000 0.00043 0.00043 2.33952 D8 -1.38859 0.00000 0.00000 0.00040 0.00040 -1.38819 D9 0.41131 0.00000 0.00000 0.00035 0.00035 0.41166 D10 1.98327 0.00001 0.00000 0.00057 0.00057 1.98384 D11 -1.74442 0.00001 0.00000 0.00055 0.00055 -1.74388 D12 0.05548 0.00001 0.00000 0.00049 0.00049 0.05597 D13 -0.31560 0.00000 0.00000 0.00004 0.00004 -0.31556 D14 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D15 1.61175 0.00000 0.00000 0.00055 0.00055 1.61230 D16 -3.10254 -0.00001 0.00000 -0.00015 -0.00015 -3.10268 D17 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D18 -1.17518 0.00000 0.00000 0.00037 0.00037 -1.17482 D19 -2.33948 0.00000 0.00000 -0.00005 -0.00005 -2.33952 D20 1.38820 0.00000 0.00000 -0.00001 -0.00001 1.38819 D21 -0.41213 0.00000 0.00000 0.00047 0.00047 -0.41166 D22 -1.98382 -0.00001 0.00000 -0.00002 -0.00002 -1.98384 D23 1.74386 0.00000 0.00000 0.00001 0.00001 1.74388 D24 -0.05646 -0.00001 0.00000 0.00049 0.00049 -0.05597 D25 2.41974 0.00000 0.00000 -0.00009 -0.00009 2.41965 D26 -2.41974 0.00000 0.00000 0.00009 0.00009 -2.41965 D27 -3.14120 0.00000 0.00000 -0.00039 -0.00039 -3.14159 D28 1.69758 0.00000 0.00000 0.00012 0.00012 1.69770 D29 3.14129 0.00000 0.00000 0.00031 0.00031 3.14159 D30 2.41983 0.00000 0.00000 -0.00018 -0.00018 2.41965 D31 3.14126 0.00000 0.00000 0.00033 0.00033 3.14159 D32 -1.69822 0.00001 0.00000 0.00052 0.00052 -1.69770 D33 -2.41968 0.00000 0.00000 0.00003 0.00003 -2.41965 D34 1.43421 0.00000 0.00000 0.00004 0.00004 1.43425 D35 2.46263 0.00000 0.00000 -0.00005 -0.00005 2.46258 D36 1.98396 0.00000 0.00000 -0.00030 -0.00030 1.98366 D37 -2.70506 0.00000 0.00000 0.00009 0.00009 -2.70496 D38 -1.67664 0.00000 0.00000 0.00000 0.00000 -1.67663 D39 -2.15530 0.00000 0.00000 -0.00025 -0.00025 -2.15555 D40 -3.09965 0.00000 0.00000 0.00035 0.00035 -3.09930 D41 -2.07123 0.00000 0.00000 0.00026 0.00026 -2.07097 D42 -2.54990 0.00000 0.00000 0.00000 0.00000 -2.54989 D43 2.72455 0.00001 0.00000 0.00044 0.00044 2.72499 D44 -2.53021 0.00000 0.00000 0.00035 0.00035 -2.52987 D45 -3.00888 0.00001 0.00000 0.00009 0.00009 -3.00879 D46 -1.43443 0.00000 0.00000 0.00018 0.00018 -1.43425 D47 -2.46278 0.00000 0.00000 0.00020 0.00020 -2.46258 D48 -1.98340 0.00000 0.00000 -0.00026 -0.00026 -1.98366 D49 2.70489 -0.00001 0.00000 0.00008 0.00008 2.70496 D50 1.67654 0.00000 0.00000 0.00010 0.00010 1.67663 D51 2.15592 -0.00001 0.00000 -0.00036 -0.00036 2.15555 D52 3.09899 0.00000 0.00000 0.00032 0.00032 3.09930 D53 2.07064 0.00000 0.00000 0.00034 0.00034 2.07097 D54 2.55002 0.00000 0.00000 -0.00012 -0.00012 2.54989 D55 -2.72530 0.00000 0.00000 0.00031 0.00031 -2.72499 D56 2.52954 0.00000 0.00000 0.00033 0.00033 2.52986 D57 3.00892 0.00000 0.00000 -0.00013 -0.00013 3.00879 D58 -2.54989 0.00000 0.00000 0.00000 0.00000 -2.54989 D59 -3.00884 0.00000 0.00000 0.00006 0.00006 -3.00879 D60 1.98404 0.00000 0.00000 -0.00038 -0.00038 1.98366 D61 -2.15529 0.00000 0.00000 -0.00026 -0.00026 -2.15555 D62 -3.09963 0.00000 0.00000 0.00032 0.00032 -3.09930 D63 2.72461 0.00000 0.00000 0.00038 0.00038 2.72499 D64 1.43431 0.00000 0.00000 -0.00006 -0.00006 1.43425 D65 -2.70502 0.00000 0.00000 0.00006 0.00006 -2.70496 D66 -2.07125 0.00000 0.00000 0.00028 0.00028 -2.07097 D67 -2.53020 0.00000 0.00000 0.00034 0.00034 -2.52987 D68 2.46268 0.00000 0.00000 -0.00010 -0.00010 2.46258 D69 -1.67665 0.00000 0.00000 0.00002 0.00002 -1.67663 D70 2.02923 0.00000 0.00000 0.00017 0.00017 2.02941 D71 0.90290 0.00000 0.00000 -0.00008 -0.00008 0.90281 D72 2.55004 0.00000 0.00000 -0.00015 -0.00015 2.54989 D73 3.00896 -0.00001 0.00000 -0.00017 -0.00017 3.00879 D74 -1.98329 0.00000 0.00000 -0.00037 -0.00037 -1.98366 D75 2.15592 -0.00001 0.00000 -0.00037 -0.00037 2.15555 D76 3.09897 0.00000 0.00000 0.00033 0.00033 3.09930 D77 -2.72530 -0.00001 0.00000 0.00031 0.00031 -2.72499 D78 -1.43436 0.00000 0.00000 0.00011 0.00011 -1.43425 D79 2.70485 0.00000 0.00000 0.00012 0.00012 2.70496 D80 2.07059 0.00000 0.00000 0.00039 0.00039 2.07097 D81 2.52951 0.00000 0.00000 0.00036 0.00036 2.52987 D82 -2.46275 0.00000 0.00000 0.00017 0.00017 -2.46258 D83 1.67646 0.00000 0.00000 0.00017 0.00017 1.67663 D84 -2.02980 0.00001 0.00000 0.00040 0.00040 -2.02941 D85 -0.90234 0.00000 0.00000 -0.00047 -0.00047 -0.90281 D86 0.41130 0.00000 0.00000 0.00036 0.00036 0.41166 D87 2.33917 0.00000 0.00000 0.00036 0.00036 2.33952 D88 -1.38848 0.00000 0.00000 0.00029 0.00029 -1.38819 D89 0.05549 0.00001 0.00000 0.00048 0.00048 0.05597 D90 1.98336 0.00001 0.00000 0.00048 0.00048 1.98384 D91 -1.74429 0.00000 0.00000 0.00042 0.00042 -1.74388 D92 -1.61239 0.00000 0.00000 0.00009 0.00009 -1.61230 D93 0.31548 0.00000 0.00000 0.00009 0.00009 0.31556 D94 2.87101 0.00000 0.00000 0.00002 0.00002 2.87103 D95 1.17459 0.00000 0.00000 0.00023 0.00023 1.17482 D96 3.10245 0.00000 0.00000 0.00023 0.00023 3.10268 D97 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D98 -0.41217 0.00000 0.00000 0.00052 0.00052 -0.41166 D99 -2.33956 0.00000 0.00000 0.00004 0.00004 -2.33952 D100 1.38822 0.00000 0.00000 -0.00003 -0.00003 1.38819 D101 -0.05650 -0.00001 0.00000 0.00052 0.00052 -0.05597 D102 -1.98388 -0.00001 0.00000 0.00004 0.00004 -1.98384 D103 1.74390 -0.00001 0.00000 -0.00003 -0.00003 1.74388 D104 1.61171 0.00000 0.00000 0.00059 0.00059 1.61230 D105 -0.31567 0.00000 0.00000 0.00011 0.00011 -0.31556 D106 -2.87107 0.00000 0.00000 0.00004 0.00004 -2.87103 D107 -1.17529 0.00000 0.00000 0.00047 0.00047 -1.17482 D108 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268 D109 0.62511 0.00000 0.00000 -0.00008 -0.00008 0.62503 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-6.623782D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6765 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7767 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.4569 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3923 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4568 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6765 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.4568 -DE/DX = 0.0 ! ! R23 R(6,16) 2.3925 -DE/DX = 0.0 ! ! R24 R(7,14) 2.4568 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7767 -DE/DX = 0.0 ! ! R26 R(8,14) 2.3924 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1892 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4698 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.41 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8115 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.3969 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.7958 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5015 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.229 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9323 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.224 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9384 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1404 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1421 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5685 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4488 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4501 -DE/DX = 0.0 ! ! A18 A(13,1,16) 54.7971 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.0146 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8647 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.335 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8215 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0578 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0665 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5236 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2626 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6749 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.8032 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2347 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5926 -DE/DX = 0.0 ! ! A31 A(1,6,7) 119.017 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.8629 -DE/DX = 0.0 ! ! A33 A(1,6,15) 127.3251 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A35 A(7,6,9) 131.0612 -DE/DX = 0.0 ! ! A36 A(7,6,15) 87.0543 -DE/DX = 0.0 ! ! A37 A(7,6,16) 85.5405 -DE/DX = 0.0 ! ! A38 A(8,6,15) 82.2855 -DE/DX = 0.0 ! ! A39 A(8,6,16) 122.6865 -DE/DX = 0.0 ! ! A40 A(9,6,15) 48.8051 -DE/DX = 0.0 ! ! A41 A(9,6,16) 49.2332 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5931 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1406 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1417 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4698 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5691 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4503 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4127 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2221 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.45 -DE/DX = 0.0 ! ! A51 A(5,9,8) 54.798 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8133 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9362 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.395 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2332 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.7948 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9374 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1935 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1865 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.5016 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.8029 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.2325 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0622 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5937 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3311 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0713 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.258 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5301 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6709 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0151 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8676 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8197 -DE/DX = 0.0 ! ! A73 A(1,14,7) 48.807 -DE/DX = 0.0 ! ! A74 A(1,14,8) 49.2341 -DE/DX = 0.0 ! ! A75 A(1,14,15) 131.0643 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5927 -DE/DX = 0.0 ! ! A77 A(7,14,9) 127.3288 -DE/DX = 0.0 ! ! A78 A(7,14,15) 87.0561 -DE/DX = 0.0 ! ! A79 A(7,14,16) 82.2878 -DE/DX = 0.0 ! ! A80 A(8,14,15) 85.5414 -DE/DX = 0.0 ! ! A81 A(8,14,16) 122.688 -DE/DX = 0.0 ! ! A82 A(9,14,15) 119.013 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.8606 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8238 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0735 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4926 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) -92.3807 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7532 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8277 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) 67.299 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) 134.0205 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) -79.5605 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 23.5662 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 113.6328 -DE/DX = 0.0 ! ! D11 D(16,1,3,5) -99.9481 -DE/DX = 0.0 ! ! D12 D(16,1,3,12) 3.1786 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -18.0827 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -164.5025 -DE/DX = 0.0 ! ! D15 D(2,1,6,15) 92.3465 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -177.7623 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 35.818 -DE/DX = 0.0 ! ! D18 D(3,1,6,15) -67.3331 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -134.0423 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 79.538 -DE/DX = 0.0 ! ! D21 D(11,1,6,15) -23.6131 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -113.6644 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 99.9159 -DE/DX = 0.0 ! ! D24 D(13,1,6,15) -3.2352 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) 138.6407 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) -138.641 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -179.9775 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 97.2641 -DE/DX = 0.0 ! ! D29 D(13,1,9,8) 179.9824 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) 138.6459 -DE/DX = 0.0 ! ! D31 D(16,1,9,5) 179.9808 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) -97.3009 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) -138.6374 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) 82.174 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) 141.0983 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) 113.6726 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -154.9885 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -96.0641 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) -123.4898 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) -177.5971 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) -118.6728 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) -146.0984 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 156.1052 -DE/DX = 0.0 ! ! D44 D(16,1,11,5) -144.9704 -DE/DX = 0.0 ! ! D45 D(16,1,11,12) -172.3961 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) -82.1869 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) -141.107 -DE/DX = 0.0 ! ! D48 D(2,1,14,15) -113.6405 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) 154.9785 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) 96.0584 -DE/DX = 0.0 ! ! D51 D(3,1,14,15) 123.5249 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) 177.5588 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) 118.6387 -DE/DX = 0.0 ! ! D54 D(11,1,14,15) 146.1052 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -156.1481 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 144.9317 -DE/DX = 0.0 ! ! D57 D(13,1,14,15) 172.3983 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) -146.0982 -DE/DX = 0.0 ! ! D59 D(4,3,9,8) -172.3941 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) 113.6771 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) -123.4891 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) -177.5956 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 156.1085 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) 82.1798 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) -154.9865 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) -118.674 -DE/DX = 0.0 ! ! D67 D(13,3,9,8) -144.9699 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) 141.1013 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) -96.065 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) 116.2666 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) 51.7321 -DE/DX = 0.0 ! ! D72 D(7,6,9,3) 146.1066 -DE/DX = 0.0 ! ! D73 D(7,6,9,5) 172.4008 -DE/DX = 0.0 ! ! D74 D(7,6,9,10) -113.6342 -DE/DX = 0.0 ! ! D75 D(7,6,9,11) 123.5251 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) 177.5579 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -156.1479 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) -82.1829 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) 154.9764 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) 118.6358 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 144.93 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) -141.105 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) 96.0543 -DE/DX = 0.0 ! ! D84 D(14,6,16,1) -116.2991 -DE/DX = 0.0 ! ! D85 D(6,8,9,14) -51.7002 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) 23.5657 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) 134.0243 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) -79.5542 -DE/DX = 0.0 ! ! D89 D(8,9,11,4) 3.1793 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 113.638 -DE/DX = 0.0 ! ! D91 D(8,9,11,13) -99.9406 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) -92.3832 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) 18.0755 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) 164.4969 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) 67.2988 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) 177.7575 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) -35.821 -DE/DX = 0.0 ! ! D98 D(3,9,14,7) -23.6158 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -134.0469 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 79.5394 -DE/DX = 0.0 ! ! D101 D(5,9,14,7) -3.2369 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -113.6681 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 99.9183 -DE/DX = 0.0 ! ! D104 D(10,9,14,7) 92.3444 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) -18.0868 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) -164.5004 -DE/DX = 0.0 ! ! D107 D(11,9,14,7) -67.3391 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -177.7702 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 35.8162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RHF|3-21G|C6H10|LL4010|29-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-0.5136668665,0.7621424392,0.0886040724|H,-0.5156763901,-0 .3118646735,0.0255134276|C,-1.7235704299,1.4301127568,-0.0528095764|H, -2.6405031226,0.8815514556,0.0739929901|H,-1.7871951833,2.4581192541,0 .2525490001|C,0.6879745476,1.4292163889,-0.1141451217|H,1.6097931673,0 .8800399525,-0.0339725025|H,0.7677193998,2.4571995501,0.1874266141|C,- 0.572280068,2.447472095,-2.2445701156|H,-0.5699142949,3.5214795056,-2. 1814887203|C,-1.7740911143,1.7807280736,-2.0418172186|H,-2.6957354673, 2.3302076827,-2.1218723616|H,-1.8542294307,0.7527857062,-2.343447457|C ,0.6374498087,1.7791608145,-2.1032169397|H,1.5545078476,2.3274388276,- 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 16:18:54 2012.