Entering Link 1 = C:\G09W\l1.exe PID= 4456. 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 02-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP2(2).chk -------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g geom=connectivity -------------------------------------------------------------- 1/5=1,10=4,18=120,38=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=4,18=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=1,18=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 -1.74925 1.86398 2.29943 H -1.69008 0.88072 2.71484 H -2.69412 2.37011 2.25841 C -0.58965 2.51355 1.85971 H -0.64894 3.50363 1.45828 C 0.64761 1.86275 1.93885 H 1.53318 2.35035 1.58533 H 0.707 0.86952 2.33317 C -1.73231 0.90023 0.32183 H -1.81254 1.90703 0.00336 H -2.61 0.31327 0.51196 C -0.47602 0.25126 0.28706 H -0.39532 -0.78291 0.54949 C 0.6746 0.96831 -0.07093 H 1.63298 0.50957 -0.01912 H 0.59343 2.01834 -0.29779 The following ModRedundant input section has been read: B 1 9 2.2000 B B 6 14 2.2000 B Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.069 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0727 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.2973 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5181 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3935 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.6146 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4002 calculate D2E/DX2 analytically ! ! R11 R(4,9) 2.5047 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.3042 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.7575 calculate D2E/DX2 analytically ! ! R14 R(4,16) 2.5099 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.071 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0703 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.5667 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.576 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.2427 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.3217 calculate D2E/DX2 analytically ! ! R22 R(8,12) 2.443 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.4064 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.059 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.0729 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.4144 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4022 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.0638 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0773 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8404 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.1959 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 114.024 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 74.2368 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9118 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.9096 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.8407 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 110.2376 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 44.981 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.0839 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.9 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 80.3638 calculate D2E/DX2 analytically ! ! A13 A(1,4,16) 124.6714 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 120.0152 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 109.8999 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 84.9465 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 123.1917 calculate D2E/DX2 analytically ! ! A18 A(5,4,16) 83.4655 calculate D2E/DX2 analytically ! ! A19 A(6,4,9) 97.9578 calculate D2E/DX2 analytically ! ! A20 A(6,4,10) 113.0882 calculate D2E/DX2 analytically ! ! A21 A(9,4,16) 63.907 calculate D2E/DX2 analytically ! ! A22 A(10,4,12) 49.1911 calculate D2E/DX2 analytically ! ! A23 A(10,4,16) 60.3772 calculate D2E/DX2 analytically ! ! A24 A(12,4,16) 47.8156 calculate D2E/DX2 analytically ! ! A25 A(4,6,7) 120.0255 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 120.0773 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 98.5207 calculate D2E/DX2 analytically ! ! A28 A(4,6,15) 122.6286 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 119.8842 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 115.8116 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 70.8506 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 70.0737 calculate D2E/DX2 analytically ! ! A33 A(8,6,15) 76.7809 calculate D2E/DX2 analytically ! ! A34 A(8,6,16) 115.6675 calculate D2E/DX2 analytically ! ! A35 A(12,6,15) 49.3444 calculate D2E/DX2 analytically ! ! A36 A(12,6,16) 52.4949 calculate D2E/DX2 analytically ! ! A37 A(15,6,16) 44.5737 calculate D2E/DX2 analytically ! ! A38 A(1,9,12) 103.2926 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 43.1576 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 51.926 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 108.0445 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 80.3743 calculate D2E/DX2 analytically ! ! A43 A(2,9,12) 90.2959 calculate D2E/DX2 analytically ! ! A44 A(3,9,4) 49.5283 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 70.148 calculate D2E/DX2 analytically ! ! A46 A(3,9,11) 82.8404 calculate D2E/DX2 analytically ! ! A47 A(3,9,12) 127.0766 calculate D2E/DX2 analytically ! ! A48 A(4,9,11) 128.0831 calculate D2E/DX2 analytically ! ! A49 A(10,9,11) 120.7609 calculate D2E/DX2 analytically ! ! A50 A(10,9,12) 119.7411 calculate D2E/DX2 analytically ! ! A51 A(11,9,12) 118.6825 calculate D2E/DX2 analytically ! ! A52 A(4,12,8) 48.2936 calculate D2E/DX2 analytically ! ! A53 A(4,12,13) 131.0082 calculate D2E/DX2 analytically ! ! A54 A(4,12,14) 76.1074 calculate D2E/DX2 analytically ! ! A55 A(6,12,9) 94.8728 calculate D2E/DX2 analytically ! ! A56 A(6,12,13) 114.5809 calculate D2E/DX2 analytically ! ! A57 A(8,12,9) 107.0617 calculate D2E/DX2 analytically ! ! A58 A(8,12,13) 90.1528 calculate D2E/DX2 analytically ! ! A59 A(9,12,13) 120.2919 calculate D2E/DX2 analytically ! ! A60 A(9,12,14) 120.0316 calculate D2E/DX2 analytically ! ! A61 A(13,12,14) 119.668 calculate D2E/DX2 analytically ! ! A62 A(7,14,8) 46.1119 calculate D2E/DX2 analytically ! ! A63 A(7,14,12) 115.1958 calculate D2E/DX2 analytically ! ! A64 A(7,14,15) 83.6151 calculate D2E/DX2 analytically ! ! A65 A(7,14,16) 66.2901 calculate D2E/DX2 analytically ! ! A66 A(8,14,15) 85.4979 calculate D2E/DX2 analytically ! ! A67 A(8,14,16) 104.5608 calculate D2E/DX2 analytically ! ! A68 A(12,14,15) 120.4186 calculate D2E/DX2 analytically ! ! A69 A(12,14,16) 119.3633 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 119.8974 calculate D2E/DX2 analytically ! ! A71 A(4,16,14) 92.683 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.0469 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.3158 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 58.0402 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) 77.0202 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -1.6705 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 178.6921 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,12) -124.5835 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) -105.6034 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 97.8714 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -81.7659 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,12) -25.0415 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -6.0615 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 178.8007 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.1127 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) 92.3126 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,15) 93.3811 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -0.8369 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) -179.5249 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -87.325 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) -86.2565 calculate D2E/DX2 analytically ! ! D21 D(9,4,6,7) 117.6967 calculate D2E/DX2 analytically ! ! D22 D(9,4,6,8) -60.9914 calculate D2E/DX2 analytically ! ! D23 D(9,4,6,14) 31.2086 calculate D2E/DX2 analytically ! ! D24 D(9,4,6,15) 32.277 calculate D2E/DX2 analytically ! ! D25 D(10,4,6,7) 96.9613 calculate D2E/DX2 analytically ! ! D26 D(10,4,6,8) -81.7268 calculate D2E/DX2 analytically ! ! D27 D(10,4,6,14) 10.4732 calculate D2E/DX2 analytically ! ! D28 D(10,4,6,15) 11.5417 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,2) -143.3042 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,3) -86.6523 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,11) -115.399 calculate D2E/DX2 analytically ! ! D32 D(6,4,9,2) 90.6968 calculate D2E/DX2 analytically ! ! D33 D(6,4,9,3) 147.3487 calculate D2E/DX2 analytically ! ! D34 D(6,4,9,11) 118.602 calculate D2E/DX2 analytically ! ! D35 D(16,4,9,2) 144.8784 calculate D2E/DX2 analytically ! ! D36 D(16,4,9,3) -158.4697 calculate D2E/DX2 analytically ! ! D37 D(16,4,9,11) 172.7836 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 59.4813 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,8) -101.289 calculate D2E/DX2 analytically ! ! D40 D(1,4,12,13) -61.6583 calculate D2E/DX2 analytically ! ! D41 D(1,4,12,14) -179.0858 calculate D2E/DX2 analytically ! ! D42 D(5,4,12,8) 138.9423 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,13) 178.573 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,14) 61.1455 calculate D2E/DX2 analytically ! ! D45 D(10,4,12,8) -175.7997 calculate D2E/DX2 analytically ! ! D46 D(10,4,12,13) -136.1691 calculate D2E/DX2 analytically ! ! D47 D(10,4,12,14) 106.4035 calculate D2E/DX2 analytically ! ! D48 D(16,4,12,8) 99.8717 calculate D2E/DX2 analytically ! ! D49 D(16,4,12,13) 139.5024 calculate D2E/DX2 analytically ! ! D50 D(16,4,12,14) 22.0749 calculate D2E/DX2 analytically ! ! D51 D(1,4,16,14) -54.0246 calculate D2E/DX2 analytically ! ! D52 D(5,4,16,14) -176.3177 calculate D2E/DX2 analytically ! ! D53 D(9,4,16,14) -60.3681 calculate D2E/DX2 analytically ! ! D54 D(10,4,16,14) -88.4302 calculate D2E/DX2 analytically ! ! D55 D(12,4,16,14) -28.3835 calculate D2E/DX2 analytically ! ! D56 D(7,6,12,9) -123.6224 calculate D2E/DX2 analytically ! ! D57 D(7,6,12,13) 109.8163 calculate D2E/DX2 analytically ! ! D58 D(15,6,12,9) -150.0255 calculate D2E/DX2 analytically ! ! D59 D(15,6,12,13) 83.4132 calculate D2E/DX2 analytically ! ! D60 D(16,6,12,9) -91.6634 calculate D2E/DX2 analytically ! ! D61 D(16,6,12,13) 141.7753 calculate D2E/DX2 analytically ! ! D62 D(6,8,12,14) 54.0658 calculate D2E/DX2 analytically ! ! D63 D(1,9,12,6) -26.2491 calculate D2E/DX2 analytically ! ! D64 D(1,9,12,8) -4.5365 calculate D2E/DX2 analytically ! ! D65 D(1,9,12,13) 95.9797 calculate D2E/DX2 analytically ! ! D66 D(1,9,12,14) -82.9596 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,6) -49.5466 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,8) -27.834 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,13) 72.6823 calculate D2E/DX2 analytically ! ! D70 D(2,9,12,14) -106.257 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,6) -25.1118 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,8) -3.3992 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,13) 97.1171 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,14) -81.8222 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,6) 61.5355 calculate D2E/DX2 analytically ! ! D76 D(10,9,12,8) 83.248 calculate D2E/DX2 analytically ! ! D77 D(10,9,12,13) -176.2357 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,14) 4.825 calculate D2E/DX2 analytically ! ! D79 D(11,9,12,6) -128.7235 calculate D2E/DX2 analytically ! ! D80 D(11,9,12,8) -107.0109 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,13) -6.4946 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,14) 174.566 calculate D2E/DX2 analytically ! ! D83 D(4,12,14,7) 27.6967 calculate D2E/DX2 analytically ! ! D84 D(4,12,14,15) 125.3809 calculate D2E/DX2 analytically ! ! D85 D(4,12,14,16) -48.1102 calculate D2E/DX2 analytically ! ! D86 D(9,12,14,7) 77.0725 calculate D2E/DX2 analytically ! ! D87 D(9,12,14,15) 174.7566 calculate D2E/DX2 analytically ! ! D88 D(9,12,14,16) 1.2655 calculate D2E/DX2 analytically ! ! D89 D(13,12,14,7) -101.8735 calculate D2E/DX2 analytically ! ! D90 D(13,12,14,15) -4.1894 calculate D2E/DX2 analytically ! ! D91 D(13,12,14,16) -177.6804 calculate D2E/DX2 analytically ! ! D92 D(7,14,16,4) -54.0045 calculate D2E/DX2 analytically ! ! D93 D(8,14,16,4) -27.6886 calculate D2E/DX2 analytically ! ! D94 D(12,14,16,4) 52.6383 calculate D2E/DX2 analytically ! ! D95 D(15,14,16,4) -120.8872 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.749247 1.863980 2.299428 2 1 0 -1.690080 0.880722 2.714835 3 1 0 -2.694120 2.370109 2.258405 4 6 0 -0.589653 2.513552 1.859706 5 1 0 -0.648939 3.503625 1.458283 6 6 0 0.647614 1.862751 1.938852 7 1 0 1.533177 2.350350 1.585335 8 1 0 0.706996 0.869518 2.333173 9 6 0 -1.732314 0.900231 0.321829 10 1 0 -1.812535 1.907026 0.003356 11 1 0 -2.610001 0.313267 0.511961 12 6 0 -0.476015 0.251264 0.287060 13 1 0 -0.395323 -0.782912 0.549485 14 6 0 0.674601 0.968306 -0.070934 15 1 0 1.632978 0.509567 -0.019120 16 1 0 0.593433 2.018338 -0.297792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069046 0.000000 3 H 1.072677 1.853294 0.000000 4 C 1.399985 2.146700 2.146700 0.000000 5 H 2.146308 3.089097 2.471400 1.070000 0.000000 6 C 2.423832 2.651668 3.395102 1.400227 2.145802 7 H 3.394229 3.718193 4.280590 2.146700 2.471400 8 H 2.650137 2.427296 3.718193 2.146700 3.089097 9 C 2.200000 2.393459 2.614563 2.504705 3.040212 10 H 2.297347 2.901795 2.465133 2.304202 2.453547 11 H 2.518065 2.453755 2.699582 3.277114 3.862599 12 C 2.876039 2.786443 3.646326 2.757549 3.461144 13 H 3.449848 3.022055 4.259862 3.552622 4.389150 14 C 3.506550 3.655120 4.328875 2.777318 3.243163 15 H 4.318512 4.319141 5.231875 3.533558 4.044039 16 H 3.501075 3.947724 4.179222 2.509925 2.614071 6 7 8 9 10 6 C 0.000000 7 H 1.070956 0.000000 8 H 1.070294 1.853294 0.000000 9 C 3.034019 3.789819 3.161754 0.000000 10 H 3.130565 3.727329 3.585040 1.059008 0.000000 11 H 3.879301 4.740017 3.824748 1.072852 1.853294 12 C 2.566681 3.182535 2.443017 1.414445 2.146700 13 H 3.165058 3.822228 2.669677 2.161561 3.089097 14 C 2.200000 2.321729 2.406354 2.439701 2.659429 15 H 2.575986 2.443914 2.553486 3.405005 3.718193 16 H 2.242703 2.130614 2.873092 2.653902 2.427296 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.399626 1.402222 2.143927 0.000000 15 H 4.280590 2.146700 2.471400 1.063773 0.000000 16 H 3.718193 2.146700 3.089097 1.077320 1.853294 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 1.723334 0.256957 0.274986 2 1 0 1.500277 0.518220 1.287334 3 1 0 2.504253 0.772332 -0.249598 4 6 0 1.037093 -0.791587 -0.349183 5 1 0 1.272417 -1.061517 -1.357478 6 6 0 0.036486 -1.482164 0.345459 7 1 0 -0.502953 -2.271904 -0.136478 8 1 0 -0.204950 -1.208005 1.351478 9 6 0 -0.011563 1.482450 -0.297988 10 1 0 0.297811 1.188345 -1.267157 11 1 0 0.371467 2.377810 0.152156 12 6 0 -1.096476 0.820824 0.323193 13 1 0 -1.455045 1.149699 1.276172 14 6 0 -1.693191 -0.285108 -0.298959 15 1 0 -2.453364 -0.838022 0.199073 16 1 0 -1.304002 -0.635183 -1.240552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8147162 3.7045955 2.4477921 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 230.4160508028 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) = -231.564594940 A.U. after 14 cycles Convg = 0.1803D-08 -V/T = 2.0020 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= 5.82D-02 9.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.80D-03 1.67D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 9.28D-08 4.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 6.74D-10 3.95D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 3.49D-12 2.49D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17986 -11.17843 -11.16234 -11.16177 -11.15808 Alpha occ. eigenvalues -- -11.15739 -1.09585 -1.02679 -0.94660 -0.86795 Alpha occ. eigenvalues -- -0.76244 -0.75817 -0.65806 -0.63955 -0.61406 Alpha occ. eigenvalues -- -0.57241 -0.53632 -0.51643 -0.51270 -0.50749 Alpha occ. eigenvalues -- -0.47086 -0.30048 -0.26851 Alpha virt. eigenvalues -- 0.13021 0.18875 0.26667 0.27760 0.28832 Alpha virt. eigenvalues -- 0.29999 0.32585 0.34303 0.36716 0.37517 Alpha virt. eigenvalues -- 0.38799 0.39986 0.42043 0.52071 0.54579 Alpha virt. eigenvalues -- 0.56665 0.59103 0.88702 0.89677 0.93500 Alpha virt. eigenvalues -- 0.94836 0.97957 1.00538 1.02259 1.04684 Alpha virt. eigenvalues -- 1.06190 1.07795 1.12120 1.15802 1.19324 Alpha virt. eigenvalues -- 1.21389 1.27637 1.31475 1.32209 1.35116 Alpha virt. eigenvalues -- 1.36502 1.37559 1.41154 1.42271 1.43382 Alpha virt. eigenvalues -- 1.48640 1.60080 1.61518 1.65839 1.73143 Alpha virt. eigenvalues -- 1.74360 1.84612 2.10523 2.19522 2.25794 Alpha virt. eigenvalues -- 2.76911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.328489 0.398134 0.389749 0.432637 -0.035289 -0.107001 2 H 0.398134 0.437724 -0.017821 -0.049050 0.001573 0.001501 3 H 0.389749 -0.017821 0.455660 -0.048645 -0.000902 0.002775 4 C 0.432637 -0.049050 -0.048645 5.368770 0.405385 0.462491 5 H -0.035289 0.001573 -0.000902 0.405385 0.442895 -0.034044 6 C -0.107001 0.001501 0.002775 0.462491 -0.034044 5.401036 7 H 0.002817 0.000013 -0.000051 -0.049446 -0.000959 0.393911 8 H 0.001209 0.001465 0.000023 -0.050886 0.001611 0.403886 9 C 0.065476 -0.012031 -0.004283 -0.081016 -0.000284 -0.030717 10 H -0.022914 0.001092 -0.000164 -0.014556 0.000380 0.000850 11 H -0.006172 -0.000720 -0.000283 0.000764 -0.000010 0.000368 12 C -0.025900 -0.002182 0.000545 -0.056993 0.000588 -0.068804 13 H 0.000108 0.000265 -0.000002 0.000304 0.000002 0.000114 14 C -0.007178 0.000211 0.000006 -0.036078 0.000108 0.032585 15 H -0.000011 0.000002 0.000000 0.000918 -0.000004 -0.002342 16 H 0.000238 0.000016 -0.000001 -0.006738 0.000701 -0.020000 7 8 9 10 11 12 1 C 0.002817 0.001209 0.065476 -0.022914 -0.006172 -0.025900 2 H 0.000013 0.001465 -0.012031 0.001092 -0.000720 -0.002182 3 H -0.000051 0.000023 -0.004283 -0.000164 -0.000283 0.000545 4 C -0.049446 -0.050886 -0.081016 -0.014556 0.000764 -0.056993 5 H -0.000959 0.001611 -0.000284 0.000380 -0.000010 0.000588 6 C 0.393911 0.403886 -0.030717 0.000850 0.000368 -0.068804 7 H 0.463914 -0.017919 0.000420 -0.000027 -0.000001 0.000364 8 H -0.017919 0.450503 0.001030 0.000055 -0.000008 -0.007367 9 C 0.000420 0.001030 5.394158 0.408524 0.391687 0.443681 10 H -0.000027 0.000055 0.408524 0.456826 -0.017110 -0.051519 11 H -0.000001 -0.000008 0.391687 -0.017110 0.457565 -0.047320 12 C 0.000364 -0.007367 0.443681 -0.051519 -0.047320 5.325685 13 H -0.000023 0.000338 -0.032540 0.001547 -0.001008 0.405700 14 C -0.011231 -0.014393 -0.102981 0.001897 0.002712 0.449043 15 H -0.000714 -0.000167 0.002659 0.000029 -0.000048 -0.047644 16 H -0.002227 0.001309 0.001507 0.001423 0.000012 -0.049954 13 14 15 16 1 C 0.000108 -0.007178 -0.000011 0.000238 2 H 0.000265 0.000211 0.000002 0.000016 3 H -0.000002 0.000006 0.000000 -0.000001 4 C 0.000304 -0.036078 0.000918 -0.006738 5 H 0.000002 0.000108 -0.000004 0.000701 6 C 0.000114 0.032585 -0.002342 -0.020000 7 H -0.000023 -0.011231 -0.000714 -0.002227 8 H 0.000338 -0.014393 -0.000167 0.001309 9 C -0.032540 -0.102981 0.002659 0.001507 10 H 0.001547 0.001897 0.000029 0.001423 11 H -0.001008 0.002712 -0.000048 0.000012 12 C 0.405700 0.449043 -0.047644 -0.049954 13 H 0.444127 -0.036475 -0.000809 0.001638 14 C -0.036475 5.353509 0.388062 0.401772 15 H -0.000809 0.388062 0.454032 -0.019269 16 H 0.001638 0.401772 -0.019269 0.453118 Mulliken atomic charges: 1 1 C -0.414392 2 H 0.239808 3 H 0.223394 4 C -0.277862 5 H 0.218249 6 C -0.436607 7 H 0.221160 8 H 0.229312 9 C -0.445288 10 H 0.233666 11 H 0.219575 12 C -0.267922 13 H 0.216715 14 C -0.421570 15 H 0.225308 16 H 0.236455 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048811 4 C -0.059613 6 C 0.013864 9 C 0.007953 12 C -0.051207 14 C 0.040193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.831487 2 H 0.341239 3 H 0.541402 4 C -0.494067 5 H 0.480137 6 C -0.809200 7 H 0.464416 8 H 0.326358 9 C -0.881006 10 H 0.313808 11 H 0.513329 12 C -0.528792 13 H 0.504845 14 C -0.762054 15 H 0.530143 16 H 0.290931 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051153 2 H 0.000000 3 H 0.000000 4 C -0.013930 5 H 0.000000 6 C -0.018426 7 H 0.000000 8 H 0.000000 9 C -0.053869 10 H 0.000000 11 H 0.000000 12 C -0.023947 13 H 0.000000 14 C 0.059020 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.3049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0351 Y= -0.0195 Z= 0.0496 Tot= 0.0638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2921 YY= -41.0674 ZZ= -36.9254 XY= 5.3617 XZ= -2.5888 YZ= 2.6887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8638 YY= -1.6391 ZZ= 2.5029 XY= 5.3617 XZ= -2.5888 YZ= 2.6887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8641 YYY= 1.7674 ZZZ= 0.4637 XYY= -1.2363 XXY= 0.1360 XXZ= 1.0158 XZZ= 0.8108 YZZ= -0.3462 YYZ= 0.2242 XYZ= -0.4376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -392.6410 YYYY= -313.7763 ZZZZ= -92.1382 XXXY= 25.1097 XXXZ= -15.8986 YYYX= 20.5683 YYYZ= 13.2002 ZZZX= -5.3780 ZZZY= 5.7610 XXYY= -120.3329 XXZZ= -80.0687 YYZZ= -67.5425 XXYZ= 3.3166 YYXZ= -3.9646 ZZXY= 1.8862 N-N= 2.304160508028D+02 E-N=-9.989648596945D+02 KE= 2.311086371262D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.326 5.591 66.472 -0.025 1.896 47.324 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 0.023492192 -0.002708528 -0.048852171 2 1 -0.000881643 0.006755649 0.016060109 3 1 -0.001437275 -0.003077095 0.004224442 4 6 0.026491038 -0.009068158 0.068047021 5 1 -0.000835592 0.002066081 -0.002287613 6 6 -0.023156921 0.017136997 -0.026078283 7 1 0.005699200 0.002634094 0.016851695 8 1 0.006414924 0.008866239 0.014811577 9 6 0.020960653 -0.026589531 0.024100027 10 1 -0.009024537 -0.003360286 -0.023072830 11 1 -0.003973911 0.003666981 -0.008505820 12 6 -0.015071320 0.022435837 -0.051429628 13 1 -0.000277181 -0.002014722 0.002035040 14 6 -0.038636901 -0.001806414 0.046548604 15 1 0.007177370 -0.001220620 -0.008058806 16 1 0.003059904 -0.013716526 -0.024393364 ------------------------------------------------------------------- Cartesian Forces: Max 0.068047021 RMS 0.021059239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024140960 RMS 0.004626871 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 --- -0.02941 0.00370 0.00504 0.00672 0.00815 Eigenvalues --- 0.00968 0.01112 0.01140 0.01161 0.01319 Eigenvalues --- 0.01345 0.01380 0.01476 0.01519 0.01723 Eigenvalues --- 0.01779 0.01933 0.02184 0.02421 0.02837 Eigenvalues --- 0.04032 0.05144 0.05517 0.06304 0.06792 Eigenvalues --- 0.07694 0.09060 0.10366 0.20194 0.24233 Eigenvalues --- 0.25948 0.27985 0.30162 0.30377 0.31315 Eigenvalues --- 0.33336 0.33703 0.33793 0.35229 0.38150 Eigenvalues --- 0.40459 0.40508 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31300 0.28224 -0.23564 0.22654 -0.17210 D13 D82 R21 D17 R26 1 -0.16286 -0.15249 0.13165 -0.12720 0.12628 RFO step: Lambda0=2.215553664D-04 Lambda=-3.52882146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.01721655 RMS(Int)= 0.00060512 Iteration 2 RMS(Cart)= 0.00027912 RMS(Int)= 0.00048587 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02021 0.00139 0.00000 0.00122 0.00139 2.02159 R2 2.02707 0.00169 0.00000 0.00185 0.00219 2.02926 R3 2.64559 -0.01643 0.00000 -0.02776 -0.02731 2.61828 R4 4.15740 -0.00233 0.00000 -0.01915 -0.01860 4.13880 R5 4.34136 0.00058 0.00000 0.02912 0.02972 4.37108 R6 4.75845 0.00382 0.00000 0.02268 0.02306 4.78152 R7 4.52298 0.00067 0.00000 0.02632 0.02634 4.54932 R8 4.94081 -0.00198 0.00000 -0.02273 -0.02336 4.91744 R9 2.02201 0.00282 0.00000 0.00425 0.00425 2.02625 R10 2.64605 -0.02414 0.00000 -0.02629 -0.02635 2.61970 R11 4.73321 0.00555 0.00000 0.07691 0.07623 4.80944 R12 4.35431 0.01343 0.00000 0.14051 0.14009 4.49440 R13 5.21101 -0.00477 0.00000 0.02399 0.02370 5.23471 R14 4.74307 -0.00152 0.00000 0.04697 0.04647 4.78954 R15 2.02381 -0.00220 0.00000 -0.00182 -0.00165 2.02217 R16 2.02256 -0.00324 0.00000 -0.00270 -0.00285 2.01972 R17 4.85032 0.00242 0.00000 0.04817 0.04776 4.89808 R18 4.15740 -0.00094 0.00000 -0.04635 -0.04539 4.11201 R19 4.86791 0.00292 0.00000 -0.02358 -0.02367 4.84424 R20 4.23809 0.00330 0.00000 0.04085 0.04059 4.27869 R21 4.38743 0.00962 0.00000 0.06276 0.06248 4.44991 R22 4.61663 0.00879 0.00000 0.11189 0.11099 4.72763 R23 4.54735 -0.00194 0.00000 -0.00427 -0.00337 4.54398 R24 2.00123 0.00256 0.00000 0.00623 0.00623 2.00746 R25 2.02740 -0.00299 0.00000 -0.00109 -0.00133 2.02607 R26 2.67291 -0.02356 0.00000 -0.04030 -0.04028 2.63264 R27 2.02201 0.00243 0.00000 0.00419 0.00419 2.02619 R28 2.64982 -0.01794 0.00000 -0.02753 -0.02658 2.62324 R29 2.01024 0.00606 0.00000 0.00927 0.00953 2.01977 R30 2.03584 -0.00845 0.00000 -0.01070 -0.00992 2.02592 A1 2.09161 -0.00778 0.00000 -0.02540 -0.02608 2.06553 A2 2.09781 0.00384 0.00000 0.00699 0.00565 2.10347 A3 1.99009 0.00178 0.00000 0.02292 0.02243 2.01252 A4 1.29568 0.00126 0.00000 0.02644 0.02603 1.32170 A5 2.09286 0.00363 0.00000 0.01545 0.01512 2.10798 A6 1.49941 -0.00023 0.00000 -0.00199 -0.00246 1.49695 A7 1.53311 -0.00226 0.00000 -0.01317 -0.01360 1.51951 A8 1.92401 0.00547 0.00000 0.04266 0.04268 1.96669 A9 0.78507 -0.00167 0.00000 -0.00925 -0.00950 0.77557 A10 2.09586 0.00180 0.00000 0.00083 0.00034 2.09619 A11 2.09265 -0.00105 0.00000 0.00461 0.00445 2.09710 A12 1.40261 -0.00518 0.00000 -0.03452 -0.03457 1.36804 A13 2.17593 -0.00775 0.00000 -0.04476 -0.04504 2.13089 A14 2.09466 -0.00077 0.00000 -0.00569 -0.00591 2.08875 A15 1.91811 0.00008 0.00000 -0.00440 -0.00441 1.91371 A16 1.48260 0.00015 0.00000 0.00207 0.00207 1.48467 A17 2.15010 -0.00204 0.00000 -0.00849 -0.00856 2.14154 A18 1.45675 0.00062 0.00000 0.00181 0.00197 1.45872 A19 1.70969 -0.00096 0.00000 -0.00021 -0.00013 1.70956 A20 1.97376 -0.00056 0.00000 -0.00804 -0.00797 1.96579 A21 1.11539 -0.00577 0.00000 -0.01491 -0.01509 1.10030 A22 0.85855 -0.00395 0.00000 -0.01767 -0.01758 0.84097 A23 1.05378 -0.00510 0.00000 -0.01572 -0.01579 1.03799 A24 0.83454 -0.00271 0.00000 -0.00770 -0.00804 0.82650 A25 2.09484 0.00253 0.00000 0.01535 0.01433 2.10917 A26 2.09574 0.00163 0.00000 -0.00046 -0.00131 2.09443 A27 1.71951 -0.00082 0.00000 0.00011 -0.00033 1.71918 A28 2.14027 0.00017 0.00000 0.00372 0.00338 2.14366 A29 2.09237 -0.00403 0.00000 -0.01311 -0.01470 2.07767 A30 2.02129 0.00125 0.00000 0.04274 0.04252 2.06381 A31 1.23658 0.00233 0.00000 0.03968 0.03980 1.27637 A32 1.22302 0.00491 0.00000 0.05017 0.05020 1.27321 A33 1.34008 0.00058 0.00000 0.01884 0.01917 1.35925 A34 2.01878 -0.00206 0.00000 0.01791 0.01766 2.03644 A35 0.86122 -0.00196 0.00000 -0.00170 -0.00187 0.85935 A36 0.91621 -0.00434 0.00000 -0.01201 -0.01231 0.90390 A37 0.77796 -0.00354 0.00000 -0.00637 -0.00663 0.77133 A38 1.80280 -0.00237 0.00000 -0.01539 -0.01568 1.78711 A39 0.75324 -0.00103 0.00000 -0.00443 -0.00456 0.74869 A40 0.90628 -0.00295 0.00000 -0.01525 -0.01528 0.89100 A41 1.88573 0.00121 0.00000 0.02115 0.02106 1.90679 A42 1.40280 0.00330 0.00000 0.02569 0.02553 1.42833 A43 1.57596 -0.00100 0.00000 -0.00921 -0.00915 1.56681 A44 0.86443 -0.00238 0.00000 -0.00553 -0.00556 0.85887 A45 1.22431 0.00117 0.00000 0.02181 0.02193 1.24624 A46 1.44584 0.00128 0.00000 0.00913 0.00926 1.45510 A47 2.21790 -0.00171 0.00000 -0.01243 -0.01256 2.20535 A48 2.23547 -0.00035 0.00000 0.00777 0.00771 2.24318 A49 2.10768 -0.00461 0.00000 -0.02408 -0.02455 2.08313 A50 2.08988 0.00247 0.00000 0.00294 0.00273 2.09260 A51 2.07140 0.00151 0.00000 0.01470 0.01479 2.08619 A52 0.84288 -0.00510 0.00000 -0.01600 -0.01606 0.82682 A53 2.28653 -0.00330 0.00000 -0.01722 -0.01732 2.26920 A54 1.32832 -0.00336 0.00000 -0.02735 -0.02759 1.30073 A55 1.65584 -0.00023 0.00000 0.01413 0.01426 1.67011 A56 1.99981 -0.00014 0.00000 -0.00864 -0.00879 1.99102 A57 1.86858 -0.00074 0.00000 0.00770 0.00774 1.87632 A58 1.57346 0.00083 0.00000 -0.00228 -0.00235 1.57112 A59 2.09949 -0.00227 0.00000 -0.01084 -0.01074 2.08875 A60 2.09495 0.00056 0.00000 0.01014 0.00989 2.10484 A61 2.08860 0.00166 0.00000 0.00010 -0.00036 2.08824 A62 0.80480 -0.00277 0.00000 -0.00913 -0.00966 0.79515 A63 2.01055 0.00417 0.00000 0.04035 0.03986 2.05041 A64 1.45936 -0.00186 0.00000 -0.00069 -0.00065 1.45871 A65 1.15698 0.00220 0.00000 0.04002 0.04003 1.19701 A66 1.49222 0.00153 0.00000 0.00852 0.00824 1.50046 A67 1.82493 0.00281 0.00000 0.04380 0.04323 1.86816 A68 2.10170 0.00424 0.00000 0.01742 0.01618 2.11788 A69 2.08328 0.00692 0.00000 0.02171 0.01893 2.10221 A70 2.09260 -0.01014 0.00000 -0.02815 -0.02951 2.06309 A71 1.61762 -0.00679 0.00000 -0.05168 -0.05134 1.56629 D1 -3.12496 0.00293 0.00000 0.03172 0.03197 -3.09299 D2 0.02296 0.00675 0.00000 0.07659 0.07716 0.10013 D3 1.01299 0.00800 0.00000 0.06153 0.06147 1.07447 D4 1.34426 0.00646 0.00000 0.06281 0.06259 1.40685 D5 -0.02916 -0.00511 0.00000 -0.04347 -0.04376 -0.07292 D6 3.11877 -0.00129 0.00000 0.00139 0.00144 3.12020 D7 -2.17439 -0.00004 0.00000 -0.01366 -0.01426 -2.18865 D8 -1.84313 -0.00158 0.00000 -0.01239 -0.01314 -1.85626 D9 1.70818 -0.00270 0.00000 -0.02508 -0.02497 1.68321 D10 -1.42708 0.00113 0.00000 0.01978 0.02023 -1.40685 D11 -0.43706 0.00238 0.00000 0.00473 0.00454 -0.43252 D12 -0.10579 0.00083 0.00000 0.00600 0.00566 -0.10013 D13 3.12066 -0.00084 0.00000 0.00882 0.00880 3.12946 D14 0.00197 -0.00744 0.00000 -0.08107 -0.08111 -0.07914 D15 1.61116 -0.00750 0.00000 -0.05683 -0.05706 1.55409 D16 1.62981 -0.00546 0.00000 -0.05387 -0.05415 1.57566 D17 -0.01461 0.00298 0.00000 0.05363 0.05378 0.03918 D18 -3.13330 -0.00362 0.00000 -0.03626 -0.03613 3.11375 D19 -1.52411 -0.00368 0.00000 -0.01202 -0.01209 -1.53619 D20 -1.50546 -0.00165 0.00000 -0.00906 -0.00917 -1.51463 D21 2.05419 0.00200 0.00000 0.04529 0.04544 2.09964 D22 -1.06450 -0.00460 0.00000 -0.04459 -0.04447 -1.10897 D23 0.54469 -0.00466 0.00000 -0.02035 -0.02042 0.52427 D24 0.56334 -0.00262 0.00000 -0.01739 -0.01750 0.54584 D25 1.69229 0.00242 0.00000 0.04818 0.04835 1.74065 D26 -1.42640 -0.00419 0.00000 -0.04171 -0.04156 -1.46796 D27 0.18279 -0.00424 0.00000 -0.01747 -0.01752 0.16528 D28 0.20144 -0.00221 0.00000 -0.01451 -0.01460 0.18684 D29 -2.50113 -0.00237 0.00000 -0.00321 -0.00292 -2.50405 D30 -1.51237 -0.00139 0.00000 0.00052 0.00069 -1.51167 D31 -2.01409 0.00066 0.00000 0.01154 0.01144 -2.00265 D32 1.58296 -0.00098 0.00000 0.00536 0.00583 1.58879 D33 2.57172 0.00000 0.00000 0.00909 0.00944 2.58116 D34 2.07000 0.00204 0.00000 0.02011 0.02019 2.09019 D35 2.52861 0.00004 0.00000 -0.00016 -0.00001 2.52860 D36 -2.76582 0.00103 0.00000 0.00357 0.00360 -2.76222 D37 3.01564 0.00307 0.00000 0.01460 0.01435 3.02999 D38 1.03814 -0.00037 0.00000 -0.01298 -0.01281 1.02533 D39 -1.76783 0.00098 0.00000 -0.01748 -0.01741 -1.78524 D40 -1.07614 -0.00106 0.00000 -0.02072 -0.02055 -1.09669 D41 -3.12564 0.00015 0.00000 0.00539 0.00503 -3.12060 D42 2.42500 0.00257 0.00000 0.00569 0.00547 2.43047 D43 3.11669 0.00054 0.00000 0.00245 0.00233 3.11902 D44 1.06719 0.00174 0.00000 0.02857 0.02792 1.09511 D45 -3.06828 -0.00032 0.00000 -0.00529 -0.00528 -3.07357 D46 -2.37660 -0.00236 0.00000 -0.00853 -0.00843 -2.38502 D47 1.85709 -0.00115 0.00000 0.01758 0.01716 1.87425 D48 1.74309 0.00226 0.00000 -0.00136 -0.00145 1.74164 D49 2.43478 0.00023 0.00000 -0.00460 -0.00459 2.43018 D50 0.38528 0.00143 0.00000 0.02151 0.02099 0.40627 D51 -0.94291 0.00153 0.00000 -0.02324 -0.02231 -0.96522 D52 -3.07733 0.00115 0.00000 -0.01213 -0.01161 -3.08893 D53 -1.05362 0.00298 0.00000 -0.01291 -0.01243 -1.06605 D54 -1.54340 0.00145 0.00000 -0.00929 -0.00887 -1.55227 D55 -0.49539 0.00013 0.00000 -0.02092 -0.02034 -0.51572 D56 -2.15762 -0.00352 0.00000 -0.01508 -0.01467 -2.17229 D57 1.91666 -0.00062 0.00000 -0.00731 -0.00698 1.90968 D58 -2.61844 -0.00162 0.00000 -0.00952 -0.00929 -2.62773 D59 1.45583 0.00128 0.00000 -0.00175 -0.00160 1.45423 D60 -1.59983 -0.00341 0.00000 -0.01117 -0.01114 -1.61097 D61 2.47445 -0.00051 0.00000 -0.00340 -0.00345 2.47099 D62 0.94363 0.00072 0.00000 -0.00735 -0.00774 0.93588 D63 -0.45813 0.00351 0.00000 0.01138 0.01151 -0.44662 D64 -0.07918 0.00251 0.00000 0.00838 0.00847 -0.07071 D65 1.67516 0.00210 0.00000 0.00602 0.00603 1.68119 D66 -1.44792 0.00486 0.00000 0.04368 0.04372 -1.40420 D67 -0.86475 0.00247 0.00000 0.01082 0.01087 -0.85388 D68 -0.48579 0.00148 0.00000 0.00781 0.00783 -0.47797 D69 1.26855 0.00106 0.00000 0.00545 0.00539 1.27393 D70 -1.85453 0.00382 0.00000 0.04311 0.04307 -1.81146 D71 -0.43828 0.00136 0.00000 0.00543 0.00560 -0.43269 D72 -0.05933 0.00036 0.00000 0.00243 0.00256 -0.05677 D73 1.69501 -0.00005 0.00000 0.00007 0.00012 1.69513 D74 -1.42807 0.00271 0.00000 0.03773 0.03780 -1.39027 D75 1.07400 0.00384 0.00000 0.03065 0.03059 1.10459 D76 1.45295 0.00284 0.00000 0.02764 0.02755 1.48050 D77 -3.07589 0.00243 0.00000 0.02528 0.02511 -3.05078 D78 0.08421 0.00519 0.00000 0.06294 0.06280 0.14701 D79 -2.24665 -0.00059 0.00000 -0.01199 -0.01182 -2.25847 D80 -1.86769 -0.00159 0.00000 -0.01500 -0.01487 -1.88256 D81 -0.11335 -0.00200 0.00000 -0.01736 -0.01730 -0.13066 D82 3.04675 0.00075 0.00000 0.02030 0.02038 3.06713 D83 0.48340 -0.00289 0.00000 -0.00788 -0.00771 0.47569 D84 2.18831 -0.00019 0.00000 0.02734 0.02817 2.21648 D85 -0.83968 -0.00982 0.00000 -0.08188 -0.08289 -0.92257 D86 1.34517 -0.00029 0.00000 -0.01083 -0.01108 1.33409 D87 3.05008 0.00241 0.00000 0.02439 0.02480 3.07488 D88 0.02209 -0.00722 0.00000 -0.08483 -0.08626 -0.06417 D89 -1.77803 0.00249 0.00000 0.02671 0.02671 -1.75132 D90 -0.07312 0.00519 0.00000 0.06193 0.06259 -0.01053 D91 -3.10111 -0.00444 0.00000 -0.04729 -0.04847 3.13360 D92 -0.94256 0.00532 0.00000 0.01751 0.01687 -0.92569 D93 -0.48326 -0.00076 0.00000 -0.00665 -0.00734 -0.49060 D94 0.91871 0.00925 0.00000 0.07722 0.07798 0.99670 D95 -2.10988 -0.00127 0.00000 -0.03442 -0.03255 -2.14243 Item Value Threshold Converged? Maximum Force 0.024141 0.000450 NO RMS Force 0.004627 0.000300 NO Maximum Displacement 0.074593 0.001800 NO RMS Displacement 0.017277 0.001200 NO Predicted change in Energy=-1.727921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.722342 1.855132 2.274865 2 1 0 -1.665660 0.882453 2.716578 3 1 0 -2.675590 2.348903 2.249701 4 6 0 -0.571023 2.515648 1.877517 5 1 0 -0.631655 3.508307 1.476684 6 6 0 0.656359 1.874154 1.939221 7 1 0 1.551011 2.369957 1.624808 8 1 0 0.726856 0.894711 2.361155 9 6 0 -1.741039 0.887041 0.310368 10 1 0 -1.837116 1.886982 -0.035140 11 1 0 -2.623933 0.305653 0.489224 12 6 0 -0.499141 0.256714 0.275812 13 1 0 -0.421256 -0.777934 0.546153 14 6 0 0.647680 0.971902 -0.040871 15 1 0 1.613510 0.515045 -0.012195 16 1 0 0.583912 2.005026 -0.320016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069780 0.000000 3 H 1.073836 1.840763 0.000000 4 C 1.385533 2.137658 2.143718 0.000000 5 H 2.135340 3.082469 2.473751 1.072248 0.000000 6 C 2.402340 2.641879 3.379891 1.386286 2.131520 7 H 3.376753 3.708315 4.272597 2.141988 2.466132 8 H 2.632190 2.418803 3.701855 2.132096 3.075504 9 C 2.190160 2.407395 2.602199 2.545045 3.076047 10 H 2.313074 2.934353 2.477278 2.378333 2.523380 11 H 2.530270 2.492407 2.697558 3.320523 3.898877 12 C 2.836790 2.776626 3.606996 2.770092 3.468791 13 H 3.407977 3.002694 4.214404 3.555649 4.391129 14 C 3.429246 3.600426 4.264618 2.747471 3.220717 15 H 4.260796 4.281839 5.184166 3.513631 4.027051 16 H 3.474865 3.942290 4.164859 2.534514 2.639240 6 7 8 9 10 6 C 0.000000 7 H 1.070084 0.000000 8 H 1.068787 1.843310 0.000000 9 C 3.061873 3.842445 3.208783 0.000000 10 H 3.180516 3.803695 3.647024 1.062304 0.000000 11 H 3.914460 4.793857 3.883156 1.072149 1.842455 12 C 2.591953 3.238628 2.501752 1.393131 2.131816 13 H 3.183623 3.868146 2.722155 2.137653 3.073164 14 C 2.175981 2.354793 2.404569 2.415894 2.647945 15 H 2.563462 2.474749 2.561853 3.390490 3.713429 16 H 2.264184 2.202452 2.905497 2.655687 2.440588 11 12 13 14 15 11 H 0.000000 12 C 2.136043 0.000000 13 H 2.455441 1.072216 0.000000 14 C 3.380583 1.388157 2.132873 0.000000 15 H 4.272141 2.147784 2.474634 1.068816 0.000000 16 H 3.719276 2.141171 3.083096 1.072070 1.837082 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 1.667354 0.355169 0.270467 2 1 0 1.452741 0.583091 1.293415 3 1 0 2.422603 0.929610 -0.232266 4 6 0 1.087754 -0.744206 -0.342020 5 1 0 1.341809 -0.992251 -1.353773 6 6 0 0.132135 -1.491707 0.328668 7 1 0 -0.330643 -2.336247 -0.137882 8 1 0 -0.106734 -1.265133 1.345483 9 6 0 -0.116324 1.497317 -0.287020 10 1 0 0.198073 1.255572 -1.272516 11 1 0 0.206881 2.418261 0.156721 12 6 0 -1.139026 0.767090 0.314365 13 1 0 -1.510825 1.065884 1.274643 14 6 0 -1.635111 -0.381467 -0.287046 15 1 0 -2.376797 -0.983880 0.191880 16 1 0 -1.277797 -0.688078 -1.250192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7645978 3.7913680 2.4616346 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 231.2528151414 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) = -231.581847133 A.U. after 13 cycles Convg = 0.8069D-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 0.010947724 -0.006259493 -0.037542866 2 1 -0.000209481 0.006031591 0.013319885 3 1 0.000017983 -0.001975470 0.002775235 4 6 0.018553826 0.001733331 0.054420145 5 1 -0.001105598 0.000865444 -0.001575492 6 6 -0.009937823 0.006814356 -0.025047133 7 1 0.004716900 0.003206851 0.013866126 8 1 0.005748539 0.006490963 0.013576279 9 6 0.008268867 -0.013224936 0.020909059 10 1 -0.007392974 -0.003884770 -0.019301539 11 1 -0.003347646 0.002263592 -0.006315680 12 6 -0.011158478 0.006699637 -0.041977324 13 1 0.000557305 -0.000840943 0.001698034 14 6 -0.019179041 0.002771420 0.039080021 15 1 0.002716438 -0.001301046 -0.006163222 16 1 0.000803459 -0.009390526 -0.021721525 ------------------------------------------------------------------- Cartesian Forces: Max 0.054420145 RMS 0.015804073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011215161 RMS 0.002854519 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 --- -0.02938 0.00370 0.00514 0.00677 0.00812 Eigenvalues --- 0.00967 0.01105 0.01135 0.01161 0.01305 Eigenvalues --- 0.01347 0.01370 0.01477 0.01509 0.01722 Eigenvalues --- 0.01779 0.01932 0.02178 0.02414 0.02833 Eigenvalues --- 0.04020 0.05129 0.05506 0.06300 0.06786 Eigenvalues --- 0.07676 0.09026 0.10356 0.20174 0.24206 Eigenvalues --- 0.25937 0.27968 0.30153 0.30368 0.31301 Eigenvalues --- 0.33317 0.33715 0.33777 0.35204 0.38203 Eigenvalues --- 0.40460 0.40508 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31359 0.28167 -0.23758 0.22670 -0.17253 D13 D82 R21 D17 R26 1 -0.16233 -0.15184 0.13279 -0.12697 0.12472 RFO step: Lambda0=5.151400793D-05 Lambda=-2.59777977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.01647335 RMS(Int)= 0.00056698 Iteration 2 RMS(Cart)= 0.00028169 RMS(Int)= 0.00044139 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00044139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02159 0.00067 0.00000 0.00101 0.00123 2.02282 R2 2.02926 0.00082 0.00000 0.00094 0.00123 2.03048 R3 2.61828 -0.00751 0.00000 -0.01059 -0.01004 2.60823 R4 4.13880 -0.00208 0.00000 -0.03684 -0.03651 4.10230 R5 4.37108 0.00133 0.00000 0.02990 0.03014 4.40121 R6 4.78152 0.00229 0.00000 0.00931 0.00958 4.79110 R7 4.54932 0.00104 0.00000 0.02156 0.02170 4.57102 R8 4.91744 -0.00227 0.00000 -0.03887 -0.03935 4.87809 R9 2.02625 0.00145 0.00000 0.00226 0.00226 2.02851 R10 2.61970 -0.01122 0.00000 -0.00999 -0.01024 2.60946 R11 4.80944 0.00496 0.00000 0.06991 0.06949 4.87892 R12 4.49440 0.01090 0.00000 0.14319 0.14296 4.63735 R13 5.23471 -0.00107 0.00000 0.03371 0.03346 5.26817 R14 4.78954 0.00102 0.00000 0.05574 0.05540 4.84494 R15 2.02217 -0.00091 0.00000 0.00027 0.00046 2.02262 R16 2.01972 -0.00145 0.00000 -0.00049 -0.00057 2.01915 R17 4.89808 0.00283 0.00000 0.04737 0.04715 4.94523 R18 4.11201 -0.00134 0.00000 -0.04852 -0.04795 4.06406 R19 4.84424 0.00086 0.00000 -0.02760 -0.02768 4.81656 R20 4.27869 0.00297 0.00000 0.04585 0.04573 4.32442 R21 4.44991 0.00661 0.00000 0.05835 0.05803 4.50794 R22 4.72763 0.00756 0.00000 0.11383 0.11321 4.84084 R23 4.54398 -0.00052 0.00000 0.00185 0.00238 4.54636 R24 2.00746 0.00138 0.00000 0.00445 0.00452 2.01199 R25 2.02607 -0.00128 0.00000 0.00026 0.00009 2.02616 R26 2.63264 -0.01063 0.00000 -0.01526 -0.01530 2.61734 R27 2.02619 0.00128 0.00000 0.00236 0.00236 2.02855 R28 2.62324 -0.00871 0.00000 -0.01173 -0.01097 2.61227 R29 2.01977 0.00307 0.00000 0.00510 0.00536 2.02513 R30 2.02592 -0.00405 0.00000 -0.00409 -0.00332 2.02260 A1 2.06553 -0.00443 0.00000 -0.01590 -0.01684 2.04868 A2 2.10347 0.00172 0.00000 0.00036 -0.00121 2.10226 A3 2.01252 0.00164 0.00000 0.02893 0.02866 2.04118 A4 1.32170 0.00150 0.00000 0.03148 0.03122 1.35292 A5 2.10798 0.00206 0.00000 0.00673 0.00615 2.11413 A6 1.49695 -0.00028 0.00000 -0.00310 -0.00332 1.49363 A7 1.51951 -0.00153 0.00000 -0.00919 -0.00948 1.51003 A8 1.96669 0.00405 0.00000 0.04525 0.04533 2.01202 A9 0.77557 -0.00103 0.00000 -0.00665 -0.00691 0.76866 A10 2.09619 0.00067 0.00000 -0.00202 -0.00252 2.09367 A11 2.09710 -0.00022 0.00000 0.00304 0.00259 2.09970 A12 1.36804 -0.00355 0.00000 -0.03677 -0.03678 1.33126 A13 2.13089 -0.00514 0.00000 -0.04797 -0.04825 2.08263 A14 2.08875 -0.00060 0.00000 -0.00329 -0.00348 2.08527 A15 1.91371 -0.00014 0.00000 -0.00524 -0.00534 1.90837 A16 1.48467 0.00012 0.00000 0.00104 0.00106 1.48573 A17 2.14154 -0.00115 0.00000 -0.00661 -0.00675 2.13479 A18 1.45872 0.00044 0.00000 0.00321 0.00332 1.46204 A19 1.70956 -0.00020 0.00000 0.00013 0.00020 1.70976 A20 1.96579 -0.00033 0.00000 -0.00968 -0.00969 1.95610 A21 1.10030 -0.00293 0.00000 -0.01221 -0.01248 1.08782 A22 0.84097 -0.00217 0.00000 -0.01482 -0.01483 0.82614 A23 1.03799 -0.00264 0.00000 -0.01526 -0.01541 1.02258 A24 0.82650 -0.00156 0.00000 -0.00774 -0.00810 0.81841 A25 2.10917 0.00152 0.00000 0.00696 0.00582 2.11499 A26 2.09443 0.00062 0.00000 -0.00115 -0.00211 2.09232 A27 1.71918 -0.00051 0.00000 0.00190 0.00148 1.72066 A28 2.14366 0.00003 0.00000 0.00508 0.00477 2.14843 A29 2.07767 -0.00247 0.00000 -0.01127 -0.01302 2.06465 A30 2.06381 0.00187 0.00000 0.04527 0.04513 2.10895 A31 1.27637 0.00233 0.00000 0.04460 0.04478 1.32115 A32 1.27321 0.00383 0.00000 0.04978 0.04999 1.32321 A33 1.35925 0.00087 0.00000 0.02020 0.02054 1.37979 A34 2.03644 -0.00048 0.00000 0.02221 0.02197 2.05841 A35 0.85935 -0.00099 0.00000 -0.00185 -0.00206 0.85730 A36 0.90390 -0.00241 0.00000 -0.01034 -0.01071 0.89319 A37 0.77133 -0.00189 0.00000 -0.00325 -0.00353 0.76780 A38 1.78711 -0.00163 0.00000 -0.01170 -0.01199 1.77512 A39 0.74869 -0.00059 0.00000 -0.00068 -0.00090 0.74779 A40 0.89100 -0.00168 0.00000 -0.01192 -0.01206 0.87893 A41 1.90679 0.00145 0.00000 0.03058 0.03044 1.93723 A42 1.42833 0.00238 0.00000 0.02668 0.02653 1.45486 A43 1.56681 -0.00071 0.00000 -0.00795 -0.00778 1.55903 A44 0.85887 -0.00107 0.00000 -0.00265 -0.00282 0.85605 A45 1.24624 0.00146 0.00000 0.02829 0.02843 1.27467 A46 1.45510 0.00099 0.00000 0.01393 0.01408 1.46919 A47 2.20535 -0.00117 0.00000 -0.00763 -0.00775 2.19760 A48 2.24318 0.00036 0.00000 0.01358 0.01345 2.25663 A49 2.08313 -0.00289 0.00000 -0.01900 -0.01970 2.06342 A50 2.09260 0.00101 0.00000 0.00001 -0.00039 2.09222 A51 2.08619 0.00122 0.00000 0.00847 0.00841 2.09459 A52 0.82682 -0.00272 0.00000 -0.01353 -0.01367 0.81315 A53 2.26920 -0.00200 0.00000 -0.01619 -0.01635 2.25286 A54 1.30073 -0.00243 0.00000 -0.02787 -0.02808 1.27265 A55 1.67011 0.00038 0.00000 0.01041 0.01040 1.68051 A56 1.99102 -0.00035 0.00000 -0.00982 -0.00997 1.98105 A57 1.87632 -0.00005 0.00000 0.00413 0.00402 1.88034 A58 1.57112 0.00029 0.00000 -0.00364 -0.00368 1.56743 A59 2.08875 -0.00140 0.00000 -0.00648 -0.00633 2.08242 A60 2.10484 0.00056 0.00000 0.00624 0.00573 2.11056 A61 2.08824 0.00071 0.00000 -0.00184 -0.00229 2.08595 A62 0.79515 -0.00163 0.00000 -0.00814 -0.00862 0.78653 A63 2.05041 0.00311 0.00000 0.03844 0.03803 2.08843 A64 1.45871 -0.00085 0.00000 0.00521 0.00529 1.46400 A65 1.19701 0.00226 0.00000 0.04362 0.04385 1.24086 A66 1.50046 0.00085 0.00000 0.00589 0.00583 1.50629 A67 1.86816 0.00253 0.00000 0.04676 0.04645 1.91461 A68 2.11788 0.00225 0.00000 0.00648 0.00523 2.12311 A69 2.10221 0.00344 0.00000 0.01097 0.00792 2.11012 A70 2.06309 -0.00567 0.00000 -0.01720 -0.01853 2.04456 A71 1.56629 -0.00458 0.00000 -0.05036 -0.05021 1.51608 D1 -3.09299 0.00259 0.00000 0.03776 0.03792 -3.05506 D2 0.10013 0.00598 0.00000 0.08900 0.08932 0.18945 D3 1.07447 0.00582 0.00000 0.06600 0.06575 1.14021 D4 1.40685 0.00520 0.00000 0.06980 0.06938 1.47623 D5 -0.07292 -0.00409 0.00000 -0.04917 -0.04920 -0.12211 D6 3.12020 -0.00070 0.00000 0.00207 0.00220 3.12240 D7 -2.18865 -0.00086 0.00000 -0.02093 -0.02137 -2.21002 D8 -1.85626 -0.00148 0.00000 -0.01713 -0.01774 -1.87400 D9 1.68321 -0.00218 0.00000 -0.02637 -0.02624 1.65697 D10 -1.40685 0.00121 0.00000 0.02487 0.02515 -1.38170 D11 -0.43252 0.00105 0.00000 0.00188 0.00158 -0.43094 D12 -0.10013 0.00044 0.00000 0.00567 0.00521 -0.09492 D13 3.12946 -0.00037 0.00000 0.00640 0.00636 3.13582 D14 -0.07914 -0.00608 0.00000 -0.08980 -0.08978 -0.16892 D15 1.55409 -0.00543 0.00000 -0.05976 -0.05994 1.49416 D16 1.57566 -0.00445 0.00000 -0.06016 -0.06039 1.51527 D17 0.03918 0.00297 0.00000 0.05739 0.05748 0.09666 D18 3.11375 -0.00274 0.00000 -0.03882 -0.03865 3.07510 D19 -1.53619 -0.00210 0.00000 -0.00878 -0.00882 -1.54501 D20 -1.51463 -0.00111 0.00000 -0.00917 -0.00927 -1.52389 D21 2.09964 0.00237 0.00000 0.04946 0.04942 2.14906 D22 -1.10897 -0.00334 0.00000 -0.04675 -0.04671 -1.15568 D23 0.52427 -0.00269 0.00000 -0.01670 -0.01687 0.50740 D24 0.54584 -0.00171 0.00000 -0.01710 -0.01732 0.52851 D25 1.74065 0.00261 0.00000 0.05097 0.05106 1.79171 D26 -1.46796 -0.00310 0.00000 -0.04524 -0.04508 -1.51304 D27 0.16528 -0.00246 0.00000 -0.01520 -0.01524 0.15004 D28 0.18684 -0.00147 0.00000 -0.01559 -0.01569 0.17116 D29 -2.50405 -0.00096 0.00000 -0.00064 -0.00034 -2.50438 D30 -1.51167 -0.00050 0.00000 0.00547 0.00562 -1.50605 D31 -2.00265 0.00071 0.00000 0.00978 0.00958 -1.99307 D32 1.58879 -0.00011 0.00000 0.00528 0.00578 1.59457 D33 2.58116 0.00035 0.00000 0.01140 0.01174 2.59291 D34 2.09019 0.00156 0.00000 0.01570 0.01570 2.10589 D35 2.52860 -0.00002 0.00000 -0.00142 -0.00123 2.52736 D36 -2.76222 0.00045 0.00000 0.00469 0.00473 -2.75749 D37 3.02999 0.00166 0.00000 0.00899 0.00868 3.03868 D38 1.02533 -0.00072 0.00000 -0.02021 -0.02018 1.00515 D39 -1.78524 -0.00034 0.00000 -0.02048 -0.02039 -1.80563 D40 -1.09669 -0.00121 0.00000 -0.02369 -0.02355 -1.12024 D41 -3.12060 0.00000 0.00000 0.00263 0.00228 -3.11832 D42 2.43047 0.00119 0.00000 0.00544 0.00529 2.43576 D43 3.11902 0.00032 0.00000 0.00223 0.00214 3.12115 D44 1.09511 0.00153 0.00000 0.02855 0.02797 1.12308 D45 -3.07357 -0.00027 0.00000 -0.00647 -0.00643 -3.08000 D46 -2.38502 -0.00115 0.00000 -0.00967 -0.00958 -2.39461 D47 1.87425 0.00006 0.00000 0.01665 0.01625 1.89050 D48 1.74164 0.00083 0.00000 -0.00093 -0.00095 1.74069 D49 2.43018 -0.00004 0.00000 -0.00414 -0.00410 2.42608 D50 0.40627 0.00117 0.00000 0.02218 0.02173 0.42800 D51 -0.96522 0.00010 0.00000 -0.02868 -0.02787 -0.99309 D52 -3.08893 0.00030 0.00000 -0.01617 -0.01578 -3.10471 D53 -1.06605 0.00094 0.00000 -0.01981 -0.01954 -1.08559 D54 -1.55227 0.00042 0.00000 -0.01543 -0.01512 -1.56739 D55 -0.51572 -0.00042 0.00000 -0.02359 -0.02316 -0.53888 D56 -2.17229 -0.00207 0.00000 -0.00849 -0.00801 -2.18029 D57 1.90968 -0.00049 0.00000 -0.00291 -0.00251 1.90717 D58 -2.62773 -0.00100 0.00000 -0.01002 -0.00983 -2.63756 D59 1.45423 0.00057 0.00000 -0.00444 -0.00433 1.44991 D60 -1.61097 -0.00195 0.00000 -0.00832 -0.00827 -1.61924 D61 2.47099 -0.00037 0.00000 -0.00275 -0.00276 2.46823 D62 0.93588 0.00009 0.00000 -0.00997 -0.01046 0.92542 D63 -0.44662 0.00191 0.00000 0.00747 0.00767 -0.43896 D64 -0.07071 0.00136 0.00000 0.00441 0.00453 -0.06617 D65 1.68119 0.00109 0.00000 -0.00017 -0.00012 1.68107 D66 -1.40420 0.00357 0.00000 0.04300 0.04311 -1.36109 D67 -0.85388 0.00139 0.00000 0.00777 0.00791 -0.84598 D68 -0.47797 0.00083 0.00000 0.00471 0.00477 -0.47320 D69 1.27393 0.00056 0.00000 0.00013 0.00011 1.27405 D70 -1.81146 0.00305 0.00000 0.04330 0.04335 -1.76811 D71 -0.43269 0.00082 0.00000 0.00458 0.00480 -0.42789 D72 -0.05677 0.00027 0.00000 0.00152 0.00166 -0.05511 D73 1.69513 0.00000 0.00000 -0.00306 -0.00300 1.69214 D74 -1.39027 0.00248 0.00000 0.04011 0.04024 -1.35003 D75 1.10459 0.00288 0.00000 0.03881 0.03882 1.14341 D76 1.48050 0.00233 0.00000 0.03575 0.03569 1.51619 D77 -3.05078 0.00206 0.00000 0.03117 0.03103 -3.01975 D78 0.14701 0.00454 0.00000 0.07435 0.07426 0.22127 D79 -2.25847 -0.00083 0.00000 -0.01759 -0.01744 -2.27592 D80 -1.88256 -0.00139 0.00000 -0.02065 -0.02057 -1.90313 D81 -0.13066 -0.00166 0.00000 -0.02523 -0.02523 -0.15589 D82 3.06713 0.00083 0.00000 0.01794 0.01800 3.08513 D83 0.47569 -0.00144 0.00000 -0.00719 -0.00699 0.46870 D84 2.21648 0.00105 0.00000 0.03103 0.03137 2.24785 D85 -0.92257 -0.00728 0.00000 -0.08520 -0.08570 -1.00827 D86 1.33409 -0.00052 0.00000 -0.01758 -0.01771 1.31638 D87 3.07488 0.00197 0.00000 0.02064 0.02065 3.09554 D88 -0.06417 -0.00635 0.00000 -0.09559 -0.09642 -0.16059 D89 -1.75132 0.00203 0.00000 0.02574 0.02574 -1.72558 D90 -0.01053 0.00452 0.00000 0.06395 0.06410 0.05357 D91 3.13360 -0.00381 0.00000 -0.05228 -0.05297 3.08063 D92 -0.92569 0.00280 0.00000 0.01609 0.01536 -0.91033 D93 -0.49060 -0.00076 0.00000 -0.00523 -0.00591 -0.49651 D94 0.99670 0.00687 0.00000 0.08016 0.08031 1.07701 D95 -2.14243 -0.00121 0.00000 -0.03251 -0.03170 -2.17413 Item Value Threshold Converged? Maximum Force 0.011215 0.000450 NO RMS Force 0.002855 0.000300 NO Maximum Displacement 0.073778 0.001800 NO RMS Displacement 0.016489 0.001200 NO Predicted change in Energy=-1.299341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.703619 1.842853 2.249125 2 1 0 -1.645698 0.883538 2.720485 3 1 0 -2.660769 2.330967 2.237944 4 6 0 -0.553520 2.519239 1.895886 5 1 0 -0.617621 3.513721 1.496917 6 6 0 0.670600 1.881635 1.938089 7 1 0 1.570566 2.391095 1.662213 8 1 0 0.752845 0.916530 2.389172 9 6 0 -1.755796 0.880161 0.304117 10 1 0 -1.864480 1.869434 -0.074182 11 1 0 -2.642342 0.300251 0.469482 12 6 0 -0.518691 0.258584 0.264927 13 1 0 -0.440957 -0.775324 0.542984 14 6 0 0.629028 0.977310 -0.012700 15 1 0 1.596573 0.516619 -0.005043 16 1 0 0.574453 1.993083 -0.345557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070430 0.000000 3 H 1.074485 1.832557 0.000000 4 C 1.380218 2.132683 2.143116 0.000000 5 H 2.130025 3.077649 2.474365 1.073442 0.000000 6 C 2.394820 2.640753 3.374882 1.380866 2.125523 7 H 3.371249 3.706349 4.270746 2.140740 2.464908 8 H 2.629049 2.421542 3.698143 2.125699 3.069152 9 C 2.170841 2.418877 2.581375 2.581815 3.107064 10 H 2.329021 2.971535 2.488577 2.453982 2.593586 11 H 2.535341 2.529929 2.692881 3.364776 3.934655 12 C 2.801964 2.773171 3.574362 2.787796 3.481882 13 H 3.370472 2.990775 4.177259 3.563308 4.397397 14 C 3.362478 3.557172 4.209578 2.723723 3.204131 15 H 4.210871 4.251524 5.142744 3.499560 4.017606 16 H 3.456090 3.944715 4.153950 2.563831 2.669849 6 7 8 9 10 6 C 0.000000 7 H 1.070325 0.000000 8 H 1.068488 1.836158 0.000000 9 C 3.091958 3.897695 3.262216 0.000000 10 H 3.236667 3.884165 3.718404 1.064698 0.000000 11 H 3.953880 4.852096 3.948710 1.072197 1.833842 12 C 2.616903 3.296211 2.561663 1.385036 2.126260 13 H 3.200204 3.914730 2.774157 2.127555 3.066277 14 C 2.150607 2.385502 2.405830 2.407736 2.649008 15 H 2.548815 2.508800 2.569839 3.386166 3.716689 16 H 2.288385 2.276356 2.944407 2.662842 2.457097 11 12 13 14 15 11 H 0.000000 12 C 2.133887 0.000000 13 H 2.451196 1.073463 0.000000 14 C 3.375318 1.382353 2.127293 0.000000 15 H 4.270878 2.147978 2.474062 1.071653 0.000000 16 H 3.725284 2.139192 3.079714 1.070312 1.827738 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 1.605157 0.463658 0.268399 2 1 0 1.402078 0.653885 1.302030 3 1 0 2.328012 1.093112 -0.217177 4 6 0 1.141959 -0.687992 -0.335053 5 1 0 1.416643 -0.909721 -1.348790 6 6 0 0.229852 -1.496344 0.314114 7 1 0 -0.142584 -2.389690 -0.142855 8 1 0 -0.002392 -1.318360 1.341758 9 6 0 -0.219578 1.504895 -0.278155 10 1 0 0.088869 1.317146 -1.279750 11 1 0 0.032812 2.449673 0.161505 12 6 0 -1.186176 0.704337 0.307608 13 1 0 -1.572020 0.968040 1.273997 14 6 0 -1.573681 -0.485984 -0.278804 15 1 0 -2.289824 -1.134347 0.185096 16 1 0 -1.246795 -0.745157 -1.264472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7039263 3.8590506 2.4662088 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 231.5267201686 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) = -231.594774034 A.U. after 13 cycles Convg = 0.9380D-08 -V/T = 2.0014 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 0.005315075 -0.006950994 -0.029041084 2 1 -0.000185666 0.005081505 0.010492676 3 1 0.000737101 -0.001271950 0.001782505 4 6 0.012466903 0.005468846 0.043266237 5 1 -0.001013824 0.000335341 -0.001068482 6 6 -0.003805245 0.001562251 -0.022585976 7 1 0.003502733 0.003000131 0.010966509 8 1 0.004921940 0.004872249 0.011595394 9 6 0.003326226 -0.005748693 0.017996677 10 1 -0.005878774 -0.003750677 -0.015737406 11 1 -0.002501615 0.001303319 -0.004525786 12 6 -0.008659218 -0.000310821 -0.033853391 13 1 0.000809986 -0.000234901 0.001497845 14 6 -0.009331178 0.005090702 0.031931565 15 1 0.000452672 -0.001246264 -0.004506663 16 1 -0.000157116 -0.007200045 -0.018210620 ------------------------------------------------------------------- Cartesian Forces: Max 0.043266237 RMS 0.012438853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008508818 RMS 0.001972047 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 --- -0.02937 0.00370 0.00567 0.00710 0.00815 Eigenvalues --- 0.00965 0.01094 0.01135 0.01160 0.01301 Eigenvalues --- 0.01349 0.01363 0.01476 0.01506 0.01719 Eigenvalues --- 0.01781 0.01930 0.02167 0.02409 0.02834 Eigenvalues --- 0.04005 0.05105 0.05473 0.06286 0.06769 Eigenvalues --- 0.07621 0.08929 0.10290 0.20124 0.24130 Eigenvalues --- 0.25882 0.27907 0.30114 0.30334 0.31257 Eigenvalues --- 0.33261 0.33667 0.33723 0.35118 0.38165 Eigenvalues --- 0.40460 0.40506 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31416 0.28292 -0.23826 0.22776 -0.17283 D13 D82 R21 D17 R26 1 -0.16130 -0.15131 0.13286 -0.12746 0.12373 RFO step: Lambda0=1.730356575D-06 Lambda=-1.95426979D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.01584195 RMS(Int)= 0.00056102 Iteration 2 RMS(Cart)= 0.00029727 RMS(Int)= 0.00043141 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00043141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02282 0.00035 0.00000 0.00126 0.00152 2.02434 R2 2.03048 0.00028 0.00000 0.00031 0.00055 2.03103 R3 2.60823 -0.00348 0.00000 -0.00176 -0.00116 2.60708 R4 4.10230 -0.00186 0.00000 -0.05078 -0.05060 4.05170 R5 4.40121 0.00141 0.00000 0.02909 0.02908 4.43029 R6 4.79110 0.00130 0.00000 -0.00348 -0.00326 4.78784 R7 4.57102 0.00095 0.00000 0.01364 0.01378 4.58480 R8 4.87809 -0.00216 0.00000 -0.04938 -0.04971 4.82839 R9 2.02851 0.00077 0.00000 0.00133 0.00133 2.02984 R10 2.60946 -0.00493 0.00000 -0.00273 -0.00312 2.60633 R11 4.87892 0.00390 0.00000 0.06084 0.06050 4.93943 R12 4.63735 0.00851 0.00000 0.14249 0.14236 4.77971 R13 5.26817 0.00050 0.00000 0.03858 0.03841 5.30658 R14 4.84494 0.00197 0.00000 0.06299 0.06280 4.90774 R15 2.02262 -0.00027 0.00000 0.00161 0.00179 2.02441 R16 2.01915 -0.00053 0.00000 0.00103 0.00101 2.02016 R17 4.94523 0.00252 0.00000 0.04400 0.04388 4.98911 R18 4.06406 -0.00151 0.00000 -0.04852 -0.04821 4.01585 R19 4.81656 -0.00015 0.00000 -0.02809 -0.02817 4.78839 R20 4.32442 0.00248 0.00000 0.04851 0.04846 4.37288 R21 4.50794 0.00448 0.00000 0.05228 0.05196 4.55991 R22 4.84084 0.00615 0.00000 0.11075 0.11033 4.95117 R23 4.54636 0.00005 0.00000 0.00471 0.00500 4.55136 R24 2.01199 0.00077 0.00000 0.00390 0.00409 2.01608 R25 2.02616 -0.00044 0.00000 0.00122 0.00109 2.02725 R26 2.61734 -0.00485 0.00000 -0.00373 -0.00381 2.61353 R27 2.02855 0.00067 0.00000 0.00141 0.00141 2.02996 R28 2.61227 -0.00408 0.00000 -0.00421 -0.00365 2.60862 R29 2.02513 0.00148 0.00000 0.00293 0.00319 2.02832 R30 2.02260 -0.00204 0.00000 -0.00119 -0.00043 2.02216 A1 2.04868 -0.00258 0.00000 -0.01231 -0.01344 2.03524 A2 2.10226 0.00071 0.00000 -0.00338 -0.00504 2.09722 A3 2.04118 0.00141 0.00000 0.03147 0.03126 2.07244 A4 1.35292 0.00135 0.00000 0.03203 0.03185 1.38477 A5 2.11413 0.00098 0.00000 -0.00035 -0.00110 2.11304 A6 1.49363 -0.00026 0.00000 -0.00281 -0.00282 1.49081 A7 1.51003 -0.00094 0.00000 -0.00524 -0.00542 1.50462 A8 2.01202 0.00302 0.00000 0.04699 0.04710 2.05912 A9 0.76866 -0.00063 0.00000 -0.00459 -0.00488 0.76378 A10 2.09367 0.00018 0.00000 -0.00362 -0.00408 2.08959 A11 2.09970 -0.00004 0.00000 0.00112 0.00046 2.10016 A12 1.33126 -0.00253 0.00000 -0.03786 -0.03786 1.29340 A13 2.08263 -0.00358 0.00000 -0.05049 -0.05077 2.03187 A14 2.08527 -0.00040 0.00000 -0.00237 -0.00255 2.08271 A15 1.90837 -0.00018 0.00000 -0.00486 -0.00502 1.90336 A16 1.48573 0.00010 0.00000 0.00113 0.00117 1.48690 A17 2.13479 -0.00067 0.00000 -0.00519 -0.00538 2.12941 A18 1.46204 0.00036 0.00000 0.00475 0.00485 1.46689 A19 1.70976 -0.00006 0.00000 -0.00094 -0.00090 1.70886 A20 1.95610 -0.00037 0.00000 -0.01205 -0.01210 1.94400 A21 1.08782 -0.00162 0.00000 -0.01176 -0.01207 1.07575 A22 0.82614 -0.00129 0.00000 -0.01353 -0.01361 0.81253 A23 1.02258 -0.00151 0.00000 -0.01614 -0.01631 1.00627 A24 0.81841 -0.00098 0.00000 -0.00871 -0.00909 0.80932 A25 2.11499 0.00078 0.00000 0.00063 -0.00051 2.11448 A26 2.09232 0.00019 0.00000 -0.00179 -0.00278 2.08955 A27 1.72066 -0.00029 0.00000 0.00370 0.00333 1.72399 A28 2.14843 0.00003 0.00000 0.00652 0.00623 2.15466 A29 2.06465 -0.00161 0.00000 -0.01212 -0.01384 2.05081 A30 2.10895 0.00187 0.00000 0.04428 0.04421 2.15316 A31 1.32115 0.00212 0.00000 0.04594 0.04617 1.36732 A32 1.32321 0.00294 0.00000 0.04750 0.04786 1.37106 A33 1.37979 0.00088 0.00000 0.01996 0.02031 1.40010 A34 2.05841 0.00020 0.00000 0.02303 0.02278 2.08119 A35 0.85730 -0.00055 0.00000 -0.00258 -0.00281 0.85448 A36 0.89319 -0.00141 0.00000 -0.00997 -0.01039 0.88280 A37 0.76780 -0.00103 0.00000 -0.00223 -0.00254 0.76526 A38 1.77512 -0.00102 0.00000 -0.00764 -0.00793 1.76719 A39 0.74779 -0.00034 0.00000 0.00142 0.00114 0.74893 A40 0.87893 -0.00101 0.00000 -0.00913 -0.00934 0.86959 A41 1.93723 0.00142 0.00000 0.03762 0.03749 1.97472 A42 1.45486 0.00167 0.00000 0.02481 0.02469 1.47955 A43 1.55903 -0.00042 0.00000 -0.00468 -0.00445 1.55458 A44 0.85605 -0.00057 0.00000 -0.00146 -0.00170 0.85435 A45 1.27467 0.00138 0.00000 0.03286 0.03303 1.30770 A46 1.46919 0.00084 0.00000 0.01650 0.01668 1.48586 A47 2.19760 -0.00072 0.00000 -0.00285 -0.00297 2.19463 A48 2.25663 0.00051 0.00000 0.01582 0.01566 2.27230 A49 2.06342 -0.00190 0.00000 -0.01681 -0.01772 2.04570 A50 2.09222 0.00044 0.00000 -0.00186 -0.00248 2.08974 A51 2.09459 0.00077 0.00000 0.00313 0.00295 2.09754 A52 0.81315 -0.00147 0.00000 -0.01213 -0.01232 0.80083 A53 2.25286 -0.00128 0.00000 -0.01658 -0.01674 2.23611 A54 1.27265 -0.00178 0.00000 -0.02701 -0.02724 1.24541 A55 1.68051 0.00044 0.00000 0.00618 0.00607 1.68658 A56 1.98105 -0.00041 0.00000 -0.01069 -0.01082 1.97023 A57 1.88034 0.00012 0.00000 0.00042 0.00022 1.88056 A58 1.56743 0.00001 0.00000 -0.00488 -0.00488 1.56255 A59 2.08242 -0.00079 0.00000 -0.00387 -0.00369 2.07873 A60 2.11056 0.00033 0.00000 0.00248 0.00178 2.11234 A61 2.08595 0.00028 0.00000 -0.00265 -0.00307 2.08288 A62 0.78653 -0.00097 0.00000 -0.00758 -0.00800 0.77853 A63 2.08843 0.00232 0.00000 0.03596 0.03567 2.12410 A64 1.46400 -0.00026 0.00000 0.00935 0.00946 1.47346 A65 1.24086 0.00209 0.00000 0.04514 0.04553 1.28640 A66 1.50629 0.00047 0.00000 0.00450 0.00458 1.51087 A67 1.91461 0.00224 0.00000 0.04818 0.04807 1.96268 A68 2.12311 0.00098 0.00000 -0.00144 -0.00263 2.12048 A69 2.11012 0.00153 0.00000 0.00241 -0.00064 2.10949 A70 2.04456 -0.00313 0.00000 -0.01197 -0.01335 2.03122 A71 1.51608 -0.00320 0.00000 -0.04929 -0.04930 1.46678 D1 -3.05506 0.00217 0.00000 0.04080 0.04093 -3.01414 D2 0.18945 0.00504 0.00000 0.09574 0.09591 0.28536 D3 1.14021 0.00426 0.00000 0.06681 0.06648 1.20670 D4 1.47623 0.00403 0.00000 0.07166 0.07117 1.54740 D5 -0.12211 -0.00317 0.00000 -0.05194 -0.05176 -0.17387 D6 3.12240 -0.00030 0.00000 0.00301 0.00323 3.12563 D7 -2.21002 -0.00108 0.00000 -0.02592 -0.02620 -2.23622 D8 -1.87400 -0.00131 0.00000 -0.02107 -0.02152 -1.89552 D9 1.65697 -0.00164 0.00000 -0.02536 -0.02526 1.63171 D10 -1.38170 0.00123 0.00000 0.02959 0.02972 -1.35198 D11 -0.43094 0.00045 0.00000 0.00066 0.00029 -0.43064 D12 -0.09492 0.00022 0.00000 0.00550 0.00498 -0.08994 D13 3.13582 -0.00016 0.00000 0.00209 0.00201 3.13784 D14 -0.16892 -0.00493 0.00000 -0.09480 -0.09471 -0.26363 D15 1.49416 -0.00399 0.00000 -0.06202 -0.06212 1.43204 D16 1.51527 -0.00358 0.00000 -0.06468 -0.06486 1.45041 D17 0.09666 0.00266 0.00000 0.05685 0.05687 0.15353 D18 3.07510 -0.00211 0.00000 -0.04004 -0.03985 3.03525 D19 -1.54501 -0.00117 0.00000 -0.00726 -0.00726 -1.55227 D20 -1.52389 -0.00076 0.00000 -0.00993 -0.01000 -1.53390 D21 2.14906 0.00221 0.00000 0.04911 0.04891 2.19797 D22 -1.15568 -0.00256 0.00000 -0.04779 -0.04781 -1.20349 D23 0.50740 -0.00162 0.00000 -0.01500 -0.01522 0.49218 D24 0.52851 -0.00121 0.00000 -0.01767 -0.01796 0.51055 D25 1.79171 0.00236 0.00000 0.04964 0.04967 1.84138 D26 -1.51304 -0.00241 0.00000 -0.04725 -0.04705 -1.56009 D27 0.15004 -0.00147 0.00000 -0.01446 -0.01446 0.13558 D28 0.17116 -0.00106 0.00000 -0.01713 -0.01720 0.15395 D29 -2.50438 -0.00033 0.00000 0.00156 0.00185 -2.50253 D30 -1.50605 -0.00006 0.00000 0.00872 0.00883 -1.49722 D31 -1.99307 0.00056 0.00000 0.00744 0.00718 -1.98589 D32 1.59457 0.00023 0.00000 0.00679 0.00730 1.60187 D33 2.59291 0.00050 0.00000 0.01395 0.01428 2.60719 D34 2.10589 0.00113 0.00000 0.01267 0.01263 2.11851 D35 2.52736 -0.00003 0.00000 -0.00125 -0.00108 2.52629 D36 -2.75749 0.00024 0.00000 0.00590 0.00591 -2.75158 D37 3.03868 0.00087 0.00000 0.00463 0.00425 3.04292 D38 1.00515 -0.00081 0.00000 -0.02489 -0.02491 0.98024 D39 -1.80563 -0.00074 0.00000 -0.02235 -0.02228 -1.82791 D40 -1.12024 -0.00108 0.00000 -0.02435 -0.02424 -1.14448 D41 -3.11832 -0.00005 0.00000 -0.00009 -0.00041 -3.11873 D42 2.43576 0.00055 0.00000 0.00435 0.00423 2.44000 D43 3.12115 0.00021 0.00000 0.00235 0.00227 3.12343 D44 1.12308 0.00124 0.00000 0.02661 0.02610 1.14918 D45 -3.08000 -0.00030 0.00000 -0.00800 -0.00793 -3.08793 D46 -2.39461 -0.00064 0.00000 -0.00999 -0.00989 -2.40450 D47 1.89050 0.00039 0.00000 0.01427 0.01394 1.90444 D48 1.74069 0.00023 0.00000 -0.00076 -0.00078 1.73991 D49 2.42608 -0.00011 0.00000 -0.00276 -0.00274 2.42334 D50 0.42800 0.00092 0.00000 0.02150 0.02109 0.44909 D51 -0.99309 -0.00047 0.00000 -0.03046 -0.02976 -1.02285 D52 -3.10471 -0.00014 0.00000 -0.01845 -0.01814 -3.12285 D53 -1.08559 0.00001 0.00000 -0.02285 -0.02272 -1.10832 D54 -1.56739 -0.00012 0.00000 -0.01857 -0.01835 -1.58574 D55 -0.53888 -0.00065 0.00000 -0.02422 -0.02392 -0.56280 D56 -2.18029 -0.00111 0.00000 -0.00380 -0.00330 -2.18359 D57 1.90717 -0.00026 0.00000 0.00176 0.00218 1.90935 D58 -2.63756 -0.00064 0.00000 -0.01055 -0.01039 -2.64795 D59 1.44991 0.00021 0.00000 -0.00500 -0.00491 1.44500 D60 -1.61924 -0.00111 0.00000 -0.00739 -0.00734 -1.62658 D61 2.46823 -0.00026 0.00000 -0.00183 -0.00186 2.46637 D62 0.92542 -0.00022 0.00000 -0.01083 -0.01135 0.91407 D63 -0.43896 0.00107 0.00000 0.00519 0.00542 -0.43354 D64 -0.06617 0.00074 0.00000 0.00193 0.00205 -0.06412 D65 1.68107 0.00050 0.00000 -0.00541 -0.00534 1.67573 D66 -1.36109 0.00267 0.00000 0.04171 0.04186 -1.31923 D67 -0.84598 0.00079 0.00000 0.00517 0.00536 -0.84062 D68 -0.47320 0.00047 0.00000 0.00191 0.00200 -0.47120 D69 1.27405 0.00023 0.00000 -0.00543 -0.00539 1.26865 D70 -1.76811 0.00239 0.00000 0.04169 0.04181 -1.72631 D71 -0.42789 0.00053 0.00000 0.00437 0.00461 -0.42328 D72 -0.05511 0.00021 0.00000 0.00111 0.00124 -0.05386 D73 1.69214 -0.00003 0.00000 -0.00623 -0.00615 1.68599 D74 -1.35003 0.00213 0.00000 0.04089 0.04105 -1.30897 D75 1.14341 0.00232 0.00000 0.04615 0.04618 1.18959 D76 1.51619 0.00200 0.00000 0.04289 0.04281 1.55901 D77 -3.01975 0.00175 0.00000 0.03554 0.03543 -2.98433 D78 0.22127 0.00392 0.00000 0.08267 0.08262 0.30390 D79 -2.27592 -0.00082 0.00000 -0.02054 -0.02039 -2.29630 D80 -1.90313 -0.00114 0.00000 -0.02380 -0.02375 -1.92688 D81 -0.15589 -0.00139 0.00000 -0.03115 -0.03114 -0.18703 D82 3.08513 0.00078 0.00000 0.01598 0.01606 3.10119 D83 0.46870 -0.00071 0.00000 -0.00720 -0.00701 0.46169 D84 2.24785 0.00137 0.00000 0.03159 0.03161 2.27947 D85 -1.00827 -0.00543 0.00000 -0.08566 -0.08578 -1.09405 D86 1.31638 -0.00062 0.00000 -0.02249 -0.02251 1.29388 D87 3.09554 0.00146 0.00000 0.01631 0.01611 3.11165 D88 -0.16059 -0.00534 0.00000 -0.10094 -0.10128 -0.26187 D89 -1.72558 0.00161 0.00000 0.02480 0.02484 -1.70074 D90 0.05357 0.00369 0.00000 0.06359 0.06346 0.11703 D91 3.08063 -0.00311 0.00000 -0.05366 -0.05394 3.02670 D92 -0.91033 0.00149 0.00000 0.01485 0.01411 -0.89621 D93 -0.49651 -0.00067 0.00000 -0.00504 -0.00574 -0.50224 D94 1.07701 0.00509 0.00000 0.07938 0.07908 1.15609 D95 -2.17413 -0.00117 0.00000 -0.03215 -0.03193 -2.20606 Item Value Threshold Converged? Maximum Force 0.008509 0.000450 NO RMS Force 0.001972 0.000300 NO Maximum Displacement 0.073869 0.001800 NO RMS Displacement 0.015844 0.001200 NO Predicted change in Energy=-1.008207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689085 1.828454 2.222280 2 1 0 -1.630383 0.883949 2.724285 3 1 0 -2.646956 2.315918 2.224126 4 6 0 -0.537313 2.523125 1.915414 5 1 0 -0.605666 3.519419 1.519790 6 6 0 0.686181 1.886833 1.935980 7 1 0 1.588344 2.412626 1.696664 8 1 0 0.781253 0.936302 2.415831 9 6 0 -1.771353 0.877866 0.302221 10 1 0 -1.891203 1.853160 -0.113271 11 1 0 -2.660142 0.296437 0.453333 12 6 0 -0.535450 0.259003 0.254301 13 1 0 -0.456645 -0.773370 0.540521 14 6 0 0.614431 0.983856 0.013609 15 1 0 1.580219 0.515694 0.001722 16 1 0 0.564342 1.980422 -0.372944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071235 0.000000 3 H 1.074775 1.825955 0.000000 4 C 1.379606 2.129782 2.142156 0.000000 5 H 2.127593 3.073525 2.472118 1.074147 0.000000 6 C 2.393170 2.644555 3.372972 1.379212 2.123068 7 H 3.370322 3.708512 4.269114 2.139738 2.463728 8 H 2.633622 2.431846 3.700366 2.122979 3.065766 9 C 2.144065 2.426170 2.555072 2.613833 3.133545 10 H 2.344411 3.009837 2.499747 2.529315 2.663816 11 H 2.533615 2.561796 2.685923 3.406203 3.968099 12 C 2.768934 2.773131 3.545359 2.808122 3.498100 13 H 3.334173 2.982145 4.144355 3.572634 4.405588 14 C 3.301175 3.520928 4.159016 2.704204 3.191597 15 H 4.164441 4.225627 5.103812 3.489404 4.013102 16 H 3.440380 3.951189 4.143641 2.597066 2.705526 6 7 8 9 10 6 C 0.000000 7 H 1.071274 0.000000 8 H 1.069021 1.829789 0.000000 9 C 3.118758 3.948104 3.314598 0.000000 10 H 3.292942 3.961833 3.791966 1.066863 0.000000 11 H 3.990674 4.906502 4.012982 1.072772 1.826388 12 C 2.640124 3.350970 2.620048 1.383020 2.124739 13 H 3.214037 3.958436 2.823501 2.124105 3.063341 14 C 2.125094 2.412999 2.408477 2.405514 2.655182 15 H 2.533906 2.543864 2.577437 3.384450 3.721936 16 H 2.314029 2.349183 2.985716 2.669635 2.472514 11 12 13 14 15 11 H 0.000000 12 C 2.134323 0.000000 13 H 2.451018 1.074209 0.000000 14 C 3.374720 1.380424 2.124308 0.000000 15 H 4.269975 2.146099 2.469981 1.073342 0.000000 16 H 3.730394 2.136882 3.075744 1.070082 1.821486 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 1.521573 0.607363 0.267111 2 1 0 1.331568 0.757945 1.310551 3 1 0 2.192368 1.301703 -0.205187 4 6 0 1.209978 -0.597987 -0.327324 5 1 0 1.509338 -0.784620 -1.341890 6 6 0 0.362037 -1.485861 0.301089 7 1 0 0.108505 -2.423858 -0.150033 8 1 0 0.137646 -1.360457 1.338744 9 6 0 -0.354532 1.495146 -0.270557 10 1 0 -0.059780 1.367325 -1.287896 11 1 0 -0.200978 2.462614 0.166785 12 6 0 -1.247145 0.607172 0.301710 13 1 0 -1.649608 0.824411 1.273695 14 6 0 -1.493554 -0.623608 -0.272776 15 1 0 -2.164097 -1.329312 0.179351 16 1 0 -1.195106 -0.829103 -1.279641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6531470 3.9128234 2.4679731 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 231.6004308659 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) = -231.604793254 A.U. after 14 cycles Convg = 0.3533D-08 -V/T = 2.0014 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 0.002706996 -0.006138465 -0.021940486 2 1 -0.000371476 0.004028835 0.007653307 3 1 0.000874229 -0.000803441 0.001119534 4 6 0.007700970 0.005607447 0.033260720 5 1 -0.000777292 0.000106542 -0.000668374 6 6 -0.000979011 -0.000697328 -0.018861079 7 1 0.002310435 0.002343752 0.008143935 8 1 0.003980955 0.003630859 0.009129278 9 6 0.001755843 -0.001554806 0.015039052 10 1 -0.004474992 -0.003347909 -0.012203111 11 1 -0.001650796 0.000745975 -0.002961061 12 6 -0.006662133 -0.002804317 -0.026276042 13 1 0.000735173 0.000090186 0.001365209 14 6 -0.004234498 0.005422614 0.024463744 15 1 -0.000544419 -0.000985520 -0.003047755 16 1 -0.000369984 -0.005644423 -0.014216869 ------------------------------------------------------------------- Cartesian Forces: Max 0.033260720 RMS 0.009583239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006274582 RMS 0.001411188 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 --- -0.02930 0.00370 0.00593 0.00751 0.00829 Eigenvalues --- 0.00959 0.01082 0.01139 0.01158 0.01301 Eigenvalues --- 0.01347 0.01353 0.01472 0.01506 0.01715 Eigenvalues --- 0.01780 0.01926 0.02156 0.02404 0.02841 Eigenvalues --- 0.03988 0.05073 0.05421 0.06264 0.06741 Eigenvalues --- 0.07530 0.08766 0.10172 0.20061 0.24004 Eigenvalues --- 0.25791 0.27806 0.30041 0.30272 0.31187 Eigenvalues --- 0.33172 0.33573 0.33640 0.34983 0.38083 Eigenvalues --- 0.40459 0.40503 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31481 0.28520 -0.23807 0.22937 -0.17291 D13 D82 R21 D17 R7 1 -0.15990 -0.15056 0.13302 -0.12777 -0.12347 RFO step: Lambda0=1.898064480D-06 Lambda=-1.38631150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.01510000 RMS(Int)= 0.00057937 Iteration 2 RMS(Cart)= 0.00032121 RMS(Int)= 0.00043973 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00043973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02434 0.00017 0.00000 0.00151 0.00179 2.02613 R2 2.03103 0.00003 0.00000 0.00015 0.00034 2.03137 R3 2.60708 -0.00165 0.00000 0.00242 0.00302 2.61010 R4 4.05170 -0.00163 0.00000 -0.06126 -0.06117 3.99053 R5 4.43029 0.00118 0.00000 0.02847 0.02831 4.45861 R6 4.78784 0.00057 0.00000 -0.01808 -0.01787 4.76996 R7 4.58480 0.00063 0.00000 0.00353 0.00366 4.58845 R8 4.82839 -0.00180 0.00000 -0.05493 -0.05511 4.77327 R9 2.02984 0.00039 0.00000 0.00088 0.00088 2.03072 R10 2.60633 -0.00182 0.00000 0.00120 0.00067 2.60701 R11 4.93943 0.00270 0.00000 0.05036 0.05000 4.98943 R12 4.77971 0.00627 0.00000 0.14048 0.14041 4.92012 R13 5.30658 0.00103 0.00000 0.04139 0.04131 5.34789 R14 4.90774 0.00219 0.00000 0.07271 0.07263 4.98037 R15 2.02441 -0.00003 0.00000 0.00219 0.00237 2.02678 R16 2.02016 -0.00008 0.00000 0.00203 0.00205 2.02220 R17 4.98911 0.00194 0.00000 0.03817 0.03812 5.02723 R18 4.01585 -0.00141 0.00000 -0.04975 -0.04963 3.96622 R19 4.78839 -0.00057 0.00000 -0.03015 -0.03024 4.75815 R20 4.37288 0.00192 0.00000 0.04962 0.04961 4.42249 R21 4.55991 0.00289 0.00000 0.04477 0.04445 4.60436 R22 4.95117 0.00468 0.00000 0.10514 0.10489 5.05607 R23 4.55136 0.00023 0.00000 0.00466 0.00481 4.55617 R24 2.01608 0.00042 0.00000 0.00393 0.00426 2.02034 R25 2.02725 -0.00006 0.00000 0.00172 0.00160 2.02885 R26 2.61353 -0.00228 0.00000 0.00059 0.00051 2.61404 R27 2.02996 0.00033 0.00000 0.00086 0.00086 2.03082 R28 2.60862 -0.00172 0.00000 0.00028 0.00066 2.60928 R29 2.02832 0.00062 0.00000 0.00173 0.00200 2.03032 R30 2.02216 -0.00103 0.00000 0.00069 0.00145 2.02362 A1 2.03524 -0.00152 0.00000 -0.01187 -0.01311 2.02213 A2 2.09722 0.00020 0.00000 -0.00602 -0.00765 2.08957 A3 2.07244 0.00109 0.00000 0.03084 0.03060 2.10304 A4 1.38477 0.00105 0.00000 0.02934 0.02919 1.41397 A5 2.11304 0.00035 0.00000 -0.00571 -0.00656 2.10648 A6 1.49081 -0.00017 0.00000 -0.00139 -0.00124 1.48957 A7 1.50462 -0.00050 0.00000 -0.00144 -0.00154 1.50308 A8 2.05912 0.00221 0.00000 0.04799 0.04813 2.10725 A9 0.76378 -0.00038 0.00000 -0.00294 -0.00326 0.76053 A10 2.08959 -0.00002 0.00000 -0.00493 -0.00533 2.08426 A11 2.10016 -0.00002 0.00000 -0.00011 -0.00099 2.09917 A12 1.29340 -0.00177 0.00000 -0.03752 -0.03750 1.25590 A13 2.03187 -0.00249 0.00000 -0.05166 -0.05192 1.97994 A14 2.08271 -0.00027 0.00000 -0.00284 -0.00302 2.07970 A15 1.90336 -0.00015 0.00000 -0.00375 -0.00397 1.89938 A16 1.48690 0.00009 0.00000 0.00204 0.00210 1.48900 A17 2.12941 -0.00040 0.00000 -0.00408 -0.00431 2.12510 A18 1.46689 0.00030 0.00000 0.00626 0.00634 1.47323 A19 1.70886 -0.00010 0.00000 -0.00341 -0.00336 1.70550 A20 1.94400 -0.00044 0.00000 -0.01573 -0.01579 1.92821 A21 1.07575 -0.00096 0.00000 -0.01215 -0.01248 1.06326 A22 0.81253 -0.00082 0.00000 -0.01321 -0.01333 0.79919 A23 1.00627 -0.00094 0.00000 -0.01734 -0.01748 0.98878 A24 0.80932 -0.00065 0.00000 -0.01000 -0.01038 0.79894 A25 2.11448 0.00033 0.00000 -0.00419 -0.00534 2.10914 A26 2.08955 -0.00002 0.00000 -0.00297 -0.00402 2.08553 A27 1.72399 -0.00011 0.00000 0.00673 0.00639 1.73037 A28 2.15466 0.00007 0.00000 0.00953 0.00927 2.16393 A29 2.05081 -0.00110 0.00000 -0.01405 -0.01575 2.03506 A30 2.15316 0.00159 0.00000 0.04283 0.04280 2.19596 A31 1.36732 0.00174 0.00000 0.04586 0.04611 1.41343 A32 1.37106 0.00216 0.00000 0.04485 0.04532 1.41638 A33 1.40010 0.00075 0.00000 0.01930 0.01964 1.41973 A34 2.08119 0.00041 0.00000 0.02283 0.02256 2.10376 A35 0.85448 -0.00031 0.00000 -0.00264 -0.00289 0.85160 A36 0.88280 -0.00084 0.00000 -0.00965 -0.01010 0.87270 A37 0.76526 -0.00058 0.00000 -0.00193 -0.00228 0.76298 A38 1.76719 -0.00054 0.00000 -0.00278 -0.00305 1.76414 A39 0.74893 -0.00020 0.00000 0.00254 0.00223 0.75116 A40 0.86959 -0.00062 0.00000 -0.00684 -0.00708 0.86251 A41 1.97472 0.00125 0.00000 0.04338 0.04326 2.01798 A42 1.47955 0.00108 0.00000 0.01978 0.01969 1.49923 A43 1.55458 -0.00014 0.00000 0.00019 0.00044 1.55502 A44 0.85435 -0.00035 0.00000 -0.00103 -0.00130 0.85305 A45 1.30770 0.00117 0.00000 0.03646 0.03666 1.34436 A46 1.48586 0.00065 0.00000 0.01591 0.01607 1.50194 A47 2.19463 -0.00034 0.00000 0.00239 0.00227 2.19690 A48 2.27230 0.00041 0.00000 0.01417 0.01399 2.28628 A49 2.04570 -0.00128 0.00000 -0.01673 -0.01776 2.02795 A50 2.08974 0.00020 0.00000 -0.00351 -0.00439 2.08535 A51 2.09754 0.00038 0.00000 -0.00097 -0.00121 2.09633 A52 0.80083 -0.00078 0.00000 -0.01122 -0.01146 0.78937 A53 2.23611 -0.00087 0.00000 -0.01887 -0.01901 2.21710 A54 1.24541 -0.00124 0.00000 -0.02527 -0.02557 1.21984 A55 1.68658 0.00031 0.00000 0.00182 0.00161 1.68819 A56 1.97023 -0.00039 0.00000 -0.01223 -0.01232 1.95791 A57 1.88056 0.00009 0.00000 -0.00333 -0.00362 1.87694 A58 1.56255 -0.00012 0.00000 -0.00691 -0.00687 1.55568 A59 2.07873 -0.00042 0.00000 -0.00250 -0.00236 2.07637 A60 2.11234 0.00013 0.00000 -0.00078 -0.00167 2.11067 A61 2.08288 0.00006 0.00000 -0.00329 -0.00372 2.07916 A62 0.77853 -0.00058 0.00000 -0.00711 -0.00751 0.77102 A63 2.12410 0.00163 0.00000 0.03337 0.03320 2.15730 A64 1.47346 0.00004 0.00000 0.01169 0.01180 1.48527 A65 1.28640 0.00175 0.00000 0.04627 0.04681 1.33320 A66 1.51087 0.00026 0.00000 0.00312 0.00327 1.51414 A67 1.96268 0.00185 0.00000 0.04973 0.04977 2.01245 A68 2.12048 0.00030 0.00000 -0.00656 -0.00766 2.11283 A69 2.10949 0.00047 0.00000 -0.00479 -0.00775 2.10174 A70 2.03122 -0.00172 0.00000 -0.01055 -0.01200 2.01922 A71 1.46678 -0.00223 0.00000 -0.04952 -0.04967 1.41711 D1 -3.01414 0.00170 0.00000 0.04180 0.04190 -2.97223 D2 0.28536 0.00400 0.00000 0.09956 0.09965 0.38501 D3 1.20670 0.00304 0.00000 0.06498 0.06464 1.27134 D4 1.54740 0.00296 0.00000 0.07034 0.06982 1.61722 D5 -0.17387 -0.00233 0.00000 -0.05219 -0.05187 -0.22574 D6 3.12563 -0.00003 0.00000 0.00557 0.00588 3.13150 D7 -2.23622 -0.00099 0.00000 -0.02901 -0.02913 -2.26535 D8 -1.89552 -0.00108 0.00000 -0.02365 -0.02395 -1.91947 D9 1.63171 -0.00112 0.00000 -0.02226 -0.02218 1.60953 D10 -1.35198 0.00118 0.00000 0.03551 0.03557 -1.31641 D11 -0.43064 0.00021 0.00000 0.00093 0.00056 -0.43008 D12 -0.08994 0.00013 0.00000 0.00628 0.00574 -0.08420 D13 3.13784 -0.00009 0.00000 -0.00165 -0.00177 3.13606 D14 -0.26363 -0.00384 0.00000 -0.09913 -0.09898 -0.36261 D15 1.43204 -0.00289 0.00000 -0.06400 -0.06406 1.36798 D16 1.45041 -0.00278 0.00000 -0.06844 -0.06860 1.38181 D17 0.15353 0.00217 0.00000 0.05608 0.05603 0.20956 D18 3.03525 -0.00157 0.00000 -0.04141 -0.04118 2.99407 D19 -1.55227 -0.00063 0.00000 -0.00627 -0.00625 -1.55853 D20 -1.53390 -0.00051 0.00000 -0.01071 -0.01079 -1.54469 D21 2.19797 0.00180 0.00000 0.04781 0.04749 2.24546 D22 -1.20349 -0.00195 0.00000 -0.04967 -0.04972 -1.25321 D23 0.49218 -0.00100 0.00000 -0.01454 -0.01480 0.47738 D24 0.51055 -0.00089 0.00000 -0.01897 -0.01934 0.49121 D25 1.84138 0.00189 0.00000 0.04767 0.04767 1.88905 D26 -1.56009 -0.00185 0.00000 -0.04981 -0.04953 -1.60962 D27 0.13558 -0.00090 0.00000 -0.01468 -0.01461 0.12096 D28 0.15395 -0.00079 0.00000 -0.01911 -0.01915 0.13480 D29 -2.50253 -0.00005 0.00000 0.00383 0.00410 -2.49843 D30 -1.49722 0.00013 0.00000 0.01124 0.01133 -1.48589 D31 -1.98589 0.00037 0.00000 0.00499 0.00471 -1.98118 D32 1.60187 0.00037 0.00000 0.01035 0.01084 1.61271 D33 2.60719 0.00055 0.00000 0.01776 0.01807 2.62526 D34 2.11851 0.00079 0.00000 0.01151 0.01145 2.12996 D35 2.52629 -0.00001 0.00000 -0.00003 0.00010 2.52639 D36 -2.75158 0.00018 0.00000 0.00738 0.00733 -2.74425 D37 3.04292 0.00041 0.00000 0.00113 0.00071 3.04364 D38 0.98024 -0.00072 0.00000 -0.02718 -0.02717 0.95308 D39 -1.82791 -0.00079 0.00000 -0.02449 -0.02445 -1.85236 D40 -1.14448 -0.00084 0.00000 -0.02403 -0.02395 -1.16843 D41 -3.11873 -0.00006 0.00000 -0.00253 -0.00285 -3.12157 D42 2.44000 0.00022 0.00000 0.00213 0.00204 2.44204 D43 3.12343 0.00016 0.00000 0.00259 0.00254 3.12597 D44 1.14918 0.00094 0.00000 0.02409 0.02364 1.17282 D45 -3.08793 -0.00032 0.00000 -0.01006 -0.00994 -3.09787 D46 -2.40450 -0.00038 0.00000 -0.00959 -0.00944 -2.41394 D47 1.90444 0.00040 0.00000 0.01191 0.01166 1.91610 D48 1.73991 -0.00005 0.00000 -0.00165 -0.00170 1.73821 D49 2.42334 -0.00010 0.00000 -0.00119 -0.00120 2.42214 D50 0.44909 0.00067 0.00000 0.02031 0.01990 0.46900 D51 -1.02285 -0.00062 0.00000 -0.03124 -0.03065 -1.05350 D52 -3.12285 -0.00032 0.00000 -0.02013 -0.01986 3.14047 D53 -1.10832 -0.00034 0.00000 -0.02414 -0.02415 -1.13246 D54 -1.58574 -0.00032 0.00000 -0.02021 -0.02005 -1.60579 D55 -0.56280 -0.00067 0.00000 -0.02432 -0.02413 -0.58693 D56 -2.18359 -0.00053 0.00000 -0.00034 0.00016 -2.18344 D57 1.90935 -0.00006 0.00000 0.00693 0.00735 1.91670 D58 -2.64795 -0.00041 0.00000 -0.01152 -0.01138 -2.65932 D59 1.44500 0.00007 0.00000 -0.00425 -0.00419 1.44081 D60 -1.62658 -0.00064 0.00000 -0.00808 -0.00807 -1.63465 D61 2.46637 -0.00017 0.00000 -0.00081 -0.00089 2.46548 D62 0.91407 -0.00031 0.00000 -0.01057 -0.01110 0.90297 D63 -0.43354 0.00059 0.00000 0.00371 0.00394 -0.42960 D64 -0.06412 0.00040 0.00000 0.00026 0.00036 -0.06376 D65 1.67573 0.00014 0.00000 -0.01128 -0.01120 1.66453 D66 -1.31923 0.00194 0.00000 0.04074 0.04090 -1.27833 D67 -0.84062 0.00045 0.00000 0.00278 0.00300 -0.83762 D68 -0.47120 0.00026 0.00000 -0.00067 -0.00058 -0.47178 D69 1.26865 0.00000 0.00000 -0.01221 -0.01214 1.25651 D70 -1.72631 0.00180 0.00000 0.03981 0.03995 -1.68635 D71 -0.42328 0.00034 0.00000 0.00440 0.00464 -0.41865 D72 -0.05386 0.00015 0.00000 0.00095 0.00106 -0.05281 D73 1.68599 -0.00011 0.00000 -0.01059 -0.01050 1.67549 D74 -1.30897 0.00169 0.00000 0.04143 0.04160 -1.26738 D75 1.18959 0.00190 0.00000 0.05322 0.05326 1.24285 D76 1.55901 0.00170 0.00000 0.04977 0.04968 1.60869 D77 -2.98433 0.00144 0.00000 0.03823 0.03812 -2.94620 D78 0.30390 0.00324 0.00000 0.09026 0.09022 0.39412 D79 -2.29630 -0.00068 0.00000 -0.02035 -0.02017 -2.31647 D80 -1.92688 -0.00088 0.00000 -0.02380 -0.02375 -1.95063 D81 -0.18703 -0.00114 0.00000 -0.03534 -0.03531 -0.22234 D82 3.10119 0.00066 0.00000 0.01668 0.01679 3.11798 D83 0.46169 -0.00035 0.00000 -0.00810 -0.00792 0.45377 D84 2.27947 0.00123 0.00000 0.02953 0.02935 2.30882 D85 -1.09405 -0.00391 0.00000 -0.08563 -0.08549 -1.17955 D86 1.29388 -0.00064 0.00000 -0.02723 -0.02715 1.26673 D87 3.11165 0.00094 0.00000 0.01040 0.01012 3.12177 D88 -0.26187 -0.00420 0.00000 -0.10476 -0.10472 -0.36659 D89 -1.70074 0.00120 0.00000 0.02485 0.02491 -1.67583 D90 0.11703 0.00279 0.00000 0.06247 0.06218 0.17921 D91 3.02670 -0.00235 0.00000 -0.05269 -0.05266 2.97404 D92 -0.89621 0.00078 0.00000 0.01380 0.01302 -0.88319 D93 -0.50224 -0.00055 0.00000 -0.00582 -0.00661 -0.50885 D94 1.15609 0.00359 0.00000 0.07690 0.07622 1.23231 D95 -2.20606 -0.00106 0.00000 -0.03215 -0.03221 -2.23827 Item Value Threshold Converged? Maximum Force 0.006275 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.073810 0.001800 NO RMS Displacement 0.015122 0.001200 NO Predicted change in Energy=-7.446036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677360 1.813186 2.194867 2 1 0 -1.620471 0.883875 2.726576 3 1 0 -2.633693 2.303844 2.209308 4 6 0 -0.522967 2.526235 1.936671 5 1 0 -0.595521 3.524756 1.546177 6 6 0 0.701112 1.889982 1.931999 7 1 0 1.602720 2.433738 1.727669 8 1 0 0.810461 0.954353 2.439702 9 6 0 -1.784973 0.879102 0.304055 10 1 0 -1.915763 1.837024 -0.152330 11 1 0 -2.674887 0.294700 0.442581 12 6 0 -0.549972 0.258968 0.243284 13 1 0 -0.469609 -0.770972 0.539373 14 6 0 0.602546 0.991132 0.037943 15 1 0 1.564598 0.513721 0.008424 16 1 0 0.554352 1.966050 -0.402437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072180 0.000000 3 H 1.074954 1.819477 0.000000 4 C 1.381205 2.127396 2.139849 0.000000 5 H 2.126181 3.068895 2.466680 1.074612 0.000000 6 C 2.394186 2.652048 3.371811 1.379569 2.121933 7 H 3.370798 3.713335 4.265682 2.137939 2.460797 8 H 2.643254 2.448816 3.706266 2.121765 3.063028 9 C 2.111697 2.428105 2.525907 2.640292 3.155495 10 H 2.359394 3.046931 2.512107 2.603616 2.734301 11 H 2.524157 2.583709 2.675758 3.441339 3.996867 12 C 2.737750 2.775467 3.519753 2.829981 3.516387 13 H 3.298059 2.974367 4.114175 3.581461 4.413931 14 C 3.244390 3.490281 4.112333 2.688585 3.182669 15 H 4.120611 4.203574 5.066960 3.482281 4.012123 16 H 3.427811 3.961273 4.135087 2.635498 2.747520 6 7 8 9 10 6 C 0.000000 7 H 1.072528 0.000000 8 H 1.070104 1.822977 0.000000 9 C 3.138901 3.989991 3.361983 0.000000 10 H 3.345933 4.033632 3.863941 1.069116 0.000000 11 H 4.020032 4.952257 4.070784 1.073621 1.819052 12 C 2.660297 3.401045 2.675555 1.383288 2.124184 13 H 3.223457 3.997094 2.868201 2.123275 3.061284 14 C 2.098831 2.436520 2.411022 2.404914 2.663385 15 H 2.517905 2.577542 2.583407 3.382385 3.726914 16 H 2.340281 2.419743 3.027685 2.674514 2.486095 11 12 13 14 15 11 H 0.000000 12 C 2.134539 0.000000 13 H 2.451178 1.074664 0.000000 14 C 3.374954 1.380771 2.122725 0.000000 15 H 4.267282 2.142771 2.463807 1.074401 0.000000 16 H 3.733021 2.133218 3.070309 1.070852 1.816223 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 1.391796 0.804195 0.265417 2 1 0 1.215542 0.914803 1.317210 3 1 0 1.972659 1.581594 -0.196943 4 6 0 1.293041 -0.443849 -0.317988 5 1 0 1.620738 -0.579775 -1.332350 6 6 0 0.554938 -1.438848 0.288966 7 1 0 0.467930 -2.409691 -0.158482 8 1 0 0.341828 -1.372769 1.335551 9 6 0 -0.548782 1.447153 -0.263757 10 1 0 -0.277804 1.387618 -1.296247 11 1 0 -0.538644 2.427844 0.173054 12 6 0 -1.322269 0.446152 0.295888 13 1 0 -1.741542 0.597593 1.273732 14 6 0 -1.369561 -0.813360 -0.267956 15 1 0 -1.955396 -1.597390 0.175250 16 1 0 -1.100290 -0.958481 -1.294190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6220963 3.9535353 2.4694976 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 231.6403682208 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) = -231.612169613 A.U. after 14 cycles Convg = 0.5760D-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 0.001061550 -0.004596125 -0.015289158 2 1 -0.000568487 0.002835880 0.004883153 3 1 0.000665790 -0.000481995 0.000652936 4 6 0.004107027 0.004250045 0.023493430 5 1 -0.000507470 0.000062922 -0.000324972 6 6 0.000333946 -0.001318376 -0.014076307 7 1 0.001328296 0.001522183 0.005362548 8 1 0.002977212 0.002483976 0.006356586 9 6 0.000884263 0.000909595 0.011534981 10 1 -0.003159935 -0.002746264 -0.008537144 11 1 -0.000925331 0.000415714 -0.001570196 12 6 -0.004238583 -0.003258455 -0.018662973 13 1 0.000504642 0.000211903 0.001239460 14 6 -0.001520367 0.004598445 0.016587817 15 1 -0.000797791 -0.000663620 -0.001764311 16 1 -0.000144761 -0.004225828 -0.009885849 ------------------------------------------------------------------- Cartesian Forces: Max 0.023493430 RMS 0.006755457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004229248 RMS 0.000949019 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 --- -0.02920 0.00370 0.00603 0.00775 0.00854 Eigenvalues --- 0.00950 0.01071 0.01142 0.01159 0.01301 Eigenvalues --- 0.01336 0.01351 0.01466 0.01510 0.01709 Eigenvalues --- 0.01780 0.01922 0.02144 0.02396 0.02849 Eigenvalues --- 0.03968 0.05029 0.05353 0.06232 0.06701 Eigenvalues --- 0.07404 0.08546 0.10019 0.19960 0.23829 Eigenvalues --- 0.25669 0.27668 0.29934 0.30184 0.31092 Eigenvalues --- 0.33052 0.33423 0.33550 0.34816 0.37995 Eigenvalues --- 0.40458 0.40498 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31688 0.28688 -0.23861 0.23029 -0.17324 D13 D82 R21 D17 R7 1 -0.15802 -0.14940 0.13380 -0.12668 -0.12391 RFO step: Lambda0=7.229097518D-07 Lambda=-8.48331479D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.01438612 RMS(Int)= 0.00060222 Iteration 2 RMS(Cart)= 0.00034596 RMS(Int)= 0.00044955 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00044955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02613 0.00005 0.00000 0.00157 0.00178 2.02790 R2 2.03137 -0.00002 0.00000 0.00024 0.00037 2.03174 R3 2.61010 -0.00053 0.00000 0.00466 0.00521 2.61531 R4 3.99053 -0.00134 0.00000 -0.06737 -0.06730 3.92322 R5 4.45861 0.00082 0.00000 0.02845 0.02821 4.48682 R6 4.76996 0.00001 0.00000 -0.03455 -0.03432 4.73564 R7 4.58845 0.00027 0.00000 -0.01010 -0.01000 4.57845 R8 4.77327 -0.00132 0.00000 -0.05533 -0.05537 4.71790 R9 2.03072 0.00021 0.00000 0.00077 0.00077 2.03150 R10 2.60701 -0.00013 0.00000 0.00503 0.00442 2.61142 R11 4.98943 0.00164 0.00000 0.03941 0.03899 5.02842 R12 4.92012 0.00423 0.00000 0.13790 0.13788 5.05800 R13 5.34789 0.00109 0.00000 0.04258 0.04256 5.39045 R14 4.98037 0.00207 0.00000 0.08637 0.08629 5.06666 R15 2.02678 0.00006 0.00000 0.00250 0.00269 2.02947 R16 2.02220 0.00013 0.00000 0.00278 0.00282 2.02502 R17 5.02723 0.00129 0.00000 0.02809 0.02808 5.05532 R18 3.96622 -0.00113 0.00000 -0.05524 -0.05524 3.91097 R19 4.75815 -0.00065 0.00000 -0.03696 -0.03703 4.72112 R20 4.42249 0.00130 0.00000 0.04759 0.04753 4.47002 R21 4.60436 0.00165 0.00000 0.03363 0.03333 4.63768 R22 5.05607 0.00318 0.00000 0.09592 0.09581 5.15188 R23 4.55617 0.00024 0.00000 -0.00001 0.00008 4.55625 R24 2.02034 0.00016 0.00000 0.00419 0.00468 2.02501 R25 2.02885 0.00015 0.00000 0.00189 0.00177 2.03061 R26 2.61404 -0.00060 0.00000 0.00344 0.00341 2.61745 R27 2.03082 0.00018 0.00000 0.00063 0.00063 2.03145 R28 2.60928 -0.00048 0.00000 0.00436 0.00461 2.61388 R29 2.03032 0.00019 0.00000 0.00114 0.00139 2.03171 R30 2.02362 -0.00054 0.00000 0.00206 0.00290 2.02652 A1 2.02213 -0.00087 0.00000 -0.01304 -0.01421 2.00792 A2 2.08957 -0.00004 0.00000 -0.00657 -0.00800 2.08158 A3 2.10304 0.00074 0.00000 0.02555 0.02519 2.12823 A4 1.41397 0.00069 0.00000 0.02162 0.02148 1.43545 A5 2.10648 0.00004 0.00000 -0.00997 -0.01081 2.09567 A6 1.48957 -0.00007 0.00000 0.00025 0.00053 1.49010 A7 1.50308 -0.00021 0.00000 0.00271 0.00265 1.50572 A8 2.10725 0.00147 0.00000 0.04789 0.04805 2.15530 A9 0.76053 -0.00020 0.00000 -0.00146 -0.00180 0.75873 A10 2.08426 -0.00013 0.00000 -0.00629 -0.00656 2.07770 A11 2.09917 0.00003 0.00000 -0.00024 -0.00138 2.09778 A12 1.25590 -0.00108 0.00000 -0.03506 -0.03503 1.22087 A13 1.97994 -0.00157 0.00000 -0.05027 -0.05049 1.92945 A14 2.07970 -0.00021 0.00000 -0.00449 -0.00464 2.07506 A15 1.89938 -0.00011 0.00000 -0.00116 -0.00146 1.89792 A16 1.48900 0.00008 0.00000 0.00468 0.00471 1.49371 A17 2.12510 -0.00022 0.00000 -0.00174 -0.00203 2.12307 A18 1.47323 0.00025 0.00000 0.00875 0.00882 1.48205 A19 1.70550 -0.00010 0.00000 -0.00710 -0.00706 1.69845 A20 1.92821 -0.00040 0.00000 -0.02050 -0.02054 1.90766 A21 1.06326 -0.00051 0.00000 -0.01196 -0.01228 1.05099 A22 0.79919 -0.00046 0.00000 -0.01282 -0.01296 0.78623 A23 0.98878 -0.00050 0.00000 -0.01708 -0.01715 0.97163 A24 0.79894 -0.00044 0.00000 -0.01100 -0.01138 0.78756 A25 2.10914 0.00008 0.00000 -0.00886 -0.01009 2.09905 A26 2.08553 -0.00011 0.00000 -0.00429 -0.00544 2.08009 A27 1.73037 0.00002 0.00000 0.01164 0.01133 1.74170 A28 2.16393 0.00011 0.00000 0.01507 0.01480 2.17873 A29 2.03506 -0.00074 0.00000 -0.01672 -0.01843 2.01663 A30 2.19596 0.00115 0.00000 0.04198 0.04198 2.23794 A31 1.41343 0.00123 0.00000 0.04545 0.04571 1.45914 A32 1.41638 0.00141 0.00000 0.04136 0.04197 1.45835 A33 1.41973 0.00054 0.00000 0.01753 0.01785 1.43758 A34 2.10376 0.00038 0.00000 0.02230 0.02199 2.12575 A35 0.85160 -0.00015 0.00000 -0.00157 -0.00183 0.84977 A36 0.87270 -0.00047 0.00000 -0.00824 -0.00872 0.86398 A37 0.76298 -0.00032 0.00000 -0.00153 -0.00192 0.76107 A38 1.76414 -0.00018 0.00000 0.00229 0.00207 1.76621 A39 0.75116 -0.00011 0.00000 0.00312 0.00283 0.75400 A40 0.86251 -0.00032 0.00000 -0.00423 -0.00447 0.85804 A41 2.01798 0.00100 0.00000 0.04786 0.04778 2.06576 A42 1.49923 0.00056 0.00000 0.01035 0.01029 1.50952 A43 1.55502 0.00008 0.00000 0.00608 0.00630 1.56133 A44 0.85305 -0.00016 0.00000 -0.00100 -0.00126 0.85179 A45 1.34436 0.00090 0.00000 0.03830 0.03852 1.38288 A46 1.50194 0.00040 0.00000 0.01239 0.01251 1.51445 A47 2.19690 -0.00005 0.00000 0.00738 0.00727 2.20417 A48 2.28628 0.00026 0.00000 0.00864 0.00843 2.29472 A49 2.02795 -0.00082 0.00000 -0.01735 -0.01834 2.00960 A50 2.08535 0.00003 0.00000 -0.00484 -0.00593 2.07941 A51 2.09633 0.00015 0.00000 -0.00408 -0.00428 2.09206 A52 0.78937 -0.00034 0.00000 -0.01001 -0.01030 0.77907 A53 2.21710 -0.00058 0.00000 -0.02347 -0.02359 2.19351 A54 1.21984 -0.00074 0.00000 -0.02287 -0.02322 1.19661 A55 1.68819 0.00016 0.00000 -0.00195 -0.00225 1.68594 A56 1.95791 -0.00032 0.00000 -0.01519 -0.01524 1.94267 A57 1.87694 0.00002 0.00000 -0.00608 -0.00648 1.87045 A58 1.55568 -0.00017 0.00000 -0.01067 -0.01056 1.54512 A59 2.07637 -0.00022 0.00000 -0.00234 -0.00230 2.07406 A60 2.11067 0.00001 0.00000 -0.00352 -0.00457 2.10610 A61 2.07916 -0.00003 0.00000 -0.00416 -0.00466 2.07449 A62 0.77102 -0.00032 0.00000 -0.00621 -0.00662 0.76440 A63 2.15730 0.00103 0.00000 0.03077 0.03064 2.18795 A64 1.48527 0.00014 0.00000 0.01300 0.01311 1.49838 A65 1.33320 0.00129 0.00000 0.04688 0.04754 1.38074 A66 1.51414 0.00011 0.00000 0.00041 0.00060 1.51474 A67 2.01245 0.00137 0.00000 0.05217 0.05226 2.06471 A68 2.11283 -0.00001 0.00000 -0.01066 -0.01161 2.10122 A69 2.10174 -0.00003 0.00000 -0.00987 -0.01270 2.08904 A70 2.01922 -0.00091 0.00000 -0.01149 -0.01300 2.00621 A71 1.41711 -0.00142 0.00000 -0.05149 -0.05172 1.36538 D1 -2.97223 0.00120 0.00000 0.04073 0.04084 -2.93140 D2 0.38501 0.00287 0.00000 0.09971 0.09981 0.48481 D3 1.27134 0.00194 0.00000 0.05860 0.05835 1.32969 D4 1.61722 0.00193 0.00000 0.06418 0.06371 1.68093 D5 -0.22574 -0.00153 0.00000 -0.04822 -0.04782 -0.27355 D6 3.13150 0.00013 0.00000 0.01076 0.01115 -3.14053 D7 -2.26535 -0.00079 0.00000 -0.03034 -0.03030 -2.29566 D8 -1.91947 -0.00080 0.00000 -0.02477 -0.02494 -1.94441 D9 1.60953 -0.00065 0.00000 -0.01502 -0.01491 1.59462 D10 -1.31641 0.00101 0.00000 0.04397 0.04406 -1.27236 D11 -0.43008 0.00009 0.00000 0.00286 0.00260 -0.42748 D12 -0.08420 0.00008 0.00000 0.00844 0.00796 -0.07624 D13 3.13606 -0.00010 0.00000 -0.00400 -0.00421 3.13185 D14 -0.36261 -0.00272 0.00000 -0.10358 -0.10336 -0.46597 D15 1.36798 -0.00194 0.00000 -0.06546 -0.06547 1.30251 D16 1.38181 -0.00198 0.00000 -0.07212 -0.07231 1.30950 D17 0.20956 0.00156 0.00000 0.05505 0.05491 0.26446 D18 2.99407 -0.00107 0.00000 -0.04452 -0.04425 2.94983 D19 -1.55853 -0.00029 0.00000 -0.00640 -0.00636 -1.56488 D20 -1.54469 -0.00032 0.00000 -0.01307 -0.01320 -1.55789 D21 2.24546 0.00126 0.00000 0.04678 0.04633 2.29179 D22 -1.25321 -0.00136 0.00000 -0.05279 -0.05282 -1.30603 D23 0.47738 -0.00059 0.00000 -0.01468 -0.01493 0.46245 D24 0.49121 -0.00062 0.00000 -0.02134 -0.02177 0.46944 D25 1.88905 0.00133 0.00000 0.04648 0.04645 1.93550 D26 -1.60962 -0.00130 0.00000 -0.05310 -0.05270 -1.66232 D27 0.12096 -0.00052 0.00000 -0.01498 -0.01481 0.10615 D28 0.13480 -0.00055 0.00000 -0.02164 -0.02165 0.11315 D29 -2.49843 0.00013 0.00000 0.00742 0.00760 -2.49083 D30 -1.48589 0.00021 0.00000 0.01437 0.01440 -1.47149 D31 -1.98118 0.00020 0.00000 0.00187 0.00164 -1.97955 D32 1.61271 0.00046 0.00000 0.01655 0.01693 1.62964 D33 2.62526 0.00054 0.00000 0.02350 0.02373 2.64898 D34 2.12996 0.00053 0.00000 0.01100 0.01096 2.14093 D35 2.52639 0.00001 0.00000 0.00198 0.00200 2.52839 D36 -2.74425 0.00010 0.00000 0.00893 0.00880 -2.73546 D37 3.04364 0.00008 0.00000 -0.00357 -0.00397 3.03967 D38 0.95308 -0.00052 0.00000 -0.02614 -0.02603 0.92705 D39 -1.85236 -0.00074 0.00000 -0.02803 -0.02800 -1.88036 D40 -1.16843 -0.00059 0.00000 -0.02340 -0.02336 -1.19179 D41 -3.12157 -0.00012 0.00000 -0.00510 -0.00544 -3.12702 D42 2.44204 -0.00003 0.00000 -0.00208 -0.00212 2.43991 D43 3.12597 0.00012 0.00000 0.00255 0.00251 3.12848 D44 1.17282 0.00060 0.00000 0.02085 0.02043 1.19325 D45 -3.09787 -0.00027 0.00000 -0.01242 -0.01220 -3.11007 D46 -2.41394 -0.00013 0.00000 -0.00779 -0.00756 -2.42150 D47 1.91610 0.00035 0.00000 0.01051 0.01035 1.92646 D48 1.73821 -0.00021 0.00000 -0.00491 -0.00501 1.73320 D49 2.42214 -0.00007 0.00000 -0.00028 -0.00037 2.42177 D50 0.46900 0.00041 0.00000 0.01802 0.01755 0.48655 D51 -1.05350 -0.00058 0.00000 -0.03127 -0.03080 -1.08430 D52 3.14047 -0.00034 0.00000 -0.02147 -0.02121 3.11926 D53 -1.13246 -0.00045 0.00000 -0.02423 -0.02435 -1.15681 D54 -1.60579 -0.00036 0.00000 -0.02031 -0.02020 -1.62599 D55 -0.58693 -0.00056 0.00000 -0.02383 -0.02375 -0.61068 D56 -2.18344 -0.00022 0.00000 0.00319 0.00366 -2.17978 D57 1.91670 0.00008 0.00000 0.01358 0.01398 1.93068 D58 -2.65932 -0.00027 0.00000 -0.01327 -0.01314 -2.67246 D59 1.44081 0.00003 0.00000 -0.00287 -0.00281 1.43800 D60 -1.63465 -0.00041 0.00000 -0.01047 -0.01053 -1.64518 D61 2.46548 -0.00011 0.00000 -0.00008 -0.00020 2.46528 D62 0.90297 -0.00026 0.00000 -0.00920 -0.00976 0.89321 D63 -0.42960 0.00029 0.00000 0.00240 0.00261 -0.42699 D64 -0.06376 0.00018 0.00000 -0.00112 -0.00105 -0.06481 D65 1.66453 -0.00009 0.00000 -0.01874 -0.01867 1.64586 D66 -1.27833 0.00127 0.00000 0.03969 0.03980 -1.23853 D67 -0.83762 0.00021 0.00000 -0.00036 -0.00016 -0.83778 D68 -0.47178 0.00010 0.00000 -0.00387 -0.00382 -0.47560 D69 1.25651 -0.00018 0.00000 -0.02149 -0.02144 1.23507 D70 -1.68635 0.00119 0.00000 0.03694 0.03703 -1.64932 D71 -0.41865 0.00022 0.00000 0.00485 0.00506 -0.41358 D72 -0.05281 0.00011 0.00000 0.00134 0.00141 -0.05140 D73 1.67549 -0.00016 0.00000 -0.01628 -0.01621 1.65927 D74 -1.26738 0.00120 0.00000 0.04215 0.04226 -1.22512 D75 1.24285 0.00145 0.00000 0.05889 0.05892 1.30177 D76 1.60869 0.00134 0.00000 0.05537 0.05526 1.66395 D77 -2.94620 0.00107 0.00000 0.03775 0.03764 -2.90856 D78 0.39412 0.00243 0.00000 0.09618 0.09611 0.49023 D79 -2.31647 -0.00048 0.00000 -0.01618 -0.01598 -2.33245 D80 -1.95063 -0.00059 0.00000 -0.01969 -0.01964 -1.97027 D81 -0.22234 -0.00087 0.00000 -0.03731 -0.03726 -0.25960 D82 3.11798 0.00050 0.00000 0.02112 0.02121 3.13919 D83 0.45377 -0.00015 0.00000 -0.00977 -0.00962 0.44416 D84 2.30882 0.00089 0.00000 0.02516 0.02483 2.33365 D85 -1.17955 -0.00252 0.00000 -0.08578 -0.08552 -1.26507 D86 1.26673 -0.00056 0.00000 -0.03171 -0.03153 1.23520 D87 3.12177 0.00047 0.00000 0.00323 0.00292 3.12469 D88 -0.36659 -0.00294 0.00000 -0.10772 -0.10743 -0.47403 D89 -1.67583 0.00082 0.00000 0.02661 0.02669 -1.64913 D90 0.17921 0.00186 0.00000 0.06155 0.06114 0.24035 D91 2.97404 -0.00155 0.00000 -0.04940 -0.04921 2.92482 D92 -0.88319 0.00032 0.00000 0.01240 0.01157 -0.87162 D93 -0.50885 -0.00046 0.00000 -0.00889 -0.00989 -0.51874 D94 1.23231 0.00222 0.00000 0.07274 0.07179 1.30411 D95 -2.23827 -0.00086 0.00000 -0.03237 -0.03255 -2.27082 Item Value Threshold Converged? Maximum Force 0.004229 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.072649 0.001800 NO RMS Displacement 0.014414 0.001200 NO Predicted change in Energy=-4.812906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668845 1.798348 2.168034 2 1 0 -1.618949 0.882557 2.725191 3 1 0 -2.621567 2.295903 2.194528 4 6 0 -0.511158 2.527593 1.959908 5 1 0 -0.587092 3.529548 1.577818 6 6 0 0.714591 1.890471 1.924138 7 1 0 1.612798 2.454012 1.753800 8 1 0 0.840831 0.970131 2.458325 9 6 0 -1.795936 0.883248 0.308853 10 1 0 -1.938916 1.820390 -0.190774 11 1 0 -2.685773 0.295284 0.439838 12 6 0 -0.561924 0.258981 0.231441 13 1 0 -0.479665 -0.767158 0.541111 14 6 0 0.593832 0.999348 0.060123 15 1 0 1.550849 0.511389 0.016170 16 1 0 0.547495 1.949649 -0.434642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073120 0.000000 3 H 1.075148 1.812290 0.000000 4 C 1.383964 2.125795 2.136014 0.000000 5 H 2.124994 3.063944 2.457905 1.075022 0.000000 6 C 2.397653 2.665143 3.371564 1.381906 2.121530 7 H 3.372042 3.722534 4.260175 2.135201 2.455049 8 H 2.658700 2.475764 3.716916 2.121787 3.060207 9 C 2.076081 2.422811 2.496604 2.660923 3.174032 10 H 2.374321 3.079735 2.526221 2.676577 2.806523 11 H 2.505994 2.589564 2.661867 3.467386 4.019941 12 C 2.710224 2.779378 3.499271 2.852503 3.536944 13 H 3.262337 2.964748 4.087037 3.587389 4.421310 14 C 3.193963 3.465924 4.071306 2.676886 3.178032 15 H 4.080835 4.186190 5.033766 3.477797 4.014825 16 H 3.421838 3.977023 4.132237 2.681163 2.798815 6 7 8 9 10 6 C 0.000000 7 H 1.073950 0.000000 8 H 1.071596 1.814990 0.000000 9 C 3.150618 4.021771 3.402987 0.000000 10 H 3.393946 4.098478 3.932895 1.071591 0.000000 11 H 4.038595 4.986414 4.119059 1.074555 1.811467 12 C 2.675159 3.444583 2.726255 1.385095 2.124234 13 H 3.225214 4.028021 2.904753 2.123759 3.059489 14 C 2.069598 2.454156 2.411065 2.405481 2.674299 15 H 2.498307 2.607102 2.584316 3.380076 3.732931 16 H 2.365431 2.485665 3.068348 2.679863 2.501684 11 12 13 14 15 11 H 0.000000 12 C 2.134358 0.000000 13 H 2.450704 1.074999 0.000000 14 C 3.375752 1.383208 2.122331 0.000000 15 H 4.263234 2.138659 2.456264 1.075136 0.000000 16 H 3.735728 2.129045 3.064016 1.072386 1.810675 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 1.200726 1.026694 0.262699 2 1 0 1.038405 1.104472 1.320616 3 1 0 1.650621 1.890102 -0.193442 4 6 0 1.366845 -0.223976 -0.306147 5 1 0 1.720602 -0.293880 -1.318886 6 6 0 0.788655 -1.335238 0.277340 7 1 0 0.909347 -2.305009 -0.168021 8 1 0 0.596804 -1.331564 1.331615 9 6 0 -0.784156 1.341715 -0.257991 10 1 0 -0.553261 1.351084 -1.304369 11 1 0 -0.951391 2.308011 0.181295 12 6 0 -1.386949 0.221382 0.289717 13 1 0 -1.812089 0.290651 1.274644 14 6 0 -1.185445 -1.030051 -0.263976 15 1 0 -1.643082 -1.898731 0.174065 16 1 0 -0.954015 -1.118290 -1.307368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6082507 3.9840023 2.4710455 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 231.6780537340 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) = -231.616910689 A.U. after 14 cycles Convg = 0.6472D-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 -0.000077945 -0.002467838 -0.008773733 2 1 -0.000553659 0.001533815 0.002372559 3 1 0.000251888 -0.000247026 0.000270737 4 6 0.001515546 0.002204446 0.013806088 5 1 -0.000280560 0.000097006 -0.000012097 6 6 0.000756874 -0.000986105 -0.008612163 7 1 0.000604230 0.000689396 0.002654022 8 1 0.001890781 0.001317417 0.003456767 9 6 0.000481000 0.001807006 0.007067928 10 1 -0.001869152 -0.001947488 -0.004697868 11 1 -0.000361691 0.000134349 -0.000447540 12 6 -0.002029788 -0.002309011 -0.010784576 13 1 0.000209921 0.000193817 0.001017771 14 6 -0.000138010 0.003114448 0.008774280 15 1 -0.000616237 -0.000384404 -0.000691636 16 1 0.000216802 -0.002749828 -0.005400537 ------------------------------------------------------------------- Cartesian Forces: Max 0.013806088 RMS 0.003885853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002329001 RMS 0.000535149 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 --- -0.02907 0.00369 0.00607 0.00783 0.00877 Eigenvalues --- 0.00938 0.01061 0.01142 0.01160 0.01290 Eigenvalues --- 0.01325 0.01360 0.01458 0.01516 0.01701 Eigenvalues --- 0.01786 0.01922 0.02131 0.02383 0.02854 Eigenvalues --- 0.03942 0.04969 0.05272 0.06189 0.06647 Eigenvalues --- 0.07250 0.08292 0.09841 0.19831 0.23601 Eigenvalues --- 0.25518 0.27502 0.29789 0.30072 0.30974 Eigenvalues --- 0.32903 0.33224 0.33455 0.34632 0.37891 Eigenvalues --- 0.40457 0.40494 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.31970 0.28831 -0.23936 0.23073 -0.17367 D13 D82 R21 D17 R7 1 -0.15568 -0.14792 0.13479 -0.12468 -0.12465 RFO step: Lambda0=5.094332334D-10 Lambda=-3.64822364D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.01426244 RMS(Int)= 0.00059318 Iteration 2 RMS(Cart)= 0.00035829 RMS(Int)= 0.00043102 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00043102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00000 0.00000 0.00127 0.00132 2.02923 R2 2.03174 0.00004 0.00000 0.00062 0.00071 2.03245 R3 2.61531 0.00011 0.00000 0.00599 0.00645 2.62176 R4 3.92322 -0.00090 0.00000 -0.07086 -0.07077 3.85245 R5 4.48682 0.00038 0.00000 0.02672 0.02644 4.51326 R6 4.73564 -0.00028 0.00000 -0.05454 -0.05427 4.68137 R7 4.57845 -0.00001 0.00000 -0.03010 -0.02997 4.54848 R8 4.71790 -0.00074 0.00000 -0.05337 -0.05331 4.66459 R9 2.03150 0.00011 0.00000 0.00088 0.00088 2.03237 R10 2.61142 0.00068 0.00000 0.00853 0.00796 2.61939 R11 5.02842 0.00076 0.00000 0.02750 0.02703 5.05544 R12 5.05800 0.00233 0.00000 0.13394 0.13389 5.19189 R13 5.39045 0.00080 0.00000 0.03967 0.03969 5.43014 R14 5.06666 0.00161 0.00000 0.10535 0.10511 5.17177 R15 2.02947 0.00009 0.00000 0.00266 0.00284 2.03232 R16 2.02502 0.00021 0.00000 0.00328 0.00333 2.02835 R17 5.05532 0.00064 0.00000 0.01151 0.01147 5.06679 R18 3.91097 -0.00073 0.00000 -0.06172 -0.06177 3.84920 R19 4.72112 -0.00051 0.00000 -0.04683 -0.04678 4.67433 R20 4.47002 0.00062 0.00000 0.04105 0.04086 4.51087 R21 4.63768 0.00066 0.00000 0.01631 0.01606 4.65375 R22 5.15188 0.00172 0.00000 0.07712 0.07708 5.22896 R23 4.55625 0.00015 0.00000 -0.01138 -0.01126 4.54499 R24 2.02501 -0.00008 0.00000 0.00425 0.00486 2.02987 R25 2.03061 0.00023 0.00000 0.00171 0.00155 2.03217 R26 2.61745 0.00026 0.00000 0.00494 0.00504 2.62249 R27 2.03145 0.00012 0.00000 0.00074 0.00074 2.03220 R28 2.61388 0.00011 0.00000 0.00754 0.00774 2.62162 R29 2.03171 0.00002 0.00000 0.00075 0.00093 2.03264 R30 2.02652 -0.00037 0.00000 0.00279 0.00373 2.03024 A1 2.00792 -0.00043 0.00000 -0.01425 -0.01511 1.99281 A2 2.08158 -0.00014 0.00000 -0.00505 -0.00605 2.07552 A3 2.12823 0.00036 0.00000 0.01480 0.01428 2.14251 A4 1.43545 0.00032 0.00000 0.00781 0.00765 1.44310 A5 2.09567 0.00000 0.00000 -0.01229 -0.01302 2.08266 A6 1.49010 0.00002 0.00000 0.00122 0.00156 1.49166 A7 1.50572 -0.00005 0.00000 0.00678 0.00672 1.51244 A8 2.15530 0.00078 0.00000 0.04708 0.04720 2.20250 A9 0.75873 -0.00008 0.00000 0.00045 0.00011 0.75884 A10 2.07770 -0.00017 0.00000 -0.00754 -0.00754 2.07017 A11 2.09778 0.00010 0.00000 0.00064 -0.00086 2.09692 A12 1.22087 -0.00048 0.00000 -0.03105 -0.03100 1.18987 A13 1.92945 -0.00077 0.00000 -0.04624 -0.04636 1.88309 A14 2.07506 -0.00016 0.00000 -0.00678 -0.00678 2.06828 A15 1.89792 -0.00006 0.00000 0.00432 0.00393 1.90185 A16 1.49371 0.00008 0.00000 0.01044 0.01043 1.50414 A17 2.12307 -0.00009 0.00000 0.00395 0.00360 2.12667 A18 1.48205 0.00020 0.00000 0.01449 0.01450 1.49654 A19 1.69845 -0.00008 0.00000 -0.01182 -0.01179 1.68665 A20 1.90766 -0.00031 0.00000 -0.02590 -0.02589 1.88178 A21 1.05099 -0.00018 0.00000 -0.01048 -0.01073 1.04026 A22 0.78623 -0.00020 0.00000 -0.01189 -0.01203 0.77420 A23 0.97163 -0.00016 0.00000 -0.01405 -0.01403 0.95760 A24 0.78756 -0.00026 0.00000 -0.01136 -0.01166 0.77589 A25 2.09905 0.00002 0.00000 -0.01291 -0.01412 2.08493 A26 2.08009 -0.00012 0.00000 -0.00472 -0.00587 2.07421 A27 1.74170 0.00008 0.00000 0.01898 0.01872 1.76042 A28 2.17873 0.00013 0.00000 0.02348 0.02319 2.20192 A29 2.01663 -0.00044 0.00000 -0.01975 -0.02129 1.99534 A30 2.23794 0.00063 0.00000 0.03884 0.03886 2.27681 A31 1.45914 0.00065 0.00000 0.04275 0.04293 1.50207 A32 1.45835 0.00071 0.00000 0.03336 0.03409 1.49245 A33 1.43758 0.00027 0.00000 0.01068 0.01095 1.44853 A34 2.12575 0.00021 0.00000 0.01838 0.01796 2.14371 A35 0.84977 -0.00003 0.00000 0.00040 0.00021 0.84998 A36 0.86398 -0.00022 0.00000 -0.00514 -0.00556 0.85842 A37 0.76107 -0.00016 0.00000 -0.00088 -0.00126 0.75980 A38 1.76621 0.00005 0.00000 0.00685 0.00666 1.77287 A39 0.75400 -0.00003 0.00000 0.00407 0.00387 0.75786 A40 0.85804 -0.00010 0.00000 -0.00084 -0.00104 0.85700 A41 2.06576 0.00065 0.00000 0.05116 0.05106 2.11682 A42 1.50952 0.00016 0.00000 -0.00391 -0.00395 1.50558 A43 1.56133 0.00019 0.00000 0.01148 0.01160 1.57293 A44 0.85179 0.00001 0.00000 -0.00059 -0.00080 0.85100 A45 1.38288 0.00055 0.00000 0.03776 0.03797 1.42086 A46 1.51445 0.00014 0.00000 0.00603 0.00612 1.52057 A47 2.20417 0.00013 0.00000 0.01167 0.01155 2.21572 A48 2.29472 0.00011 0.00000 -0.00050 -0.00076 2.29396 A49 2.00960 -0.00045 0.00000 -0.01699 -0.01777 1.99183 A50 2.07941 -0.00006 0.00000 -0.00470 -0.00588 2.07354 A51 2.09206 0.00004 0.00000 -0.00713 -0.00720 2.08486 A52 0.77907 -0.00005 0.00000 -0.00770 -0.00801 0.77106 A53 2.19351 -0.00035 0.00000 -0.03206 -0.03222 2.16130 A54 1.19661 -0.00029 0.00000 -0.01759 -0.01796 1.17866 A55 1.68594 0.00007 0.00000 -0.00429 -0.00466 1.68129 A56 1.94267 -0.00022 0.00000 -0.02080 -0.02085 1.92182 A57 1.87045 0.00002 0.00000 -0.00611 -0.00658 1.86387 A58 1.54512 -0.00017 0.00000 -0.01779 -0.01764 1.52748 A59 2.07406 -0.00014 0.00000 -0.00429 -0.00447 2.06959 A60 2.10610 0.00000 0.00000 -0.00412 -0.00521 2.10089 A61 2.07449 -0.00005 0.00000 -0.00613 -0.00676 2.06773 A62 0.76440 -0.00012 0.00000 -0.00439 -0.00480 0.75961 A63 2.18795 0.00051 0.00000 0.02622 0.02604 2.21398 A64 1.49838 0.00011 0.00000 0.01342 0.01350 1.51188 A65 1.38074 0.00074 0.00000 0.04403 0.04475 1.42549 A66 1.51474 -0.00001 0.00000 -0.00579 -0.00555 1.50919 A67 2.06471 0.00082 0.00000 0.05340 0.05336 2.11806 A68 2.10122 -0.00010 0.00000 -0.01424 -0.01484 2.08638 A69 2.08904 -0.00017 0.00000 -0.01115 -0.01357 2.07547 A70 2.00621 -0.00040 0.00000 -0.01323 -0.01463 1.99158 A71 1.36538 -0.00072 0.00000 -0.05400 -0.05419 1.31119 D1 -2.93140 0.00067 0.00000 0.03878 0.03889 -2.89251 D2 0.48481 0.00167 0.00000 0.09613 0.09628 0.58109 D3 1.32969 0.00096 0.00000 0.04686 0.04676 1.37645 D4 1.68093 0.00096 0.00000 0.05186 0.05152 1.73246 D5 -0.27355 -0.00077 0.00000 -0.03800 -0.03763 -0.31119 D6 -3.14053 0.00023 0.00000 0.01935 0.01976 -3.12077 D7 -2.29566 -0.00048 0.00000 -0.02992 -0.02976 -2.32542 D8 -1.94441 -0.00048 0.00000 -0.02492 -0.02500 -1.96941 D9 1.59462 -0.00022 0.00000 -0.00083 -0.00062 1.59400 D10 -1.27236 0.00079 0.00000 0.05652 0.05677 -1.21559 D11 -0.42748 0.00008 0.00000 0.00726 0.00725 -0.42023 D12 -0.07624 0.00008 0.00000 0.01226 0.01201 -0.06422 D13 3.13185 -0.00013 0.00000 -0.00948 -0.00979 3.12206 D14 -0.46597 -0.00158 0.00000 -0.10646 -0.10624 -0.57221 D15 1.30251 -0.00109 0.00000 -0.06754 -0.06750 1.23501 D16 1.30950 -0.00119 0.00000 -0.07849 -0.07878 1.23072 D17 0.26446 0.00087 0.00000 0.04790 0.04766 0.31212 D18 2.94983 -0.00057 0.00000 -0.04908 -0.04879 2.90104 D19 -1.56488 -0.00009 0.00000 -0.01015 -0.01005 -1.57493 D20 -1.55789 -0.00019 0.00000 -0.02111 -0.02133 -1.57922 D21 2.29179 0.00067 0.00000 0.04234 0.04179 2.33358 D22 -1.30603 -0.00077 0.00000 -0.05464 -0.05466 -1.36069 D23 0.46245 -0.00029 0.00000 -0.01572 -0.01592 0.44653 D24 0.46944 -0.00039 0.00000 -0.02667 -0.02720 0.44224 D25 1.93550 0.00072 0.00000 0.04252 0.04249 1.97799 D26 -1.66232 -0.00072 0.00000 -0.05446 -0.05396 -1.71628 D27 0.10615 -0.00023 0.00000 -0.01553 -0.01522 0.09093 D28 0.11315 -0.00034 0.00000 -0.02649 -0.02651 0.08665 D29 -2.49083 0.00020 0.00000 0.01284 0.01289 -2.47794 D30 -1.47149 0.00020 0.00000 0.01929 0.01925 -1.45223 D31 -1.97955 0.00007 0.00000 -0.00238 -0.00248 -1.98202 D32 1.62964 0.00045 0.00000 0.02465 0.02481 1.65446 D33 2.64898 0.00045 0.00000 0.03110 0.03118 2.68016 D34 2.14093 0.00031 0.00000 0.00943 0.00945 2.15037 D35 2.52839 0.00000 0.00000 0.00310 0.00298 2.53137 D36 -2.73546 0.00001 0.00000 0.00955 0.00934 -2.72611 D37 3.03967 -0.00013 0.00000 -0.01212 -0.01238 3.02728 D38 0.92705 -0.00023 0.00000 -0.02120 -0.02096 0.90608 D39 -1.88036 -0.00061 0.00000 -0.03413 -0.03408 -1.91444 D40 -1.19179 -0.00034 0.00000 -0.02227 -0.02226 -1.21405 D41 -3.12702 -0.00015 0.00000 -0.00849 -0.00887 -3.13588 D42 2.43991 -0.00017 0.00000 -0.00864 -0.00862 2.43129 D43 3.12848 0.00010 0.00000 0.00321 0.00320 3.13168 D44 1.19325 0.00029 0.00000 0.01700 0.01660 1.20986 D45 -3.11007 -0.00018 0.00000 -0.01556 -0.01524 -3.12531 D46 -2.42150 0.00009 0.00000 -0.00371 -0.00342 -2.42492 D47 1.92646 0.00028 0.00000 0.01008 0.00998 1.93644 D48 1.73320 -0.00032 0.00000 -0.01254 -0.01270 1.72051 D49 2.42177 -0.00005 0.00000 -0.00069 -0.00088 2.42090 D50 0.48655 0.00014 0.00000 0.01309 0.01252 0.49907 D51 -1.08430 -0.00042 0.00000 -0.02840 -0.02811 -1.11241 D52 3.11926 -0.00022 0.00000 -0.02085 -0.02061 3.09865 D53 -1.15681 -0.00037 0.00000 -0.02155 -0.02181 -1.17862 D54 -1.62599 -0.00025 0.00000 -0.01712 -0.01707 -1.64306 D55 -0.61068 -0.00037 0.00000 -0.02142 -0.02150 -0.63218 D56 -2.17978 -0.00007 0.00000 0.00758 0.00795 -2.17182 D57 1.93068 0.00014 0.00000 0.02337 0.02370 1.95438 D58 -2.67246 -0.00018 0.00000 -0.01681 -0.01665 -2.68911 D59 1.43800 0.00003 0.00000 -0.00103 -0.00091 1.43709 D60 -1.64518 -0.00029 0.00000 -0.01562 -0.01571 -1.66089 D61 2.46528 -0.00008 0.00000 0.00017 0.00003 2.46532 D62 0.89321 -0.00013 0.00000 -0.00373 -0.00426 0.88895 D63 -0.42699 0.00009 0.00000 0.00047 0.00064 -0.42636 D64 -0.06481 0.00005 0.00000 -0.00296 -0.00295 -0.06776 D65 1.64586 -0.00019 0.00000 -0.02976 -0.02971 1.61615 D66 -1.23853 0.00064 0.00000 0.03544 0.03547 -1.20306 D67 -0.83778 0.00004 0.00000 -0.00521 -0.00508 -0.84286 D68 -0.47560 0.00000 0.00000 -0.00864 -0.00867 -0.48427 D69 1.23507 -0.00025 0.00000 -0.03544 -0.03543 1.19964 D70 -1.64932 0.00059 0.00000 0.02976 0.02976 -1.61957 D71 -0.41358 0.00011 0.00000 0.00466 0.00481 -0.40877 D72 -0.05140 0.00007 0.00000 0.00123 0.00123 -0.05017 D73 1.65927 -0.00018 0.00000 -0.02557 -0.02554 1.63374 D74 -1.22512 0.00066 0.00000 0.03963 0.03965 -1.18547 D75 1.30177 0.00092 0.00000 0.06187 0.06193 1.36370 D76 1.66395 0.00088 0.00000 0.05843 0.05834 1.72229 D77 -2.90856 0.00063 0.00000 0.03164 0.03158 -2.87698 D78 0.49023 0.00147 0.00000 0.09684 0.09676 0.58699 D79 -2.33245 -0.00026 0.00000 -0.00770 -0.00750 -2.33995 D80 -1.97027 -0.00029 0.00000 -0.01113 -0.01108 -1.98135 D81 -0.25960 -0.00054 0.00000 -0.03792 -0.03785 -0.29744 D82 3.13919 0.00030 0.00000 0.02728 0.02734 -3.11665 D83 0.44416 -0.00004 0.00000 -0.01350 -0.01340 0.43075 D84 2.33365 0.00047 0.00000 0.01546 0.01500 2.34864 D85 -1.26507 -0.00128 0.00000 -0.08394 -0.08379 -1.34886 D86 1.23520 -0.00038 0.00000 -0.03522 -0.03496 1.20024 D87 3.12469 0.00013 0.00000 -0.00625 -0.00656 3.11813 D88 -0.47403 -0.00162 0.00000 -0.10565 -0.10534 -0.57937 D89 -1.64913 0.00047 0.00000 0.02973 0.02983 -1.61931 D90 0.24035 0.00098 0.00000 0.05869 0.05823 0.29858 D91 2.92482 -0.00077 0.00000 -0.04070 -0.04056 2.88427 D92 -0.87162 0.00003 0.00000 0.01036 0.00955 -0.86207 D93 -0.51874 -0.00038 0.00000 -0.01600 -0.01733 -0.53607 D94 1.30411 0.00100 0.00000 0.06371 0.06274 1.36685 D95 -2.27082 -0.00059 0.00000 -0.03080 -0.03098 -2.30180 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.077472 0.001800 NO RMS Displacement 0.014263 0.001200 NO Predicted change in Energy=-2.209472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664767 1.784855 2.142554 2 1 0 -1.628412 0.877931 2.716363 3 1 0 -2.612437 2.292083 2.179872 4 6 0 -0.502794 2.526470 1.985590 5 1 0 -0.580758 3.534471 1.618815 6 6 0 0.725435 1.888388 1.910522 7 1 0 1.617361 2.472776 1.770662 8 1 0 0.873160 0.982433 2.466869 9 6 0 -1.803738 0.890528 0.315841 10 1 0 -1.962270 1.803723 -0.227083 11 1 0 -2.691341 0.297927 0.447831 12 6 0 -0.570852 0.260766 0.219524 13 1 0 -0.486856 -0.759017 0.550366 14 6 0 0.589441 1.008090 0.078695 15 1 0 1.539904 0.507159 0.027093 16 1 0 0.549496 1.931110 -0.469653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073820 0.000000 3 H 1.075524 1.804426 0.000000 4 C 1.387376 2.125730 2.131496 0.000000 5 H 2.123801 3.059313 2.446636 1.075485 0.000000 6 C 2.403668 2.685331 3.372967 1.386121 2.121514 7 H 3.374004 3.738038 4.253386 2.131698 2.445809 8 H 2.681442 2.516154 3.734559 2.123424 3.057118 9 C 2.038631 2.406950 2.468392 2.675224 3.191215 10 H 2.388314 3.103616 2.540600 2.747427 2.882950 11 H 2.477276 2.571470 2.642508 3.481501 4.037447 12 C 2.686548 2.780923 3.483860 2.873506 3.560232 13 H 3.223945 2.945215 4.059876 3.585324 4.425431 14 C 3.153463 3.448638 4.039257 2.671086 3.181813 15 H 4.046924 4.172274 5.006230 3.476484 4.024351 16 H 3.427532 4.000396 4.141027 2.736784 2.865299 6 7 8 9 10 6 C 0.000000 7 H 1.075455 0.000000 8 H 1.073358 1.805453 0.000000 9 C 3.152055 4.040289 3.435281 0.000000 10 H 3.435154 4.153598 3.996443 1.074161 0.000000 11 H 4.042696 5.004475 4.153400 1.075377 1.804016 12 C 2.681229 3.476679 2.767044 1.387763 2.125139 13 H 3.213787 4.044916 2.924940 2.123719 3.057599 14 C 2.036911 2.462656 2.405104 2.407772 2.690308 15 H 2.473552 2.628628 2.573507 3.377912 3.743114 16 H 2.387051 2.540226 3.102886 2.690265 2.526665 11 12 13 14 15 11 H 0.000000 12 C 2.133068 0.000000 13 H 2.446916 1.075393 0.000000 14 C 3.376999 1.387301 2.122158 0.000000 15 H 4.257256 2.133783 2.446379 1.075628 0.000000 16 H 3.743273 2.126075 3.057981 1.074359 1.804245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996315 1.196871 0.258460 2 1 0 0.843793 1.259511 1.319546 3 1 0 1.318231 2.117257 -0.195424 4 6 0 1.403415 -0.010404 -0.290692 5 1 0 1.777192 -0.017516 -1.299111 6 6 0 0.978479 -1.206721 0.265713 7 1 0 1.286093 -2.135979 -0.179771 8 1 0 0.817572 -1.256499 1.325774 9 6 0 -0.976768 1.210342 -0.254160 10 1 0 -0.801379 1.271750 -1.312125 11 1 0 -1.295528 2.134982 0.192907 12 6 0 -1.412247 0.007004 0.282702 13 1 0 -1.820727 0.005373 1.277495 14 6 0 -0.989253 -1.197389 -0.260547 15 1 0 -1.317812 -2.122195 0.179632 16 1 0 -0.807080 -1.254902 -1.317785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6027936 4.0125161 2.4729352 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 231.7445012726 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) = -231.619070260 A.U. after 14 cycles Convg = 0.4584D-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 -0.000781118 -0.000074565 -0.002588755 2 1 -0.000209323 0.000273568 0.000488250 3 1 -0.000137677 -0.000061369 -0.000014411 4 6 -0.000135600 0.000055401 0.004354124 5 1 -0.000160117 0.000097119 0.000213381 6 6 0.000817969 -0.000144445 -0.002815749 7 1 0.000116349 0.000031901 0.000262671 8 1 0.000674602 0.000171092 0.000737861 9 6 0.000178793 0.001402493 0.001829834 10 1 -0.000560971 -0.000945729 -0.000940282 11 1 -0.000047776 -0.000177830 0.000186459 12 6 -0.000302886 -0.000629801 -0.002947393 13 1 -0.000057675 0.000044473 0.000521323 14 6 0.000394842 0.001347299 0.001767513 15 1 -0.000147669 -0.000220132 0.000086830 16 1 0.000358256 -0.001169476 -0.001141656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004354124 RMS 0.001131211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000856633 RMS 0.000188170 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 --- -0.02890 0.00368 0.00607 0.00785 0.00890 Eigenvalues --- 0.00926 0.01044 0.01138 0.01160 0.01264 Eigenvalues --- 0.01316 0.01378 0.01448 0.01516 0.01691 Eigenvalues --- 0.01793 0.01930 0.02116 0.02367 0.02850 Eigenvalues --- 0.03912 0.04895 0.05183 0.06134 0.06576 Eigenvalues --- 0.07085 0.08037 0.09652 0.19679 0.23324 Eigenvalues --- 0.25352 0.27322 0.29609 0.29952 0.30839 Eigenvalues --- 0.32734 0.33001 0.33349 0.34451 0.37757 Eigenvalues --- 0.40455 0.40489 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 0.32228 -0.28999 0.23965 -0.23094 0.17361 D13 D82 R21 R7 R23 1 0.15286 0.14644 -0.13565 0.12535 -0.12490 RFO step: Lambda0=1.066429623D-09 Lambda=-4.51497765D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00814083 RMS(Int)= 0.00012673 Iteration 2 RMS(Cart)= 0.00008223 RMS(Int)= 0.00008682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 0.00004 0.00000 0.00036 0.00032 2.02955 R2 2.03245 0.00009 0.00000 0.00057 0.00060 2.03305 R3 2.62176 0.00030 0.00000 0.00288 0.00295 2.62471 R4 3.85245 -0.00029 0.00000 -0.03030 -0.03026 3.82220 R5 4.51326 -0.00004 0.00000 0.00981 0.00977 4.52303 R6 4.68137 -0.00019 0.00000 -0.03443 -0.03436 4.64701 R7 4.54848 -0.00004 0.00000 -0.02517 -0.02511 4.52337 R8 4.66459 -0.00014 0.00000 -0.01975 -0.01972 4.64486 R9 2.03237 0.00003 0.00000 0.00058 0.00058 2.03295 R10 2.61939 0.00086 0.00000 0.00596 0.00594 2.62533 R11 5.05544 0.00011 0.00000 0.00640 0.00630 5.06174 R12 5.19189 0.00059 0.00000 0.05623 0.05616 5.24804 R13 5.43014 0.00028 0.00000 0.01271 0.01267 5.44281 R14 5.17177 0.00079 0.00000 0.06390 0.06374 5.23551 R15 2.03232 0.00008 0.00000 0.00112 0.00116 2.03348 R16 2.02835 0.00019 0.00000 0.00142 0.00142 2.02978 R17 5.06679 0.00011 0.00000 -0.00624 -0.00630 5.06048 R18 3.84920 -0.00026 0.00000 -0.02897 -0.02896 3.82024 R19 4.67433 -0.00021 0.00000 -0.02721 -0.02716 4.64718 R20 4.51087 -0.00003 0.00000 0.01177 0.01173 4.52260 R21 4.65375 -0.00004 0.00000 -0.00582 -0.00583 4.64791 R22 5.22896 0.00041 0.00000 0.01767 0.01765 5.24661 R23 4.54499 0.00003 0.00000 -0.01841 -0.01836 4.52663 R24 2.02987 -0.00032 0.00000 0.00098 0.00111 2.03098 R25 2.03217 0.00025 0.00000 0.00075 0.00072 2.03288 R26 2.62249 0.00045 0.00000 0.00280 0.00289 2.62538 R27 2.03220 0.00011 0.00000 0.00068 0.00068 2.03288 R28 2.62162 0.00028 0.00000 0.00438 0.00449 2.62610 R29 2.03264 0.00007 0.00000 0.00016 0.00017 2.03282 R30 2.03024 -0.00039 0.00000 0.00049 0.00069 2.03093 A1 1.99281 -0.00008 0.00000 -0.00606 -0.00613 1.98668 A2 2.07552 -0.00017 0.00000 -0.00027 -0.00032 2.07520 A3 2.14251 0.00002 0.00000 -0.00179 -0.00192 2.14059 A4 1.44310 0.00005 0.00000 -0.00687 -0.00690 1.43621 A5 2.08266 0.00012 0.00000 -0.00524 -0.00536 2.07729 A6 1.49166 0.00006 0.00000 0.00062 0.00068 1.49233 A7 1.51244 0.00000 0.00000 0.00575 0.00575 1.51819 A8 2.20250 0.00016 0.00000 0.01949 0.01946 2.22196 A9 0.75884 -0.00003 0.00000 0.00146 0.00140 0.76024 A10 2.07017 -0.00017 0.00000 -0.00457 -0.00446 2.06571 A11 2.09692 0.00019 0.00000 0.00327 0.00283 2.09975 A12 1.18987 0.00001 0.00000 -0.01070 -0.01068 1.17919 A13 1.88309 -0.00010 0.00000 -0.01645 -0.01642 1.86667 A14 2.06828 -0.00010 0.00000 -0.00465 -0.00453 2.06375 A15 1.90185 -0.00003 0.00000 0.00766 0.00754 1.90939 A16 1.50414 0.00007 0.00000 0.01071 0.01068 1.51482 A17 2.12667 -0.00002 0.00000 0.00912 0.00903 2.13571 A18 1.49654 0.00013 0.00000 0.01444 0.01439 1.51094 A19 1.68665 -0.00002 0.00000 -0.00740 -0.00740 1.67925 A20 1.88178 -0.00014 0.00000 -0.01413 -0.01411 1.86767 A21 1.04026 0.00002 0.00000 -0.00286 -0.00287 1.03739 A22 0.77420 -0.00005 0.00000 -0.00404 -0.00405 0.77015 A23 0.95760 0.00007 0.00000 -0.00217 -0.00214 0.95545 A24 0.77589 -0.00011 0.00000 -0.00481 -0.00483 0.77106 A25 2.08493 0.00008 0.00000 -0.00671 -0.00687 2.07806 A26 2.07421 -0.00009 0.00000 -0.00010 -0.00025 2.07396 A27 1.76042 0.00005 0.00000 0.01425 0.01420 1.77463 A28 2.20192 0.00009 0.00000 0.01701 0.01688 2.21880 A29 1.99534 -0.00012 0.00000 -0.00932 -0.00949 1.98584 A30 2.27681 0.00013 0.00000 0.01250 0.01248 2.28929 A31 1.50207 0.00009 0.00000 0.01613 0.01612 1.51819 A32 1.49245 0.00011 0.00000 0.00501 0.00518 1.49763 A33 1.44853 0.00001 0.00000 -0.00681 -0.00676 1.44177 A34 2.14371 -0.00001 0.00000 0.00047 0.00027 2.14398 A35 0.84998 0.00006 0.00000 0.00156 0.00158 0.85157 A36 0.85842 -0.00005 0.00000 0.00055 0.00053 0.85895 A37 0.75980 -0.00005 0.00000 0.00039 0.00032 0.76013 A38 1.77287 0.00013 0.00000 0.00405 0.00400 1.77687 A39 0.75786 0.00002 0.00000 0.00247 0.00244 0.76031 A40 0.85700 0.00001 0.00000 0.00162 0.00161 0.85860 A41 2.11682 0.00022 0.00000 0.02277 0.02270 2.13952 A42 1.50558 -0.00006 0.00000 -0.01156 -0.01157 1.49401 A43 1.57293 0.00015 0.00000 0.00620 0.00618 1.57911 A44 0.85100 0.00011 0.00000 0.00009 0.00007 0.85106 A45 1.42086 0.00016 0.00000 0.01433 0.01437 1.43522 A46 1.52057 -0.00006 0.00000 -0.00134 -0.00132 1.51925 A47 2.21572 0.00016 0.00000 0.00574 0.00569 2.22141 A48 2.29396 0.00000 0.00000 -0.00661 -0.00668 2.28728 A49 1.99183 -0.00013 0.00000 -0.00565 -0.00571 1.98612 A50 2.07354 -0.00005 0.00000 0.00055 0.00036 2.07390 A51 2.08486 0.00001 0.00000 -0.00566 -0.00564 2.07922 A52 0.77106 0.00011 0.00000 -0.00098 -0.00101 0.77005 A53 2.16130 -0.00013 0.00000 -0.02210 -0.02217 2.13913 A54 1.17866 0.00007 0.00000 -0.00178 -0.00185 1.17681 A55 1.68129 0.00008 0.00000 -0.00147 -0.00154 1.67975 A56 1.92182 -0.00010 0.00000 -0.01348 -0.01351 1.90831 A57 1.86387 0.00008 0.00000 0.00112 0.00103 1.86490 A58 1.52748 -0.00011 0.00000 -0.01348 -0.01342 1.51405 A59 2.06959 -0.00011 0.00000 -0.00509 -0.00522 2.06437 A60 2.10089 0.00007 0.00000 0.00073 0.00056 2.10145 A61 2.06773 -0.00003 0.00000 -0.00450 -0.00463 2.06310 A62 0.75961 0.00002 0.00000 0.00012 0.00006 0.75967 A63 2.21398 0.00009 0.00000 0.00784 0.00772 2.22170 A64 1.51188 0.00002 0.00000 0.00608 0.00609 1.51796 A65 1.42549 0.00019 0.00000 0.01322 0.01338 1.43887 A66 1.50919 -0.00009 0.00000 -0.01100 -0.01093 1.49825 A67 2.11806 0.00027 0.00000 0.02246 0.02232 2.14038 A68 2.08638 -0.00005 0.00000 -0.00803 -0.00798 2.07839 A69 2.07547 -0.00007 0.00000 -0.00151 -0.00180 2.07367 A70 1.99158 -0.00003 0.00000 -0.00564 -0.00585 1.98573 A71 1.31119 -0.00012 0.00000 -0.02585 -0.02585 1.28534 D1 -2.89251 0.00017 0.00000 0.01846 0.01846 -2.87405 D2 0.58109 0.00049 0.00000 0.03936 0.03943 0.62052 D3 1.37645 0.00015 0.00000 0.01152 0.01153 1.38797 D4 1.73246 0.00014 0.00000 0.01233 0.01230 1.74475 D5 -0.31119 -0.00011 0.00000 -0.00583 -0.00579 -0.31698 D6 -3.12077 0.00021 0.00000 0.01507 0.01518 -3.10559 D7 -2.32542 -0.00013 0.00000 -0.01277 -0.01272 -2.33814 D8 -1.96941 -0.00014 0.00000 -0.01196 -0.01195 -1.98136 D9 1.59400 0.00013 0.00000 0.01427 0.01435 1.60835 D10 -1.21559 0.00046 0.00000 0.03517 0.03532 -1.18027 D11 -0.42023 0.00012 0.00000 0.00733 0.00742 -0.41281 D12 -0.06422 0.00010 0.00000 0.00814 0.00819 -0.05603 D13 3.12206 -0.00016 0.00000 -0.01246 -0.01258 3.10948 D14 -0.57221 -0.00044 0.00000 -0.04706 -0.04709 -0.61930 D15 1.23501 -0.00032 0.00000 -0.03364 -0.03365 1.20135 D16 1.23072 -0.00044 0.00000 -0.04440 -0.04459 1.18613 D17 0.31212 0.00018 0.00000 0.00840 0.00835 0.32047 D18 2.90104 -0.00010 0.00000 -0.02620 -0.02616 2.87488 D19 -1.57493 0.00002 0.00000 -0.01277 -0.01272 -1.58765 D20 -1.57922 -0.00010 0.00000 -0.02354 -0.02366 -1.60288 D21 2.33358 0.00009 0.00000 0.01091 0.01081 2.34439 D22 -1.36069 -0.00020 0.00000 -0.02368 -0.02370 -1.38439 D23 0.44653 -0.00008 0.00000 -0.01026 -0.01027 0.43626 D24 0.44224 -0.00020 0.00000 -0.02103 -0.02120 0.42103 D25 1.97799 0.00014 0.00000 0.01134 0.01136 1.98935 D26 -1.71628 -0.00014 0.00000 -0.02325 -0.02315 -1.73943 D27 0.09093 -0.00002 0.00000 -0.00983 -0.00971 0.08122 D28 0.08665 -0.00014 0.00000 -0.02060 -0.02065 0.06600 D29 -2.47794 0.00016 0.00000 0.01150 0.01148 -2.46646 D30 -1.45223 0.00013 0.00000 0.01413 0.01410 -1.43814 D31 -1.98202 -0.00001 0.00000 -0.00287 -0.00281 -1.98483 D32 1.65446 0.00030 0.00000 0.01751 0.01744 1.67190 D33 2.68016 0.00027 0.00000 0.02015 0.02006 2.70022 D34 2.15037 0.00012 0.00000 0.00314 0.00316 2.15353 D35 2.53137 -0.00004 0.00000 0.00008 0.00003 2.53140 D36 -2.72611 -0.00007 0.00000 0.00271 0.00265 -2.72346 D37 3.02728 -0.00021 0.00000 -0.01429 -0.01426 3.01303 D38 0.90608 0.00008 0.00000 -0.00389 -0.00384 0.90225 D39 -1.91444 -0.00038 0.00000 -0.02248 -0.02243 -1.93687 D40 -1.21405 -0.00010 0.00000 -0.00793 -0.00795 -1.22201 D41 -3.13588 -0.00013 0.00000 -0.00575 -0.00582 3.14149 D42 2.43129 -0.00018 0.00000 -0.00982 -0.00978 2.42151 D43 3.13168 0.00010 0.00000 0.00473 0.00470 3.13638 D44 1.20986 0.00007 0.00000 0.00691 0.00683 1.21669 D45 -3.12531 -0.00006 0.00000 -0.01158 -0.01148 -3.13678 D46 -2.42492 0.00021 0.00000 0.00297 0.00300 -2.42191 D47 1.93644 0.00018 0.00000 0.00515 0.00514 1.94158 D48 1.72051 -0.00032 0.00000 -0.01582 -0.01584 1.70467 D49 2.42090 -0.00005 0.00000 -0.00127 -0.00136 2.41954 D50 0.49907 -0.00007 0.00000 0.00091 0.00078 0.49984 D51 -1.11241 -0.00020 0.00000 -0.00821 -0.00822 -1.12063 D52 3.09865 -0.00005 0.00000 -0.00660 -0.00659 3.09206 D53 -1.17862 -0.00018 0.00000 -0.00615 -0.00624 -1.18486 D54 -1.64306 -0.00006 0.00000 -0.00352 -0.00354 -1.64660 D55 -0.63218 -0.00016 0.00000 -0.00675 -0.00683 -0.63901 D56 -2.17182 0.00000 0.00000 0.00938 0.00941 -2.16241 D57 1.95438 0.00012 0.00000 0.02096 0.02101 1.97539 D58 -2.68911 -0.00011 0.00000 -0.01169 -0.01162 -2.70074 D59 1.43709 0.00001 0.00000 -0.00011 -0.00002 1.43707 D60 -1.66089 -0.00018 0.00000 -0.01217 -0.01219 -1.67308 D61 2.46532 -0.00006 0.00000 -0.00059 -0.00059 2.46473 D62 0.88895 0.00001 0.00000 0.00779 0.00770 0.89665 D63 -0.42636 -0.00002 0.00000 -0.00263 -0.00261 -0.42897 D64 -0.06776 0.00000 0.00000 -0.00462 -0.00464 -0.07240 D65 1.61615 -0.00013 0.00000 -0.02195 -0.02194 1.59421 D66 -1.20306 0.00010 0.00000 0.00970 0.00969 -1.19337 D67 -0.84286 -0.00005 0.00000 -0.00698 -0.00697 -0.84983 D68 -0.48427 -0.00003 0.00000 -0.00897 -0.00900 -0.49326 D69 1.19964 -0.00016 0.00000 -0.02630 -0.02630 1.17334 D70 -1.61957 0.00007 0.00000 0.00535 0.00533 -1.61423 D71 -0.40877 0.00000 0.00000 -0.00016 -0.00015 -0.40892 D72 -0.05017 0.00002 0.00000 -0.00214 -0.00217 -0.05234 D73 1.63374 -0.00011 0.00000 -0.01948 -0.01947 1.61426 D74 -1.18547 0.00012 0.00000 0.01218 0.01216 -1.17332 D75 1.36370 0.00030 0.00000 0.02509 0.02514 1.38884 D76 1.72229 0.00032 0.00000 0.02310 0.02312 1.74541 D77 -2.87698 0.00019 0.00000 0.00577 0.00582 -2.87117 D78 0.58699 0.00042 0.00000 0.03742 0.03745 0.62444 D79 -2.33995 -0.00005 0.00000 0.00257 0.00260 -2.33735 D80 -1.98135 -0.00003 0.00000 0.00058 0.00058 -1.98077 D81 -0.29744 -0.00016 0.00000 -0.01675 -0.01673 -0.31417 D82 -3.11665 0.00006 0.00000 0.01490 0.01491 -3.10175 D83 0.43075 0.00002 0.00000 -0.01223 -0.01224 0.41851 D84 2.34864 0.00007 0.00000 -0.00415 -0.00425 2.34439 D85 -1.34886 -0.00025 0.00000 -0.03565 -0.03572 -1.38457 D86 1.20024 -0.00010 0.00000 -0.01861 -0.01857 1.18167 D87 3.11813 -0.00005 0.00000 -0.01053 -0.01059 3.10754 D88 -0.57937 -0.00037 0.00000 -0.04203 -0.04205 -0.62142 D89 -1.61931 0.00014 0.00000 0.01312 0.01314 -1.60616 D90 0.29858 0.00019 0.00000 0.02120 0.02113 0.31971 D91 2.88427 -0.00013 0.00000 -0.01031 -0.01033 2.87393 D92 -0.86207 -0.00014 0.00000 0.00358 0.00354 -0.85852 D93 -0.53607 -0.00024 0.00000 -0.01599 -0.01635 -0.55242 D94 1.36685 0.00006 0.00000 0.02010 0.02003 1.38688 D95 -2.30180 -0.00025 0.00000 -0.01059 -0.01059 -2.31239 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.055008 0.001800 NO RMS Displacement 0.008129 0.001200 NO Predicted change in Energy=-2.365453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667104 1.779603 2.132687 2 1 0 -1.640403 0.872057 2.706362 3 1 0 -2.612056 2.292242 2.173960 4 6 0 -0.502033 2.523879 1.999217 5 1 0 -0.580762 3.537644 1.647924 6 6 0 0.728928 1.887497 1.900192 7 1 0 1.615743 2.482353 1.767411 8 1 0 0.892227 0.985542 2.460126 9 6 0 -1.805990 0.896078 0.318553 10 1 0 -1.974306 1.798152 -0.240930 11 1 0 -2.690480 0.299531 0.456614 12 6 0 -0.573199 0.263887 0.215121 13 1 0 -0.490053 -0.750840 0.562479 14 6 0 0.591365 1.010714 0.083840 15 1 0 1.537256 0.500521 0.037270 16 1 0 0.561441 1.920832 -0.486965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073991 0.000000 3 H 1.075842 1.801246 0.000000 4 C 1.388938 2.127077 2.129880 0.000000 5 H 2.122696 3.057528 2.440060 1.075790 0.000000 6 C 2.409702 2.700881 3.376528 1.389264 2.121770 7 H 3.377035 3.751955 4.251554 2.130830 2.439785 8 H 2.699615 2.547101 3.750914 2.126706 3.056565 9 C 2.022619 2.393663 2.457956 2.678558 3.200981 10 H 2.393486 3.107357 2.546084 2.777144 2.921569 11 H 2.459092 2.547904 2.631791 3.480898 4.044194 12 C 2.677887 2.777602 3.479685 2.880213 3.573578 13 H 3.202209 2.924608 4.044764 3.576052 4.424648 14 C 3.144781 3.446395 4.033959 2.674670 3.194623 15 H 4.036675 4.166486 4.999250 3.478781 4.037861 16 H 3.442228 4.018132 4.158071 2.770514 2.911436 6 7 8 9 10 6 C 0.000000 7 H 1.076069 0.000000 8 H 1.074112 1.801047 0.000000 9 C 3.148063 4.040262 3.445971 0.000000 10 H 3.449617 4.170134 4.021574 1.074751 0.000000 11 H 4.037066 5.002645 4.161786 1.075756 1.801482 12 C 2.677892 3.481761 2.776384 1.389294 2.127217 13 H 3.199409 4.042249 2.920067 2.122152 3.057096 14 C 2.021585 2.459570 2.395389 2.411544 2.703369 15 H 2.459182 2.631958 2.553731 3.378296 3.753973 16 H 2.393258 2.551288 3.109588 2.702538 2.550607 11 12 13 14 15 11 H 0.000000 12 C 2.131306 0.000000 13 H 2.440566 1.075752 0.000000 14 C 3.378646 1.389675 2.121706 0.000000 15 H 4.253234 2.131114 2.439618 1.075720 0.000000 16 H 3.754191 2.127393 3.056928 1.074723 1.801200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959022 1.219734 0.256211 2 1 0 0.804835 1.288079 1.316876 3 1 0 1.266996 2.144735 -0.198721 4 6 0 1.411857 0.021359 -0.280434 5 1 0 1.800405 0.025204 -1.283598 6 6 0 0.996827 -1.189669 0.259209 7 1 0 1.336321 -2.106247 -0.190851 8 1 0 0.844063 -1.258718 1.320158 9 6 0 -0.997690 1.191022 -0.255099 10 1 0 -0.844808 1.265099 -1.316339 11 1 0 -1.334147 2.105926 0.199872 12 6 0 -1.413222 -0.022454 0.278705 13 1 0 -1.805112 -0.031082 1.280499 14 6 0 -0.957102 -1.220178 -0.258515 15 1 0 -1.267439 -2.146776 0.191242 16 1 0 -0.799262 -1.285099 -1.319600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938686 4.0293110 2.4722248 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 231.7485393346 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) = -231.619314121 A.U. after 12 cycles Convg = 0.6062D-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 -0.000404685 0.000597720 -0.000187553 2 1 0.000072884 -0.000093299 0.000095034 3 1 -0.000139139 0.000011822 -0.000039247 4 6 0.000054914 -0.000619248 0.000430355 5 1 -0.000130153 -0.000021398 0.000103468 6 6 0.000316311 0.000197946 -0.000466272 7 1 -0.000075043 -0.000019929 -0.000225360 8 1 0.000006175 -0.000112742 -0.000000163 9 6 0.000309193 0.000340959 -0.000267280 10 1 0.000042926 -0.000308103 0.000234959 11 1 -0.000027215 -0.000202695 0.000058024 12 6 -0.000033584 0.000409680 0.000004732 13 1 -0.000065646 -0.000044484 0.000005040 14 6 -0.000098555 0.000368257 -0.000025843 15 1 0.000133027 -0.000177109 0.000145107 16 1 0.000038591 -0.000327378 0.000134999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619248 RMS 0.000233857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000268126 RMS 0.000057870 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02885 0.00360 0.00605 0.00782 0.00879 Eigenvalues --- 0.00932 0.01017 0.01135 0.01158 0.01245 Eigenvalues --- 0.01313 0.01390 0.01444 0.01510 0.01687 Eigenvalues --- 0.01793 0.01935 0.02111 0.02361 0.02841 Eigenvalues --- 0.03899 0.04860 0.05146 0.06106 0.06538 Eigenvalues --- 0.07015 0.07939 0.09575 0.19601 0.23188 Eigenvalues --- 0.25283 0.27242 0.29520 0.29908 0.30779 Eigenvalues --- 0.32666 0.32910 0.33300 0.34388 0.37675 Eigenvalues --- 0.40453 0.40487 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.32148 0.29237 -0.23849 0.23238 -0.17112 D13 D82 R21 R23 R5 1 -0.15064 -0.14665 0.13649 0.12620 -0.12499 RFO step: Lambda0=3.905142454D-07 Lambda=-1.44793735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190756 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 0.00009 0.00000 0.00041 0.00041 2.02995 R2 2.03305 0.00004 0.00000 0.00025 0.00025 2.03329 R3 2.62471 0.00005 0.00000 0.00052 0.00052 2.62523 R4 3.82220 0.00003 0.00000 -0.00278 -0.00277 3.81942 R5 4.52303 -0.00010 0.00000 -0.00083 -0.00083 4.52220 R6 4.64701 0.00004 0.00000 -0.00239 -0.00239 4.64462 R7 4.52337 0.00008 0.00000 -0.00168 -0.00168 4.52169 R8 4.64486 0.00008 0.00000 -0.00117 -0.00117 4.64370 R9 2.03295 -0.00004 0.00000 0.00009 0.00009 2.03304 R10 2.62533 0.00016 0.00000 0.00000 0.00001 2.62533 R11 5.06174 -0.00006 0.00000 -0.00188 -0.00188 5.05986 R12 5.24804 -0.00006 0.00000 0.00137 0.00137 5.24941 R13 5.44281 -0.00009 0.00000 -0.00151 -0.00152 5.44130 R14 5.23551 0.00006 0.00000 0.01123 0.01122 5.24673 R15 2.03348 -0.00001 0.00000 -0.00015 -0.00015 2.03333 R16 2.02978 0.00007 0.00000 0.00020 0.00020 2.02998 R17 5.06048 -0.00006 0.00000 -0.00230 -0.00231 5.05817 R18 3.82024 -0.00006 0.00000 -0.00241 -0.00241 3.81783 R19 4.64718 -0.00001 0.00000 -0.00406 -0.00406 4.64312 R20 4.52260 -0.00012 0.00000 0.00021 0.00022 4.52282 R21 4.64791 -0.00009 0.00000 -0.00513 -0.00513 4.64279 R22 5.24661 -0.00001 0.00000 -0.00011 -0.00011 5.24650 R23 4.52663 0.00000 0.00000 -0.00525 -0.00525 4.52137 R24 2.03098 -0.00027 0.00000 -0.00087 -0.00087 2.03012 R25 2.03288 0.00012 0.00000 0.00042 0.00042 2.03330 R26 2.62538 -0.00012 0.00000 0.00001 0.00001 2.62540 R27 2.03288 0.00004 0.00000 0.00021 0.00021 2.03309 R28 2.62610 -0.00003 0.00000 -0.00044 -0.00043 2.62567 R29 2.03282 0.00017 0.00000 0.00037 0.00037 2.03319 R30 2.03093 -0.00023 0.00000 -0.00059 -0.00059 2.03035 A1 1.98668 0.00004 0.00000 -0.00020 -0.00020 1.98648 A2 2.07520 -0.00013 0.00000 -0.00074 -0.00074 2.07446 A3 2.14059 -0.00005 0.00000 0.00009 0.00009 2.14068 A4 1.43621 0.00001 0.00000 -0.00041 -0.00041 1.43579 A5 2.07729 0.00012 0.00000 0.00029 0.00029 2.07759 A6 1.49233 0.00005 0.00000 0.00041 0.00041 1.49275 A7 1.51819 -0.00001 0.00000 0.00105 0.00105 1.51923 A8 2.22196 -0.00004 0.00000 0.00039 0.00039 2.22235 A9 0.76024 -0.00002 0.00000 0.00026 0.00026 0.76050 A10 2.06571 -0.00009 0.00000 -0.00248 -0.00248 2.06323 A11 2.09975 0.00010 0.00000 0.00264 0.00263 2.10238 A12 1.17919 0.00006 0.00000 -0.00014 -0.00013 1.17906 A13 1.86667 0.00001 0.00000 -0.00080 -0.00080 1.86588 A14 2.06375 -0.00003 0.00000 -0.00064 -0.00063 2.06312 A15 1.90939 -0.00003 0.00000 0.00020 0.00020 1.90958 A16 1.51482 0.00002 0.00000 0.00045 0.00045 1.51527 A17 2.13571 -0.00003 0.00000 0.00165 0.00165 2.13736 A18 1.51094 0.00004 0.00000 0.00349 0.00349 1.51443 A19 1.67925 -0.00001 0.00000 -0.00021 -0.00021 1.67904 A20 1.86767 -0.00006 0.00000 -0.00146 -0.00146 1.86621 A21 1.03739 -0.00003 0.00000 -0.00036 -0.00036 1.03703 A22 0.77015 -0.00006 0.00000 0.00009 0.00009 0.77024 A23 0.95545 -0.00001 0.00000 0.00026 0.00027 0.95572 A24 0.77106 -0.00005 0.00000 -0.00080 -0.00080 0.77026 A25 2.07806 0.00004 0.00000 -0.00035 -0.00035 2.07771 A26 2.07396 -0.00007 0.00000 0.00055 0.00055 2.07452 A27 1.77463 -0.00001 0.00000 0.00271 0.00270 1.77733 A28 2.21880 0.00003 0.00000 0.00322 0.00321 2.22200 A29 1.98584 0.00004 0.00000 0.00023 0.00023 1.98607 A30 2.28929 -0.00002 0.00000 -0.00168 -0.00169 2.28760 A31 1.51819 -0.00002 0.00000 0.00050 0.00050 1.51869 A32 1.49763 -0.00001 0.00000 -0.00361 -0.00360 1.49402 A33 1.44177 -0.00002 0.00000 -0.00477 -0.00477 1.43700 A34 2.14398 -0.00004 0.00000 -0.00256 -0.00257 2.14141 A35 0.85157 0.00003 0.00000 0.00029 0.00029 0.85186 A36 0.85895 -0.00004 0.00000 0.00006 0.00007 0.85902 A37 0.76013 0.00000 0.00000 0.00054 0.00054 0.76067 A38 1.77687 0.00006 0.00000 0.00039 0.00039 1.77726 A39 0.76031 0.00002 0.00000 0.00032 0.00032 0.76063 A40 0.85860 -0.00001 0.00000 0.00033 0.00033 0.85894 A41 2.13952 0.00002 0.00000 0.00144 0.00144 2.14095 A42 1.49401 -0.00002 0.00000 -0.00078 -0.00078 1.49323 A43 1.57911 0.00002 0.00000 0.00008 0.00008 1.57920 A44 0.85106 0.00005 0.00000 0.00053 0.00053 0.85159 A45 1.43522 0.00001 0.00000 0.00074 0.00074 1.43596 A46 1.51925 -0.00004 0.00000 0.00043 0.00043 1.51968 A47 2.22141 0.00006 0.00000 0.00051 0.00051 2.22191 A48 2.28728 -0.00001 0.00000 0.00020 0.00020 2.28747 A49 1.98612 0.00000 0.00000 0.00022 0.00022 1.98634 A50 2.07390 -0.00001 0.00000 0.00082 0.00082 2.07472 A51 2.07922 -0.00001 0.00000 -0.00185 -0.00185 2.07737 A52 0.77005 0.00003 0.00000 0.00030 0.00030 0.77035 A53 2.13913 -0.00002 0.00000 -0.00214 -0.00214 2.13699 A54 1.17681 0.00005 0.00000 0.00175 0.00174 1.17855 A55 1.67975 0.00005 0.00000 -0.00004 -0.00004 1.67971 A56 1.90831 -0.00001 0.00000 0.00043 0.00043 1.90874 A57 1.86490 0.00005 0.00000 0.00147 0.00147 1.86637 A58 1.51405 -0.00002 0.00000 0.00021 0.00022 1.51427 A59 2.06437 -0.00004 0.00000 -0.00176 -0.00176 2.06261 A60 2.10145 0.00005 0.00000 0.00121 0.00120 2.10265 A61 2.06310 0.00000 0.00000 0.00022 0.00022 2.06332 A62 0.75967 0.00003 0.00000 0.00097 0.00097 0.76064 A63 2.22170 0.00002 0.00000 0.00060 0.00059 2.22229 A64 1.51796 -0.00002 0.00000 0.00092 0.00092 1.51888 A65 1.43887 0.00001 0.00000 -0.00097 -0.00097 1.43790 A66 1.49825 -0.00005 0.00000 -0.00433 -0.00433 1.49392 A67 2.14038 0.00005 0.00000 0.00188 0.00187 2.14225 A68 2.07839 0.00000 0.00000 -0.00096 -0.00096 2.07744 A69 2.07367 -0.00002 0.00000 0.00001 0.00001 2.07367 A70 1.98573 0.00002 0.00000 0.00082 0.00082 1.98655 A71 1.28534 0.00000 0.00000 -0.00352 -0.00353 1.28181 D1 -2.87405 -0.00002 0.00000 0.00250 0.00250 -2.87155 D2 0.62052 0.00003 0.00000 0.00413 0.00414 0.62466 D3 1.38797 -0.00003 0.00000 0.00017 0.00016 1.38814 D4 1.74475 -0.00004 0.00000 -0.00031 -0.00031 1.74444 D5 -0.31698 0.00004 0.00000 0.00125 0.00125 -0.31573 D6 -3.10559 0.00009 0.00000 0.00288 0.00288 -3.10271 D7 -2.33814 0.00003 0.00000 -0.00109 -0.00109 -2.33923 D8 -1.98136 0.00002 0.00000 -0.00157 -0.00157 -1.98293 D9 1.60835 0.00011 0.00000 0.00349 0.00349 1.61184 D10 -1.18027 0.00016 0.00000 0.00512 0.00513 -1.17514 D11 -0.41281 0.00011 0.00000 0.00115 0.00115 -0.41166 D12 -0.05603 0.00009 0.00000 0.00068 0.00067 -0.05536 D13 3.10948 -0.00007 0.00000 -0.00590 -0.00591 3.10357 D14 -0.61930 -0.00003 0.00000 -0.00505 -0.00506 -0.62436 D15 1.20135 -0.00006 0.00000 -0.00543 -0.00543 1.19592 D16 1.18613 -0.00011 0.00000 -0.00911 -0.00912 1.17700 D17 0.32047 -0.00001 0.00000 -0.00391 -0.00391 0.31657 D18 2.87488 0.00003 0.00000 -0.00305 -0.00305 2.87183 D19 -1.58765 0.00001 0.00000 -0.00343 -0.00343 -1.59108 D20 -1.60288 -0.00005 0.00000 -0.00711 -0.00712 -1.61000 D21 2.34439 -0.00006 0.00000 -0.00405 -0.00405 2.34034 D22 -1.38439 -0.00002 0.00000 -0.00320 -0.00320 -1.38759 D23 0.43626 -0.00005 0.00000 -0.00357 -0.00357 0.43269 D24 0.42103 -0.00010 0.00000 -0.00726 -0.00727 0.41377 D25 1.98935 -0.00003 0.00000 -0.00443 -0.00443 1.98492 D26 -1.73943 0.00001 0.00000 -0.00358 -0.00357 -1.74300 D27 0.08122 -0.00001 0.00000 -0.00396 -0.00395 0.07727 D28 0.06600 -0.00006 0.00000 -0.00764 -0.00764 0.05835 D29 -2.46646 0.00003 0.00000 0.00315 0.00315 -2.46330 D30 -1.43814 0.00004 0.00000 0.00319 0.00319 -1.43495 D31 -1.98483 -0.00002 0.00000 0.00070 0.00071 -1.98412 D32 1.67190 0.00007 0.00000 0.00390 0.00389 1.67579 D33 2.70022 0.00008 0.00000 0.00393 0.00392 2.70414 D34 2.15353 0.00003 0.00000 0.00145 0.00144 2.15497 D35 2.53140 -0.00002 0.00000 -0.00098 -0.00098 2.53042 D36 -2.72346 -0.00002 0.00000 -0.00095 -0.00095 -2.72441 D37 3.01303 -0.00007 0.00000 -0.00343 -0.00343 3.00960 D38 0.90225 0.00010 0.00000 0.00059 0.00059 0.90284 D39 -1.93687 -0.00008 0.00000 -0.00484 -0.00483 -1.94171 D40 -1.22201 -0.00001 0.00000 0.00129 0.00129 -1.22072 D41 3.14149 -0.00004 0.00000 -0.00035 -0.00035 3.14114 D42 2.42151 0.00000 0.00000 -0.00145 -0.00145 2.42007 D43 3.13638 0.00006 0.00000 0.00468 0.00468 3.14106 D44 1.21669 0.00004 0.00000 0.00304 0.00304 1.21973 D45 -3.13678 0.00000 0.00000 -0.00386 -0.00386 -3.14064 D46 -2.42191 0.00007 0.00000 0.00227 0.00227 -2.41965 D47 1.94158 0.00004 0.00000 0.00063 0.00063 1.94221 D48 1.70467 -0.00007 0.00000 -0.00496 -0.00495 1.69972 D49 2.41954 -0.00001 0.00000 0.00117 0.00117 2.42071 D50 0.49984 -0.00003 0.00000 -0.00046 -0.00047 0.49938 D51 -1.12063 -0.00006 0.00000 -0.00050 -0.00050 -1.12113 D52 3.09206 0.00002 0.00000 0.00109 0.00108 3.09315 D53 -1.18486 -0.00003 0.00000 -0.00092 -0.00093 -1.18579 D54 -1.64660 0.00002 0.00000 -0.00084 -0.00084 -1.64743 D55 -0.63901 -0.00004 0.00000 -0.00077 -0.00077 -0.63978 D56 -2.16241 0.00004 0.00000 0.00495 0.00494 -2.15747 D57 1.97539 0.00006 0.00000 0.00678 0.00677 1.98216 D58 -2.70074 -0.00006 0.00000 -0.00300 -0.00300 -2.70373 D59 1.43707 -0.00004 0.00000 -0.00117 -0.00117 1.43590 D60 -1.67308 -0.00005 0.00000 -0.00241 -0.00241 -1.67549 D61 2.46473 -0.00003 0.00000 -0.00058 -0.00058 2.46415 D62 0.89665 -0.00001 0.00000 0.00466 0.00466 0.90131 D63 -0.42897 -0.00001 0.00000 -0.00219 -0.00219 -0.43116 D64 -0.07240 0.00001 0.00000 -0.00283 -0.00284 -0.07523 D65 1.59421 -0.00001 0.00000 -0.00237 -0.00237 1.59184 D66 -1.19337 -0.00002 0.00000 -0.00136 -0.00136 -1.19473 D67 -0.84983 -0.00001 0.00000 -0.00235 -0.00235 -0.85218 D68 -0.49326 0.00001 0.00000 -0.00300 -0.00300 -0.49626 D69 1.17334 0.00000 0.00000 -0.00253 -0.00253 1.17081 D70 -1.61423 -0.00002 0.00000 -0.00152 -0.00152 -1.61576 D71 -0.40892 -0.00003 0.00000 -0.00236 -0.00236 -0.41128 D72 -0.05234 0.00000 0.00000 -0.00301 -0.00301 -0.05536 D73 1.61426 -0.00002 0.00000 -0.00254 -0.00254 1.61172 D74 -1.17332 -0.00004 0.00000 -0.00154 -0.00154 -1.17485 D75 1.38884 0.00003 0.00000 -0.00017 -0.00016 1.38867 D76 1.74541 0.00005 0.00000 -0.00081 -0.00082 1.74460 D77 -2.87117 0.00004 0.00000 -0.00035 -0.00035 -2.87151 D78 0.62444 0.00002 0.00000 0.00066 0.00066 0.62510 D79 -2.33735 -0.00001 0.00000 -0.00158 -0.00158 -2.33892 D80 -1.98077 0.00002 0.00000 -0.00223 -0.00223 -1.98300 D81 -0.31417 0.00000 0.00000 -0.00176 -0.00176 -0.31593 D82 -3.10175 -0.00002 0.00000 -0.00075 -0.00075 -3.10250 D83 0.41851 -0.00002 0.00000 -0.00502 -0.00503 0.41349 D84 2.34439 -0.00004 0.00000 -0.00408 -0.00408 2.34031 D85 -1.38457 -0.00003 0.00000 -0.00405 -0.00405 -1.38863 D86 1.18167 0.00000 0.00000 -0.00460 -0.00460 1.17706 D87 3.10754 -0.00002 0.00000 -0.00365 -0.00366 3.10389 D88 -0.62142 -0.00002 0.00000 -0.00363 -0.00363 -0.62505 D89 -1.60616 -0.00001 0.00000 -0.00320 -0.00320 -1.60937 D90 0.31971 -0.00003 0.00000 -0.00226 -0.00226 0.31745 D91 2.87393 -0.00003 0.00000 -0.00223 -0.00223 2.87170 D92 -0.85852 -0.00004 0.00000 0.00041 0.00043 -0.85810 D93 -0.55242 -0.00005 0.00000 -0.00403 -0.00403 -0.55645 D94 1.38688 -0.00002 0.00000 0.00054 0.00054 1.38741 D95 -2.31239 -0.00003 0.00000 0.00000 0.00000 -2.31238 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009986 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-7.057307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668496 1.778711 2.132557 2 1 0 -1.642437 0.870483 2.705584 3 1 0 -2.613334 2.291800 2.174243 4 6 0 -0.502505 2.522485 2.001480 5 1 0 -0.582930 3.537196 1.653175 6 6 0 0.729355 1.888492 1.898345 7 1 0 1.614233 2.485310 1.762126 8 1 0 0.896736 0.986568 2.457330 9 6 0 -1.805669 0.898041 0.318540 10 1 0 -1.974340 1.799608 -0.240773 11 1 0 -2.689663 0.300146 0.455659 12 6 0 -0.573198 0.265183 0.215257 13 1 0 -0.492257 -0.749401 0.563894 14 6 0 0.592505 1.009854 0.084256 15 1 0 1.537464 0.497202 0.041389 16 1 0 0.565111 1.918016 -0.489202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074205 0.000000 3 H 1.075973 1.801418 0.000000 4 C 1.389214 2.127044 2.130414 0.000000 5 H 2.121445 3.056383 2.438250 1.075836 0.000000 6 C 2.411762 2.704325 3.378217 1.389266 2.121421 7 H 3.378285 3.755486 4.252012 2.130551 2.438413 8 H 2.704326 2.553919 3.755577 2.127137 3.056432 9 C 2.021152 2.392777 2.457340 2.677563 3.200231 10 H 2.393047 3.107161 2.546148 2.777868 2.922717 11 H 2.457829 2.546395 2.631737 3.480232 4.043619 12 C 2.677028 2.776938 3.479505 2.879410 3.574041 13 H 3.199311 2.921263 4.042412 3.573793 4.423762 14 C 3.146236 3.447571 4.035942 2.676349 3.198533 15 H 4.036513 4.165219 4.999878 3.479254 4.041719 16 H 3.447032 4.022095 4.163673 2.776452 2.920535 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074219 1.801204 0.000000 9 C 3.146922 4.037213 3.447499 0.000000 10 H 3.448723 4.166491 4.022918 1.074293 0.000000 11 H 4.036566 5.000531 4.164146 1.075976 1.801413 12 C 2.676669 3.479457 2.776327 1.389302 2.127351 13 H 3.198683 4.041833 2.920272 2.121159 3.056388 14 C 2.020309 2.456857 2.392609 2.412183 2.705189 15 H 2.457034 2.630476 2.546917 3.378465 3.756148 16 H 2.393372 2.547736 3.107993 2.704329 2.554320 11 12 13 14 15 11 H 0.000000 12 C 2.130361 0.000000 13 H 2.437593 1.075863 0.000000 14 C 3.378498 1.389446 2.121730 0.000000 15 H 4.251947 2.130484 2.438606 1.075918 0.000000 16 H 3.755505 2.126938 3.056493 1.074413 1.801585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972991 1.209362 0.256462 2 1 0 0.818889 1.280231 1.317191 3 1 0 1.292751 2.130424 -0.198635 4 6 0 1.412601 0.004873 -0.278203 5 1 0 1.803774 0.005878 -1.280404 6 6 0 0.981406 -1.202385 0.257203 7 1 0 1.308178 -2.121559 -0.196774 8 1 0 0.827510 -1.273674 1.317949 9 6 0 -0.981999 1.202688 -0.256395 10 1 0 -0.828646 1.275242 -1.317207 11 1 0 -1.308746 2.121120 0.199065 12 6 0 -1.412538 -0.005241 0.278115 13 1 0 -1.803353 -0.006732 1.280483 14 6 0 -0.972303 -1.209475 -0.257211 15 1 0 -1.292670 -2.130796 0.196806 16 1 0 -0.818634 -1.279059 -1.318298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912913 4.0328001 2.4718094 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 231.7561684109 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) = -231.619321975 A.U. after 11 cycles Convg = 0.6116D-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 -0.000016858 0.000111274 0.000047665 2 1 -0.000014352 -0.000036079 -0.000011888 3 1 0.000008128 0.000033524 -0.000001429 4 6 -0.000153934 -0.000066456 0.000001677 5 1 -0.000002179 0.000001762 0.000015663 6 6 0.000155223 -0.000050465 -0.000185230 7 1 -0.000035934 0.000056850 -0.000010209 8 1 -0.000009500 -0.000031017 0.000005219 9 6 0.000121995 -0.000058971 -0.000103241 10 1 0.000022441 -0.000005101 0.000055769 11 1 0.000009376 -0.000021470 0.000034169 12 6 -0.000130368 0.000095668 0.000070671 13 1 0.000047189 0.000004241 -0.000035681 14 6 -0.000110380 0.000064844 -0.000016951 15 1 0.000035337 -0.000041623 0.000018131 16 1 0.000073815 -0.000056980 0.000115666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185230 RMS 0.000068298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078000 RMS 0.000015825 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02868 0.00310 0.00619 0.00743 0.00857 Eigenvalues --- 0.00932 0.01074 0.01136 0.01167 0.01226 Eigenvalues --- 0.01312 0.01386 0.01444 0.01511 0.01683 Eigenvalues --- 0.01776 0.01938 0.02114 0.02342 0.02827 Eigenvalues --- 0.03892 0.04856 0.05145 0.06106 0.06533 Eigenvalues --- 0.07014 0.07936 0.09571 0.19578 0.23164 Eigenvalues --- 0.25267 0.27232 0.29510 0.29906 0.30775 Eigenvalues --- 0.32664 0.32904 0.33288 0.34383 0.37667 Eigenvalues --- 0.40453 0.40486 Eigenvectors required to have negative eigenvalues: R4 R18 R19 R8 R6 1 -0.31704 0.29811 0.24075 -0.23631 -0.16604 D82 R21 D13 R23 R5 1 -0.14678 0.14333 -0.14260 0.13552 -0.12572 RFO step: Lambda0=2.517796448D-07 Lambda=-1.58351202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081534 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R2 2.03329 -0.00001 0.00000 -0.00003 -0.00003 2.03327 R3 2.62523 -0.00003 0.00000 0.00008 0.00008 2.62531 R4 3.81942 0.00002 0.00000 -0.00165 -0.00165 3.81777 R5 4.52220 -0.00001 0.00000 -0.00072 -0.00072 4.52148 R6 4.64462 0.00001 0.00000 -0.00178 -0.00178 4.64284 R7 4.52169 0.00001 0.00000 -0.00163 -0.00163 4.52006 R8 4.64370 0.00003 0.00000 -0.00040 -0.00040 4.64330 R9 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 R10 2.62533 0.00008 0.00000 0.00055 0.00055 2.62588 R11 5.05986 -0.00003 0.00000 -0.00146 -0.00146 5.05840 R12 5.24941 -0.00004 0.00000 -0.00118 -0.00118 5.24823 R13 5.44130 -0.00001 0.00000 -0.00061 -0.00062 5.44068 R14 5.24673 0.00000 0.00000 0.00143 0.00143 5.24816 R15 2.03333 0.00000 0.00000 0.00015 0.00016 2.03348 R16 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R17 5.05817 -0.00001 0.00000 0.00002 0.00002 5.05819 R18 3.81783 -0.00003 0.00000 0.00008 0.00008 3.81791 R19 4.64312 -0.00001 0.00000 0.00048 0.00048 4.64361 R20 4.52282 -0.00006 0.00000 -0.00351 -0.00351 4.51931 R21 4.64279 0.00000 0.00000 0.00145 0.00145 4.64424 R22 5.24650 0.00000 0.00000 0.00104 0.00104 5.24754 R23 4.52137 0.00000 0.00000 -0.00107 -0.00107 4.52031 R24 2.03012 -0.00002 0.00000 0.00001 0.00001 2.03013 R25 2.03330 0.00001 0.00000 0.00001 0.00001 2.03331 R26 2.62540 -0.00008 0.00000 -0.00002 -0.00002 2.62538 R27 2.03309 -0.00001 0.00000 -0.00001 -0.00001 2.03308 R28 2.62567 -0.00001 0.00000 -0.00019 -0.00019 2.62548 R29 2.03319 0.00005 0.00000 0.00007 0.00007 2.03326 R30 2.03035 -0.00006 0.00000 -0.00050 -0.00050 2.02985 A1 1.98648 0.00001 0.00000 0.00000 0.00000 1.98648 A2 2.07446 0.00001 0.00000 0.00048 0.00048 2.07494 A3 2.14068 -0.00002 0.00000 -0.00005 -0.00005 2.14062 A4 1.43579 -0.00002 0.00000 -0.00029 -0.00029 1.43550 A5 2.07759 -0.00001 0.00000 -0.00074 -0.00074 2.07685 A6 1.49275 0.00001 0.00000 0.00056 0.00056 1.49331 A7 1.51923 0.00002 0.00000 0.00063 0.00063 1.51987 A8 2.22235 -0.00001 0.00000 0.00016 0.00016 2.22250 A9 0.76050 0.00000 0.00000 0.00027 0.00027 0.76077 A10 2.06323 0.00000 0.00000 -0.00035 -0.00035 2.06289 A11 2.10238 0.00001 0.00000 0.00069 0.00069 2.10307 A12 1.17906 0.00001 0.00000 -0.00023 -0.00023 1.17883 A13 1.86588 0.00001 0.00000 0.00057 0.00057 1.86645 A14 2.06312 -0.00001 0.00000 -0.00027 -0.00027 2.06285 A15 1.90958 0.00000 0.00000 0.00030 0.00030 1.90989 A16 1.51527 0.00000 0.00000 0.00023 0.00023 1.51550 A17 2.13736 0.00000 0.00000 0.00084 0.00084 2.13820 A18 1.51443 0.00001 0.00000 0.00144 0.00144 1.51587 A19 1.67904 -0.00002 0.00000 0.00027 0.00027 1.67930 A20 1.86621 -0.00002 0.00000 -0.00020 -0.00020 1.86601 A21 1.03703 -0.00001 0.00000 0.00079 0.00079 1.03782 A22 0.77024 -0.00001 0.00000 0.00012 0.00012 0.77035 A23 0.95572 0.00000 0.00000 0.00097 0.00097 0.95669 A24 0.77026 -0.00001 0.00000 0.00028 0.00028 0.77054 A25 2.07771 -0.00001 0.00000 -0.00075 -0.00075 2.07696 A26 2.07452 -0.00002 0.00000 0.00015 0.00015 2.07467 A27 1.77733 -0.00001 0.00000 0.00061 0.00061 1.77794 A28 2.22200 0.00000 0.00000 0.00051 0.00050 2.22251 A29 1.98607 0.00003 0.00000 0.00020 0.00020 1.98627 A30 2.28760 0.00001 0.00000 0.00067 0.00067 2.28827 A31 1.51869 0.00002 0.00000 0.00189 0.00189 1.52059 A32 1.49402 0.00000 0.00000 -0.00094 -0.00094 1.49309 A33 1.43700 0.00000 0.00000 -0.00167 -0.00167 1.43533 A34 2.14141 0.00000 0.00000 -0.00058 -0.00058 2.14083 A35 0.85186 0.00001 0.00000 -0.00022 -0.00022 0.85163 A36 0.85902 0.00000 0.00000 0.00061 0.00061 0.85963 A37 0.76067 0.00000 0.00000 0.00006 0.00006 0.76073 A38 1.77726 0.00002 0.00000 0.00016 0.00016 1.77742 A39 0.76063 0.00000 0.00000 0.00018 0.00018 0.76080 A40 0.85894 0.00000 0.00000 0.00045 0.00045 0.85939 A41 2.14095 -0.00001 0.00000 0.00064 0.00064 2.14159 A42 1.49323 -0.00002 0.00000 -0.00036 -0.00036 1.49288 A43 1.57920 0.00002 0.00000 0.00000 0.00000 1.57919 A44 0.85159 -0.00001 0.00000 0.00001 0.00001 0.85161 A45 1.43596 -0.00001 0.00000 0.00039 0.00039 1.43635 A46 1.51968 0.00000 0.00000 -0.00004 -0.00004 1.51964 A47 2.22191 0.00001 0.00000 0.00014 0.00014 2.22205 A48 2.28747 -0.00001 0.00000 0.00002 0.00002 2.28749 A49 1.98634 0.00000 0.00000 0.00016 0.00016 1.98650 A50 2.07472 0.00001 0.00000 -0.00006 -0.00006 2.07465 A51 2.07737 0.00000 0.00000 -0.00032 -0.00032 2.07705 A52 0.77035 0.00001 0.00000 0.00013 0.00013 0.77048 A53 2.13699 0.00000 0.00000 0.00030 0.00030 2.13729 A54 1.17855 0.00001 0.00000 0.00084 0.00084 1.17939 A55 1.67971 0.00001 0.00000 -0.00020 -0.00020 1.67951 A56 1.90874 -0.00001 0.00000 0.00071 0.00071 1.90945 A57 1.86637 0.00001 0.00000 0.00029 0.00028 1.86666 A58 1.51427 -0.00001 0.00000 0.00074 0.00074 1.51501 A59 2.06261 0.00001 0.00000 0.00026 0.00026 2.06287 A60 2.10265 0.00001 0.00000 0.00055 0.00055 2.10321 A61 2.06332 -0.00001 0.00000 -0.00063 -0.00063 2.06269 A62 0.76064 0.00001 0.00000 0.00004 0.00004 0.76069 A63 2.22229 0.00001 0.00000 -0.00019 -0.00019 2.22210 A64 1.51888 0.00000 0.00000 0.00144 0.00144 1.52033 A65 1.43790 -0.00001 0.00000 -0.00313 -0.00313 1.43477 A66 1.49392 -0.00001 0.00000 -0.00096 -0.00096 1.49296 A67 2.14225 0.00000 0.00000 -0.00203 -0.00203 2.14021 A68 2.07744 0.00000 0.00000 -0.00060 -0.00060 2.07684 A69 2.07367 0.00001 0.00000 0.00187 0.00187 2.07554 A70 1.98655 -0.00001 0.00000 -0.00034 -0.00034 1.98621 A71 1.28181 0.00001 0.00000 0.00018 0.00018 1.28199 D1 -2.87155 -0.00001 0.00000 0.00069 0.00068 -2.87086 D2 0.62466 0.00000 0.00000 0.00054 0.00054 0.62520 D3 1.38814 -0.00001 0.00000 -0.00026 -0.00026 1.38788 D4 1.74444 -0.00002 0.00000 -0.00123 -0.00123 1.74321 D5 -0.31573 0.00001 0.00000 0.00020 0.00020 -0.31553 D6 -3.10271 0.00002 0.00000 0.00006 0.00006 -3.10265 D7 -2.33923 0.00001 0.00000 -0.00075 -0.00075 -2.33997 D8 -1.98293 0.00000 0.00000 -0.00171 -0.00171 -1.98464 D9 1.61184 0.00002 0.00000 0.00055 0.00055 1.61239 D10 -1.17514 0.00002 0.00000 0.00041 0.00041 -1.17473 D11 -0.41166 0.00002 0.00000 -0.00039 -0.00039 -0.41205 D12 -0.05536 0.00000 0.00000 -0.00136 -0.00136 -0.05672 D13 3.10357 0.00000 0.00000 -0.00068 -0.00068 3.10289 D14 -0.62436 0.00000 0.00000 -0.00134 -0.00134 -0.62569 D15 1.19592 -0.00001 0.00000 -0.00172 -0.00172 1.19420 D16 1.17700 -0.00001 0.00000 -0.00326 -0.00326 1.17374 D17 0.31657 0.00001 0.00000 -0.00081 -0.00081 0.31576 D18 2.87183 0.00001 0.00000 -0.00147 -0.00147 2.87036 D19 -1.59108 0.00000 0.00000 -0.00185 -0.00185 -1.59293 D20 -1.61000 -0.00001 0.00000 -0.00339 -0.00339 -1.61339 D21 2.34034 0.00000 0.00000 -0.00038 -0.00038 2.33996 D22 -1.38759 0.00000 0.00000 -0.00104 -0.00104 -1.38862 D23 0.43269 -0.00001 0.00000 -0.00142 -0.00142 0.43127 D24 0.41377 -0.00002 0.00000 -0.00296 -0.00296 0.41081 D25 1.98492 0.00000 0.00000 -0.00075 -0.00075 1.98417 D26 -1.74300 0.00000 0.00000 -0.00141 -0.00141 -1.74441 D27 0.07727 -0.00001 0.00000 -0.00179 -0.00179 0.07548 D28 0.05835 -0.00002 0.00000 -0.00333 -0.00333 0.05503 D29 -2.46330 0.00000 0.00000 0.00088 0.00088 -2.46242 D30 -1.43495 0.00000 0.00000 0.00090 0.00090 -1.43405 D31 -1.98412 0.00000 0.00000 0.00105 0.00105 -1.98307 D32 1.67579 0.00002 0.00000 0.00095 0.00095 1.67674 D33 2.70414 0.00002 0.00000 0.00097 0.00097 2.70511 D34 2.15497 0.00001 0.00000 0.00112 0.00112 2.15609 D35 2.53042 0.00000 0.00000 -0.00117 -0.00117 2.52925 D36 -2.72441 0.00000 0.00000 -0.00115 -0.00115 -2.72557 D37 3.00960 -0.00001 0.00000 -0.00100 -0.00100 3.00860 D38 0.90284 0.00002 0.00000 -0.00060 -0.00060 0.90224 D39 -1.94171 0.00000 0.00000 -0.00129 -0.00129 -1.94300 D40 -1.22072 0.00000 0.00000 0.00020 0.00020 -1.22051 D41 3.14114 0.00000 0.00000 0.00059 0.00059 -3.14146 D42 2.42007 -0.00001 0.00000 -0.00058 -0.00058 2.41949 D43 3.14106 -0.00001 0.00000 0.00092 0.00092 -3.14121 D44 1.21973 0.00000 0.00000 0.00130 0.00130 1.22103 D45 -3.14064 -0.00001 0.00000 -0.00167 -0.00166 3.14088 D46 -2.41965 -0.00001 0.00000 -0.00017 -0.00017 -2.41982 D47 1.94221 0.00000 0.00000 0.00021 0.00021 1.94242 D48 1.69972 -0.00002 0.00000 -0.00296 -0.00296 1.69676 D49 2.42071 -0.00002 0.00000 -0.00146 -0.00146 2.41924 D50 0.49938 -0.00002 0.00000 -0.00108 -0.00108 0.49830 D51 -1.12113 0.00002 0.00000 0.00268 0.00268 -1.11845 D52 3.09315 0.00002 0.00000 0.00254 0.00254 3.09568 D53 -1.18579 0.00002 0.00000 0.00166 0.00166 -1.18413 D54 -1.64743 0.00001 0.00000 0.00176 0.00176 -1.64567 D55 -0.63978 0.00000 0.00000 0.00113 0.00113 -0.63865 D56 -2.15747 0.00004 0.00000 0.00237 0.00237 -2.15510 D57 1.98216 0.00002 0.00000 0.00192 0.00192 1.98409 D58 -2.70373 -0.00001 0.00000 -0.00125 -0.00125 -2.70498 D59 1.43590 -0.00002 0.00000 -0.00169 -0.00170 1.43421 D60 -1.67549 -0.00001 0.00000 -0.00136 -0.00136 -1.67685 D61 2.46415 -0.00002 0.00000 -0.00181 -0.00181 2.46233 D62 0.90131 -0.00002 0.00000 0.00192 0.00192 0.90323 D63 -0.43116 0.00000 0.00000 -0.00100 -0.00100 -0.43216 D64 -0.07523 0.00001 0.00000 -0.00131 -0.00131 -0.07655 D65 1.59184 0.00000 0.00000 -0.00018 -0.00018 1.59166 D66 -1.19473 0.00000 0.00000 -0.00062 -0.00062 -1.19535 D67 -0.85218 -0.00001 0.00000 -0.00115 -0.00115 -0.85334 D68 -0.49626 0.00000 0.00000 -0.00147 -0.00147 -0.49773 D69 1.17081 0.00000 0.00000 -0.00033 -0.00033 1.17048 D70 -1.61576 -0.00001 0.00000 -0.00077 -0.00077 -1.61653 D71 -0.41128 0.00000 0.00000 -0.00102 -0.00102 -0.41230 D72 -0.05536 0.00001 0.00000 -0.00133 -0.00133 -0.05669 D73 1.61172 0.00001 0.00000 -0.00020 -0.00020 1.61152 D74 -1.17485 0.00000 0.00000 -0.00063 -0.00063 -1.17549 D75 1.38867 0.00000 0.00000 -0.00040 -0.00040 1.38828 D76 1.74460 0.00000 0.00000 -0.00071 -0.00071 1.74389 D77 -2.87151 0.00000 0.00000 0.00043 0.00043 -2.87109 D78 0.62510 0.00000 0.00000 -0.00001 -0.00001 0.62509 D79 -2.33892 0.00000 0.00000 -0.00076 -0.00076 -2.33968 D80 -1.98300 0.00001 0.00000 -0.00107 -0.00107 -1.98407 D81 -0.31593 0.00001 0.00000 0.00007 0.00007 -0.31586 D82 -3.10250 0.00000 0.00000 -0.00037 -0.00037 -3.10287 D83 0.41349 0.00000 0.00000 -0.00219 -0.00219 0.41130 D84 2.34031 0.00000 0.00000 -0.00075 -0.00075 2.33956 D85 -1.38863 0.00000 0.00000 0.00083 0.00083 -1.38780 D86 1.17706 0.00000 0.00000 -0.00237 -0.00237 1.17469 D87 3.10389 0.00000 0.00000 -0.00094 -0.00094 3.10294 D88 -0.62505 0.00000 0.00000 0.00064 0.00064 -0.62441 D89 -1.60937 -0.00001 0.00000 -0.00299 -0.00299 -1.61236 D90 0.31745 -0.00001 0.00000 -0.00156 -0.00156 0.31590 D91 2.87170 -0.00001 0.00000 0.00003 0.00003 2.87173 D92 -0.85810 -0.00001 0.00000 0.00028 0.00028 -0.85782 D93 -0.55645 -0.00003 0.00000 -0.00263 -0.00262 -0.55907 D94 1.38741 -0.00001 0.00000 -0.00132 -0.00132 1.38609 D95 -2.31238 -0.00001 0.00000 0.00005 0.00005 -2.31233 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005192 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-6.658751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668872 1.778071 2.132459 2 1 0 -1.643111 0.869475 2.704981 3 1 0 -2.613389 2.291670 2.174802 4 6 0 -0.502996 2.522158 2.001688 5 1 0 -0.584069 3.537198 1.654444 6 6 0 0.729612 1.889158 1.897483 7 1 0 1.613494 2.487521 1.760922 8 1 0 0.898522 0.987463 2.456441 9 6 0 -1.805800 0.898661 0.318785 10 1 0 -1.974174 1.800280 -0.240544 11 1 0 -2.689835 0.300771 0.455701 12 6 0 -0.573576 0.265373 0.215332 13 1 0 -0.492771 -0.749368 0.563530 14 6 0 0.592698 1.008928 0.084124 15 1 0 1.536981 0.494887 0.042102 16 1 0 0.567859 1.917448 -0.488388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075959 1.801435 0.000000 4 C 1.389257 2.127404 2.129988 0.000000 5 H 2.121279 3.056460 2.437263 1.075852 0.000000 6 C 2.412526 2.705849 3.378546 1.389558 2.121524 7 H 3.378651 3.756966 4.251610 2.130422 2.437713 8 H 2.705834 2.556480 3.756832 2.127520 3.056538 9 C 2.020278 2.391914 2.457127 2.676790 3.199764 10 H 2.392664 3.106786 2.546361 2.777242 2.922372 11 H 2.456887 2.545254 2.631507 3.479497 4.042981 12 C 2.676434 2.776184 3.479401 2.879084 3.574352 13 H 3.198859 2.920573 4.042416 3.573693 4.424147 14 C 3.146737 3.447779 4.036750 2.677211 3.200443 15 H 4.036539 4.164640 5.000240 3.480131 4.044027 16 H 3.448366 4.022965 4.165688 2.777207 2.922714 6 7 8 9 10 6 C 0.000000 7 H 1.076073 0.000000 8 H 1.074252 1.801417 0.000000 9 C 3.146695 4.036806 3.448306 0.000000 10 H 3.448118 4.165276 4.023279 1.074297 0.000000 11 H 4.036623 5.000411 4.165430 1.075982 1.801515 12 C 2.676679 3.479951 2.776878 1.389292 2.127307 13 H 3.199292 4.043210 2.921539 2.121307 3.056435 14 C 2.020352 2.457624 2.392045 2.412470 2.705638 15 H 2.457290 2.632639 2.545446 3.378427 3.756613 16 H 2.391516 2.545139 3.105838 2.706236 2.556773 11 12 13 14 15 11 H 0.000000 12 C 2.130160 0.000000 13 H 2.437521 1.075858 0.000000 14 C 3.378546 1.389346 2.121244 0.000000 15 H 4.251437 2.130055 2.437201 1.075953 0.000000 16 H 3.757329 2.127780 3.056694 1.074149 1.801193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977115 1.205964 0.256961 2 1 0 0.822410 1.277793 1.317573 3 1 0 1.301335 2.125474 -0.198090 4 6 0 1.412675 -0.000119 -0.277537 5 1 0 1.805067 0.000024 -1.279278 6 6 0 0.976623 -1.206562 0.256526 7 1 0 1.300688 -2.126136 -0.198775 8 1 0 0.822413 -1.278687 1.317202 9 6 0 -0.976681 1.206430 -0.257049 10 1 0 -0.822778 1.277990 -1.317854 11 1 0 -1.300176 2.126170 0.198107 12 6 0 -1.412366 0.000455 0.277679 13 1 0 -1.803851 0.000658 1.279781 14 6 0 -0.977467 -1.206040 -0.256657 15 1 0 -1.301740 -2.125267 0.198912 16 1 0 -0.822761 -1.278782 -1.317115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902344 4.0338461 2.4715544 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 231.7542508421 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) = -231.619322186 A.U. after 11 cycles Convg = 0.1984D-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 -0.000000837 0.000028427 0.000010205 2 1 0.000013984 0.000011687 0.000006866 3 1 -0.000036189 0.000000251 -0.000002994 4 6 0.000228780 -0.000129357 -0.000043622 5 1 0.000001926 -0.000009382 -0.000006222 6 6 -0.000135121 0.000092558 0.000081884 7 1 -0.000050899 -0.000028810 -0.000028365 8 1 -0.000016660 0.000005686 0.000002888 9 6 0.000037972 -0.000003919 -0.000039674 10 1 0.000006280 -0.000020528 0.000048509 11 1 -0.000007029 -0.000005075 0.000003632 12 6 0.000022577 0.000088029 -0.000056742 13 1 -0.000004150 0.000002168 -0.000020866 14 6 -0.000010548 -0.000026490 0.000111553 15 1 0.000036905 -0.000014381 0.000026780 16 1 -0.000086991 0.000009136 -0.000093832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228780 RMS 0.000058033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146901 RMS 0.000016606 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02882 0.00125 0.00598 0.00746 0.00852 Eigenvalues --- 0.00965 0.01124 0.01141 0.01207 0.01309 Eigenvalues --- 0.01328 0.01370 0.01450 0.01529 0.01664 Eigenvalues --- 0.01861 0.01946 0.02110 0.02332 0.02835 Eigenvalues --- 0.03891 0.04864 0.05147 0.06108 0.06536 Eigenvalues --- 0.07016 0.07934 0.09575 0.19677 0.23209 Eigenvalues --- 0.25257 0.27234 0.29506 0.29906 0.30779 Eigenvalues --- 0.32680 0.32905 0.33289 0.34378 0.37713 Eigenvalues --- 0.40455 0.40486 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.32289 0.29354 -0.23924 0.23501 -0.17361 D13 D82 R21 R23 R5 1 -0.14606 -0.14323 0.14164 0.13111 -0.12756 RFO step: Lambda0=4.317494449D-09 Lambda=-8.81044352D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065509 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 0.00002 0.00002 2.03004 R2 2.03327 0.00002 0.00000 0.00008 0.00008 2.03335 R3 2.62531 0.00001 0.00000 0.00016 0.00016 2.62547 R4 3.81777 0.00001 0.00000 -0.00008 -0.00008 3.81770 R5 4.52148 -0.00001 0.00000 -0.00100 -0.00100 4.52048 R6 4.64284 0.00001 0.00000 -0.00042 -0.00042 4.64242 R7 4.52006 0.00001 0.00000 0.00013 0.00013 4.52020 R8 4.64330 0.00001 0.00000 0.00002 0.00002 4.64332 R9 2.03307 -0.00001 0.00000 0.00002 0.00002 2.03309 R10 2.62588 -0.00015 0.00000 -0.00102 -0.00102 2.62486 R11 5.05840 0.00000 0.00000 -0.00089 -0.00089 5.05750 R12 5.24823 -0.00001 0.00000 -0.00237 -0.00237 5.24586 R13 5.44068 -0.00003 0.00000 -0.00041 -0.00041 5.44027 R14 5.24816 -0.00004 0.00000 0.00238 0.00238 5.25054 R15 2.03348 -0.00004 0.00000 -0.00026 -0.00026 2.03322 R16 2.03004 -0.00001 0.00000 -0.00009 -0.00009 2.02995 R17 5.05819 -0.00001 0.00000 0.00073 0.00073 5.05892 R18 3.81791 0.00001 0.00000 -0.00034 -0.00034 3.81757 R19 4.64361 0.00002 0.00000 -0.00165 -0.00165 4.64195 R20 4.51931 0.00003 0.00000 0.00215 0.00215 4.52146 R21 4.64424 -0.00002 0.00000 -0.00148 -0.00148 4.64276 R22 5.24754 -0.00001 0.00000 0.00168 0.00168 5.24922 R23 4.52031 -0.00001 0.00000 -0.00105 -0.00105 4.51926 R24 2.03013 -0.00003 0.00000 -0.00023 -0.00023 2.02990 R25 2.03331 0.00000 0.00000 0.00003 0.00003 2.03334 R26 2.62538 -0.00004 0.00000 -0.00013 -0.00013 2.62525 R27 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R28 2.62548 -0.00005 0.00000 -0.00025 -0.00025 2.62523 R29 2.03326 0.00002 0.00000 0.00019 0.00019 2.03344 R30 2.02985 0.00002 0.00000 0.00033 0.00033 2.03018 A1 1.98648 0.00000 0.00000 -0.00002 -0.00002 1.98645 A2 2.07494 -0.00001 0.00000 -0.00002 -0.00002 2.07491 A3 2.14062 0.00000 0.00000 0.00024 0.00024 2.14086 A4 1.43550 0.00001 0.00000 0.00034 0.00034 1.43585 A5 2.07685 0.00002 0.00000 0.00025 0.00025 2.07710 A6 1.49331 0.00000 0.00000 0.00022 0.00022 1.49353 A7 1.51987 -0.00001 0.00000 -0.00029 -0.00029 1.51957 A8 2.22250 0.00000 0.00000 -0.00040 -0.00040 2.22210 A9 0.76077 0.00000 0.00000 0.00010 0.00010 0.76087 A10 2.06289 0.00000 0.00000 -0.00052 -0.00052 2.06237 A11 2.10307 0.00001 0.00000 0.00071 0.00071 2.10377 A12 1.17883 0.00000 0.00000 0.00007 0.00007 1.17891 A13 1.86645 -0.00001 0.00000 -0.00039 -0.00039 1.86606 A14 2.06285 0.00000 0.00000 -0.00012 -0.00012 2.06273 A15 1.90989 -0.00001 0.00000 -0.00045 -0.00045 1.90943 A16 1.51550 0.00000 0.00000 -0.00055 -0.00055 1.51495 A17 2.13820 -0.00001 0.00000 0.00004 0.00004 2.13824 A18 1.51587 -0.00001 0.00000 0.00060 0.00060 1.51647 A19 1.67930 0.00001 0.00000 0.00048 0.00048 1.67979 A20 1.86601 0.00001 0.00000 0.00029 0.00029 1.86629 A21 1.03782 -0.00001 0.00000 -0.00064 -0.00064 1.03718 A22 0.77035 -0.00001 0.00000 0.00020 0.00020 0.77055 A23 0.95669 -0.00002 0.00000 -0.00051 -0.00051 0.95618 A24 0.77054 0.00000 0.00000 -0.00047 -0.00047 0.77007 A25 2.07696 0.00000 0.00000 -0.00024 -0.00024 2.07672 A26 2.07467 0.00001 0.00000 0.00036 0.00036 2.07503 A27 1.77794 0.00001 0.00000 0.00020 0.00020 1.77814 A28 2.22251 0.00001 0.00000 0.00047 0.00046 2.22297 A29 1.98627 0.00000 0.00000 0.00034 0.00034 1.98661 A30 2.28827 -0.00001 0.00000 -0.00088 -0.00088 2.28739 A31 1.52059 -0.00001 0.00000 -0.00011 -0.00011 1.52048 A32 1.49309 0.00000 0.00000 -0.00075 -0.00075 1.49234 A33 1.43533 -0.00001 0.00000 -0.00111 -0.00111 1.43422 A34 2.14083 0.00000 0.00000 -0.00069 -0.00069 2.14014 A35 0.85163 0.00000 0.00000 0.00009 0.00009 0.85172 A36 0.85963 -0.00001 0.00000 -0.00063 -0.00063 0.85900 A37 0.76073 0.00001 0.00000 0.00026 0.00026 0.76098 A38 1.77742 -0.00001 0.00000 0.00000 0.00000 1.77742 A39 0.76080 0.00000 0.00000 0.00000 0.00000 0.76081 A40 0.85939 0.00000 0.00000 0.00013 0.00013 0.85952 A41 2.14159 0.00000 0.00000 -0.00044 -0.00044 2.14115 A42 1.49288 0.00001 0.00000 0.00008 0.00008 1.49296 A43 1.57919 -0.00001 0.00000 -0.00032 -0.00032 1.57887 A44 0.85161 0.00001 0.00000 0.00021 0.00021 0.85182 A45 1.43635 0.00000 0.00000 -0.00021 -0.00021 1.43614 A46 1.51964 -0.00001 0.00000 -0.00050 -0.00050 1.51914 A47 2.22205 0.00000 0.00000 0.00003 0.00003 2.22208 A48 2.28749 0.00000 0.00000 -0.00001 -0.00001 2.28748 A49 1.98650 0.00000 0.00000 0.00007 0.00007 1.98657 A50 2.07465 0.00000 0.00000 0.00028 0.00028 2.07494 A51 2.07705 0.00000 0.00000 0.00003 0.00003 2.07708 A52 0.77048 -0.00002 0.00000 -0.00019 -0.00019 0.77029 A53 2.13729 0.00000 0.00000 0.00022 0.00022 2.13750 A54 1.17939 -0.00001 0.00000 -0.00008 -0.00008 1.17931 A55 1.67951 -0.00001 0.00000 -0.00039 -0.00039 1.67912 A56 1.90945 0.00001 0.00000 0.00086 0.00086 1.91031 A57 1.86666 -0.00001 0.00000 0.00005 0.00004 1.86670 A58 1.51501 0.00001 0.00000 0.00096 0.00096 1.51598 A59 2.06287 0.00000 0.00000 -0.00014 -0.00014 2.06273 A60 2.10321 0.00000 0.00000 -0.00018 -0.00018 2.10303 A61 2.06269 0.00000 0.00000 0.00031 0.00031 2.06300 A62 0.76069 -0.00001 0.00000 0.00024 0.00024 0.76093 A63 2.22210 0.00000 0.00000 0.00073 0.00072 2.22282 A64 1.52033 0.00000 0.00000 -0.00028 -0.00028 1.52004 A65 1.43477 0.00001 0.00000 0.00086 0.00086 1.43563 A66 1.49296 0.00000 0.00000 -0.00147 -0.00147 1.49149 A67 2.14021 0.00001 0.00000 0.00140 0.00140 2.14161 A68 2.07684 0.00001 0.00000 0.00024 0.00024 2.07707 A69 2.07554 -0.00002 0.00000 -0.00149 -0.00149 2.07406 A70 1.98621 0.00000 0.00000 0.00065 0.00065 1.98686 A71 1.28199 -0.00002 0.00000 -0.00140 -0.00140 1.28059 D1 -2.87086 -0.00001 0.00000 -0.00022 -0.00022 -2.87109 D2 0.62520 -0.00001 0.00000 -0.00041 -0.00041 0.62479 D3 1.38788 0.00000 0.00000 -0.00040 -0.00040 1.38747 D4 1.74321 0.00001 0.00000 -0.00054 -0.00054 1.74267 D5 -0.31553 0.00000 0.00000 0.00014 0.00014 -0.31539 D6 -3.10265 -0.00001 0.00000 -0.00005 -0.00005 -3.10270 D7 -2.33997 0.00001 0.00000 -0.00004 -0.00004 -2.34002 D8 -1.98464 0.00002 0.00000 -0.00017 -0.00018 -1.98482 D9 1.61239 0.00000 0.00000 -0.00041 -0.00041 1.61198 D10 -1.17473 -0.00001 0.00000 -0.00060 -0.00060 -1.17533 D11 -0.41205 0.00001 0.00000 -0.00059 -0.00059 -0.41264 D12 -0.05672 0.00002 0.00000 -0.00072 -0.00072 -0.05744 D13 3.10289 0.00000 0.00000 -0.00148 -0.00148 3.10141 D14 -0.62569 0.00000 0.00000 -0.00052 -0.00052 -0.62622 D15 1.19420 0.00000 0.00000 -0.00076 -0.00076 1.19344 D16 1.17374 0.00000 0.00000 -0.00147 -0.00147 1.17227 D17 0.31576 -0.00001 0.00000 -0.00159 -0.00159 0.31417 D18 2.87036 -0.00001 0.00000 -0.00064 -0.00064 2.86973 D19 -1.59293 -0.00001 0.00000 -0.00087 -0.00087 -1.59381 D20 -1.61339 0.00000 0.00000 -0.00158 -0.00158 -1.61497 D21 2.33996 -0.00001 0.00000 -0.00186 -0.00186 2.33809 D22 -1.38862 -0.00001 0.00000 -0.00091 -0.00091 -1.38953 D23 0.43127 -0.00001 0.00000 -0.00115 -0.00115 0.43012 D24 0.41081 0.00000 0.00000 -0.00186 -0.00186 0.40895 D25 1.98417 0.00000 0.00000 -0.00213 -0.00213 1.98204 D26 -1.74441 0.00000 0.00000 -0.00117 -0.00117 -1.74558 D27 0.07548 0.00000 0.00000 -0.00141 -0.00141 0.07407 D28 0.05503 0.00000 0.00000 -0.00212 -0.00212 0.05291 D29 -2.46242 0.00000 0.00000 0.00035 0.00035 -2.46207 D30 -1.43405 0.00000 0.00000 0.00019 0.00019 -1.43386 D31 -1.98307 -0.00001 0.00000 0.00117 0.00117 -1.98190 D32 1.67674 -0.00001 0.00000 0.00041 0.00041 1.67715 D33 2.70511 -0.00001 0.00000 0.00025 0.00025 2.70536 D34 2.15609 -0.00001 0.00000 0.00123 0.00123 2.15732 D35 2.52925 0.00001 0.00000 -0.00040 -0.00040 2.52885 D36 -2.72557 0.00001 0.00000 -0.00056 -0.00056 -2.72613 D37 3.00860 0.00001 0.00000 0.00042 0.00042 3.00902 D38 0.90224 0.00001 0.00000 -0.00011 -0.00011 0.90212 D39 -1.94300 0.00002 0.00000 -0.00066 -0.00066 -1.94366 D40 -1.22051 -0.00001 0.00000 0.00091 0.00091 -1.21960 D41 -3.14146 0.00000 0.00000 0.00063 0.00063 -3.14083 D42 2.41949 0.00002 0.00000 -0.00007 -0.00007 2.41942 D43 -3.14121 0.00000 0.00000 0.00150 0.00150 -3.13971 D44 1.22103 0.00000 0.00000 0.00122 0.00122 1.22225 D45 3.14088 0.00002 0.00000 -0.00116 -0.00116 3.13972 D46 -2.41982 0.00000 0.00000 0.00041 0.00041 -2.41941 D47 1.94242 0.00001 0.00000 0.00013 0.00013 1.94255 D48 1.69676 0.00004 0.00000 -0.00053 -0.00053 1.69623 D49 2.41924 0.00001 0.00000 0.00104 0.00104 2.42028 D50 0.49830 0.00002 0.00000 0.00076 0.00076 0.49905 D51 -1.11845 -0.00002 0.00000 -0.00120 -0.00120 -1.11965 D52 3.09568 -0.00001 0.00000 -0.00081 -0.00081 3.09487 D53 -1.18413 -0.00001 0.00000 -0.00155 -0.00155 -1.18568 D54 -1.64567 -0.00001 0.00000 -0.00189 -0.00189 -1.64757 D55 -0.63865 -0.00001 0.00000 -0.00113 -0.00113 -0.63977 D56 -2.15510 0.00000 0.00000 0.00202 0.00201 -2.15309 D57 1.98409 0.00000 0.00000 0.00205 0.00205 1.98614 D58 -2.70498 -0.00001 0.00000 -0.00060 -0.00060 -2.70558 D59 1.43421 -0.00001 0.00000 -0.00056 -0.00056 1.43365 D60 -1.67685 0.00000 0.00000 0.00004 0.00004 -1.67681 D61 2.46233 0.00001 0.00000 0.00008 0.00008 2.46241 D62 0.90323 0.00001 0.00000 0.00120 0.00120 0.90442 D63 -0.43216 0.00000 0.00000 -0.00091 -0.00091 -0.43306 D64 -0.07655 0.00000 0.00000 -0.00130 -0.00130 -0.07785 D65 1.59166 0.00000 0.00000 -0.00018 -0.00018 1.59148 D66 -1.19535 0.00001 0.00000 -0.00021 -0.00021 -1.19555 D67 -0.85334 0.00001 0.00000 -0.00073 -0.00073 -0.85407 D68 -0.49773 0.00000 0.00000 -0.00113 -0.00113 -0.49885 D69 1.17048 0.00000 0.00000 0.00000 0.00000 1.17048 D70 -1.61653 0.00001 0.00000 -0.00003 -0.00003 -1.61656 D71 -0.41230 0.00000 0.00000 -0.00135 -0.00135 -0.41364 D72 -0.05669 -0.00001 0.00000 -0.00174 -0.00174 -0.05843 D73 1.61152 -0.00001 0.00000 -0.00062 -0.00062 1.61090 D74 -1.17549 0.00000 0.00000 -0.00065 -0.00065 -1.17613 D75 1.38828 0.00000 0.00000 -0.00137 -0.00137 1.38691 D76 1.74389 -0.00001 0.00000 -0.00177 -0.00177 1.74212 D77 -2.87109 -0.00001 0.00000 -0.00064 -0.00065 -2.87173 D78 0.62509 0.00000 0.00000 -0.00067 -0.00067 0.62442 D79 -2.33968 0.00000 0.00000 -0.00064 -0.00064 -2.34032 D80 -1.98407 0.00000 0.00000 -0.00104 -0.00104 -1.98511 D81 -0.31586 0.00000 0.00000 0.00008 0.00008 -0.31578 D82 -3.10287 0.00001 0.00000 0.00006 0.00006 -3.10281 D83 0.41130 -0.00002 0.00000 -0.00162 -0.00162 0.40968 D84 2.33956 -0.00002 0.00000 -0.00118 -0.00118 2.33838 D85 -1.38780 -0.00003 0.00000 -0.00206 -0.00206 -1.38986 D86 1.17469 -0.00002 0.00000 -0.00184 -0.00184 1.17285 D87 3.10294 -0.00001 0.00000 -0.00140 -0.00140 3.10155 D88 -0.62441 -0.00002 0.00000 -0.00228 -0.00228 -0.62669 D89 -1.61236 -0.00001 0.00000 -0.00178 -0.00178 -1.61413 D90 0.31590 -0.00001 0.00000 -0.00133 -0.00133 0.31457 D91 2.87173 -0.00002 0.00000 -0.00222 -0.00222 2.86951 D92 -0.85782 0.00003 0.00000 0.00029 0.00029 -0.85752 D93 -0.55907 0.00003 0.00000 -0.00032 -0.00033 -0.55940 D94 1.38609 0.00003 0.00000 0.00126 0.00126 1.38735 D95 -2.31233 0.00003 0.00000 0.00034 0.00033 -2.31199 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003794 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-4.384284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668889 1.777578 2.132677 2 1 0 -1.643001 0.868692 2.704757 3 1 0 -2.613529 2.291019 2.175277 4 6 0 -0.502913 2.521657 2.001868 5 1 0 -0.584534 3.536762 1.654910 6 6 0 0.729608 1.889716 1.897405 7 1 0 1.612670 2.488730 1.759494 8 1 0 0.899690 0.988295 2.456359 9 6 0 -1.805509 0.899262 0.318495 10 1 0 -1.973246 1.801434 -0.239897 11 1 0 -2.689947 0.301827 0.454941 12 6 0 -0.573658 0.265371 0.215239 13 1 0 -0.493676 -0.749540 0.563103 14 6 0 0.592819 1.008481 0.084727 15 1 0 1.537234 0.494363 0.044110 16 1 0 0.567455 1.916047 -0.489602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074253 0.000000 3 H 1.076002 1.801468 0.000000 4 C 1.389340 2.127475 2.130250 0.000000 5 H 2.121041 3.056326 2.437104 1.075862 0.000000 6 C 2.412616 2.706212 3.378583 1.389017 2.120975 7 H 3.378407 3.757318 4.251203 2.129676 2.436599 8 H 2.706536 2.557594 3.757500 2.127218 3.056129 9 C 2.020238 2.391985 2.457138 2.676316 3.198937 10 H 2.392135 3.106453 2.546119 2.775988 2.920647 11 H 2.456664 2.545409 2.631023 3.479044 4.041967 12 C 2.676354 2.775823 3.479379 2.878866 3.574181 13 H 3.198596 2.919984 4.042015 3.573634 4.424103 14 C 3.146575 3.447172 4.036828 2.676894 3.200601 15 H 4.035837 4.163300 4.999869 3.479215 4.043856 16 H 3.449168 4.023307 4.166635 2.778466 2.924505 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074206 1.801463 0.000000 9 C 3.146550 4.035695 3.449129 0.000000 10 H 3.446922 4.162779 4.023027 1.074174 0.000000 11 H 4.036762 4.999691 4.166822 1.076000 1.801466 12 C 2.677065 3.479666 2.777767 1.389222 2.127318 13 H 3.200384 4.044062 2.923347 2.121152 3.056371 14 C 2.020171 2.456843 2.391488 2.412168 2.705336 15 H 2.456415 2.631678 2.543497 3.378338 3.756669 16 H 2.392653 2.545363 3.106411 2.705150 2.555514 11 12 13 14 15 11 H 0.000000 12 C 2.130133 0.000000 13 H 2.437350 1.075849 0.000000 14 C 3.378309 1.389213 2.121309 0.000000 15 H 4.251460 2.130161 2.437467 1.076051 0.000000 16 H 3.756133 2.126892 3.056067 1.074325 1.801806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976548 1.206373 0.257401 2 1 0 0.821382 1.277934 1.317977 3 1 0 1.300510 2.126173 -0.197350 4 6 0 1.412442 0.000365 -0.277208 5 1 0 1.804991 0.001266 -1.278898 6 6 0 0.977325 -1.206242 0.255842 7 1 0 1.301025 -2.125028 -0.200980 8 1 0 0.823449 -1.279658 1.316431 9 6 0 -0.976950 1.205807 -0.257584 10 1 0 -0.822055 1.276912 -1.318151 11 1 0 -1.300797 2.125746 0.196962 12 6 0 -1.412447 0.000072 0.277657 13 1 0 -1.804255 0.000880 1.279623 14 6 0 -0.976935 -1.206361 -0.255976 15 1 0 -1.299842 -2.125713 0.200543 16 1 0 -0.824310 -1.278601 -1.316947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908249 4.0343667 2.4717767 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 231.7685840294 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) = -231.619321940 A.U. after 10 cycles Convg = 0.2951D-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 0.000082977 -0.000030646 0.000004823 2 1 0.000008647 0.000018323 0.000013557 3 1 0.000014550 0.000007350 -0.000002431 4 6 -0.000277371 0.000166005 0.000012760 5 1 0.000009033 -0.000002745 -0.000023069 6 6 0.000113326 -0.000126631 -0.000004510 7 1 0.000055057 0.000005634 0.000024556 8 1 -0.000002981 -0.000020159 0.000020691 9 6 -0.000072026 -0.000043811 0.000056439 10 1 -0.000004091 0.000027826 -0.000044661 11 1 0.000000700 0.000001218 -0.000021856 12 6 0.000003258 -0.000072161 0.000035912 13 1 0.000004225 0.000003058 0.000018064 14 6 0.000033509 0.000037485 -0.000123312 15 1 -0.000042413 0.000031530 -0.000058276 16 1 0.000073599 -0.000002277 0.000091314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277371 RMS 0.000065431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150107 RMS 0.000017722 Search for a saddle point. Step number 11 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02877 0.00024 0.00587 0.00754 0.00856 Eigenvalues --- 0.00965 0.01125 0.01147 0.01206 0.01310 Eigenvalues --- 0.01352 0.01413 0.01451 0.01540 0.01719 Eigenvalues --- 0.01947 0.01978 0.02107 0.02331 0.02843 Eigenvalues --- 0.03940 0.04898 0.05153 0.06121 0.06537 Eigenvalues --- 0.07032 0.07942 0.09591 0.19856 0.23272 Eigenvalues --- 0.25269 0.27232 0.29509 0.29913 0.30784 Eigenvalues --- 0.32694 0.32922 0.33384 0.34378 0.37766 Eigenvalues --- 0.40458 0.40486 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.32209 0.29471 -0.23906 0.23842 -0.17238 R21 D82 D13 R23 R5 1 0.14447 -0.14293 -0.14278 0.13462 -0.12681 RFO step: Lambda0=2.669571600D-09 Lambda=-2.98420273D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00532625 RMS(Int)= 0.00003976 Iteration 2 RMS(Cart)= 0.00002055 RMS(Int)= 0.00002274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 0.00010 0.00011 2.03015 R2 2.03335 0.00000 0.00000 -0.00023 -0.00022 2.03313 R3 2.62547 -0.00005 0.00000 0.00107 0.00109 2.62656 R4 3.81770 0.00000 0.00000 0.00302 0.00302 3.82072 R5 4.52048 0.00002 0.00000 -0.00036 -0.00036 4.52012 R6 4.64242 0.00001 0.00000 0.00368 0.00369 4.64611 R7 4.52020 0.00000 0.00000 -0.00088 -0.00088 4.51932 R8 4.64332 -0.00001 0.00000 0.00158 0.00159 4.64490 R9 2.03309 0.00000 0.00000 -0.00007 -0.00007 2.03302 R10 2.62486 0.00015 0.00000 -0.00259 -0.00253 2.62233 R11 5.05750 -0.00001 0.00000 0.00595 0.00593 5.06344 R12 5.24586 0.00000 0.00000 0.01141 0.01141 5.25726 R13 5.44027 0.00003 0.00000 -0.00047 -0.00050 5.43977 R14 5.25054 0.00003 0.00000 -0.02376 -0.02379 5.22675 R15 2.03322 0.00003 0.00000 -0.00023 -0.00021 2.03302 R16 2.02995 0.00001 0.00000 -0.00031 -0.00029 2.02966 R17 5.05892 0.00001 0.00000 -0.00254 -0.00259 5.05633 R18 3.81757 0.00000 0.00000 0.00479 0.00476 3.82233 R19 4.64195 -0.00001 0.00000 0.00420 0.00420 4.64615 R20 4.52146 -0.00002 0.00000 0.00279 0.00279 4.52425 R21 4.64276 0.00001 0.00000 0.00379 0.00380 4.64656 R22 5.24922 0.00000 0.00000 -0.01510 -0.01510 5.23412 R23 4.51926 0.00002 0.00000 0.00576 0.00576 4.52502 R24 2.02990 0.00004 0.00000 -0.00025 -0.00025 2.02965 R25 2.03334 -0.00001 0.00000 -0.00004 -0.00004 2.03330 R26 2.62525 0.00004 0.00000 0.00080 0.00082 2.62607 R27 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R28 2.62523 0.00005 0.00000 -0.00088 -0.00083 2.62440 R29 2.03344 -0.00003 0.00000 0.00013 0.00015 2.03359 R30 2.03018 -0.00002 0.00000 0.00013 0.00015 2.03033 A1 1.98645 0.00000 0.00000 0.00023 0.00022 1.98667 A2 2.07491 0.00000 0.00000 -0.00035 -0.00034 2.07457 A3 2.14086 0.00001 0.00000 -0.00267 -0.00269 2.13817 A4 1.43585 0.00000 0.00000 -0.00464 -0.00463 1.43122 A5 2.07710 -0.00001 0.00000 0.00083 0.00083 2.07793 A6 1.49353 -0.00001 0.00000 -0.00363 -0.00362 1.48991 A7 1.51957 0.00000 0.00000 0.00241 0.00242 1.52199 A8 2.22210 0.00001 0.00000 0.00075 0.00071 2.22282 A9 0.76087 0.00000 0.00000 -0.00046 -0.00046 0.76041 A10 2.06237 0.00001 0.00000 0.00132 0.00132 2.06369 A11 2.10377 -0.00001 0.00000 -0.00160 -0.00164 2.10214 A12 1.17891 0.00000 0.00000 0.00212 0.00212 1.18102 A13 1.86606 0.00001 0.00000 -0.00008 -0.00011 1.86595 A14 2.06273 0.00000 0.00000 0.00052 0.00055 2.06327 A15 1.90943 0.00001 0.00000 0.00156 0.00156 1.91099 A16 1.51495 0.00000 0.00000 0.00221 0.00222 1.51717 A17 2.13824 0.00000 0.00000 -0.00278 -0.00280 2.13544 A18 1.51647 0.00000 0.00000 -0.00822 -0.00822 1.50825 A19 1.67979 -0.00001 0.00000 -0.00063 -0.00067 1.67912 A20 1.86629 -0.00001 0.00000 0.00262 0.00257 1.86887 A21 1.03718 0.00001 0.00000 0.00001 0.00002 1.03720 A22 0.77055 0.00001 0.00000 -0.00056 -0.00055 0.77000 A23 0.95618 0.00001 0.00000 -0.00076 -0.00075 0.95543 A24 0.77007 0.00000 0.00000 0.00103 0.00104 0.77112 A25 2.07672 0.00001 0.00000 0.00242 0.00243 2.07915 A26 2.07503 -0.00001 0.00000 -0.00061 -0.00060 2.07444 A27 1.77814 -0.00001 0.00000 -0.00466 -0.00470 1.77343 A28 2.22297 -0.00002 0.00000 -0.00473 -0.00483 2.21814 A29 1.98661 0.00000 0.00000 0.00048 0.00045 1.98706 A30 2.28739 0.00001 0.00000 0.00063 0.00058 2.28798 A31 1.52048 0.00000 0.00000 -0.00605 -0.00602 1.51446 A32 1.49234 0.00000 0.00000 0.00648 0.00652 1.49886 A33 1.43422 0.00002 0.00000 0.00732 0.00735 1.44158 A34 2.14014 0.00001 0.00000 0.00208 0.00200 2.14214 A35 0.85172 0.00000 0.00000 0.00056 0.00058 0.85230 A36 0.85900 0.00001 0.00000 -0.00059 -0.00057 0.85843 A37 0.76098 -0.00001 0.00000 -0.00015 -0.00015 0.76083 A38 1.77742 0.00000 0.00000 0.00108 0.00106 1.77848 A39 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76076 A40 0.85952 -0.00001 0.00000 -0.00052 -0.00051 0.85901 A41 2.14115 0.00000 0.00000 -0.00209 -0.00210 2.13905 A42 1.49296 0.00001 0.00000 -0.00253 -0.00252 1.49044 A43 1.57887 0.00000 0.00000 0.00432 0.00431 1.58318 A44 0.85182 -0.00001 0.00000 -0.00040 -0.00039 0.85143 A45 1.43614 0.00000 0.00000 -0.00447 -0.00446 1.43168 A46 1.51914 0.00001 0.00000 0.00338 0.00339 1.52253 A47 2.22208 0.00000 0.00000 0.00076 0.00073 2.22281 A48 2.28748 0.00000 0.00000 -0.00024 -0.00025 2.28723 A49 1.98657 0.00000 0.00000 -0.00031 -0.00032 1.98625 A50 2.07494 -0.00001 0.00000 0.00029 0.00030 2.07524 A51 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 A52 0.77029 0.00002 0.00000 0.00039 0.00041 0.77070 A53 2.13750 0.00001 0.00000 0.00097 0.00096 2.13846 A54 1.17931 0.00002 0.00000 -0.00236 -0.00238 1.17693 A55 1.67912 0.00001 0.00000 0.00199 0.00198 1.68110 A56 1.91031 -0.00001 0.00000 -0.00431 -0.00431 1.90600 A57 1.86670 0.00001 0.00000 -0.00113 -0.00116 1.86554 A58 1.51598 -0.00001 0.00000 -0.00497 -0.00495 1.51102 A59 2.06273 0.00000 0.00000 0.00117 0.00118 2.06391 A60 2.10303 0.00000 0.00000 -0.00053 -0.00055 2.10248 A61 2.06300 0.00000 0.00000 -0.00013 -0.00012 2.06288 A62 0.76093 0.00001 0.00000 -0.00080 -0.00080 0.76013 A63 2.22282 -0.00001 0.00000 -0.00325 -0.00333 2.21949 A64 1.52004 0.00000 0.00000 -0.00592 -0.00589 1.51415 A65 1.43563 -0.00001 0.00000 0.00583 0.00586 1.44149 A66 1.49149 0.00001 0.00000 0.00665 0.00668 1.49817 A67 2.14161 -0.00001 0.00000 -0.00034 -0.00042 2.14119 A68 2.07707 -0.00001 0.00000 0.00278 0.00280 2.07987 A69 2.07406 0.00002 0.00000 -0.00203 -0.00201 2.07205 A70 1.98686 0.00000 0.00000 0.00160 0.00156 1.98842 A71 1.28059 0.00002 0.00000 0.00755 0.00754 1.28813 D1 -2.87109 0.00001 0.00000 -0.00115 -0.00116 -2.87224 D2 0.62479 0.00001 0.00000 -0.00200 -0.00200 0.62279 D3 1.38747 0.00001 0.00000 0.00149 0.00149 1.38896 D4 1.74267 0.00000 0.00000 0.00821 0.00821 1.75088 D5 -0.31539 0.00000 0.00000 0.00021 0.00021 -0.31518 D6 -3.10270 0.00000 0.00000 -0.00065 -0.00063 -3.10333 D7 -2.34002 -0.00001 0.00000 0.00284 0.00285 -2.33716 D8 -1.98482 -0.00002 0.00000 0.00956 0.00958 -1.97524 D9 1.61198 -0.00001 0.00000 0.00540 0.00539 1.61738 D10 -1.17533 0.00000 0.00000 0.00455 0.00455 -1.17077 D11 -0.41264 -0.00001 0.00000 0.00804 0.00804 -0.40461 D12 -0.05744 -0.00002 0.00000 0.01476 0.01476 -0.04268 D13 3.10141 0.00000 0.00000 0.00704 0.00701 3.10842 D14 -0.62622 0.00001 0.00000 0.01137 0.01136 -0.61485 D15 1.19344 0.00001 0.00000 0.00940 0.00939 1.20283 D16 1.17227 0.00001 0.00000 0.01800 0.01796 1.19023 D17 0.31417 0.00001 0.00000 0.00603 0.00602 0.32018 D18 2.86973 0.00001 0.00000 0.01036 0.01037 2.88010 D19 -1.59381 0.00001 0.00000 0.00839 0.00840 -1.58541 D20 -1.61497 0.00002 0.00000 0.01698 0.01697 -1.59800 D21 2.33809 0.00001 0.00000 0.00768 0.00765 2.34575 D22 -1.38953 0.00001 0.00000 0.01202 0.01201 -1.37753 D23 0.43012 0.00002 0.00000 0.01005 0.01004 0.44016 D24 0.40895 0.00002 0.00000 0.01864 0.01861 0.42756 D25 1.98204 0.00000 0.00000 0.01032 0.01032 1.99236 D26 -1.74558 0.00001 0.00000 0.01466 0.01467 -1.73091 D27 0.07407 0.00001 0.00000 0.01269 0.01270 0.08677 D28 0.05291 0.00001 0.00000 0.02128 0.02127 0.07417 D29 -2.46207 -0.00001 0.00000 -0.00123 -0.00124 -2.46331 D30 -1.43386 0.00000 0.00000 -0.00085 -0.00086 -1.43472 D31 -1.98190 0.00000 0.00000 -0.01179 -0.01179 -1.99369 D32 1.67715 -0.00001 0.00000 -0.00207 -0.00208 1.67507 D33 2.70536 0.00000 0.00000 -0.00168 -0.00170 2.70366 D34 2.15732 0.00000 0.00000 -0.01262 -0.01263 2.14469 D35 2.52885 -0.00002 0.00000 0.01039 0.01040 2.53925 D36 -2.72613 -0.00001 0.00000 0.01077 0.01078 -2.71535 D37 3.00902 -0.00001 0.00000 -0.00017 -0.00016 3.00886 D38 0.90212 -0.00001 0.00000 0.00708 0.00709 0.90922 D39 -1.94366 0.00000 0.00000 0.00488 0.00488 -1.93878 D40 -1.21960 0.00001 0.00000 -0.00924 -0.00924 -1.22885 D41 -3.14083 0.00000 0.00000 -0.00764 -0.00765 3.13470 D42 2.41942 -0.00002 0.00000 0.00160 0.00161 2.42103 D43 -3.13971 0.00000 0.00000 -0.01252 -0.01252 3.13096 D44 1.22225 -0.00001 0.00000 -0.01092 -0.01092 1.21132 D45 3.13972 -0.00001 0.00000 0.01245 0.01246 -3.13101 D46 -2.41941 0.00000 0.00000 -0.00166 -0.00167 -2.42108 D47 1.94255 -0.00001 0.00000 -0.00006 -0.00007 1.94247 D48 1.69623 -0.00003 0.00000 0.01417 0.01418 1.71040 D49 2.42028 -0.00001 0.00000 0.00005 0.00005 2.42033 D50 0.49905 -0.00002 0.00000 0.00166 0.00165 0.50070 D51 -1.11965 0.00002 0.00000 -0.00890 -0.00890 -1.12856 D52 3.09487 0.00001 0.00000 -0.00767 -0.00769 3.08718 D53 -1.18568 0.00001 0.00000 -0.00023 -0.00024 -1.18592 D54 -1.64757 0.00001 0.00000 0.00085 0.00085 -1.64672 D55 -0.63977 0.00001 0.00000 0.00044 0.00043 -0.63934 D56 -2.15309 0.00000 0.00000 -0.01487 -0.01490 -2.16798 D57 1.98614 -0.00001 0.00000 -0.01562 -0.01564 1.97050 D58 -2.70558 0.00002 0.00000 0.00565 0.00566 -2.69992 D59 1.43365 0.00001 0.00000 0.00490 0.00491 1.43856 D60 -1.67681 0.00000 0.00000 0.00546 0.00545 -1.67137 D61 2.46241 -0.00001 0.00000 0.00471 0.00471 2.46712 D62 0.90442 -0.00002 0.00000 -0.01009 -0.01010 0.89433 D63 -0.43306 0.00001 0.00000 0.00861 0.00862 -0.42444 D64 -0.07785 0.00001 0.00000 0.01133 0.01133 -0.06653 D65 1.59148 0.00001 0.00000 0.00520 0.00519 1.59667 D66 -1.19555 0.00000 0.00000 0.00360 0.00361 -1.19194 D67 -0.85407 0.00001 0.00000 0.00669 0.00671 -0.84736 D68 -0.49885 0.00001 0.00000 0.00940 0.00941 -0.48944 D69 1.17048 0.00001 0.00000 0.00327 0.00328 1.17376 D70 -1.61656 0.00000 0.00000 0.00167 0.00169 -1.61486 D71 -0.41364 0.00001 0.00000 0.01303 0.01304 -0.40060 D72 -0.05843 0.00002 0.00000 0.01575 0.01575 -0.04269 D73 1.61090 0.00001 0.00000 0.00962 0.00961 1.62052 D74 -1.17613 0.00000 0.00000 0.00802 0.00803 -1.16810 D75 1.38691 0.00001 0.00000 0.00733 0.00733 1.39424 D76 1.74212 0.00001 0.00000 0.01004 0.01003 1.75215 D77 -2.87173 0.00001 0.00000 0.00391 0.00390 -2.86783 D78 0.62442 0.00000 0.00000 0.00231 0.00232 0.62674 D79 -2.34032 0.00000 0.00000 0.00718 0.00720 -2.33313 D80 -1.98511 0.00000 0.00000 0.00990 0.00990 -1.97521 D81 -0.31578 0.00000 0.00000 0.00377 0.00377 -0.31201 D82 -3.10281 -0.00001 0.00000 0.00217 0.00218 -3.10063 D83 0.40968 0.00003 0.00000 0.01299 0.01296 0.42264 D84 2.33838 0.00002 0.00000 0.00391 0.00388 2.34226 D85 -1.38986 0.00003 0.00000 0.00873 0.00871 -1.38115 D86 1.17285 0.00003 0.00000 0.01464 0.01462 1.18746 D87 3.10155 0.00002 0.00000 0.00555 0.00553 3.10708 D88 -0.62669 0.00003 0.00000 0.01038 0.01036 -0.61633 D89 -1.61413 0.00002 0.00000 0.01278 0.01278 -1.60136 D90 0.31457 0.00001 0.00000 0.00370 0.00369 0.31826 D91 2.86951 0.00002 0.00000 0.00852 0.00852 2.87804 D92 -0.85752 -0.00003 0.00000 -0.00123 -0.00113 -0.85865 D93 -0.55940 -0.00002 0.00000 0.01269 0.01271 -0.54669 D94 1.38735 -0.00004 0.00000 -0.00210 -0.00207 1.38528 D95 -2.31199 -0.00003 0.00000 0.00296 0.00300 -2.30900 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021227 0.001800 NO RMS Displacement 0.005330 0.001200 NO Predicted change in Energy=-1.497260D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668664 1.782749 2.131100 2 1 0 -1.646301 0.875653 2.706268 3 1 0 -2.612090 2.298514 2.169344 4 6 0 -0.499558 2.522868 1.999653 5 1 0 -0.575780 3.536858 1.648348 6 6 0 0.729041 1.885204 1.901806 7 1 0 1.617384 2.477497 1.769752 8 1 0 0.889099 0.980254 2.457710 9 6 0 -1.805801 0.894227 0.320147 10 1 0 -1.979213 1.793722 -0.240576 11 1 0 -2.687310 0.293525 0.460962 12 6 0 -0.571186 0.265012 0.215467 13 1 0 -0.485615 -0.749626 0.562781 14 6 0 0.591251 1.013089 0.081996 15 1 0 1.539027 0.505590 0.034863 16 1 0 0.556291 1.924560 -0.485760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074311 0.000000 3 H 1.075885 1.801547 0.000000 4 C 1.389915 2.127826 2.131178 0.000000 5 H 2.122343 3.057322 2.439567 1.075825 0.000000 6 C 2.410822 2.703443 3.377212 1.387677 2.120085 7 H 3.378070 3.754278 4.252076 2.129872 2.438638 8 H 2.700523 2.549701 3.752238 2.125522 3.055677 9 C 2.021838 2.391519 2.457978 2.679456 3.203212 10 H 2.391946 3.104444 2.542255 2.782024 2.928511 11 H 2.458615 2.542434 2.635186 3.481924 4.048166 12 C 2.679111 2.780800 3.481099 2.878604 3.571854 13 H 3.205020 2.929721 4.048963 3.574075 4.422729 14 C 3.146175 3.451424 4.033699 2.673332 3.191368 15 H 4.039137 4.173688 5.000236 3.476441 4.032906 16 H 3.437803 4.017544 4.150669 2.765875 2.904394 6 7 8 9 10 6 C 0.000000 7 H 1.075826 0.000000 8 H 1.074050 1.801505 0.000000 9 C 3.147873 4.040581 3.440794 0.000000 10 H 3.454390 4.176658 4.021156 1.074045 0.000000 11 H 4.034963 5.001305 4.153228 1.075979 1.801152 12 C 2.675697 3.478610 2.769776 1.389656 2.127785 13 H 3.195420 4.036546 2.910856 2.122267 3.056933 14 C 2.022691 2.458853 2.394537 2.411784 2.705684 15 H 2.458636 2.627622 2.553018 3.379394 3.756750 16 H 2.394131 2.553232 3.109098 2.700101 2.550689 11 12 13 14 15 11 H 0.000000 12 C 2.130507 0.000000 13 H 2.438440 1.075844 0.000000 14 C 3.377920 1.388774 2.120839 0.000000 15 H 4.253053 2.131548 2.439968 1.076131 0.000000 16 H 3.752000 2.125329 3.055532 1.074407 1.802858 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965026 1.217055 0.252685 2 1 0 0.812499 1.290406 1.313581 3 1 0 1.276829 2.138784 -0.206361 4 6 0 1.411532 0.013119 -0.279322 5 1 0 1.800206 0.012866 -1.282483 6 6 0 0.991175 -1.193608 0.261748 7 1 0 1.325514 -2.112965 -0.185914 8 1 0 0.833100 -1.259198 1.322074 9 6 0 -0.992618 1.195834 -0.252296 10 1 0 -0.842483 1.274393 -1.312890 11 1 0 -1.325404 2.109649 0.208057 12 6 0 -1.412327 -0.017916 0.278551 13 1 0 -1.803927 -0.027351 1.280549 14 6 0 -0.962553 -1.215745 -0.261451 15 1 0 -1.275477 -2.143054 0.186025 16 1 0 -0.802265 -1.275962 -1.322126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927134 4.0315519 2.4722656 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 231.7686821947 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) = -231.619309993 A.U. after 11 cycles Convg = 0.5994D-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 0.000192149 -0.000219318 -0.000544443 2 1 0.000046118 0.000159386 0.000138703 3 1 -0.000010771 0.000075503 0.000025980 4 6 -0.001191132 0.000130873 0.000425489 5 1 -0.000065832 0.000041250 0.000131839 6 6 0.000694684 -0.000157938 -0.000070281 7 1 0.000030638 0.000072577 -0.000160126 8 1 0.000132744 -0.000054516 0.000082202 9 6 0.000118993 0.000114955 0.000517969 10 1 0.000062012 0.000090287 -0.000156238 11 1 0.000007425 -0.000026142 -0.000035054 12 6 0.000026135 -0.000083632 -0.000125466 13 1 -0.000100313 0.000002435 0.000009470 14 6 -0.000112648 -0.000022954 -0.000291996 15 1 -0.000204118 0.000020844 0.000022287 16 1 0.000373917 -0.000143609 0.000029665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191132 RMS 0.000262867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000588470 RMS 0.000067593 Search for a saddle point. Step number 12 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 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02907 0.00204 0.00607 0.00728 0.00883 Eigenvalues --- 0.00965 0.01124 0.01148 0.01201 0.01311 Eigenvalues --- 0.01351 0.01408 0.01453 0.01543 0.01734 Eigenvalues --- 0.01941 0.01974 0.02112 0.02317 0.02846 Eigenvalues --- 0.03951 0.04928 0.05163 0.06135 0.06545 Eigenvalues --- 0.07024 0.07933 0.09601 0.19957 0.23327 Eigenvalues --- 0.25278 0.27255 0.29534 0.29917 0.30796 Eigenvalues --- 0.32700 0.32930 0.33413 0.34394 0.37789 Eigenvalues --- 0.40459 0.40487 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.32599 0.29138 -0.23979 0.23275 -0.17779 D13 R21 D82 R23 R7 1 -0.14434 0.14211 -0.13929 0.13047 -0.12945 RFO step: Lambda0=2.623782226D-07 Lambda=-2.52193584D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00444406 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00001413 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03015 -0.00003 0.00000 -0.00013 -0.00013 2.03003 R2 2.03313 0.00004 0.00000 0.00020 0.00021 2.03334 R3 2.62656 -0.00022 0.00000 -0.00139 -0.00138 2.62518 R4 3.82072 -0.00008 0.00000 -0.00241 -0.00241 3.81831 R5 4.52012 0.00000 0.00000 0.00075 0.00075 4.52087 R6 4.64611 -0.00003 0.00000 -0.00267 -0.00267 4.64344 R7 4.51932 -0.00002 0.00000 0.00176 0.00177 4.52108 R8 4.64490 -0.00001 0.00000 -0.00125 -0.00125 4.64365 R9 2.03302 0.00000 0.00000 0.00005 0.00005 2.03306 R10 2.62233 0.00059 0.00000 0.00315 0.00320 2.62552 R11 5.06344 -0.00014 0.00000 -0.00485 -0.00486 5.05858 R12 5.25726 -0.00008 0.00000 -0.00907 -0.00907 5.24819 R13 5.43977 0.00010 0.00000 0.00079 0.00077 5.44055 R14 5.22675 0.00025 0.00000 0.02070 0.02068 5.24743 R15 2.03302 0.00004 0.00000 0.00027 0.00029 2.03331 R16 2.02966 0.00006 0.00000 0.00037 0.00039 2.03005 R17 5.05633 0.00002 0.00000 0.00176 0.00172 5.05806 R18 3.82233 0.00002 0.00000 -0.00428 -0.00430 3.81803 R19 4.64615 -0.00007 0.00000 -0.00288 -0.00288 4.64327 R20 4.52425 -0.00003 0.00000 -0.00348 -0.00349 4.52076 R21 4.64656 0.00003 0.00000 -0.00344 -0.00344 4.64312 R22 5.23412 0.00005 0.00000 0.01278 0.01278 5.24690 R23 4.52502 0.00007 0.00000 -0.00433 -0.00432 4.52070 R24 2.02965 0.00010 0.00000 0.00034 0.00034 2.02999 R25 2.03330 0.00002 0.00000 0.00004 0.00004 2.03334 R26 2.62607 0.00000 0.00000 -0.00084 -0.00082 2.62525 R27 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R28 2.62440 0.00002 0.00000 0.00095 0.00098 2.62539 R29 2.03359 -0.00012 0.00000 -0.00032 -0.00031 2.03329 R30 2.03033 -0.00009 0.00000 -0.00032 -0.00031 2.03003 A1 1.98667 0.00003 0.00000 -0.00011 -0.00012 1.98656 A2 2.07457 -0.00004 0.00000 0.00002 0.00002 2.07459 A3 2.13817 0.00007 0.00000 0.00280 0.00279 2.14096 A4 1.43122 0.00005 0.00000 0.00441 0.00441 1.43563 A5 2.07793 -0.00004 0.00000 -0.00087 -0.00087 2.07705 A6 1.48991 0.00001 0.00000 0.00298 0.00298 1.49289 A7 1.52199 0.00002 0.00000 -0.00193 -0.00193 1.52006 A8 2.22282 0.00005 0.00000 -0.00046 -0.00049 2.22233 A9 0.76041 0.00003 0.00000 0.00035 0.00035 0.76076 A10 2.06369 0.00000 0.00000 -0.00084 -0.00084 2.06285 A11 2.10214 -0.00002 0.00000 0.00107 0.00105 2.10318 A12 1.18102 0.00000 0.00000 -0.00179 -0.00179 1.17924 A13 1.86595 0.00000 0.00000 0.00055 0.00053 1.86648 A14 2.06327 0.00001 0.00000 -0.00050 -0.00048 2.06279 A15 1.91099 0.00002 0.00000 -0.00110 -0.00111 1.90988 A16 1.51717 -0.00001 0.00000 -0.00167 -0.00166 1.51550 A17 2.13544 0.00002 0.00000 0.00234 0.00233 2.13777 A18 1.50825 0.00006 0.00000 0.00687 0.00687 1.51512 A19 1.67912 -0.00005 0.00000 0.00019 0.00017 1.67929 A20 1.86887 -0.00006 0.00000 -0.00251 -0.00254 1.86632 A21 1.03720 0.00000 0.00000 0.00045 0.00046 1.03766 A22 0.77000 0.00001 0.00000 0.00034 0.00035 0.77035 A23 0.95543 0.00001 0.00000 0.00112 0.00112 0.95655 A24 0.77112 -0.00002 0.00000 -0.00067 -0.00066 0.77046 A25 2.07915 0.00002 0.00000 -0.00201 -0.00201 2.07715 A26 2.07444 -0.00002 0.00000 0.00028 0.00030 2.07473 A27 1.77343 -0.00005 0.00000 0.00418 0.00415 1.77759 A28 2.21814 -0.00007 0.00000 0.00417 0.00410 2.22224 A29 1.98706 0.00002 0.00000 -0.00052 -0.00054 1.98652 A30 2.28798 -0.00001 0.00000 -0.00033 -0.00036 2.28762 A31 1.51446 0.00003 0.00000 0.00517 0.00519 1.51964 A32 1.49886 -0.00003 0.00000 -0.00589 -0.00587 1.49299 A33 1.44158 0.00001 0.00000 -0.00582 -0.00580 1.43578 A34 2.14214 -0.00001 0.00000 -0.00115 -0.00121 2.14093 A35 0.85230 -0.00002 0.00000 -0.00061 -0.00060 0.85170 A36 0.85843 0.00000 0.00000 0.00093 0.00095 0.85938 A37 0.76083 -0.00004 0.00000 -0.00007 -0.00007 0.76076 A38 1.77848 0.00006 0.00000 -0.00076 -0.00078 1.77770 A39 0.76076 0.00001 0.00000 -0.00004 -0.00004 0.76072 A40 0.85901 -0.00005 0.00000 0.00016 0.00016 0.85917 A41 2.13905 0.00001 0.00000 0.00179 0.00178 2.14083 A42 1.49044 0.00003 0.00000 0.00235 0.00236 1.49279 A43 1.58318 0.00004 0.00000 -0.00342 -0.00342 1.57976 A44 0.85143 -0.00003 0.00000 0.00016 0.00017 0.85160 A45 1.43168 0.00001 0.00000 0.00384 0.00385 1.43553 A46 1.52253 0.00002 0.00000 -0.00259 -0.00258 1.51995 A47 2.22281 0.00007 0.00000 -0.00048 -0.00050 2.22231 A48 2.28723 -0.00002 0.00000 0.00026 0.00026 2.28749 A49 1.98625 0.00002 0.00000 0.00033 0.00032 1.98657 A50 2.07524 -0.00002 0.00000 -0.00049 -0.00048 2.07476 A51 2.07708 -0.00005 0.00000 -0.00009 -0.00008 2.07700 A52 0.77070 0.00010 0.00000 -0.00022 -0.00021 0.77049 A53 2.13846 0.00001 0.00000 -0.00075 -0.00076 2.13770 A54 1.17693 0.00009 0.00000 0.00221 0.00219 1.17912 A55 1.68110 0.00002 0.00000 -0.00152 -0.00153 1.67957 A56 1.90600 -0.00002 0.00000 0.00354 0.00353 1.90953 A57 1.86554 0.00003 0.00000 0.00095 0.00093 1.86647 A58 1.51102 -0.00003 0.00000 0.00403 0.00404 1.51507 A59 2.06391 -0.00001 0.00000 -0.00113 -0.00113 2.06278 A60 2.10248 0.00001 0.00000 0.00074 0.00073 2.10320 A61 2.06288 0.00001 0.00000 -0.00003 -0.00002 2.06286 A62 0.76013 0.00002 0.00000 0.00066 0.00066 0.76079 A63 2.21949 0.00000 0.00000 0.00272 0.00266 2.22216 A64 1.51415 0.00000 0.00000 0.00554 0.00557 1.51972 A65 1.44149 -0.00003 0.00000 -0.00570 -0.00568 1.43581 A66 1.49817 -0.00003 0.00000 -0.00513 -0.00510 1.49307 A67 2.14119 0.00000 0.00000 -0.00013 -0.00020 2.14099 A68 2.07987 -0.00003 0.00000 -0.00288 -0.00287 2.07700 A69 2.07205 0.00006 0.00000 0.00284 0.00285 2.07490 A70 1.98842 -0.00001 0.00000 -0.00191 -0.00193 1.98649 A71 1.28813 0.00004 0.00000 -0.00620 -0.00621 1.28191 D1 -2.87224 0.00008 0.00000 0.00167 0.00166 -2.87058 D2 0.62279 0.00012 0.00000 0.00262 0.00262 0.62541 D3 1.38896 0.00006 0.00000 -0.00048 -0.00048 1.38848 D4 1.75088 0.00001 0.00000 -0.00651 -0.00651 1.74437 D5 -0.31518 -0.00001 0.00000 -0.00015 -0.00015 -0.31533 D6 -3.10333 0.00003 0.00000 0.00080 0.00081 -3.10252 D7 -2.33716 -0.00003 0.00000 -0.00230 -0.00229 -2.33945 D8 -1.97524 -0.00009 0.00000 -0.00833 -0.00833 -1.98357 D9 1.61738 0.00002 0.00000 -0.00443 -0.00444 1.61294 D10 -1.17077 0.00006 0.00000 -0.00348 -0.00348 -1.17425 D11 -0.40461 0.00000 0.00000 -0.00658 -0.00658 -0.41118 D12 -0.04268 -0.00005 0.00000 -0.01261 -0.01261 -0.05530 D13 3.10842 -0.00008 0.00000 -0.00565 -0.00567 3.10275 D14 -0.61485 -0.00002 0.00000 -0.00999 -0.01000 -0.62485 D15 1.20283 -0.00004 0.00000 -0.00778 -0.00779 1.19504 D16 1.19023 -0.00008 0.00000 -0.01511 -0.01513 1.17510 D17 0.32018 -0.00004 0.00000 -0.00463 -0.00464 0.31554 D18 2.88010 0.00002 0.00000 -0.00897 -0.00897 2.87113 D19 -1.58541 -0.00001 0.00000 -0.00677 -0.00676 -1.59217 D20 -1.59800 -0.00004 0.00000 -0.01409 -0.01410 -1.61211 D21 2.34575 -0.00005 0.00000 -0.00602 -0.00604 2.33970 D22 -1.37753 0.00002 0.00000 -0.01036 -0.01037 -1.38789 D23 0.44016 -0.00001 0.00000 -0.00816 -0.00816 0.43199 D24 0.42756 -0.00005 0.00000 -0.01548 -0.01551 0.41205 D25 1.99236 -0.00008 0.00000 -0.00824 -0.00824 1.98412 D26 -1.73091 -0.00001 0.00000 -0.01258 -0.01257 -1.74348 D27 0.08677 -0.00004 0.00000 -0.01037 -0.01036 0.07641 D28 0.07417 -0.00008 0.00000 -0.01770 -0.01771 0.05647 D29 -2.46331 -0.00001 0.00000 0.00086 0.00086 -2.46245 D30 -1.43472 0.00004 0.00000 0.00065 0.00065 -1.43407 D31 -1.99369 0.00002 0.00000 0.00955 0.00954 -1.98414 D32 1.67507 0.00000 0.00000 0.00172 0.00171 1.67679 D33 2.70366 0.00005 0.00000 0.00151 0.00150 2.70516 D34 2.14469 0.00003 0.00000 0.01041 0.01040 2.15509 D35 2.53925 -0.00008 0.00000 -0.00900 -0.00899 2.53026 D36 -2.71535 -0.00003 0.00000 -0.00921 -0.00920 -2.72456 D37 3.00886 -0.00005 0.00000 -0.00031 -0.00030 3.00856 D38 0.90922 -0.00004 0.00000 -0.00605 -0.00605 0.90317 D39 -1.93878 -0.00007 0.00000 -0.00392 -0.00392 -1.94269 D40 -1.22885 0.00006 0.00000 0.00785 0.00785 -1.22100 D41 3.13470 0.00001 0.00000 0.00657 0.00656 3.14126 D42 2.42103 -0.00006 0.00000 -0.00150 -0.00150 2.41953 D43 3.13096 0.00006 0.00000 0.01027 0.01027 3.14123 D44 1.21132 0.00001 0.00000 0.00899 0.00898 1.22031 D45 -3.13101 -0.00010 0.00000 -0.01030 -0.01030 -3.14131 D46 -2.42108 0.00002 0.00000 0.00147 0.00147 -2.41961 D47 1.94247 -0.00003 0.00000 0.00019 0.00018 1.94265 D48 1.71040 -0.00013 0.00000 -0.01250 -0.01249 1.69791 D49 2.42033 -0.00001 0.00000 -0.00072 -0.00072 2.41961 D50 0.50070 -0.00006 0.00000 -0.00201 -0.00201 0.49869 D51 -1.12856 0.00009 0.00000 0.00883 0.00882 -1.11973 D52 3.08718 0.00007 0.00000 0.00751 0.00749 3.09467 D53 -1.18592 0.00005 0.00000 0.00133 0.00133 -1.18459 D54 -1.64672 0.00002 0.00000 0.00057 0.00056 -1.64615 D55 -0.63934 0.00003 0.00000 0.00032 0.00032 -0.63902 D56 -2.16798 0.00005 0.00000 0.01205 0.01203 -2.15595 D57 1.97050 0.00005 0.00000 0.01280 0.01278 1.98328 D58 -2.69992 0.00001 0.00000 -0.00498 -0.00497 -2.70490 D59 1.43856 0.00002 0.00000 -0.00423 -0.00422 1.43434 D60 -1.67137 -0.00003 0.00000 -0.00525 -0.00527 -1.67663 D61 2.46712 -0.00002 0.00000 -0.00451 -0.00451 2.46261 D62 0.89433 -0.00001 0.00000 0.00826 0.00825 0.90258 D63 -0.42444 0.00002 0.00000 -0.00696 -0.00696 -0.43140 D64 -0.06653 0.00003 0.00000 -0.00909 -0.00909 -0.07562 D65 1.59667 0.00001 0.00000 -0.00415 -0.00416 1.59252 D66 -1.19194 0.00000 0.00000 -0.00280 -0.00279 -1.19474 D67 -0.84736 0.00003 0.00000 -0.00524 -0.00523 -0.85259 D68 -0.48944 0.00004 0.00000 -0.00736 -0.00736 -0.49680 D69 1.17376 0.00003 0.00000 -0.00243 -0.00243 1.17133 D70 -1.61486 0.00002 0.00000 -0.00108 -0.00106 -1.61593 D71 -0.40060 0.00002 0.00000 -0.01052 -0.01051 -0.41111 D72 -0.04269 0.00002 0.00000 -0.01264 -0.01265 -0.05533 D73 1.62052 0.00001 0.00000 -0.00771 -0.00771 1.61280 D74 -1.16810 0.00000 0.00000 -0.00636 -0.00635 -1.17445 D75 1.39424 0.00006 0.00000 -0.00570 -0.00570 1.38854 D76 1.75215 0.00007 0.00000 -0.00783 -0.00783 1.74432 D77 -2.86783 0.00005 0.00000 -0.00289 -0.00290 -2.87073 D78 0.62674 0.00004 0.00000 -0.00154 -0.00154 0.62520 D79 -2.33313 -0.00002 0.00000 -0.00604 -0.00603 -2.33916 D80 -1.97521 -0.00002 0.00000 -0.00816 -0.00816 -1.98337 D81 -0.31201 -0.00003 0.00000 -0.00323 -0.00323 -0.31524 D82 -3.10063 -0.00004 0.00000 -0.00187 -0.00186 -3.10249 D83 0.42264 0.00006 0.00000 -0.01061 -0.01063 0.41201 D84 2.34226 0.00004 0.00000 -0.00269 -0.00271 2.33955 D85 -1.38115 0.00006 0.00000 -0.00690 -0.00692 -1.38807 D86 1.18746 0.00002 0.00000 -0.01219 -0.01220 1.17526 D87 3.10708 0.00000 0.00000 -0.00427 -0.00428 3.10280 D88 -0.61633 0.00002 0.00000 -0.00848 -0.00849 -0.62482 D89 -1.60136 0.00002 0.00000 -0.01061 -0.01062 -1.61198 D90 0.31826 -0.00001 0.00000 -0.00269 -0.00270 0.31556 D91 2.87804 0.00001 0.00000 -0.00690 -0.00691 2.87113 D92 -0.85865 -0.00010 0.00000 0.00066 0.00074 -0.85791 D93 -0.54669 -0.00014 0.00000 -0.01146 -0.01144 -0.55813 D94 1.38528 -0.00010 0.00000 0.00121 0.00124 1.38652 D95 -2.30900 -0.00009 0.00000 -0.00321 -0.00318 -2.31217 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.020098 0.001800 NO RMS Displacement 0.004443 0.001200 NO Predicted change in Energy=-1.256362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668934 1.778522 2.132466 2 1 0 -1.643324 0.870330 2.705642 3 1 0 -2.613405 2.292322 2.174287 4 6 0 -0.502806 2.522064 2.001600 5 1 0 -0.583462 3.536994 1.653943 6 6 0 0.729484 1.888772 1.897936 7 1 0 1.613571 2.486613 1.761164 8 1 0 0.897829 0.986845 2.456695 9 6 0 -1.805659 0.898278 0.318865 10 1 0 -1.974480 1.799899 -0.240189 11 1 0 -2.689445 0.300041 0.456014 12 6 0 -0.573307 0.265439 0.215153 13 1 0 -0.492319 -0.749449 0.562857 14 6 0 0.592677 1.009377 0.084094 15 1 0 1.537228 0.495803 0.041976 16 1 0 0.566926 1.917843 -0.488643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075995 1.801516 0.000000 4 C 1.389185 2.127130 2.130077 0.000000 5 H 2.121193 3.056220 2.437342 1.075851 0.000000 6 C 2.412378 2.705519 3.378480 1.389368 2.121319 7 H 3.378476 3.756565 4.251558 2.130286 2.437571 8 H 2.705577 2.555975 3.756699 2.127390 3.056452 9 C 2.020563 2.392454 2.457316 2.676883 3.199847 10 H 2.392344 3.106716 2.545663 2.777223 2.922356 11 H 2.457202 2.545668 2.632001 3.479599 4.043274 12 C 2.676922 2.777295 3.479722 2.879014 3.573975 13 H 3.199803 2.922332 4.043277 3.573918 4.424067 14 C 3.146792 3.448413 4.036560 2.676777 3.199465 15 H 4.036706 4.165489 5.000199 3.479597 4.042846 16 H 3.447998 4.023176 4.164845 2.776818 2.921594 6 7 8 9 10 6 C 0.000000 7 H 1.075979 0.000000 8 H 1.074256 1.801487 0.000000 9 C 3.146663 4.036603 3.447754 0.000000 10 H 3.448318 4.165466 4.022984 1.074227 0.000000 11 H 4.036369 5.000046 4.164488 1.076000 1.801512 12 C 2.676609 3.479397 2.776541 1.389220 2.127250 13 H 3.199289 4.042624 2.921275 2.121178 3.056282 14 C 2.020414 2.457034 2.392250 2.412358 2.705620 15 H 2.457112 2.631494 2.545746 3.378394 3.756645 16 H 2.392285 2.545702 3.106649 2.705686 2.556244 11 12 13 14 15 11 H 0.000000 12 C 2.130082 0.000000 13 H 2.437254 1.075850 0.000000 14 C 3.378432 1.389294 2.121296 0.000000 15 H 4.251413 2.130121 2.437423 1.075969 0.000000 16 H 3.756808 2.127416 3.056484 1.074245 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978269 1.205340 0.256538 2 1 0 0.824475 1.277444 1.317268 3 1 0 1.302835 2.124526 -0.199004 4 6 0 1.412498 -0.001272 -0.277660 5 1 0 1.804419 -0.001831 -1.279585 6 6 0 0.975846 -1.207037 0.256950 7 1 0 1.298717 -2.127030 -0.198129 8 1 0 0.821367 -1.278529 1.317634 9 6 0 -0.976056 1.207060 -0.256571 10 1 0 -0.822021 1.279012 -1.317259 11 1 0 -1.298886 2.126808 0.199081 12 6 0 -1.412449 0.001208 0.277672 13 1 0 -1.804293 0.001439 1.279626 14 6 0 -0.978115 -1.205298 -0.256966 15 1 0 -1.302756 -2.124603 0.198221 16 1 0 -0.823816 -1.277232 -1.317635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906511 4.0336461 2.4716127 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 231.7584409150 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) = -231.619322438 A.U. after 11 cycles Convg = 0.6877D-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 -0.000012423 -0.000016334 0.000053299 2 1 -0.000017463 -0.000015804 -0.000024647 3 1 -0.000001295 -0.000008420 -0.000004297 4 6 0.000104125 0.000019293 -0.000020319 5 1 0.000004576 -0.000001794 -0.000008074 6 6 -0.000062154 -0.000004887 -0.000025867 7 1 0.000001658 0.000013676 0.000008742 8 1 -0.000001667 0.000014569 0.000002363 9 6 -0.000017887 -0.000019131 -0.000014136 10 1 -0.000003988 0.000014974 0.000008017 11 1 -0.000000742 0.000010150 -0.000004777 12 6 -0.000002257 -0.000001066 -0.000015910 13 1 0.000012365 0.000002820 0.000003417 14 6 -0.000007703 0.000007523 0.000048244 15 1 0.000018890 -0.000005915 -0.000001576 16 1 -0.000014037 -0.000009658 -0.000004480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104125 RMS 0.000023350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046477 RMS 0.000006513 Search for a saddle point. Step number 13 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02952 0.00217 0.00586 0.00697 0.00872 Eigenvalues --- 0.00965 0.01126 0.01150 0.01194 0.01310 Eigenvalues --- 0.01351 0.01439 0.01473 0.01537 0.01758 Eigenvalues --- 0.01953 0.02002 0.02121 0.02300 0.02853 Eigenvalues --- 0.03941 0.04921 0.05160 0.06144 0.06540 Eigenvalues --- 0.07050 0.07966 0.09594 0.20071 0.23356 Eigenvalues --- 0.25239 0.27245 0.29519 0.29923 0.30793 Eigenvalues --- 0.32711 0.32928 0.33407 0.34383 0.37804 Eigenvalues --- 0.40459 0.40487 Eigenvectors required to have negative eigenvalues: R4 R18 R8 R19 R6 1 -0.32545 0.29217 -0.23697 0.23209 -0.17846 D13 R21 D82 R5 R23 1 -0.14453 0.14197 -0.13668 -0.13197 0.12992 RFO step: Lambda0=2.139160555D-09 Lambda=-1.12113219D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023794 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62518 0.00004 0.00000 0.00024 0.00024 2.62542 R4 3.81831 0.00000 0.00000 -0.00031 -0.00031 3.81799 R5 4.52087 0.00000 0.00000 -0.00034 -0.00034 4.52054 R6 4.64344 0.00000 0.00000 0.00001 0.00001 4.64345 R7 4.52108 -0.00001 0.00000 -0.00060 -0.00060 4.52048 R8 4.64365 0.00000 0.00000 -0.00055 -0.00055 4.64310 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 2.62552 -0.00005 0.00000 -0.00023 -0.00023 2.62529 R11 5.05858 0.00002 0.00000 -0.00018 -0.00018 5.05839 R12 5.24819 0.00001 0.00000 -0.00077 -0.00077 5.24742 R13 5.44055 0.00000 0.00000 -0.00001 -0.00001 5.44054 R14 5.24743 -0.00002 0.00000 0.00022 0.00022 5.24765 R15 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R16 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R17 5.05806 0.00000 0.00000 0.00029 0.00029 5.05835 R18 3.81803 -0.00001 0.00000 -0.00003 -0.00003 3.81800 R19 4.64327 0.00000 0.00000 0.00002 0.00002 4.64329 R20 4.52076 0.00000 0.00000 -0.00013 -0.00013 4.52064 R21 4.64312 0.00000 0.00000 0.00011 0.00011 4.64323 R22 5.24690 0.00000 0.00000 0.00084 0.00084 5.24774 R23 4.52070 -0.00001 0.00000 0.00002 0.00002 4.52072 R24 2.02999 0.00001 0.00000 0.00001 0.00001 2.03001 R25 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R26 2.62525 0.00001 0.00000 0.00014 0.00014 2.62538 R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62539 -0.00001 0.00000 -0.00007 -0.00007 2.62532 R29 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 R30 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03000 A1 1.98656 -0.00001 0.00000 -0.00010 -0.00010 1.98646 A2 2.07459 0.00001 0.00000 0.00028 0.00028 2.07487 A3 2.14096 0.00000 0.00000 -0.00012 -0.00012 2.14084 A4 1.43563 -0.00001 0.00000 -0.00003 -0.00003 1.43560 A5 2.07705 0.00000 0.00000 0.00003 0.00003 2.07708 A6 1.49289 0.00000 0.00000 0.00000 0.00000 1.49289 A7 1.52006 0.00000 0.00000 -0.00034 -0.00034 1.51972 A8 2.22233 -0.00001 0.00000 -0.00005 -0.00005 2.22228 A9 0.76076 0.00000 0.00000 0.00000 0.00000 0.76076 A10 2.06285 0.00000 0.00000 -0.00006 -0.00006 2.06279 A11 2.10318 0.00000 0.00000 -0.00006 -0.00006 2.10313 A12 1.17924 0.00000 0.00000 -0.00018 -0.00018 1.17906 A13 1.86648 0.00000 0.00000 -0.00013 -0.00013 1.86636 A14 2.06279 0.00000 0.00000 0.00007 0.00007 2.06287 A15 1.90988 0.00000 0.00000 -0.00030 -0.00030 1.90958 A16 1.51550 0.00000 0.00000 -0.00035 -0.00035 1.51515 A17 2.13777 0.00000 0.00000 -0.00009 -0.00009 2.13768 A18 1.51512 0.00000 0.00000 0.00016 0.00016 1.51528 A19 1.67929 0.00000 0.00000 0.00016 0.00016 1.67945 A20 1.86632 0.00001 0.00000 0.00009 0.00009 1.86642 A21 1.03766 0.00000 0.00000 -0.00006 -0.00006 1.03760 A22 0.77035 0.00000 0.00000 0.00009 0.00009 0.77043 A23 0.95655 0.00000 0.00000 -0.00001 -0.00001 0.95654 A24 0.77046 0.00000 0.00000 -0.00007 -0.00007 0.77039 A25 2.07715 -0.00001 0.00000 -0.00010 -0.00010 2.07705 A26 2.07473 0.00000 0.00000 -0.00001 -0.00001 2.07473 A27 1.77759 0.00001 0.00000 0.00009 0.00009 1.77767 A28 2.22224 0.00001 0.00000 0.00009 0.00009 2.22233 A29 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A30 2.28762 0.00000 0.00000 -0.00001 -0.00001 2.28760 A31 1.51964 0.00000 0.00000 0.00020 0.00020 1.51984 A32 1.49299 0.00000 0.00000 -0.00007 -0.00007 1.49291 A33 1.43578 0.00000 0.00000 -0.00010 -0.00010 1.43568 A34 2.14093 0.00000 0.00000 0.00003 0.00003 2.14096 A35 0.85170 0.00000 0.00000 -0.00003 -0.00003 0.85168 A36 0.85938 0.00000 0.00000 -0.00009 -0.00009 0.85929 A37 0.76076 0.00000 0.00000 0.00002 0.00002 0.76078 A38 1.77770 -0.00001 0.00000 -0.00014 -0.00014 1.77757 A39 0.76072 0.00000 0.00000 0.00007 0.00007 0.76080 A40 0.85917 0.00001 0.00000 0.00019 0.00019 0.85936 A41 2.14083 0.00000 0.00000 0.00006 0.00006 2.14089 A42 1.49279 0.00000 0.00000 0.00026 0.00026 1.49306 A43 1.57976 0.00000 0.00000 -0.00028 -0.00028 1.57949 A44 0.85160 0.00001 0.00000 0.00012 0.00012 0.85172 A45 1.43553 0.00000 0.00000 0.00010 0.00010 1.43563 A46 1.51995 0.00000 0.00000 -0.00006 -0.00006 1.51989 A47 2.22231 -0.00001 0.00000 -0.00006 -0.00006 2.22225 A48 2.28749 0.00001 0.00000 0.00028 0.00028 2.28777 A49 1.98657 0.00000 0.00000 -0.00008 -0.00008 1.98649 A50 2.07476 0.00000 0.00000 0.00004 0.00004 2.07480 A51 2.07700 0.00001 0.00000 0.00004 0.00004 2.07704 A52 0.77049 -0.00001 0.00000 -0.00010 -0.00010 0.77038 A53 2.13770 0.00000 0.00000 0.00003 0.00003 2.13772 A54 1.17912 -0.00001 0.00000 0.00000 0.00000 1.17912 A55 1.67957 0.00000 0.00000 -0.00013 -0.00013 1.67944 A56 1.90953 0.00000 0.00000 0.00018 0.00018 1.90971 A57 1.86647 0.00000 0.00000 -0.00005 -0.00005 1.86642 A58 1.51507 0.00000 0.00000 0.00023 0.00023 1.51530 A59 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A60 2.10320 0.00000 0.00000 -0.00003 -0.00003 2.10318 A61 2.06286 0.00000 0.00000 -0.00005 -0.00005 2.06281 A62 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76078 A63 2.22216 0.00000 0.00000 0.00017 0.00017 2.22233 A64 1.51972 0.00000 0.00000 0.00016 0.00016 1.51988 A65 1.43581 0.00000 0.00000 -0.00017 -0.00017 1.43564 A66 1.49307 0.00000 0.00000 -0.00011 -0.00011 1.49295 A67 2.14099 0.00000 0.00000 -0.00009 -0.00009 2.14091 A68 2.07700 0.00000 0.00000 0.00006 0.00006 2.07705 A69 2.07490 0.00000 0.00000 -0.00018 -0.00018 2.07472 A70 1.98649 0.00000 0.00000 0.00003 0.00003 1.98652 A71 1.28191 -0.00001 0.00000 -0.00011 -0.00011 1.28180 D1 -2.87058 -0.00001 0.00000 -0.00055 -0.00055 -2.87113 D2 0.62541 -0.00001 0.00000 -0.00044 -0.00044 0.62498 D3 1.38848 -0.00001 0.00000 -0.00039 -0.00039 1.38809 D4 1.74437 -0.00001 0.00000 -0.00065 -0.00065 1.74372 D5 -0.31533 0.00000 0.00000 -0.00020 -0.00020 -0.31553 D6 -3.10252 0.00000 0.00000 -0.00008 -0.00008 -3.10260 D7 -2.33945 0.00000 0.00000 -0.00003 -0.00003 -2.33948 D8 -1.98357 0.00000 0.00000 -0.00029 -0.00029 -1.98386 D9 1.61294 -0.00001 0.00000 -0.00072 -0.00072 1.61222 D10 -1.17425 -0.00001 0.00000 -0.00061 -0.00061 -1.17486 D11 -0.41118 0.00000 0.00000 -0.00056 -0.00056 -0.41174 D12 -0.05530 0.00000 0.00000 -0.00082 -0.00082 -0.05611 D13 3.10275 0.00000 0.00000 -0.00017 -0.00017 3.10257 D14 -0.62485 0.00000 0.00000 -0.00037 -0.00037 -0.62523 D15 1.19504 0.00000 0.00000 -0.00028 -0.00028 1.19476 D16 1.17510 0.00000 0.00000 -0.00046 -0.00046 1.17464 D17 0.31554 0.00000 0.00000 -0.00003 -0.00003 0.31551 D18 2.87113 -0.00001 0.00000 -0.00023 -0.00023 2.87090 D19 -1.59217 0.00000 0.00000 -0.00013 -0.00013 -1.59230 D20 -1.61211 0.00000 0.00000 -0.00032 -0.00032 -1.61242 D21 2.33970 0.00000 0.00000 -0.00026 -0.00026 2.33944 D22 -1.38789 -0.00001 0.00000 -0.00046 -0.00046 -1.38836 D23 0.43199 0.00000 0.00000 -0.00037 -0.00037 0.43163 D24 0.41205 0.00000 0.00000 -0.00055 -0.00055 0.41151 D25 1.98412 0.00000 0.00000 -0.00036 -0.00036 1.98375 D26 -1.74348 -0.00001 0.00000 -0.00056 -0.00056 -1.74405 D27 0.07641 0.00000 0.00000 -0.00047 -0.00047 0.07594 D28 0.05647 0.00000 0.00000 -0.00065 -0.00065 0.05582 D29 -2.46245 0.00000 0.00000 -0.00009 -0.00009 -2.46253 D30 -1.43407 0.00000 0.00000 -0.00013 -0.00013 -1.43421 D31 -1.98414 0.00000 0.00000 0.00058 0.00058 -1.98356 D32 1.67679 0.00000 0.00000 -0.00014 -0.00014 1.67665 D33 2.70516 -0.00001 0.00000 -0.00018 -0.00018 2.70497 D34 2.15509 0.00000 0.00000 0.00053 0.00053 2.15562 D35 2.53026 0.00001 0.00000 -0.00048 -0.00048 2.52978 D36 -2.72456 0.00000 0.00000 -0.00052 -0.00052 -2.72508 D37 3.00856 0.00000 0.00000 0.00019 0.00019 3.00875 D38 0.90317 0.00000 0.00000 -0.00039 -0.00039 0.90278 D39 -1.94269 0.00001 0.00000 0.00002 0.00002 -1.94267 D40 -1.22100 0.00000 0.00000 0.00034 0.00034 -1.22066 D41 3.14126 0.00000 0.00000 0.00040 0.00040 -3.14152 D42 2.41953 0.00000 0.00000 0.00017 0.00017 2.41970 D43 3.14123 -0.00001 0.00000 0.00049 0.00049 -3.14147 D44 1.22031 0.00000 0.00000 0.00055 0.00055 1.22086 D45 -3.14131 0.00001 0.00000 -0.00032 -0.00032 3.14156 D46 -2.41961 0.00000 0.00000 0.00000 0.00000 -2.41961 D47 1.94265 0.00000 0.00000 0.00006 0.00006 1.94271 D48 1.69791 0.00001 0.00000 -0.00030 -0.00030 1.69762 D49 2.41961 0.00000 0.00000 0.00002 0.00002 2.41963 D50 0.49869 0.00000 0.00000 0.00008 0.00008 0.49877 D51 -1.11973 0.00000 0.00000 0.00024 0.00024 -1.11950 D52 3.09467 0.00000 0.00000 0.00026 0.00026 3.09493 D53 -1.18459 0.00000 0.00000 -0.00019 -0.00019 -1.18479 D54 -1.64615 -0.00001 0.00000 -0.00028 -0.00028 -1.64643 D55 -0.63902 0.00000 0.00000 -0.00013 -0.00013 -0.63915 D56 -2.15595 0.00000 0.00000 0.00052 0.00052 -2.15543 D57 1.98328 0.00000 0.00000 0.00046 0.00046 1.98375 D58 -2.70490 0.00000 0.00000 -0.00013 -0.00013 -2.70503 D59 1.43434 0.00000 0.00000 -0.00019 -0.00019 1.43415 D60 -1.67663 0.00000 0.00000 -0.00004 -0.00004 -1.67667 D61 2.46261 0.00000 0.00000 -0.00010 -0.00010 2.46250 D62 0.90258 0.00000 0.00000 0.00030 0.00030 0.90288 D63 -0.43140 0.00000 0.00000 -0.00039 -0.00039 -0.43179 D64 -0.07562 0.00000 0.00000 -0.00050 -0.00050 -0.07612 D65 1.59252 0.00000 0.00000 -0.00024 -0.00024 1.59228 D66 -1.19474 0.00000 0.00000 -0.00016 -0.00016 -1.19490 D67 -0.85259 -0.00001 0.00000 -0.00040 -0.00040 -0.85298 D68 -0.49680 -0.00001 0.00000 -0.00051 -0.00051 -0.49731 D69 1.17133 -0.00001 0.00000 -0.00024 -0.00024 1.17109 D70 -1.61593 0.00000 0.00000 -0.00017 -0.00017 -1.61610 D71 -0.41111 0.00000 0.00000 -0.00065 -0.00065 -0.41176 D72 -0.05533 0.00000 0.00000 -0.00076 -0.00076 -0.05609 D73 1.61280 0.00000 0.00000 -0.00049 -0.00049 1.61231 D74 -1.17445 0.00000 0.00000 -0.00042 -0.00042 -1.17487 D75 1.38854 -0.00001 0.00000 -0.00050 -0.00050 1.38804 D76 1.74432 -0.00001 0.00000 -0.00062 -0.00062 1.74371 D77 -2.87073 -0.00001 0.00000 -0.00035 -0.00035 -2.87108 D78 0.62520 -0.00001 0.00000 -0.00028 -0.00028 0.62492 D79 -2.33916 0.00000 0.00000 -0.00054 -0.00054 -2.33970 D80 -1.98337 0.00000 0.00000 -0.00066 -0.00066 -1.98403 D81 -0.31524 0.00000 0.00000 -0.00039 -0.00039 -0.31563 D82 -3.10249 0.00000 0.00000 -0.00032 -0.00032 -3.10281 D83 0.41201 -0.00001 0.00000 -0.00048 -0.00048 0.41153 D84 2.33955 0.00000 0.00000 -0.00003 -0.00003 2.33952 D85 -1.38807 -0.00001 0.00000 -0.00020 -0.00020 -1.38826 D86 1.17526 -0.00001 0.00000 -0.00058 -0.00058 1.17468 D87 3.10280 0.00000 0.00000 -0.00013 -0.00013 3.10267 D88 -0.62482 -0.00001 0.00000 -0.00029 -0.00029 -0.62511 D89 -1.61198 0.00000 0.00000 -0.00052 -0.00052 -1.61250 D90 0.31556 0.00000 0.00000 -0.00007 -0.00007 0.31549 D91 2.87113 -0.00001 0.00000 -0.00024 -0.00024 2.87089 D92 -0.85791 0.00001 0.00000 0.00008 0.00008 -0.85783 D93 -0.55813 0.00001 0.00000 -0.00019 -0.00019 -0.55831 D94 1.38652 0.00001 0.00000 0.00013 0.00013 1.38665 D95 -2.31217 0.00001 0.00000 -0.00001 -0.00001 -2.31218 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-5.498718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(4,10) 2.7772 -DE/DX = 0.0 ! ! R13 R(4,12) 2.879 -DE/DX = 0.0 ! ! R14 R(4,16) 2.7768 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R21 R(7,14) 2.457 -DE/DX = 0.0 ! ! R22 R(8,12) 2.7765 -DE/DX = 0.0 ! ! R23 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8215 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8654 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.668 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2554 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0063 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5363 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.093 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.33 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5883 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1926 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.5035 -DE/DX = 0.0 ! ! A12 A(1,4,12) 67.5653 -DE/DX = 0.0 ! ! A13 A(1,4,16) 106.9416 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1892 -DE/DX = 0.0 ! ! A15 A(5,4,9) 109.4281 -DE/DX = 0.0 ! ! A16 A(5,4,10) 86.8319 -DE/DX = 0.0 ! ! A17 A(5,4,12) 122.4854 -DE/DX = 0.0 ! ! A18 A(5,4,16) 86.8102 -DE/DX = 0.0 ! ! A19 A(6,4,9) 96.2163 -DE/DX = 0.0 ! ! A20 A(6,4,10) 106.9325 -DE/DX = 0.0 ! ! A21 A(9,4,16) 59.4535 -DE/DX = 0.0 ! ! A22 A(10,4,12) 44.1376 -DE/DX = 0.0 ! ! A23 A(10,4,16) 54.8064 -DE/DX = 0.0 ! ! A24 A(12,4,16) 44.1442 -DE/DX = 0.0 ! ! A25 A(4,6,7) 119.0117 -DE/DX = 0.0 ! ! A26 A(4,6,8) 118.8734 -DE/DX = 0.0 ! ! A27 A(4,6,14) 101.8483 -DE/DX = 0.0 ! ! A28 A(4,6,15) 127.325 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.819 -DE/DX = 0.0 ! ! A30 A(7,6,12) 131.0708 -DE/DX = 0.0 ! ! A31 A(7,6,15) 87.069 -DE/DX = 0.0 ! ! A32 A(7,6,16) 85.5419 -DE/DX = 0.0 ! ! A33 A(8,6,15) 82.2641 -DE/DX = 0.0 ! ! A34 A(8,6,16) 122.6664 -DE/DX = 0.0 ! ! A35 A(12,6,15) 48.799 -DE/DX = 0.0 ! ! A36 A(12,6,16) 49.2391 -DE/DX = 0.0 ! ! A37 A(15,6,16) 43.5883 -DE/DX = 0.0 ! ! A38 A(1,9,12) 101.8549 -DE/DX = 0.0 ! ! A39 A(2,9,3) 43.5863 -DE/DX = 0.0 ! ! A40 A(2,9,4) 49.227 -DE/DX = 0.0 ! ! A41 A(2,9,10) 122.6604 -DE/DX = 0.0 ! ! A42 A(2,9,11) 85.5308 -DE/DX = 0.0 ! ! A43 A(2,9,12) 90.5137 -DE/DX = 0.0 ! ! A44 A(3,9,4) 48.7929 -DE/DX = 0.0 ! ! A45 A(3,9,10) 82.2497 -DE/DX = 0.0 ! ! A46 A(3,9,11) 87.0869 -DE/DX = 0.0 ! ! A47 A(3,9,12) 127.3289 -DE/DX = 0.0 ! ! A48 A(4,9,11) 131.0634 -DE/DX = 0.0 ! ! A49 A(10,9,11) 113.8222 -DE/DX = 0.0 ! ! A50 A(10,9,12) 118.8749 -DE/DX = 0.0 ! ! A51 A(11,9,12) 119.0034 -DE/DX = 0.0 ! ! A52 A(4,12,8) 44.1456 -DE/DX = 0.0 ! ! A53 A(4,12,13) 122.4809 -DE/DX = 0.0 ! ! A54 A(4,12,14) 67.5588 -DE/DX = 0.0 ! ! A55 A(6,12,9) 96.2322 -DE/DX = 0.0 ! ! A56 A(6,12,13) 109.408 -DE/DX = 0.0 ! ! A57 A(8,12,9) 106.941 -DE/DX = 0.0 ! ! A58 A(8,12,13) 86.8068 -DE/DX = 0.0 ! ! A59 A(9,12,13) 118.1884 -DE/DX = 0.0 ! ! A60 A(9,12,14) 120.5046 -DE/DX = 0.0 ! ! A61 A(13,12,14) 118.1932 -DE/DX = 0.0 ! ! A62 A(7,14,8) 43.5902 -DE/DX = 0.0 ! ! A63 A(7,14,12) 127.3202 -DE/DX = 0.0 ! ! A64 A(7,14,15) 87.0733 -DE/DX = 0.0 ! ! A65 A(7,14,16) 82.2658 -DE/DX = 0.0 ! ! A66 A(8,14,15) 85.5464 -DE/DX = 0.0 ! ! A67 A(8,14,16) 122.6698 -DE/DX = 0.0 ! ! A68 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A69 A(12,14,16) 118.8828 -DE/DX = 0.0 ! ! A70 A(15,14,16) 113.8176 -DE/DX = 0.0 ! ! A71 A(4,16,14) 73.4483 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4722 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8334 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 79.554 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) 99.9449 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -18.0671 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -177.7615 -DE/DX = 0.0 ! ! D7 D(3,1,4,12) -134.0409 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -113.65 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.4147 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.2797 -DE/DX = 0.0 ! ! D11 D(11,1,4,12) -23.5591 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -3.1682 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 177.7743 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -35.8013 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) 68.4706 -DE/DX = 0.0 ! ! D16 D(1,4,6,15) 67.3281 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 18.0792 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) 164.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -91.2245 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) -92.367 -DE/DX = 0.0 ! ! D21 D(9,4,6,7) 134.0552 -DE/DX = 0.0 ! ! D22 D(9,4,6,8) -79.5205 -DE/DX = 0.0 ! ! D23 D(9,4,6,14) 24.7515 -DE/DX = 0.0 ! ! D24 D(9,4,6,15) 23.609 -DE/DX = 0.0 ! ! D25 D(10,4,6,7) 113.6816 -DE/DX = 0.0 ! ! D26 D(10,4,6,8) -99.8941 -DE/DX = 0.0 ! ! D27 D(10,4,6,14) 4.3778 -DE/DX = 0.0 ! ! D28 D(10,4,6,15) 3.2353 -DE/DX = 0.0 ! ! D29 D(5,4,9,2) -141.0878 -DE/DX = 0.0 ! ! D30 D(5,4,9,3) -82.1664 -DE/DX = 0.0 ! ! D31 D(5,4,9,11) -113.6831 -DE/DX = 0.0 ! ! D32 D(6,4,9,2) 96.0728 -DE/DX = 0.0 ! ! D33 D(6,4,9,3) 154.9941 -DE/DX = 0.0 ! ! D34 D(6,4,9,11) 123.4774 -DE/DX = 0.0 ! ! D35 D(16,4,9,2) 144.973 -DE/DX = 0.0 ! ! D36 D(16,4,9,3) -156.1057 -DE/DX = 0.0 ! ! D37 D(16,4,9,11) 172.3777 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 51.7477 -DE/DX = 0.0 ! ! D39 D(1,4,12,8) -111.3082 -DE/DX = 0.0 ! ! D40 D(1,4,12,13) -69.958 -DE/DX = 0.0 ! ! D41 D(1,4,12,14) -180.0188 -DE/DX = 0.0 ! ! D42 D(5,4,12,8) 138.6291 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) -180.0207 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 69.9184 -DE/DX = 0.0 ! ! D45 D(10,4,12,8) 180.0165 -DE/DX = 0.0 ! ! D46 D(10,4,12,13) -138.6333 -DE/DX = 0.0 ! ! D47 D(10,4,12,14) 111.3059 -DE/DX = 0.0 ! ! D48 D(16,4,12,8) 97.2832 -DE/DX = 0.0 ! ! D49 D(16,4,12,13) 138.6335 -DE/DX = 0.0 ! ! D50 D(16,4,12,14) 28.5726 -DE/DX = 0.0 ! ! D51 D(1,4,16,14) -64.1559 -DE/DX = 0.0 ! ! D52 D(5,4,16,14) 177.3114 -DE/DX = 0.0 ! ! D53 D(9,4,16,14) -67.8722 -DE/DX = 0.0 ! ! D54 D(10,4,16,14) -94.3177 -DE/DX = 0.0 ! ! D55 D(12,4,16,14) -36.6132 -DE/DX = 0.0 ! ! D56 D(7,6,12,9) -123.527 -DE/DX = 0.0 ! ! D57 D(7,6,12,13) 113.6338 -DE/DX = 0.0 ! ! D58 D(15,6,12,9) -154.9791 -DE/DX = 0.0 ! ! D59 D(15,6,12,13) 82.1817 -DE/DX = 0.0 ! ! D60 D(16,6,12,9) -96.0639 -DE/DX = 0.0 ! ! D61 D(16,6,12,13) 141.0969 -DE/DX = 0.0 ! ! D62 D(6,8,12,14) 51.7139 -DE/DX = 0.0 ! ! D63 D(1,9,12,6) -24.7173 -DE/DX = 0.0 ! ! D64 D(1,9,12,8) -4.3324 -DE/DX = 0.0 ! ! D65 D(1,9,12,13) 91.2446 -DE/DX = 0.0 ! ! D66 D(1,9,12,14) -68.4534 -DE/DX = 0.0 ! ! D67 D(2,9,12,6) -48.8496 -DE/DX = 0.0 ! ! D68 D(2,9,12,8) -28.4648 -DE/DX = 0.0 ! ! D69 D(2,9,12,13) 67.1123 -DE/DX = 0.0 ! ! D70 D(2,9,12,14) -92.5858 -DE/DX = 0.0 ! ! D71 D(3,9,12,6) -23.5551 -DE/DX = 0.0 ! ! D72 D(3,9,12,8) -3.1702 -DE/DX = 0.0 ! ! D73 D(3,9,12,13) 92.4068 -DE/DX = 0.0 ! ! D74 D(3,9,12,14) -67.2912 -DE/DX = 0.0 ! ! D75 D(10,9,12,6) 79.5575 -DE/DX = 0.0 ! ! D76 D(10,9,12,8) 99.9423 -DE/DX = 0.0 ! ! D77 D(10,9,12,13) -164.4806 -DE/DX = 0.0 ! ! D78 D(10,9,12,14) 35.8214 -DE/DX = 0.0 ! ! D79 D(11,9,12,6) -134.0237 -DE/DX = 0.0 ! ! D80 D(11,9,12,8) -113.6389 -DE/DX = 0.0 ! ! D81 D(11,9,12,13) -18.0618 -DE/DX = 0.0 ! ! D82 D(11,9,12,14) -177.7598 -DE/DX = 0.0 ! ! D83 D(4,12,14,7) 23.6065 -DE/DX = 0.0 ! ! D84 D(4,12,14,15) 134.0465 -DE/DX = 0.0 ! ! D85 D(4,12,14,16) -79.5304 -DE/DX = 0.0 ! ! D86 D(9,12,14,7) 67.3376 -DE/DX = 0.0 ! ! D87 D(9,12,14,15) 177.7776 -DE/DX = 0.0 ! ! D88 D(9,12,14,16) -35.7993 -DE/DX = 0.0 ! ! D89 D(13,12,14,7) -92.3595 -DE/DX = 0.0 ! ! D90 D(13,12,14,15) 18.0805 -DE/DX = 0.0 ! ! D91 D(13,12,14,16) 164.5036 -DE/DX = 0.0 ! ! D92 D(7,14,16,4) -49.1548 -DE/DX = 0.0 ! ! D93 D(8,14,16,4) -31.9782 -DE/DX = 0.0 ! ! D94 D(12,14,16,4) 79.4418 -DE/DX = 0.0 ! ! D95 D(15,14,16,4) -132.4777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668934 1.778522 2.132466 2 1 0 -1.643324 0.870330 2.705642 3 1 0 -2.613405 2.292322 2.174287 4 6 0 -0.502806 2.522064 2.001600 5 1 0 -0.583462 3.536994 1.653943 6 6 0 0.729484 1.888772 1.897936 7 1 0 1.613571 2.486613 1.761164 8 1 0 0.897829 0.986845 2.456695 9 6 0 -1.805659 0.898278 0.318865 10 1 0 -1.974480 1.799899 -0.240189 11 1 0 -2.689445 0.300041 0.456014 12 6 0 -0.573307 0.265439 0.215153 13 1 0 -0.492319 -0.749449 0.562857 14 6 0 0.592677 1.009377 0.084094 15 1 0 1.537228 0.495803 0.041976 16 1 0 0.566926 1.917843 -0.488643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075995 1.801516 0.000000 4 C 1.389185 2.127130 2.130077 0.000000 5 H 2.121193 3.056220 2.437342 1.075851 0.000000 6 C 2.412378 2.705519 3.378480 1.389368 2.121319 7 H 3.378476 3.756565 4.251558 2.130286 2.437571 8 H 2.705577 2.555975 3.756699 2.127390 3.056452 9 C 2.020563 2.392454 2.457316 2.676883 3.199847 10 H 2.392344 3.106716 2.545663 2.777223 2.922356 11 H 2.457202 2.545668 2.632001 3.479599 4.043274 12 C 2.676922 2.777295 3.479722 2.879014 3.573975 13 H 3.199803 2.922332 4.043277 3.573918 4.424067 14 C 3.146792 3.448413 4.036560 2.676777 3.199465 15 H 4.036706 4.165489 5.000199 3.479597 4.042846 16 H 3.447998 4.023176 4.164845 2.776818 2.921594 6 7 8 9 10 6 C 0.000000 7 H 1.075979 0.000000 8 H 1.074256 1.801487 0.000000 9 C 3.146663 4.036603 3.447754 0.000000 10 H 3.448318 4.165466 4.022984 1.074227 0.000000 11 H 4.036369 5.000046 4.164488 1.076000 1.801512 12 C 2.676609 3.479397 2.776541 1.389220 2.127250 13 H 3.199289 4.042624 2.921275 2.121178 3.056282 14 C 2.020414 2.457034 2.392250 2.412358 2.705620 15 H 2.457112 2.631494 2.545746 3.378394 3.756645 16 H 2.392285 2.545702 3.106649 2.705686 2.556244 11 12 13 14 15 11 H 0.000000 12 C 2.130082 0.000000 13 H 2.437254 1.075850 0.000000 14 C 3.378432 1.389294 2.121296 0.000000 15 H 4.251413 2.130121 2.437423 1.075969 0.000000 16 H 3.756808 2.127416 3.056484 1.074245 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978269 1.205340 0.256538 2 1 0 0.824475 1.277444 1.317268 3 1 0 1.302835 2.124526 -0.199004 4 6 0 1.412498 -0.001272 -0.277660 5 1 0 1.804419 -0.001831 -1.279585 6 6 0 0.975846 -1.207037 0.256950 7 1 0 1.298717 -2.127030 -0.198129 8 1 0 0.821367 -1.278529 1.317634 9 6 0 -0.976056 1.207060 -0.256571 10 1 0 -0.822021 1.279012 -1.317259 11 1 0 -1.298886 2.126808 0.199081 12 6 0 -1.412449 0.001208 0.277672 13 1 0 -1.804293 0.001439 1.279626 14 6 0 -0.978115 -1.205298 -0.256966 15 1 0 -1.302756 -2.124603 0.198221 16 1 0 -0.823816 -1.277232 -1.317635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906511 4.0336461 2.4716127 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12133 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61267 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95838 2.00059 2.28242 2.30807 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373102 0.397094 0.387652 0.438467 -0.042382 -0.112842 2 H 0.397094 0.474406 -0.024076 -0.049756 0.002275 0.000552 3 H 0.387652 -0.024076 0.471762 -0.044492 -0.002380 0.003386 4 C 0.438467 -0.049756 -0.044492 5.303759 0.407687 0.438431 5 H -0.042382 0.002275 -0.002380 0.407687 0.468737 -0.042371 6 C -0.112842 0.000552 0.003386 0.438431 -0.042371 5.373117 7 H 0.003384 -0.000042 -0.000062 -0.044466 -0.002376 0.387634 8 H 0.000559 0.001856 -0.000042 -0.049724 0.002274 0.397072 9 C 0.093245 -0.020989 -0.010540 -0.055791 0.000218 -0.018453 10 H -0.020992 0.000958 -0.000563 -0.006384 0.000397 0.000460 11 H -0.010543 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055781 -0.006385 0.001083 -0.052661 0.000010 -0.055836 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C -0.018444 0.000460 0.000187 -0.055804 0.000215 0.093406 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010554 16 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021004 7 8 9 10 11 12 1 C 0.003384 0.000559 0.093245 -0.020992 -0.010543 -0.055781 2 H -0.000042 0.001856 -0.020989 0.000958 -0.000563 -0.006385 3 H -0.000062 -0.000042 -0.010540 -0.000563 -0.000292 0.001083 4 C -0.044466 -0.049724 -0.055791 -0.006384 0.001083 -0.052661 5 H -0.002376 0.002274 0.000218 0.000397 -0.000016 0.000010 6 C 0.387634 0.397072 -0.018453 0.000460 0.000187 -0.055836 7 H 0.471743 -0.024075 0.000187 -0.000011 0.000000 0.001084 8 H -0.024075 0.474407 0.000461 -0.000005 -0.000011 -0.006391 9 C 0.000187 0.000461 5.373100 0.397092 0.387646 0.438491 10 H -0.000011 -0.000005 0.397092 0.474378 -0.024075 -0.049735 11 H 0.000000 -0.000011 0.387646 -0.024075 0.471773 -0.044495 12 C 0.001084 -0.006391 0.438491 -0.049735 -0.044495 5.303758 13 H -0.000016 0.000398 -0.042383 0.002274 -0.002380 0.407696 14 C -0.010558 -0.021008 -0.112846 0.000553 0.003386 0.438405 15 H -0.000292 -0.000562 0.003386 -0.000042 -0.000062 -0.044488 16 H -0.000562 0.000959 0.000556 0.001854 -0.000042 -0.049708 13 14 15 16 1 C 0.000218 -0.018444 0.000187 0.000461 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055804 0.001083 -0.006387 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000215 0.093406 -0.010554 -0.021004 7 H -0.000016 -0.010558 -0.000292 -0.000562 8 H 0.000398 -0.021008 -0.000562 0.000959 9 C -0.042383 -0.112846 0.003386 0.000556 10 H 0.002274 0.000553 -0.000042 0.001854 11 H -0.002380 0.003386 -0.000062 -0.000042 12 C 0.407696 0.438405 -0.044488 -0.049708 13 H 0.468718 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373106 0.387639 0.397077 15 H -0.002378 0.387639 0.471762 -0.024076 16 H 0.002273 0.397077 -0.024076 0.474372 Mulliken atomic charges: 1 1 C -0.433384 2 H 0.223830 3 H 0.218404 4 C -0.225056 5 H 0.207327 6 C -0.433400 7 H 0.218427 8 H 0.223831 9 C -0.433380 10 H 0.223840 11 H 0.218404 12 C -0.225047 13 H 0.207339 14 C -0.433404 15 H 0.218423 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C -0.017729 6 C 0.008858 9 C 0.008865 12 C -0.017707 14 C 0.008863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3742 YY= -35.6421 ZZ= -36.8763 XY= 0.0086 XZ= -2.0252 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3221 ZZ= 2.0879 XY= 0.0086 XZ= -2.0252 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0026 ZZZ= 0.0000 XYY= 0.0003 XXY= -0.0003 XXZ= 0.0001 XZZ= -0.0005 YZZ= 0.0012 YYZ= -0.0008 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6488 YYYY= -308.2250 ZZZZ= -86.4963 XXXY= 0.0592 XXXZ= -13.2377 YYYX= 0.0186 YYYZ= 0.0120 ZZZX= -2.6529 ZZZY= 0.0031 XXYY= -111.4830 XXZZ= -73.4626 YYZZ= -68.8246 XXYZ= 0.0053 YYXZ= -4.0255 ZZXY= 0.0025 N-N= 2.317584409150D+02 E-N=-1.001857740875D+03 KE= 2.312267096981D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|KM1710|02-Dec-2012|0||# opt=(cal cfc,ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Requi red||0,1|C,-1.66893401,1.7785224688,2.1324664912|H,-1.6433244373,0.870 3295404,2.7056422253|H,-2.6134050316,2.2923223234,2.1742868017|C,-0.50 28061349,2.5220636137,2.0016003998|H,-0.5834619268,3.536994323,1.65394 27028|C,0.7294836723,1.8887722586,1.8979359192|H,1.6135710887,2.486613 4081,1.7611643652|H,0.8978287821,0.9868447182,2.4566951266|C,-1.805658 6037,0.8982779687,0.3188653263|H,-1.9744804097,1.7998990038,-0.2401888 391|H,-2.6894447095,0.3000409605,0.4560137715|C,-0.5733068749,0.265438 7735,0.2151527966|H,-0.4923189031,-0.7494487514,0.5628565165|C,0.59267 6887,1.00937684,0.0840943892|H,1.5372280531,0.4958031713,0.0419760064| H,0.5669257383,1.9178432794,-0.4886425194||Version=EM64W-G09RevC.01|St ate=1-A|HF=-231.6193224|RMSD=6.877e-009|RMSF=2.335e-005|Dipole=0.00015 82,-0.0000309,-0.0000554|Quadrupole=2.4352699,0.6860708,-3.1213407,-0. 1638877,-0.4313373,-2.5152133|PG=C01 [X(C6H10)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 02 18:19:33 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\M3\Allyl\KM_CH_OP2(2).chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.66893401,1.7785224688,2.1324664912 H,0,-1.6433244373,0.8703295404,2.7056422253 H,0,-2.6134050316,2.2923223234,2.1742868017 C,0,-0.5028061349,2.5220636137,2.0016003998 H,0,-0.5834619268,3.536994323,1.6539427028 C,0,0.7294836723,1.8887722586,1.8979359192 H,0,1.6135710887,2.4866134081,1.7611643652 H,0,0.8978287821,0.9868447182,2.4566951266 C,0,-1.8056586037,0.8982779687,0.3188653263 H,0,-1.9744804097,1.7998990038,-0.2401888391 H,0,-2.6894447095,0.3000409605,0.4560137715 C,0,-0.5733068749,0.2654387735,0.2151527966 H,0,-0.4923189031,-0.7494487514,0.5628565165 C,0,0.592676887,1.00937684,0.0840943892 H,0,1.5372280531,0.4958031713,0.0419760064 H,0,0.5669257383,1.9178432794,-0.4886425194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(2,9) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R11 R(4,9) 2.6769 calculate D2E/DX2 analytically ! ! R12 R(4,10) 2.7772 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R14 R(4,16) 2.7768 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(6,12) 2.6766 calculate D2E/DX2 analytically ! ! R18 R(6,14) 2.0204 calculate D2E/DX2 analytically ! ! R19 R(6,15) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R21 R(7,14) 2.457 calculate D2E/DX2 analytically ! ! R22 R(8,12) 2.7765 calculate D2E/DX2 analytically ! ! R23 R(8,14) 2.3922 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8215 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8654 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.668 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2554 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0063 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5363 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.093 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 127.33 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 43.5883 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.1926 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.5035 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 67.5653 calculate D2E/DX2 analytically ! ! A13 A(1,4,16) 106.9416 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1892 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 109.4281 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 86.8319 calculate D2E/DX2 analytically ! ! A17 A(5,4,12) 122.4854 calculate D2E/DX2 analytically ! ! A18 A(5,4,16) 86.8102 calculate D2E/DX2 analytically ! ! A19 A(6,4,9) 96.2163 calculate D2E/DX2 analytically ! ! A20 A(6,4,10) 106.9325 calculate D2E/DX2 analytically ! ! A21 A(9,4,16) 59.4535 calculate D2E/DX2 analytically ! ! A22 A(10,4,12) 44.1376 calculate D2E/DX2 analytically ! ! A23 A(10,4,16) 54.8064 calculate D2E/DX2 analytically ! ! A24 A(12,4,16) 44.1442 calculate D2E/DX2 analytically ! ! A25 A(4,6,7) 119.0117 calculate D2E/DX2 analytically ! ! A26 A(4,6,8) 118.8734 calculate D2E/DX2 analytically ! ! A27 A(4,6,14) 101.8483 calculate D2E/DX2 analytically ! ! A28 A(4,6,15) 127.325 calculate D2E/DX2 analytically ! ! A29 A(7,6,8) 113.819 calculate D2E/DX2 analytically ! ! A30 A(7,6,12) 131.0708 calculate D2E/DX2 analytically ! ! A31 A(7,6,15) 87.069 calculate D2E/DX2 analytically ! ! A32 A(7,6,16) 85.5419 calculate D2E/DX2 analytically ! ! A33 A(8,6,15) 82.2641 calculate D2E/DX2 analytically ! ! A34 A(8,6,16) 122.6664 calculate D2E/DX2 analytically ! ! A35 A(12,6,15) 48.799 calculate D2E/DX2 analytically ! ! A36 A(12,6,16) 49.2391 calculate D2E/DX2 analytically ! ! A37 A(15,6,16) 43.5883 calculate D2E/DX2 analytically ! ! A38 A(1,9,12) 101.8549 calculate D2E/DX2 analytically ! ! A39 A(2,9,3) 43.5863 calculate D2E/DX2 analytically ! ! A40 A(2,9,4) 49.227 calculate D2E/DX2 analytically ! ! A41 A(2,9,10) 122.6604 calculate D2E/DX2 analytically ! ! A42 A(2,9,11) 85.5308 calculate D2E/DX2 analytically ! ! A43 A(2,9,12) 90.5137 calculate D2E/DX2 analytically ! ! A44 A(3,9,4) 48.7929 calculate D2E/DX2 analytically ! ! A45 A(3,9,10) 82.2497 calculate D2E/DX2 analytically ! ! A46 A(3,9,11) 87.0869 calculate D2E/DX2 analytically ! ! A47 A(3,9,12) 127.3289 calculate D2E/DX2 analytically ! ! A48 A(4,9,11) 131.0634 calculate D2E/DX2 analytically ! ! A49 A(10,9,11) 113.8222 calculate D2E/DX2 analytically ! ! A50 A(10,9,12) 118.8749 calculate D2E/DX2 analytically ! ! A51 A(11,9,12) 119.0034 calculate D2E/DX2 analytically ! ! A52 A(4,12,8) 44.1456 calculate D2E/DX2 analytically ! ! A53 A(4,12,13) 122.4809 calculate D2E/DX2 analytically ! ! A54 A(4,12,14) 67.5588 calculate D2E/DX2 analytically ! ! A55 A(6,12,9) 96.2322 calculate D2E/DX2 analytically ! ! A56 A(6,12,13) 109.408 calculate D2E/DX2 analytically ! ! A57 A(8,12,9) 106.941 calculate D2E/DX2 analytically ! ! A58 A(8,12,13) 86.8068 calculate D2E/DX2 analytically ! ! A59 A(9,12,13) 118.1884 calculate D2E/DX2 analytically ! ! A60 A(9,12,14) 120.5046 calculate D2E/DX2 analytically ! ! A61 A(13,12,14) 118.1932 calculate D2E/DX2 analytically ! ! A62 A(7,14,8) 43.5902 calculate D2E/DX2 analytically ! ! A63 A(7,14,12) 127.3202 calculate D2E/DX2 analytically ! ! A64 A(7,14,15) 87.0733 calculate D2E/DX2 analytically ! ! A65 A(7,14,16) 82.2658 calculate D2E/DX2 analytically ! ! A66 A(8,14,15) 85.5464 calculate D2E/DX2 analytically ! ! A67 A(8,14,16) 122.6698 calculate D2E/DX2 analytically ! ! A68 A(12,14,15) 119.0032 calculate D2E/DX2 analytically ! ! A69 A(12,14,16) 118.8828 calculate D2E/DX2 analytically ! ! A70 A(15,14,16) 113.8176 calculate D2E/DX2 analytically ! ! A71 A(4,16,14) 73.4483 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4722 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8334 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 79.554 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) 99.9449 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -18.0671 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -177.7615 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,12) -134.0409 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) -113.65 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 92.4147 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -67.2797 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,12) -23.5591 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,16) -3.1682 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 177.7743 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -35.8013 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,14) 68.4706 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,15) 67.3281 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) 18.0792 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,8) 164.5036 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -91.2245 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,15) -92.367 calculate D2E/DX2 analytically ! ! D21 D(9,4,6,7) 134.0552 calculate D2E/DX2 analytically ! ! D22 D(9,4,6,8) -79.5205 calculate D2E/DX2 analytically ! ! D23 D(9,4,6,14) 24.7515 calculate D2E/DX2 analytically ! ! D24 D(9,4,6,15) 23.609 calculate D2E/DX2 analytically ! ! D25 D(10,4,6,7) 113.6816 calculate D2E/DX2 analytically ! ! D26 D(10,4,6,8) -99.8941 calculate D2E/DX2 analytically ! ! D27 D(10,4,6,14) 4.3778 calculate D2E/DX2 analytically ! ! D28 D(10,4,6,15) 3.2353 calculate D2E/DX2 analytically ! ! D29 D(5,4,9,2) -141.0878 calculate D2E/DX2 analytically ! ! D30 D(5,4,9,3) -82.1664 calculate D2E/DX2 analytically ! ! D31 D(5,4,9,11) -113.6831 calculate D2E/DX2 analytically ! ! D32 D(6,4,9,2) 96.0728 calculate D2E/DX2 analytically ! ! D33 D(6,4,9,3) 154.9941 calculate D2E/DX2 analytically ! ! D34 D(6,4,9,11) 123.4774 calculate D2E/DX2 analytically ! ! D35 D(16,4,9,2) 144.973 calculate D2E/DX2 analytically ! ! D36 D(16,4,9,3) -156.1057 calculate D2E/DX2 analytically ! ! D37 D(16,4,9,11) 172.3777 calculate D2E/DX2 analytically ! ! D38 D(9,4,10,1) 51.7477 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,8) -111.3082 calculate D2E/DX2 analytically ! ! D40 D(1,4,12,13) -69.958 calculate D2E/DX2 analytically ! ! D41 D(1,4,12,14) 179.9812 calculate D2E/DX2 analytically ! ! D42 D(5,4,12,8) 138.6291 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,13) 179.9793 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,14) 69.9184 calculate D2E/DX2 analytically ! ! D45 D(10,4,12,8) -179.9835 calculate D2E/DX2 analytically ! ! D46 D(10,4,12,13) -138.6333 calculate D2E/DX2 analytically ! ! D47 D(10,4,12,14) 111.3059 calculate D2E/DX2 analytically ! ! D48 D(16,4,12,8) 97.2832 calculate D2E/DX2 analytically ! ! D49 D(16,4,12,13) 138.6335 calculate D2E/DX2 analytically ! ! D50 D(16,4,12,14) 28.5726 calculate D2E/DX2 analytically ! ! D51 D(1,4,16,14) -64.1559 calculate D2E/DX2 analytically ! ! D52 D(5,4,16,14) 177.3114 calculate D2E/DX2 analytically ! ! D53 D(9,4,16,14) -67.8722 calculate D2E/DX2 analytically ! ! D54 D(10,4,16,14) -94.3177 calculate D2E/DX2 analytically ! ! D55 D(12,4,16,14) -36.6132 calculate D2E/DX2 analytically ! ! D56 D(7,6,12,9) -123.527 calculate D2E/DX2 analytically ! ! D57 D(7,6,12,13) 113.6338 calculate D2E/DX2 analytically ! ! D58 D(15,6,12,9) -154.9791 calculate D2E/DX2 analytically ! ! D59 D(15,6,12,13) 82.1817 calculate D2E/DX2 analytically ! ! D60 D(16,6,12,9) -96.0639 calculate D2E/DX2 analytically ! ! D61 D(16,6,12,13) 141.0969 calculate D2E/DX2 analytically ! ! D62 D(6,8,12,14) 51.7139 calculate D2E/DX2 analytically ! ! D63 D(1,9,12,6) -24.7173 calculate D2E/DX2 analytically ! ! D64 D(1,9,12,8) -4.3324 calculate D2E/DX2 analytically ! ! D65 D(1,9,12,13) 91.2446 calculate D2E/DX2 analytically ! ! D66 D(1,9,12,14) -68.4534 calculate D2E/DX2 analytically ! ! D67 D(2,9,12,6) -48.8496 calculate D2E/DX2 analytically ! ! D68 D(2,9,12,8) -28.4648 calculate D2E/DX2 analytically ! ! D69 D(2,9,12,13) 67.1123 calculate D2E/DX2 analytically ! ! D70 D(2,9,12,14) -92.5858 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,6) -23.5551 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,8) -3.1702 calculate D2E/DX2 analytically ! ! D73 D(3,9,12,13) 92.4068 calculate D2E/DX2 analytically ! ! D74 D(3,9,12,14) -67.2912 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,6) 79.5575 calculate D2E/DX2 analytically ! ! D76 D(10,9,12,8) 99.9423 calculate D2E/DX2 analytically ! ! D77 D(10,9,12,13) -164.4806 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,14) 35.8214 calculate D2E/DX2 analytically ! ! D79 D(11,9,12,6) -134.0237 calculate D2E/DX2 analytically ! ! D80 D(11,9,12,8) -113.6389 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,13) -18.0618 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,14) -177.7598 calculate D2E/DX2 analytically ! ! D83 D(4,12,14,7) 23.6065 calculate D2E/DX2 analytically ! ! D84 D(4,12,14,15) 134.0465 calculate D2E/DX2 analytically ! ! D85 D(4,12,14,16) -79.5304 calculate D2E/DX2 analytically ! ! D86 D(9,12,14,7) 67.3376 calculate D2E/DX2 analytically ! ! D87 D(9,12,14,15) 177.7776 calculate D2E/DX2 analytically ! ! D88 D(9,12,14,16) -35.7993 calculate D2E/DX2 analytically ! ! D89 D(13,12,14,7) -92.3595 calculate D2E/DX2 analytically ! ! D90 D(13,12,14,15) 18.0805 calculate D2E/DX2 analytically ! ! D91 D(13,12,14,16) 164.5036 calculate D2E/DX2 analytically ! ! D92 D(7,14,16,4) -49.1548 calculate D2E/DX2 analytically ! ! D93 D(8,14,16,4) -31.9782 calculate D2E/DX2 analytically ! ! D94 D(12,14,16,4) 79.4418 calculate D2E/DX2 analytically ! ! D95 D(15,14,16,4) -132.4777 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668934 1.778522 2.132466 2 1 0 -1.643324 0.870330 2.705642 3 1 0 -2.613405 2.292322 2.174287 4 6 0 -0.502806 2.522064 2.001600 5 1 0 -0.583462 3.536994 1.653943 6 6 0 0.729484 1.888772 1.897936 7 1 0 1.613571 2.486613 1.761164 8 1 0 0.897829 0.986845 2.456695 9 6 0 -1.805659 0.898278 0.318865 10 1 0 -1.974480 1.799899 -0.240189 11 1 0 -2.689445 0.300041 0.456014 12 6 0 -0.573307 0.265439 0.215153 13 1 0 -0.492319 -0.749449 0.562857 14 6 0 0.592677 1.009377 0.084094 15 1 0 1.537228 0.495803 0.041976 16 1 0 0.566926 1.917843 -0.488643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.075995 1.801516 0.000000 4 C 1.389185 2.127130 2.130077 0.000000 5 H 2.121193 3.056220 2.437342 1.075851 0.000000 6 C 2.412378 2.705519 3.378480 1.389368 2.121319 7 H 3.378476 3.756565 4.251558 2.130286 2.437571 8 H 2.705577 2.555975 3.756699 2.127390 3.056452 9 C 2.020563 2.392454 2.457316 2.676883 3.199847 10 H 2.392344 3.106716 2.545663 2.777223 2.922356 11 H 2.457202 2.545668 2.632001 3.479599 4.043274 12 C 2.676922 2.777295 3.479722 2.879014 3.573975 13 H 3.199803 2.922332 4.043277 3.573918 4.424067 14 C 3.146792 3.448413 4.036560 2.676777 3.199465 15 H 4.036706 4.165489 5.000199 3.479597 4.042846 16 H 3.447998 4.023176 4.164845 2.776818 2.921594 6 7 8 9 10 6 C 0.000000 7 H 1.075979 0.000000 8 H 1.074256 1.801487 0.000000 9 C 3.146663 4.036603 3.447754 0.000000 10 H 3.448318 4.165466 4.022984 1.074227 0.000000 11 H 4.036369 5.000046 4.164488 1.076000 1.801512 12 C 2.676609 3.479397 2.776541 1.389220 2.127250 13 H 3.199289 4.042624 2.921275 2.121178 3.056282 14 C 2.020414 2.457034 2.392250 2.412358 2.705620 15 H 2.457112 2.631494 2.545746 3.378394 3.756645 16 H 2.392285 2.545702 3.106649 2.705686 2.556244 11 12 13 14 15 11 H 0.000000 12 C 2.130082 0.000000 13 H 2.437254 1.075850 0.000000 14 C 3.378432 1.389294 2.121296 0.000000 15 H 4.251413 2.130121 2.437423 1.075969 0.000000 16 H 3.756808 2.127416 3.056484 1.074245 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978269 1.205340 0.256538 2 1 0 0.824475 1.277444 1.317268 3 1 0 1.302835 2.124526 -0.199004 4 6 0 1.412498 -0.001272 -0.277660 5 1 0 1.804419 -0.001831 -1.279585 6 6 0 0.975846 -1.207037 0.256950 7 1 0 1.298717 -2.127030 -0.198129 8 1 0 0.821367 -1.278529 1.317634 9 6 0 -0.976056 1.207060 -0.256571 10 1 0 -0.822021 1.279012 -1.317259 11 1 0 -1.298886 2.126808 0.199081 12 6 0 -1.412449 0.001208 0.277672 13 1 0 -1.804293 0.001439 1.279626 14 6 0 -0.978115 -1.205298 -0.256966 15 1 0 -1.302756 -2.124603 0.198221 16 1 0 -0.823816 -1.277232 -1.317635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906511 4.0336461 2.4716127 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 231.7584409150 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\km1710\Desktop\M3\Allyl\KM_CH_OP2(2).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) = -231.619322438 A.U. after 1 cycles Convg = 0.1317D-08 -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= 7.13D-05 3.25D-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= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.99D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-11 2.30D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.36D-12 5.03D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.87D-14 8.03D-08. Inverted reduced A of dimension 31 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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95522 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12133 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45972 1.48852 1.61267 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77722 1.95838 2.00059 2.28242 2.30807 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373102 0.397094 0.387652 0.438467 -0.042382 -0.112842 2 H 0.397094 0.474406 -0.024076 -0.049756 0.002275 0.000552 3 H 0.387652 -0.024076 0.471762 -0.044492 -0.002380 0.003386 4 C 0.438467 -0.049756 -0.044492 5.303759 0.407687 0.438431 5 H -0.042382 0.002275 -0.002380 0.407687 0.468737 -0.042371 6 C -0.112842 0.000552 0.003386 0.438431 -0.042371 5.373117 7 H 0.003384 -0.000042 -0.000062 -0.044466 -0.002376 0.387634 8 H 0.000559 0.001856 -0.000042 -0.049724 0.002274 0.397072 9 C 0.093245 -0.020989 -0.010540 -0.055791 0.000218 -0.018453 10 H -0.020992 0.000958 -0.000563 -0.006384 0.000397 0.000460 11 H -0.010543 -0.000563 -0.000292 0.001083 -0.000016 0.000187 12 C -0.055781 -0.006385 0.001083 -0.052661 0.000010 -0.055836 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C -0.018444 0.000460 0.000187 -0.055804 0.000215 0.093406 15 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010554 16 H 0.000461 -0.000005 -0.000011 -0.006387 0.000398 -0.021004 7 8 9 10 11 12 1 C 0.003384 0.000559 0.093245 -0.020992 -0.010543 -0.055781 2 H -0.000042 0.001856 -0.020989 0.000958 -0.000563 -0.006385 3 H -0.000062 -0.000042 -0.010540 -0.000563 -0.000292 0.001083 4 C -0.044466 -0.049724 -0.055791 -0.006384 0.001083 -0.052661 5 H -0.002376 0.002274 0.000218 0.000397 -0.000016 0.000010 6 C 0.387634 0.397072 -0.018453 0.000460 0.000187 -0.055836 7 H 0.471743 -0.024075 0.000187 -0.000011 0.000000 0.001084 8 H -0.024075 0.474407 0.000461 -0.000005 -0.000011 -0.006391 9 C 0.000187 0.000461 5.373100 0.397092 0.387646 0.438491 10 H -0.000011 -0.000005 0.397092 0.474378 -0.024075 -0.049735 11 H 0.000000 -0.000011 0.387646 -0.024075 0.471773 -0.044495 12 C 0.001084 -0.006391 0.438491 -0.049735 -0.044495 5.303758 13 H -0.000016 0.000398 -0.042383 0.002274 -0.002380 0.407696 14 C -0.010558 -0.021008 -0.112846 0.000553 0.003386 0.438405 15 H -0.000292 -0.000562 0.003386 -0.000042 -0.000062 -0.044488 16 H -0.000562 0.000959 0.000556 0.001854 -0.000042 -0.049708 13 14 15 16 1 C 0.000218 -0.018444 0.000187 0.000461 2 H 0.000397 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055804 0.001083 -0.006387 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000215 0.093406 -0.010554 -0.021004 7 H -0.000016 -0.010558 -0.000292 -0.000562 8 H 0.000398 -0.021008 -0.000562 0.000959 9 C -0.042383 -0.112846 0.003386 0.000556 10 H 0.002274 0.000553 -0.000042 0.001854 11 H -0.002380 0.003386 -0.000062 -0.000042 12 C 0.407696 0.438405 -0.044488 -0.049708 13 H 0.468718 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373106 0.387639 0.397077 15 H -0.002378 0.387639 0.471762 -0.024076 16 H 0.002273 0.397077 -0.024076 0.474372 Mulliken atomic charges: 1 1 C -0.433384 2 H 0.223830 3 H 0.218404 4 C -0.225056 5 H 0.207327 6 C -0.433400 7 H 0.218427 8 H 0.223831 9 C -0.433380 10 H 0.223840 11 H 0.218404 12 C -0.225047 13 H 0.207339 14 C -0.433404 15 H 0.218423 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C -0.017729 6 C 0.008858 9 C 0.008865 12 C -0.017707 14 C 0.008863 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084277 2 H -0.009733 3 H 0.018018 4 C -0.212472 5 H 0.027438 6 C 0.084179 7 H 0.018026 8 H -0.009734 9 C 0.084159 10 H -0.009705 11 H 0.018024 12 C -0.212456 13 H 0.027446 14 C 0.084244 15 H 0.018007 16 H -0.009718 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092562 2 H 0.000000 3 H 0.000000 4 C -0.185034 5 H 0.000000 6 C 0.092471 7 H 0.000000 8 H 0.000000 9 C 0.092478 10 H 0.000000 11 H 0.000000 12 C -0.185010 13 H 0.000000 14 C 0.092533 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3742 YY= -35.6421 ZZ= -36.8763 XY= 0.0086 XZ= -2.0252 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4100 YY= 3.3221 ZZ= 2.0879 XY= 0.0086 XZ= -2.0252 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -0.0026 ZZZ= 0.0000 XYY= 0.0003 XXY= -0.0003 XXZ= 0.0001 XZZ= -0.0005 YZZ= 0.0012 YYZ= -0.0008 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6488 YYYY= -308.2250 ZZZZ= -86.4963 XXXY= 0.0592 XXXZ= -13.2377 YYYX= 0.0186 YYYZ= 0.0120 ZZZX= -2.6529 ZZZY= 0.0031 XXYY= -111.4830 XXZZ= -73.4626 YYZZ= -68.8246 XXYZ= 0.0053 YYXZ= -4.0255 ZZXY= 0.0025 N-N= 2.317584409150D+02 E-N=-1.001857740645D+03 KE= 2.312267096175D+02 Exact polarizability: 64.161 0.008 70.940 -5.802 0.005 49.764 Approx polarizability: 63.866 0.007 69.192 -7.398 0.007 45.877 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 --- -817.9254 -2.5382 -0.1694 -0.0008 -0.0005 0.0004 Low frequencies --- 3.3564 209.5397 395.9724 ****** 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 -- -817.9254 209.5397 395.9724 Red. masses -- 9.8855 2.2190 6.7663 Frc consts -- 3.8965 0.0574 0.6251 IR Inten -- 5.8552 1.5757 0.0000 Raman Activ -- 0.0001 0.0000 16.9207 Depolar (P) -- 0.2925 0.3606 0.3838 Depolar (U) -- 0.4526 0.5301 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 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 0.24 -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 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 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 -- 419.1961 422.0144 497.0559 Red. masses -- 4.3745 1.9984 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0024 6.3552 0.0000 Raman Activ -- 17.2149 0.0060 3.8816 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.04 0.06 -0.06 0.00 0.09 -0.06 2 1 0.26 0.22 0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 -0.01 0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.19 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 -0.25 0.24 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 0.09 0.06 10 1 0.26 -0.22 0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 -0.01 -0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.19 -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 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0604 574.7800 876.1806 Red. masses -- 1.5775 2.6370 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2926 0.0000 171.6985 Raman Activ -- 0.0000 36.2068 0.0028 Depolar (P) -- 0.5069 0.7495 0.7248 Depolar (U) -- 0.6728 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 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 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.34 0.00 0.18 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 -- 876.6277 905.2233 909.6318 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5581 IR Inten -- 0.0496 30.2079 0.0002 Raman Activ -- 9.7500 0.0000 0.7400 Depolar (P) -- 0.7223 0.6620 0.7500 Depolar (U) -- 0.8388 0.7966 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 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 0.01 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 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 0.15 -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 -- 1019.1426 1087.1686 1097.1228 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4844 0.0001 38.4096 Raman Activ -- 0.0000 36.3986 0.0001 Depolar (P) -- 0.3865 0.1282 0.1638 Depolar (U) -- 0.5575 0.2272 0.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 11 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.02 -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 -0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4230 1135.3375 1137.2851 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2945 2.7754 Raman Activ -- 3.5590 0.0000 0.0000 Depolar (P) -- 0.7500 0.6852 0.6219 Depolar (U) -- 0.8571 0.8132 0.7669 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.27 -0.09 0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 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 0.26 -0.09 -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 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 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 -0.27 -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 -- 1164.9106 1221.9509 1247.3318 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9811 12.6068 7.7119 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7984 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 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 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 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 -0.07 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 -- 1267.1258 1367.8534 1391.5460 Red. masses -- 1.3423 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.1973 2.9408 0.0000 Raman Activ -- 0.0000 0.0004 23.8800 Depolar (P) -- 0.5720 0.2720 0.2107 Depolar (U) -- 0.7278 0.4277 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8863 1414.4117 1575.2285 Red. masses -- 1.3662 1.9604 1.4006 Frc consts -- 1.6046 2.3107 2.0476 IR Inten -- 0.0021 1.1704 4.9113 Raman Activ -- 26.0649 0.0468 0.0000 Depolar (P) -- 0.7500 0.7498 0.3344 Depolar (U) -- 0.8571 0.8570 0.5012 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 -0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 10 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 -0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.08 0.21 0.04 0.11 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9585 1677.7050 1679.4400 Red. masses -- 1.2440 1.4321 1.2232 Frc consts -- 1.8904 2.3750 2.0327 IR Inten -- 0.0000 0.2002 11.5203 Raman Activ -- 18.3156 0.0041 0.0002 Depolar (P) -- 0.7500 0.7499 0.7489 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 -0.10 -0.33 0.03 -0.08 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 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 -0.09 0.30 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 -0.07 0.32 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.32 0.04 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 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 -- 1680.6899 1731.9916 3299.2190 Red. masses -- 1.2186 2.5170 1.0604 Frc consts -- 2.0281 4.4486 6.8006 IR Inten -- 0.0002 0.0000 18.8386 Raman Activ -- 18.7502 3.3306 0.4871 Depolar (P) -- 0.7470 0.7500 0.7416 Depolar (U) -- 0.8552 0.8571 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 2 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.29 3 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.10 -0.29 -0.15 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 9 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 -0.01 0.03 -0.01 10 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 14 6 -0.01 0.05 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.10 0.29 -0.15 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 34 35 36 A A A Frequencies -- 3299.7124 3304.0158 3306.0696 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.1930 0.0185 42.1148 Raman Activ -- 48.1489 148.7573 0.0593 Depolar (P) -- 0.7500 0.2692 0.2724 Depolar (U) -- 0.8571 0.4243 0.4281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.30 0.04 -0.01 -0.24 -0.05 0.01 0.33 3 1 -0.10 -0.29 0.15 -0.10 -0.30 0.16 0.11 0.30 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.12 -0.35 -0.19 -0.10 0.28 0.15 -0.11 0.31 0.16 8 1 -0.06 -0.01 0.35 0.04 0.01 -0.22 0.06 0.02 -0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.05 0.01 -0.29 -0.04 -0.01 0.24 0.05 0.01 -0.33 11 1 -0.10 0.29 0.15 0.10 -0.30 -0.16 -0.11 0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 0.01 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.12 0.35 -0.18 0.10 0.29 -0.15 0.11 0.32 -0.17 16 1 -0.06 0.01 0.34 -0.04 0.01 0.23 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8765 3319.4598 3372.5173 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4694 IR Inten -- 26.5675 0.0024 6.2611 Raman Activ -- 0.0246 320.1991 0.0071 Depolar (P) -- 0.1768 0.1413 0.7094 Depolar (U) -- 0.3005 0.2476 0.8300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.51 0.00 0.00 0.00 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 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 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 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1466 3378.5044 3383.0216 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0037 0.0005 43.2734 Raman Activ -- 124.8971 93.2805 0.0096 Depolar (P) -- 0.6431 0.7500 0.6937 Depolar (U) -- 0.7828 0.8571 0.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 0.10 0.28 -0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 -0.05 -0.03 0.37 -0.06 -0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.37 11 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.10 -0.28 0.14 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.34 -0.06 0.03 0.38 -0.06 0.03 0.37 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.13404 447.42180 730.18770 X 0.99990 0.00058 -0.01382 Y -0.00058 1.00000 0.00002 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59065 4.03365 2.47161 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.1 (Joules/Mol) 95.77178 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.72 603.13 607.18 715.15 (Kelvin) 759.76 826.98 1260.63 1261.27 1302.41 1308.76 1466.32 1564.19 1578.51 1593.33 1633.50 1636.30 1676.04 1758.11 1794.63 1823.11 1968.03 2002.12 2031.39 2035.02 2266.40 2310.61 2413.84 2416.34 2418.13 2491.95 4746.83 4747.54 4753.74 4756.69 4772.24 4775.96 4852.29 4860.39 4860.91 4867.41 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814142D-57 -57.089300 -131.452970 Total V=0 0.129366D+14 13.111819 30.191078 Vib (Bot) 0.217125D-69 -69.663290 -160.405652 Vib (Bot) 1 0.948044D+00 -0.023171 -0.053354 Vib (Bot) 2 0.451446D+00 -0.345394 -0.795299 Vib (Bot) 3 0.419129D+00 -0.377652 -0.869577 Vib (Bot) 4 0.415433D+00 -0.381499 -0.878434 Vib (Bot) 5 0.331516D+00 -0.479495 -1.104079 Vib (Bot) 6 0.303408D+00 -0.517973 -1.192677 Vib (Bot) 7 0.266499D+00 -0.574305 -1.322386 Vib (V=0) 0.345008D+01 0.537829 1.238396 Vib (V=0) 1 0.157182D+01 0.196401 0.452231 Vib (V=0) 2 0.117365D+01 0.069538 0.160118 Vib (V=0) 3 0.115243D+01 0.061616 0.141876 Vib (V=0) 4 0.115007D+01 0.060722 0.139819 Vib (V=0) 5 0.109992D+01 0.041361 0.095237 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106659D+01 0.027997 0.064464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012420 -0.000016326 0.000053306 2 1 -0.000017464 -0.000015806 -0.000024652 3 1 -0.000001295 -0.000008420 -0.000004295 4 6 0.000104119 0.000019292 -0.000020322 5 1 0.000004576 -0.000001796 -0.000008072 6 6 -0.000062149 -0.000004888 -0.000025867 7 1 0.000001657 0.000013674 0.000008741 8 1 -0.000001667 0.000014572 0.000002364 9 6 -0.000017887 -0.000019131 -0.000014140 10 1 -0.000003987 0.000014972 0.000008015 11 1 -0.000000742 0.000010150 -0.000004776 12 6 -0.000002263 -0.000001065 -0.000015914 13 1 0.000012366 0.000002818 0.000003418 14 6 -0.000007696 0.000007529 0.000048250 15 1 0.000018889 -0.000005916 -0.000001578 16 1 -0.000014037 -0.000009659 -0.000004478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104119 RMS 0.000023350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046475 RMS 0.000006513 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 --- -0.03019 0.00227 0.00593 0.00736 0.00804 Eigenvalues --- 0.00922 0.00983 0.01140 0.01244 0.01435 Eigenvalues --- 0.01588 0.01674 0.01776 0.01837 0.01978 Eigenvalues --- 0.02232 0.02358 0.02531 0.02855 0.03400 Eigenvalues --- 0.04159 0.05018 0.05344 0.06631 0.06973 Eigenvalues --- 0.07922 0.08786 0.10235 0.23301 0.23986 Eigenvalues --- 0.25544 0.27073 0.28622 0.28658 0.29685 Eigenvalues --- 0.30534 0.30655 0.34696 0.36591 0.38821 Eigenvalues --- 0.39127 0.40867 Eigenvectors required to have negative eigenvalues: R4 R18 R6 R19 R21 1 -0.31649 0.31361 -0.20677 0.20577 0.20418 R8 R20 R5 R23 R7 1 -0.20082 0.13152 -0.13054 0.12740 -0.12143 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018658 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R2 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62518 0.00004 0.00000 0.00016 0.00016 2.62534 R4 3.81831 0.00000 0.00000 -0.00025 -0.00025 3.81806 R5 4.52087 0.00000 0.00000 -0.00017 -0.00017 4.52070 R6 4.64344 0.00000 0.00000 -0.00013 -0.00013 4.64331 R7 4.52108 -0.00001 0.00000 -0.00038 -0.00038 4.52070 R8 4.64365 0.00000 0.00000 -0.00035 -0.00035 4.64331 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 2.62552 -0.00005 0.00000 -0.00019 -0.00019 2.62534 R11 5.05858 0.00002 0.00000 -0.00023 -0.00023 5.05834 R12 5.24819 0.00001 0.00000 -0.00066 -0.00066 5.24753 R13 5.44055 0.00000 0.00000 0.00000 0.00000 5.44054 R14 5.24743 -0.00002 0.00000 0.00010 0.00010 5.24753 R15 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R16 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R17 5.05806 0.00000 0.00000 0.00029 0.00029 5.05834 R18 3.81803 -0.00001 0.00000 0.00003 0.00003 3.81806 R19 4.64327 0.00000 0.00000 0.00004 0.00004 4.64331 R20 4.52076 0.00000 0.00000 -0.00006 -0.00006 4.52070 R21 4.64312 0.00000 0.00000 0.00019 0.00019 4.64331 R22 5.24690 0.00000 0.00000 0.00063 0.00063 5.24753 R23 4.52070 -0.00001 0.00000 0.00000 0.00000 4.52070 R24 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R25 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R26 2.62525 0.00001 0.00000 0.00009 0.00009 2.62534 R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R29 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R30 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A2 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A3 2.14096 0.00000 0.00000 -0.00004 -0.00004 2.14092 A4 1.43563 -0.00001 0.00000 0.00006 0.00006 1.43568 A5 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A6 1.49289 0.00000 0.00000 0.00008 0.00008 1.49297 A7 1.52006 0.00000 0.00000 -0.00025 -0.00025 1.51981 A8 2.22233 -0.00001 0.00000 -0.00005 -0.00005 2.22228 A9 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A10 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A11 2.10318 0.00000 0.00000 -0.00004 -0.00004 2.10314 A12 1.17924 0.00000 0.00000 -0.00012 -0.00012 1.17911 A13 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640 A14 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A15 1.90988 0.00000 0.00000 -0.00026 -0.00026 1.90962 A16 1.51550 0.00000 0.00000 -0.00030 -0.00030 1.51520 A17 2.13777 0.00000 0.00000 -0.00011 -0.00011 2.13767 A18 1.51512 0.00000 0.00000 0.00008 0.00008 1.51520 A19 1.67929 0.00000 0.00000 0.00014 0.00014 1.67943 A20 1.86632 0.00001 0.00000 0.00008 0.00008 1.86640 A21 1.03766 0.00000 0.00000 -0.00005 -0.00005 1.03761 A22 0.77035 0.00000 0.00000 0.00006 0.00006 0.77041 A23 0.95655 0.00000 0.00000 -0.00004 -0.00004 0.95651 A24 0.77046 0.00000 0.00000 -0.00005 -0.00005 0.77041 A25 2.07715 -0.00001 0.00000 -0.00007 -0.00007 2.07707 A26 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A27 1.77759 0.00001 0.00000 0.00003 0.00003 1.77762 A28 2.22224 0.00001 0.00000 0.00004 0.00004 2.22228 A29 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A30 2.28762 0.00000 0.00000 0.00001 0.00001 2.28763 A31 1.51964 0.00000 0.00000 0.00017 0.00017 1.51981 A32 1.49299 0.00000 0.00000 -0.00001 -0.00001 1.49297 A33 1.43578 0.00000 0.00000 -0.00010 -0.00010 1.43568 A34 2.14093 0.00000 0.00000 -0.00002 -0.00002 2.14092 A35 0.85170 0.00000 0.00000 -0.00002 -0.00002 0.85169 A36 0.85938 0.00000 0.00000 -0.00008 -0.00008 0.85930 A37 0.76076 0.00000 0.00000 0.00001 0.00001 0.76077 A38 1.77770 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A39 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A40 0.85917 0.00001 0.00000 0.00013 0.00013 0.85930 A41 2.14083 0.00000 0.00000 0.00009 0.00009 2.14092 A42 1.49279 0.00000 0.00000 0.00018 0.00018 1.49297 A43 1.57976 0.00000 0.00000 -0.00023 -0.00023 1.57954 A44 0.85160 0.00001 0.00000 0.00009 0.00009 0.85169 A45 1.43553 0.00000 0.00000 0.00016 0.00016 1.43568 A46 1.51995 0.00000 0.00000 -0.00015 -0.00015 1.51981 A47 2.22231 -0.00001 0.00000 -0.00003 -0.00003 2.22228 A48 2.28749 0.00001 0.00000 0.00014 0.00014 2.28763 A49 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A50 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A51 2.07700 0.00001 0.00000 0.00007 0.00007 2.07707 A52 0.77049 -0.00001 0.00000 -0.00008 -0.00008 0.77041 A53 2.13770 0.00000 0.00000 -0.00003 -0.00003 2.13767 A54 1.17912 -0.00001 0.00000 -0.00001 -0.00001 1.17911 A55 1.67957 0.00000 0.00000 -0.00013 -0.00013 1.67943 A56 1.90953 0.00000 0.00000 0.00009 0.00009 1.90962 A57 1.86647 0.00000 0.00000 -0.00007 -0.00007 1.86640 A58 1.51507 0.00000 0.00000 0.00014 0.00014 1.51520 A59 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A60 2.10320 0.00000 0.00000 -0.00006 -0.00006 2.10314 A61 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A62 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A63 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A64 1.51972 0.00000 0.00000 0.00009 0.00009 1.51981 A65 1.43581 0.00000 0.00000 -0.00012 -0.00012 1.43568 A66 1.49307 0.00000 0.00000 -0.00009 -0.00009 1.49297 A67 2.14099 0.00000 0.00000 -0.00008 -0.00008 2.14092 A68 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A69 2.07490 0.00000 0.00000 -0.00015 -0.00015 2.07474 A70 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A71 1.28191 -0.00001 0.00000 -0.00006 -0.00006 1.28185 D1 -2.87058 -0.00001 0.00000 -0.00045 -0.00045 -2.87103 D2 0.62541 -0.00001 0.00000 -0.00038 -0.00038 0.62503 D3 1.38848 -0.00001 0.00000 -0.00029 -0.00029 1.38819 D4 1.74437 -0.00001 0.00000 -0.00049 -0.00049 1.74388 D5 -0.31533 0.00000 0.00000 -0.00023 -0.00023 -0.31556 D6 -3.10252 0.00000 0.00000 -0.00016 -0.00016 -3.10268 D7 -2.33945 0.00000 0.00000 -0.00007 -0.00007 -2.33952 D8 -1.98357 0.00000 0.00000 -0.00027 -0.00027 -1.98384 D9 1.61294 -0.00001 0.00000 -0.00064 -0.00064 1.61230 D10 -1.17425 -0.00001 0.00000 -0.00056 -0.00056 -1.17482 D11 -0.41118 0.00000 0.00000 -0.00047 -0.00047 -0.41166 D12 -0.05530 0.00000 0.00000 -0.00068 -0.00068 -0.05597 D13 3.10275 0.00000 0.00000 -0.00006 -0.00006 3.10268 D14 -0.62485 0.00000 0.00000 -0.00018 -0.00018 -0.62503 D15 1.19504 0.00000 0.00000 -0.00016 -0.00016 1.19487 D16 1.17510 0.00000 0.00000 -0.00028 -0.00028 1.17482 D17 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D18 2.87113 -0.00001 0.00000 -0.00009 -0.00009 2.87103 D19 -1.59217 0.00000 0.00000 -0.00008 -0.00008 -1.59224 D20 -1.61211 0.00000 0.00000 -0.00019 -0.00019 -1.61230 D21 2.33970 0.00000 0.00000 -0.00018 -0.00018 2.33952 D22 -1.38789 -0.00001 0.00000 -0.00030 -0.00030 -1.38819 D23 0.43199 0.00000 0.00000 -0.00028 -0.00028 0.43172 D24 0.41205 0.00000 0.00000 -0.00040 -0.00040 0.41166 D25 1.98412 0.00000 0.00000 -0.00028 -0.00028 1.98384 D26 -1.74348 -0.00001 0.00000 -0.00039 -0.00039 -1.74388 D27 0.07641 0.00000 0.00000 -0.00038 -0.00038 0.07603 D28 0.05647 0.00000 0.00000 -0.00050 -0.00050 0.05597 D29 -2.46245 0.00000 0.00000 -0.00014 -0.00014 -2.46258 D30 -1.43407 0.00000 0.00000 -0.00017 -0.00017 -1.43425 D31 -1.98414 0.00000 0.00000 0.00049 0.00049 -1.98366 D32 1.67679 0.00000 0.00000 -0.00015 -0.00015 1.67663 D33 2.70516 -0.00001 0.00000 -0.00019 -0.00019 2.70496 D34 2.15509 0.00000 0.00000 0.00047 0.00047 2.15555 D35 2.53026 0.00001 0.00000 -0.00039 -0.00039 2.52987 D36 -2.72456 0.00000 0.00000 -0.00043 -0.00043 -2.72499 D37 3.00856 0.00000 0.00000 0.00023 0.00023 3.00879 D38 0.90317 0.00000 0.00000 -0.00036 -0.00036 0.90281 D39 -1.94269 0.00001 0.00000 0.00004 0.00004 -1.94265 D40 -1.22100 0.00000 0.00000 0.00029 0.00029 -1.22071 D41 3.14126 0.00000 0.00000 0.00033 0.00033 -3.14159 D42 2.41953 0.00000 0.00000 0.00011 0.00011 2.41965 D43 3.14123 -0.00001 0.00000 0.00036 0.00036 -3.14159 D44 1.22031 0.00000 0.00000 0.00040 0.00040 1.22071 D45 -3.14131 0.00001 0.00000 -0.00029 -0.00029 3.14159 D46 -2.41961 0.00000 0.00000 -0.00004 -0.00004 -2.41965 D47 1.94265 0.00000 0.00000 0.00000 0.00000 1.94265 D48 1.69791 0.00001 0.00000 -0.00021 -0.00021 1.69770 D49 2.41961 0.00000 0.00000 0.00004 0.00004 2.41965 D50 0.49869 0.00000 0.00000 0.00007 0.00007 0.49876 D51 -1.11973 0.00000 0.00000 0.00018 0.00018 -1.11955 D52 3.09467 0.00000 0.00000 0.00019 0.00019 3.09486 D53 -1.18459 0.00000 0.00000 -0.00016 -0.00016 -1.18475 D54 -1.64615 -0.00001 0.00000 -0.00023 -0.00023 -1.64639 D55 -0.63902 0.00000 0.00000 -0.00010 -0.00010 -0.63912 D56 -2.15595 0.00000 0.00000 0.00040 0.00040 -2.15555 D57 1.98328 0.00000 0.00000 0.00037 0.00037 1.98366 D58 -2.70490 0.00000 0.00000 -0.00007 -0.00007 -2.70496 D59 1.43434 0.00000 0.00000 -0.00009 -0.00009 1.43425 D60 -1.67663 0.00000 0.00000 0.00000 0.00000 -1.67663 D61 2.46261 0.00000 0.00000 -0.00002 -0.00002 2.46258 D62 0.90258 0.00000 0.00000 0.00023 0.00023 0.90281 D63 -0.43140 0.00000 0.00000 -0.00032 -0.00032 -0.43172 D64 -0.07562 0.00000 0.00000 -0.00042 -0.00042 -0.07603 D65 1.59252 0.00000 0.00000 -0.00027 -0.00027 1.59224 D66 -1.19474 0.00000 0.00000 -0.00014 -0.00014 -1.19487 D67 -0.85259 -0.00001 0.00000 -0.00029 -0.00029 -0.85288 D68 -0.49680 -0.00001 0.00000 -0.00039 -0.00039 -0.49719 D69 1.17133 -0.00001 0.00000 -0.00025 -0.00025 1.17108 D70 -1.61593 0.00000 0.00000 -0.00011 -0.00011 -1.61604 D71 -0.41111 0.00000 0.00000 -0.00054 -0.00054 -0.41166 D72 -0.05533 0.00000 0.00000 -0.00064 -0.00064 -0.05597 D73 1.61280 0.00000 0.00000 -0.00050 -0.00050 1.61230 D74 -1.17445 0.00000 0.00000 -0.00036 -0.00036 -1.17482 D75 1.38854 -0.00001 0.00000 -0.00035 -0.00035 1.38819 D76 1.74432 -0.00001 0.00000 -0.00045 -0.00045 1.74388 D77 -2.87073 -0.00001 0.00000 -0.00031 -0.00031 -2.87103 D78 0.62520 -0.00001 0.00000 -0.00017 -0.00017 0.62503 D79 -2.33916 0.00000 0.00000 -0.00037 -0.00037 -2.33952 D80 -1.98337 0.00000 0.00000 -0.00047 -0.00047 -1.98384 D81 -0.31524 0.00000 0.00000 -0.00033 -0.00033 -0.31556 D82 -3.10249 0.00000 0.00000 -0.00019 -0.00019 -3.10268 D83 0.41201 -0.00001 0.00000 -0.00035 -0.00036 0.41166 D84 2.33955 0.00000 0.00000 -0.00003 -0.00003 2.33952 D85 -1.38807 -0.00001 0.00000 -0.00012 -0.00012 -1.38819 D86 1.17526 -0.00001 0.00000 -0.00045 -0.00045 1.17482 D87 3.10280 0.00000 0.00000 -0.00012 -0.00012 3.10268 D88 -0.62482 -0.00001 0.00000 -0.00022 -0.00022 -0.62503 D89 -1.61198 0.00000 0.00000 -0.00033 -0.00033 -1.61230 D90 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D91 2.87113 -0.00001 0.00000 -0.00009 -0.00009 2.87103 D92 -0.85791 0.00001 0.00000 0.00007 0.00007 -0.85785 D93 -0.55813 0.00001 0.00000 -0.00012 -0.00012 -0.55825 D94 1.38652 0.00001 0.00000 0.00009 0.00009 1.38661 D95 -2.31217 0.00001 0.00000 0.00003 0.00003 -2.31215 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-3.980842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0206 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(2,9) 2.3925 -DE/DX = 0.0 ! ! R8 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3894 -DE/DX = 0.0 ! ! R11 R(4,9) 2.6769 -DE/DX = 0.0 ! ! R12 R(4,10) 2.7772 -DE/DX = 0.0 ! ! R13 R(4,12) 2.879 -DE/DX = 0.0 ! ! R14 R(4,16) 2.7768 -DE/DX = 0.0 ! ! R15 R(6,7) 1.076 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R17 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R18 R(6,14) 2.0204 -DE/DX = 0.0 ! ! R19 R(6,15) 2.4571 -DE/DX = 0.0 ! ! R20 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R21 R(7,14) 2.457 -DE/DX = 0.0 ! ! R22 R(8,12) 2.7765 -DE/DX = 0.0 ! ! R23 R(8,14) 2.3922 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(14,15) 1.076 -DE/DX = 0.0 ! ! R30 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8215 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8654 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.668 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2554 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0063 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5363 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.093 -DE/DX = 0.0 ! ! A8 A(4,1,11) 127.33 -DE/DX = 0.0 ! ! A9 A(10,1,11) 43.5883 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1926 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.5035 -DE/DX = 0.0 ! ! A12 A(1,4,12) 67.5653 -DE/DX = 0.0 ! ! A13 A(1,4,16) 106.9416 -DE/DX = 0.0 ! ! A14 A(5,4,6) 118.1892 -DE/DX = 0.0 ! ! A15 A(5,4,9) 109.4281 -DE/DX = 0.0 ! ! A16 A(5,4,10) 86.8319 -DE/DX = 0.0 ! ! A17 A(5,4,12) 122.4854 -DE/DX = 0.0 ! ! A18 A(5,4,16) 86.8102 -DE/DX = 0.0 ! ! A19 A(6,4,9) 96.2163 -DE/DX = 0.0 ! ! A20 A(6,4,10) 106.9325 -DE/DX = 0.0 ! ! A21 A(9,4,16) 59.4535 -DE/DX = 0.0 ! ! A22 A(10,4,12) 44.1376 -DE/DX = 0.0 ! ! A23 A(10,4,16) 54.8064 -DE/DX = 0.0 ! ! A24 A(12,4,16) 44.1442 -DE/DX = 0.0 ! ! A25 A(4,6,7) 119.0117 -DE/DX = 0.0 ! ! A26 A(4,6,8) 118.8734 -DE/DX = 0.0 ! ! A27 A(4,6,14) 101.8483 -DE/DX = 0.0 ! ! A28 A(4,6,15) 127.325 -DE/DX = 0.0 ! ! A29 A(7,6,8) 113.819 -DE/DX = 0.0 ! ! A30 A(7,6,12) 131.0708 -DE/DX = 0.0 ! ! A31 A(7,6,15) 87.069 -DE/DX = 0.0 ! ! A32 A(7,6,16) 85.5419 -DE/DX = 0.0 ! ! A33 A(8,6,15) 82.2641 -DE/DX = 0.0 ! ! A34 A(8,6,16) 122.6664 -DE/DX = 0.0 ! ! A35 A(12,6,15) 48.799 -DE/DX = 0.0 ! ! A36 A(12,6,16) 49.2391 -DE/DX = 0.0 ! ! A37 A(15,6,16) 43.5883 -DE/DX = 0.0 ! ! A38 A(1,9,12) 101.8549 -DE/DX = 0.0 ! ! A39 A(2,9,3) 43.5863 -DE/DX = 0.0 ! ! A40 A(2,9,4) 49.227 -DE/DX = 0.0 ! ! A41 A(2,9,10) 122.6604 -DE/DX = 0.0 ! ! A42 A(2,9,11) 85.5308 -DE/DX = 0.0 ! ! A43 A(2,9,12) 90.5137 -DE/DX = 0.0 ! ! A44 A(3,9,4) 48.7929 -DE/DX = 0.0 ! ! A45 A(3,9,10) 82.2497 -DE/DX = 0.0 ! ! A46 A(3,9,11) 87.0869 -DE/DX = 0.0 ! ! A47 A(3,9,12) 127.3289 -DE/DX = 0.0 ! ! A48 A(4,9,11) 131.0634 -DE/DX = 0.0 ! ! A49 A(10,9,11) 113.8222 -DE/DX = 0.0 ! ! A50 A(10,9,12) 118.8749 -DE/DX = 0.0 ! ! A51 A(11,9,12) 119.0034 -DE/DX = 0.0 ! ! A52 A(4,12,8) 44.1456 -DE/DX = 0.0 ! ! A53 A(4,12,13) 122.4809 -DE/DX = 0.0 ! ! A54 A(4,12,14) 67.5588 -DE/DX = 0.0 ! ! A55 A(6,12,9) 96.2322 -DE/DX = 0.0 ! ! A56 A(6,12,13) 109.408 -DE/DX = 0.0 ! ! A57 A(8,12,9) 106.941 -DE/DX = 0.0 ! ! A58 A(8,12,13) 86.8068 -DE/DX = 0.0 ! ! A59 A(9,12,13) 118.1884 -DE/DX = 0.0 ! ! A60 A(9,12,14) 120.5046 -DE/DX = 0.0 ! ! A61 A(13,12,14) 118.1932 -DE/DX = 0.0 ! ! A62 A(7,14,8) 43.5902 -DE/DX = 0.0 ! ! A63 A(7,14,12) 127.3202 -DE/DX = 0.0 ! ! A64 A(7,14,15) 87.0733 -DE/DX = 0.0 ! ! A65 A(7,14,16) 82.2658 -DE/DX = 0.0 ! ! A66 A(8,14,15) 85.5464 -DE/DX = 0.0 ! ! A67 A(8,14,16) 122.6698 -DE/DX = 0.0 ! ! A68 A(12,14,15) 119.0032 -DE/DX = 0.0 ! ! A69 A(12,14,16) 118.8828 -DE/DX = 0.0 ! ! A70 A(15,14,16) 113.8176 -DE/DX = 0.0 ! ! A71 A(4,16,14) 73.4483 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4722 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8334 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 79.554 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) 99.9449 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -18.0671 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -177.7615 -DE/DX = 0.0 ! ! D7 D(3,1,4,12) -134.0409 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) -113.65 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.4147 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.2797 -DE/DX = 0.0 ! ! D11 D(11,1,4,12) -23.5591 -DE/DX = 0.0 ! ! D12 D(11,1,4,16) -3.1682 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 177.7743 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -35.8013 -DE/DX = 0.0 ! ! D15 D(1,4,6,14) 68.4706 -DE/DX = 0.0 ! ! D16 D(1,4,6,15) 67.3281 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) 18.0792 -DE/DX = 0.0 ! ! D18 D(5,4,6,8) 164.5036 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -91.2245 -DE/DX = 0.0 ! ! D20 D(5,4,6,15) -92.367 -DE/DX = 0.0 ! ! D21 D(9,4,6,7) 134.0552 -DE/DX = 0.0 ! ! D22 D(9,4,6,8) -79.5205 -DE/DX = 0.0 ! ! D23 D(9,4,6,14) 24.7515 -DE/DX = 0.0 ! ! D24 D(9,4,6,15) 23.609 -DE/DX = 0.0 ! ! D25 D(10,4,6,7) 113.6816 -DE/DX = 0.0 ! ! D26 D(10,4,6,8) -99.8941 -DE/DX = 0.0 ! ! D27 D(10,4,6,14) 4.3778 -DE/DX = 0.0 ! ! D28 D(10,4,6,15) 3.2353 -DE/DX = 0.0 ! ! D29 D(5,4,9,2) -141.0878 -DE/DX = 0.0 ! ! D30 D(5,4,9,3) -82.1664 -DE/DX = 0.0 ! ! D31 D(5,4,9,11) -113.6831 -DE/DX = 0.0 ! ! D32 D(6,4,9,2) 96.0728 -DE/DX = 0.0 ! ! D33 D(6,4,9,3) 154.9941 -DE/DX = 0.0 ! ! D34 D(6,4,9,11) 123.4774 -DE/DX = 0.0 ! ! D35 D(16,4,9,2) 144.973 -DE/DX = 0.0 ! ! D36 D(16,4,9,3) -156.1057 -DE/DX = 0.0 ! ! D37 D(16,4,9,11) 172.3777 -DE/DX = 0.0 ! ! D38 D(9,4,10,1) 51.7477 -DE/DX = 0.0 ! ! D39 D(1,4,12,8) -111.3082 -DE/DX = 0.0 ! ! D40 D(1,4,12,13) -69.958 -DE/DX = 0.0 ! ! D41 D(1,4,12,14) -180.0188 -DE/DX = 0.0 ! ! D42 D(5,4,12,8) 138.6291 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) -180.0207 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 69.9184 -DE/DX = 0.0 ! ! D45 D(10,4,12,8) 180.0165 -DE/DX = 0.0 ! ! D46 D(10,4,12,13) -138.6333 -DE/DX = 0.0 ! ! D47 D(10,4,12,14) 111.3059 -DE/DX = 0.0 ! ! D48 D(16,4,12,8) 97.2832 -DE/DX = 0.0 ! ! D49 D(16,4,12,13) 138.6335 -DE/DX = 0.0 ! ! D50 D(16,4,12,14) 28.5726 -DE/DX = 0.0 ! ! D51 D(1,4,16,14) -64.1559 -DE/DX = 0.0 ! ! D52 D(5,4,16,14) 177.3114 -DE/DX = 0.0 ! ! D53 D(9,4,16,14) -67.8722 -DE/DX = 0.0 ! ! D54 D(10,4,16,14) -94.3177 -DE/DX = 0.0 ! ! D55 D(12,4,16,14) -36.6132 -DE/DX = 0.0 ! ! D56 D(7,6,12,9) -123.527 -DE/DX = 0.0 ! ! D57 D(7,6,12,13) 113.6338 -DE/DX = 0.0 ! ! D58 D(15,6,12,9) -154.9791 -DE/DX = 0.0 ! ! D59 D(15,6,12,13) 82.1817 -DE/DX = 0.0 ! ! D60 D(16,6,12,9) -96.0639 -DE/DX = 0.0 ! ! D61 D(16,6,12,13) 141.0969 -DE/DX = 0.0 ! ! D62 D(6,8,12,14) 51.7139 -DE/DX = 0.0 ! ! D63 D(1,9,12,6) -24.7173 -DE/DX = 0.0 ! ! D64 D(1,9,12,8) -4.3324 -DE/DX = 0.0 ! ! D65 D(1,9,12,13) 91.2446 -DE/DX = 0.0 ! ! D66 D(1,9,12,14) -68.4534 -DE/DX = 0.0 ! ! D67 D(2,9,12,6) -48.8496 -DE/DX = 0.0 ! ! D68 D(2,9,12,8) -28.4648 -DE/DX = 0.0 ! ! D69 D(2,9,12,13) 67.1123 -DE/DX = 0.0 ! ! D70 D(2,9,12,14) -92.5858 -DE/DX = 0.0 ! ! D71 D(3,9,12,6) -23.5551 -DE/DX = 0.0 ! ! D72 D(3,9,12,8) -3.1702 -DE/DX = 0.0 ! ! D73 D(3,9,12,13) 92.4068 -DE/DX = 0.0 ! ! D74 D(3,9,12,14) -67.2912 -DE/DX = 0.0 ! ! D75 D(10,9,12,6) 79.5575 -DE/DX = 0.0 ! ! D76 D(10,9,12,8) 99.9423 -DE/DX = 0.0 ! ! D77 D(10,9,12,13) -164.4806 -DE/DX = 0.0 ! ! D78 D(10,9,12,14) 35.8214 -DE/DX = 0.0 ! ! D79 D(11,9,12,6) -134.0237 -DE/DX = 0.0 ! ! D80 D(11,9,12,8) -113.6389 -DE/DX = 0.0 ! ! D81 D(11,9,12,13) -18.0618 -DE/DX = 0.0 ! ! D82 D(11,9,12,14) -177.7598 -DE/DX = 0.0 ! ! D83 D(4,12,14,7) 23.6065 -DE/DX = 0.0 ! ! D84 D(4,12,14,15) 134.0465 -DE/DX = 0.0 ! ! D85 D(4,12,14,16) -79.5304 -DE/DX = 0.0 ! ! D86 D(9,12,14,7) 67.3376 -DE/DX = 0.0 ! ! D87 D(9,12,14,15) 177.7776 -DE/DX = 0.0 ! ! D88 D(9,12,14,16) -35.7993 -DE/DX = 0.0 ! ! D89 D(13,12,14,7) -92.3595 -DE/DX = 0.0 ! ! D90 D(13,12,14,15) 18.0805 -DE/DX = 0.0 ! ! D91 D(13,12,14,16) 164.5036 -DE/DX = 0.0 ! ! D92 D(7,14,16,4) -49.1548 -DE/DX = 0.0 ! ! D93 D(8,14,16,4) -31.9782 -DE/DX = 0.0 ! ! D94 D(12,14,16,4) 79.4418 -DE/DX = 0.0 ! ! D95 D(15,14,16,4) -132.4777 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|KM1710|02-Dec-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-1.66893401,1.7785224688,2.1324664912|H,-1.6433244373,0.87 03295404,2.7056422253|H,-2.6134050316,2.2923223234,2.1742868017|C,-0.5 028061349,2.5220636137,2.0016003998|H,-0.5834619268,3.536994323,1.6539 427028|C,0.7294836723,1.8887722586,1.8979359192|H,1.6135710887,2.48661 34081,1.7611643652|H,0.8978287821,0.9868447182,2.4566951266|C,-1.80565 86037,0.8982779687,0.3188653263|H,-1.9744804097,1.7998990038,-0.240188 8391|H,-2.6894447095,0.3000409605,0.4560137715|C,-0.5733068749,0.26543 87735,0.2151527966|H,-0.4923189031,-0.7494487514,0.5628565165|C,0.5926 76887,1.00937684,0.0840943892|H,1.5372280531,0.4958031713,0.0419760064 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 02 18:19:42 2012.