Entering Link 1 = C:\G09W\l1.exe PID= 4636. 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 25-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210Chai ropt1.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Chair TS optimisation 1 ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.10931 -0.24987 0.55119 H -0.77582 -0.55036 1.07656 H -0.00681 0.08884 -0.46132 C 1.35938 -0.29549 1.15389 H 1.41492 -0.64357 2.17007 C 2.54245 0.07881 0.53079 H 2.54783 0.43415 -0.48267 H 3.48416 0.02472 1.04071 C 2.47347 -2.22151 0.17994 H 3.36238 -1.97758 -0.36786 H 2.5916 -2.54188 1.19818 C 1.21615 -2.12775 -0.40175 H 1.15893 -1.80129 -1.42498 C 0.02785 -2.42776 0.2509 H 0.02381 -2.7582 1.27275 H -0.91936 -2.33905 -0.24375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.379 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7228 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.6115 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.4606 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.2028 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.5323 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.6157 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.4289 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.5625 calculate D2E/DX2 analytically ! ! R16 R(4,12) 2.4078 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.6711 calculate D2E/DX2 analytically ! ! R18 R(4,15) 2.8041 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.7516 calculate D2E/DX2 analytically ! ! R20 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R21 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R22 R(6,9) 2.3279 calculate D2E/DX2 analytically ! ! R23 R(6,10) 2.3893 calculate D2E/DX2 analytically ! ! R24 R(6,11) 2.7048 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.7382 calculate D2E/DX2 analytically ! ! R26 R(7,9) 2.7381 calculate D2E/DX2 analytically ! ! R27 R(8,9) 2.6092 calculate D2E/DX2 analytically ! ! R28 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R30 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R33 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R34 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4553 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4186 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.0458 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 120.9402 calculate D2E/DX2 analytically ! ! A5 A(2,1,15) 64.4325 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 64.8666 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 121.1261 calculate D2E/DX2 analytically ! ! A8 A(3,1,13) 62.4274 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 124.0479 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 85.2961 calculate D2E/DX2 analytically ! ! A11 A(4,1,13) 87.0914 calculate D2E/DX2 analytically ! ! A12 A(4,1,16) 119.2549 calculate D2E/DX2 analytically ! ! A13 A(12,1,15) 50.7818 calculate D2E/DX2 analytically ! ! A14 A(12,1,16) 52.7638 calculate D2E/DX2 analytically ! ! A15 A(13,1,14) 49.5455 calculate D2E/DX2 analytically ! ! A16 A(13,1,15) 70.481 calculate D2E/DX2 analytically ! ! A17 A(13,1,16) 56.1458 calculate D2E/DX2 analytically ! ! A18 A(15,1,16) 42.2741 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 117.8531 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 124.2939 calculate D2E/DX2 analytically ! ! A21 A(1,4,9) 105.3642 calculate D2E/DX2 analytically ! ! A22 A(1,4,11) 117.9832 calculate D2E/DX2 analytically ! ! A23 A(5,4,6) 117.8531 calculate D2E/DX2 analytically ! ! A24 A(5,4,11) 71.0431 calculate D2E/DX2 analytically ! ! A25 A(5,4,12) 111.5432 calculate D2E/DX2 analytically ! ! A26 A(5,4,14) 94.979 calculate D2E/DX2 analytically ! ! A27 A(5,4,15) 72.5617 calculate D2E/DX2 analytically ! ! A28 A(6,4,14) 119.2232 calculate D2E/DX2 analytically ! ! A29 A(6,4,15) 131.4215 calculate D2E/DX2 analytically ! ! A30 A(9,4,14) 57.3226 calculate D2E/DX2 analytically ! ! A31 A(9,4,15) 62.5504 calculate D2E/DX2 analytically ! ! A32 A(11,4,12) 51.1485 calculate D2E/DX2 analytically ! ! A33 A(11,4,14) 62.9843 calculate D2E/DX2 analytically ! ! A34 A(11,4,15) 57.2068 calculate D2E/DX2 analytically ! ! A35 A(12,4,15) 47.9897 calculate D2E/DX2 analytically ! ! A36 A(4,6,7) 121.1261 calculate D2E/DX2 analytically ! ! A37 A(4,6,8) 121.4186 calculate D2E/DX2 analytically ! ! A38 A(4,6,10) 103.2481 calculate D2E/DX2 analytically ! ! A39 A(7,6,8) 117.4553 calculate D2E/DX2 analytically ! ! A40 A(7,6,10) 85.8783 calculate D2E/DX2 analytically ! ! A41 A(7,6,11) 123.5963 calculate D2E/DX2 analytically ! ! A42 A(7,6,12) 87.0008 calculate D2E/DX2 analytically ! ! A43 A(8,6,10) 80.4483 calculate D2E/DX2 analytically ! ! A44 A(8,6,11) 79.5037 calculate D2E/DX2 analytically ! ! A45 A(8,6,12) 123.1413 calculate D2E/DX2 analytically ! ! A46 A(10,6,11) 41.6387 calculate D2E/DX2 analytically ! ! A47 A(10,6,12) 49.0464 calculate D2E/DX2 analytically ! ! A48 A(11,6,12) 46.531 calculate D2E/DX2 analytically ! ! A49 A(4,9,7) 48.7299 calculate D2E/DX2 analytically ! ! A50 A(4,9,8) 50.4112 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 113.8733 calculate D2E/DX2 analytically ! ! A52 A(5,9,6) 48.3733 calculate D2E/DX2 analytically ! ! A53 A(5,9,7) 68.2392 calculate D2E/DX2 analytically ! ! A54 A(5,9,8) 54.3182 calculate D2E/DX2 analytically ! ! A55 A(5,9,10) 123.9156 calculate D2E/DX2 analytically ! ! A56 A(5,9,11) 61.812 calculate D2E/DX2 analytically ! ! A57 A(5,9,12) 85.1764 calculate D2E/DX2 analytically ! ! A58 A(7,9,8) 40.0345 calculate D2E/DX2 analytically ! ! A59 A(7,9,10) 68.482 calculate D2E/DX2 analytically ! ! A60 A(7,9,11) 121.0492 calculate D2E/DX2 analytically ! ! A61 A(7,9,12) 81.8201 calculate D2E/DX2 analytically ! ! A62 A(8,9,10) 69.6089 calculate D2E/DX2 analytically ! ! A63 A(8,9,11) 84.3425 calculate D2E/DX2 analytically ! ! A64 A(8,9,12) 115.5195 calculate D2E/DX2 analytically ! ! A65 A(10,9,11) 117.4553 calculate D2E/DX2 analytically ! ! A66 A(10,9,12) 121.4186 calculate D2E/DX2 analytically ! ! A67 A(11,9,12) 121.1261 calculate D2E/DX2 analytically ! ! A68 A(1,12,6) 56.8274 calculate D2E/DX2 analytically ! ! A69 A(1,12,9) 107.866 calculate D2E/DX2 analytically ! ! A70 A(3,12,4) 51.526 calculate D2E/DX2 analytically ! ! A71 A(3,12,6) 62.3904 calculate D2E/DX2 analytically ! ! A72 A(3,12,9) 120.4164 calculate D2E/DX2 analytically ! ! A73 A(3,12,13) 71.7141 calculate D2E/DX2 analytically ! ! A74 A(4,12,13) 112.7574 calculate D2E/DX2 analytically ! ! A75 A(6,12,13) 96.037 calculate D2E/DX2 analytically ! ! A76 A(6,12,14) 115.3767 calculate D2E/DX2 analytically ! ! A77 A(9,12,13) 117.8531 calculate D2E/DX2 analytically ! ! A78 A(9,12,14) 124.2939 calculate D2E/DX2 analytically ! ! A79 A(13,12,14) 117.8531 calculate D2E/DX2 analytically ! ! A80 A(2,14,3) 43.7155 calculate D2E/DX2 analytically ! ! A81 A(2,14,4) 51.3036 calculate D2E/DX2 analytically ! ! A82 A(2,14,12) 107.7137 calculate D2E/DX2 analytically ! ! A83 A(2,14,15) 84.504 calculate D2E/DX2 analytically ! ! A84 A(2,14,16) 77.2975 calculate D2E/DX2 analytically ! ! A85 A(3,14,4) 47.9813 calculate D2E/DX2 analytically ! ! A86 A(3,14,15) 123.715 calculate D2E/DX2 analytically ! ! A87 A(3,14,16) 77.4722 calculate D2E/DX2 analytically ! ! A88 A(4,14,16) 122.0231 calculate D2E/DX2 analytically ! ! A89 A(12,14,15) 121.1261 calculate D2E/DX2 analytically ! ! A90 A(12,14,16) 121.4186 calculate D2E/DX2 analytically ! ! A91 A(15,14,16) 117.4553 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0134 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.985 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 105.1295 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) 82.2376 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -179.995 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0066 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -74.879 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) -97.7709 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) -124.8917 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) 55.11 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,9) -19.7756 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,11) -42.6675 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) -76.7896 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) 103.212 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,9) 28.3264 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,11) 5.4346 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,6) -147.0177 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,9) -117.715 calculate D2E/DX2 analytically ! ! D19 D(15,1,12,6) -122.6467 calculate D2E/DX2 analytically ! ! D20 D(15,1,12,9) -93.3441 calculate D2E/DX2 analytically ! ! D21 D(16,1,12,6) -177.2425 calculate D2E/DX2 analytically ! ! D22 D(16,1,12,9) -147.9398 calculate D2E/DX2 analytically ! ! D23 D(1,3,12,14) 57.3681 calculate D2E/DX2 analytically ! ! D24 D(1,4,6,7) 0.008 calculate D2E/DX2 analytically ! ! D25 D(1,4,6,8) -179.9899 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,10) -93.1972 calculate D2E/DX2 analytically ! ! D27 D(5,4,6,7) -179.9904 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,8) 0.0117 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,10) 86.8044 calculate D2E/DX2 analytically ! ! D30 D(14,4,6,7) 65.9249 calculate D2E/DX2 analytically ! ! D31 D(14,4,6,8) -114.073 calculate D2E/DX2 analytically ! ! D32 D(14,4,6,10) -27.2803 calculate D2E/DX2 analytically ! ! D33 D(15,4,6,7) 89.1954 calculate D2E/DX2 analytically ! ! D34 D(15,4,6,8) -90.8025 calculate D2E/DX2 analytically ! ! D35 D(15,4,6,10) -4.0097 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,7) 94.9321 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,8) 148.3369 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,10) 117.7004 calculate D2E/DX2 analytically ! ! D39 D(14,4,9,7) 123.5711 calculate D2E/DX2 analytically ! ! D40 D(14,4,9,8) 176.9758 calculate D2E/DX2 analytically ! ! D41 D(14,4,9,10) 146.3394 calculate D2E/DX2 analytically ! ! D42 D(15,4,9,7) 148.8727 calculate D2E/DX2 analytically ! ! D43 D(15,4,9,8) -157.7225 calculate D2E/DX2 analytically ! ! D44 D(15,4,9,10) 171.641 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,3) 140.1311 calculate D2E/DX2 analytically ! ! D46 D(5,4,12,13) 179.9595 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,3) -179.9063 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,13) -140.0779 calculate D2E/DX2 analytically ! ! D49 D(15,4,12,3) 102.2425 calculate D2E/DX2 analytically ! ! D50 D(15,4,12,13) 142.0708 calculate D2E/DX2 analytically ! ! D51 D(5,4,14,2) 89.6163 calculate D2E/DX2 analytically ! ! D52 D(5,4,14,3) 147.962 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,16) 123.1766 calculate D2E/DX2 analytically ! ! D54 D(6,4,14,2) -144.5026 calculate D2E/DX2 analytically ! ! D55 D(6,4,14,3) -86.1569 calculate D2E/DX2 analytically ! ! D56 D(6,4,14,16) -110.9423 calculate D2E/DX2 analytically ! ! D57 D(9,4,14,2) -176.8505 calculate D2E/DX2 analytically ! ! D58 D(9,4,14,3) -118.5048 calculate D2E/DX2 analytically ! ! D59 D(9,4,14,16) -143.2902 calculate D2E/DX2 analytically ! ! D60 D(11,4,14,2) 155.3834 calculate D2E/DX2 analytically ! ! D61 D(11,4,14,3) -146.2709 calculate D2E/DX2 analytically ! ! D62 D(11,4,14,16) -171.0563 calculate D2E/DX2 analytically ! ! D63 D(14,4,15,1) -52.1422 calculate D2E/DX2 analytically ! ! D64 D(9,6,11,4) -106.4393 calculate D2E/DX2 analytically ! ! D65 D(7,6,12,1) -96.217 calculate D2E/DX2 analytically ! ! D66 D(7,6,12,3) -67.849 calculate D2E/DX2 analytically ! ! D67 D(7,6,12,13) -2.1395 calculate D2E/DX2 analytically ! ! D68 D(7,6,12,14) -126.9002 calculate D2E/DX2 analytically ! ! D69 D(8,6,12,1) 142.64 calculate D2E/DX2 analytically ! ! D70 D(8,6,12,3) 171.008 calculate D2E/DX2 analytically ! ! D71 D(8,6,12,13) -123.2825 calculate D2E/DX2 analytically ! ! D72 D(8,6,12,14) 111.9568 calculate D2E/DX2 analytically ! ! D73 D(10,6,12,1) 176.6391 calculate D2E/DX2 analytically ! ! D74 D(10,6,12,3) -154.9929 calculate D2E/DX2 analytically ! ! D75 D(10,6,12,13) -89.2835 calculate D2E/DX2 analytically ! ! D76 D(10,6,12,14) 145.9559 calculate D2E/DX2 analytically ! ! D77 D(11,6,12,1) 119.378 calculate D2E/DX2 analytically ! ! D78 D(11,6,12,3) 147.746 calculate D2E/DX2 analytically ! ! D79 D(11,6,12,13) -146.5446 calculate D2E/DX2 analytically ! ! D80 D(11,6,12,14) 88.6947 calculate D2E/DX2 analytically ! ! D81 D(5,9,12,1) 19.2124 calculate D2E/DX2 analytically ! ! D82 D(5,9,12,3) 43.0271 calculate D2E/DX2 analytically ! ! D83 D(5,9,12,13) 127.2142 calculate D2E/DX2 analytically ! ! D84 D(5,9,12,14) -52.7841 calculate D2E/DX2 analytically ! ! D85 D(7,9,12,1) -49.4573 calculate D2E/DX2 analytically ! ! D86 D(7,9,12,3) -25.6426 calculate D2E/DX2 analytically ! ! D87 D(7,9,12,13) 58.5446 calculate D2E/DX2 analytically ! ! D88 D(7,9,12,14) -121.4538 calculate D2E/DX2 analytically ! ! D89 D(8,9,12,1) -27.2426 calculate D2E/DX2 analytically ! ! D90 D(8,9,12,3) -3.4279 calculate D2E/DX2 analytically ! ! D91 D(8,9,12,13) 80.7592 calculate D2E/DX2 analytically ! ! D92 D(8,9,12,14) -99.2391 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,1) -107.9884 calculate D2E/DX2 analytically ! ! D94 D(10,9,12,3) -84.1738 calculate D2E/DX2 analytically ! ! D95 D(10,9,12,13) 0.0134 calculate D2E/DX2 analytically ! ! D96 D(10,9,12,14) -179.985 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,1) 72.0031 calculate D2E/DX2 analytically ! ! D98 D(11,9,12,3) 95.8178 calculate D2E/DX2 analytically ! ! D99 D(11,9,12,13) -179.995 calculate D2E/DX2 analytically ! ! D100 D(11,9,12,14) 0.0066 calculate D2E/DX2 analytically ! ! D101 D(6,12,14,2) 26.8117 calculate D2E/DX2 analytically ! ! D102 D(6,12,14,15) -67.5138 calculate D2E/DX2 analytically ! ! D103 D(6,12,14,16) 112.4883 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,2) 94.3334 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) 0.008 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) -179.9899 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,2) -85.6649 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) -179.9904 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 0.0117 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109308 -0.249874 0.551192 2 1 0 -0.775816 -0.550357 1.076561 3 1 0 -0.006814 0.088835 -0.461324 4 6 0 1.359382 -0.295492 1.153888 5 1 0 1.414924 -0.643572 2.170066 6 6 0 2.542454 0.078806 0.530789 7 1 0 2.547831 0.434151 -0.482670 8 1 0 3.484156 0.024717 1.040707 9 6 0 2.473473 -2.221513 0.179938 10 1 0 3.362381 -1.977577 -0.367861 11 1 0 2.591597 -2.541877 1.198177 12 6 0 1.216150 -2.127749 -0.401746 13 1 0 1.158928 -1.801288 -1.424982 14 6 0 0.027850 -2.427760 0.250900 15 1 0 0.023806 -2.758204 1.272755 16 1 0 -0.919358 -2.339053 -0.243746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072262 0.000000 3 H 1.073963 1.834399 0.000000 4 C 1.388528 2.151745 2.150141 0.000000 5 H 2.116692 2.450262 3.079281 1.075576 0.000000 6 C 2.455330 3.421202 2.735535 1.388528 2.116692 7 H 2.735535 3.800932 2.577966 2.150141 3.079281 8 H 3.421202 4.298762 3.800932 2.151745 2.450262 9 C 3.100720 3.762256 3.449746 2.428854 2.751551 10 H 3.796327 4.609553 3.953513 3.026076 3.466011 11 H 3.440004 3.914129 4.052941 2.562530 2.435711 12 C 2.378992 2.939640 2.532279 2.407836 2.975988 13 H 2.722839 3.400850 2.420776 2.993021 3.785526 14 C 2.200000 2.202780 2.615668 2.671130 2.964878 15 H 2.611452 2.356369 3.333706 2.804076 2.685525 16 H 2.460640 2.227835 2.602829 3.364845 3.761651 6 7 8 9 10 6 C 0.000000 7 H 1.073963 0.000000 8 H 1.072262 1.834399 0.000000 9 C 2.327944 2.738089 2.609206 0.000000 10 H 2.389260 2.548157 2.451138 1.072262 0.000000 11 H 2.704774 3.418173 2.721923 1.073963 1.834399 12 C 2.738172 2.888469 3.443491 1.388528 2.151745 13 H 3.045314 2.795387 3.849754 2.116692 2.450262 14 C 3.561523 3.883164 4.310974 2.455330 3.421202 15 H 3.865582 4.432081 4.446630 2.735535 3.800932 16 H 4.293028 4.446250 5.160249 3.421202 4.298762 11 12 13 14 15 11 H 0.000000 12 C 2.150141 0.000000 13 H 3.079281 1.075576 0.000000 14 C 2.735535 1.388528 2.116692 0.000000 15 H 2.577966 2.150141 3.079281 1.073963 0.000000 16 H 3.800932 2.151745 2.450262 1.072262 1.834399 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 -0.281622 -1.488539 0.202299 2 1 0 -1.059661 -1.984580 -0.343910 3 1 0 -0.328368 -1.525620 1.274603 4 6 0 0.748532 -0.822911 -0.448648 5 1 0 0.743619 -0.818874 -1.524205 6 6 0 1.784631 -0.162181 0.197839 7 1 0 1.841214 -0.133212 1.269919 8 1 0 2.557692 0.337929 -0.351717 9 6 0 0.247186 1.540399 -0.198153 10 1 0 0.989347 2.085618 0.351102 11 1 0 0.307791 1.564022 -1.270144 12 6 0 -0.755190 0.829795 0.448602 13 1 0 -0.766140 0.842140 1.524052 14 6 0 -1.744338 0.104272 -0.201945 15 1 0 -1.783067 0.055975 -1.274123 16 1 0 -2.497625 -0.428411 0.344456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8532789 3.8146034 2.5302508 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 232.3209134393 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) = -231.535204221 A.U. after 14 cycles Convg = 0.3047D-08 -V/T = 2.0013 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= 7.19D-02 1.11D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-03 1.42D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.45D-05 9.56D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.68D-07 6.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.59D-10 4.22D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.91D-12 3.09D-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 -- -11.18702 -11.17971 -11.16212 -11.15687 -11.15485 Alpha occ. eigenvalues -- -11.15142 -1.10512 -1.02620 -0.94857 -0.87518 Alpha occ. eigenvalues -- -0.76401 -0.75766 -0.65107 -0.64051 -0.61062 Alpha occ. eigenvalues -- -0.58513 -0.54382 -0.51767 -0.51209 -0.49429 Alpha occ. eigenvalues -- -0.49267 -0.28890 -0.25452 Alpha virt. eigenvalues -- 0.11294 0.21851 0.25947 0.26653 0.27312 Alpha virt. eigenvalues -- 0.30232 0.32155 0.33683 0.36169 0.37992 Alpha virt. eigenvalues -- 0.38050 0.38448 0.43588 0.52488 0.54899 Alpha virt. eigenvalues -- 0.57805 0.61552 0.87076 0.87420 0.92160 Alpha virt. eigenvalues -- 0.94825 0.96722 1.01658 1.03930 1.06103 Alpha virt. eigenvalues -- 1.07045 1.08654 1.10278 1.13710 1.18912 Alpha virt. eigenvalues -- 1.21922 1.29422 1.30204 1.32406 1.35386 Alpha virt. eigenvalues -- 1.35571 1.38126 1.41283 1.41692 1.42773 Alpha virt. eigenvalues -- 1.47597 1.56896 1.58558 1.65103 1.74511 Alpha virt. eigenvalues -- 1.80791 1.85354 2.07675 2.19214 2.32035 Alpha virt. eigenvalues -- 2.63287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442492 0.395616 0.399620 0.457696 -0.038397 -0.092306 2 H 0.395616 0.456960 -0.019443 -0.045627 -0.001312 0.002364 3 H 0.399620 -0.019443 0.463836 -0.052002 0.001861 0.001565 4 C 0.457696 -0.045627 -0.052002 5.407292 0.405497 0.488936 5 H -0.038397 -0.001312 0.001861 0.405497 0.448771 -0.038026 6 C -0.092306 0.002364 0.001565 0.488936 -0.038026 5.281580 7 H 0.001620 0.000009 0.001488 -0.051219 0.001838 0.394431 8 H 0.002362 -0.000043 0.000017 -0.045989 -0.001312 0.390380 9 C -0.037908 0.000416 0.000889 -0.098376 -0.000116 0.023112 10 H 0.000257 -0.000002 -0.000007 -0.001671 0.000068 -0.005568 11 H 0.000870 -0.000012 -0.000003 -0.002488 0.000280 -0.006001 12 C -0.114907 -0.002216 -0.002384 -0.157304 0.000677 -0.045664 13 H -0.000303 0.000098 0.000377 0.000826 0.000025 0.000698 14 C 0.055276 -0.014656 -0.009250 -0.053502 0.000642 -0.006358 15 H -0.008070 -0.000744 0.000415 0.000065 0.000659 0.000131 16 H -0.008467 -0.002139 0.000093 0.001047 0.000018 -0.000008 7 8 9 10 11 12 1 C 0.001620 0.002362 -0.037908 0.000257 0.000870 -0.114907 2 H 0.000009 -0.000043 0.000416 -0.000002 -0.000012 -0.002216 3 H 0.001488 0.000017 0.000889 -0.000007 -0.000003 -0.002384 4 C -0.051219 -0.045989 -0.098376 -0.001671 -0.002488 -0.157304 5 H 0.001838 -0.001312 -0.000116 0.000068 0.000280 0.000677 6 C 0.394431 0.390380 0.023112 -0.005568 -0.006001 -0.045664 7 H 0.458536 -0.020979 -0.003784 -0.000257 0.000219 0.000264 8 H -0.020979 0.451210 -0.002885 -0.000875 0.000094 0.000636 9 C -0.003784 -0.002885 5.380853 0.396945 0.401339 0.506398 10 H -0.000257 -0.000875 0.396945 0.459692 -0.020941 -0.046182 11 H 0.000219 0.000094 0.401339 -0.020941 0.475297 -0.054758 12 C 0.000264 0.000636 0.506398 -0.046182 -0.054758 5.420490 13 H 0.000424 0.000010 -0.035283 -0.001475 0.001890 0.405887 14 C 0.000110 -0.000015 -0.094765 0.002430 0.001418 0.442036 15 H 0.000004 0.000001 0.001953 0.000011 0.001465 -0.049399 16 H 0.000001 0.000000 0.002376 -0.000044 0.000014 -0.045329 13 14 15 16 1 C -0.000303 0.055276 -0.008070 -0.008467 2 H 0.000098 -0.014656 -0.000744 -0.002139 3 H 0.000377 -0.009250 0.000415 0.000093 4 C 0.000826 -0.053502 0.000065 0.001047 5 H 0.000025 0.000642 0.000659 0.000018 6 C 0.000698 -0.006358 0.000131 -0.000008 7 H 0.000424 0.000110 0.000004 0.000001 8 H 0.000010 -0.000015 0.000001 0.000000 9 C -0.035283 -0.094765 0.001953 0.002376 10 H -0.001475 0.002430 0.000011 -0.000044 11 H 0.001890 0.001418 0.001465 0.000014 12 C 0.405887 0.442036 -0.049399 -0.045329 13 H 0.449066 -0.041126 0.001821 -0.001236 14 C -0.041126 5.343153 0.393502 0.389980 15 H 0.001821 0.393502 0.452248 -0.020186 16 H -0.001236 0.389980 -0.020186 0.448227 Mulliken atomic charges: 1 1 C -0.455452 2 H 0.230732 3 H 0.212928 4 C -0.253181 5 H 0.218828 6 C -0.389268 7 H 0.217294 8 H 0.227389 9 C -0.441162 10 H 0.217618 11 H 0.201316 12 C -0.258245 13 H 0.218301 14 C -0.408874 15 H 0.226124 16 H 0.235652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011791 4 C -0.034353 6 C 0.055415 9 C -0.022228 12 C -0.039945 14 C 0.052902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870556 2 H 0.454986 3 H 0.382497 4 C -0.469845 5 H 0.430300 6 C -0.847441 7 H 0.399066 8 H 0.526544 9 C -0.895004 10 H 0.473013 11 H 0.372955 12 C -0.469778 13 H 0.433464 14 C -0.831157 15 H 0.396164 16 H 0.514792 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033073 2 H 0.000000 3 H 0.000000 4 C -0.039545 5 H 0.000000 6 C 0.078169 7 H 0.000000 8 H 0.000000 9 C -0.049036 10 H 0.000000 11 H 0.000000 12 C -0.036314 13 H 0.000000 14 C 0.079800 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 564.7625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1433 Y= -0.2113 Z= 0.0074 Tot= 0.2554 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6046 YY= -45.3008 ZZ= -35.6146 XY= 5.6309 XZ= 0.6397 YZ= -0.3105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9021 YY= -5.7942 ZZ= 3.8921 XY= 5.6309 XZ= 0.6397 YZ= -0.3105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1299 YYY= 0.0337 ZZZ= 0.0417 XYY= 0.0354 XXY= -0.4935 XXZ= -0.0051 XZZ= -0.0662 YZZ= -0.1633 YYZ= 0.2627 XYZ= -0.0960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.9949 YYYY= -337.2197 ZZZZ= -91.8419 XXXY= 25.5721 XXXZ= -0.9333 YYYX= 22.3073 YYYZ= 0.8091 ZZZX= 1.7024 ZZZY= -0.9927 XXYY= -118.5588 XXZZ= -75.5932 YYZZ= -66.1044 XXYZ= -1.1496 YYXZ= 1.8851 ZZXY= 2.6593 N-N= 2.323209134393D+02 E-N=-1.002829491961D+03 KE= 2.312372992227D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.894 7.540 67.271 5.927 -5.962 50.799 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 0.005244730 -0.023096871 0.017492590 2 1 -0.001685965 0.021203462 0.007449846 3 1 -0.001873014 0.004209017 0.003630174 4 6 0.003017805 0.096446311 0.021703418 5 1 0.000208906 -0.000412760 -0.001284589 6 6 -0.033394157 -0.033246745 0.019599126 7 1 -0.000493998 0.002444760 0.001931912 8 1 -0.001660130 0.005343913 0.001901204 9 6 -0.023377674 0.010488543 -0.025624267 10 1 -0.000319273 -0.011162250 -0.003791726 11 1 0.001498544 -0.003694676 -0.003147316 12 6 0.032082706 -0.095970846 -0.023191856 13 1 -0.000315088 0.000292043 0.001186044 14 6 0.019066634 0.042996244 -0.011760501 15 1 0.000372328 -0.004862008 -0.002692368 16 1 0.001627647 -0.010978139 -0.003401692 ------------------------------------------------------------------- Cartesian Forces: Max 0.096446311 RMS 0.024416597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023496289 RMS 0.004409963 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 --- -0.02715 0.00034 0.00346 0.00368 0.00715 Eigenvalues --- 0.00816 0.00887 0.00935 0.01009 0.01027 Eigenvalues --- 0.01090 0.01142 0.01182 0.01337 0.01370 Eigenvalues --- 0.01493 0.02221 0.02257 0.02597 0.02728 Eigenvalues --- 0.03770 0.04128 0.04618 0.05149 0.05914 Eigenvalues --- 0.06134 0.06369 0.07600 0.16801 0.21679 Eigenvalues --- 0.23210 0.24770 0.25875 0.26970 0.28253 Eigenvalues --- 0.29774 0.30069 0.32220 0.32450 0.33010 Eigenvalues --- 0.33394 0.34761 Eigenvectors required to have negative eigenvalues: R6 R22 R26 D2 R11 1 -0.29341 0.26356 0.18709 0.18495 -0.18277 R7 R27 R8 R24 D96 1 -0.17999 0.17470 -0.16447 0.16400 0.16351 RFO step: Lambda0=2.117557979D-03 Lambda=-4.25507831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.01272400 RMS(Int)= 0.00029636 Iteration 2 RMS(Cart)= 0.00014332 RMS(Int)= 0.00024050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02628 -0.00410 0.00000 -0.00319 -0.00314 2.02314 R2 2.02950 0.00046 0.00000 0.00105 0.00071 2.03020 R3 2.62394 -0.01043 0.00000 -0.02182 -0.02213 2.60181 R4 4.49564 0.01026 0.00000 0.08855 0.08856 4.58421 R5 5.14542 0.00837 0.00000 0.08900 0.08899 5.23441 R6 4.15740 0.00002 0.00000 0.02525 0.02556 4.18296 R7 4.93493 -0.00266 0.00000 0.00206 0.00194 4.93687 R8 4.64994 0.00335 0.00000 0.03790 0.03797 4.68790 R9 4.16265 0.00954 0.00000 0.07493 0.07495 4.23760 R10 4.78531 0.00656 0.00000 0.05347 0.05360 4.83892 R11 4.94290 -0.00484 0.00000 -0.00509 -0.00529 4.93761 R12 2.03254 -0.00243 0.00000 -0.00379 -0.00379 2.02876 R13 2.62394 -0.02350 0.00000 -0.01784 -0.01668 2.60725 R14 4.58987 0.00700 0.00000 0.06618 0.06611 4.65598 R15 4.84248 0.00508 0.00000 0.04952 0.04962 4.89210 R16 4.55015 0.01689 0.00000 0.11573 0.11546 4.66562 R17 5.04770 -0.00116 0.00000 0.02558 0.02583 5.07353 R18 5.29894 0.00024 0.00000 0.00943 0.00956 5.30850 R19 5.19968 0.00707 0.00000 0.07322 0.07311 5.27279 R20 2.02950 0.00321 0.00000 0.00229 0.00249 2.03199 R21 2.02628 -0.00231 0.00000 -0.00043 -0.00050 2.02578 R22 4.39918 0.00196 0.00000 -0.05101 -0.05080 4.34838 R23 4.51505 0.00813 0.00000 0.02409 0.02411 4.53915 R24 5.11128 -0.00398 0.00000 -0.05655 -0.05677 5.05451 R25 5.17440 -0.00585 0.00000 -0.00746 -0.00766 5.16673 R26 5.17424 -0.00201 0.00000 -0.05759 -0.05768 5.11655 R27 4.93068 0.00284 0.00000 -0.02409 -0.02421 4.90647 R28 2.02628 -0.00471 0.00000 -0.00297 -0.00295 2.02333 R29 2.02950 0.00144 0.00000 0.00135 0.00113 2.03063 R30 2.62394 -0.02201 0.00000 -0.01559 -0.01548 2.60846 R31 2.03254 -0.00398 0.00000 -0.00422 -0.00436 2.02818 R32 2.62394 -0.01182 0.00000 -0.02320 -0.02310 2.60084 R33 2.02950 0.00189 0.00000 0.00152 0.00130 2.03079 R34 2.02628 -0.00164 0.00000 -0.00078 -0.00085 2.02544 A1 2.04998 -0.00147 0.00000 -0.00396 -0.00394 2.04604 A2 2.11915 0.00121 0.00000 0.00518 0.00494 2.12410 A3 1.93812 0.00147 0.00000 0.01170 0.01165 1.94977 A4 2.11080 0.00045 0.00000 0.00320 0.00325 2.11405 A5 1.12456 0.00371 0.00000 0.02514 0.02513 1.14969 A6 1.13214 0.00484 0.00000 0.02339 0.02338 1.15552 A7 2.11405 0.00026 0.00000 -0.00122 -0.00118 2.11287 A8 1.08956 0.00005 0.00000 -0.00583 -0.00582 1.08374 A9 2.16505 -0.00239 0.00000 -0.01581 -0.01597 2.14908 A10 1.48870 -0.00232 0.00000 -0.01061 -0.01071 1.47799 A11 1.52003 0.00301 0.00000 0.01445 0.01439 1.53442 A12 2.08139 0.00146 0.00000 0.00353 0.00359 2.08498 A13 0.88631 -0.00180 0.00000 -0.01063 -0.01068 0.87562 A14 0.92090 -0.00434 0.00000 -0.01841 -0.01826 0.90264 A15 0.86473 -0.00448 0.00000 -0.02083 -0.02074 0.84399 A16 1.23013 -0.00289 0.00000 -0.01759 -0.01756 1.21256 A17 0.97993 -0.00447 0.00000 -0.02082 -0.02068 0.95925 A18 0.73782 -0.00071 0.00000 -0.00392 -0.00403 0.73380 A19 2.05692 -0.00030 0.00000 0.00672 0.00660 2.06352 A20 2.16934 -0.00169 0.00000 -0.00339 -0.00425 2.16509 A21 1.83895 -0.00695 0.00000 -0.01602 -0.01595 1.82300 A22 2.05920 -0.00614 0.00000 -0.01704 -0.01711 2.04209 A23 2.05692 0.00199 0.00000 -0.00332 -0.00366 2.05326 A24 1.23994 0.00127 0.00000 0.01233 0.01227 1.25221 A25 1.94680 -0.00205 0.00000 0.00037 0.00035 1.94714 A26 1.65770 0.00039 0.00000 0.01139 0.01128 1.66898 A27 1.26644 0.00007 0.00000 0.01216 0.01213 1.27857 A28 2.08084 -0.00683 0.00000 -0.05255 -0.05275 2.02809 A29 2.29374 -0.00548 0.00000 -0.05455 -0.05469 2.23904 A30 1.00047 -0.00814 0.00000 -0.01866 -0.01866 0.98181 A31 1.09171 -0.00613 0.00000 -0.01480 -0.01484 1.07687 A32 0.89271 -0.00549 0.00000 -0.01920 -0.01899 0.87372 A33 1.09928 -0.00646 0.00000 -0.01779 -0.01787 1.08141 A34 0.99845 -0.00527 0.00000 -0.01338 -0.01349 0.98496 A35 0.83758 -0.00222 0.00000 -0.01083 -0.01094 0.82664 A36 2.11405 0.00310 0.00000 0.00317 0.00268 2.11673 A37 2.11915 -0.00154 0.00000 0.00172 0.00079 2.11995 A38 1.80202 0.00399 0.00000 0.04679 0.04690 1.84892 A39 2.04998 -0.00156 0.00000 -0.00489 -0.00511 2.04487 A40 1.49886 -0.00282 0.00000 -0.00734 -0.00743 1.49143 A41 2.15716 -0.00262 0.00000 -0.00168 -0.00189 2.15527 A42 1.51845 -0.00095 0.00000 -0.00526 -0.00529 1.51316 A43 1.40409 0.00189 0.00000 0.01147 0.01140 1.41549 A44 1.38760 -0.00004 0.00000 0.00936 0.00931 1.39691 A45 2.14922 -0.00305 0.00000 0.00975 0.00956 2.15878 A46 0.72673 -0.00116 0.00000 0.00445 0.00423 0.73096 A47 0.85602 -0.00560 0.00000 -0.00364 -0.00388 0.85214 A48 0.81212 -0.00222 0.00000 0.00230 0.00222 0.81434 A49 0.85050 -0.00366 0.00000 0.00013 -0.00005 0.85045 A50 0.87984 -0.00672 0.00000 -0.00612 -0.00627 0.87358 A51 1.98746 -0.00212 0.00000 0.02952 0.02938 2.01684 A52 0.84427 -0.00587 0.00000 -0.01230 -0.01255 0.83172 A53 1.19100 -0.00390 0.00000 -0.00585 -0.00594 1.18506 A54 0.94803 -0.00660 0.00000 -0.01105 -0.01116 0.93687 A55 2.16273 -0.00257 0.00000 0.02181 0.02174 2.18447 A56 1.07882 0.00028 0.00000 0.00109 0.00110 1.07992 A57 1.48661 0.00557 0.00000 0.01998 0.01998 1.50659 A58 0.69873 -0.00018 0.00000 0.00558 0.00558 0.70432 A59 1.19524 0.00254 0.00000 0.03051 0.03055 1.22578 A60 2.11271 -0.00291 0.00000 -0.00044 -0.00052 2.11219 A61 1.42803 0.00128 0.00000 0.01615 0.01623 1.44426 A62 1.21490 0.00400 0.00000 0.03270 0.03277 1.24768 A63 1.47205 -0.00376 0.00000 -0.00617 -0.00624 1.46582 A64 2.01620 0.00107 0.00000 0.02198 0.02199 2.03819 A65 2.04998 -0.00257 0.00000 -0.00231 -0.00245 2.04753 A66 2.11915 -0.00125 0.00000 0.00303 0.00195 2.12110 A67 2.11405 0.00382 0.00000 -0.00071 -0.00097 2.11308 A68 0.99182 -0.00770 0.00000 -0.01588 -0.01589 0.97593 A69 1.88262 -0.00446 0.00000 -0.02913 -0.02899 1.85363 A70 0.89930 -0.00440 0.00000 -0.02163 -0.02138 0.87792 A71 1.08892 -0.00652 0.00000 -0.01463 -0.01465 1.07426 A72 2.10166 -0.00393 0.00000 -0.03187 -0.03183 2.06984 A73 1.25165 0.00112 0.00000 0.01088 0.01089 1.26254 A74 1.96799 -0.00201 0.00000 -0.00143 -0.00141 1.96658 A75 1.67616 0.00095 0.00000 0.01003 0.01015 1.68631 A76 2.01370 -0.00911 0.00000 -0.03074 -0.03100 1.98270 A77 2.05692 0.00116 0.00000 0.00355 0.00349 2.06042 A78 2.16934 -0.00176 0.00000 -0.00274 -0.00355 2.16579 A79 2.05692 0.00059 0.00000 -0.00081 -0.00095 2.05598 A80 0.76298 -0.00087 0.00000 -0.00388 -0.00407 0.75891 A81 0.89542 -0.00327 0.00000 -0.01254 -0.01259 0.88283 A82 1.87996 0.00479 0.00000 0.02585 0.02593 1.90589 A83 1.47487 -0.00212 0.00000 -0.00765 -0.00775 1.46713 A84 1.34910 0.00244 0.00000 0.00794 0.00786 1.35695 A85 0.83743 -0.00140 0.00000 -0.00640 -0.00652 0.83091 A86 2.15923 -0.00160 0.00000 -0.01079 -0.01102 2.14822 A87 1.35214 0.00177 0.00000 0.00977 0.00974 1.36189 A88 2.12971 -0.00010 0.00000 0.00030 0.00014 2.12984 A89 2.11405 0.00322 0.00000 0.00515 0.00517 2.11922 A90 2.11915 0.00014 0.00000 0.00081 0.00048 2.11963 A91 2.04998 -0.00336 0.00000 -0.00596 -0.00612 2.04386 D1 0.00023 0.00663 0.00000 0.02522 0.02538 0.02561 D2 -3.14133 -0.00051 0.00000 -0.03123 -0.03116 3.11070 D3 1.83486 0.00338 0.00000 0.02767 0.02763 1.86248 D4 1.43532 0.00521 0.00000 0.03556 0.03535 1.47066 D5 -3.14151 0.00124 0.00000 0.00479 0.00486 -3.13664 D6 0.00011 -0.00591 0.00000 -0.05166 -0.05167 -0.05156 D7 -1.30688 -0.00201 0.00000 0.00723 0.00712 -1.29977 D8 -1.70642 -0.00018 0.00000 0.01513 0.01483 -1.69159 D9 -2.17977 0.00350 0.00000 0.00916 0.00909 -2.17068 D10 0.96185 -0.00365 0.00000 -0.04729 -0.04745 0.91440 D11 -0.34515 0.00025 0.00000 0.01161 0.01134 -0.33381 D12 -0.74469 0.00208 0.00000 0.01950 0.01905 -0.72564 D13 -1.34023 -0.00066 0.00000 -0.00798 -0.00795 -1.34818 D14 1.80139 -0.00780 0.00000 -0.06444 -0.06449 1.73690 D15 0.49439 -0.00390 0.00000 -0.00554 -0.00570 0.48869 D16 0.09485 -0.00207 0.00000 0.00236 0.00201 0.09686 D17 -2.56594 -0.00086 0.00000 -0.00552 -0.00546 -2.57140 D18 -2.05452 -0.00101 0.00000 -0.01617 -0.01623 -2.07075 D19 -2.14059 0.00129 0.00000 0.00834 0.00841 -2.13218 D20 -1.62916 0.00114 0.00000 -0.00231 -0.00237 -1.63153 D21 -3.09346 -0.00040 0.00000 0.00135 0.00146 -3.09200 D22 -2.58204 -0.00055 0.00000 -0.00930 -0.00932 -2.59135 D23 1.00126 -0.00057 0.00000 -0.00780 -0.00776 0.99351 D24 0.00014 0.00665 0.00000 0.06372 0.06382 0.06395 D25 -3.14142 0.00241 0.00000 0.00076 0.00059 -3.14083 D26 -1.62660 0.00673 0.00000 0.04275 0.04269 -1.58391 D27 -3.14143 -0.00049 0.00000 0.00727 0.00759 -3.13384 D28 0.00020 -0.00473 0.00000 -0.05570 -0.05564 -0.05544 D29 1.51502 -0.00041 0.00000 -0.01370 -0.01354 1.50148 D30 1.15061 0.00292 0.00000 0.03755 0.03701 1.18761 D31 -1.99095 -0.00131 0.00000 -0.02542 -0.02622 -2.01717 D32 -0.47613 0.00300 0.00000 0.01658 0.01588 -0.46025 D33 1.55675 0.00060 0.00000 0.02224 0.02267 1.57943 D34 -1.58480 -0.00364 0.00000 -0.04073 -0.04055 -1.62536 D35 -0.06998 0.00067 0.00000 0.00127 0.00155 -0.06844 D36 1.65688 -0.00151 0.00000 -0.00701 -0.00677 1.65011 D37 2.58897 0.00284 0.00000 0.00359 0.00399 2.59296 D38 2.05426 0.00258 0.00000 0.00207 0.00239 2.05665 D39 2.15672 -0.00264 0.00000 -0.00845 -0.00830 2.14842 D40 3.08881 0.00171 0.00000 0.00216 0.00245 3.09126 D41 2.55410 0.00145 0.00000 0.00063 0.00085 2.55496 D42 2.59832 -0.00088 0.00000 -0.00592 -0.00578 2.59254 D43 -2.75278 0.00347 0.00000 0.00468 0.00497 -2.74780 D44 2.99570 0.00322 0.00000 0.00315 0.00338 2.99908 D45 2.44575 0.00120 0.00000 0.01019 0.01003 2.45578 D46 3.14089 -0.00007 0.00000 0.00026 0.00018 3.14107 D47 -3.13996 -0.00133 0.00000 0.00437 0.00427 -3.13569 D48 -2.44482 -0.00260 0.00000 -0.00556 -0.00558 -2.45040 D49 1.78447 0.00099 0.00000 0.00308 0.00309 1.78756 D50 2.47960 -0.00027 0.00000 -0.00685 -0.00676 2.47285 D51 1.56410 -0.00040 0.00000 0.00171 0.00180 1.56590 D52 2.58242 0.00076 0.00000 0.00583 0.00578 2.58821 D53 2.14984 -0.00130 0.00000 -0.00716 -0.00721 2.14263 D54 -2.52205 -0.00111 0.00000 -0.02079 -0.02029 -2.54234 D55 -1.50372 0.00006 0.00000 -0.01668 -0.01631 -1.52003 D56 -1.93631 -0.00200 0.00000 -0.02967 -0.02930 -1.96561 D57 -3.08662 0.00014 0.00000 0.00294 0.00283 -3.08380 D58 -2.06830 0.00130 0.00000 0.00706 0.00681 -2.06149 D59 -2.50089 -0.00076 0.00000 -0.00594 -0.00618 -2.50706 D60 2.71195 -0.00126 0.00000 0.00352 0.00332 2.71527 D61 -2.55291 -0.00010 0.00000 0.00764 0.00731 -2.54560 D62 -2.98550 -0.00215 0.00000 -0.00535 -0.00569 -2.99118 D63 -0.91005 -0.00263 0.00000 -0.00511 -0.00528 -0.91533 D64 -1.85772 -0.00235 0.00000 -0.02403 -0.02386 -1.88158 D65 -1.67930 -0.00110 0.00000 -0.00294 -0.00284 -1.68214 D66 -1.18419 0.00000 0.00000 -0.00532 -0.00526 -1.18945 D67 -0.03734 -0.00156 0.00000 -0.00384 -0.00404 -0.04138 D68 -2.21483 0.00128 0.00000 0.00468 0.00458 -2.21025 D69 2.48954 0.00254 0.00000 0.00372 0.00424 2.49378 D70 2.98465 0.00364 0.00000 0.00134 0.00182 2.98647 D71 -2.15169 0.00208 0.00000 0.00282 0.00304 -2.14864 D72 1.95402 0.00493 0.00000 0.01134 0.01166 1.96568 D73 3.08293 0.00175 0.00000 0.00220 0.00237 3.08530 D74 -2.70514 0.00285 0.00000 -0.00018 -0.00005 -2.70519 D75 -1.55829 0.00129 0.00000 0.00130 0.00117 -1.55712 D76 2.54741 0.00413 0.00000 0.00982 0.00979 2.55720 D77 2.08354 -0.00071 0.00000 -0.00532 -0.00497 2.07857 D78 2.57865 0.00039 0.00000 -0.00770 -0.00739 2.57126 D79 -2.55769 -0.00116 0.00000 -0.00621 -0.00617 -2.56385 D80 1.54802 0.00168 0.00000 0.00230 0.00245 1.55047 D81 0.33532 -0.00182 0.00000 -0.00266 -0.00260 0.33272 D82 0.75096 -0.00370 0.00000 -0.01380 -0.01339 0.73758 D83 2.22031 -0.00352 0.00000 -0.01330 -0.01319 2.20712 D84 -0.92126 0.00406 0.00000 0.03579 0.03598 -0.88528 D85 -0.86319 0.00285 0.00000 0.00624 0.00615 -0.85704 D86 -0.44755 0.00096 0.00000 -0.00490 -0.00464 -0.45219 D87 1.02180 0.00114 0.00000 -0.00440 -0.00444 1.01736 D88 -2.11977 0.00872 0.00000 0.04469 0.04472 -2.07504 D89 -0.47547 0.00290 0.00000 0.00888 0.00901 -0.46647 D90 -0.05983 0.00102 0.00000 -0.00226 -0.00178 -0.06161 D91 1.40951 0.00120 0.00000 -0.00176 -0.00158 1.40793 D92 -1.73205 0.00878 0.00000 0.04733 0.04758 -1.68447 D93 -1.88475 -0.00213 0.00000 -0.04451 -0.04466 -1.92942 D94 -1.46911 -0.00402 0.00000 -0.05565 -0.05545 -1.52456 D95 0.00023 -0.00384 0.00000 -0.05514 -0.05525 -0.05502 D96 -3.14133 0.00374 0.00000 -0.00606 -0.00609 3.13577 D97 1.25669 0.00096 0.00000 0.01558 0.01548 1.27217 D98 1.67234 -0.00092 0.00000 0.00444 0.00469 1.67702 D99 -3.14151 -0.00074 0.00000 0.00495 0.00489 -3.13662 D100 0.00011 0.00684 0.00000 0.05403 0.05405 0.05417 D101 0.46795 -0.00336 0.00000 -0.00270 -0.00256 0.46540 D102 -1.17834 -0.00496 0.00000 -0.01151 -0.01150 -1.18984 D103 1.96329 0.00243 0.00000 0.02228 0.02242 1.98571 D104 1.64643 -0.00566 0.00000 -0.04110 -0.04105 1.60538 D105 0.00014 -0.00726 0.00000 -0.04990 -0.04999 -0.04985 D106 -3.14142 0.00014 0.00000 -0.01611 -0.01607 3.12570 D107 -1.49514 0.00193 0.00000 0.00798 0.00800 -1.48713 D108 -3.14143 0.00033 0.00000 -0.00082 -0.00094 3.14082 D109 0.00020 0.00772 0.00000 0.03297 0.03297 0.03318 Item Value Threshold Converged? Maximum Force 0.023496 0.000450 NO RMS Force 0.004410 0.000300 NO Maximum Displacement 0.060459 0.001800 NO RMS Displacement 0.012778 0.001200 NO Predicted change in Energy=-1.678084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109463 -0.236153 0.568336 2 1 0 -0.779981 -0.521927 1.091214 3 1 0 -0.002559 0.095900 -0.447240 4 6 0 1.345920 -0.267322 1.173177 5 1 0 1.406165 -0.611579 2.188270 6 6 0 2.526045 0.056294 0.535881 7 1 0 2.533107 0.413718 -0.478234 8 1 0 3.467271 0.016949 1.047467 9 6 0 2.472716 -2.214685 0.168878 10 1 0 3.363516 -1.998333 -0.384354 11 1 0 2.590726 -2.537145 1.187100 12 6 0 1.225056 -2.151102 -0.418180 13 1 0 1.163684 -1.826761 -1.439425 14 6 0 0.047818 -2.424375 0.240339 15 1 0 0.041455 -2.753583 1.263303 16 1 0 -0.900151 -2.347704 -0.253889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070598 0.000000 3 H 1.074338 1.831103 0.000000 4 C 1.376819 2.142661 2.139177 0.000000 5 H 2.108688 2.447612 3.070984 1.073571 0.000000 6 C 2.434430 3.401845 2.713289 1.379699 2.104893 7 H 2.718766 3.783537 2.555694 2.144852 3.071071 8 H 3.401250 4.281525 3.778903 2.144002 2.438163 9 C 3.107913 3.781029 3.441713 2.463841 2.790238 10 H 3.821224 4.639574 3.964874 3.081071 3.517486 11 H 3.440073 3.928355 4.040931 2.588790 2.472516 12 C 2.425859 2.992099 2.560644 2.468937 3.032575 13 H 2.769931 3.447400 2.457881 3.048073 3.833489 14 C 2.213526 2.242443 2.612870 2.684797 2.987603 15 H 2.612481 2.384253 3.323769 2.809136 2.702995 16 H 2.480730 2.270949 2.610413 3.377772 3.781186 6 7 8 9 10 6 C 0.000000 7 H 1.075282 0.000000 8 H 1.071996 1.832445 0.000000 9 C 2.301061 2.707564 2.596392 0.000000 10 H 2.402016 2.552720 2.474316 1.070700 0.000000 11 H 2.674733 3.388842 2.703928 1.074562 1.832210 12 C 2.734118 2.879740 3.446171 1.380339 2.144177 13 H 3.050207 2.796239 3.858810 2.109666 2.445787 14 C 3.518903 3.840284 4.278339 2.434997 3.400825 15 H 3.820699 4.390111 4.411196 2.720149 3.784345 16 H 4.259315 4.411694 5.134150 3.401861 4.279946 11 12 13 14 15 11 H 0.000000 12 C 2.142664 0.000000 13 H 3.072415 1.073269 0.000000 14 C 2.715780 1.376305 2.103309 0.000000 15 H 2.559578 2.142727 3.069712 1.074650 0.000000 16 H 3.781344 2.140596 2.436450 1.071814 1.831183 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 -0.202048 -1.509967 0.213607 2 1 0 -0.944654 -2.063105 -0.323752 3 1 0 -0.259700 -1.523234 1.286315 4 6 0 0.802208 -0.827382 -0.435376 5 1 0 0.813700 -0.840548 -1.508805 6 6 0 1.762029 -0.071638 0.205845 7 1 0 1.808857 -0.022371 1.278976 8 1 0 2.525966 0.444073 -0.341529 9 6 0 0.178473 1.545446 -0.209211 10 1 0 0.871276 2.155468 0.333280 11 1 0 0.247266 1.555454 -1.281523 12 6 0 -0.809636 0.828152 0.434577 13 1 0 -0.836052 0.855888 1.507162 14 6 0 -1.730638 0.033989 -0.209843 15 1 0 -1.756958 -0.036565 -1.281851 16 1 0 -2.472031 -0.516655 0.334136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8011316 3.8465289 2.5264556 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 232.4625999973 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) = -231.551965606 A.U. after 13 cycles Convg = 0.4270D-08 -V/T = 2.0010 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 0.000333720 -0.022278921 0.012812370 2 1 -0.002556847 0.018855532 0.006999405 3 1 -0.001847182 0.004177904 0.003544499 4 6 -0.001247515 0.080221021 0.022234852 5 1 -0.000409577 0.000118478 0.000915686 6 6 -0.020748805 -0.031851416 0.012012687 7 1 -0.000516820 0.001853414 0.002692481 8 1 -0.001139537 0.005022161 0.001737267 9 6 -0.011738016 0.015607734 -0.018304717 10 1 0.000903008 -0.011056093 -0.003995273 11 1 0.001386857 -0.003432953 -0.003372409 12 6 0.024816638 -0.080439202 -0.022891215 13 1 0.000112848 -0.000148716 -0.001147075 14 6 0.011088592 0.037163289 -0.007259514 15 1 0.000591784 -0.004338239 -0.002987005 16 1 0.000970852 -0.009473993 -0.002992039 ------------------------------------------------------------------- Cartesian Forces: Max 0.080439202 RMS 0.020332676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014158936 RMS 0.003265772 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 --- -0.02683 0.00047 0.00346 0.00368 0.00716 Eigenvalues --- 0.00815 0.00887 0.00938 0.01007 0.01023 Eigenvalues --- 0.01089 0.01142 0.01181 0.01333 0.01368 Eigenvalues --- 0.01492 0.02210 0.02256 0.02592 0.02705 Eigenvalues --- 0.03767 0.04125 0.04616 0.05145 0.05907 Eigenvalues --- 0.06129 0.06365 0.07589 0.16785 0.21673 Eigenvalues --- 0.23201 0.24762 0.25861 0.26964 0.28249 Eigenvalues --- 0.29786 0.30066 0.32214 0.32445 0.33003 Eigenvalues --- 0.33391 0.34786 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R11 D2 1 -0.29598 0.26332 0.18521 -0.18450 0.18428 R7 R27 R8 R24 D96 1 -0.18125 0.17527 -0.16621 0.16305 0.16302 RFO step: Lambda0=1.001048341D-03 Lambda=-3.52000098D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.01274657 RMS(Int)= 0.00029121 Iteration 2 RMS(Cart)= 0.00013558 RMS(Int)= 0.00024387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02314 -0.00236 0.00000 -0.00150 -0.00139 2.02175 R2 2.03020 0.00027 0.00000 0.00064 0.00034 2.03055 R3 2.60181 -0.00559 0.00000 -0.01232 -0.01253 2.58928 R4 4.58421 0.00918 0.00000 0.08477 0.08480 4.66900 R5 5.23441 0.00818 0.00000 0.09278 0.09278 5.32720 R6 4.18296 -0.00039 0.00000 0.00714 0.00733 4.19029 R7 4.93687 -0.00239 0.00000 -0.01013 -0.01028 4.92659 R8 4.68790 0.00259 0.00000 0.02782 0.02780 4.71570 R9 4.23760 0.00786 0.00000 0.07157 0.07148 4.30909 R10 4.83892 0.00598 0.00000 0.05360 0.05379 4.89270 R11 4.93761 -0.00389 0.00000 -0.01621 -0.01647 4.92114 R12 2.02876 -0.00150 0.00000 -0.00195 -0.00192 2.02684 R13 2.60725 -0.01416 0.00000 -0.00701 -0.00583 2.60142 R14 4.65598 0.00688 0.00000 0.06676 0.06671 4.72270 R15 4.89210 0.00482 0.00000 0.04941 0.04957 4.94168 R16 4.66562 0.01403 0.00000 0.11544 0.11537 4.78098 R17 5.07353 0.00021 0.00000 0.02053 0.02069 5.09422 R18 5.30850 0.00046 0.00000 0.00529 0.00547 5.31396 R19 5.27279 0.00715 0.00000 0.08070 0.08057 5.35335 R20 2.03199 0.00184 0.00000 0.00129 0.00149 2.03347 R21 2.02578 -0.00131 0.00000 0.00020 0.00015 2.02593 R22 4.34838 0.00054 0.00000 -0.05376 -0.05370 4.29468 R23 4.53915 0.00622 0.00000 0.02468 0.02464 4.56379 R24 5.05451 -0.00367 0.00000 -0.05834 -0.05863 4.99588 R25 5.16673 -0.00294 0.00000 -0.00608 -0.00629 5.16044 R26 5.11655 -0.00256 0.00000 -0.06162 -0.06172 5.05484 R27 4.90647 0.00151 0.00000 -0.02610 -0.02623 4.88024 R28 2.02333 -0.00271 0.00000 -0.00121 -0.00114 2.02219 R29 2.03063 0.00080 0.00000 0.00076 0.00056 2.03118 R30 2.60846 -0.01311 0.00000 -0.00700 -0.00687 2.60159 R31 2.02818 -0.00242 0.00000 -0.00216 -0.00226 2.02592 R32 2.60084 -0.00658 0.00000 -0.01203 -0.01167 2.58917 R33 2.03079 0.00116 0.00000 0.00074 0.00060 2.03140 R34 2.02544 -0.00090 0.00000 -0.00006 -0.00008 2.02535 A1 2.04604 -0.00085 0.00000 -0.00270 -0.00269 2.04335 A2 2.12410 0.00089 0.00000 0.00404 0.00356 2.12765 A3 1.94977 0.00202 0.00000 0.02183 0.02174 1.97151 A4 2.11405 0.00111 0.00000 0.01283 0.01284 2.12689 A5 1.14969 0.00347 0.00000 0.03115 0.03116 1.18086 A6 1.15552 0.00406 0.00000 0.02976 0.02979 1.18531 A7 2.11287 -0.00012 0.00000 -0.00194 -0.00198 2.11089 A8 1.08374 -0.00011 0.00000 -0.00417 -0.00416 1.07958 A9 2.14908 -0.00166 0.00000 -0.01158 -0.01173 2.13735 A10 1.47799 -0.00157 0.00000 -0.00844 -0.00852 1.46947 A11 1.53442 0.00215 0.00000 0.01481 0.01478 1.54920 A12 2.08498 0.00125 0.00000 0.00709 0.00717 2.09216 A13 0.87562 -0.00117 0.00000 -0.00739 -0.00749 0.86813 A14 0.90264 -0.00277 0.00000 -0.01409 -0.01405 0.88859 A15 0.84399 -0.00309 0.00000 -0.01767 -0.01767 0.82632 A16 1.21256 -0.00207 0.00000 -0.01450 -0.01451 1.19806 A17 0.95925 -0.00301 0.00000 -0.01743 -0.01736 0.94189 A18 0.73380 -0.00039 0.00000 -0.00178 -0.00187 0.73193 A19 2.06352 -0.00009 0.00000 0.00545 0.00534 2.06886 A20 2.16509 -0.00117 0.00000 -0.00451 -0.00552 2.15957 A21 1.82300 -0.00473 0.00000 -0.01669 -0.01667 1.80633 A22 2.04209 -0.00439 0.00000 -0.01864 -0.01876 2.02333 A23 2.05326 0.00097 0.00000 -0.00355 -0.00373 2.04953 A24 1.25221 0.00119 0.00000 0.01567 0.01561 1.26782 A25 1.94714 -0.00110 0.00000 0.00470 0.00464 1.95178 A26 1.66898 0.00065 0.00000 0.01384 0.01378 1.68276 A27 1.27857 0.00049 0.00000 0.01435 0.01434 1.29291 A28 2.02809 -0.00558 0.00000 -0.05101 -0.05113 1.97696 A29 2.23904 -0.00488 0.00000 -0.05357 -0.05366 2.18539 A30 0.98181 -0.00511 0.00000 -0.01406 -0.01413 0.96768 A31 1.07687 -0.00389 0.00000 -0.01148 -0.01157 1.06530 A32 0.87372 -0.00377 0.00000 -0.01732 -0.01718 0.85654 A33 1.08141 -0.00414 0.00000 -0.01412 -0.01424 1.06717 A34 0.98496 -0.00335 0.00000 -0.01066 -0.01080 0.97416 A35 0.82664 -0.00154 0.00000 -0.00894 -0.00909 0.81756 A36 2.11673 0.00186 0.00000 0.00106 0.00063 2.11736 A37 2.11995 -0.00101 0.00000 -0.00016 -0.00117 2.11877 A38 1.84892 0.00395 0.00000 0.04747 0.04748 1.89640 A39 2.04487 -0.00108 0.00000 -0.00421 -0.00446 2.04041 A40 1.49143 -0.00203 0.00000 -0.00731 -0.00733 1.48411 A41 2.15527 -0.00187 0.00000 -0.00207 -0.00220 2.15306 A42 1.51316 -0.00091 0.00000 -0.00667 -0.00663 1.50653 A43 1.41549 0.00130 0.00000 0.01141 0.01140 1.42689 A44 1.39691 0.00018 0.00000 0.00991 0.00991 1.40682 A45 2.15878 -0.00169 0.00000 0.01146 0.01133 2.17011 A46 0.73096 -0.00065 0.00000 0.00454 0.00431 0.73528 A47 0.85214 -0.00348 0.00000 -0.00219 -0.00244 0.84970 A48 0.81434 -0.00131 0.00000 0.00342 0.00335 0.81768 A49 0.85045 -0.00228 0.00000 0.00134 0.00114 0.85159 A50 0.87358 -0.00423 0.00000 -0.00435 -0.00454 0.86904 A51 2.01684 -0.00048 0.00000 0.03278 0.03265 2.04949 A52 0.83172 -0.00400 0.00000 -0.01146 -0.01171 0.82001 A53 1.18506 -0.00265 0.00000 -0.00504 -0.00513 1.17993 A54 0.93687 -0.00434 0.00000 -0.00968 -0.00982 0.92706 A55 2.18447 -0.00102 0.00000 0.02441 0.02435 2.20883 A56 1.07992 0.00005 0.00000 0.00097 0.00099 1.08091 A57 1.50659 0.00393 0.00000 0.01914 0.01916 1.52574 A58 0.70432 -0.00002 0.00000 0.00616 0.00617 0.71049 A59 1.22578 0.00243 0.00000 0.03248 0.03255 1.25833 A60 2.11219 -0.00200 0.00000 0.00050 0.00045 2.11264 A61 1.44426 0.00127 0.00000 0.01589 0.01596 1.46022 A62 1.24768 0.00331 0.00000 0.03400 0.03410 1.28178 A63 1.46582 -0.00255 0.00000 -0.00534 -0.00539 1.46042 A64 2.03819 0.00126 0.00000 0.02231 0.02232 2.06050 A65 2.04753 -0.00155 0.00000 -0.00212 -0.00231 2.04522 A66 2.12110 -0.00079 0.00000 0.00130 0.00014 2.12124 A67 2.11308 0.00218 0.00000 -0.00228 -0.00256 2.11052 A68 0.97593 -0.00483 0.00000 -0.01179 -0.01188 0.96405 A69 1.85363 -0.00329 0.00000 -0.02709 -0.02700 1.82663 A70 0.87792 -0.00307 0.00000 -0.01917 -0.01900 0.85892 A71 1.07426 -0.00416 0.00000 -0.01128 -0.01136 1.06290 A72 2.06984 -0.00313 0.00000 -0.03018 -0.03019 2.03964 A73 1.26254 0.00108 0.00000 0.01421 0.01421 1.27675 A74 1.96658 -0.00107 0.00000 0.00323 0.00319 1.96978 A75 1.68631 0.00105 0.00000 0.01355 0.01364 1.69996 A76 1.98270 -0.00687 0.00000 -0.03392 -0.03415 1.94855 A77 2.06042 0.00092 0.00000 0.00386 0.00383 2.06425 A78 2.16579 -0.00126 0.00000 -0.00448 -0.00544 2.16035 A79 2.05598 0.00008 0.00000 -0.00143 -0.00151 2.05447 A80 0.75891 -0.00050 0.00000 -0.00202 -0.00224 0.75668 A81 0.88283 -0.00199 0.00000 -0.00926 -0.00938 0.87344 A82 1.90589 0.00421 0.00000 0.03056 0.03059 1.93648 A83 1.46713 -0.00136 0.00000 -0.00551 -0.00556 1.46156 A84 1.35695 0.00191 0.00000 0.01113 0.01110 1.36805 A85 0.83091 -0.00079 0.00000 -0.00339 -0.00352 0.82738 A86 2.14822 -0.00108 0.00000 -0.00725 -0.00744 2.14077 A87 1.36189 0.00160 0.00000 0.01222 0.01221 1.37410 A88 2.12984 0.00049 0.00000 0.00631 0.00616 2.13600 A89 2.11922 0.00179 0.00000 0.00299 0.00288 2.12211 A90 2.11963 0.00012 0.00000 0.00008 -0.00049 2.11914 A91 2.04386 -0.00209 0.00000 -0.00433 -0.00451 2.03935 D1 0.02561 0.00561 0.00000 0.03371 0.03389 0.05951 D2 3.11070 -0.00064 0.00000 -0.02258 -0.02236 3.08834 D3 1.86248 0.00363 0.00000 0.03903 0.03899 1.90148 D4 1.47066 0.00493 0.00000 0.04636 0.04614 1.51680 D5 -3.13664 0.00075 0.00000 -0.00162 -0.00154 -3.13818 D6 -0.05156 -0.00550 0.00000 -0.05791 -0.05779 -0.10934 D7 -1.29977 -0.00123 0.00000 0.00370 0.00356 -1.29621 D8 -1.69159 0.00007 0.00000 0.01103 0.01071 -1.68089 D9 -2.17068 0.00230 0.00000 0.00525 0.00521 -2.16548 D10 0.91440 -0.00395 0.00000 -0.05103 -0.05104 0.86336 D11 -0.33381 0.00032 0.00000 0.01058 0.01031 -0.32350 D12 -0.72564 0.00162 0.00000 0.01790 0.01745 -0.70818 D13 -1.34818 -0.00055 0.00000 -0.00928 -0.00930 -1.35748 D14 1.73690 -0.00681 0.00000 -0.06557 -0.06555 1.67135 D15 0.48869 -0.00253 0.00000 -0.00396 -0.00420 0.48449 D16 0.09686 -0.00124 0.00000 0.00337 0.00295 0.09981 D17 -2.57140 -0.00050 0.00000 -0.00309 -0.00311 -2.57450 D18 -2.07075 -0.00088 0.00000 -0.01347 -0.01368 -2.08443 D19 -2.13218 0.00110 0.00000 0.00926 0.00932 -2.12286 D20 -1.63153 0.00071 0.00000 -0.00112 -0.00126 -1.63279 D21 -3.09200 -0.00011 0.00000 0.00231 0.00238 -3.08962 D22 -2.59135 -0.00049 0.00000 -0.00807 -0.00820 -2.59955 D23 0.99351 -0.00093 0.00000 -0.01158 -0.01146 0.98205 D24 0.06395 0.00616 0.00000 0.06652 0.06648 0.13043 D25 -3.14083 0.00184 0.00000 0.00253 0.00233 -3.13850 D26 -1.58391 0.00552 0.00000 0.04509 0.04495 -1.53896 D27 -3.13384 -0.00009 0.00000 0.01081 0.01108 -3.12276 D28 -0.05544 -0.00441 0.00000 -0.05318 -0.05307 -0.10850 D29 1.50148 -0.00073 0.00000 -0.01062 -0.01045 1.49103 D30 1.18761 0.00259 0.00000 0.03397 0.03350 1.22111 D31 -2.01717 -0.00173 0.00000 -0.03002 -0.03065 -2.04782 D32 -0.46025 0.00195 0.00000 0.01254 0.01196 -0.44829 D33 1.57943 0.00101 0.00000 0.02187 0.02220 1.60163 D34 -1.62536 -0.00331 0.00000 -0.04212 -0.04194 -1.66730 D35 -0.06844 0.00037 0.00000 0.00044 0.00067 -0.06777 D36 1.65011 -0.00083 0.00000 -0.00536 -0.00510 1.64501 D37 2.59296 0.00206 0.00000 0.00474 0.00517 2.59813 D38 2.05665 0.00192 0.00000 0.00383 0.00421 2.06086 D39 2.14842 -0.00180 0.00000 -0.00831 -0.00822 2.14020 D40 3.09126 0.00109 0.00000 0.00179 0.00205 3.09331 D41 2.55496 0.00096 0.00000 0.00088 0.00109 2.55605 D42 2.59254 -0.00068 0.00000 -0.00618 -0.00608 2.58646 D43 -2.74780 0.00221 0.00000 0.00392 0.00419 -2.74362 D44 2.99908 0.00208 0.00000 0.00301 0.00323 3.00231 D45 2.45578 0.00082 0.00000 0.00706 0.00695 2.46273 D46 3.14107 -0.00009 0.00000 -0.00082 -0.00087 3.14020 D47 -3.13569 -0.00087 0.00000 0.00312 0.00303 -3.13265 D48 -2.45040 -0.00178 0.00000 -0.00476 -0.00479 -2.45519 D49 1.78756 0.00031 0.00000 0.00013 0.00015 1.78771 D50 2.47285 -0.00060 0.00000 -0.00775 -0.00768 2.46517 D51 1.56590 -0.00016 0.00000 -0.00060 -0.00048 1.56541 D52 2.58821 0.00058 0.00000 0.00318 0.00313 2.59133 D53 2.14263 -0.00091 0.00000 -0.00805 -0.00815 2.13448 D54 -2.54234 -0.00111 0.00000 -0.01910 -0.01873 -2.56106 D55 -1.52003 -0.00037 0.00000 -0.01532 -0.01511 -1.53514 D56 -1.96561 -0.00187 0.00000 -0.02655 -0.02639 -1.99199 D57 -3.08380 0.00014 0.00000 0.00291 0.00281 -3.08098 D58 -2.06149 0.00088 0.00000 0.00669 0.00642 -2.05506 D59 -2.50706 -0.00062 0.00000 -0.00454 -0.00485 -2.51191 D60 2.71527 -0.00059 0.00000 0.00438 0.00422 2.71949 D61 -2.54560 0.00015 0.00000 0.00816 0.00783 -2.53777 D62 -2.99118 -0.00135 0.00000 -0.00307 -0.00345 -2.99463 D63 -0.91533 -0.00146 0.00000 -0.00059 -0.00081 -0.91614 D64 -1.88158 -0.00225 0.00000 -0.02455 -0.02441 -1.90599 D65 -1.68214 -0.00076 0.00000 -0.00289 -0.00280 -1.68494 D66 -1.18945 -0.00025 0.00000 -0.00613 -0.00606 -1.19551 D67 -0.04138 -0.00118 0.00000 -0.00208 -0.00226 -0.04364 D68 -2.21025 0.00109 0.00000 0.00623 0.00618 -2.20406 D69 2.49378 0.00181 0.00000 0.00352 0.00402 2.49780 D70 2.98647 0.00233 0.00000 0.00028 0.00075 2.98723 D71 -2.14864 0.00139 0.00000 0.00433 0.00456 -2.14408 D72 1.96568 0.00366 0.00000 0.01264 0.01300 1.97868 D73 3.08530 0.00111 0.00000 0.00098 0.00112 3.08643 D74 -2.70519 0.00163 0.00000 -0.00227 -0.00214 -2.70733 D75 -1.55712 0.00069 0.00000 0.00179 0.00166 -1.55546 D76 2.55720 0.00296 0.00000 0.01010 0.01010 2.56731 D77 2.07857 -0.00048 0.00000 -0.00531 -0.00498 2.07359 D78 2.57126 0.00003 0.00000 -0.00855 -0.00825 2.56302 D79 -2.56385 -0.00090 0.00000 -0.00450 -0.00444 -2.56830 D80 1.55047 0.00137 0.00000 0.00381 0.00400 1.55447 D81 0.33272 -0.00132 0.00000 -0.00387 -0.00376 0.32896 D82 0.73758 -0.00267 0.00000 -0.01375 -0.01334 0.72423 D83 2.20712 -0.00240 0.00000 -0.00878 -0.00872 2.19840 D84 -0.88528 0.00408 0.00000 0.04183 0.04189 -0.84339 D85 -0.85704 0.00182 0.00000 0.00363 0.00362 -0.85342 D86 -0.45219 0.00046 0.00000 -0.00625 -0.00596 -0.45815 D87 1.01736 0.00074 0.00000 -0.00128 -0.00134 1.01602 D88 -2.07504 0.00721 0.00000 0.04933 0.04927 -2.02577 D89 -0.46647 0.00188 0.00000 0.00664 0.00684 -0.45962 D90 -0.06161 0.00053 0.00000 -0.00325 -0.00274 -0.06436 D91 1.40793 0.00080 0.00000 0.00172 0.00188 1.40982 D92 -1.68447 0.00728 0.00000 0.05233 0.05249 -1.63198 D93 -1.92942 -0.00262 0.00000 -0.04910 -0.04916 -1.97858 D94 -1.52456 -0.00398 0.00000 -0.05899 -0.05875 -1.58331 D95 -0.05502 -0.00370 0.00000 -0.05402 -0.05412 -0.10914 D96 3.13577 0.00277 0.00000 -0.00340 -0.00351 3.13225 D97 1.27217 0.00073 0.00000 0.01374 0.01369 1.28586 D98 1.67702 -0.00062 0.00000 0.00385 0.00410 1.68113 D99 -3.13662 -0.00034 0.00000 0.00882 0.00873 -3.12789 D100 0.05417 0.00613 0.00000 0.05943 0.05934 0.11351 D101 0.46540 -0.00209 0.00000 -0.00173 -0.00158 0.46381 D102 -1.18984 -0.00382 0.00000 -0.01575 -0.01572 -1.20556 D103 1.98571 0.00278 0.00000 0.02998 0.03013 2.01584 D104 1.60538 -0.00487 0.00000 -0.04379 -0.04365 1.56174 D105 -0.04985 -0.00660 0.00000 -0.05780 -0.05779 -0.10764 D106 3.12570 0.00000 0.00000 -0.01207 -0.01194 3.11376 D107 -1.48713 0.00157 0.00000 0.00657 0.00656 -1.48058 D108 3.14082 -0.00016 0.00000 -0.00745 -0.00758 3.13324 D109 0.03318 0.00644 0.00000 0.03829 0.03827 0.07145 Item Value Threshold Converged? Maximum Force 0.014159 0.000450 NO RMS Force 0.003266 0.000300 NO Maximum Displacement 0.061490 0.001800 NO RMS Displacement 0.012773 0.001200 NO Predicted change in Energy=-1.449153D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105254 -0.227602 0.584066 2 1 0 -0.789206 -0.492019 1.108121 3 1 0 -0.002882 0.100596 -0.433374 4 6 0 1.332408 -0.240981 1.193427 5 1 0 1.396384 -0.579040 2.209301 6 6 0 2.513070 0.033154 0.540777 7 1 0 2.521092 0.392328 -0.473547 8 1 0 3.453778 0.009194 1.054430 9 6 0 2.476491 -2.206662 0.157623 10 1 0 3.369736 -2.019091 -0.400979 11 1 0 2.593054 -2.532005 1.175405 12 6 0 1.235134 -2.173338 -0.436715 13 1 0 1.169485 -1.853797 -1.457951 14 6 0 0.063895 -2.416392 0.231398 15 1 0 0.057267 -2.746535 1.254392 16 1 0 -0.884709 -2.355618 -0.263729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069863 0.000000 3 H 1.074519 1.829126 0.000000 4 C 1.370185 2.138117 2.132172 0.000000 5 H 2.105212 2.448872 3.066526 1.072557 0.000000 6 C 2.422281 3.391564 2.698802 1.376613 2.098986 7 H 2.709084 3.773833 2.541096 2.143094 3.066953 8 H 3.389680 4.272822 3.764361 2.140588 2.431587 9 C 3.117900 3.808966 3.438024 2.499144 2.832873 10 H 3.851830 4.680398 3.983551 3.139190 3.575113 11 H 3.442253 3.950412 4.032077 2.615023 2.512973 12 C 2.470731 3.051443 2.589106 2.529986 3.093411 13 H 2.819031 3.503660 2.498771 3.107656 3.889117 14 C 2.217406 2.280271 2.604153 2.695745 3.010564 15 H 2.607041 2.412624 3.310337 2.812028 2.720868 16 H 2.495443 2.316052 2.615222 3.392728 3.804668 6 7 8 9 10 6 C 0.000000 7 H 1.076068 0.000000 8 H 1.072075 1.830685 0.000000 9 C 2.272646 2.674905 2.582513 0.000000 10 H 2.415055 2.557421 2.497843 1.070096 0.000000 11 H 2.643708 3.357967 2.685735 1.074856 1.830657 12 C 2.730790 2.870136 3.450991 1.376705 2.140465 13 H 3.059529 2.800173 3.873085 2.107809 2.446552 14 C 3.477707 3.797851 4.248783 2.422819 3.389149 15 H 3.777153 4.348410 4.378392 2.710537 3.773841 16 H 4.230645 4.381177 5.113936 3.390780 4.269940 11 12 13 14 15 11 H 0.000000 12 C 2.138112 0.000000 13 H 3.069378 1.072072 0.000000 14 C 2.702066 1.370129 2.095887 0.000000 15 H 2.546071 2.139105 3.064444 1.074968 0.000000 16 H 3.767898 2.134686 2.428518 1.071771 1.828888 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 -0.133319 -1.526197 0.225333 2 1 0 -0.833986 -2.137441 -0.303868 3 1 0 -0.202917 -1.518690 1.297570 4 6 0 0.854261 -0.830717 -0.421507 5 1 0 0.885636 -0.862482 -1.493134 6 6 0 1.736843 0.013222 0.214007 7 1 0 1.770973 0.081567 1.287360 8 1 0 2.494464 0.541690 -0.330124 9 6 0 0.119211 1.549376 -0.220065 10 1 0 0.759895 2.219582 0.314213 11 1 0 0.196768 1.545855 -1.292114 12 6 0 -0.861793 0.826605 0.420676 13 1 0 -0.907975 0.870743 1.490843 14 6 0 -1.713484 -0.035326 -0.218817 15 1 0 -1.725215 -0.124011 -1.290056 16 1 0 -2.447949 -0.598586 0.321547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7442221 3.8712346 2.5181801 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 232.3363355314 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) = -231.566425150 A.U. after 13 cycles Convg = 0.1959D-08 -V/T = 2.0010 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 -0.002469390 -0.021603117 0.009826690 2 1 -0.002782286 0.016841794 0.006320985 3 1 -0.001816360 0.003915839 0.003382529 4 6 -0.002548045 0.066213944 0.020345518 5 1 -0.000961003 0.000872877 0.002284210 6 6 -0.013325690 -0.030864523 0.007514158 7 1 -0.000533304 0.001365693 0.003102667 8 1 -0.000862866 0.004612020 0.001469525 9 6 -0.004616616 0.019336558 -0.013548823 10 1 0.001441262 -0.010597103 -0.003742947 11 1 0.001324477 -0.003141074 -0.003392852 12 6 0.018676726 -0.066780460 -0.020355652 13 1 0.000594741 -0.000829436 -0.002567434 14 6 0.006537678 0.032378503 -0.005129280 15 1 0.000716967 -0.003649532 -0.003018607 16 1 0.000623708 -0.008071983 -0.002490686 ------------------------------------------------------------------- Cartesian Forces: Max 0.066780460 RMS 0.017162127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011646245 RMS 0.002559946 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 --- -0.02667 0.00123 0.00346 0.00368 0.00720 Eigenvalues --- 0.00814 0.00891 0.00945 0.00999 0.01019 Eigenvalues --- 0.01088 0.01141 0.01178 0.01325 0.01367 Eigenvalues --- 0.01495 0.02193 0.02252 0.02581 0.02677 Eigenvalues --- 0.03757 0.04115 0.04608 0.05135 0.05889 Eigenvalues --- 0.06115 0.06352 0.07557 0.16761 0.21655 Eigenvalues --- 0.23178 0.24737 0.25818 0.26935 0.28235 Eigenvalues --- 0.29779 0.30055 0.32192 0.32413 0.32980 Eigenvalues --- 0.33355 0.34790 Eigenvectors required to have negative eigenvalues: R6 R22 R11 D2 R7 1 -0.29948 0.26264 -0.18675 0.18357 -0.18296 R26 R27 R8 D1 D96 1 0.18251 0.17509 -0.16852 0.16271 0.16175 RFO step: Lambda0=4.374243604D-04 Lambda=-2.97804143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.01288146 RMS(Int)= 0.00029762 Iteration 2 RMS(Cart)= 0.00013675 RMS(Int)= 0.00025091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02175 -0.00135 0.00000 -0.00037 -0.00019 2.02156 R2 2.03055 0.00016 0.00000 0.00046 0.00021 2.03075 R3 2.58928 -0.00259 0.00000 -0.00490 -0.00505 2.58422 R4 4.66900 0.00790 0.00000 0.07923 0.07928 4.74828 R5 5.32720 0.00761 0.00000 0.09433 0.09432 5.42152 R6 4.19029 -0.00076 0.00000 -0.00732 -0.00724 4.18305 R7 4.92659 -0.00223 0.00000 -0.02087 -0.02103 4.90556 R8 4.71570 0.00191 0.00000 0.01925 0.01915 4.73486 R9 4.30909 0.00653 0.00000 0.06856 0.06839 4.37747 R10 4.89270 0.00525 0.00000 0.05202 0.05222 4.94493 R11 4.92114 -0.00328 0.00000 -0.02573 -0.02603 4.89510 R12 2.02684 -0.00085 0.00000 -0.00068 -0.00062 2.02622 R13 2.60142 -0.00857 0.00000 -0.00152 -0.00038 2.60105 R14 4.72270 0.00619 0.00000 0.06360 0.06354 4.78624 R15 4.94168 0.00436 0.00000 0.04770 0.04788 4.98956 R16 4.78098 0.01165 0.00000 0.11198 0.11201 4.89299 R17 5.09422 0.00082 0.00000 0.01563 0.01572 5.10994 R18 5.31396 0.00046 0.00000 0.00086 0.00108 5.31505 R19 5.35335 0.00675 0.00000 0.08449 0.08433 5.43768 R20 2.03347 0.00098 0.00000 0.00046 0.00063 2.03411 R21 2.02593 -0.00064 0.00000 0.00070 0.00066 2.02659 R22 4.29468 -0.00061 0.00000 -0.05739 -0.05740 4.23728 R23 4.56379 0.00472 0.00000 0.02257 0.02250 4.58629 R24 4.99588 -0.00351 0.00000 -0.06033 -0.06064 4.93525 R25 5.16044 -0.00145 0.00000 -0.00713 -0.00729 5.15315 R26 5.05484 -0.00299 0.00000 -0.06550 -0.06559 4.98925 R27 4.88024 0.00048 0.00000 -0.02850 -0.02863 4.85161 R28 2.02219 -0.00150 0.00000 0.00006 0.00015 2.02234 R29 2.03118 0.00045 0.00000 0.00053 0.00035 2.03153 R30 2.60159 -0.00743 0.00000 -0.00120 -0.00105 2.60054 R31 2.02592 -0.00138 0.00000 -0.00071 -0.00077 2.02515 R32 2.58917 -0.00354 0.00000 -0.00464 -0.00412 2.58505 R33 2.03140 0.00074 0.00000 0.00046 0.00039 2.03178 R34 2.02535 -0.00044 0.00000 0.00044 0.00045 2.02581 A1 2.04335 -0.00049 0.00000 -0.00205 -0.00209 2.04126 A2 2.12765 0.00060 0.00000 0.00248 0.00177 2.12942 A3 1.97151 0.00225 0.00000 0.02944 0.02935 2.00085 A4 2.12689 0.00145 0.00000 0.02031 0.02030 2.14719 A5 1.18086 0.00323 0.00000 0.03575 0.03581 1.21666 A6 1.18531 0.00351 0.00000 0.03488 0.03495 1.22025 A7 2.11089 -0.00032 0.00000 -0.00256 -0.00269 2.10821 A8 1.07958 -0.00015 0.00000 -0.00264 -0.00263 1.07694 A9 2.13735 -0.00116 0.00000 -0.00848 -0.00861 2.12874 A10 1.46947 -0.00108 0.00000 -0.00711 -0.00716 1.46231 A11 1.54920 0.00158 0.00000 0.01448 0.01446 1.56366 A12 2.09216 0.00108 0.00000 0.00964 0.00972 2.10188 A13 0.86813 -0.00080 0.00000 -0.00513 -0.00527 0.86286 A14 0.88859 -0.00181 0.00000 -0.01095 -0.01098 0.87761 A15 0.82632 -0.00220 0.00000 -0.01562 -0.01569 0.81064 A16 1.19806 -0.00151 0.00000 -0.01222 -0.01226 1.18580 A17 0.94189 -0.00209 0.00000 -0.01490 -0.01489 0.92701 A18 0.73193 -0.00018 0.00000 -0.00004 -0.00012 0.73181 A19 2.06886 -0.00002 0.00000 0.00378 0.00369 2.07255 A20 2.15957 -0.00089 0.00000 -0.00580 -0.00686 2.15270 A21 1.80633 -0.00327 0.00000 -0.01689 -0.01688 1.78945 A22 2.02333 -0.00322 0.00000 -0.01956 -0.01969 2.00364 A23 2.04953 0.00041 0.00000 -0.00295 -0.00297 2.04656 A24 1.26782 0.00114 0.00000 0.01883 0.01877 1.28659 A25 1.95178 -0.00045 0.00000 0.00865 0.00856 1.96035 A26 1.68276 0.00083 0.00000 0.01631 0.01628 1.69904 A27 1.29291 0.00074 0.00000 0.01645 0.01646 1.30937 A28 1.97696 -0.00459 0.00000 -0.04890 -0.04898 1.92798 A29 2.18539 -0.00427 0.00000 -0.05167 -0.05174 2.13365 A30 0.96768 -0.00319 0.00000 -0.01065 -0.01076 0.95692 A31 1.06530 -0.00249 0.00000 -0.00892 -0.00904 1.05625 A32 0.85654 -0.00259 0.00000 -0.01555 -0.01547 0.84107 A33 1.06717 -0.00265 0.00000 -0.01122 -0.01136 1.05581 A34 0.97416 -0.00215 0.00000 -0.00853 -0.00869 0.96547 A35 0.81756 -0.00112 0.00000 -0.00768 -0.00784 0.80971 A36 2.11736 0.00108 0.00000 -0.00070 -0.00109 2.11627 A37 2.11877 -0.00073 0.00000 -0.00207 -0.00314 2.11564 A38 1.89640 0.00374 0.00000 0.04748 0.04746 1.94386 A39 2.04041 -0.00079 0.00000 -0.00395 -0.00423 2.03619 A40 1.48411 -0.00146 0.00000 -0.00688 -0.00686 1.47725 A41 2.15306 -0.00129 0.00000 -0.00192 -0.00200 2.15106 A42 1.50653 -0.00080 0.00000 -0.00727 -0.00717 1.49935 A43 1.42689 0.00094 0.00000 0.01148 0.01152 1.43841 A44 1.40682 0.00032 0.00000 0.01047 0.01050 1.41731 A45 2.17011 -0.00077 0.00000 0.01306 0.01297 2.18308 A46 0.73528 -0.00032 0.00000 0.00456 0.00434 0.73962 A47 0.84970 -0.00209 0.00000 -0.00093 -0.00118 0.84853 A48 0.81768 -0.00068 0.00000 0.00438 0.00431 0.82200 A49 0.85159 -0.00144 0.00000 0.00176 0.00155 0.85314 A50 0.86904 -0.00269 0.00000 -0.00343 -0.00363 0.86541 A51 2.04949 0.00047 0.00000 0.03420 0.03407 2.08356 A52 0.82001 -0.00280 0.00000 -0.01126 -0.01153 0.80848 A53 1.17993 -0.00184 0.00000 -0.00474 -0.00484 1.17509 A54 0.92706 -0.00292 0.00000 -0.00900 -0.00915 0.91790 A55 2.20883 -0.00008 0.00000 0.02540 0.02535 2.23418 A56 1.08091 -0.00001 0.00000 0.00159 0.00163 1.08254 A57 1.52574 0.00283 0.00000 0.01836 0.01839 1.54414 A58 0.71049 0.00010 0.00000 0.00669 0.00669 0.71718 A59 1.25833 0.00234 0.00000 0.03357 0.03366 1.29199 A60 2.11264 -0.00132 0.00000 0.00162 0.00159 2.11423 A61 1.46022 0.00118 0.00000 0.01557 0.01566 1.47588 A62 1.28178 0.00283 0.00000 0.03437 0.03450 1.31628 A63 1.46042 -0.00172 0.00000 -0.00447 -0.00451 1.45591 A64 2.06050 0.00130 0.00000 0.02241 0.02242 2.08293 A65 2.04522 -0.00095 0.00000 -0.00269 -0.00292 2.04230 A66 2.12124 -0.00053 0.00000 -0.00032 -0.00151 2.11973 A67 2.11052 0.00114 0.00000 -0.00350 -0.00380 2.10672 A68 0.96405 -0.00304 0.00000 -0.00896 -0.00911 0.95494 A69 1.82663 -0.00251 0.00000 -0.02533 -0.02529 1.80134 A70 0.85892 -0.00215 0.00000 -0.01679 -0.01669 0.84223 A71 1.06290 -0.00266 0.00000 -0.00868 -0.00882 1.05408 A72 2.03964 -0.00255 0.00000 -0.02859 -0.02866 2.01098 A73 1.27675 0.00105 0.00000 0.01720 0.01719 1.29394 A74 1.96978 -0.00045 0.00000 0.00718 0.00711 1.97688 A75 1.69996 0.00112 0.00000 0.01650 0.01657 1.71652 A76 1.94855 -0.00528 0.00000 -0.03561 -0.03581 1.91274 A77 2.06425 0.00069 0.00000 0.00338 0.00339 2.06764 A78 2.16035 -0.00099 0.00000 -0.00593 -0.00696 2.15339 A79 2.05447 -0.00015 0.00000 -0.00157 -0.00157 2.05289 A80 0.75668 -0.00029 0.00000 -0.00078 -0.00102 0.75566 A81 0.87344 -0.00119 0.00000 -0.00687 -0.00706 0.86639 A82 1.93648 0.00364 0.00000 0.03332 0.03330 1.96978 A83 1.46156 -0.00087 0.00000 -0.00441 -0.00441 1.45716 A84 1.36805 0.00155 0.00000 0.01360 0.01361 1.38165 A85 0.82738 -0.00038 0.00000 -0.00095 -0.00108 0.82631 A86 2.14077 -0.00073 0.00000 -0.00503 -0.00517 2.13560 A87 1.37410 0.00142 0.00000 0.01389 0.01391 1.38800 A88 2.13600 0.00081 0.00000 0.01088 0.01075 2.14675 A89 2.12211 0.00088 0.00000 0.00070 0.00050 2.12260 A90 2.11914 0.00005 0.00000 -0.00072 -0.00148 2.11766 A91 2.03935 -0.00130 0.00000 -0.00343 -0.00363 2.03572 D1 0.05951 0.00475 0.00000 0.03893 0.03910 0.09860 D2 3.08834 -0.00057 0.00000 -0.01458 -0.01428 3.07406 D3 1.90148 0.00365 0.00000 0.04738 0.04733 1.94881 D4 1.51680 0.00455 0.00000 0.05383 0.05360 1.57040 D5 -3.13818 0.00032 0.00000 -0.00745 -0.00739 3.13762 D6 -0.10934 -0.00500 0.00000 -0.06097 -0.06077 -0.17011 D7 -1.29621 -0.00078 0.00000 0.00099 0.00085 -1.29536 D8 -1.68089 0.00012 0.00000 0.00744 0.00712 -1.67377 D9 -2.16548 0.00144 0.00000 0.00109 0.00105 -2.16443 D10 0.86336 -0.00388 0.00000 -0.05243 -0.05233 0.81103 D11 -0.32350 0.00034 0.00000 0.00953 0.00929 -0.31422 D12 -0.70818 0.00124 0.00000 0.01598 0.01556 -0.69262 D13 -1.35748 -0.00059 0.00000 -0.01192 -0.01200 -1.36948 D14 1.67135 -0.00591 0.00000 -0.06543 -0.06538 1.60598 D15 0.48449 -0.00170 0.00000 -0.00347 -0.00376 0.48073 D16 0.09981 -0.00079 0.00000 0.00297 0.00251 0.10232 D17 -2.57450 -0.00024 0.00000 -0.00106 -0.00113 -2.57563 D18 -2.08443 -0.00081 0.00000 -0.01179 -0.01209 -2.09652 D19 -2.12286 0.00101 0.00000 0.00999 0.01004 -2.11282 D20 -1.63279 0.00044 0.00000 -0.00074 -0.00092 -1.63371 D21 -3.08962 0.00008 0.00000 0.00285 0.00287 -3.08675 D22 -2.59955 -0.00049 0.00000 -0.00788 -0.00809 -2.60764 D23 0.98205 -0.00103 0.00000 -0.01325 -0.01311 0.96894 D24 0.13043 0.00558 0.00000 0.06750 0.06737 0.19780 D25 -3.13850 0.00134 0.00000 0.00291 0.00270 -3.13579 D26 -1.53896 0.00455 0.00000 0.04567 0.04548 -1.49349 D27 -3.12276 0.00029 0.00000 0.01494 0.01513 -3.10763 D28 -0.10850 -0.00395 0.00000 -0.04965 -0.04953 -0.15803 D29 1.49103 -0.00074 0.00000 -0.00688 -0.00676 1.48427 D30 1.22111 0.00225 0.00000 0.03091 0.03052 1.25163 D31 -2.04782 -0.00199 0.00000 -0.03368 -0.03414 -2.08196 D32 -0.44829 0.00122 0.00000 0.00908 0.00863 -0.43965 D33 1.60163 0.00119 0.00000 0.02157 0.02184 1.62346 D34 -1.66730 -0.00305 0.00000 -0.04302 -0.04283 -1.71013 D35 -0.06777 0.00016 0.00000 -0.00025 -0.00005 -0.06782 D36 1.64501 -0.00043 0.00000 -0.00391 -0.00364 1.64137 D37 2.59813 0.00158 0.00000 0.00629 0.00674 2.60487 D38 2.06086 0.00151 0.00000 0.00594 0.00636 2.06722 D39 2.14020 -0.00131 0.00000 -0.00858 -0.00854 2.13166 D40 3.09331 0.00071 0.00000 0.00163 0.00185 3.09516 D41 2.55605 0.00063 0.00000 0.00128 0.00146 2.55751 D42 2.58646 -0.00059 0.00000 -0.00662 -0.00656 2.57989 D43 -2.74362 0.00142 0.00000 0.00358 0.00383 -2.73979 D44 3.00231 0.00135 0.00000 0.00323 0.00344 3.00574 D45 2.46273 0.00050 0.00000 0.00383 0.00376 2.46650 D46 3.14020 -0.00010 0.00000 -0.00146 -0.00149 3.13870 D47 -3.13265 -0.00058 0.00000 0.00194 0.00187 -3.13078 D48 -2.45519 -0.00118 0.00000 -0.00336 -0.00339 -2.45858 D49 1.78771 -0.00006 0.00000 -0.00232 -0.00231 1.78540 D50 2.46517 -0.00066 0.00000 -0.00761 -0.00757 2.45760 D51 1.56541 -0.00008 0.00000 -0.00333 -0.00320 1.56222 D52 2.59133 0.00035 0.00000 -0.00014 -0.00020 2.59114 D53 2.13448 -0.00076 0.00000 -0.00995 -0.01009 2.12439 D54 -2.56106 -0.00103 0.00000 -0.01770 -0.01744 -2.57850 D55 -1.53514 -0.00061 0.00000 -0.01450 -0.01444 -1.54958 D56 -1.99199 -0.00171 0.00000 -0.02431 -0.02433 -2.01632 D57 -3.08098 0.00012 0.00000 0.00254 0.00247 -3.07851 D58 -2.05506 0.00054 0.00000 0.00574 0.00547 -2.04960 D59 -2.51191 -0.00056 0.00000 -0.00408 -0.00442 -2.51634 D60 2.71949 -0.00022 0.00000 0.00450 0.00437 2.72386 D61 -2.53777 0.00021 0.00000 0.00769 0.00737 -2.53041 D62 -2.99463 -0.00090 0.00000 -0.00212 -0.00252 -2.99715 D63 -0.91614 -0.00074 0.00000 0.00204 0.00179 -0.91435 D64 -1.90599 -0.00207 0.00000 -0.02427 -0.02418 -1.93017 D65 -1.68494 -0.00050 0.00000 -0.00229 -0.00221 -1.68715 D66 -1.19551 -0.00032 0.00000 -0.00599 -0.00592 -1.20143 D67 -0.04364 -0.00084 0.00000 0.00041 0.00025 -0.04339 D68 -2.20406 0.00093 0.00000 0.00794 0.00794 -2.19612 D69 2.49780 0.00135 0.00000 0.00390 0.00437 2.50218 D70 2.98723 0.00153 0.00000 0.00020 0.00067 2.98789 D71 -2.14408 0.00101 0.00000 0.00660 0.00683 -2.13725 D72 1.97868 0.00278 0.00000 0.01412 0.01452 1.99320 D73 3.08643 0.00072 0.00000 0.00048 0.00061 3.08704 D74 -2.70733 0.00090 0.00000 -0.00322 -0.00310 -2.71043 D75 -1.55546 0.00038 0.00000 0.00318 0.00307 -1.55239 D76 2.56731 0.00215 0.00000 0.01070 0.01076 2.57806 D77 2.07359 -0.00028 0.00000 -0.00464 -0.00433 2.06926 D78 2.56302 -0.00011 0.00000 -0.00834 -0.00804 2.55498 D79 -2.56830 -0.00062 0.00000 -0.00193 -0.00187 -2.57017 D80 1.55447 0.00114 0.00000 0.00559 0.00582 1.56029 D81 0.32896 -0.00095 0.00000 -0.00453 -0.00440 0.32456 D82 0.72423 -0.00193 0.00000 -0.01316 -0.01277 0.71146 D83 2.19840 -0.00159 0.00000 -0.00461 -0.00457 2.19383 D84 -0.84339 0.00385 0.00000 0.04518 0.04514 -0.79825 D85 -0.85342 0.00119 0.00000 0.00216 0.00218 -0.85124 D86 -0.45815 0.00021 0.00000 -0.00647 -0.00619 -0.46434 D87 1.01602 0.00056 0.00000 0.00208 0.00202 1.01804 D88 -2.02577 0.00599 0.00000 0.05187 0.05173 -1.97405 D89 -0.45962 0.00130 0.00000 0.00566 0.00593 -0.45369 D90 -0.06436 0.00032 0.00000 -0.00297 -0.00244 -0.06680 D91 1.40982 0.00066 0.00000 0.00558 0.00576 1.41558 D92 -1.63198 0.00610 0.00000 0.05537 0.05547 -1.57650 D93 -1.97858 -0.00281 0.00000 -0.05118 -0.05118 -2.02976 D94 -1.58331 -0.00379 0.00000 -0.05982 -0.05955 -1.64286 D95 -0.10914 -0.00344 0.00000 -0.05126 -0.05135 -0.16049 D96 3.13225 0.00199 0.00000 -0.00147 -0.00164 3.13062 D97 1.28586 0.00066 0.00000 0.01318 0.01317 1.29902 D98 1.68113 -0.00032 0.00000 0.00455 0.00479 1.68592 D99 -3.12789 0.00002 0.00000 0.01310 0.01300 -3.11489 D100 0.11351 0.00546 0.00000 0.06289 0.06271 0.17621 D101 0.46381 -0.00126 0.00000 -0.00137 -0.00123 0.46259 D102 -1.20556 -0.00294 0.00000 -0.01799 -0.01793 -1.22349 D103 2.01584 0.00286 0.00000 0.03519 0.03533 2.05117 D104 1.56174 -0.00418 0.00000 -0.04537 -0.04518 1.51656 D105 -0.10764 -0.00586 0.00000 -0.06199 -0.06188 -0.16952 D106 3.11376 -0.00006 0.00000 -0.00881 -0.00862 3.10514 D107 -1.48058 0.00118 0.00000 0.00390 0.00387 -1.47670 D108 3.13324 -0.00050 0.00000 -0.01273 -0.01283 3.12041 D109 0.07145 0.00530 0.00000 0.04046 0.04043 0.11187 Item Value Threshold Converged? Maximum Force 0.011646 0.000450 NO RMS Force 0.002560 0.000300 NO Maximum Displacement 0.062570 0.001800 NO RMS Displacement 0.012901 0.001200 NO Predicted change in Energy=-1.263665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098414 -0.223356 0.598609 2 1 0 -0.801047 -0.460972 1.126716 3 1 0 -0.006442 0.103084 -0.419854 4 6 0 1.319811 -0.216785 1.213617 5 1 0 1.386233 -0.545929 2.231916 6 6 0 2.501927 0.008970 0.545672 7 1 0 2.510272 0.370159 -0.468289 8 1 0 3.442083 0.001224 1.061564 9 6 0 2.483008 -2.197367 0.146290 10 1 0 3.378873 -2.038920 -0.417264 11 1 0 2.597634 -2.526793 1.163173 12 6 0 1.245740 -2.194319 -0.456155 13 1 0 1.176426 -1.882300 -1.479044 14 6 0 0.077266 -2.404781 0.223302 15 1 0 0.071846 -2.737157 1.245796 16 1 0 -0.871791 -2.362565 -0.273404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069761 0.000000 3 H 1.074628 1.827960 0.000000 4 C 1.367511 2.136637 2.128260 0.000000 5 H 2.104809 2.452118 3.064742 1.072231 0.000000 6 C 2.415295 3.386458 2.689426 1.376414 2.096688 7 H 2.703255 3.768243 2.531308 2.142547 3.064928 8 H 3.383029 4.268726 3.754637 2.138852 2.428089 9 C 3.128514 3.842047 3.436562 2.532769 2.877498 10 H 3.884544 4.727106 4.006064 3.196825 3.635628 11 H 3.445381 3.977434 4.025350 2.640362 2.556076 12 C 2.512684 3.114372 2.616742 2.589260 3.156367 13 H 2.868945 3.566589 2.542206 3.169372 3.949826 14 C 2.213576 2.316460 2.590376 2.704065 3.033687 15 H 2.595911 2.440726 3.293553 2.812601 2.738891 16 H 2.505578 2.362498 2.617194 3.408625 3.830857 6 7 8 9 10 6 C 0.000000 7 H 1.076403 0.000000 8 H 1.072426 1.828889 0.000000 9 C 2.242273 2.640197 2.567363 0.000000 10 H 2.426960 2.561393 2.520539 1.070175 0.000000 11 H 2.611620 3.325903 2.667262 1.075041 1.829245 12 C 2.726930 2.859324 3.456559 1.376147 2.139140 13 H 3.071373 2.806126 3.890444 2.109060 2.450037 14 C 3.436437 3.754745 4.220609 2.415894 3.383015 15 H 3.733186 4.305743 4.346397 2.704438 3.766926 16 H 4.204407 4.352483 5.096974 3.384983 4.265395 11 12 13 14 15 11 H 0.000000 12 C 2.135505 0.000000 13 H 3.068634 1.071663 0.000000 14 C 2.692675 1.367951 2.092635 0.000000 15 H 2.535879 2.137601 3.061965 1.075173 0.000000 16 H 3.758675 2.132052 2.424750 1.072011 1.827222 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 -0.067965 -1.538533 0.236475 2 1 0 -0.718105 -2.209292 -0.284860 3 1 0 -0.150891 -1.513780 1.307613 4 6 0 0.907886 -0.828524 -0.406711 5 1 0 0.962880 -0.879769 -1.476304 6 6 0 1.708113 0.098228 0.222005 7 1 0 1.727091 0.183436 1.294862 8 1 0 2.460333 0.640008 -0.317197 9 6 0 0.062114 1.552297 -0.229839 10 1 0 0.646248 2.279340 0.295014 11 1 0 0.149197 1.537005 -1.301238 12 6 0 -0.914810 0.821042 0.406295 13 1 0 -0.984787 0.882001 1.473931 14 6 0 -1.692427 -0.108465 -0.228228 15 1 0 -1.687317 -0.211678 -1.298423 16 1 0 -2.422108 -0.683539 0.306622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6894129 3.8927213 2.5083106 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 232.0875687062 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) = -231.579030770 A.U. after 13 cycles Convg = 0.1850D-08 -V/T = 2.0011 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 -0.003313512 -0.020596327 0.008207610 2 1 -0.002591981 0.014929958 0.005467530 3 1 -0.001766790 0.003492355 0.003214977 4 6 -0.003138581 0.053870426 0.017044526 5 1 -0.001398874 0.001678802 0.003010966 6 6 -0.008801955 -0.029694243 0.004924098 7 1 -0.000513354 0.001012671 0.003213940 8 1 -0.000713810 0.004145883 0.001090384 9 6 -0.000693101 0.021593655 -0.010453771 10 1 0.001528888 -0.009832830 -0.003224370 11 1 0.001273604 -0.002817314 -0.003326844 12 6 0.013414551 -0.054720603 -0.016480691 13 1 0.001044248 -0.001573190 -0.003291687 14 6 0.004463382 0.028150687 -0.004483884 15 1 0.000739827 -0.002884557 -0.002969485 16 1 0.000467458 -0.006755375 -0.001943300 ------------------------------------------------------------------- Cartesian Forces: Max 0.054720603 RMS 0.014494348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009558996 RMS 0.002090545 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 --- -0.02672 0.00222 0.00346 0.00368 0.00722 Eigenvalues --- 0.00812 0.00893 0.00952 0.00989 0.01017 Eigenvalues --- 0.01086 0.01139 0.01174 0.01317 0.01367 Eigenvalues --- 0.01500 0.02178 0.02245 0.02566 0.02658 Eigenvalues --- 0.03740 0.04098 0.04593 0.05118 0.05857 Eigenvalues --- 0.06092 0.06331 0.07506 0.16722 0.21626 Eigenvalues --- 0.23136 0.24704 0.25745 0.26886 0.28209 Eigenvalues --- 0.29751 0.30035 0.32145 0.32355 0.32940 Eigenvalues --- 0.33298 0.34765 Eigenvectors required to have negative eigenvalues: R6 R22 R11 R26 D2 1 -0.30056 0.26527 -0.18663 0.18349 0.18262 R7 R27 R8 R24 D1 1 -0.18230 0.17639 -0.17003 0.16327 0.16129 RFO step: Lambda0=8.411850942D-05 Lambda=-2.51724971D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.01310775 RMS(Int)= 0.00031340 Iteration 2 RMS(Cart)= 0.00014209 RMS(Int)= 0.00026252 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02156 -0.00082 0.00000 0.00038 0.00064 2.02219 R2 2.03075 0.00007 0.00000 0.00029 0.00008 2.03084 R3 2.58422 -0.00122 0.00000 0.00050 0.00041 2.58463 R4 4.74828 0.00651 0.00000 0.07168 0.07173 4.82001 R5 5.42152 0.00678 0.00000 0.09411 0.09407 5.51559 R6 4.18305 -0.00098 0.00000 -0.02499 -0.02499 4.15806 R7 4.90556 -0.00212 0.00000 -0.03414 -0.03431 4.87125 R8 4.73486 0.00137 0.00000 0.00855 0.00839 4.74324 R9 4.37747 0.00546 0.00000 0.06402 0.06378 4.44125 R10 4.94493 0.00443 0.00000 0.04958 0.04980 4.99473 R11 4.89510 -0.00287 0.00000 -0.03806 -0.03840 4.85670 R12 2.02622 -0.00046 0.00000 0.00008 0.00018 2.02641 R13 2.60105 -0.00515 0.00000 0.00008 0.00114 2.60218 R14 4.78624 0.00524 0.00000 0.05988 0.05982 4.84606 R15 4.98956 0.00379 0.00000 0.04538 0.04556 5.03512 R16 4.89299 0.00956 0.00000 0.10740 0.10746 5.00045 R17 5.10994 0.00085 0.00000 0.00793 0.00795 5.11789 R18 5.31505 0.00028 0.00000 -0.00473 -0.00447 5.31058 R19 5.43768 0.00608 0.00000 0.08753 0.08734 5.52502 R20 2.03411 0.00048 0.00000 -0.00012 0.00003 2.03414 R21 2.02659 -0.00026 0.00000 0.00097 0.00094 2.02753 R22 4.23728 -0.00146 0.00000 -0.05712 -0.05714 4.18015 R23 4.58629 0.00351 0.00000 0.02162 0.02153 4.60782 R24 4.93525 -0.00339 0.00000 -0.05994 -0.06024 4.87501 R25 5.15315 -0.00078 0.00000 -0.00777 -0.00786 5.14529 R26 4.98925 -0.00323 0.00000 -0.06617 -0.06623 4.92302 R27 4.85161 -0.00024 0.00000 -0.02803 -0.02814 4.82348 R28 2.02234 -0.00080 0.00000 0.00084 0.00093 2.02327 R29 2.03153 0.00024 0.00000 0.00028 0.00012 2.03165 R30 2.60054 -0.00405 0.00000 0.00056 0.00070 2.60124 R31 2.02515 -0.00073 0.00000 0.00019 0.00018 2.02533 R32 2.58505 -0.00212 0.00000 0.00056 0.00126 2.58632 R33 2.03178 0.00045 0.00000 0.00034 0.00034 2.03212 R34 2.02581 -0.00022 0.00000 0.00078 0.00083 2.02664 A1 2.04126 -0.00034 0.00000 -0.00207 -0.00224 2.03902 A2 2.12942 0.00035 0.00000 0.00048 -0.00055 2.12887 A3 2.00085 0.00222 0.00000 0.03747 0.03740 2.03825 A4 2.14719 0.00153 0.00000 0.02814 0.02813 2.17532 A5 1.21666 0.00295 0.00000 0.04086 0.04097 1.25764 A6 1.22025 0.00308 0.00000 0.04079 0.04091 1.26116 A7 2.10821 -0.00034 0.00000 -0.00337 -0.00361 2.10459 A8 1.07694 -0.00012 0.00000 -0.00056 -0.00054 1.07641 A9 2.12874 -0.00084 0.00000 -0.00514 -0.00524 2.12350 A10 1.46231 -0.00078 0.00000 -0.00590 -0.00592 1.45640 A11 1.56366 0.00125 0.00000 0.01440 0.01437 1.57803 A12 2.10188 0.00093 0.00000 0.01284 0.01290 2.11478 A13 0.86286 -0.00061 0.00000 -0.00304 -0.00321 0.85965 A14 0.87761 -0.00129 0.00000 -0.00816 -0.00826 0.86935 A15 0.81064 -0.00168 0.00000 -0.01417 -0.01432 0.79632 A16 1.18580 -0.00117 0.00000 -0.01013 -0.01021 1.17558 A17 0.92701 -0.00156 0.00000 -0.01280 -0.01285 0.91416 A18 0.73181 -0.00007 0.00000 0.00186 0.00178 0.73359 A19 2.07255 0.00001 0.00000 0.00186 0.00180 2.07435 A20 2.15270 -0.00075 0.00000 -0.00694 -0.00803 2.14468 A21 1.78945 -0.00232 0.00000 -0.01801 -0.01798 1.77146 A22 2.00364 -0.00241 0.00000 -0.02135 -0.02145 1.98219 A23 2.04656 0.00014 0.00000 -0.00172 -0.00159 2.04496 A24 1.28659 0.00112 0.00000 0.02204 0.02198 1.30856 A25 1.96035 -0.00003 0.00000 0.01236 0.01226 1.97261 A26 1.69904 0.00093 0.00000 0.01908 0.01908 1.71812 A27 1.30937 0.00089 0.00000 0.01871 0.01875 1.32813 A28 1.92798 -0.00384 0.00000 -0.04584 -0.04592 1.88206 A29 2.13365 -0.00373 0.00000 -0.04860 -0.04869 2.08496 A30 0.95692 -0.00206 0.00000 -0.00829 -0.00842 0.94850 A31 1.05625 -0.00165 0.00000 -0.00722 -0.00735 1.04890 A32 0.84107 -0.00182 0.00000 -0.01443 -0.01437 0.82670 A33 1.05581 -0.00175 0.00000 -0.00896 -0.00909 1.04671 A34 0.96547 -0.00144 0.00000 -0.00702 -0.00717 0.95830 A35 0.80971 -0.00089 0.00000 -0.00673 -0.00691 0.80281 A36 2.11627 0.00057 0.00000 -0.00206 -0.00240 2.11387 A37 2.11564 -0.00057 0.00000 -0.00367 -0.00471 2.11093 A38 1.94386 0.00340 0.00000 0.04613 0.04611 1.98997 A39 2.03619 -0.00062 0.00000 -0.00418 -0.00445 2.03173 A40 1.47725 -0.00104 0.00000 -0.00655 -0.00651 1.47074 A41 2.15106 -0.00087 0.00000 -0.00227 -0.00232 2.14875 A42 1.49935 -0.00067 0.00000 -0.00763 -0.00750 1.49185 A43 1.43841 0.00074 0.00000 0.01117 0.01124 1.44965 A44 1.41731 0.00041 0.00000 0.01085 0.01088 1.42819 A45 2.18308 -0.00017 0.00000 0.01345 0.01336 2.19644 A46 0.73962 -0.00014 0.00000 0.00404 0.00382 0.74344 A47 0.84853 -0.00123 0.00000 -0.00067 -0.00092 0.84761 A48 0.82200 -0.00029 0.00000 0.00449 0.00441 0.82641 A49 0.85314 -0.00092 0.00000 0.00124 0.00104 0.85418 A50 0.86541 -0.00172 0.00000 -0.00352 -0.00372 0.86168 A51 2.08356 0.00100 0.00000 0.03352 0.03341 2.11697 A52 0.80848 -0.00201 0.00000 -0.01199 -0.01226 0.79622 A53 1.17509 -0.00129 0.00000 -0.00541 -0.00550 1.16958 A54 0.91790 -0.00199 0.00000 -0.00923 -0.00938 0.90852 A55 2.23418 0.00046 0.00000 0.02430 0.02426 2.25843 A56 1.08254 0.00002 0.00000 0.00227 0.00232 1.08486 A57 1.54414 0.00207 0.00000 0.01772 0.01776 1.56190 A58 0.71718 0.00018 0.00000 0.00665 0.00665 0.72383 A59 1.29199 0.00221 0.00000 0.03369 0.03378 1.32577 A60 2.11423 -0.00082 0.00000 0.00185 0.00181 2.11605 A61 1.47588 0.00107 0.00000 0.01500 0.01512 1.49100 A62 1.31628 0.00245 0.00000 0.03357 0.03371 1.35000 A63 1.45591 -0.00114 0.00000 -0.00406 -0.00409 1.45182 A64 2.08293 0.00127 0.00000 0.02179 0.02181 2.10474 A65 2.04230 -0.00064 0.00000 -0.00386 -0.00410 2.03819 A66 2.11973 -0.00039 0.00000 -0.00175 -0.00288 2.11685 A67 2.10672 0.00050 0.00000 -0.00417 -0.00447 2.10225 A68 0.95494 -0.00198 0.00000 -0.00726 -0.00743 0.94751 A69 1.80134 -0.00202 0.00000 -0.02333 -0.02333 1.77800 A70 0.84223 -0.00158 0.00000 -0.01485 -0.01480 0.82743 A71 1.05408 -0.00175 0.00000 -0.00707 -0.00725 1.04682 A72 2.01098 -0.00215 0.00000 -0.02660 -0.02673 1.98426 A73 1.29394 0.00104 0.00000 0.02037 0.02034 1.31428 A74 1.97688 -0.00006 0.00000 0.01091 0.01081 1.98770 A75 1.71652 0.00113 0.00000 0.01938 0.01942 1.73594 A76 1.91274 -0.00410 0.00000 -0.03812 -0.03827 1.87446 A77 2.06764 0.00048 0.00000 0.00299 0.00301 2.07065 A78 2.15339 -0.00083 0.00000 -0.00736 -0.00844 2.14496 A79 2.05289 -0.00021 0.00000 -0.00166 -0.00159 2.05131 A80 0.75566 -0.00020 0.00000 0.00050 0.00020 0.75586 A81 0.86639 -0.00079 0.00000 -0.00476 -0.00502 0.86137 A82 1.96978 0.00309 0.00000 0.03666 0.03656 2.00634 A83 1.45716 -0.00057 0.00000 -0.00332 -0.00325 1.45391 A84 1.38165 0.00130 0.00000 0.01659 0.01665 1.39831 A85 0.82631 -0.00017 0.00000 0.00152 0.00138 0.82769 A86 2.13560 -0.00051 0.00000 -0.00240 -0.00250 2.13310 A87 1.38800 0.00124 0.00000 0.01580 0.01584 1.40384 A88 2.14675 0.00089 0.00000 0.01574 0.01562 2.16237 A89 2.12260 0.00038 0.00000 -0.00163 -0.00197 2.12064 A90 2.11766 -0.00006 0.00000 -0.00173 -0.00271 2.11495 A91 2.03572 -0.00086 0.00000 -0.00336 -0.00363 2.03209 D1 0.09860 0.00397 0.00000 0.04504 0.04514 0.14375 D2 3.07406 -0.00043 0.00000 -0.00440 -0.00409 3.06997 D3 1.94881 0.00348 0.00000 0.05605 0.05598 2.00479 D4 1.57040 0.00412 0.00000 0.06173 0.06149 1.63189 D5 3.13762 -0.00007 0.00000 -0.01403 -0.01398 3.12364 D6 -0.17011 -0.00447 0.00000 -0.06348 -0.06322 -0.23333 D7 -1.29536 -0.00056 0.00000 -0.00303 -0.00315 -1.29851 D8 -1.67377 0.00008 0.00000 0.00265 0.00236 -1.67141 D9 -2.16443 0.00082 0.00000 -0.00295 -0.00300 -2.16742 D10 0.81103 -0.00358 0.00000 -0.05240 -0.05224 0.75880 D11 -0.31422 0.00034 0.00000 0.00805 0.00784 -0.30638 D12 -0.69262 0.00097 0.00000 0.01373 0.01334 -0.67928 D13 -1.36948 -0.00071 0.00000 -0.01517 -0.01534 -1.38482 D14 1.60598 -0.00511 0.00000 -0.06461 -0.06458 1.54140 D15 0.48073 -0.00120 0.00000 -0.00417 -0.00451 0.47622 D16 0.10232 -0.00057 0.00000 0.00152 0.00100 0.10332 D17 -2.57563 -0.00013 0.00000 0.00058 0.00044 -2.57520 D18 -2.09652 -0.00080 0.00000 -0.01011 -0.01050 -2.10702 D19 -2.11282 0.00089 0.00000 0.01028 0.01029 -2.10253 D20 -1.63371 0.00022 0.00000 -0.00041 -0.00064 -1.63436 D21 -3.08675 0.00012 0.00000 0.00259 0.00254 -3.08421 D22 -2.60764 -0.00055 0.00000 -0.00810 -0.00840 -2.61603 D23 0.96894 -0.00095 0.00000 -0.01453 -0.01438 0.95455 D24 0.19780 0.00494 0.00000 0.06727 0.06708 0.26487 D25 -3.13579 0.00092 0.00000 0.00443 0.00423 -3.13157 D26 -1.49349 0.00375 0.00000 0.04609 0.04587 -1.44762 D27 -3.10763 0.00059 0.00000 0.01883 0.01893 -3.08870 D28 -0.15803 -0.00343 0.00000 -0.04401 -0.04392 -0.20195 D29 1.48427 -0.00060 0.00000 -0.00234 -0.00228 1.48199 D30 1.25163 0.00196 0.00000 0.02711 0.02681 1.27844 D31 -2.08196 -0.00207 0.00000 -0.03573 -0.03604 -2.11800 D32 -0.43965 0.00077 0.00000 0.00594 0.00560 -0.43406 D33 1.62346 0.00125 0.00000 0.02033 0.02054 1.64401 D34 -1.71013 -0.00278 0.00000 -0.04251 -0.04231 -1.75243 D35 -0.06782 0.00005 0.00000 -0.00085 -0.00067 -0.06849 D36 1.64137 -0.00022 0.00000 -0.00192 -0.00165 1.63971 D37 2.60487 0.00125 0.00000 0.00849 0.00894 2.61381 D38 2.06722 0.00122 0.00000 0.00916 0.00958 2.07680 D39 2.13166 -0.00101 0.00000 -0.00915 -0.00915 2.12251 D40 3.09516 0.00045 0.00000 0.00126 0.00144 3.09660 D41 2.55751 0.00042 0.00000 0.00193 0.00208 2.55959 D42 2.57989 -0.00053 0.00000 -0.00700 -0.00697 2.57292 D43 -2.73979 0.00093 0.00000 0.00341 0.00362 -2.73617 D44 3.00574 0.00091 0.00000 0.00408 0.00427 3.01001 D45 2.46650 0.00028 0.00000 0.00065 0.00063 2.46713 D46 3.13870 -0.00011 0.00000 -0.00189 -0.00190 3.13681 D47 -3.13078 -0.00035 0.00000 0.00031 0.00028 -3.13050 D48 -2.45858 -0.00075 0.00000 -0.00222 -0.00224 -2.46082 D49 1.78540 -0.00018 0.00000 -0.00495 -0.00495 1.78045 D50 2.45760 -0.00058 0.00000 -0.00749 -0.00747 2.45013 D51 1.56222 -0.00012 0.00000 -0.00649 -0.00631 1.55591 D52 2.59114 0.00011 0.00000 -0.00375 -0.00382 2.58732 D53 2.12439 -0.00073 0.00000 -0.01219 -0.01238 2.11202 D54 -2.57850 -0.00098 0.00000 -0.01643 -0.01626 -2.59476 D55 -1.54958 -0.00075 0.00000 -0.01370 -0.01377 -1.56335 D56 -2.01632 -0.00159 0.00000 -0.02214 -0.02233 -2.03865 D57 -3.07851 0.00007 0.00000 0.00164 0.00160 -3.07691 D58 -2.04960 0.00030 0.00000 0.00437 0.00410 -2.04550 D59 -2.51634 -0.00055 0.00000 -0.00406 -0.00446 -2.52080 D60 2.72386 -0.00006 0.00000 0.00394 0.00386 2.72772 D61 -2.53041 0.00017 0.00000 0.00667 0.00635 -2.52405 D62 -2.99715 -0.00068 0.00000 -0.00177 -0.00221 -2.99935 D63 -0.91435 -0.00038 0.00000 0.00417 0.00386 -0.91049 D64 -1.93017 -0.00182 0.00000 -0.02341 -0.02335 -1.95352 D65 -1.68715 -0.00032 0.00000 -0.00195 -0.00189 -1.68904 D66 -1.20143 -0.00031 0.00000 -0.00570 -0.00561 -1.20704 D67 -0.04339 -0.00053 0.00000 0.00301 0.00285 -0.04054 D68 -2.19612 0.00080 0.00000 0.01039 0.01042 -2.18570 D69 2.50218 0.00104 0.00000 0.00488 0.00531 2.50749 D70 2.98789 0.00104 0.00000 0.00113 0.00159 2.98948 D71 -2.13725 0.00083 0.00000 0.00983 0.01005 -2.12721 D72 1.99320 0.00215 0.00000 0.01722 0.01762 2.01082 D73 3.08704 0.00046 0.00000 0.00007 0.00018 3.08722 D74 -2.71043 0.00047 0.00000 -0.00369 -0.00354 -2.71397 D75 -1.55239 0.00025 0.00000 0.00502 0.00492 -1.54747 D76 2.57806 0.00158 0.00000 0.01240 0.01249 2.59055 D77 2.06926 -0.00015 0.00000 -0.00405 -0.00377 2.06549 D78 2.55498 -0.00014 0.00000 -0.00780 -0.00749 2.54749 D79 -2.57017 -0.00036 0.00000 0.00090 0.00097 -2.56920 D80 1.56029 0.00097 0.00000 0.00828 0.00854 1.56883 D81 0.32456 -0.00066 0.00000 -0.00562 -0.00547 0.31909 D82 0.71146 -0.00139 0.00000 -0.01304 -0.01267 0.69879 D83 2.19383 -0.00100 0.00000 -0.00041 -0.00040 2.19344 D84 -0.79825 0.00346 0.00000 0.04803 0.04791 -0.75034 D85 -0.85124 0.00082 0.00000 0.00128 0.00134 -0.84990 D86 -0.46434 0.00009 0.00000 -0.00614 -0.00585 -0.47020 D87 1.01804 0.00048 0.00000 0.00649 0.00642 1.02445 D88 -1.97405 0.00494 0.00000 0.05493 0.05472 -1.91933 D89 -0.45369 0.00097 0.00000 0.00495 0.00526 -0.44843 D90 -0.06680 0.00025 0.00000 -0.00247 -0.00193 -0.06873 D91 1.41558 0.00063 0.00000 0.01016 0.01034 1.42592 D92 -1.57650 0.00510 0.00000 0.05860 0.05864 -1.51786 D93 -2.02976 -0.00278 0.00000 -0.05113 -0.05107 -2.08083 D94 -1.64286 -0.00350 0.00000 -0.05856 -0.05827 -1.70113 D95 -0.16049 -0.00312 0.00000 -0.04593 -0.04599 -0.20648 D96 3.13062 0.00135 0.00000 0.00252 0.00231 3.13293 D97 1.29902 0.00067 0.00000 0.01205 0.01207 1.31109 D98 1.68592 -0.00006 0.00000 0.00463 0.00487 1.69079 D99 -3.11489 0.00033 0.00000 0.01726 0.01715 -3.09774 D100 0.17621 0.00480 0.00000 0.06570 0.06545 0.24166 D101 0.46259 -0.00076 0.00000 -0.00221 -0.00208 0.46051 D102 -1.22349 -0.00229 0.00000 -0.02167 -0.02154 -1.24503 D103 2.05117 0.00274 0.00000 0.04035 0.04048 2.09165 D104 1.51656 -0.00359 0.00000 -0.04692 -0.04672 1.46983 D105 -0.16952 -0.00512 0.00000 -0.06638 -0.06619 -0.23571 D106 3.10514 -0.00008 0.00000 -0.00437 -0.00417 3.10097 D107 -1.47670 0.00079 0.00000 0.00076 0.00070 -1.47601 D108 3.12041 -0.00074 0.00000 -0.01870 -0.01876 3.10164 D109 0.11187 0.00429 0.00000 0.04332 0.04326 0.15513 Item Value Threshold Converged? Maximum Force 0.009559 0.000450 NO RMS Force 0.002091 0.000300 NO Maximum Displacement 0.063996 0.001800 NO RMS Displacement 0.013124 0.001200 NO Predicted change in Energy=-1.105080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090307 -0.224264 0.612091 2 1 0 -0.813674 -0.428670 1.147017 3 1 0 -0.012248 0.102888 -0.406425 4 6 0 1.308547 -0.194874 1.233143 5 1 0 1.376067 -0.512064 2.255258 6 6 0 2.491235 -0.015407 0.551079 7 1 0 2.499438 0.348043 -0.462092 8 1 0 3.430913 -0.006610 1.068858 9 6 0 2.490586 -2.187863 0.134490 10 1 0 3.389084 -2.057697 -0.433039 11 1 0 2.603272 -2.522145 1.150070 12 6 0 1.257077 -2.214426 -0.475876 13 1 0 1.185014 -1.913005 -1.501846 14 6 0 0.089041 -2.388640 0.215833 15 1 0 0.085645 -2.725074 1.237195 16 1 0 -0.860055 -2.368000 -0.283109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070098 0.000000 3 H 1.074673 1.827026 0.000000 4 C 1.367727 2.136797 2.126346 0.000000 5 H 2.106182 2.455629 3.064334 1.072328 0.000000 6 C 2.410768 3.383542 2.682953 1.377015 2.096305 7 H 2.699132 3.764203 2.524236 2.141681 3.063615 8 H 3.378707 4.266236 3.747507 2.137024 2.425989 9 C 3.137701 3.877900 3.435740 2.564422 2.923716 10 H 3.916083 4.776346 4.029628 3.251908 3.697048 11 H 3.447416 4.007264 4.019257 2.664471 2.601519 12 C 2.550641 3.179735 2.643095 2.646126 3.220448 13 H 2.918726 3.635173 2.587896 3.232244 4.014345 14 C 2.200351 2.350209 2.570054 2.708270 3.055688 15 H 2.577757 2.467869 3.272376 2.810235 2.756639 16 H 2.510015 2.410065 2.615200 3.424081 3.858503 6 7 8 9 10 6 C 0.000000 7 H 1.076419 0.000000 8 H 1.072924 1.826809 0.000000 9 C 2.212038 2.605150 2.552474 0.000000 10 H 2.438354 2.565132 2.542519 1.070668 0.000000 11 H 2.579744 3.293604 2.649435 1.075103 1.827415 12 C 2.722769 2.847788 3.462112 1.376516 2.138189 13 H 3.085708 2.814451 3.909850 2.111317 2.453816 14 C 3.393400 3.709316 4.191638 2.411296 3.379474 15 H 3.687807 4.261223 4.313839 2.699685 3.761354 16 H 4.178722 4.323785 5.080983 3.381366 4.263092 11 12 13 14 15 11 H 0.000000 12 C 2.133222 0.000000 13 H 3.068415 1.071756 0.000000 14 C 2.685513 1.368620 2.092321 0.000000 15 H 2.527295 2.137201 3.061113 1.075351 0.000000 16 H 3.751320 2.131430 2.423767 1.072451 1.825698 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 0.004366 -1.546084 0.246277 2 1 0 -0.580434 -2.280929 -0.266679 3 1 0 -0.093104 -1.508879 1.315873 4 6 0 0.968097 -0.813754 -0.390585 5 1 0 1.051308 -0.884549 -1.457333 6 6 0 1.674341 0.192510 0.229756 7 1 0 1.675318 0.292299 1.301539 8 1 0 2.417886 0.753798 -0.302470 9 6 0 -0.005083 1.553948 -0.238363 10 1 0 0.513996 2.336584 0.275804 11 1 0 0.092941 1.529440 -1.308708 12 6 0 -0.973721 0.805136 0.390778 13 1 0 -1.072244 0.882582 1.455182 14 6 0 -1.664262 -0.195758 -0.237302 15 1 0 -1.640494 -0.309694 -1.306336 16 1 0 -2.387604 -0.786631 0.289763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6431046 3.9136298 2.4991650 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 231.8429756896 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) = -231.590037075 A.U. after 12 cycles Convg = 0.9990D-08 -V/T = 2.0012 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 -0.003388047 -0.019485523 0.007181174 2 1 -0.002170144 0.013000148 0.004478771 3 1 -0.001710175 0.002999421 0.003021888 4 6 -0.003227959 0.042680717 0.013287907 5 1 -0.001687457 0.002418684 0.003294034 6 6 -0.005777669 -0.027453506 0.003511089 7 1 -0.000453678 0.000741962 0.003095735 8 1 -0.000581112 0.003585832 0.000639463 9 6 0.001435378 0.021840416 -0.008353877 10 1 0.001395345 -0.008702177 -0.002563091 11 1 0.001224933 -0.002450360 -0.003134815 12 6 0.008958711 -0.043755100 -0.012289211 13 1 0.001415397 -0.002250830 -0.003531493 14 6 0.003483957 0.024472991 -0.004368194 15 1 0.000676150 -0.002120030 -0.002886902 16 1 0.000406371 -0.005522644 -0.001382480 ------------------------------------------------------------------- Cartesian Forces: Max 0.043755100 RMS 0.012076887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007668553 RMS 0.001722383 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 --- -0.02672 0.00319 0.00345 0.00370 0.00726 Eigenvalues --- 0.00809 0.00896 0.00958 0.00978 0.01016 Eigenvalues --- 0.01083 0.01137 0.01170 0.01311 0.01365 Eigenvalues --- 0.01501 0.02163 0.02235 0.02549 0.02640 Eigenvalues --- 0.03717 0.04074 0.04570 0.05095 0.05815 Eigenvalues --- 0.06061 0.06301 0.07433 0.16673 0.21588 Eigenvalues --- 0.23076 0.24660 0.25641 0.26817 0.28174 Eigenvalues --- 0.29711 0.30007 0.32059 0.32277 0.32883 Eigenvalues --- 0.33216 0.34726 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R11 D2 1 -0.29991 0.27026 0.18718 -0.18489 0.18113 R7 R27 R8 R24 D96 1 -0.17983 0.17889 -0.17067 0.16731 0.15924 RFO step: Lambda0=1.350669671D-07 Lambda=-2.07964573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.01325776 RMS(Int)= 0.00033203 Iteration 2 RMS(Cart)= 0.00014898 RMS(Int)= 0.00027526 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02219 -0.00055 0.00000 0.00094 0.00128 2.02348 R2 2.03084 0.00001 0.00000 0.00013 -0.00004 2.03080 R3 2.58463 -0.00056 0.00000 0.00428 0.00424 2.58887 R4 4.82001 0.00514 0.00000 0.06287 0.06291 4.88292 R5 5.51559 0.00581 0.00000 0.09258 0.09249 5.60808 R6 4.15806 -0.00117 0.00000 -0.04150 -0.04156 4.11650 R7 4.87125 -0.00205 0.00000 -0.04654 -0.04669 4.82456 R8 4.74324 0.00089 0.00000 -0.00222 -0.00243 4.74081 R9 4.44125 0.00446 0.00000 0.05772 0.05741 4.49866 R10 4.99473 0.00362 0.00000 0.04653 0.04674 5.04147 R11 4.85670 -0.00257 0.00000 -0.04954 -0.04990 4.80680 R12 2.02641 -0.00024 0.00000 0.00057 0.00071 2.02712 R13 2.60218 -0.00292 0.00000 0.00086 0.00181 2.60400 R14 4.84606 0.00427 0.00000 0.05549 0.05542 4.90147 R15 5.03512 0.00319 0.00000 0.04250 0.04267 5.07779 R16 5.00045 0.00767 0.00000 0.10106 0.10112 5.10158 R17 5.11789 0.00063 0.00000 -0.00018 -0.00023 5.11766 R18 5.31058 0.00006 0.00000 -0.00997 -0.00967 5.30091 R19 5.52502 0.00529 0.00000 0.08970 0.08946 5.61448 R20 2.03414 0.00019 0.00000 -0.00052 -0.00040 2.03374 R21 2.02753 -0.00005 0.00000 0.00108 0.00106 2.02859 R22 4.18015 -0.00194 0.00000 -0.05570 -0.05569 4.12446 R23 4.60782 0.00253 0.00000 0.02021 0.02012 4.62794 R24 4.87501 -0.00317 0.00000 -0.05902 -0.05929 4.81572 R25 5.14529 -0.00044 0.00000 -0.00826 -0.00829 5.13700 R26 4.92302 -0.00322 0.00000 -0.06582 -0.06584 4.85718 R27 4.82348 -0.00068 0.00000 -0.02704 -0.02714 4.79634 R28 2.02327 -0.00040 0.00000 0.00131 0.00139 2.02466 R29 2.03165 0.00011 0.00000 0.00005 -0.00011 2.03154 R30 2.60124 -0.00194 0.00000 0.00135 0.00147 2.60270 R31 2.02533 -0.00033 0.00000 0.00077 0.00083 2.02615 R32 2.58632 -0.00145 0.00000 0.00403 0.00488 2.59119 R33 2.03212 0.00022 0.00000 0.00015 0.00019 2.03231 R34 2.02664 -0.00011 0.00000 0.00102 0.00110 2.02774 A1 2.03902 -0.00030 0.00000 -0.00303 -0.00338 2.03563 A2 2.12887 0.00014 0.00000 -0.00199 -0.00331 2.12556 A3 2.03825 0.00206 0.00000 0.04376 0.04373 2.08198 A4 2.17532 0.00147 0.00000 0.03422 0.03423 2.20955 A5 1.25764 0.00265 0.00000 0.04487 0.04505 1.30269 A6 1.26116 0.00269 0.00000 0.04538 0.04557 1.30673 A7 2.10459 -0.00032 0.00000 -0.00424 -0.00460 2.10000 A8 1.07641 -0.00005 0.00000 0.00186 0.00189 1.07829 A9 2.12350 -0.00060 0.00000 -0.00204 -0.00212 2.12138 A10 1.45640 -0.00058 0.00000 -0.00475 -0.00475 1.45165 A11 1.57803 0.00101 0.00000 0.01417 0.01414 1.59217 A12 2.11478 0.00080 0.00000 0.01576 0.01579 2.13056 A13 0.85965 -0.00051 0.00000 -0.00145 -0.00165 0.85800 A14 0.86935 -0.00097 0.00000 -0.00586 -0.00602 0.86332 A15 0.79632 -0.00133 0.00000 -0.01334 -0.01357 0.78275 A16 1.17558 -0.00094 0.00000 -0.00858 -0.00870 1.16689 A17 0.91416 -0.00122 0.00000 -0.01114 -0.01125 0.90291 A18 0.73359 -0.00001 0.00000 0.00349 0.00342 0.73701 A19 2.07435 0.00000 0.00000 0.00014 0.00014 2.07449 A20 2.14468 -0.00064 0.00000 -0.00775 -0.00882 2.13585 A21 1.77146 -0.00165 0.00000 -0.01885 -0.01881 1.75266 A22 1.98219 -0.00181 0.00000 -0.02268 -0.02276 1.95943 A23 2.04496 0.00000 0.00000 -0.00036 -0.00012 2.04485 A24 1.30856 0.00109 0.00000 0.02522 0.02516 1.33372 A25 1.97261 0.00024 0.00000 0.01607 0.01596 1.98856 A26 1.71812 0.00099 0.00000 0.02213 0.02215 1.74028 A27 1.32813 0.00096 0.00000 0.02131 0.02138 1.34950 A28 1.88206 -0.00317 0.00000 -0.04247 -0.04255 1.83951 A29 2.08496 -0.00319 0.00000 -0.04525 -0.04535 2.03961 A30 0.94850 -0.00133 0.00000 -0.00641 -0.00654 0.94196 A31 1.04890 -0.00112 0.00000 -0.00590 -0.00604 1.04286 A32 0.82670 -0.00128 0.00000 -0.01332 -0.01329 0.81341 A33 1.04671 -0.00117 0.00000 -0.00689 -0.00702 1.03969 A34 0.95830 -0.00098 0.00000 -0.00565 -0.00579 0.95251 A35 0.80281 -0.00075 0.00000 -0.00613 -0.00632 0.79649 A36 2.11387 0.00021 0.00000 -0.00332 -0.00362 2.11025 A37 2.11093 -0.00045 0.00000 -0.00454 -0.00551 2.10541 A38 1.98997 0.00296 0.00000 0.04413 0.04411 2.03408 A39 2.03173 -0.00052 0.00000 -0.00473 -0.00498 2.02675 A40 1.47074 -0.00072 0.00000 -0.00635 -0.00630 1.46444 A41 2.14875 -0.00057 0.00000 -0.00275 -0.00279 2.14596 A42 1.49185 -0.00052 0.00000 -0.00780 -0.00764 1.48422 A43 1.44965 0.00059 0.00000 0.01057 0.01064 1.46029 A44 1.42819 0.00046 0.00000 0.01099 0.01101 1.43920 A45 2.19644 0.00019 0.00000 0.01338 0.01328 2.20972 A46 0.74344 -0.00003 0.00000 0.00340 0.00320 0.74664 A47 0.84761 -0.00066 0.00000 -0.00056 -0.00080 0.84681 A48 0.82641 -0.00006 0.00000 0.00440 0.00431 0.83072 A49 0.85418 -0.00058 0.00000 0.00063 0.00044 0.85462 A50 0.86168 -0.00107 0.00000 -0.00357 -0.00376 0.85792 A51 2.11697 0.00123 0.00000 0.03206 0.03196 2.14893 A52 0.79622 -0.00147 0.00000 -0.01288 -0.01314 0.78308 A53 1.16958 -0.00092 0.00000 -0.00626 -0.00636 1.16323 A54 0.90852 -0.00135 0.00000 -0.00947 -0.00960 0.89892 A55 2.25843 0.00072 0.00000 0.02245 0.02242 2.28085 A56 1.08486 0.00008 0.00000 0.00304 0.00310 1.08796 A57 1.56190 0.00150 0.00000 0.01674 0.01678 1.57868 A58 0.72383 0.00022 0.00000 0.00642 0.00641 0.73024 A59 1.32577 0.00200 0.00000 0.03308 0.03317 1.35894 A60 2.11605 -0.00047 0.00000 0.00170 0.00166 2.11770 A61 1.49100 0.00095 0.00000 0.01441 0.01456 1.50556 A62 1.35000 0.00208 0.00000 0.03203 0.03217 1.38216 A63 1.45182 -0.00074 0.00000 -0.00390 -0.00394 1.44788 A64 2.10474 0.00117 0.00000 0.02089 0.02093 2.12567 A65 2.03819 -0.00048 0.00000 -0.00522 -0.00544 2.03275 A66 2.11685 -0.00028 0.00000 -0.00275 -0.00378 2.11306 A67 2.10225 0.00010 0.00000 -0.00463 -0.00493 2.09732 A68 0.94751 -0.00129 0.00000 -0.00587 -0.00606 0.94145 A69 1.77800 -0.00162 0.00000 -0.02120 -0.02124 1.75676 A70 0.82743 -0.00118 0.00000 -0.01316 -0.01316 0.81427 A71 1.04682 -0.00115 0.00000 -0.00573 -0.00595 1.04087 A72 1.98426 -0.00181 0.00000 -0.02447 -0.02464 1.95962 A73 1.31428 0.00102 0.00000 0.02356 0.02352 1.33780 A74 1.98770 0.00019 0.00000 0.01449 0.01438 2.00207 A75 1.73594 0.00108 0.00000 0.02200 0.02202 1.75796 A76 1.87446 -0.00316 0.00000 -0.03966 -0.03977 1.83469 A77 2.07065 0.00030 0.00000 0.00229 0.00234 2.07299 A78 2.14496 -0.00069 0.00000 -0.00846 -0.00955 2.13541 A79 2.05131 -0.00019 0.00000 -0.00139 -0.00123 2.05007 A80 0.75586 -0.00017 0.00000 0.00137 0.00103 0.75689 A81 0.86137 -0.00056 0.00000 -0.00310 -0.00342 0.85795 A82 2.00634 0.00258 0.00000 0.03915 0.03898 2.04531 A83 1.45391 -0.00036 0.00000 -0.00219 -0.00205 1.45186 A84 1.39831 0.00111 0.00000 0.01899 0.01910 1.41740 A85 0.82769 -0.00005 0.00000 0.00361 0.00348 0.83116 A86 2.13310 -0.00035 0.00000 0.00008 0.00003 2.13313 A87 1.40384 0.00106 0.00000 0.01725 0.01730 1.42115 A88 2.16237 0.00087 0.00000 0.01969 0.01959 2.18195 A89 2.12064 0.00010 0.00000 -0.00405 -0.00450 2.11614 A90 2.11495 -0.00016 0.00000 -0.00301 -0.00419 2.11076 A91 2.03209 -0.00062 0.00000 -0.00397 -0.00432 2.02776 D1 0.14375 0.00325 0.00000 0.04869 0.04870 0.19245 D2 3.06997 -0.00026 0.00000 0.00451 0.00477 3.07474 D3 2.00479 0.00319 0.00000 0.06255 0.06244 2.06723 D4 1.63189 0.00364 0.00000 0.06747 0.06719 1.69908 D5 3.12364 -0.00039 0.00000 -0.02101 -0.02096 3.10268 D6 -0.23333 -0.00391 0.00000 -0.06519 -0.06489 -0.29822 D7 -1.29851 -0.00045 0.00000 -0.00714 -0.00722 -1.30572 D8 -1.67141 -0.00001 0.00000 -0.00222 -0.00247 -1.67387 D9 -2.16742 0.00038 0.00000 -0.00720 -0.00725 -2.17467 D10 0.75880 -0.00314 0.00000 -0.05139 -0.05118 0.70761 D11 -0.30638 0.00032 0.00000 0.00666 0.00649 -0.29989 D12 -0.67928 0.00076 0.00000 0.01158 0.01124 -0.66804 D13 -1.38482 -0.00084 0.00000 -0.01921 -0.01947 -1.40429 D14 1.54140 -0.00435 0.00000 -0.06339 -0.06340 1.47800 D15 0.47622 -0.00090 0.00000 -0.00534 -0.00573 0.47049 D16 0.10332 -0.00046 0.00000 -0.00043 -0.00098 0.10234 D17 -2.57520 -0.00009 0.00000 0.00150 0.00131 -2.57389 D18 -2.10702 -0.00079 0.00000 -0.00917 -0.00961 -2.11663 D19 -2.10253 0.00076 0.00000 0.01008 0.01006 -2.09247 D20 -1.63436 0.00005 0.00000 -0.00059 -0.00085 -1.63521 D21 -3.08421 0.00009 0.00000 0.00182 0.00171 -3.08250 D22 -2.61603 -0.00061 0.00000 -0.00885 -0.00921 -2.62524 D23 0.95455 -0.00081 0.00000 -0.01503 -0.01492 0.93963 D24 0.26487 0.00425 0.00000 0.06590 0.06567 0.33055 D25 -3.13157 0.00061 0.00000 0.00612 0.00593 -3.12564 D26 -1.44762 0.00307 0.00000 0.04612 0.04590 -1.40172 D27 -3.08870 0.00079 0.00000 0.02249 0.02250 -3.06620 D28 -0.20195 -0.00285 0.00000 -0.03729 -0.03725 -0.23920 D29 1.48199 -0.00039 0.00000 0.00272 0.00273 1.48472 D30 1.27844 0.00166 0.00000 0.02330 0.02305 1.30149 D31 -2.11800 -0.00198 0.00000 -0.03648 -0.03670 -2.15470 D32 -0.43406 0.00048 0.00000 0.00352 0.00328 -0.43078 D33 1.64401 0.00119 0.00000 0.01869 0.01885 1.66286 D34 -1.75243 -0.00245 0.00000 -0.04109 -0.04089 -1.79333 D35 -0.06849 0.00001 0.00000 -0.00108 -0.00092 -0.06940 D36 1.63971 -0.00007 0.00000 0.00027 0.00053 1.64024 D37 2.61381 0.00100 0.00000 0.01065 0.01108 2.62489 D38 2.07680 0.00102 0.00000 0.01233 0.01275 2.08955 D39 2.12251 -0.00080 0.00000 -0.00966 -0.00970 2.11280 D40 3.09660 0.00027 0.00000 0.00072 0.00085 3.09745 D41 2.55959 0.00029 0.00000 0.00240 0.00252 2.56211 D42 2.57292 -0.00047 0.00000 -0.00727 -0.00726 2.56567 D43 -2.73617 0.00060 0.00000 0.00311 0.00329 -2.73287 D44 3.01001 0.00061 0.00000 0.00479 0.00496 3.01497 D45 2.46713 0.00013 0.00000 -0.00220 -0.00217 2.46496 D46 3.13681 -0.00011 0.00000 -0.00189 -0.00188 3.13493 D47 -3.13050 -0.00018 0.00000 -0.00103 -0.00102 -3.13152 D48 -2.46082 -0.00042 0.00000 -0.00072 -0.00074 -2.46156 D49 1.78045 -0.00022 0.00000 -0.00734 -0.00734 1.77311 D50 2.45013 -0.00045 0.00000 -0.00704 -0.00705 2.44308 D51 1.55591 -0.00018 0.00000 -0.00963 -0.00942 1.54648 D52 2.58732 -0.00009 0.00000 -0.00758 -0.00765 2.57967 D53 2.11202 -0.00075 0.00000 -0.01489 -0.01512 2.09689 D54 -2.59476 -0.00091 0.00000 -0.01561 -0.01550 -2.61026 D55 -1.56335 -0.00082 0.00000 -0.01355 -0.01373 -1.57708 D56 -2.03865 -0.00147 0.00000 -0.02087 -0.02120 -2.05985 D57 -3.07691 0.00001 0.00000 0.00059 0.00060 -3.07631 D58 -2.04550 0.00010 0.00000 0.00265 0.00237 -2.04313 D59 -2.52080 -0.00056 0.00000 -0.00466 -0.00510 -2.52590 D60 2.72772 0.00000 0.00000 0.00318 0.00316 2.73088 D61 -2.52405 0.00009 0.00000 0.00523 0.00493 -2.51913 D62 -2.99935 -0.00056 0.00000 -0.00208 -0.00255 -3.00190 D63 -0.91049 -0.00019 0.00000 0.00552 0.00518 -0.90531 D64 -1.95352 -0.00153 0.00000 -0.02184 -0.02179 -1.97532 D65 -1.68904 -0.00020 0.00000 -0.00183 -0.00179 -1.69083 D66 -1.20704 -0.00027 0.00000 -0.00545 -0.00537 -1.21241 D67 -0.04054 -0.00027 0.00000 0.00571 0.00557 -0.03498 D68 -2.18570 0.00069 0.00000 0.01261 0.01265 -2.17305 D69 2.50749 0.00081 0.00000 0.00606 0.00644 2.51393 D70 2.98948 0.00073 0.00000 0.00244 0.00287 2.99235 D71 -2.12721 0.00074 0.00000 0.01360 0.01380 -2.11340 D72 2.01082 0.00170 0.00000 0.02050 0.02089 2.03171 D73 3.08722 0.00029 0.00000 -0.00023 -0.00012 3.08710 D74 -2.71397 0.00021 0.00000 -0.00385 -0.00370 -2.71767 D75 -1.54747 0.00022 0.00000 0.00731 0.00724 -1.54024 D76 2.59055 0.00118 0.00000 0.01421 0.01432 2.60488 D77 2.06549 -0.00005 0.00000 -0.00336 -0.00310 2.06240 D78 2.54749 -0.00013 0.00000 -0.00698 -0.00667 2.54082 D79 -2.56920 -0.00012 0.00000 0.00418 0.00426 -2.56493 D80 1.56883 0.00084 0.00000 0.01108 0.01135 1.58018 D81 0.31909 -0.00046 0.00000 -0.00665 -0.00650 0.31259 D82 0.69879 -0.00099 0.00000 -0.01289 -0.01254 0.68625 D83 2.19344 -0.00056 0.00000 0.00387 0.00388 2.19732 D84 -0.75034 0.00300 0.00000 0.04941 0.04923 -0.70111 D85 -0.84990 0.00056 0.00000 0.00067 0.00075 -0.84914 D86 -0.47020 0.00004 0.00000 -0.00557 -0.00529 -0.47548 D87 1.02445 0.00046 0.00000 0.01119 0.01113 1.03559 D88 -1.91933 0.00402 0.00000 0.05673 0.05648 -1.86285 D89 -0.44843 0.00076 0.00000 0.00451 0.00485 -0.44358 D90 -0.06873 0.00023 0.00000 -0.00173 -0.00119 -0.06992 D91 1.42592 0.00066 0.00000 0.01503 0.01523 1.44115 D92 -1.51786 0.00422 0.00000 0.06057 0.06058 -1.45728 D93 -2.08083 -0.00258 0.00000 -0.04981 -0.04971 -2.13053 D94 -1.70113 -0.00311 0.00000 -0.05605 -0.05575 -1.75687 D95 -0.20648 -0.00268 0.00000 -0.03928 -0.03933 -0.24581 D96 3.13293 0.00088 0.00000 0.00626 0.00602 3.13895 D97 1.31109 0.00066 0.00000 0.01075 0.01079 1.32188 D98 1.69079 0.00013 0.00000 0.00451 0.00475 1.69554 D99 -3.09774 0.00055 0.00000 0.02128 0.02117 -3.07657 D100 0.24166 0.00411 0.00000 0.06682 0.06651 0.30818 D101 0.46051 -0.00046 0.00000 -0.00323 -0.00312 0.45739 D102 -1.24503 -0.00181 0.00000 -0.02484 -0.02463 -1.26966 D103 2.09165 0.00251 0.00000 0.04425 0.04436 2.13601 D104 1.46983 -0.00303 0.00000 -0.04771 -0.04753 1.42230 D105 -0.23571 -0.00438 0.00000 -0.06932 -0.06904 -0.30474 D106 3.10097 -0.00007 0.00000 -0.00023 -0.00005 3.10092 D107 -1.47601 0.00043 0.00000 -0.00305 -0.00314 -1.47915 D108 3.10164 -0.00091 0.00000 -0.02466 -0.02465 3.07699 D109 0.15513 0.00340 0.00000 0.04443 0.04434 0.19947 Item Value Threshold Converged? Maximum Force 0.007669 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.065826 0.001800 NO RMS Displacement 0.013270 0.001200 NO Predicted change in Energy=-9.361620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081578 -0.230138 0.624761 2 1 0 -0.825928 -0.396089 1.168321 3 1 0 -0.019899 0.100304 -0.392779 4 6 0 1.298479 -0.175356 1.251633 5 1 0 1.365826 -0.477230 2.278779 6 6 0 2.480835 -0.039625 0.557064 7 1 0 2.488562 0.326218 -0.455026 8 1 0 3.420219 -0.014362 1.075991 9 6 0 2.498507 -2.178387 0.122331 10 1 0 3.399509 -2.075110 -0.448142 11 1 0 2.609643 -2.517958 1.136263 12 6 0 1.268630 -2.233476 -0.495164 13 1 0 1.195071 -1.945891 -1.525447 14 6 0 0.099619 -2.368319 0.208696 15 1 0 0.098612 -2.710797 1.228160 16 1 0 -0.849011 -2.371591 -0.292796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070778 0.000000 3 H 1.074652 1.825684 0.000000 4 C 1.369970 2.137468 2.125606 0.000000 5 H 2.108583 2.458350 3.064474 1.072703 0.000000 6 C 2.407761 3.381625 2.678703 1.377975 2.097390 7 H 2.696116 3.760695 2.519383 2.140224 3.062638 8 H 3.375899 4.264272 3.742305 2.135077 2.425176 9 C 3.144783 3.914404 3.435134 2.593747 2.971055 10 H 3.945087 4.825597 4.053128 3.303427 3.758349 11 H 3.447733 4.038131 4.013447 2.687051 2.648960 12 C 2.583929 3.245050 2.667831 2.699639 3.284602 13 H 2.967670 3.707116 2.635527 3.295097 4.081453 14 C 2.178360 2.380590 2.543650 2.708149 3.076482 15 H 2.553048 2.493237 3.247118 2.805120 2.774609 16 H 2.508730 2.457235 2.609155 3.438084 3.886786 6 7 8 9 10 6 C 0.000000 7 H 1.076209 0.000000 8 H 1.073484 1.824278 0.000000 9 C 2.182569 2.570309 2.538115 0.000000 10 H 2.449000 2.568317 2.563219 1.071405 0.000000 11 H 2.548371 3.261318 2.632235 1.075043 1.824923 12 C 2.718383 2.835820 3.467324 1.377292 2.137273 13 H 3.102240 2.825137 3.930594 2.113805 2.456997 14 C 3.348786 3.661708 4.161695 2.407945 3.377378 15 H 3.641500 4.215262 4.281005 2.695518 3.756330 16 H 4.153095 4.294634 5.065218 3.378689 4.261685 11 12 13 14 15 11 H 0.000000 12 C 2.130916 0.000000 13 H 3.068057 1.072193 0.000000 14 C 2.680111 1.371200 2.094209 0.000000 15 H 2.520101 2.136967 3.060989 1.075453 0.000000 16 H 3.745120 2.131767 2.424648 1.073035 1.823830 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 0.094483 -1.547070 0.254055 2 1 0 -0.404125 -2.349969 -0.249245 3 1 0 -0.018613 -1.503721 1.321859 4 6 0 1.038836 -0.777942 -0.373206 5 1 0 1.156125 -0.866332 -1.435807 6 6 0 1.632014 0.305772 0.237138 7 1 0 1.611513 0.417155 1.307372 8 1 0 2.358590 0.898119 -0.285908 9 6 0 -0.093494 1.552089 -0.245485 10 1 0 0.346209 2.389977 0.257024 11 1 0 0.017368 1.522283 -1.314381 12 6 0 -1.042949 0.769945 0.373966 13 1 0 -1.175566 0.861633 1.433968 14 6 0 -1.624839 -0.306185 -0.245337 15 1 0 -1.580635 -0.426382 -1.313138 16 1 0 -2.335174 -0.922415 0.271469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6084990 3.9339974 2.4914471 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 231.6517843510 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) = -231.599340100 A.U. after 14 cycles Convg = 0.2823D-08 -V/T = 2.0013 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 -0.003203437 -0.018123299 0.006286566 2 1 -0.001638443 0.010933374 0.003411542 3 1 -0.001635667 0.002519197 0.002769630 4 6 -0.002709995 0.032526449 0.009537922 5 1 -0.001811437 0.002993164 0.003231490 6 6 -0.003785687 -0.024022587 0.002890194 7 1 -0.000367095 0.000522556 0.002802553 8 1 -0.000444917 0.002948933 0.000205848 9 6 0.002339735 0.020168752 -0.006874603 10 1 0.001150984 -0.007276097 -0.001887442 11 1 0.001166827 -0.002046775 -0.002811418 12 6 0.005525690 -0.033658418 -0.008338241 13 1 0.001670100 -0.002766405 -0.003399548 14 6 0.002828528 0.021101931 -0.004260910 15 1 0.000537204 -0.001450560 -0.002721819 16 1 0.000377608 -0.004370214 -0.000841763 ------------------------------------------------------------------- Cartesian Forces: Max 0.033658418 RMS 0.009801861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005932046 RMS 0.001400354 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 --- -0.02661 0.00345 0.00362 0.00416 0.00729 Eigenvalues --- 0.00806 0.00899 0.00960 0.00970 0.01015 Eigenvalues --- 0.01080 0.01134 0.01167 0.01305 0.01365 Eigenvalues --- 0.01498 0.02150 0.02224 0.02530 0.02627 Eigenvalues --- 0.03687 0.04044 0.04540 0.05068 0.05764 Eigenvalues --- 0.06024 0.06263 0.07340 0.16612 0.21540 Eigenvalues --- 0.22998 0.24609 0.25509 0.26727 0.28133 Eigenvalues --- 0.29657 0.29970 0.31922 0.32184 0.32810 Eigenvalues --- 0.33106 0.34678 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R11 R27 1 -0.29941 0.27514 0.19069 -0.18329 0.18130 D2 R7 R24 R8 D96 1 0.17910 -0.17734 0.17116 -0.17100 0.15783 RFO step: Lambda0=1.043811089D-05 Lambda=-1.64932119D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.01331741 RMS(Int)= 0.00034388 Iteration 2 RMS(Cart)= 0.00015295 RMS(Int)= 0.00028324 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02348 -0.00041 0.00000 0.00138 0.00176 2.02524 R2 2.03080 -0.00002 0.00000 -0.00004 -0.00018 2.03062 R3 2.58887 -0.00017 0.00000 0.00629 0.00629 2.59515 R4 4.88292 0.00386 0.00000 0.05398 0.05400 4.93692 R5 5.60808 0.00477 0.00000 0.09082 0.09067 5.69876 R6 4.11650 -0.00132 0.00000 -0.05296 -0.05303 4.06348 R7 4.82456 -0.00197 0.00000 -0.05522 -0.05535 4.76921 R8 4.74081 0.00044 0.00000 -0.01068 -0.01091 4.72990 R9 4.49866 0.00347 0.00000 0.05044 0.05011 4.54878 R10 5.04147 0.00285 0.00000 0.04345 0.04364 5.08511 R11 4.80680 -0.00230 0.00000 -0.05704 -0.05737 4.74943 R12 2.02712 -0.00013 0.00000 0.00092 0.00110 2.02822 R13 2.60400 -0.00156 0.00000 0.00206 0.00297 2.60697 R14 4.90147 0.00331 0.00000 0.04994 0.04986 4.95134 R15 5.07779 0.00257 0.00000 0.03930 0.03945 5.11724 R16 5.10158 0.00593 0.00000 0.09325 0.09330 5.19487 R17 5.11766 0.00036 0.00000 -0.00642 -0.00651 5.11115 R18 5.30091 -0.00010 0.00000 -0.01340 -0.01306 5.28785 R19 5.61448 0.00443 0.00000 0.09095 0.09065 5.70513 R20 2.03374 0.00004 0.00000 -0.00076 -0.00066 2.03308 R21 2.02859 0.00004 0.00000 0.00108 0.00106 2.02965 R22 4.12446 -0.00206 0.00000 -0.05685 -0.05682 4.06764 R23 4.62794 0.00176 0.00000 0.01718 0.01708 4.64502 R24 4.81572 -0.00282 0.00000 -0.06007 -0.06030 4.75542 R25 5.13700 -0.00026 0.00000 -0.01005 -0.01006 5.12694 R26 4.85718 -0.00297 0.00000 -0.06742 -0.06740 4.78978 R27 4.79634 -0.00088 0.00000 -0.02792 -0.02803 4.76831 R28 2.02466 -0.00018 0.00000 0.00156 0.00164 2.02631 R29 2.03154 0.00003 0.00000 -0.00013 -0.00028 2.03126 R30 2.60270 -0.00071 0.00000 0.00251 0.00262 2.60532 R31 2.02615 -0.00011 0.00000 0.00116 0.00127 2.02743 R32 2.59119 -0.00106 0.00000 0.00568 0.00658 2.59777 R33 2.03231 0.00005 0.00000 -0.00017 -0.00012 2.03220 R34 2.02774 -0.00005 0.00000 0.00115 0.00126 2.02900 A1 2.03563 -0.00031 0.00000 -0.00496 -0.00547 2.03017 A2 2.12556 -0.00001 0.00000 -0.00452 -0.00601 2.11955 A3 2.08198 0.00184 0.00000 0.04678 0.04680 2.12878 A4 2.20955 0.00134 0.00000 0.03704 0.03706 2.24661 A5 1.30269 0.00232 0.00000 0.04665 0.04688 1.34957 A6 1.30673 0.00230 0.00000 0.04729 0.04753 1.35426 A7 2.10000 -0.00030 0.00000 -0.00499 -0.00543 2.09457 A8 1.07829 0.00004 0.00000 0.00441 0.00445 1.08274 A9 2.12138 -0.00041 0.00000 0.00035 0.00029 2.12167 A10 1.45165 -0.00041 0.00000 -0.00373 -0.00371 1.44794 A11 1.59217 0.00080 0.00000 0.01360 0.01358 1.60575 A12 2.13056 0.00068 0.00000 0.01771 0.01771 2.14827 A13 0.85800 -0.00042 0.00000 -0.00064 -0.00085 0.85715 A14 0.86332 -0.00072 0.00000 -0.00428 -0.00447 0.85885 A15 0.78275 -0.00107 0.00000 -0.01324 -0.01352 0.76922 A16 1.16689 -0.00076 0.00000 -0.00790 -0.00805 1.15884 A17 0.90291 -0.00095 0.00000 -0.01009 -0.01022 0.89269 A18 0.73701 0.00002 0.00000 0.00449 0.00442 0.74143 A19 2.07449 -0.00002 0.00000 -0.00107 -0.00101 2.07348 A20 2.13585 -0.00052 0.00000 -0.00825 -0.00929 2.12657 A21 1.75266 -0.00117 0.00000 -0.01878 -0.01874 1.73392 A22 1.95943 -0.00136 0.00000 -0.02287 -0.02293 1.93651 A23 2.04485 -0.00005 0.00000 0.00087 0.00122 2.04606 A24 1.33372 0.00103 0.00000 0.02859 0.02852 1.36224 A25 1.98856 0.00040 0.00000 0.02003 0.01992 2.00848 A26 1.74028 0.00098 0.00000 0.02551 0.02554 1.76582 A27 1.34950 0.00097 0.00000 0.02444 0.02452 1.37402 A28 1.83951 -0.00253 0.00000 -0.03977 -0.03983 1.79968 A29 2.03961 -0.00262 0.00000 -0.04272 -0.04282 1.99680 A30 0.94196 -0.00085 0.00000 -0.00485 -0.00499 0.93697 A31 1.04286 -0.00076 0.00000 -0.00477 -0.00491 1.03795 A32 0.81341 -0.00089 0.00000 -0.01205 -0.01204 0.80136 A33 1.03969 -0.00076 0.00000 -0.00501 -0.00513 1.03456 A34 0.95251 -0.00066 0.00000 -0.00428 -0.00442 0.94810 A35 0.79649 -0.00063 0.00000 -0.00595 -0.00612 0.79037 A36 2.11025 -0.00002 0.00000 -0.00467 -0.00494 2.10530 A37 2.10541 -0.00034 0.00000 -0.00485 -0.00578 2.09963 A38 2.03408 0.00245 0.00000 0.04257 0.04254 2.07663 A39 2.02675 -0.00045 0.00000 -0.00556 -0.00581 2.02095 A40 1.46444 -0.00048 0.00000 -0.00629 -0.00623 1.45821 A41 2.14596 -0.00036 0.00000 -0.00291 -0.00292 2.14304 A42 1.48422 -0.00039 0.00000 -0.00766 -0.00748 1.47674 A43 1.46029 0.00047 0.00000 0.01033 0.01038 1.47067 A44 1.43920 0.00045 0.00000 0.01117 0.01118 1.45038 A45 2.20972 0.00037 0.00000 0.01382 0.01371 2.22343 A46 0.74664 0.00001 0.00000 0.00306 0.00285 0.74949 A47 0.84681 -0.00032 0.00000 -0.00012 -0.00034 0.84647 A48 0.83072 0.00007 0.00000 0.00468 0.00459 0.83531 A49 0.85462 -0.00036 0.00000 0.00049 0.00031 0.85493 A50 0.85792 -0.00065 0.00000 -0.00307 -0.00325 0.85467 A51 2.14893 0.00124 0.00000 0.03138 0.03129 2.18023 A52 0.78308 -0.00109 0.00000 -0.01360 -0.01386 0.76922 A53 1.16323 -0.00067 0.00000 -0.00678 -0.00689 1.15634 A54 0.89892 -0.00091 0.00000 -0.00936 -0.00947 0.88945 A55 2.28085 0.00078 0.00000 0.02143 0.02141 2.30226 A56 1.08796 0.00013 0.00000 0.00423 0.00430 1.09227 A57 1.57868 0.00105 0.00000 0.01549 0.01552 1.59420 A58 0.73024 0.00022 0.00000 0.00642 0.00641 0.73665 A59 1.35894 0.00173 0.00000 0.03255 0.03264 1.39158 A60 2.11770 -0.00024 0.00000 0.00192 0.00187 2.11958 A61 1.50556 0.00081 0.00000 0.01423 0.01438 1.51994 A62 1.38216 0.00170 0.00000 0.03095 0.03109 1.41325 A63 1.44788 -0.00046 0.00000 -0.00377 -0.00380 1.44408 A64 2.12567 0.00100 0.00000 0.02042 0.02046 2.14614 A65 2.03275 -0.00040 0.00000 -0.00662 -0.00685 2.02590 A66 2.11306 -0.00020 0.00000 -0.00361 -0.00457 2.10849 A67 2.09732 -0.00013 0.00000 -0.00509 -0.00539 2.09193 A68 0.94145 -0.00081 0.00000 -0.00450 -0.00469 0.93677 A69 1.75676 -0.00126 0.00000 -0.01944 -0.01947 1.73729 A70 0.81427 -0.00086 0.00000 -0.01176 -0.01180 0.80247 A71 1.04087 -0.00073 0.00000 -0.00437 -0.00459 1.03628 A72 1.95962 -0.00145 0.00000 -0.02282 -0.02299 1.93663 A73 1.33780 0.00097 0.00000 0.02683 0.02678 1.36458 A74 2.00207 0.00035 0.00000 0.01803 0.01792 2.01999 A75 1.75796 0.00100 0.00000 0.02450 0.02452 1.78248 A76 1.83469 -0.00240 0.00000 -0.03922 -0.03929 1.79540 A77 2.07299 0.00015 0.00000 0.00109 0.00118 2.07417 A78 2.13541 -0.00056 0.00000 -0.00895 -0.01002 2.12539 A79 2.05007 -0.00015 0.00000 -0.00055 -0.00029 2.04978 A80 0.75689 -0.00016 0.00000 0.00153 0.00117 0.75806 A81 0.85795 -0.00039 0.00000 -0.00210 -0.00245 0.85551 A82 2.04531 0.00211 0.00000 0.03984 0.03963 2.08495 A83 1.45186 -0.00020 0.00000 -0.00123 -0.00105 1.45081 A84 1.41740 0.00093 0.00000 0.02010 0.02023 1.43763 A85 0.83116 0.00002 0.00000 0.00492 0.00479 0.83596 A86 2.13313 -0.00021 0.00000 0.00175 0.00173 2.13486 A87 1.42115 0.00088 0.00000 0.01781 0.01787 1.43901 A88 2.18195 0.00081 0.00000 0.02184 0.02175 2.20370 A89 2.11614 -0.00009 0.00000 -0.00628 -0.00679 2.10934 A90 2.11076 -0.00021 0.00000 -0.00430 -0.00558 2.10517 A91 2.02776 -0.00048 0.00000 -0.00513 -0.00554 2.02222 D1 0.19245 0.00259 0.00000 0.04747 0.04739 0.23984 D2 3.07474 -0.00009 0.00000 0.00925 0.00944 3.08418 D3 2.06723 0.00280 0.00000 0.06526 0.06508 2.13231 D4 1.69908 0.00310 0.00000 0.06939 0.06907 1.76815 D5 3.10268 -0.00063 0.00000 -0.02821 -0.02815 3.07453 D6 -0.29822 -0.00331 0.00000 -0.06643 -0.06610 -0.36431 D7 -1.30572 -0.00042 0.00000 -0.01042 -0.01046 -1.31618 D8 -1.67387 -0.00012 0.00000 -0.00629 -0.00647 -1.68034 D9 -2.17467 0.00006 0.00000 -0.01192 -0.01195 -2.18662 D10 0.70761 -0.00262 0.00000 -0.05014 -0.04990 0.65772 D11 -0.29989 0.00027 0.00000 0.00588 0.00574 -0.29415 D12 -0.66804 0.00057 0.00000 0.01001 0.00973 -0.65831 D13 -1.40429 -0.00092 0.00000 -0.02430 -0.02462 -1.42891 D14 1.47800 -0.00360 0.00000 -0.06252 -0.06257 1.41543 D15 0.47049 -0.00071 0.00000 -0.00651 -0.00693 0.46356 D16 0.10234 -0.00041 0.00000 -0.00237 -0.00294 0.09940 D17 -2.57389 -0.00007 0.00000 0.00167 0.00145 -2.57244 D18 -2.11663 -0.00075 0.00000 -0.00951 -0.00998 -2.12661 D19 -2.09247 0.00062 0.00000 0.00952 0.00949 -2.08298 D20 -1.63521 -0.00006 0.00000 -0.00166 -0.00194 -1.63715 D21 -3.08250 0.00006 0.00000 0.00094 0.00079 -3.08170 D22 -2.62524 -0.00062 0.00000 -0.01025 -0.01063 -2.63587 D23 0.93963 -0.00066 0.00000 -0.01447 -0.01442 0.92521 D24 0.33055 0.00351 0.00000 0.06433 0.06408 0.39463 D25 -3.12564 0.00041 0.00000 0.00673 0.00655 -3.11909 D26 -1.40172 0.00247 0.00000 0.04612 0.04593 -1.35579 D27 -3.06620 0.00088 0.00000 0.02648 0.02642 -3.03978 D28 -0.23920 -0.00222 0.00000 -0.03112 -0.03112 -0.27032 D29 1.48472 -0.00016 0.00000 0.00827 0.00827 1.49299 D30 1.30149 0.00133 0.00000 0.02053 0.02030 1.32179 D31 -2.15470 -0.00177 0.00000 -0.03707 -0.03723 -2.19193 D32 -0.43078 0.00029 0.00000 0.00232 0.00215 -0.42862 D33 1.66286 0.00103 0.00000 0.01756 0.01767 1.68053 D34 -1.79333 -0.00207 0.00000 -0.04004 -0.03986 -1.83319 D35 -0.06940 -0.00001 0.00000 -0.00065 -0.00048 -0.06988 D36 1.64024 0.00005 0.00000 0.00223 0.00248 1.64272 D37 2.62489 0.00082 0.00000 0.01246 0.01287 2.63776 D38 2.08955 0.00088 0.00000 0.01449 0.01490 2.10444 D39 2.11280 -0.00063 0.00000 -0.00991 -0.00995 2.10286 D40 3.09745 0.00015 0.00000 0.00033 0.00044 3.09789 D41 2.56211 0.00020 0.00000 0.00235 0.00247 2.56458 D42 2.56567 -0.00041 0.00000 -0.00744 -0.00743 2.55824 D43 -2.73287 0.00037 0.00000 0.00280 0.00296 -2.72991 D44 3.01497 0.00042 0.00000 0.00482 0.00499 3.01996 D45 2.46496 0.00001 0.00000 -0.00452 -0.00445 2.46051 D46 3.13493 -0.00009 0.00000 -0.00149 -0.00147 3.13346 D47 -3.13152 -0.00008 0.00000 -0.00157 -0.00154 -3.13307 D48 -2.46156 -0.00018 0.00000 0.00146 0.00144 -2.46012 D49 1.77311 -0.00024 0.00000 -0.00912 -0.00912 1.76399 D50 2.44308 -0.00033 0.00000 -0.00609 -0.00614 2.43694 D51 1.54648 -0.00023 0.00000 -0.01270 -0.01248 1.53401 D52 2.57967 -0.00025 0.00000 -0.01164 -0.01172 2.56794 D53 2.09689 -0.00075 0.00000 -0.01821 -0.01847 2.07842 D54 -2.61026 -0.00080 0.00000 -0.01557 -0.01549 -2.62575 D55 -1.57708 -0.00082 0.00000 -0.01451 -0.01474 -1.59182 D56 -2.05985 -0.00132 0.00000 -0.02108 -0.02149 -2.08134 D57 -3.07631 -0.00002 0.00000 -0.00027 -0.00023 -3.07654 D58 -2.04313 -0.00004 0.00000 0.00079 0.00052 -2.04261 D59 -2.52590 -0.00054 0.00000 -0.00578 -0.00623 -2.53213 D60 2.73088 0.00003 0.00000 0.00253 0.00254 2.73342 D61 -2.51913 0.00001 0.00000 0.00359 0.00330 -2.51583 D62 -3.00190 -0.00049 0.00000 -0.00298 -0.00345 -3.00535 D63 -0.90531 -0.00010 0.00000 0.00581 0.00545 -0.89986 D64 -1.97532 -0.00120 0.00000 -0.01968 -0.01966 -1.99498 D65 -1.69083 -0.00012 0.00000 -0.00178 -0.00176 -1.69259 D66 -1.21241 -0.00023 0.00000 -0.00529 -0.00522 -1.21763 D67 -0.03498 -0.00007 0.00000 0.00862 0.00849 -0.02648 D68 -2.17305 0.00061 0.00000 0.01398 0.01404 -2.15900 D69 2.51393 0.00066 0.00000 0.00717 0.00752 2.52145 D70 2.99235 0.00054 0.00000 0.00365 0.00407 2.99641 D71 -2.11340 0.00071 0.00000 0.01757 0.01777 -2.09563 D72 2.03171 0.00138 0.00000 0.02293 0.02333 2.05504 D73 3.08710 0.00018 0.00000 -0.00013 -0.00004 3.08705 D74 -2.71767 0.00006 0.00000 -0.00365 -0.00350 -2.72117 D75 -1.54024 0.00023 0.00000 0.01027 0.01021 -1.53002 D76 2.60488 0.00090 0.00000 0.01563 0.01576 2.62064 D77 2.06240 0.00003 0.00000 -0.00234 -0.00210 2.06030 D78 2.54082 -0.00009 0.00000 -0.00585 -0.00555 2.53526 D79 -2.56493 0.00008 0.00000 0.00807 0.00816 -2.55678 D80 1.58018 0.00075 0.00000 0.01342 0.01371 1.59389 D81 0.31259 -0.00033 0.00000 -0.00727 -0.00713 0.30546 D82 0.68625 -0.00069 0.00000 -0.01241 -0.01211 0.67414 D83 2.19732 -0.00023 0.00000 0.00825 0.00826 2.20558 D84 -0.70111 0.00249 0.00000 0.04896 0.04875 -0.65237 D85 -0.84914 0.00039 0.00000 0.00017 0.00025 -0.84889 D86 -0.47548 0.00002 0.00000 -0.00498 -0.00472 -0.48020 D87 1.03559 0.00049 0.00000 0.01569 0.01564 1.05123 D88 -1.86285 0.00320 0.00000 0.05639 0.05613 -1.80671 D89 -0.44358 0.00061 0.00000 0.00461 0.00497 -0.43861 D90 -0.06992 0.00024 0.00000 -0.00053 0.00000 -0.06992 D91 1.44115 0.00070 0.00000 0.02013 0.02037 1.46151 D92 -1.45728 0.00342 0.00000 0.06084 0.06086 -1.39643 D93 -2.13053 -0.00225 0.00000 -0.04880 -0.04868 -2.17921 D94 -1.75687 -0.00262 0.00000 -0.05394 -0.05365 -1.81052 D95 -0.24581 -0.00216 0.00000 -0.03328 -0.03329 -0.27909 D96 3.13895 0.00056 0.00000 0.00743 0.00720 -3.13704 D97 1.32188 0.00059 0.00000 0.01023 0.01025 1.33213 D98 1.69554 0.00023 0.00000 0.00508 0.00528 1.70082 D99 -3.07657 0.00069 0.00000 0.02575 0.02564 -3.05093 D100 0.30818 0.00341 0.00000 0.06645 0.06613 0.37431 D101 0.45739 -0.00027 0.00000 -0.00387 -0.00379 0.45360 D102 -1.26966 -0.00143 0.00000 -0.02607 -0.02580 -1.29545 D103 2.13601 0.00220 0.00000 0.04605 0.04612 2.18213 D104 1.42230 -0.00249 0.00000 -0.04778 -0.04765 1.37466 D105 -0.30474 -0.00365 0.00000 -0.06998 -0.06965 -0.37440 D106 3.10092 -0.00002 0.00000 0.00214 0.00226 3.10318 D107 -1.47915 0.00015 0.00000 -0.00782 -0.00792 -1.48706 D108 3.07699 -0.00100 0.00000 -0.03002 -0.02992 3.04707 D109 0.19947 0.00263 0.00000 0.04210 0.04199 0.24146 Item Value Threshold Converged? Maximum Force 0.005932 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.068900 0.001800 NO RMS Displacement 0.013327 0.001200 NO Predicted change in Energy=-7.598991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072664 -0.239786 0.637039 2 1 0 -0.837051 -0.364719 1.189648 3 1 0 -0.029107 0.096348 -0.378504 4 6 0 1.289200 -0.158060 1.268944 5 1 0 1.355193 -0.440770 2.302222 6 6 0 2.470989 -0.064241 0.563446 7 1 0 2.478106 0.304234 -0.447324 8 1 0 3.410230 -0.022407 1.082723 9 6 0 2.506480 -2.168176 0.110165 10 1 0 3.409584 -2.091043 -0.462747 11 1 0 2.616917 -2.513577 1.122045 12 6 0 1.279646 -2.251002 -0.513345 13 1 0 1.206146 -1.980663 -1.548990 14 6 0 0.109210 -2.345192 0.201471 15 1 0 0.110552 -2.695419 1.218234 16 1 0 -0.838510 -2.373337 -0.302383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071712 0.000000 3 H 1.074556 1.823309 0.000000 4 C 1.373296 2.137741 2.125263 0.000000 5 H 2.111424 2.459581 3.064486 1.073286 0.000000 6 C 2.405866 3.380169 2.676478 1.379549 2.100028 7 H 2.694059 3.757318 2.516758 2.138408 3.062020 8 H 3.374202 4.262395 3.738760 2.133507 2.425981 9 C 3.149563 3.949296 3.434540 2.620135 3.019024 10 H 3.971362 4.872834 4.076318 3.351299 3.819551 11 H 3.446532 4.068422 4.008092 2.707928 2.698388 12 C 2.612504 3.307363 2.690923 2.749009 3.348143 13 H 3.015652 3.779691 2.685118 3.357012 4.150339 14 C 2.150300 2.407109 2.513288 2.704703 3.097168 15 H 2.523759 2.516134 3.219168 2.798209 2.794209 16 H 2.502957 2.502140 2.600052 3.450170 3.915497 6 7 8 9 10 6 C 0.000000 7 H 1.075862 0.000000 8 H 1.074046 1.821152 0.000000 9 C 2.152502 2.534642 2.523283 0.000000 10 H 2.458040 2.570066 2.582195 1.072275 0.000000 11 H 2.516461 3.228351 2.614731 1.074895 1.821653 12 C 2.713061 2.823101 3.471809 1.378676 2.136536 13 H 3.120078 2.837659 3.952046 2.116323 2.459115 14 C 3.303295 3.612764 4.131424 2.405530 3.376129 15 H 3.594928 4.168611 4.248674 2.691891 3.751611 16 H 4.127271 4.265014 5.049474 3.376573 4.260483 11 12 13 14 15 11 H 0.000000 12 C 2.128789 0.000000 13 H 3.067360 1.072868 0.000000 14 C 2.676640 1.374683 2.097681 0.000000 15 H 2.514794 2.136037 3.060838 1.075392 0.000000 16 H 3.740139 2.132148 2.426694 1.073702 1.821189 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 0.217243 -1.536852 0.259500 2 1 0 -0.166357 -2.408295 -0.232439 3 1 0 0.087607 -1.495568 1.325408 4 6 0 1.123898 -0.708231 -0.354753 5 1 0 1.282997 -0.808635 -1.411422 6 6 0 1.572516 0.450906 0.243827 7 1 0 1.526312 0.569383 1.312147 8 1 0 2.266339 1.091525 -0.267827 9 6 0 -0.216596 1.540638 -0.250973 10 1 0 0.119153 2.433247 0.239228 11 1 0 -0.090995 1.511869 -1.318117 12 6 0 -1.126627 0.701427 0.355917 13 1 0 -1.300141 0.801577 1.409914 14 6 0 -1.566526 -0.450408 -0.251964 15 1 0 -1.499572 -0.571421 -1.318425 16 1 0 -2.248787 -1.108561 0.252207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869020 3.9533613 2.4852947 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 231.5342056947 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) = -231.606871421 A.U. after 14 cycles Convg = 0.1647D-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 -0.002912857 -0.016053032 0.005301378 2 1 -0.001099205 0.008656450 0.002364025 3 1 -0.001517126 0.002074583 0.002409873 4 6 -0.001666888 0.023351934 0.006086703 5 1 -0.001766793 0.003313150 0.002867326 6 6 -0.002521165 -0.019779309 0.002661395 7 1 -0.000272367 0.000372613 0.002397278 8 1 -0.000309514 0.002291479 -0.000129704 9 6 0.002417945 0.017153210 -0.005635319 10 1 0.000859974 -0.005665662 -0.001285355 11 1 0.001084762 -0.001651860 -0.002384887 12 6 0.003138171 -0.024361289 -0.004965830 13 1 0.001771594 -0.003044874 -0.002972528 14 6 0.002109977 0.017550095 -0.003949100 15 1 0.000344847 -0.000925656 -0.002397369 16 1 0.000338645 -0.003281832 -0.000367884 ------------------------------------------------------------------- Cartesian Forces: Max 0.024361289 RMS 0.007614158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004328650 RMS 0.001096755 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 --- -0.02650 0.00344 0.00363 0.00490 0.00732 Eigenvalues --- 0.00802 0.00902 0.00955 0.00972 0.01013 Eigenvalues --- 0.01078 0.01131 0.01163 0.01298 0.01366 Eigenvalues --- 0.01496 0.02140 0.02215 0.02508 0.02619 Eigenvalues --- 0.03652 0.04011 0.04503 0.05039 0.05704 Eigenvalues --- 0.05983 0.06219 0.07229 0.16530 0.21480 Eigenvalues --- 0.22904 0.24549 0.25352 0.26621 0.28088 Eigenvalues --- 0.29592 0.29920 0.31731 0.32077 0.32722 Eigenvalues --- 0.32970 0.34621 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R11 R27 1 -0.30025 0.27839 0.19240 -0.18302 0.18280 D2 R7 R24 R8 D96 1 0.17690 -0.17617 0.17349 -0.17156 0.15625 RFO step: Lambda0=8.610728901D-06 Lambda=-1.22193746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.01334128 RMS(Int)= 0.00034572 Iteration 2 RMS(Cart)= 0.00015246 RMS(Int)= 0.00028467 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02524 -0.00031 0.00000 0.00171 0.00210 2.02734 R2 2.03062 -0.00003 0.00000 -0.00016 -0.00028 2.03034 R3 2.59515 0.00014 0.00000 0.00723 0.00725 2.60240 R4 4.93692 0.00273 0.00000 0.04546 0.04546 4.98238 R5 5.69876 0.00369 0.00000 0.08982 0.08958 5.78833 R6 4.06348 -0.00136 0.00000 -0.05959 -0.05963 4.00384 R7 4.76921 -0.00179 0.00000 -0.06066 -0.06075 4.70846 R8 4.72990 0.00008 0.00000 -0.01656 -0.01678 4.71313 R9 4.54878 0.00249 0.00000 0.04266 0.04233 4.59111 R10 5.08511 0.00215 0.00000 0.04065 0.04080 5.12591 R11 4.74943 -0.00197 0.00000 -0.06072 -0.06100 4.68842 R12 2.02822 -0.00008 0.00000 0.00119 0.00144 2.02966 R13 2.60697 -0.00083 0.00000 0.00359 0.00449 2.61146 R14 4.95134 0.00238 0.00000 0.04267 0.04260 4.99394 R15 5.11724 0.00194 0.00000 0.03593 0.03607 5.15332 R16 5.19487 0.00433 0.00000 0.08425 0.08427 5.27915 R17 5.11115 0.00016 0.00000 -0.01042 -0.01053 5.10062 R18 5.28785 -0.00015 0.00000 -0.01498 -0.01463 5.27322 R19 5.70513 0.00349 0.00000 0.09135 0.09097 5.79610 R20 2.03308 -0.00004 0.00000 -0.00089 -0.00081 2.03228 R21 2.02965 0.00007 0.00000 0.00103 0.00103 2.03068 R22 4.06764 -0.00191 0.00000 -0.06155 -0.06150 4.00614 R23 4.64502 0.00117 0.00000 0.01194 0.01185 4.65687 R24 4.75542 -0.00235 0.00000 -0.06327 -0.06345 4.69197 R25 5.12694 -0.00020 0.00000 -0.01351 -0.01353 5.11342 R26 4.78978 -0.00254 0.00000 -0.07126 -0.07120 4.71858 R27 4.76831 -0.00088 0.00000 -0.03093 -0.03103 4.73728 R28 2.02631 -0.00008 0.00000 0.00170 0.00180 2.02810 R29 2.03126 -0.00001 0.00000 -0.00024 -0.00037 2.03089 R30 2.60532 -0.00007 0.00000 0.00407 0.00419 2.60951 R31 2.02743 -0.00004 0.00000 0.00140 0.00159 2.02901 R32 2.59777 -0.00070 0.00000 0.00634 0.00723 2.60501 R33 2.03220 -0.00004 0.00000 -0.00045 -0.00040 2.03179 R34 2.02900 -0.00002 0.00000 0.00119 0.00130 2.03031 A1 2.03017 -0.00032 0.00000 -0.00748 -0.00808 2.02209 A2 2.11955 -0.00008 0.00000 -0.00675 -0.00825 2.11130 A3 2.12878 0.00156 0.00000 0.04706 0.04712 2.17590 A4 2.24661 0.00115 0.00000 0.03713 0.03717 2.28378 A5 1.34957 0.00192 0.00000 0.04623 0.04649 1.39606 A6 1.35426 0.00186 0.00000 0.04691 0.04715 1.40141 A7 2.09457 -0.00029 0.00000 -0.00560 -0.00608 2.08849 A8 1.08274 0.00012 0.00000 0.00715 0.00720 1.08994 A9 2.12167 -0.00024 0.00000 0.00214 0.00209 2.12376 A10 1.44794 -0.00025 0.00000 -0.00292 -0.00289 1.44506 A11 1.60575 0.00057 0.00000 0.01260 0.01259 1.61833 A12 2.14827 0.00056 0.00000 0.01879 0.01877 2.16704 A13 0.85715 -0.00033 0.00000 -0.00024 -0.00044 0.85671 A14 0.85885 -0.00049 0.00000 -0.00316 -0.00335 0.85550 A15 0.76922 -0.00083 0.00000 -0.01371 -0.01401 0.75521 A16 1.15884 -0.00060 0.00000 -0.00789 -0.00805 1.15078 A17 0.89269 -0.00069 0.00000 -0.00950 -0.00965 0.88304 A18 0.74143 0.00004 0.00000 0.00494 0.00487 0.74630 A19 2.07348 -0.00005 0.00000 -0.00189 -0.00176 2.07172 A20 2.12657 -0.00039 0.00000 -0.00836 -0.00938 2.11719 A21 1.73392 -0.00081 0.00000 -0.01785 -0.01781 1.71611 A22 1.93651 -0.00100 0.00000 -0.02203 -0.02208 1.91443 A23 2.04606 -0.00005 0.00000 0.00211 0.00255 2.04861 A24 1.36224 0.00093 0.00000 0.03250 0.03243 1.39467 A25 2.00848 0.00048 0.00000 0.02461 0.02450 2.03298 A26 1.76582 0.00091 0.00000 0.02939 0.02942 1.79524 A27 1.37402 0.00091 0.00000 0.02826 0.02835 1.40238 A28 1.79968 -0.00188 0.00000 -0.03763 -0.03767 1.76201 A29 1.99680 -0.00201 0.00000 -0.04082 -0.04089 1.95591 A30 0.93697 -0.00051 0.00000 -0.00337 -0.00350 0.93347 A31 1.03795 -0.00049 0.00000 -0.00346 -0.00360 1.03435 A32 0.80136 -0.00059 0.00000 -0.01065 -0.01066 0.79070 A33 1.03456 -0.00046 0.00000 -0.00317 -0.00330 1.03125 A34 0.94810 -0.00041 0.00000 -0.00267 -0.00280 0.94529 A35 0.79037 -0.00050 0.00000 -0.00588 -0.00603 0.78434 A36 2.10530 -0.00013 0.00000 -0.00621 -0.00647 2.09883 A37 2.09963 -0.00024 0.00000 -0.00507 -0.00600 2.09363 A38 2.07663 0.00191 0.00000 0.04167 0.04162 2.11824 A39 2.02095 -0.00039 0.00000 -0.00664 -0.00690 2.01405 A40 1.45821 -0.00032 0.00000 -0.00611 -0.00602 1.45219 A41 2.14304 -0.00022 0.00000 -0.00236 -0.00235 2.14069 A42 1.47674 -0.00027 0.00000 -0.00696 -0.00675 1.46998 A43 1.47067 0.00036 0.00000 0.01087 0.01091 1.48158 A44 1.45038 0.00041 0.00000 0.01164 0.01163 1.46201 A45 2.22343 0.00042 0.00000 0.01518 0.01507 2.23850 A46 0.74949 0.00002 0.00000 0.00306 0.00286 0.75235 A47 0.84647 -0.00012 0.00000 0.00066 0.00045 0.84692 A48 0.83531 0.00012 0.00000 0.00541 0.00533 0.84064 A49 0.85493 -0.00023 0.00000 0.00080 0.00063 0.85556 A50 0.85467 -0.00039 0.00000 -0.00210 -0.00227 0.85240 A51 2.18023 0.00109 0.00000 0.03164 0.03159 2.21181 A52 0.76922 -0.00082 0.00000 -0.01423 -0.01451 0.75471 A53 1.15634 -0.00050 0.00000 -0.00704 -0.00716 1.14918 A54 0.88945 -0.00062 0.00000 -0.00903 -0.00914 0.88031 A55 2.30226 0.00070 0.00000 0.02139 0.02139 2.32365 A56 1.09227 0.00017 0.00000 0.00623 0.00632 1.09858 A57 1.59420 0.00071 0.00000 0.01427 0.01430 1.60850 A58 0.73665 0.00019 0.00000 0.00672 0.00670 0.74335 A59 1.39158 0.00141 0.00000 0.03222 0.03232 1.42390 A60 2.11958 -0.00010 0.00000 0.00291 0.00287 2.12245 A61 1.51994 0.00066 0.00000 0.01460 0.01474 1.53469 A62 1.41325 0.00133 0.00000 0.03061 0.03074 1.44399 A63 1.44408 -0.00027 0.00000 -0.00339 -0.00342 1.44066 A64 2.14614 0.00081 0.00000 0.02063 0.02064 2.16678 A65 2.02590 -0.00035 0.00000 -0.00813 -0.00840 2.01750 A66 2.10849 -0.00014 0.00000 -0.00477 -0.00572 2.10277 A67 2.09193 -0.00023 0.00000 -0.00557 -0.00588 2.08604 A68 0.93677 -0.00048 0.00000 -0.00303 -0.00320 0.93356 A69 1.73729 -0.00090 0.00000 -0.01817 -0.01820 1.71909 A70 0.80247 -0.00059 0.00000 -0.01052 -0.01058 0.79189 A71 1.03628 -0.00043 0.00000 -0.00279 -0.00301 1.03327 A72 1.93663 -0.00108 0.00000 -0.02172 -0.02187 1.91475 A73 1.36458 0.00087 0.00000 0.03055 0.03049 1.39507 A74 2.01999 0.00042 0.00000 0.02198 0.02188 2.04187 A75 1.78248 0.00089 0.00000 0.02734 0.02736 1.80984 A76 1.79540 -0.00176 0.00000 -0.03704 -0.03710 1.75830 A77 2.07417 0.00005 0.00000 -0.00041 -0.00026 2.07391 A78 2.12539 -0.00042 0.00000 -0.00879 -0.00982 2.11557 A79 2.04978 -0.00010 0.00000 0.00080 0.00116 2.05094 A80 0.75806 -0.00014 0.00000 0.00120 0.00084 0.75890 A81 0.85551 -0.00024 0.00000 -0.00154 -0.00188 0.85363 A82 2.08495 0.00165 0.00000 0.03898 0.03875 2.12370 A83 1.45081 -0.00007 0.00000 -0.00088 -0.00068 1.45013 A84 1.43763 0.00074 0.00000 0.02024 0.02037 1.45800 A85 0.83596 0.00008 0.00000 0.00557 0.00545 0.84140 A86 2.13486 -0.00010 0.00000 0.00240 0.00240 2.13726 A87 1.43901 0.00071 0.00000 0.01761 0.01767 1.45668 A88 2.20370 0.00073 0.00000 0.02256 0.02246 2.22616 A89 2.10934 -0.00021 0.00000 -0.00808 -0.00858 2.10077 A90 2.10517 -0.00021 0.00000 -0.00527 -0.00654 2.09863 A91 2.02222 -0.00039 0.00000 -0.00666 -0.00708 2.01514 D1 0.23984 0.00194 0.00000 0.04156 0.04142 0.28126 D2 3.08418 0.00004 0.00000 0.01011 0.01024 3.09442 D3 2.13231 0.00231 0.00000 0.06470 0.06446 2.19677 D4 1.76815 0.00249 0.00000 0.06800 0.06765 1.83580 D5 3.07453 -0.00077 0.00000 -0.03595 -0.03586 3.03867 D6 -0.36431 -0.00267 0.00000 -0.06739 -0.06704 -0.43135 D7 -1.31618 -0.00040 0.00000 -0.01281 -0.01282 -1.32900 D8 -1.68034 -0.00021 0.00000 -0.00950 -0.00963 -1.68997 D9 -2.18662 -0.00015 0.00000 -0.01739 -0.01740 -2.20402 D10 0.65772 -0.00205 0.00000 -0.04884 -0.04857 0.60914 D11 -0.29415 0.00021 0.00000 0.00575 0.00565 -0.28850 D12 -0.65831 0.00040 0.00000 0.00906 0.00883 -0.64948 D13 -1.42891 -0.00094 0.00000 -0.03076 -0.03111 -1.46003 D14 1.41543 -0.00284 0.00000 -0.06220 -0.06229 1.35314 D15 0.46356 -0.00057 0.00000 -0.00762 -0.00807 0.45549 D16 0.09940 -0.00038 0.00000 -0.00431 -0.00488 0.09452 D17 -2.57244 -0.00006 0.00000 0.00158 0.00135 -2.57109 D18 -2.12661 -0.00067 0.00000 -0.01071 -0.01117 -2.13778 D19 -2.08298 0.00048 0.00000 0.00865 0.00861 -2.07437 D20 -1.63715 -0.00014 0.00000 -0.00365 -0.00391 -1.64106 D21 -3.08170 0.00004 0.00000 0.00010 -0.00005 -3.08175 D22 -2.63587 -0.00057 0.00000 -0.01219 -0.01256 -2.64844 D23 0.92521 -0.00051 0.00000 -0.01293 -0.01292 0.91228 D24 0.39463 0.00276 0.00000 0.06328 0.06302 0.45765 D25 -3.11909 0.00027 0.00000 0.00591 0.00576 -3.11333 D26 -1.35579 0.00193 0.00000 0.04637 0.04625 -1.30954 D27 -3.03978 0.00089 0.00000 0.03169 0.03157 -3.00821 D28 -0.27032 -0.00161 0.00000 -0.02568 -0.02569 -0.29601 D29 1.49299 0.00006 0.00000 0.01478 0.01480 1.50779 D30 1.32179 0.00101 0.00000 0.01914 0.01891 1.34070 D31 -2.19193 -0.00149 0.00000 -0.03823 -0.03835 -2.23028 D32 -0.42862 0.00018 0.00000 0.00223 0.00214 -0.42649 D33 1.68053 0.00083 0.00000 0.01737 0.01742 1.69796 D34 -1.83319 -0.00166 0.00000 -0.04000 -0.03984 -1.87303 D35 -0.06988 0.00000 0.00000 0.00046 0.00065 -0.06923 D36 1.64272 0.00014 0.00000 0.00404 0.00428 1.64701 D37 2.63776 0.00069 0.00000 0.01411 0.01450 2.65225 D38 2.10444 0.00076 0.00000 0.01555 0.01595 2.12039 D39 2.10286 -0.00048 0.00000 -0.00976 -0.00979 2.09306 D40 3.09789 0.00008 0.00000 0.00031 0.00042 3.09831 D41 2.56458 0.00014 0.00000 0.00175 0.00187 2.56645 D42 2.55824 -0.00034 0.00000 -0.00749 -0.00747 2.55076 D43 -2.72991 0.00022 0.00000 0.00258 0.00274 -2.72718 D44 3.01996 0.00028 0.00000 0.00402 0.00419 3.02415 D45 2.46051 -0.00009 0.00000 -0.00660 -0.00651 2.45400 D46 3.13346 -0.00006 0.00000 -0.00082 -0.00080 3.13266 D47 -3.13307 -0.00005 0.00000 -0.00155 -0.00151 -3.13457 D48 -2.46012 -0.00002 0.00000 0.00424 0.00420 -2.45591 D49 1.76399 -0.00027 0.00000 -0.01073 -0.01074 1.75325 D50 2.43694 -0.00024 0.00000 -0.00495 -0.00503 2.43191 D51 1.53401 -0.00026 0.00000 -0.01612 -0.01592 1.51809 D52 2.56794 -0.00036 0.00000 -0.01622 -0.01633 2.55161 D53 2.07842 -0.00072 0.00000 -0.02203 -0.02232 2.05610 D54 -2.62575 -0.00066 0.00000 -0.01633 -0.01628 -2.64203 D55 -1.59182 -0.00076 0.00000 -0.01643 -0.01668 -1.60850 D56 -2.08134 -0.00112 0.00000 -0.02224 -0.02268 -2.10402 D57 -3.07654 -0.00003 0.00000 -0.00101 -0.00095 -3.07749 D58 -2.04261 -0.00013 0.00000 -0.00111 -0.00135 -2.04397 D59 -2.53213 -0.00050 0.00000 -0.00692 -0.00735 -2.53948 D60 2.73342 0.00004 0.00000 0.00193 0.00197 2.73539 D61 -2.51583 -0.00006 0.00000 0.00183 0.00156 -2.51427 D62 -3.00535 -0.00042 0.00000 -0.00399 -0.00444 -3.00979 D63 -0.89986 -0.00005 0.00000 0.00500 0.00464 -0.89522 D64 -1.99498 -0.00088 0.00000 -0.01703 -0.01705 -2.01203 D65 -1.69259 -0.00006 0.00000 -0.00157 -0.00158 -1.69417 D66 -1.21763 -0.00018 0.00000 -0.00509 -0.00503 -1.22266 D67 -0.02648 0.00007 0.00000 0.01210 0.01198 -0.01450 D68 -2.15900 0.00053 0.00000 0.01487 0.01493 -2.14407 D69 2.52145 0.00054 0.00000 0.00805 0.00839 2.52984 D70 2.99641 0.00042 0.00000 0.00453 0.00493 3.00135 D71 -2.09563 0.00067 0.00000 0.02172 0.02195 -2.07368 D72 2.05504 0.00113 0.00000 0.02449 0.02490 2.07994 D73 3.08705 0.00012 0.00000 0.00048 0.00054 3.08759 D74 -2.72117 0.00001 0.00000 -0.00304 -0.00291 -2.72408 D75 -1.53002 0.00025 0.00000 0.01415 0.01410 -1.51592 D76 2.62064 0.00071 0.00000 0.01692 0.01705 2.63769 D77 2.06030 0.00009 0.00000 -0.00093 -0.00071 2.05959 D78 2.53526 -0.00003 0.00000 -0.00445 -0.00417 2.53110 D79 -2.55678 0.00022 0.00000 0.01273 0.01285 -2.54393 D80 1.59389 0.00068 0.00000 0.01550 0.01580 1.60969 D81 0.30546 -0.00025 0.00000 -0.00760 -0.00750 0.29795 D82 0.67414 -0.00048 0.00000 -0.01179 -0.01154 0.66260 D83 2.20558 0.00000 0.00000 0.01300 0.01299 2.21857 D84 -0.65237 0.00195 0.00000 0.04724 0.04701 -0.60535 D85 -0.84889 0.00027 0.00000 -0.00031 -0.00023 -0.84912 D86 -0.48020 0.00003 0.00000 -0.00450 -0.00427 -0.48447 D87 1.05123 0.00051 0.00000 0.02029 0.02027 1.07150 D88 -1.80671 0.00246 0.00000 0.05453 0.05428 -1.75243 D89 -0.43861 0.00049 0.00000 0.00526 0.00564 -0.43297 D90 -0.06992 0.00025 0.00000 0.00107 0.00160 -0.06832 D91 1.46151 0.00073 0.00000 0.02586 0.02613 1.48765 D92 -1.39643 0.00268 0.00000 0.06010 0.06015 -1.33628 D93 -2.17921 -0.00184 0.00000 -0.04845 -0.04831 -2.22753 D94 -1.81052 -0.00207 0.00000 -0.05264 -0.05235 -1.86288 D95 -0.27909 -0.00159 0.00000 -0.02785 -0.02781 -0.30691 D96 -3.13704 0.00036 0.00000 0.00639 0.00620 -3.13083 D97 1.33213 0.00050 0.00000 0.01101 0.01101 1.34314 D98 1.70082 0.00027 0.00000 0.00682 0.00697 1.70779 D99 -3.05093 0.00075 0.00000 0.03161 0.03151 -3.01942 D100 0.37431 0.00270 0.00000 0.06585 0.06553 0.43984 D101 0.45360 -0.00017 0.00000 -0.00438 -0.00435 0.44925 D102 -1.29545 -0.00109 0.00000 -0.02532 -0.02501 -1.32046 D103 2.18213 0.00182 0.00000 0.04608 0.04610 2.22824 D104 1.37466 -0.00196 0.00000 -0.04791 -0.04784 1.32682 D105 -0.37440 -0.00289 0.00000 -0.06884 -0.06850 -0.44290 D106 3.10318 0.00003 0.00000 0.00255 0.00262 3.10580 D107 -1.48706 -0.00006 0.00000 -0.01396 -0.01406 -1.50112 D108 3.04707 -0.00099 0.00000 -0.03490 -0.03472 3.01235 D109 0.24146 0.00193 0.00000 0.03650 0.03639 0.27786 Item Value Threshold Converged? Maximum Force 0.004329 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.073657 0.001800 NO RMS Displacement 0.013347 0.001200 NO Predicted change in Energy=-5.829310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063865 -0.252090 0.649243 2 1 0 -0.846622 -0.335900 1.210436 3 1 0 -0.039776 0.091903 -0.363318 4 6 0 1.280605 -0.142886 1.284937 5 1 0 1.344045 -0.401792 2.325382 6 6 0 2.462074 -0.090068 0.570049 7 1 0 2.468654 0.281825 -0.439015 8 1 0 3.401134 -0.031041 1.089109 9 6 0 2.514380 -2.156209 0.098314 10 1 0 3.418831 -2.105201 -0.477170 11 1 0 2.625483 -2.508568 1.107511 12 6 0 1.289672 -2.266597 -0.529998 13 1 0 1.218044 -2.017454 -1.571942 14 6 0 0.117720 -2.320605 0.193815 15 1 0 0.120863 -2.679748 1.207231 16 1 0 -0.828719 -2.373377 -0.311939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072823 0.000000 3 H 1.074407 1.819538 0.000000 4 C 1.377131 2.137265 2.124918 0.000000 5 H 2.114406 2.458957 3.063952 1.074049 0.000000 6 C 2.404980 3.379053 2.676479 1.381927 2.104365 7 H 2.693024 3.754108 2.516748 2.136317 3.061693 8 H 3.373382 4.260410 3.736913 2.132487 2.428465 9 C 3.151860 3.980789 3.433778 2.642678 3.067164 10 H 3.994825 4.916557 4.099048 3.395249 3.880803 11 H 3.444356 4.097145 4.003672 2.727018 2.750236 12 C 2.636561 3.364589 2.712515 2.793604 3.410814 13 H 3.063054 3.851246 2.737201 3.417554 4.220826 14 C 2.118742 2.429512 2.481007 2.699131 3.119182 15 H 2.491610 2.535677 3.189745 2.790467 2.817005 16 H 2.494080 2.543474 2.588953 3.460397 3.945062 6 7 8 9 10 6 C 0.000000 7 H 1.075434 0.000000 8 H 1.074589 1.817296 0.000000 9 C 2.119956 2.496963 2.506860 0.000000 10 H 2.464308 2.569472 2.599170 1.073227 0.000000 11 H 2.482883 3.194155 2.596173 1.074699 1.817504 12 C 2.705903 2.809400 3.475268 1.380895 2.135921 13 H 3.138559 2.852057 3.974029 2.118843 2.459612 14 C 3.257736 3.563706 4.101763 2.404189 3.375493 15 H 3.548762 4.122276 4.217793 2.689370 3.747520 16 H 4.101307 4.235435 5.033997 3.375171 4.259214 11 12 13 14 15 11 H 0.000000 12 C 2.127058 0.000000 13 H 3.066194 1.073708 0.000000 14 C 2.675639 1.378512 2.102501 0.000000 15 H 2.512442 2.134192 3.060432 1.075178 0.000000 16 H 3.736927 2.132260 2.429717 1.074392 1.817539 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 0.388716 -1.503738 0.262648 2 1 0 0.159853 -2.436009 -0.216352 3 1 0 0.242487 -1.475310 1.326679 4 6 0 1.223275 -0.585907 -0.335337 5 1 0 1.434011 -0.686628 -1.383682 6 6 0 1.479105 0.639811 0.249376 7 1 0 1.402639 0.758061 1.315550 8 1 0 2.113219 1.350070 -0.248792 9 6 0 -0.388742 1.506612 -0.254625 10 1 0 -0.194965 2.448016 0.222893 11 1 0 -0.247650 1.488629 -1.319871 12 6 0 -1.224729 0.580189 0.336762 13 1 0 -1.447482 0.677164 1.382623 14 6 0 -1.474207 -0.638589 -0.257069 15 1 0 -1.381529 -0.753397 -1.322074 16 1 0 -2.101086 -1.360857 0.232493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779674 3.9719071 2.4806869 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 231.4967667231 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) = -231.612627346 A.U. after 14 cycles Convg = 0.2564D-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 -0.002425639 -0.012886610 0.004186804 2 1 -0.000614360 0.006183418 0.001435572 3 1 -0.001329873 0.001639119 0.001923572 4 6 -0.000535173 0.015131020 0.003146867 5 1 -0.001549364 0.003295904 0.002220413 6 6 -0.001667416 -0.015073551 0.002449740 7 1 -0.000175164 0.000324316 0.001913056 8 1 -0.000174653 0.001650006 -0.000334991 9 6 0.001993129 0.013306017 -0.004328114 10 1 0.000566127 -0.003950315 -0.000789863 11 1 0.000963564 -0.001309756 -0.001882055 12 6 0.001477114 -0.015940618 -0.002271625 13 1 0.001682708 -0.003020109 -0.002301633 14 6 0.001372510 0.013435886 -0.003434578 15 1 0.000140947 -0.000541167 -0.001915891 16 1 0.000275541 -0.002243560 -0.000017274 ------------------------------------------------------------------- Cartesian Forces: Max 0.015940618 RMS 0.005482498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002854190 RMS 0.000798877 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 --- -0.02637 0.00343 0.00363 0.00554 0.00732 Eigenvalues --- 0.00797 0.00903 0.00948 0.00979 0.01011 Eigenvalues --- 0.01075 0.01128 0.01159 0.01290 0.01368 Eigenvalues --- 0.01497 0.02129 0.02212 0.02484 0.02615 Eigenvalues --- 0.03612 0.03974 0.04461 0.05008 0.05637 Eigenvalues --- 0.05939 0.06171 0.07103 0.16433 0.21408 Eigenvalues --- 0.22792 0.24480 0.25177 0.26505 0.28037 Eigenvalues --- 0.29512 0.29855 0.31494 0.31948 0.32622 Eigenvalues --- 0.32815 0.34553 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R27 R11 1 -0.30184 0.28072 0.19310 0.18374 -0.18360 R7 R24 D2 R8 D96 1 -0.17587 0.17498 0.17452 -0.17230 0.15449 RFO step: Lambda0=3.073045795D-06 Lambda=-8.00547395D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.01340045 RMS(Int)= 0.00034090 Iteration 2 RMS(Cart)= 0.00014945 RMS(Int)= 0.00028144 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02734 -0.00024 0.00000 0.00193 0.00231 2.02965 R2 2.03034 -0.00001 0.00000 -0.00021 -0.00031 2.03003 R3 2.60240 0.00032 0.00000 0.00789 0.00793 2.61033 R4 4.98238 0.00174 0.00000 0.03685 0.03685 5.01923 R5 5.78833 0.00262 0.00000 0.09009 0.08973 5.87806 R6 4.00384 -0.00122 0.00000 -0.06415 -0.06415 3.93969 R7 4.70846 -0.00148 0.00000 -0.06518 -0.06524 4.64322 R8 4.71313 -0.00014 0.00000 -0.02114 -0.02132 4.69181 R9 4.59111 0.00160 0.00000 0.03400 0.03371 4.62482 R10 5.12591 0.00151 0.00000 0.03845 0.03857 5.16448 R11 4.68842 -0.00154 0.00000 -0.06265 -0.06286 4.62556 R12 2.02966 -0.00010 0.00000 0.00138 0.00172 2.03138 R13 2.61146 -0.00047 0.00000 0.00466 0.00557 2.61703 R14 4.99394 0.00151 0.00000 0.03362 0.03356 5.02750 R15 5.15332 0.00135 0.00000 0.03288 0.03300 5.18631 R16 5.27915 0.00285 0.00000 0.07370 0.07369 5.35284 R17 5.10062 0.00005 0.00000 -0.01336 -0.01349 5.08713 R18 5.27322 -0.00012 0.00000 -0.01555 -0.01521 5.25800 R19 5.79610 0.00249 0.00000 0.09123 0.09074 5.88684 R20 2.03228 -0.00007 0.00000 -0.00097 -0.00092 2.03135 R21 2.03068 0.00007 0.00000 0.00098 0.00099 2.03167 R22 4.00614 -0.00158 0.00000 -0.06723 -0.06716 3.93898 R23 4.65687 0.00068 0.00000 0.00443 0.00437 4.66123 R24 4.69197 -0.00179 0.00000 -0.06595 -0.06608 4.62588 R25 5.11342 -0.00018 0.00000 -0.01739 -0.01744 5.09598 R26 4.71858 -0.00198 0.00000 -0.07438 -0.07427 4.64430 R27 4.73728 -0.00076 0.00000 -0.03416 -0.03426 4.70302 R28 2.02810 -0.00003 0.00000 0.00177 0.00186 2.02997 R29 2.03089 -0.00002 0.00000 -0.00030 -0.00041 2.03047 R30 2.60951 0.00020 0.00000 0.00537 0.00551 2.61503 R31 2.02901 -0.00005 0.00000 0.00156 0.00184 2.03085 R32 2.60501 -0.00040 0.00000 0.00683 0.00770 2.61271 R33 2.03179 -0.00008 0.00000 -0.00056 -0.00052 2.03127 R34 2.03031 -0.00002 0.00000 0.00112 0.00123 2.03153 A1 2.02209 -0.00031 0.00000 -0.01018 -0.01084 2.01126 A2 2.11130 -0.00009 0.00000 -0.00875 -0.01016 2.10114 A3 2.17590 0.00120 0.00000 0.04595 0.04605 2.22196 A4 2.28378 0.00089 0.00000 0.03597 0.03602 2.31980 A5 1.39606 0.00144 0.00000 0.04408 0.04436 1.44042 A6 1.40141 0.00137 0.00000 0.04550 0.04573 1.44714 A7 2.08849 -0.00027 0.00000 -0.00601 -0.00651 2.08198 A8 1.08994 0.00018 0.00000 0.01052 0.01058 1.10052 A9 2.12376 -0.00011 0.00000 0.00378 0.00375 2.12751 A10 1.44506 -0.00013 0.00000 -0.00246 -0.00241 1.44264 A11 1.61833 0.00034 0.00000 0.01100 0.01101 1.62934 A12 2.16704 0.00042 0.00000 0.01945 0.01940 2.18644 A13 0.85671 -0.00023 0.00000 0.00025 0.00006 0.85677 A14 0.85550 -0.00030 0.00000 -0.00211 -0.00229 0.85321 A15 0.75521 -0.00061 0.00000 -0.01457 -0.01489 0.74031 A16 1.15078 -0.00044 0.00000 -0.00821 -0.00838 1.14241 A17 0.88304 -0.00046 0.00000 -0.00924 -0.00937 0.87367 A18 0.74630 0.00004 0.00000 0.00520 0.00514 0.75144 A19 2.07172 -0.00007 0.00000 -0.00260 -0.00239 2.06933 A20 2.11719 -0.00024 0.00000 -0.00776 -0.00875 2.10843 A21 1.71611 -0.00052 0.00000 -0.01631 -0.01626 1.69985 A22 1.91443 -0.00068 0.00000 -0.02056 -0.02059 1.89383 A23 2.04861 -0.00003 0.00000 0.00360 0.00413 2.05274 A24 1.39467 0.00077 0.00000 0.03730 0.03722 1.43189 A25 2.03298 0.00049 0.00000 0.03019 0.03011 2.06309 A26 1.79524 0.00078 0.00000 0.03413 0.03414 1.82938 A27 1.40238 0.00079 0.00000 0.03302 0.03312 1.43550 A28 1.76201 -0.00127 0.00000 -0.03502 -0.03503 1.72699 A29 1.95591 -0.00139 0.00000 -0.03824 -0.03829 1.91762 A30 0.93347 -0.00026 0.00000 -0.00171 -0.00183 0.93163 A31 1.03435 -0.00028 0.00000 -0.00170 -0.00182 1.03253 A32 0.79070 -0.00037 0.00000 -0.00919 -0.00922 0.78149 A33 1.03125 -0.00024 0.00000 -0.00114 -0.00127 1.02998 A34 0.94529 -0.00023 0.00000 -0.00053 -0.00065 0.94465 A35 0.78434 -0.00036 0.00000 -0.00559 -0.00570 0.77863 A36 2.09883 -0.00017 0.00000 -0.00790 -0.00818 2.09065 A37 2.09363 -0.00016 0.00000 -0.00527 -0.00624 2.08739 A38 2.11824 0.00138 0.00000 0.04063 0.04055 2.15880 A39 2.01405 -0.00034 0.00000 -0.00798 -0.00827 2.00578 A40 1.45219 -0.00019 0.00000 -0.00545 -0.00535 1.44684 A41 2.14069 -0.00012 0.00000 -0.00101 -0.00098 2.13971 A42 1.46998 -0.00015 0.00000 -0.00530 -0.00507 1.46491 A43 1.48158 0.00026 0.00000 0.01192 0.01195 1.49353 A44 1.46201 0.00033 0.00000 0.01221 0.01219 1.47421 A45 2.23850 0.00039 0.00000 0.01690 0.01680 2.25530 A46 0.75235 0.00001 0.00000 0.00319 0.00298 0.75533 A47 0.84692 -0.00001 0.00000 0.00151 0.00132 0.84824 A48 0.84064 0.00012 0.00000 0.00618 0.00611 0.84675 A49 0.85556 -0.00015 0.00000 0.00118 0.00102 0.85659 A50 0.85240 -0.00022 0.00000 -0.00099 -0.00115 0.85125 A51 2.21181 0.00084 0.00000 0.03134 0.03132 2.24313 A52 0.75471 -0.00061 0.00000 -0.01504 -0.01534 0.73938 A53 1.14918 -0.00037 0.00000 -0.00754 -0.00768 1.14150 A54 0.88031 -0.00042 0.00000 -0.00881 -0.00891 0.87139 A55 2.32365 0.00053 0.00000 0.02086 0.02088 2.34454 A56 1.09858 0.00021 0.00000 0.00941 0.00952 1.10810 A57 1.60850 0.00044 0.00000 0.01313 0.01315 1.62165 A58 0.74335 0.00014 0.00000 0.00694 0.00691 0.75026 A59 1.42390 0.00105 0.00000 0.03100 0.03111 1.45502 A60 2.12245 -0.00001 0.00000 0.00456 0.00453 2.12698 A61 1.53469 0.00050 0.00000 0.01538 0.01550 1.55018 A62 1.44399 0.00096 0.00000 0.02982 0.02996 1.47395 A63 1.44066 -0.00014 0.00000 -0.00256 -0.00259 1.43807 A64 2.16678 0.00059 0.00000 0.02109 0.02106 2.18784 A65 2.01750 -0.00031 0.00000 -0.00982 -0.01015 2.00735 A66 2.10277 -0.00009 0.00000 -0.00618 -0.00709 2.09569 A67 2.08604 -0.00025 0.00000 -0.00584 -0.00618 2.07987 A68 0.93356 -0.00024 0.00000 -0.00144 -0.00160 0.93196 A69 1.71909 -0.00058 0.00000 -0.01701 -0.01701 1.70208 A70 0.79189 -0.00037 0.00000 -0.00924 -0.00930 0.78259 A71 1.03327 -0.00021 0.00000 -0.00096 -0.00117 1.03210 A72 1.91475 -0.00073 0.00000 -0.02062 -0.02074 1.89401 A73 1.39507 0.00073 0.00000 0.03529 0.03522 1.43029 A74 2.04187 0.00042 0.00000 0.02693 0.02685 2.06871 A75 1.80984 0.00074 0.00000 0.03092 0.03093 1.84077 A76 1.75830 -0.00119 0.00000 -0.03385 -0.03389 1.72441 A77 2.07391 -0.00001 0.00000 -0.00199 -0.00175 2.07216 A78 2.11557 -0.00026 0.00000 -0.00788 -0.00889 2.10668 A79 2.05094 -0.00007 0.00000 0.00249 0.00294 2.05389 A80 0.75890 -0.00011 0.00000 0.00080 0.00045 0.75936 A81 0.85363 -0.00012 0.00000 -0.00105 -0.00136 0.85227 A82 2.12370 0.00118 0.00000 0.03738 0.03714 2.16084 A83 1.45013 0.00000 0.00000 -0.00153 -0.00133 1.44880 A84 1.45800 0.00054 0.00000 0.02035 0.02045 1.47846 A85 0.84140 0.00010 0.00000 0.00602 0.00590 0.84730 A86 2.13726 -0.00003 0.00000 0.00224 0.00223 2.13949 A87 1.45668 0.00053 0.00000 0.01689 0.01694 1.47362 A88 2.22616 0.00060 0.00000 0.02281 0.02272 2.24888 A89 2.10077 -0.00027 0.00000 -0.00937 -0.00982 2.09095 A90 2.09863 -0.00015 0.00000 -0.00586 -0.00706 2.09157 A91 2.01514 -0.00032 0.00000 -0.00836 -0.00877 2.00636 D1 0.28126 0.00129 0.00000 0.03212 0.03192 0.31317 D2 3.09442 0.00009 0.00000 0.00923 0.00927 3.10369 D3 2.19677 0.00172 0.00000 0.06208 0.06180 2.25857 D4 1.83580 0.00182 0.00000 0.06454 0.06417 1.89997 D5 3.03867 -0.00078 0.00000 -0.04503 -0.04492 2.99375 D6 -0.43135 -0.00198 0.00000 -0.06792 -0.06757 -0.49892 D7 -1.32900 -0.00035 0.00000 -0.01507 -0.01504 -1.34404 D8 -1.68997 -0.00025 0.00000 -0.01261 -0.01267 -1.70264 D9 -2.20402 -0.00027 0.00000 -0.02395 -0.02392 -2.22794 D10 0.60914 -0.00147 0.00000 -0.04683 -0.04656 0.56258 D11 -0.28850 0.00016 0.00000 0.00601 0.00596 -0.28254 D12 -0.64948 0.00025 0.00000 0.00848 0.00834 -0.64114 D13 -1.46003 -0.00088 0.00000 -0.03921 -0.03959 -1.49962 D14 1.35314 -0.00207 0.00000 -0.06210 -0.06224 1.29090 D15 0.45549 -0.00044 0.00000 -0.00925 -0.00971 0.44578 D16 0.09452 -0.00035 0.00000 -0.00679 -0.00734 0.08717 D17 -2.57109 -0.00004 0.00000 0.00202 0.00178 -2.56930 D18 -2.13778 -0.00055 0.00000 -0.01153 -0.01196 -2.14974 D19 -2.07437 0.00033 0.00000 0.00712 0.00706 -2.06731 D20 -1.64106 -0.00017 0.00000 -0.00643 -0.00668 -1.64774 D21 -3.08175 0.00003 0.00000 -0.00109 -0.00124 -3.08298 D22 -2.64844 -0.00048 0.00000 -0.01464 -0.01498 -2.66341 D23 0.91228 -0.00034 0.00000 -0.01035 -0.01039 0.90189 D24 0.45765 0.00202 0.00000 0.06263 0.06237 0.52002 D25 -3.11333 0.00015 0.00000 0.00443 0.00433 -3.10900 D26 -1.30954 0.00141 0.00000 0.04685 0.04681 -1.26272 D27 -3.00821 0.00083 0.00000 0.03895 0.03879 -2.96942 D28 -0.29601 -0.00104 0.00000 -0.01924 -0.01925 -0.31526 D29 1.50779 0.00023 0.00000 0.02317 0.02323 1.53102 D30 1.34070 0.00071 0.00000 0.01865 0.01840 1.35910 D31 -2.23028 -0.00115 0.00000 -0.03954 -0.03964 -2.26992 D32 -0.42649 0.00011 0.00000 0.00287 0.00284 -0.42364 D33 1.69796 0.00062 0.00000 0.01782 0.01781 1.71577 D34 -1.87303 -0.00124 0.00000 -0.04037 -0.04022 -1.91325 D35 -0.06923 0.00002 0.00000 0.00204 0.00226 -0.06698 D36 1.64701 0.00019 0.00000 0.00623 0.00645 1.65346 D37 2.65225 0.00057 0.00000 0.01591 0.01625 2.66851 D38 2.12039 0.00062 0.00000 0.01593 0.01630 2.13669 D39 2.09306 -0.00033 0.00000 -0.00921 -0.00921 2.08385 D40 3.09831 0.00005 0.00000 0.00048 0.00059 3.09890 D41 2.56645 0.00010 0.00000 0.00049 0.00064 2.56709 D42 2.55076 -0.00025 0.00000 -0.00738 -0.00735 2.54341 D43 -2.72718 0.00013 0.00000 0.00230 0.00245 -2.72473 D44 3.02415 0.00018 0.00000 0.00232 0.00250 3.02665 D45 2.45400 -0.00014 0.00000 -0.00894 -0.00882 2.44518 D46 3.13266 -0.00003 0.00000 0.00017 0.00019 3.13285 D47 -3.13457 -0.00004 0.00000 -0.00158 -0.00154 -3.13611 D48 -2.45591 0.00008 0.00000 0.00753 0.00748 -2.44844 D49 1.75325 -0.00028 0.00000 -0.01308 -0.01311 1.74014 D50 2.43191 -0.00017 0.00000 -0.00397 -0.00409 2.42781 D51 1.51809 -0.00026 0.00000 -0.02069 -0.02054 1.49755 D52 2.55161 -0.00041 0.00000 -0.02190 -0.02206 2.52955 D53 2.05610 -0.00064 0.00000 -0.02598 -0.02631 2.02979 D54 -2.64203 -0.00050 0.00000 -0.01778 -0.01774 -2.65976 D55 -1.60850 -0.00065 0.00000 -0.01899 -0.01926 -1.62776 D56 -2.10402 -0.00088 0.00000 -0.02307 -0.02350 -2.12752 D57 -3.07749 -0.00003 0.00000 -0.00220 -0.00210 -3.07959 D58 -2.04397 -0.00018 0.00000 -0.00341 -0.00362 -2.04759 D59 -2.53948 -0.00041 0.00000 -0.00748 -0.00787 -2.54735 D60 2.73539 0.00004 0.00000 0.00092 0.00099 2.73638 D61 -2.51427 -0.00011 0.00000 -0.00029 -0.00053 -2.51481 D62 -3.00979 -0.00034 0.00000 -0.00437 -0.00478 -3.01457 D63 -0.89522 -0.00004 0.00000 0.00310 0.00277 -0.89245 D64 -2.01203 -0.00058 0.00000 -0.01357 -0.01364 -2.02567 D65 -1.69417 -0.00002 0.00000 -0.00113 -0.00116 -1.69533 D66 -1.22266 -0.00012 0.00000 -0.00478 -0.00475 -1.22741 D67 -0.01450 0.00015 0.00000 0.01671 0.01663 0.00213 D68 -2.14407 0.00043 0.00000 0.01609 0.01614 -2.12793 D69 2.52984 0.00043 0.00000 0.00863 0.00894 2.53878 D70 3.00135 0.00033 0.00000 0.00497 0.00536 3.00670 D71 -2.07368 0.00060 0.00000 0.02647 0.02674 -2.04694 D72 2.07994 0.00088 0.00000 0.02585 0.02625 2.10619 D73 3.08759 0.00010 0.00000 0.00155 0.00158 3.08917 D74 -2.72408 0.00000 0.00000 -0.00210 -0.00201 -2.72609 D75 -1.51592 0.00027 0.00000 0.01939 0.01937 -1.49655 D76 2.63769 0.00055 0.00000 0.01877 0.01888 2.65658 D77 2.05959 0.00013 0.00000 0.00081 0.00101 2.06060 D78 2.53110 0.00003 0.00000 -0.00284 -0.00258 2.52852 D79 -2.54393 0.00030 0.00000 0.01865 0.01881 -2.52512 D80 1.60969 0.00058 0.00000 0.01803 0.01832 1.62801 D81 0.29795 -0.00019 0.00000 -0.00812 -0.00808 0.28987 D82 0.66260 -0.00032 0.00000 -0.01152 -0.01134 0.65126 D83 2.21857 0.00014 0.00000 0.01868 0.01865 2.23722 D84 -0.60535 0.00139 0.00000 0.04483 0.04460 -0.56075 D85 -0.84912 0.00018 0.00000 -0.00071 -0.00066 -0.84978 D86 -0.48447 0.00005 0.00000 -0.00410 -0.00393 -0.48840 D87 1.07150 0.00051 0.00000 0.02610 0.02607 1.09757 D88 -1.75243 0.00176 0.00000 0.05224 0.05202 -1.70041 D89 -0.43297 0.00038 0.00000 0.00615 0.00653 -0.42644 D90 -0.06832 0.00025 0.00000 0.00276 0.00327 -0.06505 D91 1.48765 0.00071 0.00000 0.03295 0.03326 1.52091 D92 -1.33628 0.00196 0.00000 0.05910 0.05921 -1.27707 D93 -2.22753 -0.00136 0.00000 -0.04724 -0.04708 -2.27461 D94 -1.86288 -0.00149 0.00000 -0.05064 -0.05035 -1.91322 D95 -0.30691 -0.00103 0.00000 -0.02044 -0.02035 -0.32726 D96 -3.13083 0.00022 0.00000 0.00571 0.00560 -3.12523 D97 1.34314 0.00041 0.00000 0.01299 0.01295 1.35609 D98 1.70779 0.00028 0.00000 0.00959 0.00968 1.71748 D99 -3.01942 0.00074 0.00000 0.03979 0.03968 -2.97974 D100 0.43984 0.00199 0.00000 0.06594 0.06562 0.50546 D101 0.44925 -0.00011 0.00000 -0.00578 -0.00581 0.44344 D102 -1.32046 -0.00077 0.00000 -0.02364 -0.02333 -1.34380 D103 2.22824 0.00138 0.00000 0.04506 0.04504 2.27328 D104 1.32682 -0.00144 0.00000 -0.04895 -0.04897 1.27785 D105 -0.44290 -0.00210 0.00000 -0.06681 -0.06649 -0.50939 D106 3.10580 0.00005 0.00000 0.00189 0.00189 3.10769 D107 -1.50112 -0.00021 0.00000 -0.02238 -0.02249 -1.52362 D108 3.01235 -0.00087 0.00000 -0.04025 -0.04001 2.97233 D109 0.27786 0.00128 0.00000 0.02846 0.02836 0.30622 Item Value Threshold Converged? Maximum Force 0.002854 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.080237 0.001800 NO RMS Displacement 0.013402 0.001200 NO Predicted change in Energy=-4.052239D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055386 -0.266670 0.661479 2 1 0 -0.854226 -0.310693 1.230905 3 1 0 -0.052276 0.087337 -0.347029 4 6 0 1.273042 -0.130111 1.299231 5 1 0 1.332637 -0.359332 2.347776 6 6 0 2.454498 -0.117277 0.576821 7 1 0 2.460806 0.259724 -0.429826 8 1 0 3.393158 -0.040258 1.095333 9 6 0 2.522017 -2.142198 0.086999 10 1 0 3.426771 -2.116654 -0.491534 11 1 0 2.635792 -2.503370 1.092543 12 6 0 1.298592 -2.280135 -0.544779 13 1 0 1.231024 -2.057320 -1.593932 14 6 0 0.124694 -2.295216 0.185479 15 1 0 0.128304 -2.663997 1.195133 16 1 0 -0.819968 -2.371639 -0.321956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074047 0.000000 3 H 1.074244 1.814228 0.000000 4 C 1.381326 2.136012 2.124600 0.000000 5 H 2.117440 2.456040 3.062592 1.074960 0.000000 6 C 2.405249 3.378296 2.679418 1.384875 2.110318 7 H 2.693340 3.751378 2.520348 2.133634 3.061220 8 H 3.373457 4.258143 3.737339 2.131793 2.432317 9 C 3.151492 4.007736 3.433102 2.660440 3.115180 10 H 4.014737 4.955322 4.120949 3.433910 3.941479 11 H 3.441967 4.123978 4.001229 2.744478 2.805480 12 C 2.656061 3.415607 2.732923 2.832600 3.472393 13 H 3.110536 3.921566 2.793060 3.476535 4.293082 14 C 2.084797 2.447351 2.447742 2.691993 3.143613 15 H 2.457088 2.550428 3.159226 2.782416 2.844377 16 H 2.482797 2.580706 2.576148 3.468917 3.976248 6 7 8 9 10 6 C 0.000000 7 H 1.074946 0.000000 8 H 1.075113 1.812562 0.000000 9 C 2.084416 2.457659 2.488729 0.000000 10 H 2.466618 2.565944 2.613560 1.074212 0.000000 11 H 2.447913 3.159576 2.576922 1.074481 1.812319 12 C 2.696676 2.795503 3.477674 1.383814 2.135113 13 H 3.157978 2.869878 3.996937 2.121179 2.457662 14 C 3.213185 3.516211 4.073761 2.404220 3.375492 15 H 3.504179 4.077892 4.189658 2.688884 3.744905 16 H 4.075791 4.207040 5.019409 3.374722 4.257765 11 12 13 14 15 11 H 0.000000 12 C 2.125738 0.000000 13 H 3.064226 1.074679 0.000000 14 C 2.678005 1.382585 2.108759 0.000000 15 H 2.514721 2.131717 3.059891 1.074902 0.000000 16 H 3.736367 2.132209 2.433781 1.075042 1.812802 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 0.611059 -1.428013 0.263495 2 1 0 0.582217 -2.395644 -0.201729 3 1 0 0.451297 -1.425608 1.325790 4 6 0 1.323259 -0.395507 -0.315093 5 1 0 1.595448 -0.476606 -1.351854 6 6 0 1.329919 0.867279 0.253422 7 1 0 1.220568 0.974455 1.317407 8 1 0 1.866217 1.664202 -0.229450 9 6 0 -0.611307 1.429856 -0.256419 10 1 0 -0.603621 2.398168 0.208603 11 1 0 -0.457414 1.435317 -1.319808 12 6 0 -1.323615 0.391018 0.316620 13 1 0 -1.603677 0.465847 1.351464 14 6 0 -1.326838 -0.865416 -0.260356 15 1 0 -1.206503 -0.965239 -1.323827 16 1 0 -1.859391 -1.670196 0.213387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798762 3.9907793 2.4774943 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 231.5408730709 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) = -231.616605735 A.U. after 14 cycles Convg = 0.4402D-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 -0.001666950 -0.008597158 0.002899030 2 1 -0.000217509 0.003598435 0.000694477 3 1 -0.001052128 0.001195912 0.001317943 4 6 0.000224953 0.007973160 0.000960700 5 1 -0.001149415 0.002837816 0.001322708 6 6 -0.000970177 -0.009958860 0.002011925 7 1 -0.000068595 0.000345722 0.001328323 8 1 -0.000048135 0.001023775 -0.000397002 9 6 0.001320849 0.008819860 -0.002798223 10 1 0.000305196 -0.002217864 -0.000431954 11 1 0.000783905 -0.001002465 -0.001293259 12 6 0.000241825 -0.008560371 -0.000344717 13 1 0.001361532 -0.002606040 -0.001412698 14 6 0.000779712 0.008707556 -0.002665747 15 1 -0.000028905 -0.000293753 -0.001349736 16 1 0.000183843 -0.001265726 0.000158232 ------------------------------------------------------------------- Cartesian Forces: Max 0.009958860 RMS 0.003393741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001538072 RMS 0.000502435 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02623 0.00343 0.00362 0.00604 0.00731 Eigenvalues --- 0.00791 0.00901 0.00939 0.00985 0.01009 Eigenvalues --- 0.01072 0.01126 0.01158 0.01283 0.01369 Eigenvalues --- 0.01503 0.02113 0.02218 0.02458 0.02615 Eigenvalues --- 0.03570 0.03934 0.04418 0.04973 0.05564 Eigenvalues --- 0.05891 0.06119 0.06964 0.16324 0.21325 Eigenvalues --- 0.22660 0.24400 0.24993 0.26383 0.27983 Eigenvalues --- 0.29418 0.29770 0.31224 0.31795 0.32510 Eigenvalues --- 0.32648 0.34472 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R27 R11 1 -0.30306 0.28333 0.19417 0.18481 -0.18391 R24 R7 R8 D2 D96 1 0.17683 -0.17531 -0.17282 0.17182 0.15253 RFO step: Lambda0=1.630872254D-06 Lambda=-4.04770853D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.01367972 RMS(Int)= 0.00033505 Iteration 2 RMS(Cart)= 0.00014714 RMS(Int)= 0.00027457 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 -0.00020 0.00000 0.00197 0.00230 2.03196 R2 2.03003 0.00001 0.00000 -0.00022 -0.00028 2.02975 R3 2.61033 0.00033 0.00000 0.00860 0.00868 2.61901 R4 5.01923 0.00091 0.00000 0.02774 0.02775 5.04697 R5 5.87806 0.00154 0.00000 0.09294 0.09238 5.97044 R6 3.93969 -0.00088 0.00000 -0.06821 -0.06814 3.87155 R7 4.64322 -0.00102 0.00000 -0.06967 -0.06970 4.57353 R8 4.69181 -0.00020 0.00000 -0.02510 -0.02522 4.66658 R9 4.62482 0.00083 0.00000 0.02305 0.02285 4.64767 R10 5.16448 0.00093 0.00000 0.03850 0.03856 5.20304 R11 4.62556 -0.00099 0.00000 -0.06337 -0.06350 4.56206 R12 2.03138 -0.00018 0.00000 0.00137 0.00185 2.03323 R13 2.61703 -0.00026 0.00000 0.00492 0.00581 2.62284 R14 5.02750 0.00076 0.00000 0.02359 0.02358 5.05108 R15 5.18631 0.00081 0.00000 0.03132 0.03142 5.21773 R16 5.35284 0.00153 0.00000 0.06083 0.06083 5.41367 R17 5.08713 0.00000 0.00000 -0.01590 -0.01607 5.07106 R18 5.25800 -0.00005 0.00000 -0.01443 -0.01416 5.24384 R19 5.88684 0.00144 0.00000 0.09200 0.09133 5.97817 R20 2.03135 -0.00005 0.00000 -0.00096 -0.00093 2.03042 R21 2.03167 0.00007 0.00000 0.00092 0.00095 2.03262 R22 3.93898 -0.00111 0.00000 -0.07042 -0.07030 3.86867 R23 4.66123 0.00030 0.00000 -0.00469 -0.00468 4.65655 R24 4.62588 -0.00115 0.00000 -0.06511 -0.06518 4.56070 R25 5.09598 -0.00014 0.00000 -0.02028 -0.02037 5.07561 R26 4.64430 -0.00128 0.00000 -0.07368 -0.07354 4.57076 R27 4.70302 -0.00055 0.00000 -0.03532 -0.03539 4.66763 R28 2.02997 0.00001 0.00000 0.00173 0.00179 2.03175 R29 2.03047 -0.00001 0.00000 -0.00031 -0.00039 2.03008 R30 2.61503 0.00029 0.00000 0.00594 0.00609 2.62112 R31 2.03085 -0.00013 0.00000 0.00165 0.00208 2.03293 R32 2.61271 -0.00025 0.00000 0.00724 0.00810 2.62081 R33 2.03127 -0.00010 0.00000 -0.00057 -0.00053 2.03075 R34 2.03153 -0.00003 0.00000 0.00090 0.00099 2.03253 A1 2.01126 -0.00026 0.00000 -0.01287 -0.01359 1.99766 A2 2.10114 -0.00005 0.00000 -0.01073 -0.01194 2.08920 A3 2.22196 0.00076 0.00000 0.04345 0.04357 2.26553 A4 2.31980 0.00055 0.00000 0.03391 0.03397 2.35378 A5 1.44042 0.00091 0.00000 0.03951 0.03981 1.48023 A6 1.44714 0.00084 0.00000 0.04356 0.04374 1.49088 A7 2.08198 -0.00020 0.00000 -0.00592 -0.00643 2.07555 A8 1.10052 0.00021 0.00000 0.01579 0.01585 1.11638 A9 2.12751 -0.00003 0.00000 0.00577 0.00573 2.13324 A10 1.44264 -0.00005 0.00000 -0.00248 -0.00243 1.44021 A11 1.62934 0.00015 0.00000 0.00851 0.00854 1.63788 A12 2.18644 0.00026 0.00000 0.01997 0.01984 2.20629 A13 0.85677 -0.00016 0.00000 0.00098 0.00083 0.85760 A14 0.85321 -0.00016 0.00000 -0.00105 -0.00121 0.85200 A15 0.74031 -0.00041 0.00000 -0.01607 -0.01641 0.72391 A16 1.14241 -0.00031 0.00000 -0.00903 -0.00921 1.13320 A17 0.87367 -0.00028 0.00000 -0.00956 -0.00967 0.86400 A18 0.75144 0.00002 0.00000 0.00542 0.00534 0.75678 A19 2.06933 -0.00007 0.00000 -0.00332 -0.00302 2.06631 A20 2.10843 -0.00009 0.00000 -0.00585 -0.00683 2.10160 A21 1.69985 -0.00026 0.00000 -0.01416 -0.01411 1.68574 A22 1.89383 -0.00038 0.00000 -0.01839 -0.01840 1.87543 A23 2.05274 -0.00002 0.00000 0.00543 0.00603 2.05877 A24 1.43189 0.00056 0.00000 0.04362 0.04353 1.47542 A25 2.06309 0.00041 0.00000 0.03755 0.03750 2.10058 A26 1.82938 0.00058 0.00000 0.04055 0.04054 1.86992 A27 1.43550 0.00060 0.00000 0.03961 0.03969 1.47519 A28 1.72699 -0.00071 0.00000 -0.03097 -0.03097 1.69602 A29 1.91762 -0.00082 0.00000 -0.03387 -0.03390 1.88372 A30 0.93163 -0.00009 0.00000 0.00026 0.00015 0.93178 A31 1.03253 -0.00012 0.00000 0.00062 0.00053 1.03306 A32 0.78149 -0.00019 0.00000 -0.00762 -0.00765 0.77384 A33 1.02998 -0.00009 0.00000 0.00150 0.00137 1.03136 A34 0.94465 -0.00009 0.00000 0.00263 0.00253 0.94717 A35 0.77863 -0.00024 0.00000 -0.00503 -0.00508 0.77355 A36 2.09065 -0.00016 0.00000 -0.00944 -0.00971 2.08095 A37 2.08739 -0.00006 0.00000 -0.00525 -0.00623 2.08116 A38 2.15880 0.00085 0.00000 0.03854 0.03845 2.19725 A39 2.00578 -0.00027 0.00000 -0.00963 -0.00993 1.99585 A40 1.44684 -0.00008 0.00000 -0.00465 -0.00455 1.44230 A41 2.13971 -0.00003 0.00000 0.00073 0.00075 2.14046 A42 1.46491 -0.00004 0.00000 -0.00253 -0.00230 1.46261 A43 1.49353 0.00016 0.00000 0.01321 0.01321 1.50674 A44 1.47421 0.00023 0.00000 0.01236 0.01234 1.48654 A45 2.25530 0.00030 0.00000 0.01831 0.01823 2.27352 A46 0.75533 0.00001 0.00000 0.00320 0.00300 0.75833 A47 0.84824 0.00005 0.00000 0.00220 0.00205 0.85029 A48 0.84675 0.00010 0.00000 0.00672 0.00667 0.85342 A49 0.85659 -0.00009 0.00000 0.00135 0.00123 0.85781 A50 0.85125 -0.00010 0.00000 0.00001 -0.00014 0.85111 A51 2.24313 0.00053 0.00000 0.02890 0.02891 2.27204 A52 0.73938 -0.00041 0.00000 -0.01634 -0.01664 0.72273 A53 1.14150 -0.00026 0.00000 -0.00885 -0.00900 1.13250 A54 0.87139 -0.00025 0.00000 -0.00907 -0.00915 0.86224 A55 2.34454 0.00032 0.00000 0.01848 0.01851 2.36305 A56 1.10810 0.00023 0.00000 0.01423 0.01434 1.12244 A57 1.62165 0.00021 0.00000 0.01164 0.01167 1.63331 A58 0.75026 0.00009 0.00000 0.00663 0.00658 0.75685 A59 1.45502 0.00065 0.00000 0.02740 0.02753 1.48254 A60 2.12698 0.00004 0.00000 0.00644 0.00640 2.13338 A61 1.55018 0.00033 0.00000 0.01621 0.01630 1.56648 A62 1.47395 0.00057 0.00000 0.02753 0.02764 1.50159 A63 1.43807 -0.00004 0.00000 -0.00151 -0.00153 1.43654 A64 2.18784 0.00037 0.00000 0.02095 0.02087 2.20871 A65 2.00735 -0.00024 0.00000 -0.01156 -0.01194 1.99541 A66 2.09569 -0.00003 0.00000 -0.00764 -0.00839 2.08730 A67 2.07987 -0.00021 0.00000 -0.00526 -0.00561 2.07426 A68 0.93196 -0.00009 0.00000 0.00033 0.00019 0.93215 A69 1.70208 -0.00031 0.00000 -0.01521 -0.01519 1.68689 A70 0.78259 -0.00018 0.00000 -0.00783 -0.00789 0.77470 A71 1.03210 -0.00007 0.00000 0.00117 0.00098 1.03308 A72 1.89401 -0.00042 0.00000 -0.01865 -0.01873 1.87528 A73 1.43029 0.00052 0.00000 0.04226 0.04217 1.47246 A74 2.06871 0.00035 0.00000 0.03392 0.03386 2.10258 A75 1.84077 0.00053 0.00000 0.03580 0.03579 1.87656 A76 1.72441 -0.00066 0.00000 -0.02972 -0.02975 1.69466 A77 2.07216 -0.00005 0.00000 -0.00378 -0.00344 2.06872 A78 2.10668 -0.00010 0.00000 -0.00559 -0.00660 2.10008 A79 2.05389 -0.00004 0.00000 0.00451 0.00503 2.05892 A80 0.75936 -0.00009 0.00000 0.00057 0.00023 0.75959 A81 0.85227 -0.00004 0.00000 -0.00046 -0.00071 0.85155 A82 2.16084 0.00071 0.00000 0.03563 0.03536 2.19620 A83 1.44880 0.00003 0.00000 -0.00356 -0.00334 1.44546 A84 1.47846 0.00034 0.00000 0.02130 0.02135 1.49981 A85 0.84730 0.00009 0.00000 0.00651 0.00641 0.85371 A86 2.13949 0.00001 0.00000 0.00152 0.00146 2.14095 A87 1.47362 0.00033 0.00000 0.01542 0.01548 1.48910 A88 2.24888 0.00041 0.00000 0.02315 0.02308 2.27197 A89 2.09095 -0.00024 0.00000 -0.01015 -0.01052 2.08043 A90 2.09157 -0.00007 0.00000 -0.00633 -0.00745 2.08412 A91 2.00636 -0.00023 0.00000 -0.01006 -0.01047 1.99590 D1 0.31317 0.00066 0.00000 0.01800 0.01776 0.33094 D2 3.10369 0.00007 0.00000 0.00705 0.00697 3.11066 D3 2.25857 0.00106 0.00000 0.05688 0.05657 2.31514 D4 1.89997 0.00109 0.00000 0.05863 0.05826 1.95822 D5 2.99375 -0.00067 0.00000 -0.05745 -0.05730 2.93645 D6 -0.49892 -0.00126 0.00000 -0.06840 -0.06809 -0.56701 D7 -1.34404 -0.00027 0.00000 -0.01857 -0.01849 -1.36254 D8 -1.70264 -0.00023 0.00000 -0.01683 -0.01680 -1.71945 D9 -2.22794 -0.00029 0.00000 -0.03229 -0.03219 -2.26013 D10 0.56258 -0.00088 0.00000 -0.04324 -0.04299 0.51959 D11 -0.28254 0.00011 0.00000 0.00659 0.00661 -0.27593 D12 -0.64114 0.00015 0.00000 0.00834 0.00830 -0.63284 D13 -1.49962 -0.00072 0.00000 -0.05140 -0.05179 -1.55141 D14 1.29090 -0.00131 0.00000 -0.06235 -0.06259 1.22831 D15 0.44578 -0.00032 0.00000 -0.01252 -0.01299 0.43279 D16 0.08717 -0.00029 0.00000 -0.01077 -0.01130 0.07587 D17 -2.56930 -0.00003 0.00000 0.00403 0.00382 -2.56548 D18 -2.14974 -0.00039 0.00000 -0.01038 -0.01073 -2.16047 D19 -2.06731 0.00018 0.00000 0.00401 0.00393 -2.06337 D20 -1.64774 -0.00019 0.00000 -0.01041 -0.01062 -1.65835 D21 -3.08298 0.00001 0.00000 -0.00366 -0.00378 -3.08676 D22 -2.66341 -0.00036 0.00000 -0.01807 -0.01833 -2.68175 D23 0.90189 -0.00016 0.00000 -0.00613 -0.00622 0.89567 D24 0.52002 0.00128 0.00000 0.06158 0.06136 0.58138 D25 -3.10900 0.00006 0.00000 0.00318 0.00316 -3.10584 D26 -1.26272 0.00090 0.00000 0.04762 0.04771 -1.21501 D27 -2.96942 0.00068 0.00000 0.04905 0.04886 -2.92056 D28 -0.31526 -0.00053 0.00000 -0.00935 -0.00933 -0.32459 D29 1.53102 0.00031 0.00000 0.03509 0.03522 1.56624 D30 1.35910 0.00045 0.00000 0.01812 0.01786 1.37697 D31 -2.26992 -0.00076 0.00000 -0.04028 -0.04033 -2.31025 D32 -0.42364 0.00008 0.00000 0.00417 0.00422 -0.41942 D33 1.71577 0.00041 0.00000 0.01795 0.01788 1.73365 D34 -1.91325 -0.00080 0.00000 -0.04044 -0.04031 -1.95356 D35 -0.06698 0.00004 0.00000 0.00400 0.00424 -0.06274 D36 1.65346 0.00020 0.00000 0.00937 0.00954 1.66300 D37 2.66851 0.00041 0.00000 0.01806 0.01830 2.68680 D38 2.13669 0.00044 0.00000 0.01523 0.01553 2.15223 D39 2.08385 -0.00018 0.00000 -0.00826 -0.00824 2.07562 D40 3.09890 0.00003 0.00000 0.00043 0.00052 3.09942 D41 2.56709 0.00006 0.00000 -0.00240 -0.00225 2.56484 D42 2.54341 -0.00016 0.00000 -0.00721 -0.00716 2.53625 D43 -2.72473 0.00005 0.00000 0.00148 0.00159 -2.72313 D44 3.02665 0.00008 0.00000 -0.00135 -0.00117 3.02547 D45 2.44518 -0.00015 0.00000 -0.01195 -0.01178 2.43340 D46 3.13285 0.00000 0.00000 0.00198 0.00203 3.13488 D47 -3.13611 -0.00003 0.00000 -0.00201 -0.00197 -3.13808 D48 -2.44844 0.00012 0.00000 0.01192 0.01185 -2.43659 D49 1.74014 -0.00025 0.00000 -0.01724 -0.01727 1.72287 D50 2.42781 -0.00010 0.00000 -0.00330 -0.00345 2.42436 D51 1.49755 -0.00023 0.00000 -0.02770 -0.02763 1.46992 D52 2.52955 -0.00038 0.00000 -0.02985 -0.03011 2.49944 D53 2.02979 -0.00049 0.00000 -0.02936 -0.02978 2.00002 D54 -2.65976 -0.00035 0.00000 -0.02027 -0.02019 -2.67996 D55 -1.62776 -0.00050 0.00000 -0.02243 -0.02268 -1.65044 D56 -2.12752 -0.00061 0.00000 -0.02194 -0.02234 -2.14986 D57 -3.07959 -0.00004 0.00000 -0.00489 -0.00473 -3.08432 D58 -2.04759 -0.00018 0.00000 -0.00704 -0.00722 -2.05481 D59 -2.54735 -0.00030 0.00000 -0.00655 -0.00688 -2.55423 D60 2.73638 0.00002 0.00000 -0.00129 -0.00115 2.73522 D61 -2.51481 -0.00013 0.00000 -0.00344 -0.00364 -2.51845 D62 -3.01457 -0.00024 0.00000 -0.00295 -0.00330 -3.01787 D63 -0.89245 -0.00006 0.00000 -0.00022 -0.00051 -0.89296 D64 -2.02567 -0.00030 0.00000 -0.00841 -0.00856 -2.03423 D65 -1.69533 0.00000 0.00000 -0.00087 -0.00093 -1.69627 D66 -1.22741 -0.00007 0.00000 -0.00492 -0.00492 -1.23233 D67 0.00213 0.00017 0.00000 0.02313 0.02313 0.02526 D68 -2.12793 0.00031 0.00000 0.01803 0.01803 -2.10990 D69 2.53878 0.00031 0.00000 0.00852 0.00880 2.54758 D70 3.00670 0.00023 0.00000 0.00447 0.00481 3.01152 D71 -2.04694 0.00048 0.00000 0.03252 0.03286 -2.01408 D72 2.10619 0.00061 0.00000 0.02742 0.02776 2.13395 D73 3.08917 0.00008 0.00000 0.00321 0.00319 3.09236 D74 -2.72609 0.00001 0.00000 -0.00083 -0.00079 -2.72688 D75 -1.49655 0.00026 0.00000 0.02722 0.02726 -1.46929 D76 2.65658 0.00039 0.00000 0.02212 0.02216 2.67874 D77 2.06060 0.00014 0.00000 0.00310 0.00326 2.06387 D78 2.52852 0.00007 0.00000 -0.00095 -0.00072 2.52780 D79 -2.52512 0.00031 0.00000 0.02710 0.02733 -2.49779 D80 1.62801 0.00045 0.00000 0.02200 0.02223 1.65024 D81 0.28987 -0.00014 0.00000 -0.00942 -0.00943 0.28044 D82 0.65126 -0.00020 0.00000 -0.01227 -0.01218 0.63908 D83 2.23722 0.00018 0.00000 0.02644 0.02637 2.26360 D84 -0.56075 0.00083 0.00000 0.04155 0.04135 -0.51940 D85 -0.84978 0.00011 0.00000 -0.00108 -0.00105 -0.85084 D86 -0.48840 0.00006 0.00000 -0.00393 -0.00380 -0.49220 D87 1.09757 0.00043 0.00000 0.03479 0.03475 1.13232 D88 -1.70041 0.00108 0.00000 0.04990 0.04973 -1.65068 D89 -0.42644 0.00027 0.00000 0.00710 0.00747 -0.41897 D90 -0.06505 0.00022 0.00000 0.00425 0.00472 -0.06033 D91 1.52091 0.00059 0.00000 0.04297 0.04328 1.56419 D92 -1.27707 0.00124 0.00000 0.05808 0.05825 -1.21881 D93 -2.27461 -0.00084 0.00000 -0.04321 -0.04303 -2.31763 D94 -1.91322 -0.00090 0.00000 -0.04607 -0.04578 -1.95900 D95 -0.32726 -0.00052 0.00000 -0.00735 -0.00722 -0.33448 D96 -3.12523 0.00013 0.00000 0.00776 0.00776 -3.11748 D97 1.35609 0.00031 0.00000 0.01567 0.01559 1.37169 D98 1.71748 0.00025 0.00000 0.01282 0.01285 1.73032 D99 -2.97974 0.00063 0.00000 0.05153 0.05140 -2.92834 D100 0.50546 0.00127 0.00000 0.06664 0.06638 0.57184 D101 0.44344 -0.00009 0.00000 -0.00960 -0.00972 0.43372 D102 -1.34380 -0.00046 0.00000 -0.02249 -0.02220 -1.36599 D103 2.27328 0.00088 0.00000 0.04295 0.04290 2.31618 D104 1.27785 -0.00093 0.00000 -0.05177 -0.05193 1.22592 D105 -0.50939 -0.00130 0.00000 -0.06466 -0.06441 -0.57379 D106 3.10769 0.00003 0.00000 0.00079 0.00070 3.10838 D107 -1.52362 -0.00029 0.00000 -0.03526 -0.03543 -1.55905 D108 2.97233 -0.00066 0.00000 -0.04815 -0.04791 2.92442 D109 0.30622 0.00067 0.00000 0.01730 0.01719 0.32341 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.090158 0.001800 NO RMS Displacement 0.013674 0.001200 NO Predicted change in Energy=-2.265417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047287 -0.283496 0.673887 2 1 0 -0.859229 -0.290805 1.252135 3 1 0 -0.067938 0.083302 -0.329041 4 6 0 1.267073 -0.120198 1.311250 5 1 0 1.321469 -0.311623 2.368624 6 6 0 2.448843 -0.145160 0.583790 7 1 0 2.455572 0.239314 -0.419495 8 1 0 3.386743 -0.049740 1.101657 9 6 0 2.529215 -2.126889 0.076470 10 1 0 3.432854 -2.124009 -0.506104 11 1 0 2.648899 -2.499149 1.077052 12 6 0 1.306336 -2.291614 -0.557018 13 1 0 1.245841 -2.102673 -1.614346 14 6 0 0.129281 -2.269145 0.176094 15 1 0 0.130575 -2.648388 1.181574 16 1 0 -0.812571 -2.367536 -0.333886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075265 0.000000 3 H 1.074096 1.807267 0.000000 4 C 1.385920 2.133954 2.124669 0.000000 5 H 2.120486 2.449985 3.060034 1.075937 0.000000 6 C 2.407223 3.378052 2.686939 1.387949 2.117620 7 H 2.696043 3.750104 2.529945 2.130084 3.059955 8 H 3.374847 4.255471 3.741579 2.131172 2.437035 9 C 3.148804 4.029261 3.434324 2.672918 3.163512 10 H 4.030128 4.987385 4.142356 3.465349 4.000843 11 H 3.440936 4.149024 4.003417 2.761104 2.866269 12 C 2.670743 3.459182 2.753331 2.864789 3.532701 13 H 3.159422 3.991353 2.855961 3.534087 4.367794 14 C 2.048737 2.459440 2.414139 2.683491 3.171813 15 H 2.420206 2.557907 3.127858 2.774921 2.878851 16 H 2.469450 2.613513 2.561466 3.475905 4.010544 6 7 8 9 10 6 C 0.000000 7 H 1.074451 0.000000 8 H 1.075615 1.806802 0.000000 9 C 2.047213 2.418743 2.470002 0.000000 10 H 2.464141 2.558882 2.624807 1.075158 0.000000 11 H 2.413420 3.126692 2.558246 1.074275 1.806017 12 C 2.685895 2.783029 3.479267 1.387038 2.133720 13 H 3.179760 2.894135 4.021774 2.122850 2.451873 14 C 3.171419 3.472567 4.048887 2.406210 3.376396 15 H 3.463793 4.038298 4.166772 2.691968 3.745434 16 H 4.051902 4.181357 5.006715 3.375475 4.255890 11 12 13 14 15 11 H 0.000000 12 C 2.125025 0.000000 13 H 3.060946 1.075779 0.000000 14 C 2.685722 1.386873 2.116623 0.000000 15 H 2.524907 2.128944 3.059215 1.074625 0.000000 16 H 3.740300 2.131975 2.438604 1.075567 1.806937 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 0.846134 -1.301721 0.261750 2 1 0 1.038886 -2.257946 -0.190660 3 1 0 0.681825 -1.336707 1.322627 4 6 0 1.393184 -0.156164 -0.294316 5 1 0 1.731946 -0.194365 -1.314817 6 6 0 1.124201 1.089381 0.255838 7 1 0 0.985347 1.174961 1.317836 8 1 0 1.531617 1.968856 -0.210514 9 6 0 -0.846344 1.302461 -0.256638 10 1 0 -1.045271 2.256425 0.197613 11 1 0 -0.687564 1.342339 -1.318365 12 6 0 -1.393063 0.153520 0.295546 13 1 0 -1.734486 0.185758 1.315200 14 6 0 -1.123189 -1.087766 -0.261045 15 1 0 -0.978042 -1.165799 -1.322959 16 1 0 -1.529792 -1.971794 0.197228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5887745 4.0115003 2.4750329 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 231.6529217828 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) = -231.618806220 A.U. after 14 cycles Convg = 0.6095D-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 -0.000632979 -0.003516956 0.001328346 2 1 0.000042473 0.001071709 0.000209377 3 1 -0.000646474 0.000727780 0.000585011 4 6 0.000401043 0.002223944 -0.000256532 5 1 -0.000549654 0.001768868 0.000253711 6 6 -0.000401138 -0.004369804 0.001267455 7 1 0.000038185 0.000309433 0.000617335 8 1 0.000047025 0.000403650 -0.000283935 9 6 0.000572466 0.003798519 -0.001037522 10 1 0.000100660 -0.000635971 -0.000253966 11 1 0.000497596 -0.000631232 -0.000596694 12 6 -0.000537525 -0.002518367 0.000565439 13 1 0.000745021 -0.001650787 -0.000315759 14 6 0.000411306 0.003593527 -0.001463255 15 1 -0.000129838 -0.000189112 -0.000740762 16 1 0.000041835 -0.000385201 0.000121753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004369804 RMS 0.001376193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000562988 RMS 0.000213174 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02606 0.00342 0.00361 0.00632 0.00726 Eigenvalues --- 0.00786 0.00898 0.00931 0.00987 0.01005 Eigenvalues --- 0.01069 0.01125 0.01158 0.01276 0.01373 Eigenvalues --- 0.01514 0.02094 0.02231 0.02432 0.02618 Eigenvalues --- 0.03527 0.03896 0.04375 0.04935 0.05485 Eigenvalues --- 0.05839 0.06067 0.06815 0.16209 0.21234 Eigenvalues --- 0.22514 0.24314 0.24810 0.26259 0.27927 Eigenvalues --- 0.29314 0.29655 0.30937 0.31623 0.32385 Eigenvalues --- 0.32475 0.34381 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R27 R11 1 -0.30361 0.28642 0.19586 0.18610 -0.18377 R24 R7 R8 D2 D96 1 0.17923 -0.17423 -0.17303 0.16885 0.15032 RFO step: Lambda0=1.326408116D-06 Lambda=-9.39854654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01039132 RMS(Int)= 0.00017991 Iteration 2 RMS(Cart)= 0.00008284 RMS(Int)= 0.00013445 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 -0.00014 0.00000 0.00101 0.00110 2.03306 R2 2.02975 0.00004 0.00000 -0.00014 -0.00012 2.02962 R3 2.61901 0.00015 0.00000 0.00648 0.00658 2.62558 R4 5.04697 0.00024 0.00000 0.01274 0.01276 5.05974 R5 5.97044 0.00047 0.00000 0.07100 0.07053 6.04097 R6 3.87155 -0.00037 0.00000 -0.04851 -0.04844 3.82312 R7 4.57353 -0.00044 0.00000 -0.04869 -0.04869 4.52484 R8 4.66658 -0.00011 0.00000 -0.01879 -0.01877 4.64781 R9 4.64767 0.00022 0.00000 0.00425 0.00427 4.65194 R10 5.20304 0.00039 0.00000 0.03405 0.03403 5.23707 R11 4.56206 -0.00036 0.00000 -0.04030 -0.04032 4.52174 R12 2.03323 -0.00031 0.00000 0.00042 0.00074 2.03397 R13 2.62284 -0.00013 0.00000 0.00248 0.00289 2.62573 R14 5.05108 0.00019 0.00000 0.00969 0.00976 5.06084 R15 5.21773 0.00034 0.00000 0.02485 0.02487 5.24260 R16 5.41367 0.00044 0.00000 0.02982 0.02984 5.44351 R17 5.07106 -0.00002 0.00000 -0.01124 -0.01137 5.05969 R18 5.24384 0.00002 0.00000 -0.00252 -0.00248 5.24136 R19 5.97817 0.00042 0.00000 0.06674 0.06628 6.04445 R20 2.03042 0.00000 0.00000 -0.00046 -0.00045 2.02997 R21 2.03262 0.00005 0.00000 0.00055 0.00057 2.03319 R22 3.86867 -0.00051 0.00000 -0.04564 -0.04555 3.82312 R23 4.65655 0.00006 0.00000 -0.00836 -0.00827 4.64828 R24 4.56070 -0.00045 0.00000 -0.03830 -0.03830 4.52241 R25 5.07561 -0.00006 0.00000 -0.01421 -0.01430 5.06131 R26 4.57076 -0.00051 0.00000 -0.04543 -0.04537 4.52540 R27 4.66763 -0.00026 0.00000 -0.02075 -0.02074 4.64688 R28 2.03175 0.00005 0.00000 0.00119 0.00118 2.03293 R29 2.03008 0.00001 0.00000 -0.00012 -0.00012 2.02997 R30 2.62112 0.00024 0.00000 0.00376 0.00383 2.62495 R31 2.03293 -0.00026 0.00000 0.00094 0.00129 2.03422 R32 2.62081 -0.00022 0.00000 0.00472 0.00517 2.62598 R33 2.03075 -0.00012 0.00000 -0.00045 -0.00042 2.03033 R34 2.03253 0.00000 0.00000 0.00028 0.00031 2.03284 A1 1.99766 -0.00016 0.00000 -0.01077 -0.01117 1.98649 A2 2.08920 0.00000 0.00000 -0.00892 -0.00927 2.07993 A3 2.26553 0.00026 0.00000 0.02502 0.02507 2.29060 A4 2.35378 0.00018 0.00000 0.02014 0.02012 2.37390 A5 1.48023 0.00034 0.00000 0.01922 0.01940 1.49963 A6 1.49088 0.00031 0.00000 0.02788 0.02792 1.51881 A7 2.07555 -0.00008 0.00000 -0.00289 -0.00315 2.07240 A8 1.11638 0.00018 0.00000 0.01924 0.01927 1.13564 A9 2.13324 -0.00001 0.00000 0.00625 0.00616 2.13940 A10 1.44021 -0.00002 0.00000 -0.00234 -0.00229 1.43793 A11 1.63788 0.00001 0.00000 0.00242 0.00248 1.64036 A12 2.20629 0.00010 0.00000 0.01405 0.01389 2.22017 A13 0.85760 -0.00010 0.00000 0.00109 0.00105 0.85865 A14 0.85200 -0.00006 0.00000 -0.00027 -0.00033 0.85167 A15 0.72391 -0.00022 0.00000 -0.01344 -0.01360 0.71031 A16 1.13320 -0.00020 0.00000 -0.00823 -0.00832 1.12489 A17 0.86400 -0.00013 0.00000 -0.00820 -0.00821 0.85578 A18 0.75678 -0.00001 0.00000 0.00347 0.00342 0.76020 A19 2.06631 -0.00004 0.00000 -0.00314 -0.00295 2.06336 A20 2.10160 0.00004 0.00000 -0.00025 -0.00072 2.10089 A21 1.68574 -0.00005 0.00000 -0.00714 -0.00713 1.67860 A22 1.87543 -0.00011 0.00000 -0.00991 -0.00990 1.86553 A23 2.05877 -0.00003 0.00000 0.00484 0.00509 2.06386 A24 1.47542 0.00028 0.00000 0.03672 0.03666 1.51208 A25 2.10058 0.00024 0.00000 0.03362 0.03363 2.13421 A26 1.86992 0.00031 0.00000 0.03526 0.03522 1.90513 A27 1.47519 0.00033 0.00000 0.03517 0.03518 1.51037 A28 1.69602 -0.00024 0.00000 -0.01659 -0.01659 1.67943 A29 1.88372 -0.00030 0.00000 -0.01800 -0.01801 1.86571 A30 0.93178 0.00000 0.00000 0.00199 0.00194 0.93372 A31 1.03306 -0.00003 0.00000 0.00265 0.00262 1.03568 A32 0.77384 -0.00004 0.00000 -0.00389 -0.00390 0.76994 A33 1.03136 0.00000 0.00000 0.00404 0.00398 1.03534 A34 0.94717 -0.00001 0.00000 0.00578 0.00574 0.95291 A35 0.77355 -0.00013 0.00000 -0.00317 -0.00314 0.77041 A36 2.08095 -0.00009 0.00000 -0.00675 -0.00685 2.07410 A37 2.08116 0.00003 0.00000 -0.00323 -0.00367 2.07749 A38 2.19725 0.00034 0.00000 0.02345 0.02339 2.22064 A39 1.99585 -0.00018 0.00000 -0.00808 -0.00821 1.98763 A40 1.44230 -0.00002 0.00000 -0.00388 -0.00383 1.43846 A41 2.14046 0.00001 0.00000 0.00091 0.00087 2.14133 A42 1.46261 0.00004 0.00000 0.00103 0.00110 1.46370 A43 1.50674 0.00005 0.00000 0.01097 0.01094 1.51769 A44 1.48654 0.00010 0.00000 0.00774 0.00774 1.49428 A45 2.27352 0.00015 0.00000 0.01326 0.01324 2.28677 A46 0.75833 0.00001 0.00000 0.00177 0.00168 0.76001 A47 0.85029 0.00007 0.00000 0.00142 0.00139 0.85167 A48 0.85342 0.00006 0.00000 0.00476 0.00476 0.85819 A49 0.85781 -0.00004 0.00000 0.00078 0.00075 0.85857 A50 0.85111 -0.00001 0.00000 0.00025 0.00019 0.85130 A51 2.27204 0.00020 0.00000 0.01601 0.01604 2.28808 A52 0.72273 -0.00021 0.00000 -0.01310 -0.01323 0.70950 A53 1.13250 -0.00015 0.00000 -0.00827 -0.00835 1.12415 A54 0.86224 -0.00010 0.00000 -0.00751 -0.00752 0.85472 A55 2.36305 0.00011 0.00000 0.00956 0.00956 2.37261 A56 1.12244 0.00019 0.00000 0.01581 0.01585 1.13829 A57 1.63331 0.00002 0.00000 0.00590 0.00590 1.63922 A58 0.75685 0.00003 0.00000 0.00350 0.00347 0.76031 A59 1.48254 0.00024 0.00000 0.01339 0.01346 1.49601 A60 2.13338 0.00005 0.00000 0.00583 0.00578 2.13916 A61 1.56648 0.00015 0.00000 0.01154 0.01153 1.57802 A62 1.50159 0.00020 0.00000 0.01677 0.01681 1.51841 A63 1.43654 0.00002 0.00000 -0.00046 -0.00047 1.43607 A64 2.20871 0.00014 0.00000 0.01276 0.01267 2.22138 A65 1.99541 -0.00013 0.00000 -0.00894 -0.00914 1.98627 A66 2.08730 0.00003 0.00000 -0.00685 -0.00704 2.08026 A67 2.07426 -0.00012 0.00000 -0.00138 -0.00154 2.07272 A68 0.93215 0.00000 0.00000 0.00182 0.00178 0.93393 A69 1.68689 -0.00009 0.00000 -0.00773 -0.00769 1.67920 A70 0.77470 -0.00005 0.00000 -0.00439 -0.00441 0.77029 A71 1.03308 0.00002 0.00000 0.00283 0.00275 1.03583 A72 1.87528 -0.00014 0.00000 -0.00967 -0.00968 1.86560 A73 1.47246 0.00026 0.00000 0.03785 0.03778 1.51024 A74 2.10258 0.00020 0.00000 0.03131 0.03132 2.13390 A75 1.87656 0.00027 0.00000 0.02993 0.02992 1.90648 A76 1.69466 -0.00020 0.00000 -0.01592 -0.01595 1.67872 A77 2.06872 -0.00006 0.00000 -0.00481 -0.00461 2.06411 A78 2.10008 0.00003 0.00000 0.00067 0.00017 2.10025 A79 2.05892 -0.00002 0.00000 0.00455 0.00482 2.06374 A80 0.75959 -0.00005 0.00000 0.00030 0.00015 0.75974 A81 0.85155 -0.00001 0.00000 0.00015 0.00009 0.85165 A82 2.19620 0.00027 0.00000 0.02348 0.02331 2.21951 A83 1.44546 0.00003 0.00000 -0.00557 -0.00545 1.44001 A84 1.49981 0.00013 0.00000 0.01708 0.01705 1.51686 A85 0.85371 0.00005 0.00000 0.00472 0.00470 0.85841 A86 2.14095 0.00002 0.00000 0.00040 0.00029 2.14124 A87 1.48910 0.00011 0.00000 0.00777 0.00784 1.49694 A88 2.27197 0.00016 0.00000 0.01606 0.01605 2.28802 A89 2.08043 -0.00013 0.00000 -0.00695 -0.00709 2.07334 A90 2.08412 0.00001 0.00000 -0.00493 -0.00540 2.07873 A91 1.99590 -0.00013 0.00000 -0.00832 -0.00854 1.98736 D1 0.33094 0.00011 0.00000 -0.00583 -0.00595 0.32499 D2 3.11066 -0.00002 0.00000 -0.00036 -0.00050 3.11016 D3 2.31514 0.00037 0.00000 0.03015 0.03000 2.34513 D4 1.95822 0.00037 0.00000 0.03117 0.03101 1.98924 D5 2.93645 -0.00041 0.00000 -0.05520 -0.05510 2.88135 D6 -0.56701 -0.00054 0.00000 -0.04972 -0.04965 -0.61666 D7 -1.36254 -0.00016 0.00000 -0.01922 -0.01916 -1.38169 D8 -1.71945 -0.00016 0.00000 -0.01820 -0.01814 -1.73759 D9 -2.26013 -0.00018 0.00000 -0.03078 -0.03067 -2.29080 D10 0.51959 -0.00031 0.00000 -0.02531 -0.02522 0.49438 D11 -0.27593 0.00008 0.00000 0.00520 0.00528 -0.27065 D12 -0.63284 0.00008 0.00000 0.00621 0.00629 -0.62655 D13 -1.55141 -0.00044 0.00000 -0.05081 -0.05100 -1.60241 D14 1.22831 -0.00056 0.00000 -0.04533 -0.04555 1.18276 D15 0.43279 -0.00018 0.00000 -0.01483 -0.01505 0.41773 D16 0.07587 -0.00018 0.00000 -0.01381 -0.01404 0.06184 D17 -2.56548 0.00001 0.00000 0.00795 0.00790 -2.55758 D18 -2.16047 -0.00018 0.00000 -0.00191 -0.00198 -2.16245 D19 -2.06337 0.00004 0.00000 -0.00294 -0.00298 -2.06636 D20 -1.65835 -0.00015 0.00000 -0.01281 -0.01287 -1.67122 D21 -3.08676 -0.00002 0.00000 -0.00743 -0.00745 -3.09421 D22 -2.68175 -0.00021 0.00000 -0.01730 -0.01733 -2.69908 D23 0.89567 -0.00001 0.00000 0.00221 0.00212 0.89779 D24 0.58138 0.00054 0.00000 0.04042 0.04039 0.62177 D25 -3.10584 0.00001 0.00000 0.00182 0.00189 -3.10395 D26 -1.21501 0.00040 0.00000 0.03453 0.03467 -1.18034 D27 -2.92056 0.00041 0.00000 0.04427 0.04421 -2.87635 D28 -0.32459 -0.00012 0.00000 0.00567 0.00571 -0.31888 D29 1.56624 0.00027 0.00000 0.03838 0.03850 1.60473 D30 1.37697 0.00020 0.00000 0.01101 0.01089 1.38786 D31 -2.31025 -0.00033 0.00000 -0.02759 -0.02760 -2.33786 D32 -0.41942 0.00006 0.00000 0.00511 0.00518 -0.41424 D33 1.73365 0.00019 0.00000 0.01073 0.01068 1.74433 D34 -1.95356 -0.00034 0.00000 -0.02787 -0.02782 -1.98138 D35 -0.06274 0.00005 0.00000 0.00484 0.00497 -0.05777 D36 1.66300 0.00014 0.00000 0.01052 0.01053 1.67353 D37 2.68680 0.00021 0.00000 0.01496 0.01497 2.70177 D38 2.15223 0.00019 0.00000 0.00742 0.00748 2.15971 D39 2.07562 -0.00005 0.00000 -0.00468 -0.00466 2.07096 D40 3.09942 0.00001 0.00000 -0.00024 -0.00022 3.09920 D41 2.56484 0.00000 0.00000 -0.00778 -0.00771 2.55713 D42 2.53625 -0.00007 0.00000 -0.00523 -0.00520 2.53105 D43 -2.72313 0.00000 0.00000 -0.00079 -0.00077 -2.72390 D44 3.02547 -0.00002 0.00000 -0.00833 -0.00825 3.01723 D45 2.43340 -0.00009 0.00000 -0.01164 -0.01151 2.42189 D46 3.13488 0.00001 0.00000 0.00449 0.00455 3.13943 D47 -3.13808 0.00000 0.00000 -0.00245 -0.00243 -3.14051 D48 -2.43659 0.00010 0.00000 0.01368 0.01363 -2.42296 D49 1.72287 -0.00014 0.00000 -0.01840 -0.01840 1.70447 D50 2.42436 -0.00004 0.00000 -0.00227 -0.00234 2.42202 D51 1.46992 -0.00016 0.00000 -0.02852 -0.02859 1.44134 D52 2.49944 -0.00025 0.00000 -0.03051 -0.03077 2.46867 D53 2.00002 -0.00026 0.00000 -0.02036 -0.02065 1.97937 D54 -2.67996 -0.00019 0.00000 -0.01846 -0.01837 -2.69832 D55 -1.65044 -0.00028 0.00000 -0.02045 -0.02055 -1.67098 D56 -2.14986 -0.00029 0.00000 -0.01030 -0.01042 -2.16029 D57 -3.08432 -0.00005 0.00000 -0.00887 -0.00874 -3.09306 D58 -2.05481 -0.00014 0.00000 -0.01087 -0.01092 -2.06572 D59 -2.55423 -0.00015 0.00000 -0.00071 -0.00080 -2.55503 D60 2.73522 -0.00002 0.00000 -0.00527 -0.00514 2.73008 D61 -2.51845 -0.00011 0.00000 -0.00726 -0.00732 -2.52577 D62 -3.01787 -0.00012 0.00000 0.00290 0.00280 -3.01507 D63 -0.89296 -0.00007 0.00000 -0.00519 -0.00528 -0.89824 D64 -2.03423 -0.00006 0.00000 0.00100 0.00088 -2.03336 D65 -1.69627 0.00000 0.00000 -0.00170 -0.00174 -1.69801 D66 -1.23233 -0.00003 0.00000 -0.00549 -0.00550 -1.23783 D67 0.02526 0.00011 0.00000 0.02252 0.02260 0.04786 D68 -2.10990 0.00013 0.00000 0.01431 0.01424 -2.09566 D69 2.54758 0.00015 0.00000 0.00418 0.00428 2.55186 D70 3.01152 0.00012 0.00000 0.00040 0.00052 3.01204 D71 -2.01408 0.00027 0.00000 0.02840 0.02862 -1.98546 D72 2.13395 0.00029 0.00000 0.02019 0.02026 2.15421 D73 3.09236 0.00006 0.00000 0.00442 0.00436 3.09673 D74 -2.72688 0.00003 0.00000 0.00064 0.00061 -2.72628 D75 -1.46929 0.00018 0.00000 0.02864 0.02871 -1.44059 D76 2.67874 0.00020 0.00000 0.02043 0.02035 2.69908 D77 2.06387 0.00011 0.00000 0.00498 0.00503 2.06890 D78 2.52780 0.00008 0.00000 0.00120 0.00128 2.52908 D79 -2.49779 0.00023 0.00000 0.02920 0.02938 -2.46841 D80 1.65024 0.00025 0.00000 0.02099 0.02102 1.67125 D81 0.28044 -0.00009 0.00000 -0.00878 -0.00883 0.27161 D82 0.63908 -0.00009 0.00000 -0.01094 -0.01095 0.62813 D83 2.26360 0.00012 0.00000 0.02698 0.02691 2.29050 D84 -0.51940 0.00028 0.00000 0.02482 0.02478 -0.49462 D85 -0.85084 0.00006 0.00000 -0.00111 -0.00111 -0.85195 D86 -0.49220 0.00005 0.00000 -0.00327 -0.00324 -0.49544 D87 1.13232 0.00027 0.00000 0.03465 0.03462 1.16694 D88 -1.65068 0.00042 0.00000 0.03249 0.03249 -1.61819 D89 -0.41897 0.00015 0.00000 0.00593 0.00606 -0.41291 D90 -0.06033 0.00015 0.00000 0.00377 0.00393 -0.05640 D91 1.56419 0.00036 0.00000 0.04169 0.04179 1.60598 D92 -1.21881 0.00052 0.00000 0.03953 0.03967 -1.17915 D93 -2.31763 -0.00030 0.00000 -0.02356 -0.02346 -2.34110 D94 -1.95900 -0.00031 0.00000 -0.02572 -0.02559 -1.98458 D95 -0.33448 -0.00009 0.00000 0.01220 0.01227 -0.32221 D96 -3.11748 0.00006 0.00000 0.01004 0.01015 -3.10733 D97 1.37169 0.00017 0.00000 0.01336 0.01331 1.38500 D98 1.73032 0.00016 0.00000 0.01120 0.01118 1.74151 D99 -2.92834 0.00038 0.00000 0.04912 0.04904 -2.87930 D100 0.57184 0.00054 0.00000 0.04696 0.04692 0.61876 D101 0.43372 -0.00007 0.00000 -0.01432 -0.01444 0.41928 D102 -1.36599 -0.00020 0.00000 -0.01767 -0.01755 -1.38354 D103 2.31618 0.00034 0.00000 0.02576 0.02572 2.34190 D104 1.22592 -0.00042 0.00000 -0.04130 -0.04151 1.18441 D105 -0.57379 -0.00055 0.00000 -0.04465 -0.04462 -0.61841 D106 3.10838 -0.00001 0.00000 -0.00121 -0.00135 3.10703 D107 -1.55905 -0.00026 0.00000 -0.04157 -0.04175 -1.60079 D108 2.92442 -0.00038 0.00000 -0.04492 -0.04485 2.87957 D109 0.32341 0.00016 0.00000 -0.00149 -0.00159 0.32183 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.076054 0.001800 NO RMS Displacement 0.010385 0.001200 NO Predicted change in Energy=-5.154668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041645 -0.296238 0.683064 2 1 0 -0.859954 -0.284294 1.269945 3 1 0 -0.084607 0.083316 -0.313702 4 6 0 1.264733 -0.115300 1.316898 5 1 0 1.314735 -0.271377 2.380676 6 6 0 2.447211 -0.163365 0.588828 7 1 0 2.455846 0.227433 -0.411740 8 1 0 3.384046 -0.055334 1.106776 9 6 0 2.534191 -2.116970 0.070337 10 1 0 3.435116 -2.125633 -0.517509 11 1 0 2.662627 -2.498496 1.066265 12 6 0 1.310814 -2.298154 -0.562137 13 1 0 1.258829 -2.141831 -1.625920 14 6 0 0.129430 -2.250708 0.167994 15 1 0 0.124187 -2.639262 1.169664 16 1 0 -0.808598 -2.361594 -0.346794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 H 1.074031 1.801176 0.000000 4 C 1.389399 2.131914 2.125800 0.000000 5 H 2.122089 2.441958 3.056736 1.076328 0.000000 6 C 2.411076 3.378740 2.699169 1.389479 2.122472 7 H 2.702073 3.752926 2.546426 2.127065 3.057537 8 H 3.377752 4.253302 3.750804 2.130547 2.439578 9 C 3.146950 4.039552 3.441925 2.678082 3.198587 10 H 4.037786 5.003314 4.160462 3.480955 4.041505 11 H 3.444755 4.165664 4.014642 2.774265 2.916257 12 C 2.677497 3.482010 2.771339 2.880582 3.573232 13 H 3.196742 4.040509 2.911703 3.573100 4.422051 14 C 2.023106 2.461699 2.392804 2.677473 3.196664 15 H 2.394442 2.554303 3.107474 2.773609 2.913903 16 H 2.459516 2.632804 2.550066 3.480289 4.039386 6 7 8 9 10 6 C 0.000000 7 H 1.074213 0.000000 8 H 1.075918 1.802055 0.000000 9 C 2.023109 2.394737 2.459025 0.000000 10 H 2.459762 2.550897 2.631928 1.075780 0.000000 11 H 2.393154 3.107724 2.547769 1.074211 1.801140 12 C 2.678328 2.777105 3.480489 1.389066 2.131763 13 H 3.198700 2.918989 4.041985 2.122370 2.442348 14 C 3.147413 3.448114 4.036521 2.410456 3.378330 15 H 3.444398 4.019380 4.160206 2.699894 3.751349 16 H 4.038303 4.166998 5.000996 3.377585 4.253696 11 12 13 14 15 11 H 0.000000 12 C 2.125847 0.000000 13 H 3.057076 1.076463 0.000000 14 C 2.699143 1.389608 2.122621 0.000000 15 H 2.544442 2.126869 3.057800 1.074404 0.000000 16 H 3.750317 2.131268 2.441047 1.075732 1.801897 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 0.976886 -1.206262 0.258000 2 1 0 1.301353 -2.128706 -0.190629 3 1 0 0.819340 -1.271551 1.318405 4 6 0 1.412790 -0.001571 -0.279716 5 1 0 1.799827 -0.002885 -1.284048 6 6 0 0.979579 1.204812 0.256585 7 1 0 0.826215 1.274865 1.317483 8 1 0 1.302877 2.124588 -0.198487 9 6 0 -0.977430 1.206082 -0.256333 10 1 0 -1.299500 2.128072 0.194787 11 1 0 -0.822074 1.273476 -1.317112 12 6 0 -1.412870 0.001035 0.280098 13 1 0 -1.799640 0.000384 1.284679 14 6 0 -0.979213 -1.204373 -0.258365 15 1 0 -0.823447 -1.270964 -1.319330 16 1 0 -1.303404 -2.125622 0.192634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932251 4.0278171 2.4718286 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 231.7290839891 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) = -231.619309557 A.U. after 14 cycles Convg = 0.2511D-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 0.000308434 -0.000115910 -0.000087579 2 1 0.000051128 -0.000295348 0.000171290 3 1 -0.000185199 0.000227334 -0.000072889 4 6 -0.000025983 -0.000241470 -0.000164756 5 1 0.000015335 0.000331089 -0.000334659 6 6 -0.000212686 -0.000224492 0.000376285 7 1 0.000077045 0.000030119 0.000037281 8 1 0.000051238 -0.000032167 -0.000033433 9 6 0.000002098 0.000131756 0.000205441 10 1 -0.000024502 0.000151613 -0.000225994 11 1 0.000119003 -0.000111518 -0.000023873 12 6 -0.000287676 0.000234444 0.000031345 13 1 0.000032984 -0.000346944 0.000438204 14 6 0.000315687 0.000247432 -0.000018521 15 1 -0.000118730 -0.000080306 -0.000192507 16 1 -0.000118178 0.000094369 -0.000105635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438204 RMS 0.000191015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000332498 RMS 0.000050401 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02596 0.00341 0.00360 0.00627 0.00717 Eigenvalues --- 0.00782 0.00890 0.00927 0.00980 0.00992 Eigenvalues --- 0.01067 0.01127 0.01158 0.01270 0.01381 Eigenvalues --- 0.01534 0.02081 0.02238 0.02416 0.02617 Eigenvalues --- 0.03499 0.03874 0.04353 0.04906 0.05433 Eigenvalues --- 0.05801 0.06032 0.06710 0.16130 0.21167 Eigenvalues --- 0.22414 0.24249 0.24694 0.26178 0.27890 Eigenvalues --- 0.29245 0.29546 0.30755 0.31503 0.32281 Eigenvalues --- 0.32358 0.34316 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R27 R11 1 -0.30438 0.28783 0.19643 0.18658 -0.18441 R24 R7 R8 D2 D96 1 0.18034 -0.17426 -0.17329 0.16688 0.14873 RFO step: Lambda0=3.278814897D-08 Lambda=-2.00186977D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184773 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00003 0.00000 -0.00001 -0.00001 2.03305 R2 2.02962 0.00011 0.00000 0.00023 0.00023 2.02986 R3 2.62558 -0.00010 0.00000 0.00016 0.00016 2.62575 R4 5.05974 -0.00006 0.00000 -0.00104 -0.00104 5.05870 R5 6.04097 -0.00019 0.00000 0.00566 0.00565 6.04662 R6 3.82312 -0.00003 0.00000 -0.00410 -0.00410 3.81902 R7 4.52484 -0.00004 0.00000 -0.00218 -0.00218 4.52266 R8 4.64781 0.00002 0.00000 -0.00294 -0.00294 4.64487 R9 4.65194 -0.00005 0.00000 -0.00571 -0.00571 4.64623 R10 5.23707 0.00005 0.00000 0.00835 0.00835 5.24542 R11 4.52174 0.00003 0.00000 -0.00064 -0.00064 4.52110 R12 2.03397 -0.00026 0.00000 -0.00082 -0.00081 2.03315 R13 2.62573 -0.00009 0.00000 -0.00047 -0.00046 2.62527 R14 5.06084 -0.00003 0.00000 -0.00051 -0.00051 5.06033 R15 5.24260 0.00003 0.00000 0.00442 0.00443 5.24703 R16 5.44351 -0.00003 0.00000 -0.00162 -0.00162 5.44189 R17 5.05969 -0.00006 0.00000 -0.00048 -0.00049 5.05920 R18 5.24136 0.00002 0.00000 0.00604 0.00603 5.24739 R19 6.04445 -0.00014 0.00000 0.00495 0.00494 6.04940 R20 2.02997 0.00002 0.00000 0.00009 0.00009 2.03006 R21 2.03319 0.00003 0.00000 -0.00002 -0.00002 2.03317 R22 3.82312 -0.00002 0.00000 -0.00209 -0.00209 3.82104 R23 4.64828 0.00003 0.00000 -0.00118 -0.00117 4.64710 R24 4.52241 -0.00001 0.00000 -0.00087 -0.00086 4.52154 R25 5.06131 0.00000 0.00000 -0.00118 -0.00119 5.06012 R26 4.52540 -0.00002 0.00000 -0.00364 -0.00364 4.52176 R27 4.64688 -0.00002 0.00000 -0.00075 -0.00075 4.64614 R28 2.03293 0.00005 0.00000 0.00025 0.00025 2.03318 R29 2.02997 0.00002 0.00000 0.00003 0.00003 2.03000 R30 2.62495 0.00004 0.00000 0.00008 0.00008 2.62504 R31 2.03422 -0.00033 0.00000 -0.00087 -0.00086 2.03336 R32 2.62598 -0.00012 0.00000 -0.00032 -0.00031 2.62567 R33 2.03033 -0.00007 0.00000 -0.00017 -0.00017 2.03016 R34 2.03284 0.00011 0.00000 0.00008 0.00009 2.03293 A1 1.98649 -0.00002 0.00000 -0.00069 -0.00069 1.98580 A2 2.07993 -0.00003 0.00000 -0.00198 -0.00198 2.07795 A3 2.29060 -0.00004 0.00000 -0.00146 -0.00147 2.28913 A4 2.37390 -0.00003 0.00000 -0.00014 -0.00015 2.37374 A5 1.49963 -0.00004 0.00000 -0.00395 -0.00395 1.49568 A6 1.51881 -0.00002 0.00000 0.00108 0.00109 1.51989 A7 2.07240 0.00005 0.00000 0.00158 0.00158 2.07398 A8 1.13564 0.00009 0.00000 0.00570 0.00570 1.14135 A9 2.13940 -0.00002 0.00000 0.00133 0.00131 2.14071 A10 1.43793 -0.00004 0.00000 -0.00113 -0.00113 1.43680 A11 1.64036 0.00000 0.00000 -0.00092 -0.00092 1.63944 A12 2.22017 0.00004 0.00000 0.00173 0.00172 2.22189 A13 0.85865 -0.00002 0.00000 0.00029 0.00029 0.85895 A14 0.85167 0.00000 0.00000 0.00008 0.00008 0.85175 A15 0.71031 -0.00006 0.00000 -0.00174 -0.00174 0.70856 A16 1.12489 -0.00007 0.00000 -0.00130 -0.00130 1.12358 A17 0.85578 -0.00002 0.00000 -0.00151 -0.00150 0.85428 A18 0.76020 0.00000 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0.00000 0.00006 0.00006 2.07755 A38 2.22064 0.00003 0.00000 0.00090 0.00090 2.22154 A39 1.98763 -0.00004 0.00000 -0.00101 -0.00100 1.98663 A40 1.43846 -0.00004 0.00000 -0.00276 -0.00276 1.43570 A41 2.14133 -0.00001 0.00000 -0.00132 -0.00132 2.14001 A42 1.46370 0.00001 0.00000 0.00022 0.00022 1.46392 A43 1.51769 -0.00001 0.00000 0.00184 0.00184 1.51952 A44 1.49428 -0.00002 0.00000 -0.00070 -0.00070 1.49358 A45 2.28677 0.00000 0.00000 0.00079 0.00079 2.28755 A46 0.76001 0.00001 0.00000 0.00016 0.00016 0.76018 A47 0.85167 0.00001 0.00000 -0.00027 -0.00027 0.85140 A48 0.85819 0.00002 0.00000 0.00071 0.00071 0.85889 A49 0.85857 -0.00001 0.00000 0.00041 0.00041 0.85898 A50 0.85130 0.00000 0.00000 0.00003 0.00003 0.85133 A51 2.28808 -0.00001 0.00000 0.00011 0.00011 2.28818 A52 0.70950 -0.00006 0.00000 -0.00156 -0.00156 0.70795 A53 1.12415 -0.00005 0.00000 -0.00090 -0.00090 1.12325 A54 0.85472 -0.00002 0.00000 -0.00119 -0.00119 0.85353 A55 2.37261 -0.00001 0.00000 0.00054 0.00053 2.37314 A56 1.13829 0.00006 0.00000 0.00335 0.00335 1.14165 A57 1.63922 -0.00003 0.00000 -0.00048 -0.00048 1.63874 A58 0.76031 0.00000 0.00000 0.00011 0.00011 0.76043 A59 1.49601 -0.00002 0.00000 -0.00167 -0.00167 1.49433 A60 2.13916 0.00000 0.00000 0.00073 0.00073 2.13989 A61 1.57802 0.00001 0.00000 0.00109 0.00109 1.57911 A62 1.51841 0.00001 0.00000 0.00158 0.00158 1.51999 A63 1.43607 -0.00001 0.00000 -0.00075 -0.00075 1.43532 A64 2.22138 0.00000 0.00000 0.00027 0.00027 2.22165 A65 1.98627 0.00000 0.00000 -0.00028 -0.00028 1.98599 A66 2.08026 -0.00001 0.00000 -0.00211 -0.00211 2.07816 A67 2.07272 0.00001 0.00000 0.00177 0.00177 2.07450 A68 0.93393 -0.00002 0.00000 0.00071 0.00071 0.93464 A69 1.67920 -0.00002 0.00000 0.00052 0.00052 1.67973 A70 0.77029 0.00001 0.00000 0.00002 0.00002 0.77031 A71 1.03583 0.00001 0.00000 0.00130 0.00130 1.03713 A72 1.86560 0.00001 0.00000 0.00088 0.00088 1.86648 A73 1.51024 0.00003 0.00000 0.00483 0.00484 1.51508 A74 2.13390 0.00004 0.00000 0.00384 0.00384 2.13774 A75 1.90648 0.00005 0.00000 0.00325 0.00325 1.90972 A76 1.67872 -0.00002 0.00000 0.00043 0.00043 1.67914 A77 2.06411 0.00000 0.00000 -0.00117 -0.00117 2.06294 A78 2.10025 0.00000 0.00000 0.00243 0.00243 2.10267 A79 2.06374 0.00001 0.00000 -0.00030 -0.00029 2.06344 A80 0.75974 0.00002 0.00000 0.00045 0.00046 0.76019 A81 0.85165 -0.00001 0.00000 -0.00001 -0.00001 0.85163 A82 2.21951 0.00004 0.00000 0.00199 0.00198 2.22149 A83 1.44001 -0.00002 0.00000 -0.00219 -0.00219 1.43782 A84 1.51686 0.00000 0.00000 0.00240 0.00240 1.51927 A85 0.85841 0.00002 0.00000 0.00061 0.00061 0.85902 A86 2.14124 0.00003 0.00000 0.00044 0.00043 2.14167 A87 1.49694 -0.00005 0.00000 -0.00223 -0.00222 1.49471 A88 2.28802 -0.00003 0.00000 0.00025 0.00025 2.28827 A89 2.07334 0.00003 0.00000 0.00041 0.00041 2.07375 A90 2.07873 -0.00001 0.00000 -0.00080 -0.00080 2.07792 A91 1.98736 -0.00004 0.00000 -0.00117 -0.00117 1.98619 D1 0.32499 -0.00009 0.00000 -0.00761 -0.00761 0.31738 D2 3.11016 -0.00006 0.00000 -0.00468 -0.00469 3.10547 D3 2.34513 -0.00005 0.00000 -0.00319 -0.00320 2.34194 D4 1.98924 -0.00005 0.00000 -0.00290 -0.00290 1.98633 D5 2.88135 -0.00009 0.00000 -0.00983 -0.00983 2.87152 D6 -0.61666 -0.00006 0.00000 -0.00690 -0.00691 -0.62357 D7 -1.38169 -0.00005 0.00000 -0.00541 -0.00542 -1.38711 D8 -1.73759 -0.00005 0.00000 -0.00512 -0.00512 -1.74271 D9 -2.29080 0.00000 0.00000 -0.00407 -0.00407 -2.29486 D10 0.49438 0.00003 0.00000 -0.00115 -0.00115 0.49323 D11 -0.27065 0.00004 0.00000 0.00034 0.00034 -0.27031 D12 -0.62655 0.00004 0.00000 0.00063 0.00064 -0.62591 D13 -1.60241 -0.00007 0.00000 -0.00876 -0.00876 -1.61117 D14 1.18276 -0.00004 0.00000 -0.00583 -0.00584 1.17692 D15 0.41773 -0.00003 0.00000 -0.00434 -0.00435 0.41338 D16 0.06184 -0.00003 0.00000 -0.00405 -0.00405 0.05778 D17 -2.55758 0.00006 0.00000 0.00526 0.00526 -2.55233 D18 -2.16245 0.00004 0.00000 0.00460 0.00459 -2.15785 D19 -2.06636 -0.00002 0.00000 -0.00335 -0.00335 -2.06971 D20 -1.67122 -0.00004 0.00000 -0.00402 -0.00401 -1.67523 D21 -3.09421 -0.00003 0.00000 -0.00335 -0.00335 -3.09756 D22 -2.69908 -0.00005 0.00000 -0.00402 -0.00401 -2.70309 D23 0.89779 0.00004 0.00000 0.00371 0.00370 0.90149 D24 0.62177 0.00003 0.00000 0.00193 0.00193 0.62370 D25 -3.10395 0.00001 0.00000 0.00105 0.00105 -3.10290 D26 -1.18034 0.00005 0.00000 0.00470 0.00470 -1.17563 D27 -2.87635 0.00007 0.00000 0.00484 0.00484 -2.87151 D28 -0.31888 0.00004 0.00000 0.00395 0.00395 -0.31493 D29 1.60473 0.00008 0.00000 0.00761 0.00761 1.61234 D30 1.38786 0.00002 0.00000 -0.00056 -0.00056 1.38730 D31 -2.33786 0.00000 0.00000 -0.00145 -0.00144 -2.33930 D32 -0.41424 0.00004 0.00000 0.00221 0.00221 -0.41203 D33 1.74433 0.00001 0.00000 -0.00106 -0.00106 1.74328 D34 -1.98138 -0.00002 0.00000 -0.00194 -0.00194 -1.98332 D35 -0.05777 0.00002 0.00000 0.00171 0.00171 -0.05606 D36 1.67353 0.00002 0.00000 0.00264 0.00264 1.67617 D37 2.70177 0.00003 0.00000 0.00258 0.00258 2.70435 D38 2.15971 -0.00003 0.00000 -0.00256 -0.00256 2.15715 D39 2.07096 0.00000 0.00000 0.00016 0.00016 2.07112 D40 3.09920 0.00001 0.00000 0.00010 0.00010 3.09929 D41 2.55713 -0.00005 0.00000 -0.00504 -0.00504 2.55209 D42 2.53105 -0.00001 0.00000 -0.00068 -0.00068 2.53037 D43 -2.72390 0.00000 0.00000 -0.00074 -0.00074 -2.72464 D44 3.01723 -0.00006 0.00000 -0.00588 -0.00588 3.01134 D45 2.42189 0.00000 0.00000 -0.00216 -0.00216 2.41973 D46 3.13943 0.00001 0.00000 0.00153 0.00154 3.14097 D47 -3.14051 0.00001 0.00000 -0.00076 -0.00076 -3.14127 D48 -2.42296 0.00002 0.00000 0.00294 0.00294 -2.42002 D49 1.70447 -0.00001 0.00000 -0.00495 -0.00495 1.69952 D50 2.42202 -0.00001 0.00000 -0.00125 -0.00125 2.42076 D51 1.44134 -0.00006 0.00000 -0.00606 -0.00607 1.43527 D52 2.46867 -0.00003 0.00000 -0.00572 -0.00572 2.46295 D53 1.97937 -0.00001 0.00000 0.00134 0.00133 1.98070 D54 -2.69832 -0.00007 0.00000 -0.00483 -0.00483 -2.70315 D55 -1.67098 -0.00004 0.00000 -0.00449 -0.00449 -1.67547 D56 -2.16029 -0.00002 0.00000 0.00257 0.00257 -2.15772 D57 -3.09306 -0.00006 0.00000 -0.00436 -0.00436 -3.09742 D58 -2.06572 -0.00003 0.00000 -0.00402 -0.00402 -2.06974 D59 -2.55503 -0.00001 0.00000 0.00304 0.00304 -2.55199 D60 2.73008 -0.00006 0.00000 -0.00340 -0.00340 2.72669 D61 -2.52577 -0.00003 0.00000 -0.00305 -0.00305 -2.52882 D62 -3.01507 -0.00001 0.00000 0.00400 0.00400 -3.01106 D63 -0.89824 -0.00004 0.00000 -0.00287 -0.00287 -0.90111 D64 -2.03336 0.00003 0.00000 0.00340 0.00340 -2.02996 D65 -1.69801 -0.00003 0.00000 -0.00205 -0.00205 -1.70006 D66 -1.23783 -0.00001 0.00000 -0.00305 -0.00305 -1.24088 D67 0.04786 -0.00001 0.00000 0.00150 0.00151 0.04937 D68 -2.09566 -0.00003 0.00000 0.00048 0.00047 -2.09519 D69 2.55186 0.00002 0.00000 -0.00113 -0.00113 2.55073 D70 3.01204 0.00004 0.00000 -0.00213 -0.00213 3.00991 D71 -1.98546 0.00004 0.00000 0.00242 0.00243 -1.98303 D72 2.15421 0.00002 0.00000 0.00140 0.00139 2.15560 D73 3.09673 0.00003 0.00000 0.00180 0.00180 3.09853 D74 -2.72628 0.00005 0.00000 0.00080 0.00080 -2.72547 D75 -1.44059 0.00005 0.00000 0.00536 0.00536 -1.43523 D76 2.69908 0.00003 0.00000 0.00433 0.00432 2.70341 D77 2.06890 0.00003 0.00000 0.00180 0.00180 2.07070 D78 2.52908 0.00005 0.00000 0.00080 0.00080 2.52988 D79 -2.46841 0.00005 0.00000 0.00535 0.00535 -2.46306 D80 1.67125 0.00003 0.00000 0.00432 0.00432 1.67557 D81 0.27161 -0.00004 0.00000 -0.00144 -0.00144 0.27017 D82 0.62813 -0.00003 0.00000 -0.00204 -0.00205 0.62608 D83 2.29050 0.00001 0.00000 0.00379 0.00379 2.29429 D84 -0.49462 -0.00002 0.00000 0.00086 0.00086 -0.49377 D85 -0.85195 0.00001 0.00000 -0.00063 -0.00063 -0.85258 D86 -0.49544 0.00002 0.00000 -0.00123 -0.00123 -0.49667 D87 1.16694 0.00005 0.00000 0.00460 0.00460 1.17154 D88 -1.61819 0.00002 0.00000 0.00167 0.00167 -1.61651 D89 -0.41291 0.00003 0.00000 0.00110 0.00110 -0.41181 D90 -0.05640 0.00004 0.00000 0.00050 0.00050 -0.05590 D91 1.60598 0.00007 0.00000 0.00634 0.00633 1.61231 D92 -1.17915 0.00004 0.00000 0.00340 0.00340 -1.17574 D93 -2.34110 0.00003 0.00000 0.00059 0.00060 -2.34050 D94 -1.98458 0.00004 0.00000 -0.00001 -0.00001 -1.98459 D95 -0.32221 0.00007 0.00000 0.00583 0.00583 -0.31638 D96 -3.10733 0.00004 0.00000 0.00289 0.00290 -3.10444 D97 1.38500 0.00002 0.00000 0.00182 0.00182 1.38681 D98 1.74151 0.00003 0.00000 0.00122 0.00122 1.74272 D99 -2.87930 0.00006 0.00000 0.00705 0.00705 -2.87225 D100 0.61876 0.00003 0.00000 0.00412 0.00412 0.62288 D101 0.41928 -0.00003 0.00000 -0.00548 -0.00548 0.41380 D102 -1.38354 -0.00006 0.00000 -0.00413 -0.00413 -1.38767 D103 2.34190 -0.00001 0.00000 -0.00089 -0.00089 2.34101 D104 1.18441 -0.00005 0.00000 -0.00677 -0.00678 1.17763 D105 -0.61841 -0.00008 0.00000 -0.00543 -0.00543 -0.62384 D106 3.10703 -0.00003 0.00000 -0.00219 -0.00219 3.10484 D107 -1.60079 -0.00008 0.00000 -0.00953 -0.00954 -1.61033 D108 2.87957 -0.00010 0.00000 -0.00818 -0.00819 2.87138 D109 0.32183 -0.00006 0.00000 -0.00494 -0.00495 0.31688 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.010897 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-1.001731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041152 -0.297316 0.683715 2 1 0 -0.858395 -0.287988 1.273772 3 1 0 -0.089762 0.084898 -0.311564 4 6 0 1.264904 -0.114757 1.315992 5 1 0 1.314751 -0.265610 2.380095 6 6 0 2.447859 -0.164095 0.589249 7 1 0 2.458406 0.225852 -0.411685 8 1 0 3.384239 -0.055499 1.107877 9 6 0 2.534921 -2.116563 0.070797 10 1 0 3.434274 -2.124859 -0.519698 11 1 0 2.666544 -2.498563 1.066144 12 6 0 1.311131 -2.298423 -0.560782 13 1 0 1.260687 -2.147012 -1.624887 14 6 0 0.128448 -2.249076 0.166805 15 1 0 0.119380 -2.639899 1.167467 16 1 0 -0.808288 -2.358896 -0.350654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 H 1.074154 1.800869 0.000000 4 C 1.389486 2.130773 2.126951 0.000000 5 H 2.121501 2.438651 3.056231 1.075899 0.000000 6 C 2.412242 3.378644 2.704253 1.389233 2.121643 7 H 2.704945 3.755791 2.554028 2.127282 3.056717 8 H 3.378553 4.252237 3.755424 2.130353 2.438333 9 C 3.147096 4.037998 3.446968 2.677812 3.201202 10 H 4.037499 5.001764 4.164754 3.480867 4.044501 11 H 3.447379 4.165927 4.021141 2.776607 2.922309 12 C 2.676948 3.480557 2.775757 2.879724 3.575066 13 H 3.199732 4.043353 2.920608 3.574751 4.425210 14 C 2.020936 2.458678 2.392465 2.677215 3.200017 15 H 2.393289 2.549280 3.107377 2.776801 2.921751 16 H 2.457962 2.632475 2.547534 3.480228 4.043035 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.075907 1.801497 0.000000 9 C 2.022005 2.392812 2.458630 0.000000 10 H 2.459142 2.547514 2.633203 1.075914 0.000000 11 H 2.392697 3.106403 2.546644 1.074228 1.801100 12 C 2.677700 2.776766 3.480360 1.389110 2.130621 13 H 3.200584 2.921793 4.043749 2.121307 2.438527 14 C 3.147264 3.447989 4.037026 2.412030 3.378640 15 H 3.447572 4.022100 4.164370 2.703960 3.755038 16 H 4.037704 4.166045 5.001023 3.378371 4.252373 11 12 13 14 15 11 H 0.000000 12 C 2.126990 0.000000 13 H 3.056415 1.076006 0.000000 14 C 2.704253 1.389446 2.121920 0.000000 15 H 2.553093 2.126904 3.056593 1.074313 0.000000 16 H 3.755167 2.130668 2.439103 1.075778 1.801172 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 0.977367 -1.205926 0.257003 2 1 0 1.302202 -2.126124 -0.195938 3 1 0 0.822680 -1.276246 1.317632 4 6 0 1.412824 0.000188 -0.278102 5 1 0 1.804940 -0.000311 -1.280002 6 6 0 0.977683 1.206316 0.256574 7 1 0 0.822878 1.277781 1.317219 8 1 0 1.301021 2.126112 -0.198403 9 6 0 -0.978132 1.205816 -0.256545 10 1 0 -1.302281 2.125896 0.197296 11 1 0 -0.823246 1.276853 -1.317172 12 6 0 -1.412637 -0.000323 0.278300 13 1 0 -1.804251 -0.000389 1.280511 14 6 0 -0.977079 -1.206213 -0.257123 15 1 0 -0.823213 -1.276240 -1.318052 16 1 0 -1.300893 -2.126477 0.196260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910434 4.0309318 2.4709523 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 231.7337642715 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) = -231.619321424 A.U. after 10 cycles Convg = 0.2664D-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 0.000128260 -0.000146871 -0.000172512 2 1 -0.000030297 -0.000110870 0.000145782 3 1 -0.000016175 0.000037637 -0.000078335 4 6 0.000057776 -0.000012047 -0.000087926 5 1 0.000039990 0.000007545 -0.000048611 6 6 -0.000184984 0.000077772 0.000037486 7 1 0.000000665 -0.000003048 0.000037712 8 1 0.000035608 -0.000032986 0.000042399 9 6 -0.000072964 -0.000160166 0.000109670 10 1 -0.000017073 0.000110011 -0.000104198 11 1 -0.000012503 -0.000010389 0.000010653 12 6 0.000103397 0.000005769 -0.000085131 13 1 -0.000035295 -0.000029516 0.000120947 14 6 0.000135737 0.000180010 0.000236384 15 1 -0.000036533 0.000041442 -0.000023125 16 1 -0.000095607 0.000045708 -0.000141196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236384 RMS 0.000093023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123337 RMS 0.000021718 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02637 0.00331 0.00365 0.00623 0.00715 Eigenvalues --- 0.00782 0.00842 0.00938 0.00960 0.00990 Eigenvalues --- 0.01067 0.01128 0.01162 0.01272 0.01370 Eigenvalues --- 0.01526 0.02083 0.02221 0.02415 0.02612 Eigenvalues --- 0.03498 0.03873 0.04343 0.04910 0.05433 Eigenvalues --- 0.05800 0.06029 0.06704 0.16126 0.21158 Eigenvalues --- 0.22396 0.24241 0.24686 0.26166 0.27886 Eigenvalues --- 0.29208 0.29520 0.30759 0.31496 0.32268 Eigenvalues --- 0.32352 0.34313 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R11 R27 1 -0.31046 0.28211 0.18915 -0.18628 0.18370 R7 R8 R24 D2 D96 1 -0.17948 -0.17744 0.17729 0.15828 0.15300 RFO step: Lambda0=5.483160490D-07 Lambda=-2.08757773D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059107 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00009 0.00000 0.00011 0.00011 2.03316 R2 2.02986 0.00005 0.00000 0.00012 0.00012 2.02997 R3 2.62575 -0.00001 0.00000 -0.00060 -0.00059 2.62515 R4 5.05870 -0.00002 0.00000 0.00040 0.00040 5.05910 R5 6.04662 -0.00006 0.00000 0.00100 0.00100 6.04762 R6 3.81902 -0.00005 0.00000 -0.00021 -0.00021 3.81881 R7 4.52266 -0.00004 0.00000 -0.00167 -0.00167 4.52099 R8 4.64487 0.00001 0.00000 -0.00060 -0.00060 4.64427 R9 4.64623 -0.00002 0.00000 -0.00321 -0.00321 4.64302 R10 5.24542 0.00001 0.00000 0.00246 0.00246 5.24788 R11 4.52110 -0.00001 0.00000 0.00020 0.00020 4.52131 R12 2.03315 -0.00002 0.00000 -0.00010 -0.00010 2.03305 R13 2.62527 -0.00010 0.00000 0.00031 0.00031 2.62559 R14 5.06033 -0.00002 0.00000 -0.00147 -0.00147 5.05886 R15 5.24703 -0.00001 0.00000 -0.00014 -0.00014 5.24688 R16 5.44189 0.00000 0.00000 -0.00047 -0.00047 5.44142 R17 5.05920 -0.00004 0.00000 -0.00062 -0.00062 5.05859 R18 5.24739 -0.00001 0.00000 -0.00033 -0.00033 5.24706 R19 6.04940 -0.00004 0.00000 -0.00213 -0.00213 6.04726 R20 2.03006 -0.00002 0.00000 -0.00011 -0.00011 2.02995 R21 2.03317 0.00003 0.00000 0.00006 0.00006 2.03323 R22 3.82104 0.00002 0.00000 -0.00312 -0.00312 3.81791 R23 4.64710 0.00002 0.00000 -0.00286 -0.00286 4.64425 R24 4.52154 0.00002 0.00000 -0.00207 -0.00207 4.51947 R25 5.06012 -0.00002 0.00000 -0.00143 -0.00143 5.05869 R26 4.52176 0.00000 0.00000 -0.00184 -0.00184 4.51992 R27 4.64614 0.00002 0.00000 -0.00293 -0.00293 4.64321 R28 2.03318 0.00002 0.00000 0.00006 0.00006 2.03324 R29 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R30 2.62504 -0.00005 0.00000 0.00046 0.00046 2.62550 R31 2.03336 -0.00008 0.00000 -0.00030 -0.00030 2.03306 R32 2.62567 0.00001 0.00000 -0.00036 -0.00036 2.62531 R33 2.03016 -0.00002 0.00000 -0.00006 -0.00006 2.03010 R34 2.03293 0.00012 0.00000 0.00027 0.00027 2.03320 A1 1.98580 0.00001 0.00000 0.00055 0.00055 1.98636 A2 2.07795 -0.00003 0.00000 -0.00043 -0.00043 2.07751 A3 2.28913 -0.00001 0.00000 -0.00210 -0.00210 2.28702 A4 2.37374 0.00000 0.00000 -0.00139 -0.00139 2.37235 A5 1.49568 -0.00003 0.00000 -0.00298 -0.00298 1.49271 A6 1.51989 -0.00001 0.00000 -0.00077 -0.00077 1.51912 A7 2.07398 0.00002 0.00000 0.00085 0.00085 2.07483 A8 1.14135 0.00002 0.00000 0.00121 0.00121 1.14256 A9 2.14071 0.00000 0.00000 0.00021 0.00021 2.14092 A10 1.43680 -0.00002 0.00000 -0.00088 -0.00088 1.43592 A11 1.63944 0.00000 0.00000 -0.00030 -0.00030 1.63913 A12 2.22189 0.00004 0.00000 0.00011 0.00010 2.22200 A13 0.85895 0.00001 0.00000 0.00029 0.00029 0.85924 A14 0.85175 0.00002 0.00000 -0.00026 -0.00025 0.85149 A15 0.70856 0.00000 0.00000 -0.00046 -0.00046 0.70811 A16 1.12358 0.00000 0.00000 -0.00003 -0.00003 1.12355 A17 0.85428 0.00001 0.00000 -0.00071 -0.00071 0.85357 A18 0.76033 0.00002 0.00000 0.00028 0.00028 0.76061 A19 2.06285 0.00001 0.00000 0.00007 0.00007 2.06292 A20 2.10277 -0.00001 0.00000 0.00030 0.00030 2.10308 A21 1.67890 -0.00002 0.00000 0.00049 0.00049 1.67939 A22 1.86591 -0.00001 0.00000 0.00052 0.00052 1.86643 A23 2.06344 0.00000 0.00000 -0.00059 -0.00059 2.06285 A24 1.51600 0.00000 0.00000 -0.00047 -0.00047 1.51554 A25 2.13828 0.00000 0.00000 -0.00027 -0.00027 2.13801 A26 1.90967 0.00000 0.00000 0.00015 0.00015 1.90982 A27 1.51528 0.00000 0.00000 0.00009 0.00009 1.51537 A28 1.67961 0.00000 0.00000 -0.00043 -0.00043 1.67918 A29 1.86607 0.00001 0.00000 0.00002 0.00002 1.86609 A30 0.93448 -0.00001 0.00000 0.00025 0.00025 0.93473 A31 1.03675 0.00000 0.00000 0.00074 0.00074 1.03749 A32 0.77021 0.00000 0.00000 0.00019 0.00019 0.77040 A33 1.03703 -0.00001 0.00000 0.00042 0.00042 1.03745 A34 0.95539 0.00000 0.00000 0.00095 0.00095 0.95635 A35 0.77015 0.00001 0.00000 0.00026 0.00026 0.77041 A36 2.07474 0.00001 0.00000 -0.00009 -0.00010 2.07465 A37 2.07755 -0.00001 0.00000 -0.00034 -0.00034 2.07721 A38 2.22154 0.00001 0.00000 0.00081 0.00081 2.22235 A39 1.98663 0.00000 0.00000 -0.00014 -0.00014 1.98649 A40 1.43570 -0.00001 0.00000 -0.00013 -0.00013 1.43557 A41 2.14001 -0.00001 0.00000 0.00074 0.00074 2.14075 A42 1.46392 0.00000 0.00000 0.00063 0.00063 1.46456 A43 1.51952 0.00000 0.00000 0.00027 0.00027 1.51980 A44 1.49358 -0.00002 0.00000 -0.00053 -0.00053 1.49305 A45 2.28755 -0.00002 0.00000 0.00011 0.00011 2.28767 A46 0.76018 0.00001 0.00000 0.00056 0.00056 0.76074 A47 0.85140 -0.00001 0.00000 0.00019 0.00019 0.85159 A48 0.85889 0.00000 0.00000 0.00048 0.00048 0.85937 A49 0.85898 -0.00002 0.00000 0.00033 0.00033 0.85930 A50 0.85133 -0.00002 0.00000 0.00037 0.00037 0.85170 A51 2.28818 -0.00003 0.00000 0.00010 0.00010 2.28829 A52 0.70795 -0.00002 0.00000 0.00015 0.00015 0.70810 A53 1.12325 -0.00002 0.00000 0.00036 0.00036 1.12360 A54 0.85353 -0.00002 0.00000 0.00013 0.00013 0.85366 A55 2.37314 -0.00002 0.00000 0.00047 0.00047 2.37361 A56 1.14165 0.00000 0.00000 0.00047 0.00047 1.14212 A57 1.63874 0.00002 0.00000 0.00037 0.00037 1.63910 A58 0.76043 0.00000 0.00000 0.00038 0.00038 0.76080 A59 1.49433 -0.00001 0.00000 -0.00065 -0.00065 1.49368 A60 2.13989 -0.00001 0.00000 0.00050 0.00050 2.14038 A61 1.57911 0.00000 0.00000 0.00055 0.00055 1.57965 A62 1.51999 0.00000 0.00000 0.00031 0.00031 1.52030 A63 1.43532 -0.00001 0.00000 -0.00011 -0.00011 1.43521 A64 2.22165 0.00000 0.00000 0.00081 0.00081 2.22245 A65 1.98599 0.00002 0.00000 0.00042 0.00042 1.98641 A66 2.07816 -0.00003 0.00000 -0.00111 -0.00111 2.07705 A67 2.07450 0.00002 0.00000 0.00023 0.00023 2.07473 A68 0.93464 -0.00002 0.00000 0.00014 0.00014 0.93478 A69 1.67973 -0.00001 0.00000 -0.00052 -0.00052 1.67921 A70 0.77031 0.00001 0.00000 -0.00002 -0.00002 0.77029 A71 1.03713 -0.00001 0.00000 0.00041 0.00041 1.03754 A72 1.86648 0.00001 0.00000 -0.00031 -0.00031 1.86617 A73 1.51508 -0.00001 0.00000 0.00062 0.00062 1.51569 A74 2.13774 0.00000 0.00000 0.00045 0.00045 2.13819 A75 1.90972 0.00001 0.00000 0.00048 0.00048 1.91020 A76 1.67914 -0.00004 0.00000 0.00006 0.00006 1.67921 A77 2.06294 0.00002 0.00000 0.00008 0.00008 2.06302 A78 2.10267 -0.00003 0.00000 0.00008 0.00008 2.10275 A79 2.06344 0.00001 0.00000 -0.00027 -0.00027 2.06317 A80 0.76019 0.00003 0.00000 0.00048 0.00048 0.76067 A81 0.85163 0.00001 0.00000 0.00009 0.00009 0.85173 A82 2.22149 0.00003 0.00000 0.00091 0.00091 2.22239 A83 1.43782 -0.00002 0.00000 -0.00217 -0.00217 1.43565 A84 1.51927 -0.00001 0.00000 0.00045 0.00045 1.51972 A85 0.85902 0.00002 0.00000 0.00019 0.00019 0.85921 A86 2.14167 0.00002 0.00000 -0.00105 -0.00105 2.14062 A87 1.49471 -0.00003 0.00000 -0.00131 -0.00131 1.49341 A88 2.28827 -0.00001 0.00000 -0.00045 -0.00045 2.28782 A89 2.07375 0.00003 0.00000 0.00114 0.00114 2.07489 A90 2.07792 -0.00003 0.00000 -0.00088 -0.00088 2.07704 A91 1.98619 -0.00001 0.00000 0.00018 0.00018 1.98636 D1 0.31738 -0.00001 0.00000 -0.00268 -0.00268 0.31470 D2 3.10547 -0.00002 0.00000 -0.00349 -0.00349 3.10198 D3 2.34194 -0.00002 0.00000 -0.00284 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-3.09870 D22 -2.70309 -0.00001 0.00000 -0.00142 -0.00142 -2.70451 D23 0.90149 -0.00001 0.00000 0.00107 0.00107 0.90257 D24 0.62370 0.00001 0.00000 0.00124 0.00124 0.62494 D25 -3.10290 0.00002 0.00000 0.00014 0.00014 -3.10276 D26 -1.17563 0.00001 0.00000 0.00092 0.00092 -1.17471 D27 -2.87151 0.00001 0.00000 0.00056 0.00056 -2.87095 D28 -0.31493 0.00001 0.00000 -0.00054 -0.00054 -0.31547 D29 1.61234 0.00001 0.00000 0.00024 0.00024 1.61258 D30 1.38730 0.00001 0.00000 0.00089 0.00089 1.38819 D31 -2.33930 0.00001 0.00000 -0.00022 -0.00022 -2.33952 D32 -0.41203 0.00001 0.00000 0.00057 0.00057 -0.41146 D33 1.74328 0.00000 0.00000 0.00065 0.00065 1.74393 D34 -1.98332 0.00001 0.00000 -0.00045 -0.00045 -1.98377 D35 -0.05606 0.00000 0.00000 0.00033 0.00033 -0.05572 D36 1.67617 0.00000 0.00000 0.00038 0.00038 1.67655 D37 2.70435 0.00001 0.00000 0.00057 0.00057 2.70492 D38 2.15715 -0.00002 0.00000 -0.00130 -0.00131 2.15584 D39 2.07112 0.00000 0.00000 0.00000 0.00000 2.07112 D40 3.09929 0.00001 0.00000 0.00020 0.00020 3.09949 D41 2.55209 -0.00002 0.00000 -0.00168 -0.00168 2.55041 D42 2.53037 -0.00001 0.00000 -0.00028 -0.00028 2.53009 D43 -2.72464 0.00001 0.00000 -0.00009 -0.00009 -2.72472 D44 3.01134 -0.00002 0.00000 -0.00196 -0.00196 3.00939 D45 2.41973 0.00001 0.00000 -0.00007 -0.00007 2.41966 D46 3.14097 0.00000 0.00000 0.00047 0.00047 3.14144 D47 -3.14127 -0.00001 0.00000 -0.00025 -0.00025 -3.14151 D48 -2.42002 -0.00001 0.00000 0.00029 0.00029 -2.41973 D49 1.69952 -0.00001 0.00000 -0.00147 -0.00147 1.69806 D50 2.42076 -0.00001 0.00000 -0.00093 -0.00093 2.41984 D51 1.43527 -0.00002 0.00000 -0.00101 -0.00101 1.43426 D52 2.46295 0.00001 0.00000 -0.00047 -0.00047 2.46248 D53 1.98070 0.00003 0.00000 0.00222 0.00222 1.98292 D54 -2.70315 -0.00002 0.00000 -0.00182 -0.00182 -2.70497 D55 -1.67547 0.00001 0.00000 -0.00129 -0.00129 -1.67676 D56 -2.15772 0.00003 0.00000 0.00140 0.00140 -2.15631 D57 -3.09742 -0.00003 0.00000 -0.00159 -0.00159 -3.09901 D58 -2.06974 0.00000 0.00000 -0.00105 -0.00105 -2.07080 D59 -2.55199 0.00002 0.00000 0.00164 0.00164 -2.55035 D60 2.72669 -0.00003 0.00000 -0.00148 -0.00148 2.72520 D61 -2.52882 0.00000 0.00000 -0.00095 -0.00095 -2.52977 D62 -3.01106 0.00002 0.00000 0.00174 0.00174 -3.00932 D63 -0.90111 -0.00001 0.00000 -0.00162 -0.00162 -0.90272 D64 -2.02996 -0.00001 0.00000 0.00040 0.00039 -2.02956 D65 -1.70006 0.00000 0.00000 -0.00012 -0.00012 -1.70018 D66 -1.24088 0.00001 0.00000 -0.00045 -0.00045 -1.24133 D67 0.04937 -0.00001 0.00000 0.00022 0.00022 0.04959 D68 -2.09519 -0.00001 0.00000 0.00032 0.00032 -2.09487 D69 2.55073 0.00000 0.00000 -0.00054 -0.00054 2.55018 D70 3.00991 0.00002 0.00000 -0.00087 -0.00087 3.00904 D71 -1.98303 0.00000 0.00000 -0.00020 -0.00020 -1.98323 D72 2.15560 0.00000 0.00000 -0.00010 -0.00010 2.15550 D73 3.09853 0.00002 0.00000 0.00061 0.00061 3.09914 D74 -2.72547 0.00003 0.00000 0.00029 0.00029 -2.72519 D75 -1.43523 0.00001 0.00000 0.00095 0.00095 -1.43427 D76 2.70341 0.00001 0.00000 0.00106 0.00106 2.70446 D77 2.07070 0.00000 0.00000 0.00015 0.00015 2.07085 D78 2.52988 0.00001 0.00000 -0.00017 -0.00017 2.52970 D79 -2.46306 -0.00001 0.00000 0.00049 0.00049 -2.46257 D80 1.67557 0.00000 0.00000 0.00059 0.00059 1.67617 D81 0.27017 -0.00001 0.00000 0.00014 0.00014 0.27031 D82 0.62608 -0.00001 0.00000 -0.00015 -0.00015 0.62593 D83 2.29429 0.00000 0.00000 0.00044 0.00044 2.29473 D84 -0.49377 0.00000 0.00000 0.00086 0.00086 -0.49291 D85 -0.85258 0.00001 0.00000 -0.00025 -0.00025 -0.85282 D86 -0.49667 0.00001 0.00000 -0.00053 -0.00053 -0.49720 D87 1.17154 0.00002 0.00000 0.00006 0.00006 1.17160 D88 -1.61651 0.00002 0.00000 0.00047 0.00047 -1.61604 D89 -0.41181 0.00000 0.00000 0.00020 0.00020 -0.41161 D90 -0.05590 0.00000 0.00000 -0.00009 -0.00009 -0.05599 D91 1.61231 0.00000 0.00000 0.00050 0.00050 1.61281 D92 -1.17574 0.00001 0.00000 0.00092 0.00092 -1.17482 D93 -2.34050 0.00003 0.00000 0.00016 0.00016 -2.34034 D94 -1.98459 0.00003 0.00000 -0.00013 -0.00013 -1.98472 D95 -0.31638 0.00003 0.00000 0.00046 0.00046 -0.31592 D96 -3.10444 0.00004 0.00000 0.00087 0.00087 -3.10356 D97 1.38681 0.00000 0.00000 0.00085 0.00085 1.38767 D98 1.74272 0.00001 0.00000 0.00057 0.00057 1.74329 D99 -2.87225 0.00001 0.00000 0.00116 0.00116 -2.87110 D100 0.62288 0.00001 0.00000 0.00157 0.00157 0.62445 D101 0.41380 -0.00001 0.00000 -0.00144 -0.00144 0.41235 D102 -1.38767 -0.00002 0.00000 0.00001 0.00001 -1.38766 D103 2.34101 -0.00001 0.00000 -0.00085 -0.00085 2.34016 D104 1.17763 0.00000 0.00000 -0.00230 -0.00230 1.17532 D105 -0.62384 -0.00002 0.00000 -0.00085 -0.00085 -0.62469 D106 3.10484 -0.00001 0.00000 -0.00171 -0.00171 3.10312 D107 -1.61033 0.00000 0.00000 -0.00196 -0.00196 -1.61229 D108 2.87138 -0.00002 0.00000 -0.00050 -0.00050 2.87088 D109 0.31688 -0.00001 0.00000 -0.00137 -0.00137 0.31551 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004202 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-7.695278D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041173 -0.297151 0.683796 2 1 0 -0.857790 -0.290212 1.274885 3 1 0 -0.091135 0.085304 -0.311273 4 6 0 1.264844 -0.114602 1.315541 5 1 0 1.315088 -0.265380 2.379583 6 6 0 2.447993 -0.164860 0.588861 7 1 0 2.458959 0.225394 -0.411884 8 1 0 3.384215 -0.056266 1.107847 9 6 0 2.535087 -2.115876 0.071394 10 1 0 3.433898 -2.124042 -0.519984 11 1 0 2.667239 -2.497974 1.066642 12 6 0 1.311266 -2.298655 -0.560398 13 1 0 1.260894 -2.148071 -1.624463 14 6 0 0.128503 -2.248736 0.166658 15 1 0 0.117794 -2.638888 1.167532 16 1 0 -0.807776 -2.357793 -0.352090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075903 0.000000 3 H 1.074216 1.801296 0.000000 4 C 1.389171 2.130274 2.127243 0.000000 5 H 2.121217 2.437698 3.056329 1.075846 0.000000 6 C 2.412323 3.378542 2.705549 1.389400 2.121382 7 H 2.705413 3.756576 2.555920 2.127323 3.056401 8 H 3.378428 4.251733 3.756594 2.130322 2.437688 9 C 3.146809 4.036466 3.447995 2.677035 3.200073 10 H 4.036979 5.000307 4.165408 3.480201 4.043694 11 H 3.447668 4.164542 4.022512 2.776531 2.921746 12 C 2.677158 3.479499 2.777059 2.879478 3.574592 13 H 3.200263 4.043103 2.922399 3.574722 4.424912 14 C 2.020826 2.456981 2.392572 2.676888 3.199800 15 H 2.392405 2.545500 3.106725 2.776627 2.921664 16 H 2.457644 2.631433 2.546363 3.479749 4.043115 6 7 8 9 10 6 C 0.000000 7 H 1.074201 0.000000 8 H 1.075941 1.801392 0.000000 9 C 2.020352 2.391840 2.457081 0.000000 10 H 2.457629 2.545985 2.632110 1.075944 0.000000 11 H 2.391603 3.105825 2.545131 1.074235 1.801381 12 C 2.676944 2.776703 3.479723 1.389355 2.130185 13 H 3.200178 2.922165 4.043472 2.121447 2.437703 14 C 3.146559 3.447761 4.036387 2.412131 3.378263 15 H 3.447537 4.022403 4.164494 2.705249 3.756238 16 H 4.036630 4.165091 5.000123 3.378253 4.251426 11 12 13 14 15 11 H 0.000000 12 C 2.127357 0.000000 13 H 3.056515 1.075847 0.000000 14 C 2.705046 1.389256 2.121452 0.000000 15 H 2.555330 2.127411 3.056602 1.074283 0.000000 16 H 3.756086 2.130077 2.437686 1.075923 1.801373 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 0.978771 -1.204942 0.256946 2 1 0 1.303008 -2.124352 -0.198163 3 1 0 0.824468 -1.276898 1.317584 4 6 0 1.412714 0.001612 -0.277578 5 1 0 1.804894 0.002011 -1.279396 6 6 0 0.975507 1.207378 0.256660 7 1 0 0.820930 1.279020 1.317265 8 1 0 1.298076 2.127378 -0.198530 9 6 0 -0.978538 1.204939 -0.256687 10 1 0 -1.303979 2.124139 0.198081 11 1 0 -0.823831 1.276752 -1.317295 12 6 0 -1.412700 -0.001776 0.277775 13 1 0 -1.805057 -0.002312 1.279525 14 6 0 -0.975612 -1.207190 -0.256980 15 1 0 -0.820892 -1.278576 -1.317663 16 1 0 -1.298465 -2.127283 0.197779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910552 4.0329298 2.4714654 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 231.7546435040 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) = -231.619322282 A.U. after 9 cycles Convg = 0.5881D-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 0.000006274 0.000003574 -0.000053683 2 1 -0.000027858 0.000031203 0.000069828 3 1 0.000012431 -0.000014834 -0.000025035 4 6 0.000057057 -0.000019747 -0.000020575 5 1 0.000002788 -0.000017975 -0.000000376 6 6 -0.000060096 -0.000058514 -0.000062509 7 1 0.000001355 0.000047384 -0.000015353 8 1 0.000021568 0.000010448 0.000029932 9 6 -0.000021795 0.000048491 0.000058634 10 1 0.000035227 0.000044494 -0.000018503 11 1 -0.000007148 -0.000056152 -0.000018646 12 6 -0.000016327 -0.000000279 0.000153025 13 1 -0.000010203 0.000006515 0.000013257 14 6 0.000036732 -0.000073067 -0.000047677 15 1 0.000025275 0.000020106 -0.000035947 16 1 -0.000055280 0.000028351 -0.000026372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153025 RMS 0.000041607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043765 RMS 0.000009382 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02694 0.00237 0.00374 0.00533 0.00714 Eigenvalues --- 0.00792 0.00814 0.00934 0.00960 0.00999 Eigenvalues --- 0.01089 0.01130 0.01150 0.01276 0.01440 Eigenvalues --- 0.01536 0.02079 0.02189 0.02414 0.02606 Eigenvalues --- 0.03510 0.03878 0.04326 0.04908 0.05433 Eigenvalues --- 0.05801 0.06029 0.06737 0.16123 0.21146 Eigenvalues --- 0.22381 0.24235 0.24682 0.26157 0.27887 Eigenvalues --- 0.29153 0.29509 0.30763 0.31495 0.32267 Eigenvalues --- 0.32350 0.34308 Eigenvectors required to have negative eigenvalues: R6 R22 R26 R27 R11 1 -0.30457 0.29246 0.18969 0.18961 -0.17964 R24 R8 R7 D2 D96 1 0.17656 -0.17191 -0.16960 0.15734 0.14684 RFO step: Lambda0=1.342546475D-08 Lambda=-1.06324129D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066070 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00003 0.00000 0.00044 0.00044 2.03361 R2 2.02997 0.00000 0.00000 0.00008 0.00008 2.03006 R3 2.62515 0.00001 0.00000 0.00016 0.00016 2.62531 R4 5.05910 -0.00001 0.00000 -0.00013 -0.00013 5.05896 R5 6.04762 -0.00002 0.00000 -0.00040 -0.00040 6.04722 R6 3.81881 0.00001 0.00000 -0.00042 -0.00042 3.81839 R7 4.52099 0.00000 0.00000 -0.00096 -0.00096 4.52003 R8 4.64427 0.00001 0.00000 -0.00131 -0.00131 4.64296 R9 4.64302 0.00004 0.00000 0.00163 0.00163 4.64465 R10 5.24788 -0.00001 0.00000 0.00182 0.00182 5.24970 R11 4.52131 0.00000 0.00000 -0.00080 -0.00080 4.52050 R12 2.03305 0.00001 0.00000 -0.00004 -0.00004 2.03301 R13 2.62559 -0.00001 0.00000 -0.00025 -0.00025 2.62534 R14 5.05886 -0.00002 0.00000 -0.00123 -0.00123 5.05763 R15 5.24688 0.00000 0.00000 0.00251 0.00251 5.24939 R16 5.44142 -0.00002 0.00000 -0.00144 -0.00144 5.43998 R17 5.05859 0.00001 0.00000 0.00046 0.00046 5.05904 R18 5.24706 -0.00001 0.00000 0.00193 0.00193 5.24899 R19 6.04726 -0.00002 0.00000 -0.00229 -0.00229 6.04497 R20 2.02995 0.00001 0.00000 0.00003 0.00003 2.02997 R21 2.03323 0.00003 0.00000 0.00013 0.00013 2.03336 R22 3.81791 -0.00001 0.00000 -0.00101 -0.00101 3.81690 R23 4.64425 0.00000 0.00000 -0.00343 -0.00343 4.64082 R24 4.51947 0.00001 0.00000 0.00284 0.00284 4.52232 R25 5.05869 -0.00001 0.00000 -0.00160 -0.00160 5.05709 R26 4.51992 0.00002 0.00000 0.00141 0.00141 4.52134 R27 4.64321 0.00000 0.00000 -0.00065 -0.00065 4.64256 R28 2.03324 0.00003 0.00000 0.00000 0.00001 2.03324 R29 2.03001 -0.00001 0.00000 -0.00002 -0.00002 2.02999 R30 2.62550 0.00000 0.00000 -0.00017 -0.00017 2.62533 R31 2.03306 0.00000 0.00000 0.00006 0.00006 2.03312 R32 2.62531 -0.00002 0.00000 -0.00023 -0.00023 2.62508 R33 2.03010 -0.00002 0.00000 -0.00013 -0.00013 2.02997 R34 2.03320 0.00004 0.00000 0.00012 0.00012 2.03332 A1 1.98636 0.00001 0.00000 0.00036 0.00036 1.98671 A2 2.07751 -0.00001 0.00000 -0.00125 -0.00125 2.07626 A3 2.28702 0.00000 0.00000 0.00092 0.00092 2.28794 A4 2.37235 0.00001 0.00000 0.00189 0.00189 2.37424 A5 1.49271 0.00001 0.00000 -0.00019 -0.00019 1.49252 A6 1.51912 0.00000 0.00000 0.00196 0.00197 1.52109 A7 2.07483 0.00000 0.00000 0.00028 0.00028 2.07512 A8 1.14256 0.00000 0.00000 0.00090 0.00091 1.14346 A9 2.14092 -0.00001 0.00000 -0.00037 -0.00037 2.14055 A10 1.43592 0.00000 0.00000 -0.00127 -0.00127 1.43465 A11 1.63913 -0.00001 0.00000 -0.00090 -0.00090 1.63824 A12 2.22200 0.00001 0.00000 0.00054 0.00054 2.22253 A13 0.85924 -0.00001 0.00000 0.00000 0.00000 0.85924 A14 0.85149 0.00001 0.00000 0.00015 0.00015 0.85164 A15 0.70811 0.00000 0.00000 -0.00020 -0.00020 0.70791 A16 1.12355 -0.00001 0.00000 -0.00006 -0.00006 1.12349 A17 0.85357 0.00001 0.00000 -0.00014 -0.00014 0.85343 A18 0.76061 0.00001 0.00000 0.00024 0.00024 0.76085 A19 2.06292 0.00000 0.00000 -0.00038 -0.00038 2.06253 A20 2.10308 0.00000 0.00000 0.00050 0.00050 2.10358 A21 1.67939 0.00000 0.00000 0.00053 0.00053 1.67992 A22 1.86643 0.00000 0.00000 0.00000 0.00000 1.86643 A23 2.06285 0.00000 0.00000 -0.00025 -0.00025 2.06260 A24 1.51554 0.00000 0.00000 -0.00055 -0.00055 1.51499 A25 2.13801 0.00000 0.00000 -0.00039 -0.00039 2.13762 A26 1.90982 0.00000 0.00000 0.00025 0.00025 1.91007 A27 1.51537 0.00000 0.00000 0.00037 0.00037 1.51574 A28 1.67918 0.00000 0.00000 -0.00006 -0.00006 1.67912 A29 1.86609 0.00000 0.00000 0.00027 0.00027 1.86636 A30 0.93473 0.00000 0.00000 0.00030 0.00030 0.93503 A31 1.03749 0.00000 0.00000 0.00035 0.00035 1.03784 A32 0.77040 0.00000 0.00000 -0.00011 -0.00011 0.77029 A33 1.03745 0.00000 0.00000 0.00022 0.00022 1.03767 A34 0.95635 -0.00001 0.00000 0.00044 0.00044 0.95678 A35 0.77041 -0.00001 0.00000 -0.00008 -0.00008 0.77033 A36 2.07465 0.00000 0.00000 -0.00006 -0.00006 2.07459 A37 2.07721 -0.00001 0.00000 -0.00067 -0.00067 2.07654 A38 2.22235 0.00001 0.00000 0.00039 0.00039 2.22274 A39 1.98649 0.00000 0.00000 0.00000 0.00000 1.98648 A40 1.43557 0.00000 0.00000 0.00080 0.00080 1.43637 A41 2.14075 0.00001 0.00000 0.00089 0.00089 2.14164 A42 1.46456 0.00001 0.00000 0.00102 0.00102 1.46558 A43 1.51980 0.00000 0.00000 0.00017 0.00017 1.51997 A44 1.49305 0.00000 0.00000 0.00012 0.00012 1.49317 A45 2.28767 0.00000 0.00000 0.00030 0.00030 2.28796 A46 0.76074 0.00001 0.00000 0.00010 0.00010 0.76083 A47 0.85159 0.00001 0.00000 0.00039 0.00039 0.85197 A48 0.85937 0.00000 0.00000 -0.00008 -0.00008 0.85929 A49 0.85930 0.00000 0.00000 -0.00001 -0.00001 0.85929 A50 0.85170 0.00000 0.00000 -0.00002 -0.00002 0.85169 A51 2.28829 -0.00001 0.00000 -0.00144 -0.00144 2.28685 A52 0.70810 0.00000 0.00000 0.00028 0.00028 0.70838 A53 1.12360 0.00001 0.00000 0.00014 0.00014 1.12374 A54 0.85366 0.00000 0.00000 -0.00002 -0.00002 0.85364 A55 2.37361 -0.00001 0.00000 -0.00115 -0.00115 2.37247 A56 1.14212 0.00001 0.00000 0.00169 0.00169 1.14381 A57 1.63910 0.00000 0.00000 0.00010 0.00010 1.63920 A58 0.76080 0.00001 0.00000 -0.00002 -0.00002 0.76078 A59 1.49368 -0.00001 0.00000 -0.00149 -0.00149 1.49219 A60 2.14038 0.00002 0.00000 0.00196 0.00196 2.14234 A61 1.57965 0.00000 0.00000 -0.00027 -0.00027 1.57938 A62 1.52030 -0.00001 0.00000 -0.00114 -0.00114 1.51915 A63 1.43521 0.00001 0.00000 0.00178 0.00178 1.43699 A64 2.22245 0.00000 0.00000 -0.00023 -0.00023 2.22222 A65 1.98641 0.00000 0.00000 0.00002 0.00002 1.98643 A66 2.07705 0.00001 0.00000 -0.00005 -0.00005 2.07699 A67 2.07473 -0.00002 0.00000 -0.00013 -0.00013 2.07459 A68 0.93478 0.00000 0.00000 0.00030 0.00030 0.93508 A69 1.67921 0.00000 0.00000 0.00016 0.00016 1.67938 A70 0.77029 0.00000 0.00000 0.00011 0.00011 0.77040 A71 1.03754 0.00000 0.00000 0.00040 0.00040 1.03793 A72 1.86617 0.00000 0.00000 0.00047 0.00047 1.86664 A73 1.51569 -0.00001 0.00000 -0.00014 -0.00014 1.51556 A74 2.13819 0.00000 0.00000 -0.00076 -0.00076 2.13742 A75 1.91020 -0.00001 0.00000 -0.00110 -0.00110 1.90910 A76 1.67921 0.00001 0.00000 0.00076 0.00076 1.67997 A77 2.06302 0.00000 0.00000 -0.00056 -0.00056 2.06246 A78 2.10275 0.00001 0.00000 0.00103 0.00103 2.10379 A79 2.06317 -0.00001 0.00000 -0.00070 -0.00070 2.06247 A80 0.76067 0.00001 0.00000 0.00011 0.00011 0.76078 A81 0.85173 0.00000 0.00000 -0.00039 -0.00039 0.85134 A82 2.22239 0.00000 0.00000 -0.00002 -0.00002 2.22237 A83 1.43565 0.00000 0.00000 -0.00130 -0.00130 1.43435 A84 1.51972 -0.00001 0.00000 0.00061 0.00061 1.52033 A85 0.85921 0.00000 0.00000 0.00013 0.00013 0.85933 A86 2.14062 0.00000 0.00000 -0.00036 -0.00036 2.14026 A87 1.49341 -0.00001 0.00000 -0.00155 -0.00155 1.49186 A88 2.28782 -0.00001 0.00000 -0.00073 -0.00073 2.28709 A89 2.07489 -0.00002 0.00000 -0.00003 -0.00003 2.07487 A90 2.07704 0.00001 0.00000 0.00025 0.00025 2.07729 A91 1.98636 0.00001 0.00000 0.00016 0.00016 1.98652 D1 0.31470 0.00000 0.00000 0.00046 0.00046 0.31516 D2 3.10198 0.00000 0.00000 -0.00001 -0.00001 3.10198 D3 2.33910 0.00000 0.00000 -0.00017 -0.00017 2.33893 D4 1.98342 0.00000 0.00000 -0.00033 -0.00033 1.98309 D5 2.87081 0.00000 0.00000 -0.00055 -0.00055 2.87026 D6 -0.62510 0.00001 0.00000 -0.00102 -0.00102 -0.62612 D7 -1.38799 0.00000 0.00000 -0.00117 -0.00118 -1.38916 D8 -1.74366 0.00000 0.00000 -0.00134 -0.00134 -1.74500 D9 -2.29452 0.00000 0.00000 -0.00008 -0.00008 -2.29459 D10 0.49276 0.00000 0.00000 -0.00054 -0.00054 0.49222 D11 -0.27012 0.00000 0.00000 -0.00070 -0.00070 -0.27083 D12 -0.62580 0.00000 0.00000 -0.00087 -0.00087 -0.62666 D13 -1.61231 0.00000 0.00000 -0.00175 -0.00175 -1.61407 D14 1.17497 0.00000 0.00000 -0.00222 -0.00222 1.17275 D15 0.41208 0.00000 0.00000 -0.00238 -0.00238 0.40970 D16 0.05641 0.00000 0.00000 -0.00254 -0.00254 0.05386 D17 -2.55032 0.00001 0.00000 0.00213 0.00213 -2.54819 D18 -2.15612 0.00001 0.00000 0.00270 0.00270 -2.15342 D19 -2.07048 0.00000 0.00000 -0.00185 -0.00185 -2.07232 D20 -1.67628 0.00000 0.00000 -0.00128 -0.00128 -1.67756 D21 -3.09870 -0.00001 0.00000 -0.00211 -0.00211 -3.10081 D22 -2.70451 -0.00001 0.00000 -0.00154 -0.00154 -2.70605 D23 0.90257 0.00001 0.00000 0.00187 0.00187 0.90444 D24 0.62494 0.00001 0.00000 0.00126 0.00126 0.62620 D25 -3.10276 0.00000 0.00000 -0.00007 -0.00007 -3.10283 D26 -1.17471 -0.00001 0.00000 -0.00015 -0.00015 -1.17486 D27 -2.87095 0.00001 0.00000 0.00077 0.00076 -2.87019 D28 -0.31547 0.00000 0.00000 -0.00056 -0.00056 -0.31603 D29 1.61258 -0.00001 0.00000 -0.00064 -0.00064 1.61194 D30 1.38819 0.00001 0.00000 0.00060 0.00060 1.38879 D31 -2.33952 0.00000 0.00000 -0.00073 -0.00073 -2.34024 D32 -0.41146 -0.00001 0.00000 -0.00080 -0.00080 -0.41227 D33 1.74393 0.00001 0.00000 0.00026 0.00026 1.74419 D34 -1.98377 -0.00001 0.00000 -0.00107 -0.00107 -1.98484 D35 -0.05572 -0.00001 0.00000 -0.00114 -0.00114 -0.05687 D36 1.67655 0.00000 0.00000 0.00055 0.00055 1.67710 D37 2.70492 0.00000 0.00000 0.00054 0.00054 2.70545 D38 2.15584 0.00000 0.00000 -0.00003 -0.00003 2.15582 D39 2.07112 0.00000 0.00000 -0.00072 -0.00072 2.07040 D40 3.09949 0.00000 0.00000 -0.00073 -0.00073 3.09875 D41 2.55041 0.00000 0.00000 -0.00130 -0.00130 2.54912 D42 2.53009 -0.00001 0.00000 -0.00102 -0.00102 2.52908 D43 -2.72472 0.00000 0.00000 -0.00103 -0.00103 -2.72576 D44 3.00939 -0.00001 0.00000 -0.00160 -0.00160 3.00779 D45 2.41966 0.00000 0.00000 -0.00039 -0.00039 2.41927 D46 3.14144 0.00000 0.00000 0.00122 0.00122 -3.14052 D47 -3.14151 0.00000 0.00000 -0.00116 -0.00116 3.14052 D48 -2.41973 0.00000 0.00000 0.00046 0.00046 -2.41927 D49 1.69806 0.00000 0.00000 -0.00207 -0.00207 1.69598 D50 2.41984 0.00000 0.00000 -0.00046 -0.00046 2.41938 D51 1.43426 -0.00001 0.00000 -0.00104 -0.00104 1.43322 D52 2.46248 0.00000 0.00000 -0.00077 -0.00077 2.46171 D53 1.98292 0.00000 0.00000 0.00208 0.00208 1.98500 D54 -2.70497 0.00000 0.00000 -0.00126 -0.00126 -2.70623 D55 -1.67676 0.00000 0.00000 -0.00099 -0.00099 -1.67775 D56 -2.15631 0.00000 0.00000 0.00186 0.00186 -2.15446 D57 -3.09901 -0.00001 0.00000 -0.00201 -0.00201 -3.10102 D58 -2.07080 0.00000 0.00000 -0.00174 -0.00174 -2.07254 D59 -2.55035 -0.00001 0.00000 0.00111 0.00111 -2.54925 D60 2.72520 -0.00001 0.00000 -0.00181 -0.00180 2.72340 D61 -2.52977 0.00000 0.00000 -0.00153 -0.00153 -2.53130 D62 -3.00932 -0.00001 0.00000 0.00131 0.00131 -3.00801 D63 -0.90272 0.00000 0.00000 -0.00157 -0.00157 -0.90429 D64 -2.02956 -0.00001 0.00000 -0.00002 -0.00002 -2.02959 D65 -1.70018 0.00000 0.00000 0.00006 0.00006 -1.70012 D66 -1.24133 0.00000 0.00000 -0.00019 -0.00019 -1.24152 D67 0.04959 0.00000 0.00000 0.00063 0.00063 0.05022 D68 -2.09487 0.00001 0.00000 0.00143 0.00143 -2.09343 D69 2.55018 0.00000 0.00000 -0.00098 -0.00098 2.54921 D70 3.00904 0.00000 0.00000 -0.00122 -0.00122 3.00782 D71 -1.98323 -0.00001 0.00000 -0.00040 -0.00040 -1.98363 D72 2.15550 0.00000 0.00000 0.00040 0.00040 2.15590 D73 3.09914 0.00001 0.00000 -0.00011 -0.00011 3.09904 D74 -2.72519 0.00001 0.00000 -0.00035 -0.00035 -2.72554 D75 -1.43427 0.00001 0.00000 0.00047 0.00047 -1.43380 D76 2.70446 0.00001 0.00000 0.00127 0.00127 2.70573 D77 2.07085 0.00000 0.00000 -0.00010 -0.00010 2.07075 D78 2.52970 0.00001 0.00000 -0.00034 -0.00034 2.52936 D79 -2.46257 0.00000 0.00000 0.00048 0.00048 -2.46209 D80 1.67617 0.00001 0.00000 0.00128 0.00128 1.67744 D81 0.27031 0.00001 0.00000 -0.00032 -0.00032 0.26999 D82 0.62593 0.00001 0.00000 -0.00056 -0.00056 0.62537 D83 2.29473 0.00000 0.00000 -0.00066 -0.00066 2.29407 D84 -0.49291 0.00000 0.00000 0.00020 0.00020 -0.49270 D85 -0.85282 0.00000 0.00000 -0.00043 -0.00043 -0.85326 D86 -0.49720 0.00000 0.00000 -0.00067 -0.00067 -0.49788 D87 1.17160 -0.00001 0.00000 -0.00078 -0.00078 1.17082 D88 -1.61604 0.00000 0.00000 0.00009 0.00009 -1.61595 D89 -0.41161 0.00001 0.00000 -0.00059 -0.00059 -0.41219 D90 -0.05599 0.00001 0.00000 -0.00083 -0.00083 -0.05681 D91 1.61281 0.00000 0.00000 -0.00093 -0.00093 1.61188 D92 -1.17482 0.00000 0.00000 -0.00007 -0.00007 -1.17489 D93 -2.34034 0.00001 0.00000 0.00142 0.00142 -2.33893 D94 -1.98472 0.00001 0.00000 0.00118 0.00118 -1.98355 D95 -0.31592 0.00000 0.00000 0.00108 0.00108 -0.31485 D96 -3.10356 0.00001 0.00000 0.00194 0.00194 -3.10162 D97 1.38767 0.00002 0.00000 0.00172 0.00172 1.38938 D98 1.74329 0.00002 0.00000 0.00148 0.00148 1.74477 D99 -2.87110 0.00001 0.00000 0.00138 0.00138 -2.86972 D100 0.62445 0.00001 0.00000 0.00224 0.00224 0.62669 D101 0.41235 -0.00001 0.00000 -0.00305 -0.00305 0.40930 D102 -1.38766 0.00000 0.00000 -0.00112 -0.00112 -1.38878 D103 2.34016 -0.00001 0.00000 -0.00187 -0.00188 2.33828 D104 1.17532 -0.00001 0.00000 -0.00280 -0.00280 1.17252 D105 -0.62469 0.00000 0.00000 -0.00087 -0.00087 -0.62556 D106 3.10312 -0.00001 0.00000 -0.00162 -0.00162 3.10150 D107 -1.61229 -0.00001 0.00000 -0.00196 -0.00196 -1.61425 D108 2.87088 0.00000 0.00000 -0.00003 -0.00003 2.87085 D109 0.31551 -0.00001 0.00000 -0.00079 -0.00079 0.31473 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-5.249145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040929 -0.297599 0.684031 2 1 0 -0.857064 -0.290129 1.277012 3 1 0 -0.092728 0.084950 -0.310870 4 6 0 1.265126 -0.114564 1.314802 5 1 0 1.315850 -0.265172 2.378822 6 6 0 2.447998 -0.165097 0.587943 7 1 0 2.458916 0.225631 -0.412633 8 1 0 3.384030 -0.055911 1.107286 9 6 0 2.535323 -2.116044 0.072340 10 1 0 3.434056 -2.122902 -0.519177 11 1 0 2.667808 -2.499432 1.067034 12 6 0 1.311659 -2.299017 -0.559498 13 1 0 1.261891 -2.148139 -1.623581 14 6 0 0.128142 -2.248741 0.166070 15 1 0 0.116082 -2.639067 1.166789 16 1 0 -0.807768 -2.356574 -0.353725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076138 0.000000 3 H 1.074261 1.801739 0.000000 4 C 1.389255 2.129774 2.127529 0.000000 5 H 2.121035 2.436424 3.056324 1.075823 0.000000 6 C 2.412628 3.378444 2.706599 1.389268 2.121091 7 H 2.706123 3.757210 2.557544 2.127181 3.056094 8 H 3.378444 4.250946 3.757506 2.129850 2.436794 9 C 3.146889 4.036520 3.449329 2.676385 3.198860 10 H 4.036428 4.999907 4.166078 3.478672 4.041826 11 H 3.448949 4.165313 4.024699 2.777859 2.922412 12 C 2.677087 3.480195 2.778023 2.878715 3.573551 13 H 3.200050 4.044207 2.923164 3.573448 4.423540 14 C 2.020605 2.457842 2.392147 2.677131 3.200229 15 H 2.391898 2.544931 3.106017 2.777647 2.922986 16 H 2.456950 2.632856 2.544436 3.479580 4.043579 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.076009 1.801459 0.000000 9 C 2.019819 2.392588 2.456739 0.000000 10 H 2.455815 2.545164 2.630653 1.075947 0.000000 11 H 2.393108 3.107896 2.546643 1.074223 1.801382 12 C 2.676098 2.776979 3.479140 1.389263 2.130073 13 H 3.198460 2.921309 4.042094 2.121039 2.436934 14 C 3.146630 3.448176 4.036731 2.412657 3.378530 15 H 3.448684 4.023672 4.166020 2.706307 3.757374 16 H 4.036004 4.164429 4.999878 3.378704 4.251476 11 12 13 14 15 11 H 0.000000 12 C 2.127184 0.000000 13 H 3.056047 1.075879 0.000000 14 C 2.706378 1.389132 2.120934 0.000000 15 H 2.557489 2.127229 3.056150 1.074215 0.000000 16 H 3.757471 2.130170 2.437102 1.075984 1.801462 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 0.978917 -1.205107 0.256135 2 1 0 1.304492 -2.123511 -0.200601 3 1 0 0.825234 -1.278503 1.316810 4 6 0 1.412389 0.002140 -0.277424 5 1 0 1.804311 0.003156 -1.279318 6 6 0 0.974874 1.207517 0.257097 7 1 0 0.821188 1.279038 1.317854 8 1 0 1.297819 2.127429 -0.198164 9 6 0 -0.978394 1.204961 -0.257105 10 1 0 -1.302738 2.124082 0.198613 11 1 0 -0.825507 1.277148 -1.317940 12 6 0 -1.412354 -0.001710 0.277379 13 1 0 -1.804101 -0.001754 1.279402 14 6 0 -0.975680 -1.207694 -0.256106 15 1 0 -0.821539 -1.280338 -1.316720 16 1 0 -1.297674 -2.127391 0.200205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901345 4.0344296 2.4715549 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 231.7613477539 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) = -231.619321933 A.U. after 9 cycles Convg = 0.8046D-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 0.000029452 0.000190115 0.000129036 2 1 0.000042274 -0.000036326 -0.000117030 3 1 0.000016177 -0.000020769 0.000012822 4 6 -0.000183721 -0.000053814 0.000040791 5 1 0.000003730 -0.000008228 0.000027692 6 6 0.000080339 -0.000051218 0.000037362 7 1 0.000013312 -0.000050799 -0.000052310 8 1 0.000016974 0.000000294 -0.000028169 9 6 0.000043908 0.000122773 0.000060208 10 1 0.000021400 -0.000078091 -0.000033145 11 1 0.000007696 0.000085717 0.000065486 12 6 -0.000145124 0.000017485 -0.000250301 13 1 -0.000000015 0.000019534 0.000004291 14 6 0.000035626 -0.000097085 0.000094878 15 1 0.000000323 -0.000009550 0.000024397 16 1 0.000017650 -0.000030041 -0.000016006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250301 RMS 0.000075523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074748 RMS 0.000015634 Search for a saddle point. Step number 14 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02869 0.00215 0.00381 0.00544 0.00791 Eigenvalues --- 0.00803 0.00815 0.00938 0.00955 0.00999 Eigenvalues --- 0.01109 0.01138 0.01217 0.01272 0.01451 Eigenvalues --- 0.01595 0.02078 0.02186 0.02419 0.02605 Eigenvalues --- 0.03538 0.03885 0.04336 0.04909 0.05428 Eigenvalues --- 0.05821 0.06030 0.06788 0.16185 0.21164 Eigenvalues --- 0.22379 0.24249 0.24682 0.26161 0.27893 Eigenvalues --- 0.29146 0.29511 0.30787 0.31498 0.32268 Eigenvalues --- 0.32355 0.34303 Eigenvectors required to have negative eigenvalues: R22 R6 R27 R26 R23 1 0.30745 -0.28711 0.20220 0.18463 0.17551 D2 R11 R24 R8 R7 1 0.16528 -0.16362 0.15881 -0.15366 -0.14664 RFO step: Lambda0=3.010385634D-07 Lambda=-1.47295441D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063005 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03361 -0.00007 0.00000 -0.00022 -0.00022 2.03338 R2 2.03006 -0.00001 0.00000 -0.00001 -0.00001 2.03005 R3 2.62531 -0.00005 0.00000 -0.00006 -0.00006 2.62525 R4 5.05896 0.00001 0.00000 -0.00043 -0.00043 5.05853 R5 6.04722 0.00001 0.00000 -0.00131 -0.00131 6.04591 R6 3.81839 0.00003 0.00000 0.00055 0.00055 3.81894 R7 4.52003 0.00002 0.00000 0.00120 0.00120 4.52123 R8 4.64296 0.00003 0.00000 0.00084 0.00084 4.64380 R9 4.64465 -0.00003 0.00000 -0.00042 -0.00042 4.64423 R10 5.24970 -0.00002 0.00000 -0.00268 -0.00268 5.24702 R11 4.52050 0.00001 0.00000 0.00066 0.00066 4.52116 R12 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R13 2.62534 0.00007 0.00000 0.00001 0.00001 2.62535 R14 5.05763 0.00001 0.00000 0.00087 0.00087 5.05851 R15 5.24939 0.00000 0.00000 -0.00164 -0.00164 5.24775 R16 5.43998 0.00003 0.00000 0.00063 0.00063 5.44062 R17 5.05904 -0.00001 0.00000 -0.00039 -0.00039 5.05866 R18 5.24899 -0.00001 0.00000 -0.00187 -0.00187 5.24712 R19 6.04497 0.00002 0.00000 0.00118 0.00118 6.04614 R20 2.02997 0.00003 0.00000 0.00002 0.00002 2.03000 R21 2.03336 0.00001 0.00000 -0.00006 -0.00006 2.03331 R22 3.81690 -0.00003 0.00000 0.00139 0.00139 3.81829 R23 4.64082 0.00001 0.00000 0.00258 0.00258 4.64340 R24 4.52232 -0.00003 0.00000 -0.00130 -0.00130 4.52102 R25 5.05709 0.00003 0.00000 0.00149 0.00149 5.05858 R26 4.52134 -0.00003 0.00000 -0.00013 -0.00013 4.52121 R27 4.64256 -0.00002 0.00000 0.00096 0.00096 4.64352 R28 2.03324 0.00003 0.00000 0.00002 0.00002 2.03327 R29 2.02999 0.00004 0.00000 -0.00001 -0.00001 2.02998 R30 2.62533 0.00007 0.00000 0.00001 0.00001 2.62533 R31 2.03312 -0.00001 0.00000 -0.00007 -0.00007 2.03305 R32 2.62508 -0.00002 0.00000 0.00012 0.00012 2.62520 R33 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R34 2.03332 -0.00001 0.00000 -0.00002 -0.00002 2.03330 A1 1.98671 -0.00001 0.00000 -0.00010 -0.00010 1.98662 A2 2.07626 0.00001 0.00000 0.00083 0.00083 2.07709 A3 2.28794 -0.00001 0.00000 -0.00027 -0.00027 2.28768 A4 2.37424 -0.00002 0.00000 -0.00107 -0.00107 2.37317 A5 1.49252 -0.00001 0.00000 0.00071 0.00071 1.49323 A6 1.52109 -0.00001 0.00000 -0.00140 -0.00140 1.51969 A7 2.07512 0.00001 0.00000 -0.00030 -0.00030 2.07482 A8 1.14346 -0.00001 0.00000 -0.00127 -0.00127 1.14219 A9 2.14055 -0.00001 0.00000 0.00016 0.00016 2.14071 A10 1.43465 0.00000 0.00000 0.00109 0.00109 1.43574 A11 1.63824 0.00001 0.00000 0.00080 0.00080 1.63904 A12 2.22253 -0.00001 0.00000 -0.00049 -0.00049 2.22205 A13 0.85924 0.00000 0.00000 -0.00004 -0.00004 0.85920 A14 0.85164 -0.00002 0.00000 0.00004 0.00004 0.85169 A15 0.70791 0.00000 0.00000 0.00043 0.00043 0.70834 A16 1.12349 0.00000 0.00000 0.00021 0.00021 1.12370 A17 0.85343 -0.00001 0.00000 0.00040 0.00040 0.85383 A18 0.76085 0.00000 0.00000 -0.00017 -0.00017 0.76068 A19 2.06253 0.00001 0.00000 0.00028 0.00028 2.06281 A20 2.10358 0.00000 0.00000 -0.00043 -0.00043 2.10315 A21 1.67992 0.00001 0.00000 -0.00044 -0.00044 1.67947 A22 1.86643 0.00002 0.00000 -0.00002 -0.00002 1.86641 A23 2.06260 -0.00001 0.00000 0.00021 0.00021 2.06281 A24 1.51499 -0.00001 0.00000 0.00010 0.00010 1.51509 A25 2.13762 0.00001 0.00000 -0.00018 -0.00018 2.13744 A26 1.91007 0.00000 0.00000 -0.00078 -0.00078 1.90929 A27 1.51574 0.00000 0.00000 -0.00088 -0.00088 1.51486 A28 1.67912 0.00000 0.00000 0.00034 0.00034 1.67946 A29 1.86636 0.00000 0.00000 0.00000 -0.00001 1.86635 A30 0.93503 0.00000 0.00000 -0.00022 -0.00022 0.93481 A31 1.03784 0.00001 0.00000 -0.00033 -0.00033 1.03751 A32 0.77029 0.00002 0.00000 0.00004 0.00004 0.77033 A33 1.03767 0.00001 0.00000 -0.00027 -0.00027 1.03740 A34 0.95678 0.00001 0.00000 -0.00051 -0.00051 0.95627 A35 0.77033 0.00000 0.00000 0.00007 0.00007 0.77040 A36 2.07459 -0.00001 0.00000 0.00003 0.00003 2.07463 A37 2.07654 0.00001 0.00000 0.00053 0.00053 2.07707 A38 2.22274 0.00000 0.00000 -0.00050 -0.00050 2.22224 A39 1.98648 0.00000 0.00000 0.00006 0.00006 1.98654 A40 1.43637 -0.00001 0.00000 -0.00045 -0.00045 1.43592 A41 2.14164 0.00001 0.00000 -0.00057 -0.00057 2.14106 A42 1.46558 -0.00001 0.00000 -0.00050 -0.00050 1.46508 A43 1.51997 0.00000 0.00000 -0.00017 -0.00017 1.51981 A44 1.49317 -0.00001 0.00000 -0.00013 -0.00013 1.49304 A45 2.28796 0.00002 0.00000 -0.00035 -0.00035 2.28761 A46 0.76083 0.00001 0.00000 -0.00012 -0.00012 0.76071 A47 0.85197 0.00002 0.00000 -0.00028 -0.00028 0.85170 A48 0.85929 0.00002 0.00000 -0.00011 -0.00011 0.85918 A49 0.85929 0.00002 0.00000 -0.00008 -0.00008 0.85921 A50 0.85169 0.00002 0.00000 -0.00004 -0.00004 0.85165 A51 2.28685 0.00002 0.00000 0.00072 0.00072 2.28757 A52 0.70838 0.00001 0.00000 -0.00009 -0.00009 0.70829 A53 1.12374 0.00002 0.00000 -0.00009 -0.00009 1.12365 A54 0.85364 0.00002 0.00000 0.00007 0.00007 0.85371 A55 2.37247 0.00002 0.00000 0.00066 0.00066 2.37313 A56 1.14381 -0.00001 0.00000 -0.00119 -0.00119 1.14261 A57 1.63920 0.00000 0.00000 -0.00029 -0.00029 1.63891 A58 0.76078 0.00001 0.00000 -0.00007 -0.00007 0.76071 A59 1.49219 0.00001 0.00000 0.00084 0.00083 1.49303 A60 2.14234 -0.00001 0.00000 -0.00141 -0.00141 2.14094 A61 1.57938 0.00000 0.00000 0.00023 0.00023 1.57962 A62 1.51915 0.00001 0.00000 0.00060 0.00060 1.51975 A63 1.43699 -0.00002 0.00000 -0.00120 -0.00120 1.43580 A64 2.22222 0.00001 0.00000 0.00005 0.00005 2.22227 A65 1.98643 0.00000 0.00000 0.00006 0.00006 1.98649 A66 2.07699 -0.00001 0.00000 0.00030 0.00030 2.07729 A67 2.07459 0.00001 0.00000 -0.00008 -0.00008 2.07451 A68 0.93508 0.00000 0.00000 -0.00024 -0.00024 0.93484 A69 1.67938 -0.00002 0.00000 0.00007 0.00007 1.67945 A70 0.77040 -0.00001 0.00000 0.00005 0.00005 0.77044 A71 1.03793 0.00000 0.00000 -0.00033 -0.00033 1.03760 A72 1.86664 -0.00002 0.00000 -0.00023 -0.00023 1.86642 A73 1.51556 0.00001 0.00000 -0.00067 -0.00067 1.51488 A74 2.13742 0.00001 0.00000 0.00006 0.00006 2.13748 A75 1.90910 0.00000 0.00000 0.00044 0.00044 1.90954 A76 1.67997 0.00000 0.00000 -0.00044 -0.00044 1.67953 A77 2.06246 0.00001 0.00000 0.00043 0.00043 2.06289 A78 2.10379 -0.00002 0.00000 -0.00068 -0.00068 2.10310 A79 2.06247 0.00002 0.00000 0.00035 0.00035 2.06283 A80 0.76078 -0.00001 0.00000 -0.00008 -0.00008 0.76069 A81 0.85134 -0.00002 0.00000 0.00024 0.00024 0.85158 A82 2.22237 -0.00001 0.00000 -0.00042 -0.00042 2.22195 A83 1.43435 0.00000 0.00000 0.00141 0.00141 1.43577 A84 1.52033 0.00001 0.00000 -0.00084 -0.00083 1.51950 A85 0.85933 -0.00001 0.00000 -0.00009 -0.00009 0.85924 A86 2.14026 -0.00001 0.00000 0.00052 0.00052 2.14077 A87 1.49186 0.00000 0.00000 0.00120 0.00120 1.49305 A88 2.28709 0.00000 0.00000 0.00035 0.00035 2.28744 A89 2.07487 0.00002 0.00000 -0.00017 -0.00017 2.07470 A90 2.07729 -0.00002 0.00000 0.00012 0.00012 2.07741 A91 1.98652 0.00000 0.00000 0.00001 0.00001 1.98653 D1 0.31516 -0.00001 0.00000 0.00069 0.00069 0.31585 D2 3.10198 -0.00001 0.00000 0.00092 0.00092 3.10290 D3 2.33893 0.00000 0.00000 0.00074 0.00074 2.33967 D4 1.98309 0.00000 0.00000 0.00090 0.00090 1.98399 D5 2.87026 0.00000 0.00000 0.00146 0.00146 2.87172 D6 -0.62612 0.00000 0.00000 0.00169 0.00169 -0.62442 D7 -1.38916 0.00001 0.00000 0.00151 0.00151 -1.38765 D8 -1.74500 0.00001 0.00000 0.00167 0.00167 -1.74333 D9 -2.29459 0.00000 0.00000 0.00051 0.00051 -2.29409 D10 0.49222 0.00000 0.00000 0.00074 0.00074 0.49296 D11 -0.27083 0.00001 0.00000 0.00056 0.00056 -0.27027 D12 -0.62666 0.00000 0.00000 0.00072 0.00072 -0.62594 D13 -1.61407 0.00000 0.00000 0.00242 0.00242 -1.61165 D14 1.17275 0.00000 0.00000 0.00265 0.00265 1.17540 D15 0.40970 0.00001 0.00000 0.00247 0.00247 0.41217 D16 0.05386 0.00001 0.00000 0.00263 0.00263 0.05650 D17 -2.54819 -0.00002 0.00000 -0.00180 -0.00179 -2.54999 D18 -2.15342 -0.00003 0.00000 -0.00234 -0.00234 -2.15576 D19 -2.07232 0.00001 0.00000 0.00173 0.00173 -2.07059 D20 -1.67756 0.00001 0.00000 0.00119 0.00119 -1.67637 D21 -3.10081 0.00001 0.00000 0.00197 0.00197 -3.09885 D22 -2.70605 0.00001 0.00000 0.00142 0.00142 -2.70463 D23 0.90444 -0.00001 0.00000 -0.00171 -0.00171 0.90273 D24 0.62620 -0.00002 0.00000 -0.00110 -0.00110 0.62510 D25 -3.10283 -0.00001 0.00000 0.00006 0.00006 -3.10278 D26 -1.17486 0.00000 0.00000 -0.00010 -0.00010 -1.17496 D27 -2.87019 -0.00001 0.00000 -0.00085 -0.00085 -2.87104 D28 -0.31603 -0.00001 0.00000 0.00030 0.00030 -0.31573 D29 1.61194 0.00000 0.00000 0.00014 0.00014 1.61209 D30 1.38879 -0.00001 0.00000 -0.00022 -0.00022 1.38857 D31 -2.34024 0.00000 0.00000 0.00093 0.00093 -2.33931 D32 -0.41227 0.00001 0.00000 0.00078 0.00077 -0.41149 D33 1.74419 0.00000 0.00000 0.00013 0.00013 1.74432 D34 -1.98484 0.00000 0.00000 0.00128 0.00128 -1.98356 D35 -0.05687 0.00001 0.00000 0.00112 0.00112 -0.05574 D36 1.67710 -0.00001 0.00000 -0.00051 -0.00051 1.67659 D37 2.70545 -0.00001 0.00000 -0.00055 -0.00055 2.70490 D38 2.15582 -0.00001 0.00000 -0.00020 -0.00020 2.15561 D39 2.07040 0.00000 0.00000 0.00082 0.00082 2.07123 D40 3.09875 0.00000 0.00000 0.00078 0.00078 3.09954 D41 2.54912 0.00000 0.00000 0.00113 0.00113 2.55025 D42 2.52908 0.00000 0.00000 0.00110 0.00110 2.53018 D43 -2.72576 0.00000 0.00000 0.00106 0.00106 -2.72470 D44 3.00779 0.00000 0.00000 0.00141 0.00141 3.00920 D45 2.41927 0.00001 0.00000 0.00041 0.00041 2.41968 D46 -3.14052 -0.00001 0.00000 -0.00135 -0.00135 3.14132 D47 3.14052 0.00002 0.00000 0.00116 0.00116 -3.14150 D48 -2.41927 0.00000 0.00000 -0.00059 -0.00059 -2.41987 D49 1.69598 0.00002 0.00000 0.00213 0.00213 1.69812 D50 2.41938 0.00001 0.00000 0.00038 0.00038 2.41976 D51 1.43322 0.00001 0.00000 0.00132 0.00132 1.43455 D52 2.46171 0.00001 0.00000 0.00114 0.00114 2.46285 D53 1.98500 0.00001 0.00000 -0.00183 -0.00183 1.98317 D54 -2.70623 0.00001 0.00000 0.00145 0.00145 -2.70478 D55 -1.67775 0.00000 0.00000 0.00127 0.00127 -1.67648 D56 -2.15446 0.00000 0.00000 -0.00170 -0.00170 -2.15616 D57 -3.10102 0.00001 0.00000 0.00205 0.00205 -3.09897 D58 -2.07254 0.00001 0.00000 0.00187 0.00187 -2.07067 D59 -2.54925 0.00001 0.00000 -0.00110 -0.00110 -2.55035 D60 2.72340 0.00001 0.00000 0.00187 0.00187 2.72527 D61 -2.53130 0.00000 0.00000 0.00168 0.00168 -2.52962 D62 -3.00801 0.00000 0.00000 -0.00129 -0.00129 -3.00930 D63 -0.90429 0.00000 0.00000 0.00168 0.00168 -0.90261 D64 -2.02959 0.00001 0.00000 0.00013 0.00013 -2.02946 D65 -1.70012 -0.00001 0.00000 0.00018 0.00018 -1.69995 D66 -1.24152 -0.00001 0.00000 0.00050 0.00050 -1.24102 D67 0.05022 0.00000 0.00000 -0.00085 -0.00085 0.04937 D68 -2.09343 -0.00002 0.00000 -0.00119 -0.00119 -2.09462 D69 2.54921 0.00000 0.00000 0.00067 0.00067 2.54987 D70 3.00782 0.00000 0.00000 0.00098 0.00098 3.00880 D71 -1.98363 0.00001 0.00000 -0.00037 -0.00037 -1.98400 D72 2.15590 -0.00001 0.00000 -0.00070 -0.00070 2.15520 D73 3.09904 -0.00001 0.00000 0.00034 0.00034 3.09937 D74 -2.72554 -0.00001 0.00000 0.00065 0.00065 -2.72488 D75 -1.43380 0.00000 0.00000 -0.00070 -0.00070 -1.43450 D76 2.70573 -0.00002 0.00000 -0.00103 -0.00103 2.70470 D77 2.07075 -0.00001 0.00000 0.00032 0.00032 2.07107 D78 2.52936 -0.00001 0.00000 0.00064 0.00064 2.53000 D79 -2.46209 0.00000 0.00000 -0.00071 -0.00071 -2.46280 D80 1.67744 -0.00002 0.00000 -0.00105 -0.00105 1.67639 D81 0.26999 0.00000 0.00000 0.00052 0.00052 0.27051 D82 0.62537 0.00000 0.00000 0.00086 0.00086 0.62623 D83 2.29407 0.00000 0.00000 0.00009 0.00009 2.29416 D84 -0.49270 0.00000 0.00000 -0.00031 -0.00031 -0.49301 D85 -0.85326 -0.00001 0.00000 0.00058 0.00058 -0.85268 D86 -0.49788 -0.00002 0.00000 0.00092 0.00092 -0.49695 D87 1.17082 -0.00001 0.00000 0.00015 0.00015 1.17097 D88 -1.61595 -0.00002 0.00000 -0.00025 -0.00024 -1.61620 D89 -0.41219 -0.00001 0.00000 0.00077 0.00077 -0.41142 D90 -0.05681 -0.00001 0.00000 0.00111 0.00111 -0.05570 D91 1.61188 -0.00001 0.00000 0.00034 0.00034 1.61222 D92 -1.17489 -0.00001 0.00000 -0.00006 -0.00006 -1.17495 D93 -2.33893 -0.00002 0.00000 -0.00049 -0.00049 -2.33942 D94 -1.98355 -0.00002 0.00000 -0.00015 -0.00015 -1.98369 D95 -0.31485 -0.00002 0.00000 -0.00092 -0.00092 -0.31577 D96 -3.10162 -0.00002 0.00000 -0.00132 -0.00132 -3.10294 D97 1.38938 -0.00002 0.00000 -0.00101 -0.00101 1.38837 D98 1.74477 -0.00002 0.00000 -0.00067 -0.00067 1.74409 D99 -2.86972 -0.00002 0.00000 -0.00145 -0.00145 -2.87117 D100 0.62669 -0.00002 0.00000 -0.00184 -0.00184 0.62485 D101 0.40930 0.00003 0.00000 0.00278 0.00278 0.41208 D102 -1.38878 0.00001 0.00000 0.00118 0.00118 -1.38760 D103 2.33828 0.00001 0.00000 0.00125 0.00125 2.33953 D104 1.17252 0.00002 0.00000 0.00281 0.00281 1.17534 D105 -0.62556 0.00000 0.00000 0.00122 0.00122 -0.62434 D106 3.10150 0.00000 0.00000 0.00129 0.00129 3.10279 D107 -1.61425 0.00002 0.00000 0.00240 0.00240 -1.61184 D108 2.87085 0.00000 0.00000 0.00081 0.00081 2.87166 D109 0.31473 0.00000 0.00000 0.00087 0.00087 0.31560 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003838 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-5.859904D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041182 -0.297246 0.683533 2 1 0 -0.857678 -0.289580 1.274982 3 1 0 -0.090978 0.084877 -0.311729 4 6 0 1.264910 -0.114731 1.315294 5 1 0 1.315145 -0.265971 2.379284 6 6 0 2.447981 -0.164728 0.588707 7 1 0 2.458959 0.225893 -0.411922 8 1 0 3.384134 -0.056132 1.107894 9 6 0 2.535102 -2.116031 0.071544 10 1 0 3.433938 -2.123493 -0.519832 11 1 0 2.667308 -2.498656 1.066564 12 6 0 1.311270 -2.298727 -0.560056 13 1 0 1.260786 -2.147545 -1.624028 14 6 0 0.128404 -2.248999 0.166737 15 1 0 0.117801 -2.639044 1.167614 16 1 0 -0.808016 -2.357693 -0.351941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074258 1.801582 0.000000 4 C 1.389224 2.130159 2.127317 0.000000 5 H 2.121211 2.437459 3.056440 1.075858 0.000000 6 C 2.412309 3.378453 2.705439 1.389275 2.121257 7 H 2.705428 3.756520 2.555798 2.127218 3.056317 8 H 3.378394 4.251516 3.756543 2.130155 2.437454 9 C 3.146768 4.036725 3.447780 2.676846 3.199482 10 H 4.036590 5.000256 4.164761 3.479583 4.042839 11 H 3.448109 4.165211 4.022744 2.776992 2.921722 12 C 2.676857 3.479709 2.776604 2.879050 3.573770 13 H 3.199355 4.042794 2.921147 3.573788 4.423775 14 C 2.020897 2.457619 2.392496 2.676925 3.199394 15 H 2.392534 2.546187 3.106733 2.776656 2.921173 16 H 2.457394 2.631813 2.545959 3.479593 4.042611 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.075979 1.801479 0.000000 9 C 2.020553 2.392519 2.457246 0.000000 10 H 2.457180 2.545946 2.631720 1.075958 0.000000 11 H 2.392420 3.106847 2.545873 1.074219 1.801422 12 C 2.676887 2.777201 3.479663 1.389267 2.130269 13 H 3.199561 2.921990 4.043020 2.121282 2.437707 14 C 3.146853 3.448395 4.036610 2.412247 3.378414 15 H 3.447769 4.022912 4.164604 2.705228 3.756332 16 H 4.036760 4.165530 5.000242 3.378487 4.251730 11 12 13 14 15 11 H 0.000000 12 C 2.127135 0.000000 13 H 3.056284 1.075844 0.000000 14 C 2.705189 1.389198 2.121184 0.000000 15 H 2.555368 2.127211 3.056346 1.074245 0.000000 16 H 3.756315 2.130295 2.437685 1.075976 1.801484 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 0.976754 -1.206488 0.256900 2 1 0 1.300208 -2.126289 -0.198253 3 1 0 0.822220 -1.278058 1.317573 4 6 0 1.412467 -0.000577 -0.277773 5 1 0 1.803964 -0.000839 -1.279871 6 6 0 0.977604 1.205820 0.256629 7 1 0 0.823791 1.277740 1.317352 8 1 0 1.301631 2.125227 -0.198815 9 6 0 -0.976675 1.206510 -0.256622 10 1 0 -1.299914 2.126294 0.198569 11 1 0 -0.822697 1.278107 -1.317335 12 6 0 -1.412463 0.000477 0.277828 13 1 0 -1.803994 0.000489 1.279898 14 6 0 -0.977738 -1.205738 -0.256898 15 1 0 -0.823312 -1.277261 -1.317576 16 1 0 -1.301592 -2.125436 0.198073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907974 4.0332541 2.4715862 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 231.7569088782 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) = -231.619322443 A.U. after 10 cycles Convg = 0.4519D-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 0.000004532 0.000035945 0.000033154 2 1 0.000015816 -0.000016302 -0.000020370 3 1 -0.000000554 0.000000096 0.000020663 4 6 -0.000048500 -0.000012978 0.000005737 5 1 -0.000003313 0.000014032 -0.000003251 6 6 0.000014690 -0.000057817 -0.000019352 7 1 0.000008730 -0.000006211 -0.000016077 8 1 0.000009079 -0.000000055 0.000002401 9 6 0.000005686 0.000066727 0.000048852 10 1 0.000006975 -0.000001918 -0.000026476 11 1 0.000015248 -0.000000896 0.000021579 12 6 -0.000045824 -0.000005055 -0.000038890 13 1 0.000003766 -0.000007420 -0.000006959 14 6 0.000013113 -0.000009951 0.000025522 15 1 -0.000006395 0.000000915 -0.000005238 16 1 0.000006953 0.000000886 -0.000021294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066727 RMS 0.000022597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024783 RMS 0.000005150 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02829 0.00232 0.00370 0.00581 0.00751 Eigenvalues --- 0.00802 0.00805 0.00926 0.00961 0.01001 Eigenvalues --- 0.01111 0.01134 0.01214 0.01297 0.01467 Eigenvalues --- 0.01667 0.02077 0.02193 0.02439 0.02601 Eigenvalues --- 0.03551 0.03906 0.04345 0.04914 0.05420 Eigenvalues --- 0.05849 0.06033 0.06857 0.16239 0.21177 Eigenvalues --- 0.22381 0.24249 0.24685 0.26164 0.27892 Eigenvalues --- 0.29126 0.29517 0.30810 0.31497 0.32272 Eigenvalues --- 0.32360 0.34295 Eigenvectors required to have negative eigenvalues: R6 R22 R27 R23 R11 1 -0.30722 0.29021 0.19256 0.18376 -0.17152 R9 R7 R8 R26 D2 1 -0.16799 -0.16636 -0.15650 0.15139 0.14303 RFO step: Lambda0=4.273592368D-08 Lambda=-1.07686254D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014938 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00002 0.00000 -0.00004 -0.00004 2.03334 R2 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.62525 -0.00002 0.00000 0.00011 0.00011 2.62537 R4 5.05853 0.00000 0.00000 -0.00001 -0.00001 5.05852 R5 6.04591 0.00001 0.00000 0.00067 0.00067 6.04658 R6 3.81894 0.00001 0.00000 -0.00079 -0.00079 3.81815 R7 4.52123 0.00000 0.00000 -0.00076 -0.00076 4.52047 R8 4.64380 0.00001 0.00000 -0.00024 -0.00024 4.64356 R9 4.64423 -0.00001 0.00000 -0.00068 -0.00068 4.64354 R10 5.24702 0.00000 0.00000 0.00044 0.00044 5.24746 R11 4.52116 0.00000 0.00000 -0.00061 -0.00061 4.52055 R12 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R13 2.62535 0.00002 0.00000 -0.00005 -0.00005 2.62530 R14 5.05851 0.00000 0.00000 -0.00021 -0.00021 5.05829 R15 5.24775 0.00001 0.00000 -0.00032 -0.00032 5.24743 R16 5.44062 0.00000 0.00000 0.00001 0.00001 5.44062 R17 5.05866 0.00000 0.00000 -0.00032 -0.00032 5.05834 R18 5.24712 0.00000 0.00000 0.00004 0.00004 5.24716 R19 6.04614 0.00000 0.00000 0.00017 0.00017 6.04631 R20 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R21 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R22 3.81829 -0.00002 0.00000 -0.00018 -0.00018 3.81811 R23 4.64340 0.00000 0.00000 -0.00018 -0.00018 4.64321 R24 4.52102 -0.00001 0.00000 -0.00035 -0.00035 4.52067 R25 5.05858 0.00000 0.00000 -0.00008 -0.00008 5.05850 R26 4.52121 -0.00001 0.00000 -0.00050 -0.00050 4.52070 R27 4.64352 -0.00001 0.00000 -0.00013 -0.00013 4.64339 R28 2.03327 0.00002 0.00000 0.00005 0.00005 2.03332 R29 2.02998 0.00002 0.00000 0.00006 0.00006 2.03004 R30 2.62533 0.00002 0.00000 -0.00001 -0.00001 2.62532 R31 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R32 2.62520 -0.00001 0.00000 0.00017 0.00017 2.62537 R33 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 R34 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 A1 1.98662 0.00000 0.00000 -0.00007 -0.00007 1.98654 A2 2.07709 0.00000 0.00000 -0.00003 -0.00003 2.07706 A3 2.28768 0.00000 0.00000 0.00003 0.00003 2.28771 A4 2.37317 -0.00001 0.00000 0.00006 0.00006 2.37323 A5 1.49323 0.00000 0.00000 -0.00018 -0.00018 1.49305 A6 1.51969 0.00000 0.00000 0.00020 0.00020 1.51989 A7 2.07482 0.00000 0.00000 -0.00004 -0.00004 2.07478 A8 1.14219 0.00000 0.00000 0.00032 0.00032 1.14251 A9 2.14071 0.00000 0.00000 0.00012 0.00012 2.14083 A10 1.43574 0.00000 0.00000 -0.00012 -0.00012 1.43561 A11 1.63904 0.00000 0.00000 -0.00008 -0.00008 1.63896 A12 2.22205 0.00000 0.00000 0.00014 0.00014 2.22219 A13 0.85920 0.00000 0.00000 0.00010 0.00010 0.85931 A14 0.85169 0.00000 0.00000 -0.00003 -0.00003 0.85165 A15 0.70834 0.00000 0.00000 -0.00012 -0.00012 0.70821 A16 1.12370 0.00000 0.00000 -0.00002 -0.00002 1.12369 A17 0.85383 0.00000 0.00000 -0.00016 -0.00016 0.85367 A18 0.76068 0.00000 0.00000 0.00008 0.00008 0.76077 A19 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A20 2.10315 0.00000 0.00000 0.00004 0.00004 2.10319 A21 1.67947 0.00000 0.00000 -0.00001 -0.00001 1.67947 A22 1.86641 0.00001 0.00000 0.00004 0.00004 1.86645 A23 2.06281 0.00000 0.00000 0.00003 0.00003 2.06284 A24 1.51509 0.00000 0.00000 0.00020 0.00020 1.51529 A25 2.13744 0.00000 0.00000 0.00033 0.00033 2.13777 A26 1.90929 0.00000 0.00000 0.00041 0.00041 1.90970 A27 1.51486 0.00000 0.00000 0.00040 0.00040 1.51526 A28 1.67946 0.00000 0.00000 0.00001 0.00001 1.67947 A29 1.86635 0.00000 0.00000 0.00011 0.00011 1.86646 A30 0.93481 0.00000 0.00000 0.00008 0.00008 0.93489 A31 1.03751 0.00000 0.00000 0.00012 0.00012 1.03763 A32 0.77033 0.00001 0.00000 0.00009 0.00009 0.77041 A33 1.03740 0.00001 0.00000 0.00022 0.00022 1.03762 A34 0.95627 0.00001 0.00000 0.00026 0.00026 0.95653 A35 0.77040 0.00000 0.00000 0.00004 0.00004 0.77044 A36 2.07463 0.00000 0.00000 0.00016 0.00016 2.07478 A37 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A38 2.22224 0.00001 0.00000 0.00002 0.00002 2.22226 A39 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98652 A40 1.43592 0.00000 0.00000 -0.00028 -0.00028 1.43565 A41 2.14106 0.00001 0.00000 -0.00016 -0.00016 2.14090 A42 1.46508 0.00000 0.00000 -0.00020 -0.00020 1.46488 A43 1.51981 0.00000 0.00000 0.00002 0.00002 1.51983 A44 1.49304 0.00000 0.00000 -0.00007 -0.00007 1.49296 A45 2.28761 0.00001 0.00000 0.00001 0.00001 2.28762 A46 0.76071 0.00001 0.00000 0.00007 0.00007 0.76078 A47 0.85170 0.00001 0.00000 -0.00002 -0.00002 0.85168 A48 0.85918 0.00001 0.00000 0.00011 0.00011 0.85929 A49 0.85921 0.00001 0.00000 0.00010 0.00010 0.85931 A50 0.85165 0.00001 0.00000 0.00003 0.00003 0.85167 A51 2.28757 0.00001 0.00000 -0.00002 -0.00002 2.28755 A52 0.70829 0.00000 0.00000 -0.00005 -0.00005 0.70824 A53 1.12365 0.00001 0.00000 0.00003 0.00003 1.12369 A54 0.85371 0.00001 0.00000 -0.00004 -0.00004 0.85367 A55 2.37313 0.00001 0.00000 -0.00004 -0.00004 2.37309 A56 1.14261 0.00000 0.00000 -0.00003 -0.00003 1.14258 A57 1.63891 0.00000 0.00000 0.00013 0.00013 1.63904 A58 0.76071 0.00001 0.00000 0.00005 0.00005 0.76076 A59 1.49303 0.00000 0.00000 -0.00014 -0.00014 1.49289 A60 2.14094 0.00000 0.00000 -0.00007 -0.00007 2.14086 A61 1.57962 0.00000 0.00000 -0.00001 -0.00001 1.57961 A62 1.51975 0.00000 0.00000 -0.00001 -0.00001 1.51974 A63 1.43580 0.00000 0.00000 -0.00018 -0.00018 1.43562 A64 2.22227 0.00000 0.00000 0.00006 0.00006 2.22233 A65 1.98649 0.00000 0.00000 0.00002 0.00002 1.98650 A66 2.07729 0.00000 0.00000 -0.00020 -0.00020 2.07709 A67 2.07451 0.00000 0.00000 0.00026 0.00026 2.07477 A68 0.93484 0.00000 0.00000 0.00003 0.00003 0.93487 A69 1.67945 -0.00001 0.00000 -0.00006 -0.00006 1.67939 A70 0.77044 0.00000 0.00000 -0.00002 -0.00002 0.77042 A71 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761 A72 1.86642 -0.00001 0.00000 -0.00004 -0.00004 1.86638 A73 1.51488 0.00000 0.00000 0.00045 0.00045 1.51533 A74 2.13748 0.00000 0.00000 0.00034 0.00034 2.13782 A75 1.90954 0.00000 0.00000 0.00021 0.00021 1.90976 A76 1.67953 0.00000 0.00000 -0.00014 -0.00014 1.67939 A77 2.06289 0.00000 0.00000 -0.00002 -0.00002 2.06286 A78 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10310 A79 2.06283 0.00000 0.00000 0.00004 0.00004 2.06287 A80 0.76069 0.00000 0.00000 0.00008 0.00008 0.76077 A81 0.85158 -0.00001 0.00000 0.00009 0.00009 0.85167 A82 2.22195 0.00000 0.00000 0.00034 0.00034 2.22229 A83 1.43577 0.00000 0.00000 -0.00022 -0.00022 1.43555 A84 1.51950 0.00000 0.00000 0.00041 0.00041 1.51990 A85 0.85924 0.00000 0.00000 0.00009 0.00009 0.85933 A86 2.14077 0.00000 0.00000 -0.00001 -0.00001 2.14076 A87 1.49305 0.00000 0.00000 0.00004 0.00004 1.49309 A88 2.28744 0.00000 0.00000 0.00032 0.00032 2.28776 A89 2.07470 0.00001 0.00000 0.00005 0.00005 2.07475 A90 2.07741 -0.00001 0.00000 -0.00033 -0.00033 2.07708 A91 1.98653 0.00000 0.00000 -0.00001 -0.00002 1.98652 D1 0.31585 -0.00001 0.00000 -0.00036 -0.00036 0.31549 D2 3.10290 0.00000 0.00000 -0.00010 -0.00010 3.10280 D3 2.33967 0.00000 0.00000 -0.00007 -0.00007 2.33959 D4 1.98399 0.00000 0.00000 -0.00009 -0.00009 1.98390 D5 2.87172 -0.00001 0.00000 -0.00065 -0.00065 2.87107 D6 -0.62442 0.00000 0.00000 -0.00039 -0.00039 -0.62481 D7 -1.38765 0.00000 0.00000 -0.00036 -0.00036 -1.38801 D8 -1.74333 0.00000 0.00000 -0.00038 -0.00038 -1.74371 D9 -2.29409 0.00000 0.00000 -0.00032 -0.00032 -2.29440 D10 0.49296 0.00000 0.00000 -0.00006 -0.00006 0.49290 D11 -0.27027 0.00000 0.00000 -0.00003 -0.00003 -0.27030 D12 -0.62594 0.00000 0.00000 -0.00005 -0.00005 -0.62599 D13 -1.61165 -0.00001 0.00000 -0.00076 -0.00076 -1.61241 D14 1.17540 0.00000 0.00000 -0.00050 -0.00050 1.17490 D15 0.41217 0.00000 0.00000 -0.00048 -0.00048 0.41169 D16 0.05650 0.00000 0.00000 -0.00049 -0.00049 0.05600 D17 -2.54999 0.00000 0.00000 0.00011 0.00011 -2.54987 D18 -2.15576 -0.00001 0.00000 0.00021 0.00021 -2.15555 D19 -2.07059 0.00000 0.00000 -0.00030 -0.00030 -2.07089 D20 -1.67637 0.00000 0.00000 -0.00020 -0.00020 -1.67657 D21 -3.09885 0.00000 0.00000 -0.00038 -0.00038 -3.09923 D22 -2.70463 0.00000 0.00000 -0.00028 -0.00028 -2.70491 D23 0.90273 0.00000 0.00000 0.00011 0.00011 0.90283 D24 0.62510 0.00000 0.00000 -0.00014 -0.00014 0.62496 D25 -3.10278 0.00000 0.00000 0.00007 0.00007 -3.10271 D26 -1.17496 0.00000 0.00000 0.00011 0.00011 -1.17485 D27 -2.87104 0.00000 0.00000 0.00012 0.00012 -2.87092 D28 -0.31573 0.00000 0.00000 0.00032 0.00032 -0.31541 D29 1.61209 0.00000 0.00000 0.00036 0.00036 1.61245 D30 1.38857 0.00000 0.00000 -0.00039 -0.00039 1.38818 D31 -2.33931 0.00000 0.00000 -0.00018 -0.00018 -2.33949 D32 -0.41149 0.00000 0.00000 -0.00014 -0.00014 -0.41164 D33 1.74432 0.00000 0.00000 -0.00043 -0.00043 1.74388 D34 -1.98356 0.00000 0.00000 -0.00023 -0.00023 -1.98379 D35 -0.05574 0.00000 0.00000 -0.00019 -0.00019 -0.05593 D36 1.67659 0.00000 0.00000 0.00006 0.00006 1.67666 D37 2.70490 0.00000 0.00000 0.00008 0.00008 2.70498 D38 2.15561 -0.00001 0.00000 -0.00004 -0.00004 2.15558 D39 2.07123 0.00000 0.00000 -0.00021 -0.00021 2.07101 D40 3.09954 0.00000 0.00000 -0.00020 -0.00020 3.09934 D41 2.55025 -0.00001 0.00000 -0.00031 -0.00031 2.54993 D42 2.53018 0.00000 0.00000 -0.00025 -0.00025 2.52993 D43 -2.72470 0.00000 0.00000 -0.00024 -0.00024 -2.72493 D44 3.00920 -0.00001 0.00000 -0.00035 -0.00035 3.00885 D45 2.41968 0.00000 0.00000 -0.00006 -0.00006 2.41962 D46 3.14132 0.00000 0.00000 0.00026 0.00026 3.14158 D47 -3.14150 0.00001 0.00000 -0.00010 -0.00010 3.14158 D48 -2.41987 0.00000 0.00000 0.00023 0.00023 -2.41964 D49 1.69812 0.00000 0.00000 -0.00043 -0.00043 1.69769 D50 2.41976 0.00000 0.00000 -0.00010 -0.00010 2.41965 D51 1.43455 0.00000 0.00000 -0.00034 -0.00034 1.43420 D52 2.46285 0.00000 0.00000 -0.00032 -0.00032 2.46253 D53 1.98317 0.00000 0.00000 0.00033 0.00033 1.98350 D54 -2.70478 0.00000 0.00000 -0.00016 -0.00016 -2.70494 D55 -1.67648 0.00000 0.00000 -0.00014 -0.00014 -1.67662 D56 -2.15616 0.00000 0.00000 0.00052 0.00052 -2.15564 D57 -3.09897 0.00000 0.00000 -0.00031 -0.00031 -3.09928 D58 -2.07067 0.00000 0.00000 -0.00028 -0.00028 -2.07095 D59 -2.55035 0.00000 0.00000 0.00037 0.00037 -2.54998 D60 2.72527 0.00000 0.00000 -0.00026 -0.00026 2.72501 D61 -2.52962 0.00000 0.00000 -0.00024 -0.00024 -2.52985 D62 -3.00930 0.00000 0.00000 0.00042 0.00042 -3.00888 D63 -0.90261 0.00000 0.00000 -0.00025 -0.00025 -0.90286 D64 -2.02946 0.00000 0.00000 0.00010 0.00010 -2.02936 D65 -1.69995 0.00000 0.00000 -0.00024 -0.00024 -1.70018 D66 -1.24102 0.00000 0.00000 -0.00028 -0.00028 -1.24129 D67 0.04937 0.00000 0.00000 0.00015 0.00015 0.04951 D68 -2.09462 0.00000 0.00000 0.00009 0.00009 -2.09453 D69 2.54987 0.00000 0.00000 -0.00001 -0.00001 2.54986 D70 3.00880 0.00000 0.00000 -0.00005 -0.00005 3.00875 D71 -1.98400 0.00000 0.00000 0.00037 0.00037 -1.98363 D72 2.15520 0.00000 0.00000 0.00031 0.00031 2.15551 D73 3.09937 0.00000 0.00000 -0.00005 -0.00005 3.09933 D74 -2.72488 0.00000 0.00000 -0.00009 -0.00009 -2.72497 D75 -1.43450 0.00000 0.00000 0.00034 0.00034 -1.43416 D76 2.70470 0.00000 0.00000 0.00028 0.00028 2.70498 D77 2.07107 0.00000 0.00000 -0.00010 -0.00010 2.07097 D78 2.53000 0.00000 0.00000 -0.00014 -0.00014 2.52986 D79 -2.46280 0.00000 0.00000 0.00028 0.00028 -2.46252 D80 1.67639 0.00000 0.00000 0.00023 0.00023 1.67662 D81 0.27051 0.00000 0.00000 -0.00017 -0.00017 0.27035 D82 0.62623 0.00000 0.00000 -0.00022 -0.00022 0.62602 D83 2.29416 0.00000 0.00000 0.00028 0.00028 2.29444 D84 -0.49301 0.00000 0.00000 0.00024 0.00024 -0.49277 D85 -0.85268 -0.00001 0.00000 -0.00020 -0.00020 -0.85287 D86 -0.49695 -0.00001 0.00000 -0.00025 -0.00025 -0.49720 D87 1.17097 -0.00001 0.00000 0.00025 0.00025 1.17122 D88 -1.61620 0.00000 0.00000 0.00021 0.00021 -1.61599 D89 -0.41142 0.00000 0.00000 -0.00020 -0.00020 -0.41162 D90 -0.05570 0.00000 0.00000 -0.00025 -0.00025 -0.05595 D91 1.61222 0.00000 0.00000 0.00025 0.00025 1.61247 D92 -1.17495 0.00000 0.00000 0.00020 0.00020 -1.17474 D93 -2.33942 0.00000 0.00000 -0.00004 -0.00004 -2.33946 D94 -1.98369 0.00000 0.00000 -0.00009 -0.00009 -1.98379 D95 -0.31577 0.00000 0.00000 0.00041 0.00041 -0.31537 D96 -3.10294 0.00000 0.00000 0.00036 0.00036 -3.10258 D97 1.38837 0.00000 0.00000 -0.00018 -0.00018 1.38819 D98 1.74409 0.00000 0.00000 -0.00023 -0.00023 1.74386 D99 -2.87117 0.00000 0.00000 0.00027 0.00027 -2.87090 D100 0.62485 0.00000 0.00000 0.00022 0.00022 0.62507 D101 0.41208 0.00000 0.00000 -0.00041 -0.00041 0.41167 D102 -1.38760 0.00000 0.00000 -0.00039 -0.00039 -1.38799 D103 2.33953 0.00000 0.00000 0.00017 0.00017 2.33970 D104 1.17534 0.00000 0.00000 -0.00056 -0.00056 1.17477 D105 -0.62434 0.00000 0.00000 -0.00054 -0.00054 -0.62488 D106 3.10279 0.00000 0.00000 0.00002 0.00002 3.10280 D107 -1.61184 0.00000 0.00000 -0.00059 -0.00059 -1.61244 D108 2.87166 0.00000 0.00000 -0.00057 -0.00057 2.87109 D109 0.31560 0.00000 0.00000 -0.00001 -0.00001 0.31559 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.247458D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R5 R(1,13) 3.1994 -DE/DX = 0.0 ! ! R6 R(1,14) 2.0209 -DE/DX = 0.0 ! ! R7 R(1,15) 2.3925 -DE/DX = 0.0 ! ! R8 R(1,16) 2.4574 -DE/DX = 0.0 ! ! R9 R(2,14) 2.4576 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7766 -DE/DX = 0.0 ! ! R11 R(3,14) 2.3925 -DE/DX = 0.0 ! ! R12 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R14 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R15 R(4,11) 2.777 -DE/DX = 0.0 ! ! R16 R(4,12) 2.879 -DE/DX = 0.0 ! ! R17 R(4,14) 2.6769 -DE/DX = 0.0 ! ! R18 R(4,15) 2.7767 -DE/DX = 0.0 ! ! R19 R(5,9) 3.1995 -DE/DX = 0.0 ! ! R20 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R21 R(6,8) 1.076 -DE/DX = 0.0 ! ! R22 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R23 R(6,10) 2.4572 -DE/DX = 0.0 ! ! R24 R(6,11) 2.3924 -DE/DX = 0.0 ! ! R25 R(6,12) 2.6769 -DE/DX = 0.0 ! ! R26 R(7,9) 2.3925 -DE/DX = 0.0 ! ! R27 R(8,9) 2.4572 -DE/DX = 0.0 ! ! R28 R(9,10) 1.076 -DE/DX = 0.0 ! ! R29 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R30 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R32 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R34 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8247 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0086 -DE/DX = 0.0 ! ! A3 A(2,1,12) 131.0742 -DE/DX = 0.0 ! ! A4 A(2,1,13) 135.9728 -DE/DX = 0.0 ! ! A5 A(2,1,15) 85.5558 -DE/DX = 0.0 ! ! A6 A(2,1,16) 87.0717 -DE/DX = 0.0 ! ! A7 A(3,1,4) 118.8785 -DE/DX = 0.0 ! ! A8 A(3,1,13) 65.4427 -DE/DX = 0.0 ! ! A9 A(3,1,15) 122.6535 -DE/DX = 0.0 ! ! A10 A(3,1,16) 82.2618 -DE/DX = 0.0 ! ! A11 A(4,1,13) 93.91 -DE/DX = 0.0 ! ! A12 A(4,1,16) 127.3138 -DE/DX = 0.0 ! ! A13 A(12,1,15) 49.2288 -DE/DX = 0.0 ! ! A14 A(12,1,16) 48.798 -DE/DX = 0.0 ! ! A15 A(13,1,14) 40.5848 -DE/DX = 0.0 ! ! A16 A(13,1,15) 64.3835 -DE/DX = 0.0 ! ! A17 A(13,1,16) 48.9209 -DE/DX = 0.0 ! ! A18 A(15,1,16) 43.584 -DE/DX = 0.0 ! ! A19 A(1,4,5) 118.1905 -DE/DX = 0.0 ! ! A20 A(1,4,6) 120.5016 -DE/DX = 0.0 ! ! A21 A(1,4,9) 96.2268 -DE/DX = 0.0 ! ! A22 A(1,4,11) 106.9376 -DE/DX = 0.0 ! ! A23 A(5,4,6) 118.1906 -DE/DX = 0.0 ! ! A24 A(5,4,11) 86.8082 -DE/DX = 0.0 ! ! A25 A(5,4,12) 122.4662 -DE/DX = 0.0 ! ! A26 A(5,4,14) 109.3945 -DE/DX = 0.0 ! ! A27 A(5,4,15) 86.7949 -DE/DX = 0.0 ! ! A28 A(6,4,14) 96.2261 -DE/DX = 0.0 ! ! A29 A(6,4,15) 106.9343 -DE/DX = 0.0 ! ! A30 A(9,4,14) 53.5605 -DE/DX = 0.0 ! ! A31 A(9,4,15) 59.4448 -DE/DX = 0.0 ! ! A32 A(11,4,12) 44.1364 -DE/DX = 0.0 ! ! A33 A(11,4,14) 59.4388 -DE/DX = 0.0 ! ! A34 A(11,4,15) 54.7902 -DE/DX = 0.0 ! ! A35 A(12,4,15) 44.1405 -DE/DX = 0.0 ! ! A36 A(4,6,7) 118.8673 -DE/DX = 0.0 ! ! A37 A(4,6,8) 119.0072 -DE/DX = 0.0 ! ! A38 A(4,6,10) 127.3248 -DE/DX = 0.0 ! ! A39 A(7,6,8) 113.8206 -DE/DX = 0.0 ! ! A40 A(7,6,10) 82.2724 -DE/DX = 0.0 ! ! A41 A(7,6,11) 122.6738 -DE/DX = 0.0 ! ! A42 A(7,6,12) 83.943 -DE/DX = 0.0 ! ! A43 A(8,6,10) 87.0784 -DE/DX = 0.0 ! ! A44 A(8,6,11) 85.5447 -DE/DX = 0.0 ! ! A45 A(8,6,12) 131.0704 -DE/DX = 0.0 ! ! A46 A(10,6,11) 43.5856 -DE/DX = 0.0 ! ! A47 A(10,6,12) 48.7987 -DE/DX = 0.0 ! ! A48 A(11,6,12) 49.2274 -DE/DX = 0.0 ! ! A49 A(4,9,7) 49.2292 -DE/DX = 0.0 ! ! A50 A(4,9,8) 48.7958 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0682 -DE/DX = 0.0 ! ! A52 A(5,9,6) 40.5821 -DE/DX = 0.0 ! ! A53 A(5,9,7) 64.3806 -DE/DX = 0.0 ! ! A54 A(5,9,8) 48.914 -DE/DX = 0.0 ! ! A55 A(5,9,10) 135.9701 -DE/DX = 0.0 ! ! A56 A(5,9,11) 65.4669 -DE/DX = 0.0 ! ! A57 A(5,9,12) 93.9028 -DE/DX = 0.0 ! ! A58 A(7,9,8) 43.5855 -DE/DX = 0.0 ! ! A59 A(7,9,10) 85.5442 -DE/DX = 0.0 ! ! A60 A(7,9,11) 122.6666 -DE/DX = 0.0 ! ! A61 A(7,9,12) 90.5054 -DE/DX = 0.0 ! ! A62 A(8,9,10) 87.0754 -DE/DX = 0.0 ! ! A63 A(8,9,11) 82.265 -DE/DX = 0.0 ! ! A64 A(8,9,12) 127.3266 -DE/DX = 0.0 ! ! A65 A(10,9,11) 113.8174 -DE/DX = 0.0 ! ! A66 A(10,9,12) 119.0201 -DE/DX = 0.0 ! ! A67 A(11,9,12) 118.8609 -DE/DX = 0.0 ! ! A68 A(1,12,6) 53.5623 -DE/DX = 0.0 ! ! A69 A(1,12,9) 96.2252 -DE/DX = 0.0 ! ! A70 A(3,12,4) 44.1432 -DE/DX = 0.0 ! ! A71 A(3,12,6) 59.4501 -DE/DX = 0.0 ! ! A72 A(3,12,9) 106.9377 -DE/DX = 0.0 ! ! A73 A(3,12,13) 86.7964 -DE/DX = 0.0 ! ! A74 A(4,12,13) 122.4684 -DE/DX = 0.0 ! ! A75 A(6,12,13) 109.4088 -DE/DX = 0.0 ! ! A76 A(6,12,14) 96.2298 -DE/DX = 0.0 ! ! A77 A(9,12,13) 118.1946 -DE/DX = 0.0 ! ! A78 A(9,12,14) 120.4989 -DE/DX = 0.0 ! ! A79 A(13,12,14) 118.1912 -DE/DX = 0.0 ! ! A80 A(2,14,3) 43.5845 -DE/DX = 0.0 ! ! A81 A(2,14,4) 48.792 -DE/DX = 0.0 ! ! A82 A(2,14,12) 127.3082 -DE/DX = 0.0 ! ! A83 A(2,14,15) 82.2633 -DE/DX = 0.0 ! ! A84 A(2,14,16) 87.0609 -DE/DX = 0.0 ! ! A85 A(3,14,4) 49.2308 -DE/DX = 0.0 ! ! A86 A(3,14,15) 122.6573 -DE/DX = 0.0 ! ! A87 A(3,14,16) 85.5457 -DE/DX = 0.0 ! ! A88 A(4,14,16) 131.0609 -DE/DX = 0.0 ! ! A89 A(12,14,15) 118.8717 -DE/DX = 0.0 ! ! A90 A(12,14,16) 119.027 -DE/DX = 0.0 ! ! A91 A(15,14,16) 113.8199 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7829 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 134.053 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) 113.6743 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 164.5372 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -35.7768 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -79.5067 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) -99.8854 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) -131.4415 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) 28.2445 -DE/DX = 0.0 ! ! D11 D(13,1,4,9) -15.4853 -DE/DX = 0.0 ! ! D12 D(13,1,4,11) -35.864 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) -92.3405 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) 67.3454 -DE/DX = 0.0 ! ! D15 D(16,1,4,9) 23.6156 -DE/DX = 0.0 ! ! D16 D(16,1,4,11) 3.2369 -DE/DX = 0.0 ! ! D17 D(2,1,12,6) -146.1034 -DE/DX = 0.0 ! ! D18 D(2,1,12,9) -123.5162 -DE/DX = 0.0 ! ! D19 D(15,1,12,6) -118.6362 -DE/DX = 0.0 ! ! D20 D(15,1,12,9) -96.0489 -DE/DX = 0.0 ! ! D21 D(16,1,12,6) -177.5509 -DE/DX = 0.0 ! ! D22 D(16,1,12,9) -154.9637 -DE/DX = 0.0 ! ! D23 D(1,3,12,14) 51.7225 -DE/DX = 0.0 ! ! D24 D(1,4,6,7) 35.8157 -DE/DX = 0.0 ! ! D25 D(1,4,6,8) -177.776 -DE/DX = 0.0 ! ! D26 D(1,4,6,10) -67.3201 -DE/DX = 0.0 ! ! D27 D(5,4,6,7) -164.4983 -DE/DX = 0.0 ! ! D28 D(5,4,6,8) -18.09 -DE/DX = 0.0 ! ! D29 D(5,4,6,10) 92.3659 -DE/DX = 0.0 ! ! D30 D(14,4,6,7) 79.5591 -DE/DX = 0.0 ! ! D31 D(14,4,6,8) -134.0326 -DE/DX = 0.0 ! ! D32 D(14,4,6,10) -23.5767 -DE/DX = 0.0 ! ! D33 D(15,4,6,7) 99.9419 -DE/DX = 0.0 ! ! D34 D(15,4,6,8) -113.6498 -DE/DX = 0.0 ! ! D35 D(15,4,6,10) -3.1939 -DE/DX = 0.0 ! ! D36 D(1,4,9,7) 96.0618 -DE/DX = 0.0 ! ! D37 D(1,4,9,8) 154.9795 -DE/DX = 0.0 ! ! D38 D(1,4,9,10) 123.5076 -DE/DX = 0.0 ! ! D39 D(14,4,9,7) 118.6726 -DE/DX = 0.0 ! ! D40 D(14,4,9,8) 177.5903 -DE/DX = 0.0 ! ! D41 D(14,4,9,10) 146.1185 -DE/DX = 0.0 ! ! D42 D(15,4,9,7) 144.9685 -DE/DX = 0.0 ! ! D43 D(15,4,9,8) -156.1137 -DE/DX = 0.0 ! ! D44 D(15,4,9,10) 172.4144 -DE/DX = 0.0 ! ! D45 D(5,4,12,3) 138.6373 -DE/DX = 0.0 ! ! D46 D(5,4,12,13) 179.9842 -DE/DX = 0.0 ! ! D47 D(11,4,12,3) 180.005 -DE/DX = 0.0 ! ! D48 D(11,4,12,13) -138.6481 -DE/DX = 0.0 ! ! D49 D(15,4,12,3) 97.2949 -DE/DX = 0.0 ! ! D50 D(15,4,12,13) 138.6418 -DE/DX = 0.0 ! ! D51 D(5,4,14,2) 82.1935 -DE/DX = 0.0 ! ! D52 D(5,4,14,3) 141.1109 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) 113.6273 -DE/DX = 0.0 ! ! D54 D(6,4,14,2) -154.9727 -DE/DX = 0.0 ! ! D55 D(6,4,14,3) -96.0553 -DE/DX = 0.0 ! ! D56 D(6,4,14,16) -123.5389 -DE/DX = 0.0 ! ! D57 D(9,4,14,2) -177.5579 -DE/DX = 0.0 ! ! D58 D(9,4,14,3) -118.6406 -DE/DX = 0.0 ! ! D59 D(9,4,14,16) -146.1242 -DE/DX = 0.0 ! ! D60 D(11,4,14,2) 156.1463 -DE/DX = 0.0 ! ! D61 D(11,4,14,3) -144.9363 -DE/DX = 0.0 ! ! D62 D(11,4,14,16) -172.4199 -DE/DX = 0.0 ! ! D63 D(14,4,15,1) -51.7158 -DE/DX = 0.0 ! ! D64 D(9,6,11,4) -116.2794 -DE/DX = 0.0 ! ! D65 D(7,6,12,1) -97.3997 -DE/DX = 0.0 ! ! D66 D(7,6,12,3) -71.1051 -DE/DX = 0.0 ! ! D67 D(7,6,12,13) 2.8285 -DE/DX = 0.0 ! ! D68 D(7,6,12,14) -120.013 -DE/DX = 0.0 ! ! D69 D(8,6,12,1) 146.0969 -DE/DX = 0.0 ! ! D70 D(8,6,12,3) 172.3916 -DE/DX = 0.0 ! ! D71 D(8,6,12,13) -113.6749 -DE/DX = 0.0 ! ! D72 D(8,6,12,14) 123.4837 -DE/DX = 0.0 ! ! D73 D(10,6,12,1) 177.581 -DE/DX = 0.0 ! ! D74 D(10,6,12,3) -156.1243 -DE/DX = 0.0 ! ! D75 D(10,6,12,13) -82.1908 -DE/DX = 0.0 ! ! D76 D(10,6,12,14) 154.9678 -DE/DX = 0.0 ! ! D77 D(11,6,12,1) 118.6636 -DE/DX = 0.0 ! ! D78 D(11,6,12,3) 144.9583 -DE/DX = 0.0 ! ! D79 D(11,6,12,13) -141.1082 -DE/DX = 0.0 ! ! D80 D(11,6,12,14) 96.0503 -DE/DX = 0.0 ! ! D81 D(5,9,12,1) 15.4992 -DE/DX = 0.0 ! ! D82 D(5,9,12,3) 35.8806 -DE/DX = 0.0 ! ! D83 D(5,9,12,13) 131.4456 -DE/DX = 0.0 ! ! D84 D(5,9,12,14) -28.2475 -DE/DX = 0.0 ! ! D85 D(7,9,12,1) -48.8547 -DE/DX = 0.0 ! ! D86 D(7,9,12,3) -28.4733 -DE/DX = 0.0 ! ! D87 D(7,9,12,13) 67.0917 -DE/DX = 0.0 ! ! D88 D(7,9,12,14) -92.6014 -DE/DX = 0.0 ! ! D89 D(8,9,12,1) -23.5728 -DE/DX = 0.0 ! ! D90 D(8,9,12,3) -3.1914 -DE/DX = 0.0 ! ! D91 D(8,9,12,13) 92.3736 -DE/DX = 0.0 ! ! D92 D(8,9,12,14) -67.3195 -DE/DX = 0.0 ! ! D93 D(10,9,12,1) -134.0388 -DE/DX = 0.0 ! ! D94 D(10,9,12,3) -113.6574 -DE/DX = 0.0 ! ! D95 D(10,9,12,13) -18.0924 -DE/DX = 0.0 ! ! D96 D(10,9,12,14) -177.7855 -DE/DX = 0.0 ! ! D97 D(11,9,12,1) 79.5478 -DE/DX = 0.0 ! ! D98 D(11,9,12,3) 99.9292 -DE/DX = 0.0 ! ! D99 D(11,9,12,13) -164.5058 -DE/DX = 0.0 ! ! D100 D(11,9,12,14) 35.8011 -DE/DX = 0.0 ! ! D101 D(6,12,14,2) 23.6105 -DE/DX = 0.0 ! ! D102 D(6,12,14,15) -79.5037 -DE/DX = 0.0 ! ! D103 D(6,12,14,16) 134.0452 -DE/DX = 0.0 ! ! D104 D(9,12,14,2) 67.3419 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -35.7723 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 177.7765 -DE/DX = 0.0 ! ! D107 D(13,12,14,2) -92.3519 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.5339 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) 18.0828 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041182 -0.297246 0.683533 2 1 0 -0.857678 -0.289580 1.274982 3 1 0 -0.090978 0.084877 -0.311729 4 6 0 1.264910 -0.114731 1.315294 5 1 0 1.315145 -0.265971 2.379284 6 6 0 2.447981 -0.164728 0.588707 7 1 0 2.458959 0.225893 -0.411922 8 1 0 3.384134 -0.056132 1.107894 9 6 0 2.535102 -2.116031 0.071544 10 1 0 3.433938 -2.123493 -0.519832 11 1 0 2.667308 -2.498656 1.066564 12 6 0 1.311270 -2.298727 -0.560056 13 1 0 1.260786 -2.147545 -1.624028 14 6 0 0.128404 -2.248999 0.166737 15 1 0 0.117801 -2.639044 1.167614 16 1 0 -0.808016 -2.357693 -0.351941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076021 0.000000 3 H 1.074258 1.801582 0.000000 4 C 1.389224 2.130159 2.127317 0.000000 5 H 2.121211 2.437459 3.056440 1.075858 0.000000 6 C 2.412309 3.378453 2.705439 1.389275 2.121257 7 H 2.705428 3.756520 2.555798 2.127218 3.056317 8 H 3.378394 4.251516 3.756543 2.130155 2.437454 9 C 3.146768 4.036725 3.447780 2.676846 3.199482 10 H 4.036590 5.000256 4.164761 3.479583 4.042839 11 H 3.448109 4.165211 4.022744 2.776992 2.921722 12 C 2.676857 3.479709 2.776604 2.879050 3.573770 13 H 3.199355 4.042794 2.921147 3.573788 4.423775 14 C 2.020897 2.457619 2.392496 2.676925 3.199394 15 H 2.392534 2.546187 3.106733 2.776656 2.921173 16 H 2.457394 2.631813 2.545959 3.479593 4.042611 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.075979 1.801479 0.000000 9 C 2.020553 2.392519 2.457246 0.000000 10 H 2.457180 2.545946 2.631720 1.075958 0.000000 11 H 2.392420 3.106847 2.545873 1.074219 1.801422 12 C 2.676887 2.777201 3.479663 1.389267 2.130269 13 H 3.199561 2.921990 4.043020 2.121282 2.437707 14 C 3.146853 3.448395 4.036610 2.412247 3.378414 15 H 3.447769 4.022912 4.164604 2.705228 3.756332 16 H 4.036760 4.165530 5.000242 3.378487 4.251730 11 12 13 14 15 11 H 0.000000 12 C 2.127135 0.000000 13 H 3.056284 1.075844 0.000000 14 C 2.705189 1.389198 2.121184 0.000000 15 H 2.555368 2.127211 3.056346 1.074245 0.000000 16 H 3.756315 2.130295 2.437685 1.075976 1.801484 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 0.976754 -1.206488 0.256900 2 1 0 1.300208 -2.126289 -0.198253 3 1 0 0.822220 -1.278058 1.317573 4 6 0 1.412467 -0.000577 -0.277773 5 1 0 1.803964 -0.000839 -1.279871 6 6 0 0.977604 1.205820 0.256629 7 1 0 0.823791 1.277740 1.317352 8 1 0 1.301631 2.125227 -0.198815 9 6 0 -0.976675 1.206510 -0.256622 10 1 0 -1.299914 2.126294 0.198569 11 1 0 -0.822697 1.278107 -1.317335 12 6 0 -1.412463 0.000477 0.277828 13 1 0 -1.803994 0.000489 1.279898 14 6 0 -0.977738 -1.205738 -0.256898 15 1 0 -0.823312 -1.277261 -1.317576 16 1 0 -1.301592 -2.125436 0.198073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907974 4.0332541 2.4715862 ********************************************************************** 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 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95519 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65471 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50790 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47903 -0.33705 -0.28109 Alpha virt. eigenvalues -- 0.14419 0.20669 0.28004 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34103 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41866 0.53031 0.53982 Alpha virt. eigenvalues -- 0.57314 0.57357 0.88002 0.88842 0.89363 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12128 1.14691 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28953 1.29574 1.31547 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45978 1.48869 1.61258 1.62751 1.67677 Alpha virt. eigenvalues -- 1.77705 1.95823 2.00064 2.28231 2.30806 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373045 0.387650 0.397085 0.438567 -0.042379 -0.112856 2 H 0.387650 0.471744 -0.024071 -0.044488 -0.002377 0.003385 3 H 0.397085 -0.024071 0.474383 -0.049735 0.002274 0.000555 4 C 0.438567 -0.044488 -0.049735 5.303702 0.407685 0.438354 5 H -0.042379 -0.002377 0.002274 0.407685 0.468742 -0.042376 6 C -0.112856 0.003385 0.000555 0.438354 -0.042376 5.373052 7 H 0.000552 -0.000042 0.001856 -0.049745 0.002275 0.397079 8 H 0.003386 -0.000062 -0.000042 -0.044483 -0.002378 0.387649 9 C -0.018449 0.000187 0.000461 -0.055794 0.000218 0.093460 10 H 0.000187 0.000000 -0.000011 0.001082 -0.000016 -0.010556 11 H 0.000460 -0.000011 -0.000005 -0.006379 0.000398 -0.020990 12 C -0.055780 0.001081 -0.006387 -0.052643 0.000010 -0.055788 13 H 0.000215 -0.000016 0.000398 0.000010 0.000004 0.000217 14 C 0.093182 -0.010528 -0.020982 -0.055769 0.000214 -0.018447 15 H -0.020976 -0.000562 0.000958 -0.006386 0.000399 0.000461 16 H -0.010536 -0.000291 -0.000562 0.001081 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000552 0.003386 -0.018449 0.000187 0.000460 -0.055780 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001081 3 H 0.001856 -0.000042 0.000461 -0.000011 -0.000005 -0.006387 4 C -0.049745 -0.044483 -0.055794 0.001082 -0.006379 -0.052643 5 H 0.002275 -0.002378 0.000218 -0.000016 0.000398 0.000010 6 C 0.397079 0.387649 0.093460 -0.010556 -0.020990 -0.055788 7 H 0.474405 -0.024074 -0.020984 -0.000563 0.000958 -0.006377 8 H -0.024074 0.471760 -0.010553 -0.000291 -0.000562 0.001082 9 C -0.020984 -0.010553 5.373008 0.387654 0.397083 0.438373 10 H -0.000563 -0.000291 0.387654 0.471721 -0.024077 -0.044461 11 H 0.000958 -0.000562 0.397083 -0.024077 0.474425 -0.049763 12 C -0.006377 0.001082 0.438373 -0.044461 -0.049763 5.303716 13 H 0.000397 -0.000016 -0.042364 -0.002377 0.002275 0.407676 14 C 0.000460 0.000187 -0.112869 0.003385 0.000553 0.438577 15 H -0.000005 -0.000011 0.000554 -0.000042 0.001858 -0.049754 16 H -0.000011 0.000000 0.003384 -0.000062 -0.000042 -0.044462 13 14 15 16 1 C 0.000215 0.093182 -0.020976 -0.010536 2 H -0.000016 -0.010528 -0.000562 -0.000291 3 H 0.000398 -0.020982 0.000958 -0.000562 4 C 0.000010 -0.055769 -0.006386 0.001081 5 H 0.000004 0.000214 0.000399 -0.000016 6 C 0.000217 -0.018447 0.000461 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042364 -0.112869 0.000554 0.003384 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000553 0.001858 -0.000042 12 C 0.407676 0.438577 -0.049754 -0.044462 13 H 0.468727 -0.042376 0.002275 -0.002375 14 C -0.042376 5.373008 0.397089 0.387654 15 H 0.002275 0.397089 0.474397 -0.024076 16 H -0.002375 0.387654 -0.024076 0.471699 Mulliken atomic charges: 1 1 C -0.433352 2 H 0.218402 3 H 0.223824 4 C -0.225061 5 H 0.207325 6 C -0.433385 7 H 0.223819 8 H 0.218409 9 C -0.433368 10 H 0.218427 11 H 0.223819 12 C -0.225100 13 H 0.207330 14 C -0.433339 15 H 0.223821 16 H 0.218430 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008874 4 C -0.017736 6 C 0.008843 9 C 0.008878 12 C -0.017770 14 C 0.008912 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6413 ZZ= -36.8759 XY= 0.0034 XZ= -2.0239 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3230 ZZ= 2.0884 XY= 0.0034 XZ= -2.0239 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0033 ZZZ= 0.0003 XYY= -0.0007 XXY= 0.0007 XXZ= -0.0006 XZZ= 0.0002 YZZ= 0.0005 YYZ= 0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6887 YYYY= -308.1867 ZZZZ= -86.5042 XXXY= 0.0223 XXXZ= -13.2273 YYYX= 0.0065 YYYZ= 0.0042 ZZZX= -2.6537 ZZZY= 0.0011 XXYY= -111.4789 XXZZ= -73.4697 YYZZ= -68.8276 XXYZ= 0.0024 YYXZ= -4.0242 ZZXY= 0.0016 N-N= 2.317569088782D+02 E-N=-1.001854669482D+03 KE= 2.312267545839D+02 1|1|UNPC-CHWS-LAP79|FTS|RHF|3-21G|C6H10|RR1210|25-Oct-2012|0||# opt=(c alcfc,ts,noeigen) hf/3-21g geom=connectivity||Chair TS optimisation 1| |0,1|C,0.0411821978,-0.2972464071,0.6835326714|H,-0.8576781584,-0.2895 795907,1.2749815038|H,-0.0909775872,0.0848767923,-0.3117287604|C,1.264 9096691,-0.1147314038,1.3152944355|H,1.3151454281,-0.2659711173,2.3792 842944|C,2.4479810075,-0.1647276032,0.5887072423|H,2.458959492,0.22589 2855,-0.4119221523|H,3.3841342492,-0.0561324062,1.107893694|C,2.535102 3688,-2.116031289,0.0715435821|H,3.4339382038,-2.1234932298,-0.5198317 723|H,2.6673081508,-2.49865592,1.0665640624|C,1.3112696845,-2.29872732 93,-0.5600562021|H,1.2607862791,-2.1475446133,-1.6240281092|C,0.128404 2887,-2.2489993177,0.1667371366|H,0.1178012044,-2.6390439376,1.1676142 295|H,-0.8080155082,-2.3576929423,-0.3519413557||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6193224|RMSD=4.519e-009|RMSF=2.260e-005|Dipole=- 0.0001136,-0.0000237,0.0000282|Quadrupole=2.4566041,-3.9453266,1.48872 25,0.2898527,0.0505618,-1.6186424|PG=C01 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 25 12:00:59 2012.