Entering Link 1 = C:\G09W\l1.exe PID= 3512. 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 27-Nov-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair and Boat\CHA IR_frozen_derivative.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.06973 1.207 0.25476 C 1.43789 0.00362 -0.303 H 1.3518 2.12981 -0.21731 H 0.8837 1.27405 1.30905 C 1.05768 -1.2087 0.2537 H 1.80243 0.00275 -1.31535 H 1.35559 -2.12794 -0.21613 H 0.8967 -1.27574 1.31267 C -1.07055 1.20596 -0.25434 C -1.43873 0.00211 0.30254 H -1.35551 2.12841 0.21675 H -0.88276 1.27314 -1.30833 C -1.05582 -1.20977 -0.25339 H -1.80763 0.00044 1.31328 H -1.35375 -2.1294 0.21565 H -0.89183 -1.27684 -1.31189 The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3765 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.0727 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.7832 estimate D2E/DX2 ! ! R6 R(1,11) 2.5947 estimate D2E/DX2 ! ! R7 R(1,12) 2.502 estimate D2E/DX2 ! ! R8 R(2,5) 1.3871 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7821 estimate D2E/DX2 ! ! R11 R(2,13) 2.7737 estimate D2E/DX2 ! ! R12 R(3,9) 2.5928 estimate D2E/DX2 ! ! R13 R(4,9) 2.5036 estimate D2E/DX2 ! ! R14 R(5,7) 1.0745 estimate D2E/DX2 ! ! R15 R(5,8) 1.0732 estimate D2E/DX2 ! ! R16 R(5,10) 2.775 estimate D2E/DX2 ! ! R17 R(5,13) 2.1735 calc D2E/DXDY, step= 0.0026 ! ! R18 R(5,15) 2.5815 estimate D2E/DX2 ! ! R19 R(5,16) 2.5013 estimate D2E/DX2 ! ! R20 R(7,13) 2.5806 estimate D2E/DX2 ! ! R21 R(8,13) 2.5038 estimate D2E/DX2 ! ! R22 R(9,10) 1.3766 estimate D2E/DX2 ! ! R23 R(9,11) 1.0743 estimate D2E/DX2 ! ! R24 R(9,12) 1.0727 estimate D2E/DX2 ! ! R25 R(10,13) 1.3872 estimate D2E/DX2 ! ! R26 R(10,14) 1.076 estimate D2E/DX2 ! ! R27 R(13,15) 1.0745 estimate D2E/DX2 ! ! R28 R(13,16) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.179 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9527 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.5039 estimate D2E/DX2 ! ! A4 A(2,1,11) 123.6771 estimate D2E/DX2 ! ! A5 A(2,1,12) 88.7785 estimate D2E/DX2 ! ! A6 A(3,1,4) 115.072 estimate D2E/DX2 ! ! A7 A(3,1,10) 128.0305 estimate D2E/DX2 ! ! A8 A(3,1,11) 86.212 estimate D2E/DX2 ! ! A9 A(3,1,12) 84.7015 estimate D2E/DX2 ! ! A10 A(4,1,10) 81.5982 estimate D2E/DX2 ! ! A11 A(4,1,11) 80.218 estimate D2E/DX2 ! ! A12 A(4,1,12) 118.4927 estimate D2E/DX2 ! ! A13 A(10,1,11) 46.4932 estimate D2E/DX2 ! ! A14 A(10,1,12) 47.065 estimate D2E/DX2 ! ! A15 A(11,1,12) 41.5853 estimate D2E/DX2 ! ! A16 A(1,2,5) 121.8787 estimate D2E/DX2 ! ! A17 A(1,2,6) 118.2003 estimate D2E/DX2 ! ! A18 A(1,2,13) 97.7436 estimate D2E/DX2 ! ! A19 A(5,2,6) 118.0179 estimate D2E/DX2 ! ! A20 A(5,2,9) 97.0972 estimate D2E/DX2 ! ! A21 A(6,2,9) 108.8006 estimate D2E/DX2 ! ! A22 A(6,2,13) 108.728 estimate D2E/DX2 ! ! A23 A(9,2,13) 51.5474 estimate D2E/DX2 ! ! A24 A(2,5,7) 119.7503 estimate D2E/DX2 ! ! A25 A(2,5,8) 119.4523 estimate D2E/DX2 ! ! A26 A(2,5,10) 82.6634 estimate D2E/DX2 ! ! A27 A(2,5,15) 124.1818 estimate D2E/DX2 ! ! A28 A(2,5,16) 89.2116 estimate D2E/DX2 ! ! A29 A(7,5,8) 114.8093 estimate D2E/DX2 ! ! A30 A(7,5,10) 129.0807 estimate D2E/DX2 ! ! A31 A(7,5,15) 86.986 estimate D2E/DX2 ! ! A32 A(7,5,16) 85.3597 estimate D2E/DX2 ! ! A33 A(8,5,10) 82.8164 estimate D2E/DX2 ! ! A34 A(8,5,15) 81.4977 estimate D2E/DX2 ! ! A35 A(8,5,16) 119.9333 estimate D2E/DX2 ! ! A36 A(10,5,15) 46.8061 estimate D2E/DX2 ! ! A37 A(10,5,16) 47.2916 estimate D2E/DX2 ! ! A38 A(15,5,16) 41.6683 estimate D2E/DX2 ! ! A39 A(2,9,3) 46.5191 estimate D2E/DX2 ! ! A40 A(2,9,4) 47.0691 estimate D2E/DX2 ! ! A41 A(2,9,10) 82.5466 estimate D2E/DX2 ! ! A42 A(2,9,11) 128.1649 estimate D2E/DX2 ! ! A43 A(2,9,12) 81.4914 estimate D2E/DX2 ! ! A44 A(3,9,4) 41.5935 estimate D2E/DX2 ! ! A45 A(3,9,10) 123.7595 estimate D2E/DX2 ! ! A46 A(3,9,11) 86.3075 estimate D2E/DX2 ! ! A47 A(3,9,12) 80.1052 estimate D2E/DX2 ! ! A48 A(4,9,10) 88.8506 estimate D2E/DX2 ! ! A49 A(4,9,11) 84.8283 estimate D2E/DX2 ! ! A50 A(4,9,12) 118.3735 estimate D2E/DX2 ! ! A51 A(10,9,11) 120.1718 estimate D2E/DX2 ! ! A52 A(10,9,12) 119.9396 estimate D2E/DX2 ! ! A53 A(11,9,12) 115.058 estimate D2E/DX2 ! ! A54 A(1,10,5) 51.5223 estimate D2E/DX2 ! ! A55 A(1,10,13) 97.0385 estimate D2E/DX2 ! ! A56 A(1,10,14) 109.0143 estimate D2E/DX2 ! ! A57 A(5,10,9) 97.6922 estimate D2E/DX2 ! ! A58 A(5,10,14) 108.923 estimate D2E/DX2 ! ! A59 A(9,10,13) 121.8739 estimate D2E/DX2 ! ! A60 A(9,10,14) 118.2343 estimate D2E/DX2 ! ! A61 A(13,10,14) 118.0182 estimate D2E/DX2 ! ! A62 A(2,13,7) 46.8261 estimate D2E/DX2 ! ! A63 A(2,13,8) 47.2826 estimate D2E/DX2 ! ! A64 A(2,13,10) 82.7131 estimate D2E/DX2 ! ! A65 A(2,13,15) 129.1626 estimate D2E/DX2 ! ! A66 A(2,13,16) 82.6649 estimate D2E/DX2 ! ! A67 A(7,13,8) 41.6604 estimate D2E/DX2 ! ! A68 A(7,13,10) 124.2625 estimate D2E/DX2 ! ! A69 A(7,13,15) 87.035 estimate D2E/DX2 ! ! A70 A(7,13,16) 81.3283 estimate D2E/DX2 ! ! A71 A(8,13,10) 89.2901 estimate D2E/DX2 ! ! A72 A(8,13,15) 85.4485 estimate D2E/DX2 ! ! A73 A(8,13,16) 119.7412 estimate D2E/DX2 ! ! A74 A(10,13,15) 119.7513 estimate D2E/DX2 ! ! A75 A(10,13,16) 119.474 estimate D2E/DX2 ! ! A76 A(15,13,16) 114.7983 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -177.9618 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -13.9807 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -130.1219 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 27.7659 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -168.2529 estimate D2E/DX2 ! ! D6 D(4,1,2,13) 75.6058 estimate D2E/DX2 ! ! D7 D(10,1,2,5) -47.9981 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 115.983 estimate D2E/DX2 ! ! D9 D(10,1,2,13) -0.1582 estimate D2E/DX2 ! ! D10 D(11,1,2,5) -70.765 estimate D2E/DX2 ! ! D11 D(11,1,2,6) 93.2162 estimate D2E/DX2 ! ! D12 D(11,1,2,13) -22.925 estimate D2E/DX2 ! ! D13 D(12,1,2,5) -94.8104 estimate D2E/DX2 ! ! D14 D(12,1,2,6) 69.1708 estimate D2E/DX2 ! ! D15 D(12,1,2,13) -46.9705 estimate D2E/DX2 ! ! D16 D(2,1,10,5) 23.7619 estimate D2E/DX2 ! ! D17 D(2,1,10,13) 0.3159 estimate D2E/DX2 ! ! D18 D(2,1,10,14) 123.2164 estimate D2E/DX2 ! ! D19 D(3,1,10,5) 146.4993 estimate D2E/DX2 ! ! D20 D(3,1,10,13) 123.0532 estimate D2E/DX2 ! ! D21 D(3,1,10,14) -114.0462 estimate D2E/DX2 ! ! D22 D(4,1,10,5) -98.1414 estimate D2E/DX2 ! ! D23 D(4,1,10,13) -121.5874 estimate D2E/DX2 ! ! D24 D(4,1,10,14) 1.3132 estimate D2E/DX2 ! ! D25 D(11,1,10,5) 177.4019 estimate D2E/DX2 ! ! D26 D(11,1,10,13) 153.9559 estimate D2E/DX2 ! ! D27 D(11,1,10,14) -83.1435 estimate D2E/DX2 ! ! D28 D(12,1,10,5) 119.1014 estimate D2E/DX2 ! ! D29 D(12,1,10,13) 95.6554 estimate D2E/DX2 ! ! D30 D(12,1,10,14) -141.444 estimate D2E/DX2 ! ! D31 D(1,2,5,7) 179.3522 estimate D2E/DX2 ! ! D32 D(1,2,5,8) -29.2733 estimate D2E/DX2 ! ! D33 D(1,2,5,10) 48.1647 estimate D2E/DX2 ! ! D34 D(1,2,5,15) 70.9942 estimate D2E/DX2 ! ! D35 D(1,2,5,16) 95.1521 estimate D2E/DX2 ! ! D36 D(6,2,5,7) 15.3431 estimate D2E/DX2 ! ! D37 D(6,2,5,8) 166.7176 estimate D2E/DX2 ! ! D38 D(6,2,5,10) -115.8444 estimate D2E/DX2 ! ! D39 D(6,2,5,15) -93.015 estimate D2E/DX2 ! ! D40 D(6,2,5,16) -68.857 estimate D2E/DX2 ! ! D41 D(9,2,5,7) 131.0731 estimate D2E/DX2 ! ! D42 D(9,2,5,8) -77.5524 estimate D2E/DX2 ! ! D43 D(9,2,5,10) -0.1144 estimate D2E/DX2 ! ! D44 D(9,2,5,15) 22.715 estimate D2E/DX2 ! ! D45 D(9,2,5,16) 46.873 estimate D2E/DX2 ! ! D46 D(5,2,9,3) 153.9258 estimate D2E/DX2 ! ! D47 D(5,2,9,4) 95.6286 estimate D2E/DX2 ! ! D48 D(5,2,9,10) 0.2308 estimate D2E/DX2 ! ! D49 D(5,2,9,11) 123.0418 estimate D2E/DX2 ! ! D50 D(5,2,9,12) -121.6743 estimate D2E/DX2 ! ! D51 D(6,2,9,3) -83.2242 estimate D2E/DX2 ! ! D52 D(6,2,9,4) -141.5214 estimate D2E/DX2 ! ! D53 D(6,2,9,10) 123.0808 estimate D2E/DX2 ! ! D54 D(6,2,9,11) -114.1082 estimate D2E/DX2 ! ! D55 D(6,2,9,12) 1.1757 estimate D2E/DX2 ! ! D56 D(13,2,9,3) 177.4084 estimate D2E/DX2 ! ! D57 D(13,2,9,4) 119.1112 estimate D2E/DX2 ! ! D58 D(13,2,9,10) 23.7134 estimate D2E/DX2 ! ! D59 D(13,2,9,11) 146.5245 estimate D2E/DX2 ! ! D60 D(13,2,9,12) -98.1916 estimate D2E/DX2 ! ! D61 D(1,2,13,7) -153.6089 estimate D2E/DX2 ! ! D62 D(1,2,13,8) -95.4833 estimate D2E/DX2 ! ! D63 D(1,2,13,10) 0.3173 estimate D2E/DX2 ! ! D64 D(1,2,13,15) -122.4393 estimate D2E/DX2 ! ! D65 D(1,2,13,16) 121.421 estimate D2E/DX2 ! ! D66 D(6,2,13,7) 83.0469 estimate D2E/DX2 ! ! D67 D(6,2,13,8) 141.1725 estimate D2E/DX2 ! ! D68 D(6,2,13,10) -123.0269 estimate D2E/DX2 ! ! D69 D(6,2,13,15) 114.2165 estimate D2E/DX2 ! ! D70 D(6,2,13,16) -1.9232 estimate D2E/DX2 ! ! D71 D(9,2,13,7) -177.4375 estimate D2E/DX2 ! ! D72 D(9,2,13,8) -119.3119 estimate D2E/DX2 ! ! D73 D(9,2,13,10) -23.5112 estimate D2E/DX2 ! ! D74 D(9,2,13,15) -146.2678 estimate D2E/DX2 ! ! D75 D(9,2,13,16) 97.5925 estimate D2E/DX2 ! ! D76 D(2,5,10,1) -23.5596 estimate D2E/DX2 ! ! D77 D(2,5,10,9) 0.2316 estimate D2E/DX2 ! ! D78 D(2,5,10,14) -123.2007 estimate D2E/DX2 ! ! D79 D(7,5,10,1) -146.2406 estimate D2E/DX2 ! ! D80 D(7,5,10,9) -122.4494 estimate D2E/DX2 ! ! D81 D(7,5,10,14) 114.1183 estimate D2E/DX2 ! ! D82 D(8,5,10,1) 97.4985 estimate D2E/DX2 ! ! D83 D(8,5,10,9) 121.2897 estimate D2E/DX2 ! ! D84 D(8,5,10,14) -2.1426 estimate D2E/DX2 ! ! D85 D(15,5,10,1) -177.4391 estimate D2E/DX2 ! ! D86 D(15,5,10,9) -153.6479 estimate D2E/DX2 ! ! D87 D(15,5,10,14) 82.9198 estimate D2E/DX2 ! ! D88 D(16,5,10,1) -119.2966 estimate D2E/DX2 ! ! D89 D(16,5,10,9) -95.5054 estimate D2E/DX2 ! ! D90 D(16,5,10,14) 141.0623 estimate D2E/DX2 ! ! D91 D(2,9,10,5) -0.1155 estimate D2E/DX2 ! ! D92 D(2,9,10,13) -47.8624 estimate D2E/DX2 ! ! D93 D(2,9,10,14) 116.2414 estimate D2E/DX2 ! ! D94 D(3,9,10,5) -22.8691 estimate D2E/DX2 ! ! D95 D(3,9,10,13) -70.616 estimate D2E/DX2 ! ! D96 D(3,9,10,14) 93.4877 estimate D2E/DX2 ! ! D97 D(4,9,10,5) -46.9245 estimate D2E/DX2 ! ! D98 D(4,9,10,13) -94.6713 estimate D2E/DX2 ! ! D99 D(4,9,10,14) 69.4324 estimate D2E/DX2 ! ! D100 D(11,9,10,5) -130.2659 estimate D2E/DX2 ! ! D101 D(11,9,10,13) -178.0127 estimate D2E/DX2 ! ! D102 D(11,9,10,14) -13.909 estimate D2E/DX2 ! ! D103 D(12,9,10,5) 75.5521 estimate D2E/DX2 ! ! D104 D(12,9,10,13) 27.8053 estimate D2E/DX2 ! ! D105 D(12,9,10,14) -168.091 estimate D2E/DX2 ! ! D106 D(1,10,13,2) -0.1567 estimate D2E/DX2 ! ! D107 D(1,10,13,7) 22.6636 estimate D2E/DX2 ! ! D108 D(1,10,13,8) 46.8138 estimate D2E/DX2 ! ! D109 D(1,10,13,15) 131.1614 estimate D2E/DX2 ! ! D110 D(1,10,13,16) -77.4408 estimate D2E/DX2 ! ! D111 D(9,10,13,2) 48.0316 estimate D2E/DX2 ! ! D112 D(9,10,13,7) 70.8519 estimate D2E/DX2 ! ! D113 D(9,10,13,8) 95.0021 estimate D2E/DX2 ! ! D114 D(9,10,13,15) 179.3497 estimate D2E/DX2 ! ! D115 D(9,10,13,16) -29.2525 estimate D2E/DX2 ! ! D116 D(14,10,13,2) -116.1049 estimate D2E/DX2 ! ! D117 D(14,10,13,7) -93.2846 estimate D2E/DX2 ! ! D118 D(14,10,13,8) -69.1345 estimate D2E/DX2 ! ! D119 D(14,10,13,15) 15.2131 estimate D2E/DX2 ! ! D120 D(14,10,13,16) 166.6109 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069732 1.207001 0.254761 2 6 0 1.437885 0.003615 -0.302997 3 1 0 1.351802 2.129809 -0.217314 4 1 0 0.883704 1.274054 1.309050 5 6 0 1.057683 -1.208696 0.253701 6 1 0 1.802431 0.002745 -1.315346 7 1 0 1.355593 -2.127944 -0.216128 8 1 0 0.896703 -1.275735 1.312665 9 6 0 -1.070548 1.205960 -0.254343 10 6 0 -1.438728 0.002109 0.302538 11 1 0 -1.355506 2.128410 0.216749 12 1 0 -0.882758 1.273144 -1.308328 13 6 0 -1.055816 -1.209770 -0.253392 14 1 0 -1.807630 0.000444 1.313283 15 1 0 -1.353749 -2.129402 0.215651 16 1 0 -0.891832 -1.276839 -1.311892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376506 0.000000 3 H 1.074241 2.129660 0.000000 4 H 1.072673 2.125989 1.811414 0.000000 5 C 2.415727 1.387142 3.384372 2.703346 0.000000 6 H 2.110051 1.075986 2.435804 3.057407 2.117581 7 H 3.380135 2.134915 4.257755 3.757983 1.074480 8 H 2.704270 2.130722 3.761074 2.549825 1.073226 9 C 2.199997 2.782128 2.592807 2.503584 3.258533 10 C 2.783239 2.939656 3.547451 2.832773 2.774978 11 H 2.594652 3.547946 2.741884 2.633839 4.118388 12 H 2.501967 2.829802 2.630104 3.157698 3.516358 13 C 3.258367 2.773681 4.117124 3.517434 2.173482 14 H 3.294763 3.625705 4.105963 2.977479 3.285537 15 H 4.123879 3.551335 5.064419 4.217254 2.581502 16 H 3.531515 2.843416 4.223416 4.065577 2.501266 6 7 8 9 10 6 H 0.000000 7 H 2.438807 0.000000 8 H 3.059624 1.809433 0.000000 9 C 3.290511 4.123413 3.533327 0.000000 10 C 3.622521 3.551671 2.847364 1.376565 0.000000 11 H 4.103454 5.064977 4.226308 1.074264 2.129658 12 H 2.970556 4.215509 4.066063 1.072690 2.125917 13 C 3.281389 2.580567 2.503840 2.415775 1.387202 14 H 4.465673 4.107933 2.990326 2.110453 1.075963 15 H 4.105055 2.743532 2.645132 3.380198 2.134973 16 H 2.982683 2.641211 3.176029 2.704559 2.131006 11 12 13 14 15 11 H 0.000000 12 H 1.811306 0.000000 13 C 3.384419 2.703276 0.000000 14 H 2.436194 3.057450 2.117620 0.000000 15 H 4.257813 3.757880 1.074471 2.438657 0.000000 16 H 3.761311 2.550002 1.073225 3.059687 1.809314 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069732 -1.207000 -0.254761 2 6 0 1.437885 -0.003614 0.302997 3 1 0 1.351803 -2.129808 0.217314 4 1 0 0.883704 -1.274054 -1.309050 5 6 0 1.057682 1.208697 -0.253701 6 1 0 1.802431 -0.002744 1.315346 7 1 0 1.355592 2.127945 0.216128 8 1 0 0.896702 1.275735 -1.312665 9 6 0 -1.070548 -1.205961 0.254343 10 6 0 -1.438728 -0.002110 -0.302538 11 1 0 -1.355505 -2.128411 -0.216749 12 1 0 -0.882758 -1.273144 1.308328 13 6 0 -1.055817 1.209769 0.253392 14 1 0 -1.807630 -0.000445 -1.313283 15 1 0 -1.353750 2.129401 -0.215651 16 1 0 -0.891833 1.276839 1.311892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5641084 3.6896628 2.3403011 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 228.0126943855 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) = -231.615831188 A.U. after 12 cycles Convg = 0.2881D-08 -V/T = 2.0021 ********************************************************************** 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 -- -11.17122 -11.17051 -11.16912 -11.16846 -11.15270 Alpha occ. eigenvalues -- -11.15268 -1.09024 -1.03898 -0.94101 -0.87891 Alpha occ. eigenvalues -- -0.75849 -0.74719 -0.65323 -0.63652 -0.60353 Alpha occ. eigenvalues -- -0.57839 -0.52956 -0.51198 -0.50436 -0.49671 Alpha occ. eigenvalues -- -0.47987 -0.30310 -0.30133 Alpha virt. eigenvalues -- 0.16137 0.16732 0.28170 0.28807 0.31289 Alpha virt. eigenvalues -- 0.32108 0.32738 0.32990 0.37708 0.38164 Alpha virt. eigenvalues -- 0.38727 0.38763 0.41748 0.53884 0.53995 Alpha virt. eigenvalues -- 0.58177 0.58554 0.87603 0.88035 0.88686 Alpha virt. eigenvalues -- 0.93234 0.98150 0.99530 1.06345 1.07177 Alpha virt. eigenvalues -- 1.07192 1.08418 1.11859 1.13182 1.18494 Alpha virt. eigenvalues -- 1.24462 1.29946 1.30293 1.31650 1.33839 Alpha virt. eigenvalues -- 1.34723 1.38133 1.40406 1.41160 1.43318 Alpha virt. eigenvalues -- 1.46188 1.50881 1.60846 1.64999 1.65452 Alpha virt. eigenvalues -- 1.75929 1.86947 1.97432 2.23878 2.26394 Alpha virt. eigenvalues -- 2.67019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308596 0.449900 0.389993 0.397787 -0.106455 -0.041258 2 C 0.449900 5.274982 -0.046290 -0.051667 0.432255 0.406011 3 H 0.389993 -0.046290 0.470218 -0.023560 0.003065 -0.002155 4 H 0.397787 -0.051667 -0.023560 0.468731 0.000518 0.002209 5 C -0.106455 0.432255 0.003065 0.000518 5.307787 -0.040742 6 H -0.041258 0.406011 -0.002155 0.002209 -0.040742 0.464554 7 H 0.003109 -0.045778 -0.000058 -0.000017 0.389167 -0.002154 8 H 0.000640 -0.051468 -0.000018 0.001815 0.396402 0.002193 9 C 0.083893 -0.036708 -0.006220 -0.011986 -0.016960 0.000100 10 C -0.036560 -0.039244 0.000525 -0.004022 -0.038269 0.000026 11 H -0.006161 0.000527 -0.000070 -0.000275 0.000123 -0.000008 12 H -0.012091 -0.004079 -0.000279 0.000547 0.000331 0.000282 13 C -0.016969 -0.038450 0.000123 0.000331 0.108950 0.000176 14 H 0.000099 0.000023 -0.000008 0.000275 0.000173 0.000003 15 H 0.000132 0.000564 0.000000 -0.000006 -0.007439 -0.000008 16 H 0.000336 -0.003808 -0.000006 0.000002 -0.012894 0.000271 7 8 9 10 11 12 1 C 0.003109 0.000640 0.083893 -0.036560 -0.006161 -0.012091 2 C -0.045778 -0.051468 -0.036708 -0.039244 0.000527 -0.004079 3 H -0.000058 -0.000018 -0.006220 0.000525 -0.000070 -0.000279 4 H -0.000017 0.001815 -0.011986 -0.004022 -0.000275 0.000547 5 C 0.389167 0.396402 -0.016960 -0.038269 0.000123 0.000331 6 H -0.002154 0.002193 0.000100 0.000026 -0.000008 0.000282 7 H 0.471915 -0.023700 0.000132 0.000561 0.000000 -0.000006 8 H -0.023700 0.471061 0.000335 -0.003745 -0.000005 0.000002 9 C 0.000132 0.000335 5.308578 0.449839 0.389990 0.397845 10 C 0.000561 -0.003745 0.449839 5.274722 -0.046274 -0.051710 11 H 0.000000 -0.000005 0.389990 -0.046274 0.470270 -0.023586 12 H -0.000006 0.000002 0.397845 -0.051710 -0.023586 0.468893 13 C -0.007493 -0.012754 -0.106406 0.432268 0.003064 0.000525 14 H -0.000008 0.000264 -0.041171 0.406010 -0.002155 0.002206 15 H -0.000041 -0.000249 0.003106 -0.045759 -0.000058 -0.000017 16 H -0.000252 0.000556 0.000656 -0.051448 -0.000018 0.001812 13 14 15 16 1 C -0.016969 0.000099 0.000132 0.000336 2 C -0.038450 0.000023 0.000564 -0.003808 3 H 0.000123 -0.000008 0.000000 -0.000006 4 H 0.000331 0.000275 -0.000006 0.000002 5 C 0.108950 0.000173 -0.007439 -0.012894 6 H 0.000176 0.000003 -0.000008 0.000271 7 H -0.007493 -0.000008 -0.000041 -0.000252 8 H -0.012754 0.000264 -0.000249 0.000556 9 C -0.106406 -0.041171 0.003106 0.000656 10 C 0.432268 0.406010 -0.045759 -0.051448 11 H 0.003064 -0.002155 -0.000058 -0.000018 12 H 0.000525 0.002206 -0.000017 0.001812 13 C 5.307753 -0.040719 0.389173 0.396442 14 H -0.040719 0.464357 -0.002152 0.002189 15 H 0.389173 -0.002152 0.471900 -0.023717 16 H 0.396442 0.002189 -0.023717 0.471160 Mulliken atomic charges: 1 1 C -0.414990 2 C -0.246768 3 H 0.214740 4 H 0.219319 5 C -0.416012 6 H 0.210501 7 H 0.214624 8 H 0.218673 9 C -0.415023 10 C -0.246921 11 H 0.214638 12 H 0.219327 13 C -0.416014 14 H 0.210613 15 H 0.214571 16 H 0.218721 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019069 2 C -0.036267 5 C 0.017286 9 C 0.018942 10 C -0.036308 13 C 0.017278 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.7543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0059 Z= 0.0002 Tot= 0.0059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9968 YY= -35.6274 ZZ= -36.6317 XY= 0.0064 XZ= 1.9224 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2449 YY= 3.1246 ZZ= 2.1203 XY= 0.0064 XZ= 1.9224 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0424 YYY= -0.2526 ZZZ= 0.0013 XYY= -0.0015 XXY= 0.2404 XXZ= -0.0332 XZZ= 0.0123 YZZ= -0.0205 YYZ= 0.0044 XYZ= -0.0544 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.9795 YYYY= -307.8103 ZZZZ= -87.0401 XXXY= 0.0469 XXXZ= 13.5982 YYYX= 0.0178 YYYZ= -0.0079 ZZZX= 2.6170 ZZZY= -0.0028 XXYY= -116.0336 XXZZ= -78.3502 YYZZ= -68.7692 XXYZ= -0.0072 YYXZ= 4.1312 ZZXY= 0.0027 N-N= 2.280126943855D+02 E-N=-9.943040332608D+02 KE= 2.311231346357D+02 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 -0.006667020 -0.000018854 -0.001602419 2 6 0.000014642 0.000029176 0.000014905 3 1 0.000025152 0.000013254 0.000023992 4 1 0.000016085 0.000021169 0.000025574 5 6 -0.014117123 0.000049758 -0.003382259 6 1 0.000022385 -0.000023026 0.000008239 7 1 -0.000026287 -0.000018450 0.000022226 8 1 -0.000027681 -0.000034499 0.000021100 9 6 0.006557337 -0.000051342 0.001558334 10 6 -0.000023111 -0.000041123 -0.000074161 11 1 0.000044035 0.000012982 0.000004797 12 1 -0.000030794 0.000026498 -0.000007998 13 6 0.014174447 0.000048976 0.003385215 14 1 0.000092308 0.000015323 0.000033173 15 1 0.000024396 -0.000023623 -0.000006724 16 1 -0.000078772 -0.000006220 -0.000023995 ------------------------------------------------------------------- Cartesian Forces: Max 0.014174447 RMS 0.003277441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003188560 RMS 0.000503336 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007291 RMS(Int)= 0.00029578 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069445 1.207039 0.254732 2 6 0 1.437804 0.003588 -0.303030 3 1 0 1.351698 2.129935 -0.217380 4 1 0 0.883554 1.274096 1.309112 5 6 0 1.057678 -1.208748 0.253700 6 1 0 1.802363 0.002724 -1.315375 7 1 0 1.355610 -2.127995 -0.216118 8 1 0 0.896697 -1.275791 1.312673 9 6 0 -1.070261 1.205999 -0.254314 10 6 0 -1.438647 0.002082 0.302571 11 1 0 -1.355403 2.128536 0.216815 12 1 0 -0.882608 1.273186 -1.308390 13 6 0 -1.055811 -1.209822 -0.253391 14 1 0 -1.807562 0.000423 1.313312 15 1 0 -1.353766 -2.129453 0.215641 16 1 0 -0.891826 -1.276895 -1.311900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376620 0.000000 3 H 1.074380 2.129813 0.000000 4 H 1.072739 2.126120 1.811573 0.000000 5 C 2.415816 1.387156 3.384548 2.703465 0.000000 6 H 2.110160 1.075986 2.435922 3.057535 2.117596 7 H 3.380243 2.134936 4.257932 3.758109 1.074480 8 H 2.704353 2.130752 3.761257 2.549923 1.073235 9 C 2.199425 2.781826 2.592472 2.503264 3.258405 10 C 2.782937 2.939511 3.547413 2.832625 2.774912 11 H 2.594317 3.547908 2.741701 2.633650 4.118469 12 H 2.501647 2.829654 2.629914 3.157633 3.516366 13 C 3.258239 2.773615 4.117205 3.517442 2.173472 14 H 3.294493 3.625599 4.105942 2.977308 3.285494 15 H 4.123792 3.551302 5.064526 4.217277 2.581513 16 H 3.531408 2.843348 4.223490 4.065615 2.501262 6 7 8 9 10 6 H 0.000000 7 H 2.438835 0.000000 8 H 3.059651 1.809435 0.000000 9 C 3.290241 4.123326 3.533221 0.000000 10 C 3.622416 3.551638 2.847296 1.376679 0.000000 11 H 4.103433 5.065084 4.226381 1.074404 2.129811 12 H 2.970385 4.215531 4.066101 1.072755 2.126048 13 C 3.281346 2.580578 2.503836 2.415864 1.387216 14 H 4.465596 4.107916 2.990273 2.110562 1.075963 15 H 4.105038 2.743562 2.645146 3.380306 2.134994 16 H 2.982631 2.641226 3.176035 2.704642 2.131035 11 12 13 14 15 11 H 0.000000 12 H 1.811466 0.000000 13 C 3.384595 2.703396 0.000000 14 H 2.436313 3.057578 2.117635 0.000000 15 H 4.257990 3.758006 1.074472 2.438685 0.000000 16 H 3.761493 2.550100 1.073234 3.059714 1.809316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069445 -1.207048 -0.254732 2 6 0 1.437804 -0.003597 0.303030 3 1 0 1.351698 -2.129944 0.217380 4 1 0 0.883554 -1.274105 -1.309112 5 6 0 1.057678 1.208739 -0.253700 6 1 0 1.802363 -0.002734 1.315375 7 1 0 1.355610 2.127986 0.216118 8 1 0 0.896697 1.275782 -1.312673 9 6 0 -1.070261 -1.206007 0.254314 10 6 0 -1.438647 -0.002090 -0.302571 11 1 0 -1.355403 -2.128545 -0.216815 12 1 0 -0.882609 -1.273194 1.308390 13 6 0 -1.055811 1.209813 0.253391 14 1 0 -1.807562 -0.000432 -1.313312 15 1 0 -1.353765 2.129444 -0.215641 16 1 0 -0.891825 1.276886 1.311900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637785 3.6902397 2.3404629 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 228.0133162650 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) = -231.615838781 A.U. after 8 cycles Convg = 0.4343D-08 -V/T = 2.0021 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 -0.006683325 0.000031933 -0.001629185 2 6 0.000002461 -0.000009886 0.000063868 3 1 -0.000002316 -0.000072393 0.000072871 4 1 0.000035856 0.000019437 -0.000020771 5 6 -0.014035883 0.000118814 -0.003391443 6 1 0.000020592 -0.000019681 0.000009971 7 1 -0.000029909 -0.000017406 0.000017748 8 1 -0.000035057 -0.000032246 0.000011099 9 6 0.006573152 -0.000000600 0.001585755 10 6 -0.000010602 -0.000079912 -0.000123196 11 1 0.000071943 -0.000072863 -0.000044128 12 1 -0.000050693 0.000024761 0.000037927 13 6 0.014093111 0.000117854 0.003394276 14 1 0.000094086 0.000018745 0.000031419 15 1 0.000027979 -0.000022574 -0.000002252 16 1 -0.000071396 -0.000003983 -0.000013959 ------------------------------------------------------------------- Cartesian Forces: Max 0.014093111 RMS 0.003265326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003166863 RMS 0.000500047 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007306 RMS(Int)= 0.00029554 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069727 1.207052 0.254759 2 6 0 1.437806 0.003643 -0.303030 3 1 0 1.351819 2.129860 -0.217305 4 1 0 0.883698 1.274110 1.309058 5 6 0 1.057395 -1.208735 0.253670 6 1 0 1.802364 0.002766 -1.315375 7 1 0 1.355491 -2.128071 -0.216195 8 1 0 0.896554 -1.275776 1.312729 9 6 0 -1.070543 1.206011 -0.254341 10 6 0 -1.438649 0.002137 0.302571 11 1 0 -1.355523 2.128461 0.216740 12 1 0 -0.882752 1.273200 -1.308336 13 6 0 -1.055528 -1.209809 -0.253361 14 1 0 -1.807563 0.000465 1.313312 15 1 0 -1.353647 -2.129529 0.215718 16 1 0 -0.891683 -1.276879 -1.311956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376520 0.000000 3 H 1.074241 2.129681 0.000000 4 H 1.072683 2.126017 1.811416 0.000000 5 C 2.415819 1.387259 3.384482 2.703429 0.000000 6 H 2.110067 1.075986 2.435832 3.057435 2.117691 7 H 3.380312 2.135069 4.257932 3.758167 1.074623 8 H 2.704390 2.130855 3.761199 2.549920 1.073299 9 C 2.199987 2.782063 2.592818 2.503580 3.258404 10 C 2.783174 2.939514 3.547420 2.832706 2.774677 11 H 2.594663 3.547914 2.741915 2.633854 4.118302 12 H 2.501963 2.829735 2.630119 3.157704 3.516252 13 C 3.258237 2.773381 4.117038 3.517328 2.172906 14 H 3.294720 3.625602 4.105947 2.977427 3.285268 15 H 4.123960 3.551300 5.064528 4.217329 2.581167 16 H 3.531521 2.843270 4.223438 4.065616 2.500946 6 7 8 9 10 6 H 0.000000 7 H 2.438926 0.000000 8 H 3.059754 1.809597 0.000000 9 C 3.290469 4.123494 3.533334 0.000000 10 C 3.622418 3.551636 2.847218 1.376578 0.000000 11 H 4.103438 5.065086 4.226330 1.074264 2.129678 12 H 2.970505 4.215584 4.066102 1.072699 2.125945 13 C 3.281121 2.580232 2.503520 2.415867 1.387319 14 H 4.465598 4.107915 2.990157 2.110468 1.075963 15 H 4.105037 2.743352 2.644945 3.380375 2.135127 16 H 2.982514 2.641025 3.175967 2.704679 2.131139 11 12 13 14 15 11 H 0.000000 12 H 1.811308 0.000000 13 C 3.384529 2.703359 0.000000 14 H 2.436222 3.057477 2.117731 0.000000 15 H 4.257990 3.758064 1.074614 2.438776 0.000000 16 H 3.761436 2.550097 1.073297 3.059817 1.809478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069726 -1.207044 -0.254760 2 6 0 1.437805 -0.003635 0.303030 3 1 0 1.351818 -2.129852 0.217305 4 1 0 0.883697 -1.274101 -1.309058 5 6 0 1.057395 1.208743 -0.253670 6 1 0 1.802364 -0.002758 1.315375 7 1 0 1.355492 2.128079 0.216195 8 1 0 0.896554 1.275784 -1.312730 9 6 0 -1.070544 -1.206002 0.254341 10 6 0 -1.438649 -0.002127 -0.302571 11 1 0 -1.355524 -2.128451 -0.216740 12 1 0 -0.882753 -1.273190 1.308336 13 6 0 -1.055527 1.209818 0.253361 14 1 0 -1.807563 -0.000455 -1.313312 15 1 0 -1.353646 2.129539 -0.215718 16 1 0 -0.891682 1.276889 1.311956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637787 3.6902338 2.3404605 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 228.0132685636 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) = -231.615847109 A.U. after 8 cycles Convg = 0.6117D-08 -V/T = 2.0021 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 -0.006584843 -0.000089596 -0.001612465 2 6 0.000002701 0.000075412 0.000061442 3 1 0.000021820 0.000012344 0.000019649 4 1 0.000008607 0.000019017 0.000015357 5 6 -0.014138320 -0.000008522 -0.003403860 6 1 0.000020820 -0.000026262 0.000009968 7 1 -0.000054659 0.000068754 0.000072212 8 1 -0.000008183 -0.000032609 -0.000030070 9 6 0.006475206 -0.000122110 0.001568263 10 6 -0.000010884 0.000004826 -0.000120803 11 1 0.000047321 0.000012075 0.000009135 12 1 -0.000023299 0.000024377 0.000002248 13 6 0.014195409 -0.000009057 0.003407690 14 1 0.000093866 0.000012006 0.000031416 15 1 0.000052895 0.000063727 -0.000056719 16 1 -0.000098456 -0.000004382 0.000026538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014195409 RMS 0.003275692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003179499 RMS 0.000500960 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 -- first step. ITU= 0 Eigenvalues --- -0.02435 0.00515 0.01473 0.02490 0.02539 Eigenvalues --- 0.03155 0.03400 0.03464 0.03594 0.04203 Eigenvalues --- 0.04349 0.04714 0.04878 0.05610 0.05839 Eigenvalues --- 0.05931 0.05966 0.06276 0.06383 0.06773 Eigenvalues --- 0.06835 0.07297 0.07823 0.07903 0.08140 Eigenvalues --- 0.08618 0.08910 0.12652 0.26871 0.27148 Eigenvalues --- 0.28335 0.28544 0.28838 0.28923 0.29254 Eigenvalues --- 0.29917 0.33455 0.34738 0.35235 0.36479 Eigenvalues --- 0.36485 0.36642 Eigenvectors required to have negative eigenvalues: R17 R4 R18 R20 R6 1 -0.32585 0.31101 -0.23678 -0.23659 0.22803 R12 R21 R19 R13 R7 1 0.22775 -0.17236 -0.17188 0.16201 0.16163 RFO step: Lambda0=2.801826259D-04 Lambda=-4.65226021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.00913848 RMS(Int)= 0.00012599 Iteration 2 RMS(Cart)= 0.00008880 RMS(Int)= 0.00008626 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60122 0.00037 0.00000 0.00627 0.00613 2.60734 R2 2.03002 0.00036 0.00000 0.00053 0.00047 2.03049 R3 2.02706 0.00023 0.00000 0.00050 0.00043 2.02749 R4 4.15739 -0.00152 0.00000 -0.12051 -0.12053 4.03686 R5 5.25956 -0.00115 0.00000 -0.07962 -0.07954 5.18002 R6 4.90318 -0.00081 0.00000 -0.08501 -0.08498 4.81820 R7 4.72803 -0.00083 0.00000 -0.07380 -0.07379 4.65424 R8 2.62132 0.00068 0.00000 -0.00155 -0.00166 2.61966 R9 2.03332 0.00000 0.00000 -0.00112 -0.00112 2.03220 R10 5.25746 -0.00113 0.00000 -0.07950 -0.07942 5.17804 R11 5.24150 -0.00182 0.00000 -0.06511 -0.06501 5.17649 R12 4.89969 -0.00078 0.00000 -0.08471 -0.08468 4.81502 R13 4.73109 -0.00084 0.00000 -0.07397 -0.07396 4.65713 R14 2.03047 0.00079 0.00000 0.00060 0.00057 2.03105 R15 2.02810 0.00044 0.00000 0.00057 0.00052 2.02862 R16 5.24395 -0.00185 0.00000 -0.06531 -0.06522 5.17873 R17 4.10729 -0.00319 0.00000 -0.08463 -0.08462 4.02266 R18 4.87833 -0.00182 0.00000 -0.05778 -0.05780 4.82054 R19 4.72671 -0.00174 0.00000 -0.05516 -0.05514 4.67157 R20 4.87656 -0.00182 0.00000 -0.05778 -0.05779 4.81877 R21 4.73157 -0.00177 0.00000 -0.05554 -0.05552 4.67605 R22 2.60133 0.00036 0.00000 0.00627 0.00613 2.60746 R23 2.03006 0.00037 0.00000 0.00053 0.00046 2.03053 R24 2.02709 0.00022 0.00000 0.00050 0.00042 2.02751 R25 2.62143 0.00066 0.00000 -0.00156 -0.00168 2.61975 R26 2.03328 0.00000 0.00000 -0.00114 -0.00114 2.03214 R27 2.03046 0.00080 0.00000 0.00060 0.00057 2.03103 R28 2.02810 0.00042 0.00000 0.00057 0.00052 2.02862 A1 2.09752 -0.00011 0.00000 -0.00954 -0.00985 2.08767 A2 2.09357 -0.00002 0.00000 -0.00517 -0.00548 2.08809 A3 1.43996 -0.00011 0.00000 0.00568 0.00566 1.44563 A4 2.15857 0.00012 0.00000 0.01758 0.01766 2.17623 A5 1.54948 -0.00007 0.00000 0.00635 0.00634 1.55582 A6 2.00839 -0.00007 0.00000 -0.00448 -0.00499 2.00340 A7 2.23455 0.00044 0.00000 0.02344 0.02357 2.25812 A8 1.50468 0.00017 0.00000 0.01103 0.01105 1.51573 A9 1.47832 0.00014 0.00000 0.00937 0.00935 1.48767 A10 1.42416 0.00014 0.00000 0.01343 0.01341 1.43757 A11 1.40007 0.00014 0.00000 0.01427 0.01424 1.41431 A12 2.06809 0.00037 0.00000 0.02641 0.02649 2.09458 A13 0.81146 0.00028 0.00000 0.01282 0.01291 0.82437 A14 0.82144 0.00029 0.00000 0.01361 0.01370 0.83514 A15 0.72580 0.00022 0.00000 0.01174 0.01179 0.73759 A16 2.12718 -0.00014 0.00000 -0.00695 -0.00707 2.12012 A17 2.06298 0.00004 0.00000 0.00104 0.00103 2.06402 A18 1.70595 0.00019 0.00000 -0.00749 -0.00748 1.69847 A19 2.05980 0.00004 0.00000 0.00185 0.00183 2.06163 A20 1.69467 -0.00017 0.00000 0.00027 0.00027 1.69494 A21 1.89893 0.00010 0.00000 0.00326 0.00328 1.90221 A22 1.89766 0.00009 0.00000 0.00364 0.00365 1.90131 A23 0.89967 0.00042 0.00000 0.01232 0.01240 0.91207 A24 2.09004 -0.00030 0.00000 -0.00655 -0.00665 2.08339 A25 2.08484 -0.00012 0.00000 -0.00325 -0.00336 2.08147 A26 1.44275 0.00009 0.00000 0.00154 0.00154 1.44429 A27 2.16738 0.00058 0.00000 0.00931 0.00937 2.17675 A28 1.55704 0.00011 0.00000 0.00146 0.00148 1.55852 A29 2.00380 -0.00012 0.00000 -0.00339 -0.00359 2.00021 A30 2.25288 0.00070 0.00000 0.01754 0.01759 2.27047 A31 1.51819 0.00024 0.00000 0.00870 0.00869 1.52689 A32 1.48981 0.00019 0.00000 0.00753 0.00750 1.49731 A33 1.44542 0.00031 0.00000 0.00734 0.00732 1.45274 A34 1.42240 0.00028 0.00000 0.00847 0.00846 1.43086 A35 2.09323 0.00075 0.00000 0.01697 0.01701 2.11024 A36 0.81692 0.00051 0.00000 0.00885 0.00890 0.82582 A37 0.82539 0.00049 0.00000 0.00980 0.00985 0.83525 A38 0.72725 0.00048 0.00000 0.00838 0.00842 0.73567 A39 0.81191 0.00028 0.00000 0.01281 0.01290 0.82481 A40 0.82151 0.00029 0.00000 0.01359 0.01369 0.83520 A41 1.44071 -0.00012 0.00000 0.00563 0.00562 1.44633 A42 2.23690 0.00042 0.00000 0.02329 0.02342 2.26031 A43 1.42229 0.00014 0.00000 0.01351 0.01349 1.43579 A44 0.72594 0.00022 0.00000 0.01173 0.01178 0.73772 A45 2.16001 0.00011 0.00000 0.01752 0.01760 2.17761 A46 1.50635 0.00015 0.00000 0.01089 0.01090 1.51725 A47 1.39810 0.00015 0.00000 0.01433 0.01430 1.41240 A48 1.55074 -0.00008 0.00000 0.00630 0.00628 1.55702 A49 1.48053 0.00012 0.00000 0.00924 0.00922 1.48975 A50 2.06601 0.00037 0.00000 0.02648 0.02655 2.09256 A51 2.09739 -0.00010 0.00000 -0.00956 -0.00986 2.08753 A52 2.09334 -0.00001 0.00000 -0.00513 -0.00543 2.08791 A53 2.00814 -0.00008 0.00000 -0.00451 -0.00502 2.00312 A54 0.89923 0.00043 0.00000 0.01233 0.01242 0.91165 A55 1.69364 -0.00016 0.00000 0.00036 0.00036 1.69400 A56 1.90266 0.00008 0.00000 0.00302 0.00303 1.90569 A57 1.70505 0.00020 0.00000 -0.00743 -0.00743 1.69762 A58 1.90106 0.00007 0.00000 0.00348 0.00349 1.90455 A59 2.12710 -0.00013 0.00000 -0.00693 -0.00705 2.12006 A60 2.06358 0.00002 0.00000 0.00097 0.00096 2.06454 A61 2.05981 0.00004 0.00000 0.00191 0.00189 2.06170 A62 0.81727 0.00051 0.00000 0.00884 0.00889 0.82616 A63 0.82524 0.00050 0.00000 0.00982 0.00987 0.83510 A64 1.44362 0.00008 0.00000 0.00147 0.00147 1.44509 A65 2.25431 0.00070 0.00000 0.01753 0.01758 2.27189 A66 1.44277 0.00033 0.00000 0.00749 0.00747 1.45025 A67 0.72711 0.00049 0.00000 0.00839 0.00843 0.73554 A68 2.16879 0.00056 0.00000 0.00923 0.00929 2.17808 A69 1.51905 0.00024 0.00000 0.00870 0.00870 1.52774 A70 1.41945 0.00030 0.00000 0.00867 0.00865 1.42810 A71 1.55841 0.00010 0.00000 0.00140 0.00142 1.55983 A72 1.49136 0.00018 0.00000 0.00751 0.00748 1.49884 A73 2.08988 0.00079 0.00000 0.01718 0.01722 2.10710 A74 2.09006 -0.00030 0.00000 -0.00654 -0.00664 2.08341 A75 2.08522 -0.00013 0.00000 -0.00333 -0.00344 2.08177 A76 2.00361 -0.00012 0.00000 -0.00335 -0.00355 2.00006 D1 -3.10602 0.00005 0.00000 -0.01123 -0.01114 -3.11716 D2 -0.24401 -0.00023 0.00000 -0.02762 -0.02753 -0.27153 D3 -2.27106 -0.00048 0.00000 -0.02748 -0.02740 -2.29845 D4 0.48461 0.00056 0.00000 0.03854 0.03845 0.52306 D5 -2.93657 0.00029 0.00000 0.02214 0.02207 -2.91450 D6 1.31957 0.00004 0.00000 0.02228 0.02219 1.34176 D7 -0.83773 0.00047 0.00000 0.01755 0.01758 -0.82015 D8 2.02429 0.00019 0.00000 0.00116 0.00119 2.02547 D9 -0.00276 -0.00006 0.00000 0.00130 0.00132 -0.00145 D10 -1.23508 0.00030 0.00000 0.01075 0.01069 -1.22439 D11 1.62693 0.00002 0.00000 -0.00565 -0.00570 1.62123 D12 -0.40012 -0.00023 0.00000 -0.00551 -0.00557 -0.40569 D13 -1.65475 0.00018 0.00000 0.00425 0.00417 -1.65058 D14 1.20726 -0.00010 0.00000 -0.01214 -0.01222 1.19504 D15 -0.81979 -0.00035 0.00000 -0.01200 -0.01209 -0.83188 D16 0.41472 -0.00003 0.00000 -0.00415 -0.00421 0.41052 D17 0.00551 0.00011 0.00000 -0.00265 -0.00266 0.00285 D18 2.15053 0.00010 0.00000 0.00078 0.00077 2.15130 D19 2.55689 -0.00011 0.00000 -0.00378 -0.00385 2.55304 D20 2.14768 0.00002 0.00000 -0.00228 -0.00230 2.14538 D21 -1.99048 0.00002 0.00000 0.00115 0.00112 -1.98936 D22 -1.71289 -0.00001 0.00000 0.00600 0.00605 -1.70684 D23 -2.12210 0.00013 0.00000 0.00750 0.00760 -2.11450 D24 0.02292 0.00012 0.00000 0.01093 0.01103 0.03395 D25 3.09625 -0.00006 0.00000 -0.00035 -0.00034 3.09590 D26 2.68704 0.00008 0.00000 0.00115 0.00121 2.68824 D27 -1.45113 0.00007 0.00000 0.00458 0.00463 -1.44649 D28 2.07871 -0.00008 0.00000 -0.00372 -0.00373 2.07498 D29 1.66950 0.00006 0.00000 -0.00222 -0.00218 1.66732 D30 -2.46866 0.00005 0.00000 0.00121 0.00125 -2.46742 D31 3.13029 0.00045 0.00000 -0.00019 -0.00020 3.13008 D32 -0.51092 -0.00080 0.00000 -0.03045 -0.03042 -0.54134 D33 0.84063 -0.00035 0.00000 -0.02004 -0.02004 0.82060 D34 1.23908 -0.00011 0.00000 -0.01471 -0.01469 1.22439 D35 1.66072 0.00014 0.00000 -0.01019 -0.01014 1.65058 D36 0.26779 0.00072 0.00000 0.01630 0.01628 0.28407 D37 2.90977 -0.00053 0.00000 -0.01396 -0.01393 2.89584 D38 -2.02187 -0.00008 0.00000 -0.00355 -0.00355 -2.02542 D39 -1.62342 0.00016 0.00000 0.00178 0.00179 -1.62162 D40 -1.20178 0.00041 0.00000 0.00630 0.00635 -1.19544 D41 2.28766 0.00074 0.00000 0.02112 0.02113 2.30878 D42 -1.35355 -0.00051 0.00000 -0.00914 -0.00909 -1.36264 D43 -0.00200 -0.00005 0.00000 0.00127 0.00129 -0.00070 D44 0.39645 0.00019 0.00000 0.00660 0.00664 0.40309 D45 0.81809 0.00044 0.00000 0.01112 0.01119 0.82928 D46 2.68651 0.00007 0.00000 0.00116 0.00121 2.68772 D47 1.66903 0.00005 0.00000 -0.00223 -0.00219 1.66685 D48 0.00403 0.00011 0.00000 -0.00262 -0.00263 0.00140 D49 2.14749 0.00003 0.00000 -0.00226 -0.00229 2.14520 D50 -2.12362 0.00012 0.00000 0.00751 0.00760 -2.11601 D51 -1.45254 0.00007 0.00000 0.00456 0.00461 -1.44793 D52 -2.47001 0.00004 0.00000 0.00117 0.00121 -2.46880 D53 2.14816 0.00010 0.00000 0.00078 0.00077 2.14893 D54 -1.99156 0.00002 0.00000 0.00113 0.00111 -1.99045 D55 0.02052 0.00012 0.00000 0.01091 0.01100 0.03152 D56 3.09636 -0.00006 0.00000 -0.00036 -0.00036 3.09600 D57 2.07888 -0.00009 0.00000 -0.00374 -0.00375 2.07513 D58 0.41388 -0.00003 0.00000 -0.00414 -0.00420 0.40968 D59 2.55733 -0.00011 0.00000 -0.00378 -0.00385 2.55348 D60 -1.71377 -0.00001 0.00000 0.00599 0.00604 -1.70773 D61 -2.68098 -0.00003 0.00000 -0.00364 -0.00370 -2.68469 D62 -1.66650 0.00016 0.00000 -0.00105 -0.00109 -1.66759 D63 0.00554 0.00011 0.00000 -0.00268 -0.00268 0.00286 D64 -2.13697 0.00018 0.00000 -0.00172 -0.00173 -2.13870 D65 2.11920 -0.00012 0.00000 -0.00815 -0.00823 2.11097 D66 1.44944 -0.00020 0.00000 -0.00251 -0.00256 1.44688 D67 2.46392 -0.00001 0.00000 0.00009 0.00006 2.46398 D68 -2.14722 -0.00006 0.00000 -0.00154 -0.00153 -2.14876 D69 1.99345 0.00001 0.00000 -0.00058 -0.00058 1.99287 D70 -0.03357 -0.00029 0.00000 -0.00701 -0.00708 -0.04065 D71 -3.09687 -0.00005 0.00000 0.00159 0.00161 -3.09526 D72 -2.08238 0.00014 0.00000 0.00418 0.00423 -2.07816 D73 -0.41035 0.00009 0.00000 0.00255 0.00264 -0.40771 D74 -2.55286 0.00016 0.00000 0.00351 0.00359 -2.54927 D75 1.70331 -0.00014 0.00000 -0.00292 -0.00291 1.70040 D76 -0.41119 0.00009 0.00000 0.00256 0.00265 -0.40854 D77 0.00404 0.00011 0.00000 -0.00265 -0.00264 0.00140 D78 -2.15026 -0.00005 0.00000 -0.00137 -0.00136 -2.15162 D79 -2.55238 0.00016 0.00000 0.00352 0.00360 -2.54879 D80 -2.13715 0.00018 0.00000 -0.00169 -0.00170 -2.13884 D81 1.99174 0.00002 0.00000 -0.00041 -0.00041 1.99133 D82 1.70167 -0.00013 0.00000 -0.00280 -0.00279 1.69888 D83 2.11691 -0.00011 0.00000 -0.00800 -0.00808 2.10883 D84 -0.03740 -0.00026 0.00000 -0.00673 -0.00679 -0.04419 D85 -3.09690 -0.00006 0.00000 0.00159 0.00162 -3.09528 D86 -2.68166 -0.00004 0.00000 -0.00362 -0.00368 -2.68534 D87 1.44722 -0.00019 0.00000 -0.00234 -0.00239 1.44483 D88 -2.08212 0.00013 0.00000 0.00417 0.00422 -2.07790 D89 -1.66688 0.00015 0.00000 -0.00103 -0.00108 -1.66796 D90 2.46200 -0.00001 0.00000 0.00024 0.00021 2.46221 D91 -0.00202 -0.00006 0.00000 0.00129 0.00131 -0.00071 D92 -0.83536 0.00046 0.00000 0.01743 0.01745 -0.81790 D93 2.02879 0.00017 0.00000 0.00095 0.00098 2.02978 D94 -0.39914 -0.00023 0.00000 -0.00551 -0.00558 -0.40472 D95 -1.23248 0.00028 0.00000 0.01063 0.01057 -1.22191 D96 1.63167 0.00000 0.00000 -0.00585 -0.00590 1.62576 D97 -0.81899 -0.00035 0.00000 -0.01200 -0.01209 -0.83108 D98 -1.65233 0.00016 0.00000 0.00413 0.00405 -1.64827 D99 1.21182 -0.00012 0.00000 -0.01235 -0.01242 1.19940 D100 -2.27357 -0.00045 0.00000 -0.02726 -0.02718 -2.30075 D101 -3.10691 0.00006 0.00000 -0.01113 -0.01104 -3.11795 D102 -0.24276 -0.00022 0.00000 -0.02761 -0.02751 -0.27027 D103 1.31863 0.00004 0.00000 0.02233 0.02224 1.34088 D104 0.48529 0.00055 0.00000 0.03847 0.03839 0.52368 D105 -2.93374 0.00027 0.00000 0.02199 0.02192 -2.91183 D106 -0.00273 -0.00006 0.00000 0.00127 0.00130 -0.00144 D107 0.39555 0.00019 0.00000 0.00658 0.00662 0.40218 D108 0.81706 0.00044 0.00000 0.01114 0.01121 0.82827 D109 2.28920 0.00074 0.00000 0.02106 0.02107 2.31027 D110 -1.35160 -0.00053 0.00000 -0.00930 -0.00925 -1.36085 D111 0.83831 -0.00034 0.00000 -0.01992 -0.01992 0.81839 D112 1.23660 -0.00010 0.00000 -0.01462 -0.01460 1.22200 D113 1.65810 0.00016 0.00000 -0.01005 -0.01000 1.64810 D114 3.13024 0.00045 0.00000 -0.00013 -0.00014 3.13010 D115 -0.51055 -0.00081 0.00000 -0.03050 -0.03047 -0.54102 D116 -2.02641 -0.00006 0.00000 -0.00334 -0.00334 -2.02975 D117 -1.62812 0.00018 0.00000 0.00197 0.00199 -1.62614 D118 -1.20662 0.00044 0.00000 0.00653 0.00658 -1.20004 D119 0.26552 0.00073 0.00000 0.01646 0.01644 0.28196 D120 2.90791 -0.00053 0.00000 -0.01391 -0.01388 2.89403 Item Value Threshold Converged? Maximum Force 0.003189 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.059825 0.001800 NO RMS Displacement 0.009138 0.001200 NO Predicted change in Energy=-1.803650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038074 1.205920 0.249908 2 6 0 1.422750 0.002737 -0.305139 3 1 0 1.336506 2.126037 -0.217901 4 1 0 0.870171 1.272810 1.307475 5 6 0 1.035554 -1.207104 0.249919 6 1 0 1.789228 0.002424 -1.316159 7 1 0 1.345781 -2.124362 -0.216511 8 1 0 0.885604 -1.273596 1.310813 9 6 0 -1.038942 1.204873 -0.249501 10 6 0 -1.423541 0.001202 0.304688 11 1 0 -1.340129 2.124598 0.217361 12 1 0 -0.869350 1.271921 -1.306802 13 6 0 -1.033709 -1.208202 -0.249605 14 1 0 -1.794151 0.000182 1.314169 15 1 0 -1.343929 -2.125851 0.216041 16 1 0 -0.880951 -1.274684 -1.310098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379747 0.000000 3 H 1.074487 2.126841 0.000000 4 H 1.072899 2.125783 1.808932 0.000000 5 C 2.413025 1.386262 3.379238 2.701064 0.000000 6 H 2.113102 1.075392 2.433282 3.056469 2.117447 7 H 3.376834 2.130335 4.250409 3.753600 1.074784 8 H 2.701252 2.128110 3.754701 2.546455 1.073499 9 C 2.136214 2.740101 2.547998 2.464448 3.220339 10 C 2.741149 2.910887 3.522199 2.807790 2.740465 11 H 2.549681 3.522612 2.711794 2.607549 4.092085 12 H 2.462919 2.804974 2.604039 3.140124 3.492507 13 C 3.220214 2.739278 4.090974 3.493519 2.128702 14 H 3.256985 3.601474 4.082586 2.952666 3.255364 15 H 4.095824 3.529451 5.044956 4.200518 2.550918 16 H 3.502809 2.819359 4.204154 4.050659 2.472087 6 7 8 9 10 6 H 0.000000 7 H 2.434972 0.000000 8 H 3.057081 1.807839 0.000000 9 C 3.253028 4.095339 3.504464 0.000000 10 C 3.598477 3.529705 2.823039 1.379807 0.000000 11 H 4.080218 5.045395 4.206809 1.074508 2.126827 12 H 2.946142 4.198843 4.051102 1.072912 2.125736 13 C 3.251481 2.549984 2.474458 2.413080 1.386314 14 H 4.445136 4.088501 2.967087 2.113454 1.075363 15 H 4.085812 2.724269 2.625962 3.376902 2.130387 16 H 2.959882 2.622255 3.160679 2.701486 2.128338 11 12 13 14 15 11 H 0.000000 12 H 1.808801 0.000000 13 C 3.379275 2.701053 0.000000 14 H 2.433571 3.056479 2.117511 0.000000 15 H 4.250450 3.753549 1.074775 2.434871 0.000000 16 H 3.754875 2.546633 1.073499 3.057122 1.807743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036736 -1.206014 -0.255374 2 6 0 1.424339 -0.002835 0.297644 3 1 0 1.337620 -2.126135 0.210854 4 1 0 0.863266 -1.272899 -1.312042 5 6 0 1.034236 1.207010 -0.255365 6 1 0 1.796136 -0.002529 1.306720 7 1 0 1.346922 2.124264 0.209428 8 1 0 0.878703 1.273506 -1.315454 9 6 0 -1.037622 -1.204951 0.254965 10 6 0 -1.425123 -0.001275 -0.297188 11 1 0 -1.341270 -2.124672 -0.210308 12 1 0 -0.862466 -1.272004 1.311358 13 6 0 -1.032368 1.208123 0.255048 14 1 0 -1.801043 -0.000249 -1.304704 15 1 0 -1.345028 2.125776 -0.208955 16 1 0 -0.874028 1.274601 1.314722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769524 3.8051756 2.3880440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3633340661 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) = -231.617582390 A.U. after 11 cycles Convg = 0.3822D-08 -V/T = 2.0019 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 -0.005535744 0.000826228 -0.001484221 2 6 0.001220390 -0.001019097 0.000555134 3 1 -0.000406306 0.000484240 0.000074946 4 1 0.000120718 0.000117690 0.000168618 5 6 -0.008903739 0.000137324 -0.002807969 6 1 0.000094800 0.000034014 -0.000360544 7 1 -0.000643657 -0.000382890 0.000000080 8 1 -0.000461564 -0.000178499 -0.000099069 9 6 0.005432687 0.000794761 0.001440378 10 6 -0.001213626 -0.001072722 -0.000604852 11 1 0.000473420 0.000486224 -0.000043172 12 1 -0.000143804 0.000119643 -0.000157439 13 6 0.008953636 0.000136703 0.002799223 14 1 0.000008413 0.000063037 0.000404329 15 1 0.000646311 -0.000388117 0.000016457 16 1 0.000358064 -0.000158539 0.000098101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008953636 RMS 0.002280429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002117258 RMS 0.000383507 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 --- -0.02447 0.00623 0.01464 0.02516 0.02522 Eigenvalues --- 0.03137 0.03400 0.03454 0.03595 0.04157 Eigenvalues --- 0.04307 0.04693 0.04808 0.05643 0.05890 Eigenvalues --- 0.05960 0.06004 0.06342 0.06424 0.06859 Eigenvalues --- 0.06898 0.07268 0.07805 0.07866 0.08131 Eigenvalues --- 0.08695 0.08877 0.12844 0.26648 0.26836 Eigenvalues --- 0.28153 0.28329 0.28634 0.28640 0.29022 Eigenvalues --- 0.29649 0.33338 0.34604 0.35098 0.36402 Eigenvalues --- 0.36485 0.36503 Eigenvectors required to have negative eigenvalues: R17 R4 R6 R18 R20 1 -0.32074 0.31685 0.23210 -0.23198 -0.23180 R12 R21 R19 R13 R7 1 0.23174 -0.16748 -0.16712 0.16545 0.16504 RFO step: Lambda0=5.482834592D-05 Lambda=-2.59872651D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.00921027 RMS(Int)= 0.00012318 Iteration 2 RMS(Cart)= 0.00008793 RMS(Int)= 0.00008137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60734 0.00124 0.00000 0.00859 0.00846 2.61581 R2 2.03049 0.00058 0.00000 0.00149 0.00141 2.03190 R3 2.02749 0.00026 0.00000 0.00126 0.00119 2.02867 R4 4.03686 -0.00131 0.00000 -0.11306 -0.11310 3.92376 R5 5.18002 -0.00035 0.00000 -0.07046 -0.07037 5.10965 R6 4.81820 -0.00081 0.00000 -0.08170 -0.08168 4.73652 R7 4.65424 -0.00060 0.00000 -0.07027 -0.07025 4.58399 R8 2.61966 0.00069 0.00000 0.00218 0.00206 2.62172 R9 2.03220 0.00037 0.00000 0.00050 0.00050 2.03269 R10 5.17804 -0.00034 0.00000 -0.07020 -0.07011 5.10793 R11 5.17649 -0.00094 0.00000 -0.06386 -0.06376 5.11272 R12 4.81502 -0.00078 0.00000 -0.08117 -0.08115 4.73387 R13 4.65713 -0.00061 0.00000 -0.07055 -0.07052 4.58661 R14 2.03105 0.00067 0.00000 0.00101 0.00094 2.03199 R15 2.02862 0.00036 0.00000 0.00096 0.00086 2.02948 R16 5.17873 -0.00097 0.00000 -0.06424 -0.06415 5.11458 R17 4.02266 -0.00212 0.00000 -0.09467 -0.09467 3.92800 R18 4.82054 -0.00136 0.00000 -0.06879 -0.06877 4.75176 R19 4.67157 -0.00132 0.00000 -0.06623 -0.06620 4.60537 R20 4.81877 -0.00136 0.00000 -0.06876 -0.06875 4.75002 R21 4.67605 -0.00136 0.00000 -0.06693 -0.06689 4.60916 R22 2.60746 0.00123 0.00000 0.00857 0.00845 2.61590 R23 2.03053 0.00059 0.00000 0.00148 0.00140 2.03193 R24 2.02751 0.00025 0.00000 0.00126 0.00118 2.02869 R25 2.61975 0.00068 0.00000 0.00215 0.00203 2.62179 R26 2.03214 0.00038 0.00000 0.00051 0.00051 2.03265 R27 2.03103 0.00068 0.00000 0.00102 0.00094 2.03198 R28 2.02862 0.00035 0.00000 0.00096 0.00087 2.02949 A1 2.08767 0.00011 0.00000 -0.00591 -0.00619 2.08148 A2 2.08809 -0.00012 0.00000 -0.00694 -0.00720 2.08090 A3 1.44563 -0.00023 0.00000 0.00499 0.00497 1.45059 A4 2.17623 0.00021 0.00000 0.01836 0.01846 2.19469 A5 1.55582 -0.00002 0.00000 0.00748 0.00749 1.56331 A6 2.00340 -0.00014 0.00000 -0.00682 -0.00722 1.99618 A7 2.25812 0.00036 0.00000 0.02090 0.02099 2.27911 A8 1.51573 -0.00012 0.00000 0.00723 0.00720 1.52293 A9 1.48767 0.00001 0.00000 0.00795 0.00792 1.49559 A10 1.43757 0.00013 0.00000 0.01242 0.01243 1.45000 A11 1.41431 0.00015 0.00000 0.01287 0.01283 1.42714 A12 2.09458 0.00036 0.00000 0.02432 0.02440 2.11898 A13 0.82437 0.00047 0.00000 0.01362 0.01372 0.83809 A14 0.83514 0.00034 0.00000 0.01294 0.01302 0.84817 A15 0.73759 0.00024 0.00000 0.01134 0.01139 0.74898 A16 2.12012 -0.00003 0.00000 -0.00580 -0.00599 2.11413 A17 2.06402 -0.00005 0.00000 -0.00028 -0.00028 2.06374 A18 1.69847 0.00013 0.00000 -0.00638 -0.00636 1.69210 A19 2.06163 0.00000 0.00000 0.00069 0.00068 2.06231 A20 1.69494 0.00001 0.00000 -0.00227 -0.00226 1.69268 A21 1.90221 0.00004 0.00000 0.00347 0.00348 1.90569 A22 1.90131 0.00007 0.00000 0.00387 0.00387 1.90518 A23 0.91207 0.00048 0.00000 0.01313 0.01320 0.92528 A24 2.08339 -0.00008 0.00000 -0.00430 -0.00446 2.07893 A25 2.08147 -0.00005 0.00000 -0.00451 -0.00464 2.07683 A26 1.44429 0.00008 0.00000 0.00363 0.00363 1.44792 A27 2.17675 0.00050 0.00000 0.01431 0.01441 2.19116 A28 1.55852 0.00013 0.00000 0.00492 0.00494 1.56346 A29 2.00021 -0.00014 0.00000 -0.00584 -0.00602 1.99419 A30 2.27047 0.00035 0.00000 0.01682 0.01687 2.28734 A31 1.52689 -0.00006 0.00000 0.00533 0.00530 1.53219 A32 1.49731 -0.00002 0.00000 0.00616 0.00612 1.50343 A33 1.45274 0.00011 0.00000 0.00660 0.00660 1.45934 A34 1.43086 0.00005 0.00000 0.00693 0.00689 1.43775 A35 2.11024 0.00041 0.00000 0.01679 0.01685 2.12709 A36 0.82582 0.00043 0.00000 0.01112 0.01119 0.83701 A37 0.83525 0.00039 0.00000 0.01115 0.01123 0.84647 A38 0.73567 0.00038 0.00000 0.00992 0.00999 0.74566 A39 0.82481 0.00047 0.00000 0.01357 0.01367 0.83848 A40 0.83520 0.00035 0.00000 0.01291 0.01299 0.84819 A41 1.44633 -0.00023 0.00000 0.00490 0.00487 1.45120 A42 2.26031 0.00034 0.00000 0.02058 0.02067 2.28098 A43 1.43579 0.00014 0.00000 0.01258 0.01260 1.44839 A44 0.73772 0.00024 0.00000 0.01132 0.01137 0.74909 A45 2.17761 0.00020 0.00000 0.01819 0.01829 2.19590 A46 1.51725 -0.00013 0.00000 0.00698 0.00695 1.52420 A47 1.41240 0.00016 0.00000 0.01301 0.01297 1.42537 A48 1.55702 -0.00003 0.00000 0.00734 0.00735 1.56437 A49 1.48975 -0.00001 0.00000 0.00768 0.00765 1.49740 A50 2.09256 0.00037 0.00000 0.02447 0.02455 2.11711 A51 2.08753 0.00012 0.00000 -0.00589 -0.00616 2.08137 A52 2.08791 -0.00012 0.00000 -0.00686 -0.00711 2.08080 A53 2.00312 -0.00014 0.00000 -0.00684 -0.00724 1.99589 A54 0.91165 0.00048 0.00000 0.01318 0.01325 0.92490 A55 1.69400 0.00003 0.00000 -0.00211 -0.00210 1.69190 A56 1.90569 0.00002 0.00000 0.00301 0.00302 1.90871 A57 1.69762 0.00014 0.00000 -0.00626 -0.00624 1.69138 A58 1.90455 0.00005 0.00000 0.00352 0.00352 1.90808 A59 2.12006 -0.00001 0.00000 -0.00575 -0.00594 2.11412 A60 2.06454 -0.00006 0.00000 -0.00041 -0.00042 2.06412 A61 2.06170 -0.00001 0.00000 0.00076 0.00074 2.06244 A62 0.82616 0.00043 0.00000 0.01109 0.01116 0.83732 A63 0.83510 0.00039 0.00000 0.01119 0.01126 0.84636 A64 1.44509 0.00007 0.00000 0.00350 0.00350 1.44858 A65 2.27189 0.00034 0.00000 0.01677 0.01682 2.28871 A66 1.45025 0.00013 0.00000 0.00692 0.00692 1.45716 A67 0.73554 0.00038 0.00000 0.00996 0.01003 0.74557 A68 2.17808 0.00048 0.00000 0.01415 0.01425 2.19233 A69 1.52774 -0.00006 0.00000 0.00532 0.00529 1.53303 A70 1.42810 0.00007 0.00000 0.00731 0.00727 1.43537 A71 1.55983 0.00011 0.00000 0.00477 0.00479 1.56461 A72 1.49884 -0.00003 0.00000 0.00609 0.00605 1.50489 A73 2.10710 0.00044 0.00000 0.01722 0.01729 2.12438 A74 2.08341 -0.00008 0.00000 -0.00430 -0.00446 2.07895 A75 2.08177 -0.00006 0.00000 -0.00463 -0.00476 2.07701 A76 2.00006 -0.00015 0.00000 -0.00581 -0.00599 1.99406 D1 -3.11716 0.00014 0.00000 -0.00449 -0.00446 -3.12161 D2 -0.27153 -0.00017 0.00000 -0.02512 -0.02506 -0.29660 D3 -2.29845 -0.00032 0.00000 -0.02545 -0.02541 -2.32387 D4 0.52306 0.00050 0.00000 0.04133 0.04123 0.56429 D5 -2.91450 0.00020 0.00000 0.02069 0.02062 -2.89388 D6 1.34176 0.00005 0.00000 0.02037 0.02028 1.36204 D7 -0.82015 0.00046 0.00000 0.02181 0.02181 -0.79834 D8 2.02547 0.00015 0.00000 0.00117 0.00120 2.02668 D9 -0.00145 0.00000 0.00000 0.00085 0.00085 -0.00059 D10 -1.22439 0.00025 0.00000 0.01597 0.01593 -1.20847 D11 1.62123 -0.00006 0.00000 -0.00467 -0.00468 1.61655 D12 -0.40569 -0.00021 0.00000 -0.00499 -0.00503 -0.41072 D13 -1.65058 0.00013 0.00000 0.00941 0.00932 -1.64127 D14 1.19504 -0.00018 0.00000 -0.01123 -0.01129 1.18375 D15 -0.83188 -0.00033 0.00000 -0.01155 -0.01164 -0.84352 D16 0.41052 -0.00014 0.00000 -0.00599 -0.00605 0.40446 D17 0.00285 0.00000 0.00000 -0.00171 -0.00170 0.00116 D18 2.15130 0.00002 0.00000 -0.00077 -0.00077 2.15053 D19 2.55304 -0.00006 0.00000 -0.00158 -0.00163 2.55141 D20 2.14538 0.00009 0.00000 0.00271 0.00272 2.14810 D21 -1.98936 0.00010 0.00000 0.00365 0.00365 -1.98571 D22 -1.70684 -0.00004 0.00000 0.00519 0.00522 -1.70162 D23 -2.11450 0.00011 0.00000 0.00948 0.00958 -2.10492 D24 0.03395 0.00012 0.00000 0.01042 0.01050 0.04445 D25 3.09590 -0.00010 0.00000 -0.00027 -0.00025 3.09565 D26 2.68824 0.00005 0.00000 0.00401 0.00410 2.69234 D27 -1.44649 0.00006 0.00000 0.00495 0.00503 -1.44147 D28 2.07498 -0.00003 0.00000 -0.00311 -0.00312 2.07186 D29 1.66732 0.00012 0.00000 0.00117 0.00123 1.66855 D30 -2.46742 0.00013 0.00000 0.00211 0.00216 -2.46526 D31 3.13008 0.00007 0.00000 -0.00192 -0.00191 3.12818 D32 -0.54134 -0.00055 0.00000 -0.03397 -0.03392 -0.57526 D33 0.82060 -0.00037 0.00000 -0.02293 -0.02291 0.79768 D34 1.22439 -0.00018 0.00000 -0.01778 -0.01775 1.20665 D35 1.65058 0.00001 0.00000 -0.01207 -0.01197 1.63861 D36 0.28407 0.00037 0.00000 0.01885 0.01884 0.30291 D37 2.89584 -0.00024 0.00000 -0.01321 -0.01318 2.88266 D38 -2.02542 -0.00006 0.00000 -0.00217 -0.00217 -2.02758 D39 -1.62162 0.00013 0.00000 0.00299 0.00300 -1.61862 D40 -1.19544 0.00032 0.00000 0.00870 0.00878 -1.18666 D41 2.30878 0.00043 0.00000 0.02181 0.02181 2.33059 D42 -1.36264 -0.00019 0.00000 -0.01025 -0.01021 -1.37284 D43 -0.00070 0.00000 0.00000 0.00080 0.00080 0.00010 D44 0.40309 0.00019 0.00000 0.00595 0.00597 0.40906 D45 0.82928 0.00037 0.00000 0.01166 0.01174 0.84102 D46 2.68772 0.00005 0.00000 0.00403 0.00412 2.69184 D47 1.66685 0.00011 0.00000 0.00118 0.00124 1.66808 D48 0.00140 0.00000 0.00000 -0.00160 -0.00159 -0.00019 D49 2.14520 0.00009 0.00000 0.00273 0.00275 2.14794 D50 -2.11601 0.00011 0.00000 0.00953 0.00963 -2.10638 D51 -1.44793 0.00006 0.00000 0.00498 0.00506 -1.44287 D52 -2.46880 0.00013 0.00000 0.00213 0.00218 -2.46663 D53 2.14893 0.00002 0.00000 -0.00065 -0.00065 2.14828 D54 -1.99045 0.00011 0.00000 0.00369 0.00369 -1.98677 D55 0.03152 0.00012 0.00000 0.01048 0.01057 0.04209 D56 3.09600 -0.00010 0.00000 -0.00031 -0.00029 3.09571 D57 2.07513 -0.00004 0.00000 -0.00316 -0.00317 2.07196 D58 0.40968 -0.00014 0.00000 -0.00594 -0.00600 0.40368 D59 2.55348 -0.00006 0.00000 -0.00160 -0.00166 2.55182 D60 -1.70773 -0.00004 0.00000 0.00519 0.00522 -1.70251 D61 -2.68469 -0.00014 0.00000 -0.00564 -0.00572 -2.69040 D62 -1.66759 0.00000 0.00000 -0.00257 -0.00260 -1.67019 D63 0.00286 0.00000 0.00000 -0.00171 -0.00170 0.00116 D64 -2.13870 -0.00008 0.00000 -0.00564 -0.00566 -2.14436 D65 2.11097 -0.00010 0.00000 -0.00876 -0.00882 2.10215 D66 1.44688 -0.00018 0.00000 -0.00363 -0.00371 1.44317 D67 2.46398 -0.00004 0.00000 -0.00056 -0.00059 2.46339 D68 -2.14876 -0.00003 0.00000 0.00029 0.00031 -2.14845 D69 1.99287 -0.00012 0.00000 -0.00363 -0.00366 1.98922 D70 -0.04065 -0.00014 0.00000 -0.00675 -0.00681 -0.04746 D71 -3.09526 -0.00007 0.00000 0.00084 0.00084 -3.09442 D72 -2.07816 0.00006 0.00000 0.00391 0.00395 -2.07420 D73 -0.40771 0.00007 0.00000 0.00477 0.00485 -0.40286 D74 -2.54927 -0.00002 0.00000 0.00084 0.00089 -2.54838 D75 1.70040 -0.00003 0.00000 -0.00228 -0.00226 1.69814 D76 -0.40854 0.00007 0.00000 0.00482 0.00491 -0.40364 D77 0.00140 0.00000 0.00000 -0.00160 -0.00159 -0.00019 D78 -2.15162 -0.00002 0.00000 0.00064 0.00066 -2.15096 D79 -2.54879 -0.00002 0.00000 0.00083 0.00087 -2.54791 D80 -2.13884 -0.00009 0.00000 -0.00560 -0.00563 -2.14447 D81 1.99133 -0.00011 0.00000 -0.00335 -0.00338 1.98795 D82 1.69888 -0.00002 0.00000 -0.00204 -0.00203 1.69685 D83 2.10883 -0.00009 0.00000 -0.00847 -0.00853 2.10030 D84 -0.04419 -0.00011 0.00000 -0.00622 -0.00628 -0.05047 D85 -3.09528 -0.00008 0.00000 0.00086 0.00085 -3.09443 D86 -2.68534 -0.00014 0.00000 -0.00557 -0.00565 -2.69099 D87 1.44483 -0.00017 0.00000 -0.00332 -0.00340 1.44143 D88 -2.07790 0.00005 0.00000 0.00387 0.00391 -2.07399 D89 -1.66796 -0.00001 0.00000 -0.00255 -0.00259 -1.67055 D90 2.46221 -0.00004 0.00000 -0.00030 -0.00033 2.46188 D91 -0.00071 0.00000 0.00000 0.00080 0.00081 0.00010 D92 -0.81790 0.00044 0.00000 0.02154 0.02154 -0.79636 D93 2.02978 0.00013 0.00000 0.00072 0.00075 2.03053 D94 -0.40472 -0.00021 0.00000 -0.00504 -0.00508 -0.40980 D95 -1.22191 0.00023 0.00000 0.01570 0.01566 -1.20626 D96 1.62576 -0.00008 0.00000 -0.00512 -0.00514 1.62063 D97 -0.83108 -0.00033 0.00000 -0.01159 -0.01167 -0.84275 D98 -1.64827 0.00011 0.00000 0.00915 0.00907 -1.63921 D99 1.19940 -0.00020 0.00000 -0.01166 -0.01172 1.18768 D100 -2.30075 -0.00030 0.00000 -0.02506 -0.02503 -2.32578 D101 -3.11795 0.00015 0.00000 -0.00432 -0.00429 -3.12224 D102 -0.27027 -0.00016 0.00000 -0.02514 -0.02508 -0.29535 D103 1.34088 0.00005 0.00000 0.02044 0.02035 1.36123 D104 0.52368 0.00050 0.00000 0.04118 0.04109 0.56477 D105 -2.91183 0.00019 0.00000 0.02036 0.02030 -2.89153 D106 -0.00144 0.00000 0.00000 0.00084 0.00085 -0.00059 D107 0.40218 0.00019 0.00000 0.00597 0.00599 0.40817 D108 0.82827 0.00038 0.00000 0.01175 0.01184 0.84011 D109 2.31027 0.00042 0.00000 0.02171 0.02172 2.33199 D110 -1.36085 -0.00021 0.00000 -0.01053 -0.01049 -1.37134 D111 0.81839 -0.00036 0.00000 -0.02268 -0.02266 0.79573 D112 1.22200 -0.00017 0.00000 -0.01755 -0.01752 1.20448 D113 1.64810 0.00003 0.00000 -0.01177 -0.01167 1.63642 D114 3.13010 0.00007 0.00000 -0.00181 -0.00180 3.12830 D115 -0.54102 -0.00056 0.00000 -0.03405 -0.03400 -0.57502 D116 -2.02975 -0.00004 0.00000 -0.00171 -0.00171 -2.03146 D117 -1.62614 0.00015 0.00000 0.00342 0.00344 -1.62270 D118 -1.20004 0.00034 0.00000 0.00921 0.00928 -1.19076 D119 0.28196 0.00038 0.00000 0.01917 0.01916 0.30112 D120 2.89403 -0.00024 0.00000 -0.01308 -0.01304 2.88098 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.055690 0.001800 NO RMS Displacement 0.009203 0.001200 NO Predicted change in Energy=-1.214712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008604 1.206635 0.244205 2 6 0 1.409770 0.001826 -0.306775 3 1 0 1.320179 2.125820 -0.218554 4 1 0 0.857879 1.273555 1.304990 5 6 0 1.011035 -1.207177 0.244653 6 1 0 1.778498 0.001890 -1.317256 7 1 0 1.331558 -2.123845 -0.217101 8 1 0 0.871398 -1.273756 1.307409 9 6 0 -1.009584 1.205558 -0.243851 10 6 0 -1.410454 0.000230 0.306337 11 1 0 -1.323667 2.124328 0.218072 12 1 0 -0.857313 1.272690 -1.304414 13 6 0 -1.009230 -1.208327 -0.244356 14 1 0 -1.782856 -0.000295 1.315445 15 1 0 -1.329678 -2.125388 0.216653 16 1 0 -0.867173 -1.274840 -1.306798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384225 0.000000 3 H 1.075233 2.127712 0.000000 4 H 1.073528 2.125950 1.805897 0.000000 5 C 2.413814 1.387354 3.379201 2.702185 0.000000 6 H 2.117146 1.075654 2.434806 3.056280 2.119057 7 H 3.377751 2.128998 4.249680 3.752793 1.075282 8 H 2.702141 2.126627 3.753276 2.547348 1.073956 9 C 2.076363 2.702999 2.505058 2.427128 3.184780 10 C 2.703908 2.886100 3.500000 2.786395 2.706519 11 H 2.506458 3.500308 2.679657 2.581540 4.068227 12 H 2.425743 2.783890 2.578447 3.122639 3.469881 13 C 3.184712 2.705537 4.067351 3.470779 2.078606 14 H 3.224358 3.581126 4.062308 2.931942 3.226297 15 H 4.070713 3.507647 5.028311 4.186011 2.514524 16 H 3.475899 2.795424 4.187275 4.036280 2.437057 6 7 8 9 10 6 H 0.000000 7 H 2.434921 0.000000 8 H 3.055972 1.805140 0.000000 9 C 3.220933 4.070206 3.477283 0.000000 10 C 3.578473 3.507750 2.798577 1.384276 0.000000 11 H 4.060222 5.028575 4.189504 1.075249 2.127703 12 H 2.926191 4.184478 4.036638 1.073539 2.125945 13 C 3.222913 2.513604 2.439061 2.413885 1.387391 14 H 4.428810 4.069120 2.943948 2.117412 1.075631 15 H 4.066810 2.696354 2.599954 3.377828 2.129041 16 H 2.937639 2.596665 3.139540 2.702315 2.126773 11 12 13 14 15 11 H 0.000000 12 H 1.805751 0.000000 13 C 3.379246 2.702267 0.000000 14 H 2.434976 3.056269 2.119155 0.000000 15 H 4.249720 3.752826 1.075275 2.434899 0.000000 16 H 3.753393 2.547550 1.073959 3.055994 1.805061 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.005788 -1.206724 -0.255931 2 6 0 1.413249 -0.001891 0.290357 3 1 0 1.322785 -2.125890 0.203167 4 1 0 0.842744 -1.273646 -1.314892 5 6 0 1.008046 1.207089 -0.256388 6 1 0 1.793700 -0.001936 1.296483 7 1 0 1.333852 2.123775 0.201616 8 1 0 0.856057 1.273665 -1.317447 9 6 0 -1.006590 -1.205790 0.255557 10 6 0 -1.413913 -0.000486 -0.289924 11 1 0 -1.325959 -2.124579 -0.202690 12 1 0 -0.841994 -1.272919 1.314277 13 6 0 -1.006398 1.208095 0.256077 14 1 0 -1.798023 0.000020 -1.294634 15 1 0 -1.332247 2.125137 -0.201168 16 1 0 -0.852002 1.274610 1.316796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802344 3.9232870 2.4320587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5859811219 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) = -231.618771789 A.U. after 11 cycles Convg = 0.4498D-08 -V/T = 2.0018 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 -0.003426758 0.000274114 -0.000895666 2 6 0.002121455 -0.001092451 0.000517814 3 1 -0.000598496 0.000322293 -0.000006868 4 1 0.000206938 0.000187521 0.000093630 5 6 -0.004131706 0.000894238 -0.001642693 6 1 0.000019392 0.000047184 -0.000160453 7 1 -0.000956856 -0.000377918 -0.000189257 8 1 -0.000555984 -0.000240343 -0.000196156 9 6 0.003349644 0.000249995 0.000848983 10 6 -0.002115348 -0.001121032 -0.000542118 11 1 0.000655543 0.000324044 0.000039851 12 1 -0.000239072 0.000184105 -0.000087155 13 6 0.004168217 0.000897683 0.001616684 14 1 0.000071366 0.000062886 0.000197527 15 1 0.000967543 -0.000382201 0.000208448 16 1 0.000464122 -0.000230117 0.000197429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168217 RMS 0.001308357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000978693 RMS 0.000221704 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 --- -0.02445 0.00683 0.01453 0.02503 0.02544 Eigenvalues --- 0.03115 0.03398 0.03446 0.03596 0.04102 Eigenvalues --- 0.04252 0.04667 0.04734 0.05680 0.05943 Eigenvalues --- 0.06001 0.06054 0.06403 0.06463 0.06933 Eigenvalues --- 0.06960 0.07238 0.07794 0.07841 0.08123 Eigenvalues --- 0.08772 0.08850 0.13062 0.26407 0.26543 Eigenvalues --- 0.27975 0.28110 0.28381 0.28442 0.28805 Eigenvalues --- 0.29394 0.33230 0.34469 0.34991 0.36192 Eigenvalues --- 0.36485 0.36492 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R18 1 0.32238 -0.31609 0.23594 0.23553 -0.22727 R20 R13 R7 R21 R19 1 -0.22711 0.16868 0.16825 -0.16331 -0.16305 RFO step: Lambda0=2.570446466D-06 Lambda=-8.89241596D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.00937424 RMS(Int)= 0.00013113 Iteration 2 RMS(Cart)= 0.00009050 RMS(Int)= 0.00008555 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61581 0.00077 0.00000 0.00781 0.00773 2.62354 R2 2.03190 0.00033 0.00000 0.00105 0.00095 2.03284 R3 2.02867 0.00013 0.00000 0.00121 0.00115 2.02982 R4 3.92376 -0.00072 0.00000 -0.10462 -0.10466 3.81909 R5 5.10965 0.00003 0.00000 -0.06111 -0.06104 5.04861 R6 4.73652 -0.00058 0.00000 -0.07931 -0.07928 4.65724 R7 4.58399 -0.00031 0.00000 -0.06502 -0.06502 4.51898 R8 2.62172 0.00008 0.00000 0.00323 0.00316 2.62488 R9 2.03269 0.00016 0.00000 0.00034 0.00034 2.03303 R10 5.10793 0.00005 0.00000 -0.06065 -0.06058 5.04735 R11 5.11272 -0.00035 0.00000 -0.06132 -0.06125 5.05148 R12 4.73387 -0.00056 0.00000 -0.07849 -0.07847 4.65541 R13 4.58661 -0.00032 0.00000 -0.06550 -0.06549 4.52112 R14 2.03199 0.00040 0.00000 0.00081 0.00068 2.03267 R15 2.02948 0.00018 0.00000 0.00068 0.00055 2.03003 R16 5.11458 -0.00038 0.00000 -0.06191 -0.06183 5.05275 R17 3.92800 -0.00098 0.00000 -0.10211 -0.10212 3.82588 R18 4.75176 -0.00081 0.00000 -0.08014 -0.08008 4.67168 R19 4.60537 -0.00080 0.00000 -0.07485 -0.07481 4.53056 R20 4.75002 -0.00081 0.00000 -0.08000 -0.07994 4.67008 R21 4.60916 -0.00083 0.00000 -0.07596 -0.07591 4.53325 R22 2.61590 0.00076 0.00000 0.00778 0.00769 2.62360 R23 2.03193 0.00034 0.00000 0.00103 0.00093 2.03286 R24 2.02869 0.00012 0.00000 0.00120 0.00115 2.02984 R25 2.62179 0.00008 0.00000 0.00320 0.00312 2.62491 R26 2.03265 0.00016 0.00000 0.00035 0.00035 2.03300 R27 2.03198 0.00040 0.00000 0.00082 0.00069 2.03266 R28 2.02949 0.00016 0.00000 0.00069 0.00056 2.03005 A1 2.08148 0.00005 0.00000 -0.00494 -0.00518 2.07630 A2 2.08090 -0.00003 0.00000 -0.00714 -0.00741 2.07349 A3 1.45059 -0.00001 0.00000 0.00643 0.00643 1.45702 A4 2.19469 0.00023 0.00000 0.01973 0.01986 2.21455 A5 1.56331 0.00006 0.00000 0.00922 0.00927 1.57258 A6 1.99618 -0.00011 0.00000 -0.00783 -0.00814 1.98804 A7 2.27911 0.00010 0.00000 0.01682 0.01687 2.29599 A8 1.52293 -0.00018 0.00000 0.00402 0.00397 1.52691 A9 1.49559 -0.00008 0.00000 0.00537 0.00533 1.50092 A10 1.45000 0.00008 0.00000 0.01205 0.01210 1.46209 A11 1.42714 0.00008 0.00000 0.01132 0.01127 1.43841 A12 2.11898 0.00020 0.00000 0.02238 0.02245 2.14142 A13 0.83809 0.00027 0.00000 0.01290 0.01299 0.85108 A14 0.84817 0.00019 0.00000 0.01165 0.01171 0.85987 A15 0.74898 0.00014 0.00000 0.01076 0.01081 0.75979 A16 2.11413 -0.00017 0.00000 -0.00735 -0.00764 2.10648 A17 2.06374 0.00002 0.00000 -0.00043 -0.00043 2.06331 A18 1.69210 -0.00011 0.00000 -0.00731 -0.00732 1.68478 A19 2.06231 0.00007 0.00000 0.00058 0.00056 2.06286 A20 1.69268 -0.00011 0.00000 -0.00653 -0.00654 1.68614 A21 1.90569 0.00005 0.00000 0.00369 0.00369 1.90937 A22 1.90518 0.00009 0.00000 0.00413 0.00414 1.90932 A23 0.92528 0.00014 0.00000 0.01194 0.01197 0.93724 A24 2.07893 -0.00006 0.00000 -0.00409 -0.00428 2.07464 A25 2.07683 0.00008 0.00000 -0.00466 -0.00483 2.07201 A26 1.44792 0.00024 0.00000 0.00738 0.00739 1.45532 A27 2.19116 0.00040 0.00000 0.01988 0.02003 2.21120 A28 1.56346 0.00014 0.00000 0.00863 0.00866 1.57212 A29 1.99419 -0.00008 0.00000 -0.00694 -0.00708 1.98711 A30 2.28734 -0.00005 0.00000 0.01383 0.01386 2.30121 A31 1.53219 -0.00021 0.00000 0.00143 0.00138 1.53356 A32 1.50343 -0.00016 0.00000 0.00300 0.00294 1.50637 A33 1.45934 -0.00004 0.00000 0.00601 0.00603 1.46537 A34 1.43775 -0.00012 0.00000 0.00482 0.00475 1.44250 A35 2.12709 0.00009 0.00000 0.01638 0.01646 2.14355 A36 0.83701 0.00017 0.00000 0.01225 0.01234 0.84935 A37 0.84647 0.00017 0.00000 0.01192 0.01200 0.85848 A38 0.74566 0.00022 0.00000 0.01154 0.01164 0.75730 A39 0.83848 0.00026 0.00000 0.01280 0.01288 0.85136 A40 0.84819 0.00019 0.00000 0.01161 0.01167 0.85986 A41 1.45120 -0.00002 0.00000 0.00626 0.00627 1.45747 A42 2.28098 0.00008 0.00000 0.01630 0.01634 2.29733 A43 1.44839 0.00009 0.00000 0.01235 0.01240 1.46079 A44 0.74909 0.00014 0.00000 0.01071 0.01076 0.75985 A45 2.19590 0.00022 0.00000 0.01942 0.01955 2.21545 A46 1.52420 -0.00019 0.00000 0.00363 0.00359 1.52779 A47 1.42537 0.00009 0.00000 0.01162 0.01157 1.43694 A48 1.56437 0.00005 0.00000 0.00897 0.00901 1.57338 A49 1.49740 -0.00009 0.00000 0.00491 0.00487 1.50227 A50 2.11711 0.00021 0.00000 0.02268 0.02274 2.13985 A51 2.08137 0.00005 0.00000 -0.00489 -0.00512 2.07625 A52 2.08080 -0.00003 0.00000 -0.00704 -0.00730 2.07350 A53 1.99589 -0.00011 0.00000 -0.00779 -0.00810 1.98779 A54 0.92490 0.00015 0.00000 0.01203 0.01206 0.93695 A55 1.69190 -0.00010 0.00000 -0.00628 -0.00629 1.68561 A56 1.90871 0.00003 0.00000 0.00294 0.00295 1.91166 A57 1.69138 -0.00010 0.00000 -0.00711 -0.00712 1.68426 A58 1.90808 0.00007 0.00000 0.00350 0.00352 1.91159 A59 2.11412 -0.00016 0.00000 -0.00730 -0.00758 2.10654 A60 2.06412 0.00001 0.00000 -0.00060 -0.00061 2.06352 A61 2.06244 0.00006 0.00000 0.00064 0.00061 2.06305 A62 0.83732 0.00017 0.00000 0.01219 0.01228 0.84959 A63 0.84636 0.00017 0.00000 0.01196 0.01205 0.85841 A64 1.44858 0.00023 0.00000 0.00717 0.00719 1.45577 A65 2.28871 -0.00006 0.00000 0.01368 0.01371 2.30242 A66 1.45716 -0.00002 0.00000 0.00657 0.00659 1.46376 A67 0.74557 0.00023 0.00000 0.01160 0.01171 0.75727 A68 2.19233 0.00039 0.00000 0.01959 0.01975 2.21208 A69 1.53303 -0.00022 0.00000 0.00136 0.00131 1.53434 A70 1.43537 -0.00010 0.00000 0.00545 0.00539 1.44076 A71 1.56461 0.00013 0.00000 0.00834 0.00837 1.57298 A72 1.50489 -0.00017 0.00000 0.00281 0.00275 1.50764 A73 2.12438 0.00012 0.00000 0.01711 0.01720 2.14158 A74 2.07895 -0.00006 0.00000 -0.00410 -0.00429 2.07467 A75 2.07701 0.00008 0.00000 -0.00479 -0.00496 2.07206 A76 1.99406 -0.00008 0.00000 -0.00693 -0.00708 1.98698 D1 -3.12161 0.00022 0.00000 0.00332 0.00329 -3.11832 D2 -0.29660 -0.00007 0.00000 -0.02230 -0.02226 -0.31886 D3 -2.32387 -0.00011 0.00000 -0.02228 -0.02226 -2.34613 D4 0.56429 0.00044 0.00000 0.04564 0.04552 0.60981 D5 -2.89388 0.00015 0.00000 0.02002 0.01997 -2.87391 D6 1.36204 0.00011 0.00000 0.02003 0.01997 1.38201 D7 -0.79834 0.00034 0.00000 0.02596 0.02591 -0.77243 D8 2.02668 0.00005 0.00000 0.00034 0.00035 2.02703 D9 -0.00059 0.00002 0.00000 0.00036 0.00035 -0.00024 D10 -1.20847 0.00019 0.00000 0.02138 0.02132 -1.18715 D11 1.61655 -0.00010 0.00000 -0.00424 -0.00423 1.61232 D12 -0.41072 -0.00013 0.00000 -0.00423 -0.00423 -0.41495 D13 -1.64127 0.00016 0.00000 0.01497 0.01485 -1.62642 D14 1.18375 -0.00013 0.00000 -0.01065 -0.01071 1.17304 D15 -0.84352 -0.00016 0.00000 -0.01063 -0.01071 -0.85422 D16 0.40446 -0.00010 0.00000 -0.00710 -0.00718 0.39728 D17 0.00116 -0.00003 0.00000 -0.00071 -0.00070 0.00046 D18 2.15053 0.00000 0.00000 -0.00203 -0.00205 2.14847 D19 2.55141 -0.00001 0.00000 -0.00091 -0.00096 2.55045 D20 2.14810 0.00006 0.00000 0.00547 0.00552 2.15363 D21 -1.98571 0.00009 0.00000 0.00416 0.00417 -1.98154 D22 -1.70162 -0.00005 0.00000 0.00418 0.00419 -1.69743 D23 -2.10492 0.00002 0.00000 0.01057 0.01067 -2.09425 D24 0.04445 0.00005 0.00000 0.00925 0.00931 0.05376 D25 3.09565 -0.00007 0.00000 0.00028 0.00032 3.09597 D26 2.69234 0.00000 0.00000 0.00667 0.00680 2.69914 D27 -1.44147 0.00003 0.00000 0.00535 0.00544 -1.43603 D28 2.07186 -0.00004 0.00000 -0.00283 -0.00284 2.06902 D29 1.66855 0.00003 0.00000 0.00355 0.00365 1.67220 D30 -2.46526 0.00006 0.00000 0.00224 0.00229 -2.46297 D31 3.12818 -0.00022 0.00000 -0.00600 -0.00594 3.12224 D32 -0.57526 -0.00037 0.00000 -0.03839 -0.03831 -0.61357 D33 0.79768 -0.00029 0.00000 -0.02592 -0.02586 0.77182 D34 1.20665 -0.00019 0.00000 -0.02118 -0.02112 1.18553 D35 1.63861 -0.00012 0.00000 -0.01448 -0.01432 1.62429 D36 0.30291 0.00008 0.00000 0.01978 0.01978 0.32269 D37 2.88266 -0.00007 0.00000 -0.01261 -0.01259 2.87007 D38 -2.02758 0.00001 0.00000 -0.00014 -0.00014 -2.02772 D39 -1.61862 0.00011 0.00000 0.00460 0.00460 -1.61402 D40 -1.18666 0.00018 0.00000 0.01130 0.01140 -1.17525 D41 2.33059 0.00008 0.00000 0.02016 0.02015 2.35074 D42 -1.37284 -0.00006 0.00000 -0.01223 -0.01222 -1.38507 D43 0.00010 0.00002 0.00000 0.00023 0.00023 0.00033 D44 0.40906 0.00012 0.00000 0.00498 0.00497 0.41403 D45 0.84102 0.00018 0.00000 0.01167 0.01177 0.85279 D46 2.69184 -0.00001 0.00000 0.00673 0.00686 2.69870 D47 1.66808 0.00002 0.00000 0.00362 0.00371 1.67179 D48 -0.00019 -0.00003 0.00000 -0.00046 -0.00043 -0.00063 D49 2.14794 0.00006 0.00000 0.00551 0.00556 2.15350 D50 -2.10638 0.00002 0.00000 0.01076 0.01087 -2.09552 D51 -1.44287 0.00003 0.00000 0.00553 0.00562 -1.43726 D52 -2.46663 0.00006 0.00000 0.00241 0.00246 -2.46417 D53 2.14828 0.00001 0.00000 -0.00166 -0.00168 2.14660 D54 -1.98677 0.00010 0.00000 0.00430 0.00431 -1.98246 D55 0.04209 0.00005 0.00000 0.00955 0.00962 0.05171 D56 3.09571 -0.00008 0.00000 0.00023 0.00026 3.09598 D57 2.07196 -0.00005 0.00000 -0.00289 -0.00289 2.06906 D58 0.40368 -0.00010 0.00000 -0.00696 -0.00704 0.39665 D59 2.55182 -0.00001 0.00000 -0.00100 -0.00105 2.55078 D60 -1.70251 -0.00005 0.00000 0.00426 0.00426 -1.69824 D61 -2.69040 -0.00012 0.00000 -0.00752 -0.00764 -2.69804 D62 -1.67019 0.00003 0.00000 -0.00299 -0.00302 -1.67321 D63 0.00116 -0.00003 0.00000 -0.00071 -0.00070 0.00046 D64 -2.14436 -0.00014 0.00000 -0.00763 -0.00768 -2.15204 D65 2.10215 0.00001 0.00000 -0.00847 -0.00853 2.09362 D66 1.44317 -0.00012 0.00000 -0.00496 -0.00507 1.43811 D67 2.46339 0.00003 0.00000 -0.00042 -0.00045 2.46294 D68 -2.14845 -0.00003 0.00000 0.00185 0.00188 -2.14657 D69 1.98922 -0.00014 0.00000 -0.00506 -0.00511 1.98411 D70 -0.04746 0.00001 0.00000 -0.00591 -0.00596 -0.05341 D71 -3.09442 -0.00009 0.00000 -0.00055 -0.00060 -3.09502 D72 -2.07420 0.00007 0.00000 0.00398 0.00401 -2.07019 D73 -0.40286 0.00000 0.00000 0.00625 0.00634 -0.39652 D74 -2.54838 -0.00011 0.00000 -0.00066 -0.00065 -2.54902 D75 1.69814 0.00004 0.00000 -0.00151 -0.00150 1.69664 D76 -0.40364 0.00000 0.00000 0.00639 0.00649 -0.39715 D77 -0.00019 -0.00003 0.00000 -0.00045 -0.00043 -0.00063 D78 -2.15096 -0.00002 0.00000 0.00245 0.00249 -2.14847 D79 -2.54791 -0.00011 0.00000 -0.00072 -0.00071 -2.54863 D80 -2.14447 -0.00015 0.00000 -0.00757 -0.00763 -2.15210 D81 1.98795 -0.00013 0.00000 -0.00467 -0.00471 1.98324 D82 1.69685 0.00005 0.00000 -0.00114 -0.00113 1.69573 D83 2.10030 0.00001 0.00000 -0.00799 -0.00805 2.09225 D84 -0.05047 0.00003 0.00000 -0.00508 -0.00513 -0.05559 D85 -3.09443 -0.00009 0.00000 -0.00053 -0.00058 -3.09501 D86 -2.69099 -0.00012 0.00000 -0.00738 -0.00750 -2.69849 D87 1.44143 -0.00011 0.00000 -0.00447 -0.00458 1.43686 D88 -2.07399 0.00006 0.00000 0.00391 0.00394 -2.07005 D89 -1.67055 0.00002 0.00000 -0.00294 -0.00298 -1.67353 D90 2.46188 0.00004 0.00000 -0.00004 -0.00006 2.46182 D91 0.00010 0.00002 0.00000 0.00023 0.00023 0.00033 D92 -0.79636 0.00033 0.00000 0.02548 0.02543 -0.77093 D93 2.03053 0.00003 0.00000 -0.00048 -0.00047 2.03006 D94 -0.40980 -0.00014 0.00000 -0.00438 -0.00439 -0.41419 D95 -1.20626 0.00018 0.00000 0.02086 0.02081 -1.18545 D96 1.62063 -0.00012 0.00000 -0.00510 -0.00509 1.61554 D97 -0.84275 -0.00017 0.00000 -0.01074 -0.01082 -0.85356 D98 -1.63921 0.00015 0.00000 0.01450 0.01438 -1.62482 D99 1.18768 -0.00015 0.00000 -0.01146 -0.01151 1.17617 D100 -2.32578 -0.00009 0.00000 -0.02169 -0.02167 -2.34745 D101 -3.12224 0.00023 0.00000 0.00355 0.00353 -3.11871 D102 -0.29535 -0.00007 0.00000 -0.02241 -0.02236 -0.31771 D103 1.36123 0.00012 0.00000 0.02015 0.02008 1.38131 D104 0.56477 0.00043 0.00000 0.04539 0.04528 0.61005 D105 -2.89153 0.00014 0.00000 0.01943 0.01939 -2.87214 D106 -0.00059 0.00002 0.00000 0.00036 0.00035 -0.00024 D107 0.40817 0.00012 0.00000 0.00509 0.00509 0.41325 D108 0.84011 0.00019 0.00000 0.01187 0.01197 0.85208 D109 2.33199 0.00007 0.00000 0.01997 0.01996 2.35194 D110 -1.37134 -0.00008 0.00000 -0.01268 -0.01267 -1.38401 D111 0.79573 -0.00028 0.00000 -0.02545 -0.02540 0.77033 D112 1.20448 -0.00017 0.00000 -0.02072 -0.02066 1.18382 D113 1.63642 -0.00011 0.00000 -0.01394 -0.01378 1.62264 D114 3.12830 -0.00022 0.00000 -0.00585 -0.00579 3.12251 D115 -0.57502 -0.00037 0.00000 -0.03849 -0.03842 -0.61344 D116 -2.03146 0.00002 0.00000 0.00069 0.00070 -2.03076 D117 -1.62270 0.00013 0.00000 0.00543 0.00543 -1.61726 D118 -1.19076 0.00020 0.00000 0.01221 0.01232 -1.17844 D119 0.30112 0.00008 0.00000 0.02030 0.02030 0.32143 D120 2.88098 -0.00007 0.00000 -0.01234 -0.01232 2.86866 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.051251 0.001800 NO RMS Displacement 0.009369 0.001200 NO Predicted change in Energy=-4.916359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981483 1.206915 0.238103 2 6 0 1.400126 0.001034 -0.307800 3 1 0 1.302654 2.125621 -0.220194 4 1 0 0.847383 1.274678 1.301677 5 6 0 0.984719 -1.206679 0.238329 6 1 0 1.771191 0.001344 -1.317614 7 1 0 1.312369 -2.123466 -0.219005 8 1 0 0.854610 -1.274352 1.302515 9 6 0 -0.982646 1.205786 -0.237863 10 6 0 -1.400633 -0.000646 0.307406 11 1 0 -1.305936 2.124066 0.219811 12 1 0 -0.847275 1.273814 -1.301270 13 6 0 -0.982992 -1.207893 -0.238098 14 1 0 -1.774558 -0.000800 1.316147 15 1 0 -1.310422 -2.125070 0.218599 16 1 0 -0.851109 -1.275447 -1.302084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388316 0.000000 3 H 1.075735 2.128625 0.000000 4 H 1.074134 2.125584 1.802073 0.000000 5 C 2.413597 1.389024 3.378690 2.703091 0.000000 6 H 2.120683 1.075832 2.436475 3.055402 2.121041 7 H 3.377850 2.128164 4.249098 3.751808 1.075642 8 H 2.702917 2.125397 3.752226 2.549040 1.074244 9 C 2.020977 2.670940 2.463535 2.392474 3.149171 10 C 2.671607 2.867530 3.479530 2.769224 2.673798 11 H 2.464505 3.479714 2.645439 2.555127 4.042439 12 H 2.391339 2.767266 2.552742 3.105994 3.446653 13 C 3.149163 2.673127 4.041882 3.447366 2.024567 14 H 3.196329 3.565925 4.043667 2.915755 3.198351 15 H 4.044174 3.484894 5.008900 4.169828 2.472146 16 H 3.448579 2.772375 4.168506 4.020893 2.397471 6 7 8 9 10 6 H 0.000000 7 H 2.435626 0.000000 8 H 3.054930 1.801544 0.000000 9 C 3.193770 4.043683 3.449545 0.000000 10 C 3.563869 3.484803 2.774652 1.388348 0.000000 11 H 4.042071 5.008953 4.170067 1.075741 2.128625 12 H 2.911325 4.168557 4.021102 1.074146 2.125628 13 C 3.195799 2.471299 2.398893 2.413679 1.389044 14 H 4.416904 4.048644 2.921412 2.120830 1.075815 15 H 4.046965 2.659048 2.566313 3.377929 2.128193 16 H 2.916658 2.563754 3.113425 2.703034 2.125454 11 12 13 14 15 11 H 0.000000 12 H 1.801940 0.000000 13 C 3.378746 2.703262 0.000000 14 H 2.436517 3.055384 2.121162 0.000000 15 H 4.249139 3.751923 1.075638 2.435685 0.000000 16 H 3.752296 2.549265 1.074255 3.054934 1.801473 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 0.977255 -1.206745 -0.256658 2 6 0 1.405712 -0.000716 0.281247 3 1 0 1.307366 -2.125338 0.195472 4 1 0 0.823091 -1.274549 -1.317506 5 6 0 0.979618 1.206850 -0.256913 6 1 0 1.795808 -0.000899 1.283863 7 1 0 1.315528 2.123752 0.194155 8 1 0 0.829383 1.274483 -1.318448 9 6 0 -0.977522 -1.206327 0.256366 10 6 0 -1.406180 -0.000041 -0.280885 11 1 0 -1.309079 -2.124720 -0.195125 12 1 0 -0.822041 -1.274312 1.317022 13 6 0 -0.978732 1.207352 0.256639 14 1 0 -1.799114 -0.000016 -1.282375 15 1 0 -1.315071 2.124415 -0.193772 16 1 0 -0.826777 1.274948 1.317942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874936 4.0397346 2.4743951 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 231.8134403612 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) = -231.619246937 A.U. after 11 cycles Convg = 0.5676D-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 -0.000276623 -0.000257409 0.000149226 2 6 0.002326419 -0.000450916 0.000068772 3 1 -0.000516291 0.000250646 -0.000188106 4 1 0.000153589 0.000229832 0.000053004 5 6 0.000093655 0.000871788 -0.000016268 6 1 0.000013353 0.000023273 -0.000013801 7 1 -0.000889123 -0.000411844 -0.000366348 8 1 -0.000299518 -0.000249865 -0.000046707 9 6 0.000244851 -0.000271535 -0.000195194 10 6 -0.002332853 -0.000454359 -0.000069788 11 1 0.000552559 0.000252702 0.000217397 12 1 -0.000192562 0.000221289 -0.000048188 13 6 -0.000077864 0.000883487 -0.000026619 14 1 0.000056661 0.000024465 0.000041406 15 1 0.000910658 -0.000414538 0.000389234 16 1 0.000233090 -0.000247017 0.000051978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332853 RMS 0.000588813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000433826 RMS 0.000128620 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 --- -0.02428 0.00748 0.01440 0.02482 0.02571 Eigenvalues --- 0.03093 0.03398 0.03443 0.03593 0.04047 Eigenvalues --- 0.04198 0.04639 0.04662 0.05727 0.06001 Eigenvalues --- 0.06057 0.06117 0.06460 0.06505 0.06983 Eigenvalues --- 0.07012 0.07208 0.07793 0.07828 0.08106 Eigenvalues --- 0.08779 0.08894 0.13301 0.26160 0.26273 Eigenvalues --- 0.27803 0.27909 0.28164 0.28250 0.28601 Eigenvalues --- 0.29150 0.33128 0.34328 0.34880 0.35983 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R18 1 0.32497 -0.31457 0.23742 0.23700 -0.22480 R20 R13 R7 R21 R19 1 -0.22466 0.17014 0.16972 -0.16154 -0.16138 RFO step: Lambda0=1.802428577D-07 Lambda=-4.59684102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124942 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62354 0.00031 0.00000 0.00137 0.00137 2.62491 R2 2.03284 0.00016 0.00000 0.00015 0.00015 2.03300 R3 2.02982 0.00000 0.00000 0.00012 0.00012 2.02994 R4 3.81909 0.00004 0.00000 -0.00427 -0.00427 3.81482 R5 5.04861 0.00042 0.00000 0.00174 0.00174 5.05035 R6 4.65724 -0.00014 0.00000 -0.00617 -0.00617 4.65107 R7 4.51898 0.00007 0.00000 -0.00220 -0.00221 4.51677 R8 2.62488 0.00001 0.00000 0.00100 0.00100 2.62587 R9 2.03303 0.00002 0.00000 0.00005 0.00005 2.03308 R10 5.04735 0.00043 0.00000 0.00194 0.00194 5.04928 R11 5.05148 0.00031 0.00000 0.00052 0.00052 5.05200 R12 4.65541 -0.00012 0.00000 -0.00588 -0.00589 4.64952 R13 4.52112 0.00005 0.00000 -0.00244 -0.00244 4.51868 R14 2.03267 0.00025 0.00000 0.00029 0.00029 2.03296 R15 2.03003 0.00004 0.00000 0.00007 0.00006 2.03009 R16 5.05275 0.00029 0.00000 0.00033 0.00033 5.05308 R17 3.82588 0.00003 0.00000 -0.00682 -0.00682 3.81906 R18 4.67168 -0.00023 0.00000 -0.00995 -0.00995 4.66173 R19 4.53056 -0.00011 0.00000 -0.00684 -0.00684 4.52373 R20 4.67008 -0.00022 0.00000 -0.00980 -0.00980 4.66028 R21 4.53325 -0.00013 0.00000 -0.00725 -0.00725 4.52600 R22 2.62360 0.00030 0.00000 0.00136 0.00136 2.62495 R23 2.03286 0.00017 0.00000 0.00015 0.00015 2.03301 R24 2.02984 -0.00001 0.00000 0.00012 0.00012 2.02996 R25 2.62491 0.00001 0.00000 0.00099 0.00099 2.62591 R26 2.03300 0.00002 0.00000 0.00005 0.00005 2.03305 R27 2.03266 0.00025 0.00000 0.00029 0.00029 2.03296 R28 2.03005 0.00003 0.00000 0.00006 0.00006 2.03011 A1 2.07630 -0.00002 0.00000 0.00011 0.00011 2.07641 A2 2.07349 0.00008 0.00000 -0.00025 -0.00025 2.07324 A3 1.45702 0.00014 0.00000 0.00206 0.00206 1.45908 A4 2.21455 0.00017 0.00000 0.00321 0.00321 2.21776 A5 1.57258 0.00009 0.00000 0.00258 0.00259 1.57516 A6 1.98804 -0.00004 0.00000 -0.00099 -0.00099 1.98704 A7 2.29599 -0.00014 0.00000 -0.00147 -0.00147 2.29451 A8 1.52691 -0.00019 0.00000 -0.00177 -0.00177 1.52514 A9 1.50092 -0.00015 0.00000 -0.00157 -0.00157 1.49935 A10 1.46209 0.00000 0.00000 0.00130 0.00130 1.46339 A11 1.43841 -0.00004 0.00000 0.00002 0.00002 1.43843 A12 2.14142 0.00000 0.00000 0.00087 0.00087 2.14229 A13 0.85108 0.00005 0.00000 0.00061 0.00060 0.85168 A14 0.85987 0.00003 0.00000 0.00019 0.00018 0.86006 A15 0.75979 0.00003 0.00000 0.00057 0.00057 0.76036 A16 2.10648 -0.00023 0.00000 -0.00146 -0.00147 2.10501 A17 2.06331 0.00007 0.00000 -0.00016 -0.00016 2.06314 A18 1.68478 -0.00020 0.00000 -0.00211 -0.00211 1.68267 A19 2.06286 0.00009 0.00000 0.00003 0.00003 2.06290 A20 1.68614 -0.00018 0.00000 -0.00259 -0.00259 1.68355 A21 1.90937 0.00004 0.00000 0.00038 0.00038 1.90975 A22 1.90932 0.00006 0.00000 0.00048 0.00048 1.90980 A23 0.93724 -0.00008 0.00000 -0.00022 -0.00022 0.93702 A24 2.07464 -0.00002 0.00000 0.00047 0.00047 2.07511 A25 2.07201 0.00014 0.00000 0.00017 0.00017 2.07218 A26 1.45532 0.00023 0.00000 0.00262 0.00263 1.45795 A27 2.21120 0.00025 0.00000 0.00424 0.00425 2.21544 A28 1.57212 0.00011 0.00000 0.00276 0.00277 1.57488 A29 1.98711 -0.00001 0.00000 -0.00071 -0.00071 1.98640 A30 2.30121 -0.00028 0.00000 -0.00247 -0.00248 2.29873 A31 1.53356 -0.00030 0.00000 -0.00324 -0.00325 1.53032 A32 1.50637 -0.00024 0.00000 -0.00274 -0.00274 1.50363 A33 1.46537 -0.00008 0.00000 -0.00006 -0.00006 1.46532 A34 1.44250 -0.00016 0.00000 -0.00150 -0.00150 1.44100 A35 2.14355 -0.00009 0.00000 -0.00003 -0.00003 2.14352 A36 0.84935 0.00003 0.00000 0.00109 0.00109 0.85044 A37 0.85848 0.00002 0.00000 0.00070 0.00070 0.85918 A38 0.75730 0.00008 0.00000 0.00136 0.00137 0.75867 A39 0.85136 0.00005 0.00000 0.00056 0.00056 0.85192 A40 0.85986 0.00003 0.00000 0.00018 0.00018 0.86003 A41 1.45747 0.00014 0.00000 0.00199 0.00199 1.45946 A42 2.29733 -0.00016 0.00000 -0.00168 -0.00168 2.29565 A43 1.46079 0.00001 0.00000 0.00145 0.00145 1.46224 A44 0.75985 0.00003 0.00000 0.00055 0.00055 0.76040 A45 2.21545 0.00016 0.00000 0.00307 0.00307 2.21853 A46 1.52779 -0.00020 0.00000 -0.00190 -0.00190 1.52589 A47 1.43694 -0.00002 0.00000 0.00020 0.00019 1.43714 A48 1.57338 0.00008 0.00000 0.00247 0.00247 1.57585 A49 1.50227 -0.00016 0.00000 -0.00177 -0.00177 1.50049 A50 2.13985 0.00001 0.00000 0.00104 0.00104 2.14089 A51 2.07625 -0.00002 0.00000 0.00012 0.00012 2.07637 A52 2.07350 0.00008 0.00000 -0.00023 -0.00024 2.07326 A53 1.98779 -0.00004 0.00000 -0.00094 -0.00094 1.98684 A54 0.93695 -0.00008 0.00000 -0.00017 -0.00018 0.93678 A55 1.68561 -0.00017 0.00000 -0.00251 -0.00251 1.68310 A56 1.91166 0.00003 0.00000 0.00006 0.00006 1.91172 A57 1.68426 -0.00019 0.00000 -0.00202 -0.00203 1.68223 A58 1.91159 0.00005 0.00000 0.00017 0.00017 1.91176 A59 2.10654 -0.00022 0.00000 -0.00148 -0.00149 2.10505 A60 2.06352 0.00007 0.00000 -0.00019 -0.00019 2.06333 A61 2.06305 0.00009 0.00000 0.00003 0.00003 2.06308 A62 0.84959 0.00003 0.00000 0.00106 0.00106 0.85066 A63 0.85841 0.00002 0.00000 0.00072 0.00072 0.85913 A64 1.45577 0.00023 0.00000 0.00256 0.00256 1.45833 A65 2.30242 -0.00029 0.00000 -0.00260 -0.00261 2.29981 A66 1.46376 -0.00007 0.00000 0.00019 0.00019 1.46394 A67 0.75727 0.00008 0.00000 0.00138 0.00138 0.75866 A68 2.21208 0.00024 0.00000 0.00413 0.00413 2.21621 A69 1.53434 -0.00031 0.00000 -0.00332 -0.00332 1.53102 A70 1.44076 -0.00015 0.00000 -0.00124 -0.00124 1.43951 A71 1.57298 0.00010 0.00000 0.00264 0.00264 1.57562 A72 1.50764 -0.00025 0.00000 -0.00288 -0.00288 1.50476 A73 2.14158 -0.00007 0.00000 0.00027 0.00027 2.14186 A74 2.07467 -0.00002 0.00000 0.00046 0.00046 2.07513 A75 2.07206 0.00014 0.00000 0.00016 0.00015 2.07221 A76 1.98698 -0.00001 0.00000 -0.00071 -0.00071 1.98627 D1 -3.11832 0.00026 0.00000 0.00467 0.00466 -3.11366 D2 -0.31886 0.00007 0.00000 -0.00052 -0.00052 -0.31937 D3 -2.34613 0.00010 0.00000 0.00035 0.00035 -2.34577 D4 0.60981 0.00023 0.00000 0.00706 0.00706 0.61687 D5 -2.87391 0.00005 0.00000 0.00188 0.00188 -2.87203 D6 1.38201 0.00008 0.00000 0.00275 0.00275 1.38476 D7 -0.77243 0.00017 0.00000 0.00430 0.00430 -0.76813 D8 2.02703 -0.00002 0.00000 -0.00088 -0.00088 2.02615 D9 -0.00024 0.00001 0.00000 -0.00001 -0.00001 -0.00025 D10 -1.18715 0.00009 0.00000 0.00489 0.00489 -1.18226 D11 1.61232 -0.00010 0.00000 -0.00030 -0.00029 1.61202 D12 -0.41495 -0.00007 0.00000 0.00057 0.00058 -0.41438 D13 -1.62642 0.00014 0.00000 0.00430 0.00429 -1.62212 D14 1.17304 -0.00005 0.00000 -0.00089 -0.00089 1.17216 D15 -0.85422 -0.00002 0.00000 -0.00002 -0.00002 -0.85424 D16 0.39728 -0.00001 0.00000 -0.00130 -0.00130 0.39598 D17 0.00046 -0.00002 0.00000 0.00003 0.00003 0.00049 D18 2.14847 0.00001 0.00000 -0.00117 -0.00117 2.14730 D19 2.55045 0.00003 0.00000 0.00022 0.00022 2.55067 D20 2.15363 0.00002 0.00000 0.00155 0.00155 2.15518 D21 -1.98154 0.00005 0.00000 0.00036 0.00036 -1.98119 D22 -1.69743 -0.00007 0.00000 -0.00040 -0.00040 -1.69783 D23 -2.09425 -0.00007 0.00000 0.00093 0.00093 -2.09332 D24 0.05376 -0.00004 0.00000 -0.00027 -0.00027 0.05350 D25 3.09597 -0.00002 0.00000 0.00072 0.00072 3.09669 D26 2.69914 -0.00002 0.00000 0.00205 0.00205 2.70120 D27 -1.43603 0.00001 0.00000 0.00086 0.00086 -1.43517 D28 2.06902 -0.00002 0.00000 0.00030 0.00030 2.06932 D29 1.67220 -0.00003 0.00000 0.00163 0.00163 1.67383 D30 -2.46297 0.00000 0.00000 0.00043 0.00043 -2.46254 D31 3.12224 -0.00035 0.00000 -0.00516 -0.00515 3.11709 D32 -0.61357 -0.00016 0.00000 -0.00551 -0.00551 -0.61908 D33 0.77182 -0.00015 0.00000 -0.00409 -0.00409 0.76774 D34 1.18553 -0.00009 0.00000 -0.00440 -0.00440 1.18113 D35 1.62429 -0.00013 0.00000 -0.00354 -0.00353 1.62076 D36 0.32269 -0.00016 0.00000 0.00006 0.00007 0.32276 D37 2.87007 0.00003 0.00000 -0.00029 -0.00029 2.86978 D38 -2.02772 0.00004 0.00000 0.00113 0.00113 -2.02659 D39 -1.61402 0.00010 0.00000 0.00082 0.00081 -1.61320 D40 -1.17525 0.00006 0.00000 0.00168 0.00169 -1.17357 D41 2.35074 -0.00019 0.00000 -0.00117 -0.00116 2.34958 D42 -1.38507 0.00000 0.00000 -0.00152 -0.00152 -1.38659 D43 0.00033 0.00001 0.00000 -0.00010 -0.00010 0.00023 D44 0.41403 0.00007 0.00000 -0.00041 -0.00041 0.41362 D45 0.85279 0.00003 0.00000 0.00045 0.00046 0.85325 D46 2.69870 -0.00003 0.00000 0.00212 0.00212 2.70083 D47 1.67179 -0.00003 0.00000 0.00171 0.00171 1.67350 D48 -0.00063 -0.00002 0.00000 0.00019 0.00019 -0.00043 D49 2.15350 0.00002 0.00000 0.00158 0.00158 2.15508 D50 -2.09552 -0.00007 0.00000 0.00110 0.00110 -2.09442 D51 -1.43726 0.00001 0.00000 0.00102 0.00102 -1.43624 D52 -2.46417 0.00000 0.00000 0.00060 0.00060 -2.46357 D53 2.14660 0.00002 0.00000 -0.00091 -0.00091 2.14568 D54 -1.98246 0.00005 0.00000 0.00047 0.00047 -1.98199 D55 0.05171 -0.00004 0.00000 0.00000 -0.00001 0.05170 D56 3.09598 -0.00002 0.00000 0.00072 0.00072 3.09670 D57 2.06906 -0.00003 0.00000 0.00031 0.00031 2.06937 D58 0.39665 -0.00001 0.00000 -0.00121 -0.00121 0.39544 D59 2.55078 0.00002 0.00000 0.00018 0.00018 2.55096 D60 -1.69824 -0.00007 0.00000 -0.00030 -0.00030 -1.69854 D61 -2.69804 -0.00005 0.00000 -0.00219 -0.00219 -2.70024 D62 -1.67321 0.00005 0.00000 -0.00111 -0.00111 -1.67432 D63 0.00046 -0.00002 0.00000 0.00003 0.00003 0.00049 D64 -2.15204 -0.00009 0.00000 -0.00200 -0.00200 -2.15405 D65 2.09362 0.00009 0.00000 -0.00034 -0.00034 2.09328 D66 1.43811 -0.00005 0.00000 -0.00114 -0.00115 1.43696 D67 2.46294 0.00005 0.00000 -0.00006 -0.00006 2.46289 D68 -2.14657 -0.00002 0.00000 0.00107 0.00107 -2.14550 D69 1.98411 -0.00009 0.00000 -0.00096 -0.00095 1.98316 D70 -0.05341 0.00009 0.00000 0.00071 0.00071 -0.05270 D71 -3.09502 -0.00006 0.00000 -0.00104 -0.00104 -3.09607 D72 -2.07019 0.00004 0.00000 0.00004 0.00004 -2.07014 D73 -0.39652 -0.00003 0.00000 0.00118 0.00118 -0.39534 D74 -2.54902 -0.00010 0.00000 -0.00085 -0.00085 -2.54987 D75 1.69664 0.00008 0.00000 0.00081 0.00081 1.69745 D76 -0.39715 -0.00003 0.00000 0.00127 0.00127 -0.39588 D77 -0.00063 -0.00002 0.00000 0.00019 0.00019 -0.00043 D78 -2.14847 -0.00001 0.00000 0.00135 0.00135 -2.14712 D79 -2.54863 -0.00011 0.00000 -0.00089 -0.00089 -2.54952 D80 -2.15210 -0.00009 0.00000 -0.00197 -0.00197 -2.15407 D81 1.98324 -0.00009 0.00000 -0.00081 -0.00081 1.98243 D82 1.69573 0.00008 0.00000 0.00096 0.00096 1.69669 D83 2.09225 0.00010 0.00000 -0.00012 -0.00012 2.09213 D84 -0.05559 0.00010 0.00000 0.00104 0.00104 -0.05455 D85 -3.09501 -0.00006 0.00000 -0.00102 -0.00103 -3.09604 D86 -2.69849 -0.00005 0.00000 -0.00210 -0.00211 -2.70059 D87 1.43686 -0.00005 0.00000 -0.00094 -0.00095 1.43591 D88 -2.07005 0.00003 0.00000 0.00003 0.00003 -2.07002 D89 -1.67353 0.00005 0.00000 -0.00105 -0.00105 -1.67458 D90 2.46182 0.00005 0.00000 0.00011 0.00011 2.46193 D91 0.00033 0.00001 0.00000 -0.00010 -0.00010 0.00023 D92 -0.77093 0.00016 0.00000 0.00407 0.00407 -0.76687 D93 2.03006 -0.00003 0.00000 -0.00130 -0.00130 2.02876 D94 -0.41419 -0.00007 0.00000 0.00046 0.00046 -0.41373 D95 -1.18545 0.00008 0.00000 0.00463 0.00463 -1.18082 D96 1.61554 -0.00011 0.00000 -0.00074 -0.00074 1.61481 D97 -0.85356 -0.00002 0.00000 -0.00011 -0.00011 -0.85367 D98 -1.62482 0.00013 0.00000 0.00406 0.00406 -1.62076 D99 1.17617 -0.00006 0.00000 -0.00131 -0.00131 1.17487 D100 -2.34745 0.00011 0.00000 0.00055 0.00055 -2.34690 D101 -3.11871 0.00026 0.00000 0.00473 0.00472 -3.11399 D102 -0.31771 0.00007 0.00000 -0.00065 -0.00065 -0.31836 D103 1.38131 0.00008 0.00000 0.00279 0.00279 1.38411 D104 0.61005 0.00023 0.00000 0.00697 0.00696 0.61701 D105 -2.87214 0.00004 0.00000 0.00160 0.00160 -2.87054 D106 -0.00024 0.00001 0.00000 -0.00001 -0.00001 -0.00025 D107 0.41325 0.00007 0.00000 -0.00030 -0.00031 0.41295 D108 0.85208 0.00004 0.00000 0.00057 0.00057 0.85265 D109 2.35194 -0.00020 0.00000 -0.00128 -0.00128 2.35067 D110 -1.38401 -0.00001 0.00000 -0.00168 -0.00168 -1.38569 D111 0.77033 -0.00014 0.00000 -0.00386 -0.00386 0.76647 D112 1.18382 -0.00008 0.00000 -0.00415 -0.00415 1.17967 D113 1.62264 -0.00012 0.00000 -0.00328 -0.00327 1.61937 D114 3.12251 -0.00035 0.00000 -0.00513 -0.00512 3.11739 D115 -0.61344 -0.00017 0.00000 -0.00553 -0.00552 -0.61897 D116 -2.03076 0.00005 0.00000 0.00155 0.00155 -2.02921 D117 -1.61726 0.00012 0.00000 0.00126 0.00126 -1.61601 D118 -1.17844 0.00008 0.00000 0.00213 0.00213 -1.17631 D119 0.32143 -0.00016 0.00000 0.00028 0.00028 0.32171 D120 2.86866 0.00003 0.00000 -0.00011 -0.00012 2.86854 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008138 0.001800 NO RMS Displacement 0.001250 0.001200 NO Predicted change in Energy=-2.289173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980435 1.207057 0.237444 2 6 0 1.402139 0.000953 -0.307454 3 1 0 1.300110 2.126170 -0.221270 4 1 0 0.847556 1.275780 1.301176 5 6 0 0.983033 -1.206614 0.237512 6 1 0 1.773549 0.001297 -1.317169 7 1 0 1.308113 -2.124238 -0.220335 8 1 0 0.852594 -1.275266 1.301630 9 6 0 -0.981672 1.205907 -0.237263 10 6 0 -1.402584 -0.000743 0.307100 11 1 0 -1.303320 2.124604 0.220916 12 1 0 -0.847673 1.274875 -1.300848 13 6 0 -0.981348 -1.207830 -0.237333 14 1 0 -1.776457 -0.000852 1.315891 15 1 0 -1.306116 -2.125848 0.219942 16 1 0 -0.849393 -1.276347 -1.301281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389040 0.000000 3 H 1.075816 2.129409 0.000000 4 H 1.074200 2.126132 1.801613 0.000000 5 C 2.413672 1.389553 3.379122 2.704074 0.000000 6 H 2.121252 1.075858 2.437258 3.055733 2.121556 7 H 3.378529 2.129054 4.250416 3.753297 1.075795 8 H 2.703842 2.126003 3.753566 2.551051 1.074279 9 C 2.018716 2.671965 2.460420 2.391182 3.147338 10 C 2.672530 2.871263 3.479582 2.771431 2.673974 11 H 2.461241 3.479738 2.640716 2.552201 4.040384 12 H 2.390172 2.769722 2.550130 3.105532 3.446132 13 C 3.147330 2.673403 4.039909 3.446770 2.020958 14 H 3.197272 3.569135 4.043804 2.918124 3.198679 15 H 4.041890 3.483687 5.006669 4.168746 2.466881 16 H 3.447208 2.772830 4.167002 4.020668 2.393853 6 7 8 9 10 6 H 0.000000 7 H 2.436714 0.000000 8 H 3.055467 1.801285 0.000000 9 C 3.195078 4.041444 3.448035 0.000000 10 C 3.567363 3.483575 2.774766 1.389066 0.000000 11 H 4.042433 5.006690 4.168336 1.075821 2.129409 12 H 2.914287 4.167600 4.020823 1.074209 2.126176 13 C 3.196481 2.466115 2.395057 2.413737 1.389570 14 H 4.419904 4.047633 2.921685 2.121377 1.075844 15 H 4.046207 2.651045 2.559993 3.378593 2.129077 16 H 2.917610 2.557771 3.109969 2.703926 2.126047 11 12 13 14 15 11 H 0.000000 12 H 1.801505 0.000000 13 C 3.379168 2.704211 0.000000 14 H 2.437292 3.055723 2.121674 0.000000 15 H 4.250452 3.753383 1.075794 2.436787 0.000000 16 H 3.753612 2.551222 1.074287 3.055475 1.801213 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 0.976111 -1.206789 -0.256776 2 6 0 1.407951 -0.000504 0.279716 3 1 0 1.305171 -2.125764 0.195533 4 1 0 0.822312 -1.275566 -1.317682 5 6 0 0.977653 1.206883 -0.256864 6 1 0 1.799200 -0.000689 1.281911 7 1 0 1.311296 2.124647 0.194496 8 1 0 0.826225 1.275482 -1.318202 9 6 0 -0.976254 -1.206499 0.256530 10 6 0 -1.408346 -0.000031 -0.279411 11 1 0 -1.306473 -2.125334 -0.195229 12 1 0 -0.821277 -1.275413 1.317265 13 6 0 -0.976983 1.207238 0.256625 14 1 0 -1.802038 -0.000081 -1.280634 15 1 0 -1.311106 2.125115 -0.194146 16 1 0 -0.824104 1.275808 1.317765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876156 4.0412463 2.4743110 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 231.8124272913 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) = -231.619284325 A.U. after 9 cycles Convg = 0.6455D-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 0.000060037 -0.000465324 0.000154789 2 6 0.001378524 -0.000272824 0.000161752 3 1 -0.000377726 0.000171230 -0.000182936 4 1 0.000077419 0.000164028 0.000028844 5 6 0.000289313 0.000843216 0.000086067 6 1 0.000014404 0.000010354 0.000012377 7 1 -0.000684938 -0.000266081 -0.000299383 8 1 -0.000188906 -0.000181451 -0.000033804 9 6 -0.000080315 -0.000475990 -0.000190985 10 6 -0.001386106 -0.000274132 -0.000165161 11 1 0.000407972 0.000173019 0.000206913 12 1 -0.000114841 0.000156582 -0.000025317 13 6 -0.000282250 0.000853200 -0.000121594 14 1 0.000046211 0.000009945 0.000010689 15 1 0.000707682 -0.000267618 0.000320897 16 1 0.000133521 -0.000178153 0.000036855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386106 RMS 0.000410993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262758 RMS 0.000091354 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02410 0.01068 0.01439 0.02482 0.02575 Eigenvalues --- 0.02637 0.03215 0.03447 0.03588 0.04049 Eigenvalues --- 0.04120 0.04637 0.04659 0.05678 0.05737 Eigenvalues --- 0.06066 0.06126 0.06256 0.06461 0.06507 Eigenvalues --- 0.07007 0.07204 0.07361 0.07829 0.08099 Eigenvalues --- 0.08767 0.08907 0.12851 0.26152 0.26264 Eigenvalues --- 0.27799 0.27921 0.28122 0.28173 0.28588 Eigenvalues --- 0.29124 0.33135 0.34307 0.34874 0.35993 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R18 1 0.33572 -0.30299 0.24537 0.24488 -0.21557 R20 R13 R7 R21 R19 1 -0.21544 0.17685 0.17642 -0.15272 -0.15269 RFO step: Lambda0=4.302904117D-08 Lambda=-6.04181933D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230614 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00001 0.00000 0.00105 0.00105 2.62596 R2 2.03300 0.00010 0.00000 0.00032 0.00032 2.03332 R3 2.02994 -0.00001 0.00000 0.00008 0.00008 2.03003 R4 3.81482 0.00008 0.00000 -0.00515 -0.00515 3.80967 R5 5.05035 0.00021 0.00000 0.00411 0.00411 5.05446 R6 4.65107 -0.00006 0.00000 -0.01047 -0.01048 4.64059 R7 4.51677 0.00006 0.00000 -0.00203 -0.00203 4.51474 R8 2.62587 -0.00017 0.00000 0.00013 0.00014 2.62601 R9 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R10 5.04928 0.00022 0.00000 0.00455 0.00455 5.05383 R11 5.05200 0.00014 0.00000 0.00252 0.00252 5.05452 R12 4.64952 -0.00005 0.00000 -0.00983 -0.00984 4.63968 R13 4.51868 0.00005 0.00000 -0.00264 -0.00264 4.51604 R14 2.03296 0.00015 0.00000 0.00033 0.00033 2.03329 R15 2.03009 0.00001 0.00000 -0.00012 -0.00012 2.02997 R16 5.05308 0.00013 0.00000 0.00210 0.00210 5.05518 R17 3.81906 0.00007 0.00000 -0.00826 -0.00825 3.81081 R18 4.66173 -0.00015 0.00000 -0.01737 -0.01738 4.64435 R19 4.52373 -0.00004 0.00000 -0.00913 -0.00914 4.51459 R20 4.66028 -0.00014 0.00000 -0.01694 -0.01694 4.64334 R21 4.52600 -0.00006 0.00000 -0.01007 -0.01007 4.51593 R22 2.62495 0.00000 0.00000 0.00102 0.00103 2.62598 R23 2.03301 0.00011 0.00000 0.00031 0.00031 2.03332 R24 2.02996 -0.00001 0.00000 0.00008 0.00008 2.03004 R25 2.62591 -0.00017 0.00000 0.00012 0.00012 2.62603 R26 2.03305 -0.00001 0.00000 -0.00003 -0.00003 2.03302 R27 2.03296 0.00016 0.00000 0.00034 0.00034 2.03329 R28 2.03011 0.00000 0.00000 -0.00012 -0.00012 2.02999 A1 2.07641 -0.00003 0.00000 -0.00007 -0.00006 2.07635 A2 2.07324 0.00007 0.00000 0.00002 0.00001 2.07325 A3 1.45908 0.00013 0.00000 0.00392 0.00393 1.46301 A4 2.21776 0.00012 0.00000 0.00572 0.00573 2.22349 A5 1.57516 0.00007 0.00000 0.00481 0.00481 1.57998 A6 1.98704 -0.00002 0.00000 -0.00126 -0.00126 1.98579 A7 2.29451 -0.00015 0.00000 -0.00404 -0.00405 2.29046 A8 1.52514 -0.00014 0.00000 -0.00362 -0.00362 1.52152 A9 1.49935 -0.00011 0.00000 -0.00395 -0.00395 1.49540 A10 1.46339 -0.00001 0.00000 0.00243 0.00243 1.46582 A11 1.43843 -0.00005 0.00000 -0.00060 -0.00060 1.43783 A12 2.14229 -0.00003 0.00000 0.00102 0.00101 2.14331 A13 0.85168 0.00000 0.00000 0.00058 0.00058 0.85227 A14 0.86006 -0.00001 0.00000 -0.00012 -0.00013 0.85993 A15 0.76036 0.00002 0.00000 0.00093 0.00093 0.76129 A16 2.10501 -0.00018 0.00000 -0.00263 -0.00266 2.10235 A17 2.06314 0.00006 0.00000 -0.00024 -0.00024 2.06291 A18 1.68267 -0.00017 0.00000 -0.00407 -0.00408 1.67860 A19 2.06290 0.00008 0.00000 0.00010 0.00010 2.06299 A20 1.68355 -0.00015 0.00000 -0.00467 -0.00467 1.67887 A21 1.90975 0.00003 0.00000 0.00051 0.00051 1.91026 A22 1.90980 0.00004 0.00000 0.00060 0.00060 1.91040 A23 0.93702 -0.00012 0.00000 -0.00127 -0.00127 0.93575 A24 2.07511 -0.00002 0.00000 0.00089 0.00090 2.07602 A25 2.07218 0.00011 0.00000 0.00095 0.00094 2.07311 A26 1.45795 0.00019 0.00000 0.00479 0.00480 1.46274 A27 2.21544 0.00017 0.00000 0.00733 0.00733 2.22278 A28 1.57488 0.00008 0.00000 0.00489 0.00490 1.57978 A29 1.98640 0.00000 0.00000 -0.00058 -0.00059 1.98581 A30 2.29873 -0.00025 0.00000 -0.00670 -0.00671 2.29202 A31 1.53032 -0.00022 0.00000 -0.00703 -0.00703 1.52329 A32 1.50363 -0.00019 0.00000 -0.00667 -0.00667 1.49696 A33 1.46532 -0.00005 0.00000 -0.00005 -0.00006 1.46526 A34 1.44100 -0.00012 0.00000 -0.00338 -0.00338 1.43762 A35 2.14352 -0.00008 0.00000 -0.00078 -0.00079 2.14273 A36 0.85044 -0.00001 0.00000 0.00139 0.00139 0.85182 A37 0.85918 -0.00002 0.00000 0.00064 0.00063 0.85981 A38 0.75867 0.00005 0.00000 0.00227 0.00227 0.76093 A39 0.85192 -0.00001 0.00000 0.00048 0.00048 0.85240 A40 0.86003 -0.00001 0.00000 -0.00013 -0.00013 0.85990 A41 1.45946 0.00013 0.00000 0.00377 0.00377 1.46323 A42 2.29565 -0.00016 0.00000 -0.00451 -0.00451 2.29114 A43 1.46224 0.00000 0.00000 0.00280 0.00280 1.46504 A44 0.76040 0.00002 0.00000 0.00090 0.00090 0.76130 A45 2.21853 0.00011 0.00000 0.00541 0.00542 2.22395 A46 1.52589 -0.00014 0.00000 -0.00393 -0.00393 1.52196 A47 1.43714 -0.00004 0.00000 -0.00016 -0.00016 1.43697 A48 1.57585 0.00006 0.00000 0.00455 0.00456 1.58041 A49 1.50049 -0.00012 0.00000 -0.00440 -0.00440 1.49609 A50 2.14089 -0.00001 0.00000 0.00146 0.00146 2.14235 A51 2.07637 -0.00002 0.00000 -0.00003 -0.00002 2.07635 A52 2.07326 0.00007 0.00000 0.00002 0.00000 2.07326 A53 1.98684 -0.00002 0.00000 -0.00115 -0.00115 1.98569 A54 0.93678 -0.00012 0.00000 -0.00115 -0.00116 0.93561 A55 1.68310 -0.00015 0.00000 -0.00449 -0.00449 1.67860 A56 1.91172 0.00002 0.00000 -0.00025 -0.00026 1.91146 A57 1.68223 -0.00016 0.00000 -0.00389 -0.00389 1.67834 A58 1.91176 0.00003 0.00000 -0.00015 -0.00015 1.91161 A59 2.10505 -0.00017 0.00000 -0.00269 -0.00272 2.10233 A60 2.06333 0.00006 0.00000 -0.00028 -0.00029 2.06304 A61 2.06308 0.00007 0.00000 0.00007 0.00007 2.06315 A62 0.85066 -0.00002 0.00000 0.00131 0.00131 0.85197 A63 0.85913 -0.00002 0.00000 0.00067 0.00066 0.85979 A64 1.45833 0.00018 0.00000 0.00464 0.00464 1.46297 A65 2.29981 -0.00025 0.00000 -0.00705 -0.00705 2.29276 A66 1.46394 -0.00004 0.00000 0.00049 0.00049 1.46443 A67 0.75866 0.00005 0.00000 0.00229 0.00229 0.76095 A68 2.21621 0.00016 0.00000 0.00705 0.00705 2.22326 A69 1.53102 -0.00023 0.00000 -0.00724 -0.00724 1.52378 A70 1.43951 -0.00011 0.00000 -0.00278 -0.00279 1.43672 A71 1.57562 0.00007 0.00000 0.00461 0.00462 1.58024 A72 1.50476 -0.00019 0.00000 -0.00704 -0.00704 1.49772 A73 2.14186 -0.00006 0.00000 -0.00010 -0.00011 2.14175 A74 2.07513 -0.00001 0.00000 0.00089 0.00090 2.07603 A75 2.07221 0.00011 0.00000 0.00090 0.00089 2.07310 A76 1.98627 -0.00001 0.00000 -0.00056 -0.00057 1.98570 D1 -3.11366 0.00019 0.00000 0.00924 0.00923 -3.10443 D2 -0.31937 0.00007 0.00000 0.00038 0.00038 -0.31900 D3 -2.34577 0.00011 0.00000 0.00240 0.00240 -2.34338 D4 0.61687 0.00014 0.00000 0.01203 0.01203 0.62890 D5 -2.87203 0.00003 0.00000 0.00317 0.00317 -2.86886 D6 1.38476 0.00006 0.00000 0.00519 0.00519 1.38995 D7 -0.76813 0.00009 0.00000 0.00694 0.00693 -0.76120 D8 2.02615 -0.00003 0.00000 -0.00192 -0.00192 2.02423 D9 -0.00025 0.00001 0.00000 0.00010 0.00010 -0.00015 D10 -1.18226 0.00005 0.00000 0.00864 0.00864 -1.17362 D11 1.61202 -0.00006 0.00000 -0.00022 -0.00021 1.61181 D12 -0.41438 -0.00003 0.00000 0.00180 0.00181 -0.41257 D13 -1.62212 0.00010 0.00000 0.00740 0.00738 -1.61474 D14 1.17216 -0.00002 0.00000 -0.00147 -0.00147 1.17069 D15 -0.85424 0.00001 0.00000 0.00055 0.00055 -0.85369 D16 0.39598 0.00000 0.00000 -0.00215 -0.00215 0.39383 D17 0.00049 -0.00001 0.00000 -0.00019 -0.00019 0.00029 D18 2.14730 0.00000 0.00000 -0.00243 -0.00243 2.14487 D19 2.55067 0.00003 0.00000 -0.00021 -0.00021 2.55046 D20 2.15518 0.00001 0.00000 0.00175 0.00175 2.15693 D21 -1.98119 0.00003 0.00000 -0.00049 -0.00049 -1.98168 D22 -1.69783 -0.00005 0.00000 -0.00097 -0.00097 -1.69880 D23 -2.09332 -0.00006 0.00000 0.00099 0.00099 -2.09233 D24 0.05350 -0.00005 0.00000 -0.00125 -0.00125 0.05225 D25 3.09669 0.00001 0.00000 0.00195 0.00196 3.09865 D26 2.70120 -0.00001 0.00000 0.00391 0.00392 2.70511 D27 -1.43517 0.00001 0.00000 0.00167 0.00168 -1.43349 D28 2.06932 -0.00002 0.00000 0.00085 0.00085 2.07017 D29 1.67383 -0.00004 0.00000 0.00281 0.00281 1.67664 D30 -2.46254 -0.00002 0.00000 0.00057 0.00057 -2.46197 D31 3.11709 -0.00026 0.00000 -0.01121 -0.01120 3.10589 D32 -0.61908 -0.00010 0.00000 -0.00916 -0.00915 -0.62823 D33 0.76774 -0.00008 0.00000 -0.00665 -0.00664 0.76109 D34 1.18113 -0.00005 0.00000 -0.00780 -0.00780 1.17333 D35 1.62076 -0.00009 0.00000 -0.00626 -0.00625 1.61451 D36 0.32276 -0.00014 0.00000 -0.00228 -0.00228 0.32048 D37 2.86978 0.00002 0.00000 -0.00023 -0.00023 2.86955 D38 -2.02659 0.00004 0.00000 0.00228 0.00228 -2.02432 D39 -1.61320 0.00007 0.00000 0.00113 0.00112 -1.61208 D40 -1.17357 0.00003 0.00000 0.00267 0.00267 -1.17090 D41 2.34958 -0.00017 0.00000 -0.00468 -0.00467 2.34491 D42 -1.38659 -0.00002 0.00000 -0.00262 -0.00263 -1.38921 D43 0.00023 0.00001 0.00000 -0.00012 -0.00012 0.00011 D44 0.41362 0.00003 0.00000 -0.00127 -0.00128 0.41234 D45 0.85325 -0.00001 0.00000 0.00027 0.00028 0.85353 D46 2.70083 -0.00001 0.00000 0.00412 0.00413 2.70495 D47 1.67350 -0.00004 0.00000 0.00302 0.00303 1.67652 D48 -0.00043 -0.00001 0.00000 0.00023 0.00023 -0.00021 D49 2.15508 0.00001 0.00000 0.00187 0.00187 2.15696 D50 -2.09442 -0.00006 0.00000 0.00146 0.00146 -2.09295 D51 -1.43624 0.00001 0.00000 0.00212 0.00212 -1.43412 D52 -2.46357 -0.00002 0.00000 0.00102 0.00102 -2.46255 D53 2.14568 0.00001 0.00000 -0.00178 -0.00178 2.14390 D54 -1.98199 0.00003 0.00000 -0.00013 -0.00013 -1.98212 D55 0.05170 -0.00004 0.00000 -0.00054 -0.00054 0.05116 D56 3.09670 0.00001 0.00000 0.00199 0.00199 3.09870 D57 2.06937 -0.00003 0.00000 0.00089 0.00089 2.07026 D58 0.39544 0.00000 0.00000 -0.00191 -0.00191 0.39353 D59 2.55096 0.00003 0.00000 -0.00026 -0.00026 2.55070 D60 -1.69854 -0.00005 0.00000 -0.00067 -0.00067 -1.69921 D61 -2.70024 -0.00003 0.00000 -0.00442 -0.00443 -2.70467 D62 -1.67432 0.00005 0.00000 -0.00215 -0.00215 -1.67646 D63 0.00049 -0.00001 0.00000 -0.00019 -0.00019 0.00029 D64 -2.15405 -0.00006 0.00000 -0.00286 -0.00286 -2.15690 D65 2.09328 0.00007 0.00000 -0.00024 -0.00024 2.09304 D66 1.43696 -0.00004 0.00000 -0.00237 -0.00237 1.43459 D67 2.46289 0.00005 0.00000 -0.00009 -0.00009 2.46279 D68 -2.14550 -0.00001 0.00000 0.00186 0.00186 -2.14364 D69 1.98316 -0.00006 0.00000 -0.00081 -0.00080 1.98235 D70 -0.05270 0.00007 0.00000 0.00181 0.00181 -0.05089 D71 -3.09607 -0.00005 0.00000 -0.00242 -0.00243 -3.09850 D72 -2.07014 0.00003 0.00000 -0.00015 -0.00015 -2.07029 D73 -0.39534 -0.00003 0.00000 0.00180 0.00180 -0.39354 D74 -2.54987 -0.00008 0.00000 -0.00086 -0.00086 -2.55073 D75 1.69745 0.00005 0.00000 0.00176 0.00175 1.69921 D76 -0.39588 -0.00003 0.00000 0.00205 0.00205 -0.39383 D77 -0.00043 -0.00001 0.00000 0.00023 0.00023 -0.00021 D78 -2.14712 -0.00001 0.00000 0.00253 0.00253 -2.14459 D79 -2.54952 -0.00008 0.00000 -0.00093 -0.00093 -2.55044 D80 -2.15407 -0.00006 0.00000 -0.00275 -0.00275 -2.15682 D81 1.98243 -0.00006 0.00000 -0.00045 -0.00045 1.98199 D82 1.69669 0.00006 0.00000 0.00213 0.00212 1.69881 D83 2.09213 0.00008 0.00000 0.00031 0.00030 2.09244 D84 -0.05455 0.00008 0.00000 0.00261 0.00261 -0.05194 D85 -3.09604 -0.00006 0.00000 -0.00237 -0.00238 -3.09841 D86 -2.70059 -0.00004 0.00000 -0.00419 -0.00420 -2.70479 D87 1.43591 -0.00003 0.00000 -0.00189 -0.00189 1.43402 D88 -2.07002 0.00003 0.00000 -0.00015 -0.00015 -2.07017 D89 -1.67458 0.00005 0.00000 -0.00197 -0.00197 -1.67655 D90 2.46193 0.00005 0.00000 0.00033 0.00033 2.46225 D91 0.00023 0.00001 0.00000 -0.00012 -0.00012 0.00011 D92 -0.76687 0.00008 0.00000 0.00639 0.00638 -0.76048 D93 2.02876 -0.00004 0.00000 -0.00295 -0.00295 2.02582 D94 -0.41373 -0.00003 0.00000 0.00153 0.00154 -0.41219 D95 -1.18082 0.00005 0.00000 0.00804 0.00804 -1.17279 D96 1.61481 -0.00007 0.00000 -0.00130 -0.00129 1.61351 D97 -0.85367 0.00001 0.00000 0.00031 0.00031 -0.85336 D98 -1.62076 0.00009 0.00000 0.00682 0.00681 -1.61396 D99 1.17487 -0.00003 0.00000 -0.00252 -0.00252 1.17234 D100 -2.34690 0.00012 0.00000 0.00282 0.00282 -2.34408 D101 -3.11399 0.00019 0.00000 0.00933 0.00932 -3.10467 D102 -0.31836 0.00007 0.00000 -0.00001 -0.00001 -0.31837 D103 1.38411 0.00007 0.00000 0.00531 0.00532 1.38942 D104 0.61701 0.00014 0.00000 0.01182 0.01182 0.62883 D105 -2.87054 0.00002 0.00000 0.00248 0.00249 -2.86806 D106 -0.00025 0.00001 0.00000 0.00010 0.00010 -0.00015 D107 0.41295 0.00003 0.00000 -0.00100 -0.00100 0.41195 D108 0.85265 0.00000 0.00000 0.00055 0.00056 0.85320 D109 2.35067 -0.00019 0.00000 -0.00497 -0.00497 2.34570 D110 -1.38569 -0.00003 0.00000 -0.00296 -0.00296 -1.38865 D111 0.76647 -0.00007 0.00000 -0.00610 -0.00609 0.76038 D112 1.17967 -0.00004 0.00000 -0.00720 -0.00719 1.17248 D113 1.61937 -0.00008 0.00000 -0.00565 -0.00563 1.61374 D114 3.11739 -0.00026 0.00000 -0.01117 -0.01116 3.10623 D115 -0.61897 -0.00011 0.00000 -0.00916 -0.00915 -0.62812 D116 -2.02921 0.00005 0.00000 0.00331 0.00331 -2.02590 D117 -1.61601 0.00008 0.00000 0.00221 0.00221 -1.61380 D118 -1.17631 0.00004 0.00000 0.00376 0.00377 -1.17254 D119 0.32171 -0.00014 0.00000 -0.00176 -0.00176 0.31995 D120 2.86854 0.00002 0.00000 0.00025 0.00025 2.86879 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.015837 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-3.030391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979155 1.206617 0.236529 2 6 0 1.406118 0.000778 -0.306272 3 1 0 1.295376 2.126308 -0.223821 4 1 0 0.848079 1.277479 1.300389 5 6 0 0.980968 -1.205764 0.236463 6 1 0 1.778200 0.001139 -1.315717 7 1 0 1.299865 -2.124771 -0.223366 8 1 0 0.849440 -1.276568 1.300242 9 6 0 -0.980559 1.205422 -0.236480 10 6 0 -1.406428 -0.000948 0.306034 11 1 0 -1.298419 2.124731 0.223501 12 1 0 -0.848752 1.276435 -1.300245 13 6 0 -0.979399 -1.206969 -0.236410 14 1 0 -1.780003 -0.001033 1.314916 15 1 0 -1.297735 -2.126385 0.222991 16 1 0 -0.846939 -1.277567 -1.300096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389597 0.000000 3 H 1.075987 2.130009 0.000000 4 H 1.074243 2.126671 1.801055 0.000000 5 C 2.412382 1.389625 3.378374 2.704828 0.000000 6 H 2.121584 1.075837 2.437560 3.055843 2.121663 7 H 3.378241 2.129818 4.251081 3.755163 1.075971 8 H 2.704537 2.126592 3.755155 2.554048 1.074216 9 C 2.015991 2.674372 2.455213 2.389786 3.144055 10 C 2.674706 2.878426 3.479326 2.775954 2.675085 11 H 2.455697 3.479419 2.632085 2.546561 4.035835 12 H 2.389099 2.774837 2.545243 3.105243 3.445382 13 C 3.144043 2.674739 4.035529 3.445854 2.016593 14 H 3.199108 3.574860 4.043667 2.922605 3.199593 15 H 4.036499 3.480771 5.000927 4.165525 2.457684 16 H 3.444853 2.774549 4.163442 4.020431 2.389019 6 7 8 9 10 6 H 0.000000 7 H 2.437525 0.000000 8 H 3.055875 1.801031 0.000000 9 C 3.197781 4.036173 3.445387 0.000000 10 C 3.573784 3.480649 2.775716 1.389609 0.000000 11 H 4.042823 5.000904 4.164313 1.075987 2.130021 12 H 2.920188 4.164664 4.020474 1.074249 2.126697 13 C 3.198247 2.457148 2.389727 2.412391 1.389636 14 H 4.425047 4.045017 2.922529 2.121668 1.075826 15 H 4.044176 2.635672 2.548140 3.378262 2.129835 16 H 2.920050 2.546737 3.104748 2.704509 2.126602 11 12 13 14 15 11 H 0.000000 12 H 1.801003 0.000000 13 C 3.378390 2.704831 0.000000 14 H 2.437618 3.055850 2.121759 0.000000 15 H 4.251117 3.755132 1.075971 2.437623 0.000000 16 H 3.755105 2.554003 1.074224 3.055885 1.800973 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 0.974782 -1.206169 -0.256810 2 6 0 1.412196 -0.000084 0.277049 3 1 0 1.300997 -2.125677 0.196883 4 1 0 0.821749 -1.277107 -1.317728 5 6 0 0.975203 1.206212 -0.256752 6 1 0 1.805097 -0.000230 1.278574 7 1 0 1.303022 2.125404 0.196386 8 1 0 0.821638 1.276941 -1.317580 9 6 0 -0.974719 -1.206106 0.256672 10 6 0 -1.412426 0.000018 -0.276894 11 1 0 -1.301503 -2.125598 -0.196641 12 1 0 -0.820875 -1.277042 1.317479 13 6 0 -0.974954 1.206286 0.256606 14 1 0 -1.806809 -0.000113 -1.277825 15 1 0 -1.303264 2.125518 -0.196095 16 1 0 -0.820541 1.276961 1.317322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920318 4.0406911 2.4741695 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 231.8361553403 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) = -231.619316717 A.U. after 10 cycles Convg = 0.9284D-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 0.000377413 -0.000100939 0.000212517 2 6 -0.000127695 -0.000054498 -0.000059577 3 1 -0.000110174 0.000051571 -0.000072180 4 1 -0.000067756 0.000063743 0.000032684 5 6 0.000510319 0.000215718 0.000273415 6 1 0.000022493 -0.000008723 -0.000004135 7 1 -0.000233365 -0.000090212 -0.000108518 8 1 -0.000045423 -0.000077302 0.000055417 9 6 -0.000377286 -0.000107101 -0.000230442 10 6 0.000121127 -0.000051484 0.000049325 11 1 0.000127095 0.000053514 0.000086551 12 1 0.000036880 0.000060677 -0.000029944 13 6 -0.000515514 0.000221388 -0.000297714 14 1 0.000013407 -0.000010238 0.000018382 15 1 0.000254686 -0.000091242 0.000126091 16 1 0.000013792 -0.000074873 -0.000051871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515514 RMS 0.000175527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094458 RMS 0.000028589 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02386 0.01044 0.01434 0.01947 0.02484 Eigenvalues --- 0.02582 0.03202 0.03455 0.03580 0.04060 Eigenvalues --- 0.04152 0.04637 0.04664 0.05186 0.05749 Eigenvalues --- 0.06078 0.06138 0.06149 0.06460 0.06506 Eigenvalues --- 0.06997 0.07197 0.07298 0.07837 0.08084 Eigenvalues --- 0.08744 0.08930 0.12767 0.26147 0.26256 Eigenvalues --- 0.27798 0.27958 0.28049 0.28199 0.28595 Eigenvalues --- 0.29101 0.33146 0.34295 0.34857 0.35981 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R18 1 -0.33598 0.30275 -0.24601 -0.24546 0.21356 R20 R13 R7 R19 R21 1 0.21349 -0.17676 -0.17629 0.15175 0.15162 RFO step: Lambda0=2.419989746D-08 Lambda=-4.98805822D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041844 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 0.00000 0.00000 -0.00017 -0.00017 2.62579 R2 2.03332 0.00003 0.00000 0.00002 0.00002 2.03334 R3 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R4 3.80967 0.00006 0.00000 0.00426 0.00426 3.81393 R5 5.05446 0.00003 0.00000 0.00305 0.00305 5.05751 R6 4.64059 0.00000 0.00000 0.00181 0.00181 4.64240 R7 4.51474 0.00005 0.00000 0.00287 0.00287 4.51761 R8 2.62601 -0.00004 0.00000 -0.00018 -0.00018 2.62583 R9 2.03304 0.00001 0.00000 0.00003 0.00003 2.03307 R10 5.05383 0.00003 0.00000 0.00314 0.00314 5.05698 R11 5.05452 0.00002 0.00000 0.00291 0.00291 5.05744 R12 4.63968 0.00001 0.00000 0.00194 0.00194 4.64162 R13 4.51604 0.00004 0.00000 0.00268 0.00268 4.51872 R14 2.03329 0.00005 0.00000 0.00000 0.00001 2.03330 R15 2.02997 0.00002 0.00000 0.00000 0.00000 2.02998 R16 5.05518 0.00002 0.00000 0.00282 0.00282 5.05800 R17 3.81081 0.00008 0.00000 0.00395 0.00395 3.81476 R18 4.64435 -0.00003 0.00000 0.00058 0.00058 4.64493 R19 4.51459 0.00007 0.00000 0.00277 0.00277 4.51736 R20 4.64334 -0.00002 0.00000 0.00074 0.00074 4.64408 R21 4.51593 0.00006 0.00000 0.00257 0.00257 4.51850 R22 2.62598 0.00000 0.00000 -0.00017 -0.00017 2.62581 R23 2.03332 0.00004 0.00000 0.00002 0.00002 2.03334 R24 2.03004 0.00001 0.00000 0.00000 0.00000 2.03004 R25 2.62603 -0.00004 0.00000 -0.00019 -0.00019 2.62584 R26 2.03302 0.00001 0.00000 0.00004 0.00004 2.03305 R27 2.03329 0.00005 0.00000 0.00000 0.00000 2.03330 R28 2.02999 0.00001 0.00000 0.00000 0.00000 2.02999 A1 2.07635 0.00002 0.00000 0.00030 0.00030 2.07665 A2 2.07325 0.00003 0.00000 0.00058 0.00058 2.07382 A3 1.46301 -0.00001 0.00000 -0.00008 -0.00008 1.46293 A4 2.22349 0.00000 0.00000 -0.00029 -0.00029 2.22320 A5 1.57998 0.00000 0.00000 0.00017 0.00017 1.58015 A6 1.98579 0.00000 0.00000 0.00026 0.00026 1.98605 A7 2.29046 -0.00004 0.00000 -0.00153 -0.00153 2.28893 A8 1.52152 -0.00005 0.00000 -0.00081 -0.00081 1.52071 A9 1.49540 -0.00004 0.00000 -0.00120 -0.00120 1.49419 A10 1.46582 0.00000 0.00000 -0.00016 -0.00016 1.46566 A11 1.43783 -0.00003 0.00000 -0.00087 -0.00087 1.43696 A12 2.14331 -0.00002 0.00000 -0.00101 -0.00101 2.14230 A13 0.85227 0.00001 0.00000 -0.00043 -0.00043 0.85184 A14 0.85993 0.00000 0.00000 -0.00046 -0.00046 0.85947 A15 0.76129 0.00000 0.00000 -0.00032 -0.00032 0.76097 A16 2.10235 0.00000 0.00000 0.00032 0.00032 2.10267 A17 2.06291 0.00000 0.00000 -0.00009 -0.00009 2.06282 A18 1.67860 0.00000 0.00000 0.00008 0.00008 1.67868 A19 2.06299 0.00000 0.00000 -0.00012 -0.00012 2.06287 A20 1.67887 0.00001 0.00000 -0.00001 -0.00001 1.67887 A21 1.91026 -0.00001 0.00000 -0.00017 -0.00017 1.91009 A22 1.91040 -0.00001 0.00000 -0.00024 -0.00024 1.91016 A23 0.93575 -0.00001 0.00000 -0.00059 -0.00059 0.93516 A24 2.07602 0.00003 0.00000 0.00044 0.00043 2.07645 A25 2.07311 0.00003 0.00000 0.00064 0.00064 2.07375 A26 1.46274 0.00000 0.00000 0.00000 0.00000 1.46275 A27 2.22278 0.00001 0.00000 -0.00009 -0.00009 2.22269 A28 1.57978 0.00000 0.00000 0.00016 0.00016 1.57994 A29 1.98581 -0.00001 0.00000 0.00032 0.00032 1.98612 A30 2.29202 -0.00008 0.00000 -0.00208 -0.00208 2.28994 A31 1.52329 -0.00008 0.00000 -0.00145 -0.00145 1.52184 A32 1.49696 -0.00007 0.00000 -0.00172 -0.00172 1.49524 A33 1.46526 0.00000 0.00000 -0.00013 -0.00013 1.46513 A34 1.43762 -0.00003 0.00000 -0.00088 -0.00088 1.43674 A35 2.14273 -0.00002 0.00000 -0.00091 -0.00091 2.14182 A36 0.85182 0.00001 0.00000 -0.00028 -0.00028 0.85154 A37 0.85981 0.00000 0.00000 -0.00041 -0.00041 0.85940 A38 0.76093 0.00001 0.00000 -0.00019 -0.00019 0.76075 A39 0.85240 0.00001 0.00000 -0.00045 -0.00045 0.85195 A40 0.85990 0.00000 0.00000 -0.00045 -0.00045 0.85945 A41 1.46323 -0.00001 0.00000 -0.00011 -0.00011 1.46312 A42 2.29114 -0.00005 0.00000 -0.00164 -0.00164 2.28950 A43 1.46504 0.00000 0.00000 -0.00006 -0.00006 1.46498 A44 0.76130 0.00000 0.00000 -0.00033 -0.00033 0.76097 A45 2.22395 0.00000 0.00000 -0.00036 -0.00036 2.22359 A46 1.52196 -0.00005 0.00000 -0.00087 -0.00087 1.52108 A47 1.43697 -0.00002 0.00000 -0.00075 -0.00075 1.43622 A48 1.58041 -0.00001 0.00000 0.00012 0.00012 1.58052 A49 1.49609 -0.00005 0.00000 -0.00131 -0.00131 1.49478 A50 2.14235 -0.00001 0.00000 -0.00087 -0.00087 2.14148 A51 2.07635 0.00002 0.00000 0.00032 0.00032 2.07667 A52 2.07326 0.00003 0.00000 0.00056 0.00056 2.07382 A53 1.98569 -0.00001 0.00000 0.00028 0.00028 1.98597 A54 0.93561 -0.00001 0.00000 -0.00056 -0.00056 0.93505 A55 1.67860 0.00001 0.00000 0.00003 0.00003 1.67863 A56 1.91146 -0.00001 0.00000 -0.00037 -0.00037 1.91109 A57 1.67834 0.00000 0.00000 0.00012 0.00012 1.67845 A58 1.91161 -0.00001 0.00000 -0.00045 -0.00045 1.91116 A59 2.10233 0.00000 0.00000 0.00029 0.00029 2.10263 A60 2.06304 0.00000 0.00000 -0.00009 -0.00009 2.06294 A61 2.06315 0.00000 0.00000 -0.00014 -0.00014 2.06301 A62 0.85197 0.00001 0.00000 -0.00031 -0.00031 0.85166 A63 0.85979 0.00000 0.00000 -0.00040 -0.00040 0.85939 A64 1.46297 0.00000 0.00000 -0.00003 -0.00003 1.46295 A65 2.29276 -0.00009 0.00000 -0.00219 -0.00219 2.29057 A66 1.46443 0.00001 0.00000 -0.00001 -0.00001 1.46442 A67 0.76095 0.00001 0.00000 -0.00019 -0.00019 0.76076 A68 2.22326 0.00001 0.00000 -0.00016 -0.00016 2.22310 A69 1.52378 -0.00009 0.00000 -0.00152 -0.00152 1.52226 A70 1.43672 -0.00002 0.00000 -0.00074 -0.00074 1.43598 A71 1.58024 -0.00001 0.00000 0.00010 0.00010 1.58034 A72 1.49772 -0.00008 0.00000 -0.00184 -0.00184 1.49587 A73 2.14175 -0.00001 0.00000 -0.00076 -0.00076 2.14099 A74 2.07603 0.00003 0.00000 0.00044 0.00044 2.07647 A75 2.07310 0.00003 0.00000 0.00063 0.00063 2.07373 A76 1.98570 -0.00001 0.00000 0.00034 0.00033 1.98603 D1 -3.10443 0.00003 0.00000 0.00125 0.00125 -3.10318 D2 -0.31900 0.00005 0.00000 0.00157 0.00157 -0.31743 D3 -2.34338 0.00005 0.00000 0.00184 0.00184 -2.34154 D4 0.62890 -0.00004 0.00000 -0.00090 -0.00090 0.62800 D5 -2.86886 -0.00002 0.00000 -0.00058 -0.00058 -2.86944 D6 1.38995 -0.00001 0.00000 -0.00031 -0.00031 1.38964 D7 -0.76120 -0.00002 0.00000 -0.00054 -0.00054 -0.76174 D8 2.02423 0.00000 0.00000 -0.00022 -0.00022 2.02401 D9 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D10 -1.17362 -0.00002 0.00000 0.00007 0.00007 -1.17355 D11 1.61181 0.00000 0.00000 0.00039 0.00039 1.61220 D12 -0.41257 0.00000 0.00000 0.00066 0.00066 -0.41191 D13 -1.61474 -0.00002 0.00000 -0.00004 -0.00004 -1.61478 D14 1.17069 -0.00001 0.00000 0.00028 0.00028 1.17097 D15 -0.85369 0.00000 0.00000 0.00055 0.00055 -0.85314 D16 0.39383 0.00001 0.00000 0.00007 0.00007 0.39389 D17 0.00029 -0.00001 0.00000 -0.00010 -0.00010 0.00019 D18 2.14487 0.00000 0.00000 -0.00037 -0.00037 2.14450 D19 2.55046 0.00000 0.00000 -0.00028 -0.00028 2.55018 D20 2.15693 -0.00001 0.00000 -0.00045 -0.00045 2.15648 D21 -1.98168 -0.00001 0.00000 -0.00072 -0.00072 -1.98240 D22 -1.69880 -0.00002 0.00000 -0.00057 -0.00057 -1.69937 D23 -2.09233 -0.00003 0.00000 -0.00074 -0.00074 -2.09307 D24 0.05225 -0.00003 0.00000 -0.00101 -0.00101 0.05124 D25 3.09865 0.00001 0.00000 0.00044 0.00044 3.09908 D26 2.70511 0.00000 0.00000 0.00027 0.00027 2.70538 D27 -1.43349 0.00000 0.00000 0.00000 0.00000 -1.43350 D28 2.07017 0.00001 0.00000 0.00046 0.00046 2.07063 D29 1.67664 0.00000 0.00000 0.00029 0.00029 1.67693 D30 -2.46197 0.00000 0.00000 0.00002 0.00002 -2.46195 D31 3.10589 -0.00007 0.00000 -0.00176 -0.00176 3.10413 D32 -0.62823 0.00003 0.00000 0.00086 0.00086 -0.62737 D33 0.76109 0.00002 0.00000 0.00057 0.00057 0.76167 D34 1.17333 0.00002 0.00000 0.00009 0.00009 1.17342 D35 1.61451 0.00002 0.00000 0.00014 0.00014 1.61465 D36 0.32048 -0.00008 0.00000 -0.00209 -0.00209 0.31839 D37 2.86955 0.00001 0.00000 0.00053 0.00053 2.87008 D38 -2.02432 0.00001 0.00000 0.00025 0.00025 -2.02407 D39 -1.61208 0.00001 0.00000 -0.00023 -0.00023 -1.61232 D40 -1.17090 0.00000 0.00000 -0.00019 -0.00019 -1.17109 D41 2.34491 -0.00009 0.00000 -0.00234 -0.00234 2.34256 D42 -1.38921 0.00001 0.00000 0.00028 0.00028 -1.38894 D43 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D44 0.41234 0.00000 0.00000 -0.00049 -0.00049 0.41185 D45 0.85353 0.00000 0.00000 -0.00044 -0.00044 0.85308 D46 2.70495 0.00000 0.00000 0.00034 0.00034 2.70529 D47 1.67652 0.00000 0.00000 0.00036 0.00036 1.67688 D48 -0.00021 -0.00001 0.00000 0.00001 0.00001 -0.00019 D49 2.15696 -0.00001 0.00000 -0.00039 -0.00039 2.15656 D50 -2.09295 -0.00003 0.00000 -0.00059 -0.00059 -2.09354 D51 -1.43412 0.00000 0.00000 0.00014 0.00014 -1.43398 D52 -2.46255 0.00000 0.00000 0.00016 0.00016 -2.46239 D53 2.14390 0.00000 0.00000 -0.00019 -0.00019 2.14372 D54 -1.98212 -0.00001 0.00000 -0.00059 -0.00059 -1.98271 D55 0.05116 -0.00003 0.00000 -0.00079 -0.00079 0.05037 D56 3.09870 0.00001 0.00000 0.00046 0.00046 3.09916 D57 2.07026 0.00001 0.00000 0.00048 0.00048 2.07074 D58 0.39353 0.00001 0.00000 0.00014 0.00014 0.39367 D59 2.55070 0.00000 0.00000 -0.00027 -0.00027 2.55043 D60 -1.69921 -0.00002 0.00000 -0.00047 -0.00047 -1.69968 D61 -2.70467 -0.00001 0.00000 -0.00042 -0.00042 -2.70508 D62 -1.67646 0.00000 0.00000 -0.00034 -0.00034 -1.67680 D63 0.00029 -0.00001 0.00000 -0.00010 -0.00010 0.00019 D64 -2.15690 0.00000 0.00000 0.00030 0.00030 -2.15661 D65 2.09304 0.00003 0.00000 0.00055 0.00055 2.09358 D66 1.43459 -0.00001 0.00000 -0.00027 -0.00027 1.43432 D67 2.46279 0.00000 0.00000 -0.00019 -0.00019 2.46260 D68 -2.14364 0.00000 0.00000 0.00005 0.00005 -2.14359 D69 1.98235 0.00000 0.00000 0.00045 0.00044 1.98280 D70 -0.05089 0.00003 0.00000 0.00069 0.00069 -0.05020 D71 -3.09850 -0.00002 0.00000 -0.00045 -0.00045 -3.09895 D72 -2.07029 -0.00001 0.00000 -0.00037 -0.00037 -2.07066 D73 -0.39354 -0.00001 0.00000 -0.00014 -0.00013 -0.39367 D74 -2.55073 -0.00001 0.00000 0.00026 0.00026 -2.55047 D75 1.69921 0.00002 0.00000 0.00051 0.00051 1.69972 D76 -0.39383 -0.00001 0.00000 -0.00007 -0.00007 -0.39390 D77 -0.00021 -0.00001 0.00000 0.00001 0.00001 -0.00019 D78 -2.14459 0.00000 0.00000 0.00022 0.00022 -2.14436 D79 -2.55044 -0.00001 0.00000 0.00026 0.00026 -2.55019 D80 -2.15682 -0.00001 0.00000 0.00034 0.00034 -2.15648 D81 1.98199 0.00000 0.00000 0.00055 0.00054 1.98253 D82 1.69881 0.00002 0.00000 0.00061 0.00061 1.69942 D83 2.09244 0.00003 0.00000 0.00069 0.00069 2.09312 D84 -0.05194 0.00003 0.00000 0.00090 0.00090 -0.05105 D85 -3.09841 -0.00002 0.00000 -0.00043 -0.00043 -3.09885 D86 -2.70479 -0.00001 0.00000 -0.00035 -0.00035 -2.70514 D87 1.43402 -0.00001 0.00000 -0.00015 -0.00015 1.43387 D88 -2.07017 -0.00001 0.00000 -0.00036 -0.00036 -2.07053 D89 -1.67655 0.00000 0.00000 -0.00028 -0.00028 -1.67683 D90 2.46225 0.00000 0.00000 -0.00007 -0.00007 2.46218 D91 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D92 -0.76048 -0.00003 0.00000 -0.00068 -0.00068 -0.76116 D93 2.02582 -0.00001 0.00000 -0.00051 -0.00051 2.02531 D94 -0.41219 0.00000 0.00000 0.00059 0.00059 -0.41160 D95 -1.17279 -0.00003 0.00000 -0.00008 -0.00008 -1.17287 D96 1.61351 -0.00001 0.00000 0.00009 0.00009 1.61360 D97 -0.85336 0.00000 0.00000 0.00048 0.00048 -0.85289 D98 -1.61396 -0.00003 0.00000 -0.00019 -0.00019 -1.61415 D99 1.17234 -0.00001 0.00000 -0.00002 -0.00002 1.17232 D100 -2.34408 0.00006 0.00000 0.00192 0.00192 -2.34216 D101 -3.10467 0.00003 0.00000 0.00125 0.00125 -3.10342 D102 -0.31837 0.00005 0.00000 0.00142 0.00142 -0.31695 D103 1.38942 -0.00001 0.00000 -0.00026 -0.00026 1.38916 D104 0.62883 -0.00004 0.00000 -0.00093 -0.00093 0.62790 D105 -2.86806 -0.00002 0.00000 -0.00076 -0.00076 -2.86882 D106 -0.00015 0.00000 0.00000 0.00005 0.00005 -0.00010 D107 0.41195 0.00000 0.00000 -0.00041 -0.00041 0.41153 D108 0.85320 0.00000 0.00000 -0.00037 -0.00037 0.85283 D109 2.34570 -0.00009 0.00000 -0.00244 -0.00244 2.34326 D110 -1.38865 0.00000 0.00000 0.00021 0.00021 -1.38844 D111 0.76038 0.00003 0.00000 0.00071 0.00071 0.76109 D112 1.17248 0.00003 0.00000 0.00025 0.00025 1.17273 D113 1.61374 0.00003 0.00000 0.00029 0.00029 1.61403 D114 3.10623 -0.00007 0.00000 -0.00178 -0.00178 3.10445 D115 -0.62812 0.00003 0.00000 0.00087 0.00087 -0.62724 D116 -2.02590 0.00001 0.00000 0.00053 0.00053 -2.02536 D117 -1.61380 0.00001 0.00000 0.00007 0.00007 -1.61373 D118 -1.17254 0.00001 0.00000 0.00011 0.00011 -1.17243 D119 0.31995 -0.00008 0.00000 -0.00196 -0.00196 0.31800 D120 2.86879 0.00001 0.00000 0.00069 0.00069 2.86948 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.482680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980230 1.206680 0.236784 2 6 0 1.406861 0.000774 -0.305904 3 1 0 1.295355 2.126409 -0.224262 4 1 0 0.848446 1.278066 1.300523 5 6 0 0.981944 -1.205762 0.236776 6 1 0 1.778964 0.001076 -1.315360 7 1 0 1.299207 -2.124922 -0.223886 8 1 0 0.849723 -1.277099 1.300436 9 6 0 -0.981671 1.205474 -0.236766 10 6 0 -1.407146 -0.000951 0.305702 11 1 0 -1.298358 2.124838 0.223936 12 1 0 -0.849276 1.276973 -1.300426 13 6 0 -0.980415 -1.206956 -0.236760 14 1 0 -1.780478 -0.001103 1.314695 15 1 0 -1.297030 -2.126535 0.223511 16 1 0 -0.847390 -1.278058 -1.300342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389508 0.000000 3 H 1.075997 2.130123 0.000000 4 H 1.074245 2.126948 1.801217 0.000000 5 C 2.412442 1.389527 3.378483 2.705324 0.000000 6 H 2.121464 1.075854 2.437501 3.056045 2.121515 7 H 3.378392 2.130000 4.251332 3.755972 1.075974 8 H 2.705096 2.126897 3.755950 2.555165 1.074217 9 C 2.018244 2.676036 2.456242 2.391204 3.145487 10 C 2.676319 2.879706 3.479947 2.777274 2.676578 11 H 2.456653 3.480028 2.632153 2.546534 4.036439 12 H 2.390617 2.776313 2.545410 3.105994 3.446786 13 C 3.145474 2.676281 4.036162 3.447217 2.018685 14 H 3.200333 3.575678 4.044185 2.923647 3.200638 15 H 4.036881 3.480912 5.000849 4.165852 2.457991 16 H 3.446283 2.775962 4.164096 4.021707 2.390486 6 7 8 9 10 6 H 0.000000 7 H 2.437489 0.000000 8 H 3.056078 1.801220 0.000000 9 C 3.199226 4.036596 3.446762 0.000000 10 C 3.574793 3.480813 2.776960 1.389519 0.000000 11 H 4.043478 5.000835 4.164887 1.075996 2.130141 12 H 2.921606 4.165069 4.021737 1.074250 2.126960 13 C 3.199514 2.457539 2.391087 2.412431 1.389537 14 H 4.425700 4.045033 2.923410 2.121544 1.075845 15 H 4.044329 2.634504 2.547520 3.378400 2.130020 16 H 2.921326 2.546333 3.105517 2.705024 2.126901 11 12 13 14 15 11 H 0.000000 12 H 1.801175 0.000000 13 C 3.378488 2.705270 0.000000 14 H 2.437584 3.056055 2.121602 0.000000 15 H 4.251373 3.755893 1.075973 2.437594 0.000000 16 H 3.755862 2.555031 1.074224 3.056090 1.801171 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 0.975943 -1.206222 -0.256743 2 6 0 1.412838 -0.000071 0.277165 3 1 0 1.300912 -2.125770 0.197785 4 1 0 0.822583 -1.277684 -1.317580 5 6 0 0.976274 1.206220 -0.256743 6 1 0 1.805405 -0.000159 1.278840 7 1 0 1.302318 2.125562 0.197378 8 1 0 0.822396 1.277481 -1.317491 9 6 0 -0.975916 -1.206141 0.256631 10 6 0 -1.413033 0.000040 -0.277054 11 1 0 -1.301385 -2.125687 -0.197541 12 1 0 -0.821863 -1.277563 1.317376 13 6 0 -0.976043 1.206290 0.256626 14 1 0 -1.806818 -0.000024 -1.278241 15 1 0 -1.302486 2.125686 -0.197097 16 1 0 -0.821444 1.277468 1.317281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914459 4.0357183 2.4722180 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 231.7798829781 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) = -231.619320386 A.U. after 8 cycles Convg = 0.3033D-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 0.000206558 -0.000068941 0.000142391 2 6 -0.000239057 -0.000052273 -0.000057506 3 1 -0.000057683 0.000022641 -0.000038755 4 1 -0.000066488 0.000033943 0.000015996 5 6 0.000304592 0.000172072 0.000178613 6 1 0.000008337 -0.000006216 0.000002003 7 1 -0.000136847 -0.000055320 -0.000063699 8 1 -0.000042261 -0.000046333 0.000037186 9 6 -0.000206251 -0.000073952 -0.000156586 10 6 0.000236263 -0.000050487 0.000045475 11 1 0.000072632 0.000024306 0.000051704 12 1 0.000039267 0.000032500 -0.000013590 13 6 -0.000309635 0.000176317 -0.000197622 14 1 0.000020452 -0.000007047 0.000009253 15 1 0.000155398 -0.000056416 0.000079173 16 1 0.000014722 -0.000044793 -0.000034036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309635 RMS 0.000118625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060142 RMS 0.000018843 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02363 0.00828 0.01422 0.01595 0.02486 Eigenvalues --- 0.02582 0.03201 0.03456 0.03579 0.04065 Eigenvalues --- 0.04160 0.04640 0.04667 0.04721 0.05740 Eigenvalues --- 0.06075 0.06090 0.06137 0.06456 0.06503 Eigenvalues --- 0.06993 0.07197 0.07277 0.07834 0.08085 Eigenvalues --- 0.08744 0.08926 0.12687 0.26157 0.26268 Eigenvalues --- 0.27803 0.27974 0.27999 0.28214 0.28606 Eigenvalues --- 0.29107 0.33152 0.34294 0.34861 0.35990 Eigenvalues --- 0.36485 0.36490 Eigenvectors required to have negative eigenvalues: R4 R17 R6 R12 R20 1 -0.32259 0.31637 -0.23857 -0.23788 0.21958 R18 R13 R7 R19 R21 1 0.21951 -0.16772 -0.16710 0.16006 0.15968 RFO step: Lambda0=3.032291307D-08 Lambda=-3.08025600D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038046 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62579 -0.00001 0.00000 -0.00040 -0.00040 2.62539 R2 2.03334 0.00002 0.00000 0.00002 0.00002 2.03336 R3 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R4 3.81393 0.00002 0.00000 0.00461 0.00461 3.81853 R5 5.05751 -0.00002 0.00000 0.00222 0.00222 5.05973 R6 4.64240 -0.00001 0.00000 0.00211 0.00211 4.64451 R7 4.51761 0.00002 0.00000 0.00304 0.00304 4.52066 R8 2.62583 -0.00005 0.00000 -0.00039 -0.00039 2.62544 R9 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R10 5.05698 -0.00002 0.00000 0.00235 0.00235 5.05933 R11 5.05744 -0.00003 0.00000 0.00198 0.00198 5.05942 R12 4.64162 0.00000 0.00000 0.00230 0.00230 4.64392 R13 4.51872 0.00001 0.00000 0.00277 0.00277 4.52149 R14 2.03330 0.00003 0.00000 0.00004 0.00004 2.03334 R15 2.02998 0.00002 0.00000 0.00001 0.00001 2.02999 R16 5.05800 -0.00003 0.00000 0.00184 0.00184 5.05984 R17 3.81476 0.00004 0.00000 0.00401 0.00401 3.81877 R18 4.64493 -0.00002 0.00000 0.00060 0.00060 4.64553 R19 4.51736 0.00004 0.00000 0.00319 0.00319 4.52055 R20 4.64408 -0.00001 0.00000 0.00084 0.00084 4.64491 R21 4.51850 0.00003 0.00000 0.00290 0.00290 4.52140 R22 2.62581 -0.00002 0.00000 -0.00041 -0.00041 2.62540 R23 2.03334 0.00002 0.00000 0.00002 0.00002 2.03336 R24 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R25 2.62584 -0.00006 0.00000 -0.00039 -0.00039 2.62545 R26 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R27 2.03330 0.00004 0.00000 0.00004 0.00004 2.03334 R28 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 A1 2.07665 0.00001 0.00000 0.00025 0.00025 2.07690 A2 2.07382 0.00001 0.00000 0.00082 0.00081 2.07464 A3 1.46293 -0.00001 0.00000 -0.00050 -0.00050 1.46243 A4 2.22320 -0.00001 0.00000 -0.00080 -0.00080 2.22240 A5 1.58015 -0.00001 0.00000 -0.00030 -0.00030 1.57985 A6 1.98605 0.00000 0.00000 0.00041 0.00041 1.98646 A7 2.28893 -0.00002 0.00000 -0.00140 -0.00140 2.28752 A8 1.52071 -0.00002 0.00000 -0.00068 -0.00067 1.52004 A9 1.49419 -0.00002 0.00000 -0.00121 -0.00121 1.49298 A10 1.46566 0.00000 0.00000 -0.00038 -0.00038 1.46528 A11 1.43696 -0.00002 0.00000 -0.00102 -0.00102 1.43594 A12 2.14230 -0.00001 0.00000 -0.00116 -0.00116 2.14114 A13 0.85184 0.00001 0.00000 -0.00042 -0.00042 0.85142 A14 0.85947 0.00000 0.00000 -0.00036 -0.00036 0.85911 A15 0.76097 0.00000 0.00000 -0.00033 -0.00033 0.76064 A16 2.10267 0.00001 0.00000 0.00044 0.00044 2.10311 A17 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A18 1.67868 0.00001 0.00000 0.00050 0.00050 1.67918 A19 2.06287 0.00000 0.00000 -0.00007 -0.00007 2.06280 A20 1.67887 0.00001 0.00000 0.00035 0.00035 1.67921 A21 1.91009 -0.00001 0.00000 -0.00024 -0.00024 1.90985 A22 1.91016 -0.00001 0.00000 -0.00035 -0.00035 1.90981 A23 0.93516 -0.00001 0.00000 -0.00046 -0.00046 0.93470 A24 2.07645 0.00002 0.00000 0.00032 0.00032 2.07677 A25 2.07375 0.00002 0.00000 0.00083 0.00083 2.07458 A26 1.46275 0.00000 0.00000 -0.00036 -0.00036 1.46239 A27 2.22269 0.00000 0.00000 -0.00052 -0.00052 2.22217 A28 1.57994 -0.00001 0.00000 -0.00025 -0.00025 1.57969 A29 1.98612 -0.00001 0.00000 0.00039 0.00039 1.98651 A30 2.28994 -0.00005 0.00000 -0.00193 -0.00193 2.28801 A31 1.52184 -0.00005 0.00000 -0.00132 -0.00132 1.52053 A32 1.49524 -0.00004 0.00000 -0.00174 -0.00174 1.49350 A33 1.46513 0.00000 0.00000 -0.00009 -0.00009 1.46504 A34 1.43674 -0.00002 0.00000 -0.00079 -0.00079 1.43595 A35 2.14182 -0.00001 0.00000 -0.00081 -0.00081 2.14101 A36 0.85154 0.00001 0.00000 -0.00024 -0.00024 0.85130 A37 0.85940 0.00000 0.00000 -0.00031 -0.00031 0.85910 A38 0.76075 0.00001 0.00000 -0.00019 -0.00019 0.76055 A39 0.85195 0.00001 0.00000 -0.00045 -0.00045 0.85150 A40 0.85945 0.00000 0.00000 -0.00035 -0.00035 0.85911 A41 1.46312 -0.00002 0.00000 -0.00054 -0.00054 1.46258 A42 2.28950 -0.00002 0.00000 -0.00155 -0.00155 2.28795 A43 1.46498 0.00000 0.00000 -0.00021 -0.00021 1.46476 A44 0.76097 0.00000 0.00000 -0.00033 -0.00033 0.76064 A45 2.22359 -0.00001 0.00000 -0.00090 -0.00090 2.22269 A46 1.52108 -0.00003 0.00000 -0.00077 -0.00077 1.52032 A47 1.43622 -0.00001 0.00000 -0.00083 -0.00083 1.43539 A48 1.58052 -0.00001 0.00000 -0.00039 -0.00039 1.58013 A49 1.49478 -0.00003 0.00000 -0.00136 -0.00136 1.49342 A50 2.14148 0.00000 0.00000 -0.00095 -0.00095 2.14053 A51 2.07667 0.00001 0.00000 0.00026 0.00026 2.07692 A52 2.07382 0.00001 0.00000 0.00080 0.00080 2.07462 A53 1.98597 0.00000 0.00000 0.00043 0.00043 1.98640 A54 0.93505 -0.00001 0.00000 -0.00043 -0.00043 0.93462 A55 1.67863 0.00001 0.00000 0.00040 0.00040 1.67904 A56 1.91109 -0.00001 0.00000 -0.00052 -0.00052 1.91057 A57 1.67845 0.00001 0.00000 0.00056 0.00056 1.67901 A58 1.91116 -0.00001 0.00000 -0.00064 -0.00064 1.91052 A59 2.10263 0.00001 0.00000 0.00044 0.00044 2.10306 A60 2.06294 0.00000 0.00000 -0.00002 -0.00002 2.06292 A61 2.06301 0.00000 0.00000 -0.00011 -0.00011 2.06290 A62 0.85166 0.00000 0.00000 -0.00027 -0.00027 0.85139 A63 0.85939 0.00000 0.00000 -0.00030 -0.00030 0.85909 A64 1.46295 -0.00001 0.00000 -0.00041 -0.00041 1.46254 A65 2.29057 -0.00005 0.00000 -0.00210 -0.00210 2.28847 A66 1.46442 0.00001 0.00000 0.00008 0.00008 1.46451 A67 0.76076 0.00001 0.00000 -0.00020 -0.00020 0.76056 A68 2.22310 0.00000 0.00000 -0.00062 -0.00062 2.22248 A69 1.52226 -0.00005 0.00000 -0.00143 -0.00143 1.52082 A70 1.43598 -0.00001 0.00000 -0.00060 -0.00060 1.43538 A71 1.58034 -0.00001 0.00000 -0.00035 -0.00035 1.57999 A72 1.49587 -0.00005 0.00000 -0.00191 -0.00191 1.49396 A73 2.14099 0.00000 0.00000 -0.00060 -0.00060 2.14039 A74 2.07647 0.00002 0.00000 0.00033 0.00033 2.07680 A75 2.07373 0.00002 0.00000 0.00083 0.00083 2.07456 A76 1.98603 -0.00001 0.00000 0.00042 0.00042 1.98645 D1 -3.10318 0.00001 0.00000 0.00073 0.00073 -3.10244 D2 -0.31743 0.00003 0.00000 0.00189 0.00189 -0.31554 D3 -2.34154 0.00003 0.00000 0.00198 0.00198 -2.33955 D4 0.62800 -0.00004 0.00000 -0.00209 -0.00209 0.62591 D5 -2.86944 -0.00002 0.00000 -0.00093 -0.00093 -2.87037 D6 1.38964 -0.00001 0.00000 -0.00085 -0.00085 1.38880 D7 -0.76174 -0.00002 0.00000 -0.00120 -0.00120 -0.76294 D8 2.02401 0.00000 0.00000 -0.00004 -0.00004 2.02397 D9 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D10 -1.17355 -0.00002 0.00000 -0.00075 -0.00075 -1.17430 D11 1.61220 0.00000 0.00000 0.00041 0.00041 1.61260 D12 -0.41191 0.00000 0.00000 0.00050 0.00050 -0.41141 D13 -1.61478 -0.00003 0.00000 -0.00083 -0.00083 -1.61561 D14 1.17097 0.00000 0.00000 0.00033 0.00033 1.17130 D15 -0.85314 0.00000 0.00000 0.00042 0.00042 -0.85272 D16 0.39389 0.00000 0.00000 0.00033 0.00033 0.39423 D17 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00009 D18 2.14450 0.00000 0.00000 -0.00021 -0.00021 2.14429 D19 2.55018 0.00000 0.00000 -0.00043 -0.00043 2.54975 D20 2.15648 -0.00001 0.00000 -0.00086 -0.00086 2.15562 D21 -1.98240 -0.00001 0.00000 -0.00098 -0.00098 -1.98337 D22 -1.69937 -0.00001 0.00000 -0.00066 -0.00066 -1.70003 D23 -2.09307 -0.00002 0.00000 -0.00109 -0.00109 -2.09416 D24 0.05124 -0.00002 0.00000 -0.00121 -0.00121 0.05003 D25 3.09908 0.00001 0.00000 0.00035 0.00035 3.09944 D26 2.70538 0.00000 0.00000 -0.00008 -0.00008 2.70530 D27 -1.43350 0.00000 0.00000 -0.00019 -0.00019 -1.43369 D28 2.07063 0.00001 0.00000 0.00044 0.00044 2.07107 D29 1.67693 0.00000 0.00000 0.00001 0.00001 1.67694 D30 -2.46195 0.00000 0.00000 -0.00011 -0.00011 -2.46206 D31 3.10413 -0.00003 0.00000 -0.00119 -0.00119 3.10294 D32 -0.62737 0.00003 0.00000 0.00174 0.00174 -0.62563 D33 0.76167 0.00002 0.00000 0.00125 0.00125 0.76292 D34 1.17342 0.00002 0.00000 0.00096 0.00096 1.17437 D35 1.61465 0.00002 0.00000 0.00094 0.00095 1.61560 D36 0.31839 -0.00005 0.00000 -0.00237 -0.00237 0.31603 D37 2.87008 0.00001 0.00000 0.00057 0.00057 2.87065 D38 -2.02407 0.00000 0.00000 0.00008 0.00008 -2.02399 D39 -1.61232 0.00000 0.00000 -0.00022 -0.00022 -1.61254 D40 -1.17109 0.00000 0.00000 -0.00023 -0.00023 -1.17131 D41 2.34256 -0.00005 0.00000 -0.00246 -0.00246 2.34011 D42 -1.38894 0.00001 0.00000 0.00048 0.00048 -1.38846 D43 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D44 0.41185 0.00000 0.00000 -0.00031 -0.00031 0.41154 D45 0.85308 0.00000 0.00000 -0.00032 -0.00032 0.85277 D46 2.70529 0.00000 0.00000 -0.00003 -0.00003 2.70526 D47 1.67688 -0.00001 0.00000 0.00005 0.00005 1.67693 D48 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00018 D49 2.15656 -0.00001 0.00000 -0.00084 -0.00084 2.15572 D50 -2.09354 -0.00002 0.00000 -0.00094 -0.00094 -2.09448 D51 -1.43398 0.00000 0.00000 -0.00003 -0.00003 -1.43401 D52 -2.46239 0.00000 0.00000 0.00005 0.00005 -2.46234 D53 2.14372 0.00000 0.00000 0.00002 0.00002 2.14374 D54 -1.98271 -0.00001 0.00000 -0.00084 -0.00084 -1.98355 D55 0.05037 -0.00002 0.00000 -0.00094 -0.00094 0.04943 D56 3.09916 0.00000 0.00000 0.00035 0.00035 3.09951 D57 2.07074 0.00000 0.00000 0.00043 0.00043 2.07117 D58 0.39367 0.00000 0.00000 0.00040 0.00040 0.39407 D59 2.55043 0.00000 0.00000 -0.00046 -0.00046 2.54996 D60 -1.69968 -0.00001 0.00000 -0.00056 -0.00056 -1.70024 D61 -2.70508 -0.00001 0.00000 -0.00005 -0.00005 -2.70514 D62 -1.67680 0.00000 0.00000 -0.00005 -0.00005 -1.67686 D63 0.00019 0.00000 0.00000 -0.00010 -0.00010 0.00009 D64 -2.15661 0.00000 0.00000 0.00079 0.00079 -2.15582 D65 2.09358 0.00002 0.00000 0.00081 0.00081 2.09439 D66 1.43432 -0.00001 0.00000 -0.00018 -0.00018 1.43414 D67 2.46260 0.00000 0.00000 -0.00018 -0.00018 2.46242 D68 -2.14359 0.00000 0.00000 -0.00023 -0.00022 -2.14382 D69 1.98280 0.00000 0.00000 0.00066 0.00066 1.98346 D70 -0.05020 0.00002 0.00000 0.00068 0.00068 -0.04952 D71 -3.09895 -0.00001 0.00000 -0.00035 -0.00035 -3.09929 D72 -2.07066 0.00000 0.00000 -0.00035 -0.00035 -2.07101 D73 -0.39367 -0.00001 0.00000 -0.00039 -0.00039 -0.39406 D74 -2.55047 -0.00001 0.00000 0.00050 0.00050 -2.54997 D75 1.69972 0.00001 0.00000 0.00051 0.00051 1.70023 D76 -0.39390 -0.00001 0.00000 -0.00032 -0.00032 -0.39422 D77 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00018 D78 -2.14436 0.00000 0.00000 0.00000 0.00000 -2.14437 D79 -2.55019 -0.00001 0.00000 0.00045 0.00045 -2.54974 D80 -2.15648 0.00000 0.00000 0.00079 0.00079 -2.15570 D81 1.98253 0.00000 0.00000 0.00077 0.00077 1.98330 D82 1.69942 0.00001 0.00000 0.00061 0.00061 1.70003 D83 2.09312 0.00002 0.00000 0.00095 0.00095 2.09407 D84 -0.05105 0.00002 0.00000 0.00093 0.00093 -0.05012 D85 -3.09885 -0.00002 0.00000 -0.00036 -0.00036 -3.09921 D86 -2.70514 -0.00001 0.00000 -0.00002 -0.00002 -2.70516 D87 1.43387 -0.00001 0.00000 -0.00004 -0.00004 1.43383 D88 -2.07053 -0.00001 0.00000 -0.00036 -0.00036 -2.07090 D89 -1.67683 0.00000 0.00000 -0.00002 -0.00002 -1.67685 D90 2.46218 0.00000 0.00000 -0.00004 -0.00004 2.46214 D91 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D92 -0.76116 -0.00003 0.00000 -0.00136 -0.00136 -0.76252 D93 2.02531 -0.00001 0.00000 -0.00042 -0.00042 2.02489 D94 -0.41160 0.00000 0.00000 0.00042 0.00042 -0.41119 D95 -1.17287 -0.00003 0.00000 -0.00093 -0.00093 -1.17380 D96 1.61360 -0.00001 0.00000 0.00001 0.00001 1.61361 D97 -0.85289 0.00000 0.00000 0.00034 0.00034 -0.85254 D98 -1.61415 -0.00003 0.00000 -0.00101 -0.00101 -1.61516 D99 1.17232 -0.00001 0.00000 -0.00007 -0.00007 1.17225 D100 -2.34216 0.00004 0.00000 0.00212 0.00212 -2.34004 D101 -3.10342 0.00001 0.00000 0.00077 0.00077 -3.10265 D102 -0.31695 0.00003 0.00000 0.00171 0.00171 -0.31524 D103 1.38916 -0.00001 0.00000 -0.00074 -0.00074 1.38842 D104 0.62790 -0.00004 0.00000 -0.00209 -0.00209 0.62581 D105 -2.86882 -0.00002 0.00000 -0.00115 -0.00115 -2.86996 D106 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D107 0.41153 0.00000 0.00000 -0.00022 -0.00022 0.41131 D108 0.85283 0.00000 0.00000 -0.00024 -0.00024 0.85259 D109 2.34326 -0.00006 0.00000 -0.00263 -0.00263 2.34063 D110 -1.38844 0.00000 0.00000 0.00037 0.00037 -1.38807 D111 0.76109 0.00003 0.00000 0.00141 0.00141 0.76251 D112 1.17273 0.00003 0.00000 0.00114 0.00114 1.17387 D113 1.61403 0.00003 0.00000 0.00112 0.00112 1.61515 D114 3.10445 -0.00004 0.00000 -0.00127 -0.00127 3.10318 D115 -0.62724 0.00003 0.00000 0.00173 0.00173 -0.62551 D116 -2.02536 0.00001 0.00000 0.00046 0.00046 -2.02491 D117 -1.61373 0.00001 0.00000 0.00018 0.00018 -1.61355 D118 -1.17243 0.00001 0.00000 0.00016 0.00016 -1.17227 D119 0.31800 -0.00005 0.00000 -0.00223 -0.00223 0.31577 D120 2.86948 0.00001 0.00000 0.00077 0.00077 2.87026 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002213 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.525168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981354 1.206693 0.237202 2 6 0 1.407102 0.000774 -0.305604 3 1 0 1.295504 2.126397 -0.224583 4 1 0 0.848570 1.278580 1.300775 5 6 0 0.982885 -1.205691 0.237257 6 1 0 1.779174 0.000980 -1.315075 7 1 0 1.298649 -2.124940 -0.224308 8 1 0 0.849961 -1.277571 1.300800 9 6 0 -0.982842 1.205485 -0.237227 10 6 0 -1.407353 -0.000950 0.305423 11 1 0 -1.298444 2.124831 0.224280 12 1 0 -0.849623 1.277471 -1.300741 13 6 0 -0.981411 -1.206881 -0.237292 14 1 0 -1.780300 -0.001206 1.314562 15 1 0 -1.296397 -2.126550 0.223966 16 1 0 -0.847862 -1.278518 -1.300777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 H 1.076007 2.130092 0.000000 4 H 1.074237 2.127251 1.801461 0.000000 5 C 2.412385 1.389322 3.378438 2.705682 0.000000 6 H 2.121279 1.075857 2.437315 3.056297 2.121289 7 H 3.378379 2.130030 4.251338 3.756646 1.075995 8 H 2.705564 2.127229 3.756635 2.556151 1.074225 9 C 2.020681 2.677281 2.457458 2.392668 3.146901 10 C 2.677495 2.880019 3.480223 2.777969 2.677552 11 H 2.457767 3.480283 2.632498 2.546498 4.036955 12 H 2.392228 2.777239 2.545655 3.106725 3.448132 13 C 3.146892 2.677328 4.036737 3.448477 2.020806 14 H 3.201008 3.575538 4.044284 2.923867 3.201025 15 H 4.037181 3.480640 5.000670 4.165970 2.458309 16 H 3.447852 2.777015 4.164811 4.023021 2.392172 6 7 8 9 10 6 H 0.000000 7 H 2.437255 0.000000 8 H 3.056294 1.801474 0.000000 9 C 3.200206 4.036966 3.448226 0.000000 10 C 3.574908 3.480573 2.777769 1.389303 0.000000 11 H 4.043771 5.000667 4.165439 1.076007 2.130116 12 H 2.922363 4.165354 4.023039 1.074240 2.127249 13 C 3.200214 2.457981 2.392623 2.412366 1.389329 14 H 4.425477 4.044539 2.923623 2.121341 1.075849 15 H 4.044028 2.633480 2.546996 3.378383 2.130051 16 H 2.922094 2.546119 3.106574 2.705481 2.127225 11 12 13 14 15 11 H 0.000000 12 H 1.801429 0.000000 13 C 3.378441 2.705605 0.000000 14 H 2.437403 3.056303 2.121351 0.000000 15 H 4.251381 3.756553 1.075995 2.437345 0.000000 16 H 3.756542 2.555989 1.074229 3.056299 1.801439 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 0.977197 -1.206210 -0.256724 2 6 0 1.412947 -0.000042 0.277526 3 1 0 1.300994 -2.125731 0.198719 4 1 0 0.823346 -1.278176 -1.317449 5 6 0 0.977327 1.206175 -0.256786 6 1 0 1.805006 -0.000031 1.279404 7 1 0 1.301667 2.125607 0.198421 8 1 0 0.823253 1.277976 -1.317477 9 6 0 -0.977184 -1.206140 0.256643 10 6 0 -1.413094 0.000047 -0.277453 11 1 0 -1.301361 -2.125671 -0.198510 12 1 0 -0.822816 -1.278047 1.317299 13 6 0 -0.977151 1.206226 0.256703 14 1 0 -1.806021 0.000084 -1.278982 15 1 0 -1.301775 2.125711 -0.198196 16 1 0 -0.822537 1.277942 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909542 4.0317229 2.4708230 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 231.7383107578 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) = -231.619322105 A.U. after 10 cycles Convg = 0.2681D-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 0.000022291 0.000013225 0.000022384 2 6 -0.000153852 -0.000019037 -0.000017248 3 1 -0.000017767 0.000000985 0.000005877 4 1 -0.000042017 0.000000679 -0.000000023 5 6 0.000047119 0.000031463 0.000032690 6 1 -0.000008434 0.000000180 0.000000623 7 1 -0.000052601 -0.000018221 -0.000002593 8 1 -0.000030929 -0.000009351 0.000009786 9 6 -0.000022551 0.000009783 -0.000033767 10 6 0.000154423 -0.000018446 0.000009172 11 1 0.000029472 0.000001353 0.000004621 12 1 0.000021369 0.000000835 0.000001120 13 6 -0.000049708 0.000034217 -0.000046029 14 1 0.000027552 0.000000195 0.000007749 15 1 0.000066017 -0.000018636 0.000014079 16 1 0.000009617 -0.000009224 -0.000008442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154423 RMS 0.000039611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032620 RMS 0.000008645 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02362 0.00878 0.01409 0.01559 0.02489 Eigenvalues --- 0.02582 0.03200 0.03455 0.03577 0.03996 Eigenvalues --- 0.04071 0.04608 0.04645 0.04681 0.05728 Eigenvalues --- 0.06070 0.06076 0.06133 0.06451 0.06499 Eigenvalues --- 0.06989 0.07197 0.07281 0.07830 0.08086 Eigenvalues --- 0.08746 0.08919 0.12532 0.26167 0.26280 Eigenvalues --- 0.27810 0.27989 0.28007 0.28229 0.28619 Eigenvalues --- 0.29119 0.33154 0.34300 0.34865 0.36000 Eigenvalues --- 0.36485 0.36491 Eigenvectors required to have negative eigenvalues: R17 R4 R6 R12 R18 1 0.32020 -0.31892 -0.23530 -0.23480 0.22337 R20 R13 R7 R19 R21 1 0.22329 -0.16515 -0.16477 0.16297 0.16284 RFO step: Lambda0=7.241688464D-10 Lambda=-2.84969407D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010426 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62539 0.00000 0.00000 -0.00005 -0.00005 2.62534 R2 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R3 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R4 3.81853 -0.00001 0.00000 0.00024 0.00024 3.81877 R5 5.05973 -0.00003 0.00000 -0.00026 -0.00026 5.05948 R6 4.64451 -0.00002 0.00000 -0.00018 -0.00018 4.64433 R7 4.52066 0.00000 0.00000 0.00015 0.00015 4.52081 R8 2.62544 -0.00001 0.00000 -0.00007 -0.00007 2.62537 R9 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R10 5.05933 -0.00002 0.00000 -0.00019 -0.00019 5.05914 R11 5.05942 -0.00003 0.00000 -0.00026 -0.00026 5.05916 R12 4.64392 -0.00001 0.00000 -0.00007 -0.00007 4.64385 R13 4.52149 -0.00001 0.00000 0.00001 0.00001 4.52150 R14 2.03334 0.00001 0.00000 0.00000 0.00000 2.03334 R15 2.02999 0.00001 0.00000 0.00001 0.00001 2.03000 R16 5.05984 -0.00003 0.00000 -0.00033 -0.00033 5.05951 R17 3.81877 -0.00001 0.00000 0.00016 0.00016 3.81893 R18 4.64553 -0.00002 0.00000 -0.00058 -0.00058 4.64495 R19 4.52055 0.00000 0.00000 0.00024 0.00024 4.52079 R20 4.64491 -0.00002 0.00000 -0.00047 -0.00047 4.64444 R21 4.52140 0.00000 0.00000 0.00009 0.00009 4.52150 R22 2.62540 0.00000 0.00000 -0.00005 -0.00005 2.62535 R23 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R24 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R25 2.62545 -0.00001 0.00000 -0.00007 -0.00007 2.62538 R26 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R27 2.03334 0.00001 0.00000 0.00000 0.00000 2.03334 R28 2.03000 0.00000 0.00000 0.00001 0.00001 2.03000 A1 2.07690 0.00001 0.00000 0.00005 0.00005 2.07695 A2 2.07464 0.00000 0.00000 0.00015 0.00015 2.07478 A3 1.46243 -0.00002 0.00000 -0.00019 -0.00019 1.46224 A4 2.22240 -0.00001 0.00000 -0.00015 -0.00015 2.22225 A5 1.57985 -0.00001 0.00000 -0.00013 -0.00013 1.57971 A6 1.98646 0.00000 0.00000 0.00007 0.00007 1.98653 A7 2.28752 0.00000 0.00000 -0.00013 -0.00013 2.28740 A8 1.52004 -0.00001 0.00000 -0.00012 -0.00012 1.51992 A9 1.49298 0.00000 0.00000 -0.00021 -0.00021 1.49278 A10 1.46528 0.00000 0.00000 -0.00010 -0.00010 1.46518 A11 1.43594 0.00000 0.00000 -0.00019 -0.00019 1.43575 A12 2.14114 0.00000 0.00000 -0.00014 -0.00014 2.14100 A13 0.85142 0.00001 0.00000 0.00004 0.00004 0.85146 A14 0.85911 0.00000 0.00000 0.00005 0.00005 0.85917 A15 0.76064 0.00000 0.00000 0.00002 0.00002 0.76066 A16 2.10311 0.00001 0.00000 0.00010 0.00010 2.10321 A17 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 A18 1.67918 0.00001 0.00000 0.00019 0.00019 1.67936 A19 2.06280 0.00000 0.00000 -0.00001 -0.00001 2.06279 A20 1.67921 0.00001 0.00000 0.00016 0.00016 1.67937 A21 1.90985 -0.00001 0.00000 -0.00007 -0.00007 1.90978 A22 1.90981 0.00000 0.00000 -0.00009 -0.00009 1.90972 A23 0.93470 0.00001 0.00000 0.00005 0.00005 0.93475 A24 2.07677 0.00001 0.00000 0.00010 0.00010 2.07687 A25 2.07458 0.00000 0.00000 0.00018 0.00018 2.07475 A26 1.46239 -0.00001 0.00000 -0.00016 -0.00016 1.46223 A27 2.22217 0.00000 0.00000 -0.00008 -0.00008 2.22209 A28 1.57969 0.00000 0.00000 -0.00012 -0.00012 1.57957 A29 1.98651 0.00000 0.00000 0.00005 0.00005 1.98656 A30 2.28801 -0.00001 0.00000 -0.00032 -0.00032 2.28769 A31 1.52053 -0.00002 0.00000 -0.00034 -0.00034 1.52018 A32 1.49350 -0.00001 0.00000 -0.00039 -0.00039 1.49311 A33 1.46504 0.00000 0.00000 -0.00002 -0.00002 1.46502 A34 1.43595 0.00000 0.00000 -0.00015 -0.00015 1.43580 A35 2.14101 0.00000 0.00000 -0.00007 -0.00007 2.14094 A36 0.85130 0.00001 0.00000 0.00009 0.00009 0.85139 A37 0.85910 0.00000 0.00000 0.00006 0.00006 0.85916 A38 0.76055 0.00000 0.00000 0.00005 0.00005 0.76061 A39 0.85150 0.00001 0.00000 0.00003 0.00003 0.85153 A40 0.85911 0.00000 0.00000 0.00005 0.00005 0.85916 A41 1.46258 -0.00002 0.00000 -0.00022 -0.00022 1.46236 A42 2.28795 0.00000 0.00000 -0.00020 -0.00020 2.28775 A43 1.46476 0.00000 0.00000 -0.00001 -0.00001 1.46475 A44 0.76064 0.00000 0.00000 0.00002 0.00002 0.76066 A45 2.22269 -0.00001 0.00000 -0.00020 -0.00020 2.22249 A46 1.52032 -0.00001 0.00000 -0.00017 -0.00017 1.52015 A47 1.43539 0.00000 0.00000 -0.00010 -0.00010 1.43529 A48 1.58013 -0.00001 0.00000 -0.00018 -0.00018 1.57995 A49 1.49342 -0.00001 0.00000 -0.00028 -0.00028 1.49314 A50 2.14053 0.00000 0.00000 -0.00004 -0.00004 2.14049 A51 2.07692 0.00001 0.00000 0.00005 0.00005 2.07697 A52 2.07462 0.00000 0.00000 0.00015 0.00015 2.07477 A53 1.98640 0.00000 0.00000 0.00008 0.00008 1.98648 A54 0.93462 0.00001 0.00000 0.00006 0.00006 0.93469 A55 1.67904 0.00002 0.00000 0.00019 0.00019 1.67923 A56 1.91057 -0.00001 0.00000 -0.00020 -0.00020 1.91036 A57 1.67901 0.00002 0.00000 0.00021 0.00021 1.67923 A58 1.91052 -0.00001 0.00000 -0.00022 -0.00022 1.91030 A59 2.10306 0.00002 0.00000 0.00011 0.00011 2.10318 A60 2.06292 -0.00001 0.00000 -0.00003 -0.00003 2.06290 A61 2.06290 -0.00001 0.00000 -0.00003 -0.00003 2.06287 A62 0.85139 0.00001 0.00000 0.00008 0.00008 0.85146 A63 0.85909 0.00000 0.00000 0.00006 0.00006 0.85915 A64 1.46254 -0.00001 0.00000 -0.00019 -0.00019 1.46235 A65 2.28847 -0.00001 0.00000 -0.00041 -0.00041 2.28806 A66 1.46451 0.00001 0.00000 0.00007 0.00007 1.46458 A67 0.76056 0.00000 0.00000 0.00005 0.00005 0.76061 A68 2.22248 -0.00001 0.00000 -0.00013 -0.00013 2.22234 A69 1.52082 -0.00002 0.00000 -0.00040 -0.00040 1.52043 A70 1.43538 0.00000 0.00000 -0.00005 -0.00005 1.43533 A71 1.57999 -0.00001 0.00000 -0.00017 -0.00017 1.57982 A72 1.49396 -0.00002 0.00000 -0.00047 -0.00047 1.49349 A73 2.14039 0.00001 0.00000 0.00004 0.00004 2.14043 A74 2.07680 0.00002 0.00000 0.00010 0.00010 2.07689 A75 2.07456 0.00000 0.00000 0.00018 0.00018 2.07474 A76 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 -3.10244 -0.00001 0.00000 0.00001 0.00001 -3.10243 D2 -0.31554 0.00000 0.00000 0.00029 0.00029 -0.31525 D3 -2.33955 0.00000 0.00000 0.00028 0.00028 -2.33927 D4 0.62591 -0.00002 0.00000 -0.00050 -0.00050 0.62540 D5 -2.87037 -0.00001 0.00000 -0.00022 -0.00022 -2.87059 D6 1.38880 -0.00001 0.00000 -0.00024 -0.00024 1.38856 D7 -0.76294 -0.00001 0.00000 -0.00025 -0.00025 -0.76319 D8 2.02397 0.00000 0.00000 0.00003 0.00003 2.02400 D9 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D10 -1.17430 -0.00001 0.00000 -0.00025 -0.00025 -1.17455 D11 1.61260 0.00000 0.00000 0.00003 0.00003 1.61264 D12 -0.41141 0.00000 0.00000 0.00002 0.00002 -0.41139 D13 -1.61561 -0.00001 0.00000 -0.00030 -0.00030 -1.61591 D14 1.17130 0.00000 0.00000 -0.00002 -0.00002 1.17128 D15 -0.85272 0.00000 0.00000 -0.00003 -0.00003 -0.85275 D16 0.39423 0.00000 0.00000 0.00008 0.00008 0.39431 D17 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D18 2.14429 0.00000 0.00000 -0.00005 -0.00005 2.14424 D19 2.54975 0.00000 0.00000 -0.00009 -0.00009 2.54966 D20 2.15562 0.00000 0.00000 -0.00020 -0.00020 2.15541 D21 -1.98337 0.00000 0.00000 -0.00021 -0.00021 -1.98359 D22 -1.70003 0.00000 0.00000 -0.00012 -0.00012 -1.70015 D23 -2.09416 0.00000 0.00000 -0.00024 -0.00024 -2.09441 D24 0.05003 0.00000 0.00000 -0.00025 -0.00025 0.04978 D25 3.09944 0.00000 0.00000 0.00005 0.00005 3.09948 D26 2.70530 0.00000 0.00000 -0.00007 -0.00007 2.70523 D27 -1.43369 0.00000 0.00000 -0.00008 -0.00008 -1.43377 D28 2.07107 0.00000 0.00000 0.00006 0.00006 2.07113 D29 1.67694 0.00000 0.00000 -0.00006 -0.00006 1.67688 D30 -2.46206 0.00000 0.00000 -0.00007 -0.00007 -2.46212 D31 3.10294 0.00000 0.00000 -0.00020 -0.00020 3.10274 D32 -0.62563 0.00002 0.00000 0.00042 0.00042 -0.62521 D33 0.76292 0.00001 0.00000 0.00026 0.00026 0.76318 D34 1.17437 0.00001 0.00000 0.00030 0.00030 1.17467 D35 1.61560 0.00001 0.00000 0.00032 0.00032 1.61592 D36 0.31603 -0.00001 0.00000 -0.00048 -0.00048 0.31555 D37 2.87065 0.00001 0.00000 0.00013 0.00013 2.87078 D38 -2.02399 0.00000 0.00000 -0.00002 -0.00002 -2.02401 D39 -1.61254 0.00000 0.00000 0.00002 0.00002 -1.61252 D40 -1.17131 0.00000 0.00000 0.00004 0.00004 -1.17127 D41 2.34011 -0.00001 0.00000 -0.00046 -0.00046 2.33965 D42 -1.38846 0.00001 0.00000 0.00015 0.00015 -1.38831 D43 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D44 0.41154 0.00000 0.00000 0.00003 0.00003 0.41158 D45 0.85277 0.00000 0.00000 0.00006 0.00006 0.85282 D46 2.70526 0.00000 0.00000 -0.00007 -0.00007 2.70519 D47 1.67693 0.00000 0.00000 -0.00006 -0.00006 1.67687 D48 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D49 2.15572 0.00000 0.00000 -0.00023 -0.00023 2.15549 D50 -2.09448 0.00000 0.00000 -0.00019 -0.00019 -2.09467 D51 -1.43401 0.00000 0.00000 -0.00002 -0.00002 -1.43403 D52 -2.46234 0.00000 0.00000 -0.00001 -0.00001 -2.46236 D53 2.14374 0.00000 0.00000 0.00005 0.00005 2.14379 D54 -1.98355 0.00000 0.00000 -0.00018 -0.00018 -1.98373 D55 0.04943 0.00000 0.00000 -0.00014 -0.00014 0.04929 D56 3.09951 0.00000 0.00000 0.00003 0.00003 3.09954 D57 2.07117 0.00000 0.00000 0.00004 0.00004 2.07121 D58 0.39407 0.00000 0.00000 0.00010 0.00010 0.39417 D59 2.54996 0.00000 0.00000 -0.00013 -0.00013 2.54984 D60 -1.70024 0.00000 0.00000 -0.00009 -0.00009 -1.70033 D61 -2.70514 0.00000 0.00000 0.00004 0.00004 -2.70510 D62 -1.67686 0.00000 0.00000 0.00004 0.00004 -1.67681 D63 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D64 -2.15582 0.00000 0.00000 0.00019 0.00019 -2.15563 D65 2.09439 0.00000 0.00000 0.00017 0.00017 2.09456 D66 1.43414 0.00000 0.00000 -0.00002 -0.00002 1.43412 D67 2.46242 0.00000 0.00000 -0.00001 -0.00001 2.46241 D68 -2.14382 0.00000 0.00000 -0.00009 -0.00009 -2.14391 D69 1.98346 0.00000 0.00000 0.00014 0.00014 1.98360 D70 -0.04952 0.00000 0.00000 0.00012 0.00012 -0.04940 D71 -3.09929 0.00000 0.00000 -0.00003 -0.00003 -3.09933 D72 -2.07101 0.00000 0.00000 -0.00003 -0.00003 -2.07104 D73 -0.39406 0.00000 0.00000 -0.00011 -0.00011 -0.39417 D74 -2.54997 0.00000 0.00000 0.00012 0.00012 -2.54985 D75 1.70023 0.00000 0.00000 0.00010 0.00010 1.70033 D76 -0.39422 0.00000 0.00000 -0.00008 -0.00008 -0.39430 D77 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00017 D78 -2.14437 0.00000 0.00000 0.00001 0.00001 -2.14436 D79 -2.54974 0.00000 0.00000 0.00007 0.00007 -2.54967 D80 -2.15570 0.00000 0.00000 0.00016 0.00016 -2.15554 D81 1.98330 0.00000 0.00000 0.00016 0.00016 1.98346 D82 1.70003 0.00000 0.00000 0.00013 0.00013 1.70016 D83 2.09407 0.00000 0.00000 0.00022 0.00022 2.09429 D84 -0.05012 0.00001 0.00000 0.00022 0.00022 -0.04990 D85 -3.09921 0.00000 0.00000 -0.00005 -0.00005 -3.09926 D86 -2.70516 0.00000 0.00000 0.00003 0.00003 -2.70513 D87 1.43383 0.00000 0.00000 0.00004 0.00004 1.43387 D88 -2.07090 -0.00001 0.00000 -0.00005 -0.00005 -2.07095 D89 -1.67685 0.00000 0.00000 0.00004 0.00004 -1.67682 D90 2.46214 0.00000 0.00000 0.00004 0.00004 2.46218 D91 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D92 -0.76252 -0.00001 0.00000 -0.00032 -0.00032 -0.76284 D93 2.02489 0.00000 0.00000 -0.00014 -0.00014 2.02475 D94 -0.41119 0.00000 0.00000 -0.00002 -0.00002 -0.41120 D95 -1.17380 -0.00001 0.00000 -0.00033 -0.00033 -1.17413 D96 1.61361 0.00000 0.00000 -0.00015 -0.00015 1.61346 D97 -0.85254 0.00000 0.00000 -0.00006 -0.00006 -0.85260 D98 -1.61516 -0.00002 0.00000 -0.00037 -0.00037 -1.61553 D99 1.17225 -0.00001 0.00000 -0.00020 -0.00020 1.17206 D100 -2.34004 0.00001 0.00000 0.00037 0.00037 -2.33968 D101 -3.10265 0.00000 0.00000 0.00005 0.00005 -3.10260 D102 -0.31524 0.00001 0.00000 0.00023 0.00023 -0.31501 D103 1.38842 -0.00001 0.00000 -0.00017 -0.00017 1.38825 D104 0.62581 -0.00002 0.00000 -0.00048 -0.00048 0.62533 D105 -2.86996 -0.00001 0.00000 -0.00031 -0.00031 -2.87027 D106 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D107 0.41131 0.00000 0.00000 0.00007 0.00007 0.41139 D108 0.85259 0.00000 0.00000 0.00008 0.00008 0.85268 D109 2.34063 -0.00002 0.00000 -0.00056 -0.00056 2.34007 D110 -1.38807 0.00000 0.00000 0.00008 0.00008 -1.38799 D111 0.76251 0.00001 0.00000 0.00033 0.00033 0.76284 D112 1.17387 0.00001 0.00000 0.00038 0.00038 1.17425 D113 1.61515 0.00002 0.00000 0.00039 0.00039 1.61554 D114 3.10318 -0.00001 0.00000 -0.00025 -0.00025 3.10294 D115 -0.62551 0.00001 0.00000 0.00039 0.00039 -0.62512 D116 -2.02491 0.00000 0.00000 0.00015 0.00015 -2.02476 D117 -1.61355 0.00000 0.00000 0.00020 0.00020 -1.61334 D118 -1.17227 0.00001 0.00000 0.00021 0.00021 -1.17205 D119 0.31577 -0.00001 0.00000 -0.00043 -0.00043 0.31534 D120 2.87026 0.00001 0.00000 0.00021 0.00021 2.87047 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000716 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.421374D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6775 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4578 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3922 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6773 -DE/DX = 0.0 ! ! R11 R(2,13) 2.6773 -DE/DX = 0.0 ! ! R12 R(3,9) 2.4575 -DE/DX = 0.0 ! ! R13 R(4,9) 2.3927 -DE/DX = 0.0 ! ! R14 R(5,7) 1.076 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R16 R(5,10) 2.6776 -DE/DX = 0.0 ! ! R17 R(5,13) 2.0208 -DE/DX = 0.0 ! ! R18 R(5,15) 2.4583 -DE/DX = 0.0 ! ! R19 R(5,16) 2.3922 -DE/DX = 0.0 ! ! R20 R(7,13) 2.458 -DE/DX = 0.0 ! ! R21 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R22 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R23 R(9,11) 1.076 -DE/DX = 0.0 ! ! R24 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R25 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R26 R(10,14) 1.0758 -DE/DX = 0.0 ! ! R27 R(13,15) 1.076 -DE/DX = 0.0 ! ! R28 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9975 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8679 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7913 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3341 -DE/DX = 0.0 ! ! A5 A(2,1,12) 90.5186 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8157 -DE/DX = 0.0 ! ! A7 A(3,1,10) 131.0654 -DE/DX = 0.0 ! ! A8 A(3,1,11) 87.0916 -DE/DX = 0.0 ! ! A9 A(3,1,12) 85.5416 -DE/DX = 0.0 ! ! A10 A(4,1,10) 83.9544 -DE/DX = 0.0 ! ! A11 A(4,1,11) 82.2732 -DE/DX = 0.0 ! ! A12 A(4,1,12) 122.6783 -DE/DX = 0.0 ! ! A13 A(10,1,11) 48.7827 -DE/DX = 0.0 ! ! A14 A(10,1,12) 49.2237 -DE/DX = 0.0 ! ! A15 A(11,1,12) 43.5814 -DE/DX = 0.0 ! ! A16 A(1,2,5) 120.4994 -DE/DX = 0.0 ! ! A17 A(1,2,6) 118.191 -DE/DX = 0.0 ! ! A18 A(1,2,13) 96.2099 -DE/DX = 0.0 ! ! A19 A(5,2,6) 118.1897 -DE/DX = 0.0 ! ! A20 A(5,2,9) 96.2117 -DE/DX = 0.0 ! ! A21 A(6,2,9) 109.4266 -DE/DX = 0.0 ! ! A22 A(6,2,13) 109.4241 -DE/DX = 0.0 ! ! A23 A(9,2,13) 53.5543 -DE/DX = 0.0 ! ! A24 A(2,5,7) 118.9903 -DE/DX = 0.0 ! ! A25 A(2,5,8) 118.8646 -DE/DX = 0.0 ! ! A26 A(2,5,10) 83.7886 -DE/DX = 0.0 ! ! A27 A(2,5,15) 127.321 -DE/DX = 0.0 ! ! A28 A(2,5,16) 90.5096 -DE/DX = 0.0 ! ! A29 A(7,5,8) 113.8189 -DE/DX = 0.0 ! ! A30 A(7,5,10) 131.0934 -DE/DX = 0.0 ! ! A31 A(7,5,15) 87.1197 -DE/DX = 0.0 ! ! A32 A(7,5,16) 85.5712 -DE/DX = 0.0 ! ! A33 A(8,5,10) 83.9406 -DE/DX = 0.0 ! ! A34 A(8,5,15) 82.2737 -DE/DX = 0.0 ! ! A35 A(8,5,16) 122.6711 -DE/DX = 0.0 ! ! A36 A(10,5,15) 48.7761 -DE/DX = 0.0 ! ! A37 A(10,5,16) 49.2227 -DE/DX = 0.0 ! ! A38 A(15,5,16) 43.5766 -DE/DX = 0.0 ! ! A39 A(2,9,3) 48.7873 -DE/DX = 0.0 ! ! A40 A(2,9,4) 49.2232 -DE/DX = 0.0 ! ! A41 A(2,9,10) 83.7995 -DE/DX = 0.0 ! ! A42 A(2,9,11) 131.0901 -DE/DX = 0.0 ! ! A43 A(2,9,12) 83.9247 -DE/DX = 0.0 ! ! A44 A(3,9,4) 43.5816 -DE/DX = 0.0 ! ! A45 A(3,9,10) 127.3507 -DE/DX = 0.0 ! ! A46 A(3,9,11) 87.1077 -DE/DX = 0.0 ! ! A47 A(3,9,12) 82.2418 -DE/DX = 0.0 ! ! A48 A(4,9,10) 90.5351 -DE/DX = 0.0 ! ! A49 A(4,9,11) 85.5668 -DE/DX = 0.0 ! ! A50 A(4,9,12) 122.6434 -DE/DX = 0.0 ! ! A51 A(10,9,11) 118.999 -DE/DX = 0.0 ! ! A52 A(10,9,12) 118.8668 -DE/DX = 0.0 ! ! A53 A(11,9,12) 113.8124 -DE/DX = 0.0 ! ! A54 A(1,10,5) 53.55 -DE/DX = 0.0 ! ! A55 A(1,10,13) 96.2017 -DE/DX = 0.0 ! ! A56 A(1,10,14) 109.4674 -DE/DX = 0.0 ! ! A57 A(5,10,9) 96.2003 -DE/DX = 0.0 ! ! A58 A(5,10,14) 109.4649 -DE/DX = 0.0 ! ! A59 A(9,10,13) 120.4967 -DE/DX = 0.0 ! ! A60 A(9,10,14) 118.1967 -DE/DX = 0.0 ! ! A61 A(13,10,14) 118.1954 -DE/DX = 0.0 ! ! A62 A(2,13,7) 48.7809 -DE/DX = 0.0 ! ! A63 A(2,13,8) 49.2224 -DE/DX = 0.0 ! ! A64 A(2,13,10) 83.7972 -DE/DX = 0.0 ! ! A65 A(2,13,15) 131.1195 -DE/DX = 0.0 ! ! A66 A(2,13,16) 83.9101 -DE/DX = 0.0 ! ! A67 A(7,13,8) 43.5769 -DE/DX = 0.0 ! ! A68 A(7,13,10) 127.3385 -DE/DX = 0.0 ! ! A69 A(7,13,15) 87.1368 -DE/DX = 0.0 ! ! A70 A(7,13,16) 82.2414 -DE/DX = 0.0 ! ! A71 A(8,13,10) 90.5267 -DE/DX = 0.0 ! ! A72 A(8,13,15) 85.5977 -DE/DX = 0.0 ! ! A73 A(8,13,16) 122.6353 -DE/DX = 0.0 ! ! A74 A(10,13,15) 118.9917 -DE/DX = 0.0 ! ! A75 A(10,13,16) 118.8634 -DE/DX = 0.0 ! ! A76 A(15,13,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7569 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.079 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -134.0466 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 35.8619 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -164.4601 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) 79.5722 -DE/DX = 0.0 ! ! D7 D(10,1,2,5) -43.713 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 115.9649 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.0027 -DE/DX = 0.0 ! ! D10 D(11,1,2,5) -67.2826 -DE/DX = 0.0 ! ! D11 D(11,1,2,6) 92.3954 -DE/DX = 0.0 ! ! D12 D(11,1,2,13) -23.5722 -DE/DX = 0.0 ! ! D13 D(12,1,2,5) -92.5676 -DE/DX = 0.0 ! ! D14 D(12,1,2,6) 67.1104 -DE/DX = 0.0 ! ! D15 D(12,1,2,13) -48.8572 -DE/DX = 0.0 ! ! D16 D(2,1,10,5) 22.5875 -DE/DX = 0.0 ! ! D17 D(2,1,10,13) 0.0052 -DE/DX = 0.0 ! ! D18 D(2,1,10,14) 122.8586 -DE/DX = 0.0 ! ! D19 D(3,1,10,5) 146.0899 -DE/DX = 0.0 ! ! D20 D(3,1,10,13) 123.5077 -DE/DX = 0.0 ! ! D21 D(3,1,10,14) -113.639 -DE/DX = 0.0 ! ! D22 D(4,1,10,5) -97.4045 -DE/DX = 0.0 ! ! D23 D(4,1,10,13) -119.9867 -DE/DX = 0.0 ! ! D24 D(4,1,10,14) 2.8666 -DE/DX = 0.0 ! ! D25 D(11,1,10,5) 177.5845 -DE/DX = 0.0 ! ! D26 D(11,1,10,13) 155.0023 -DE/DX = 0.0 ! ! D27 D(11,1,10,14) -82.1443 -DE/DX = 0.0 ! ! D28 D(12,1,10,5) 118.6635 -DE/DX = 0.0 ! ! D29 D(12,1,10,13) 96.0813 -DE/DX = 0.0 ! ! D30 D(12,1,10,14) -141.0654 -DE/DX = 0.0 ! ! D31 D(1,2,5,7) 177.7852 -DE/DX = 0.0 ! ! D32 D(1,2,5,8) -35.8459 -DE/DX = 0.0 ! ! D33 D(1,2,5,10) 43.7121 -DE/DX = 0.0 ! ! D34 D(1,2,5,15) 67.2866 -DE/DX = 0.0 ! ! D35 D(1,2,5,16) 92.5668 -DE/DX = 0.0 ! ! D36 D(6,2,5,7) 18.107 -DE/DX = 0.0 ! ! D37 D(6,2,5,8) 164.4759 -DE/DX = 0.0 ! ! D38 D(6,2,5,10) -115.9661 -DE/DX = 0.0 ! ! D39 D(6,2,5,15) -92.3916 -DE/DX = 0.0 ! ! D40 D(6,2,5,16) -67.1114 -DE/DX = 0.0 ! ! D41 D(9,2,5,7) 134.0783 -DE/DX = 0.0 ! ! D42 D(9,2,5,8) -79.5528 -DE/DX = 0.0 ! ! D43 D(9,2,5,10) 0.0052 -DE/DX = 0.0 ! ! D44 D(9,2,5,15) 23.5797 -DE/DX = 0.0 ! ! D45 D(9,2,5,16) 48.8599 -DE/DX = 0.0 ! ! D46 D(5,2,9,3) 155.0002 -DE/DX = 0.0 ! ! D47 D(5,2,9,4) 96.0809 -DE/DX = 0.0 ! ! D48 D(5,2,9,10) -0.01 -DE/DX = 0.0 ! ! D49 D(5,2,9,11) 123.5136 -DE/DX = 0.0 ! ! D50 D(5,2,9,12) -120.0049 -DE/DX = 0.0 ! ! D51 D(6,2,9,3) -82.1626 -DE/DX = 0.0 ! ! D52 D(6,2,9,4) -141.0819 -DE/DX = 0.0 ! ! D53 D(6,2,9,10) 122.8272 -DE/DX = 0.0 ! ! D54 D(6,2,9,11) -113.6492 -DE/DX = 0.0 ! ! D55 D(6,2,9,12) 2.8323 -DE/DX = 0.0 ! ! D56 D(13,2,9,3) 177.5888 -DE/DX = 0.0 ! ! D57 D(13,2,9,4) 118.6695 -DE/DX = 0.0 ! ! D58 D(13,2,9,10) 22.5785 -DE/DX = 0.0 ! ! D59 D(13,2,9,11) 146.1022 -DE/DX = 0.0 ! ! D60 D(13,2,9,12) -97.4163 -DE/DX = 0.0 ! ! D61 D(1,2,13,7) -154.993 -DE/DX = 0.0 ! ! D62 D(1,2,13,8) -96.0768 -DE/DX = 0.0 ! ! D63 D(1,2,13,10) 0.0052 -DE/DX = 0.0 ! ! D64 D(1,2,13,15) -123.5192 -DE/DX = 0.0 ! ! D65 D(1,2,13,16) 119.9997 -DE/DX = 0.0 ! ! D66 D(6,2,13,7) 82.1702 -DE/DX = 0.0 ! ! D67 D(6,2,13,8) 141.0864 -DE/DX = 0.0 ! ! D68 D(6,2,13,10) -122.8316 -DE/DX = 0.0 ! ! D69 D(6,2,13,15) 113.644 -DE/DX = 0.0 ! ! D70 D(6,2,13,16) -2.8371 -DE/DX = 0.0 ! ! D71 D(9,2,13,7) -177.5764 -DE/DX = 0.0 ! ! D72 D(9,2,13,8) -118.6602 -DE/DX = 0.0 ! ! D73 D(9,2,13,10) -22.5782 -DE/DX = 0.0 ! ! D74 D(9,2,13,15) -146.1026 -DE/DX = 0.0 ! ! D75 D(9,2,13,16) 97.4163 -DE/DX = 0.0 ! ! D76 D(2,5,10,1) -22.5871 -DE/DX = 0.0 ! ! D77 D(2,5,10,9) -0.01 -DE/DX = 0.0 ! ! D78 D(2,5,10,14) -122.8632 -DE/DX = 0.0 ! ! D79 D(7,5,10,1) -146.0894 -DE/DX = 0.0 ! ! D80 D(7,5,10,9) -123.5124 -DE/DX = 0.0 ! ! D81 D(7,5,10,14) 113.6345 -DE/DX = 0.0 ! ! D82 D(8,5,10,1) 97.4045 -DE/DX = 0.0 ! ! D83 D(8,5,10,9) 119.9816 -DE/DX = 0.0 ! ! D84 D(8,5,10,14) -2.8715 -DE/DX = 0.0 ! ! D85 D(15,5,10,1) -177.5715 -DE/DX = 0.0 ! ! D86 D(15,5,10,9) -154.9945 -DE/DX = 0.0 ! ! D87 D(15,5,10,14) 82.1524 -DE/DX = 0.0 ! ! D88 D(16,5,10,1) -118.6537 -DE/DX = 0.0 ! ! D89 D(16,5,10,9) -96.0766 -DE/DX = 0.0 ! ! D90 D(16,5,10,14) 141.0702 -DE/DX = 0.0 ! ! D91 D(2,9,10,5) 0.0052 -DE/DX = 0.0 ! ! D92 D(2,9,10,13) -43.6892 -DE/DX = 0.0 ! ! D93 D(2,9,10,14) 116.0177 -DE/DX = 0.0 ! ! D94 D(3,9,10,5) -23.5592 -DE/DX = 0.0 ! ! D95 D(3,9,10,13) -67.2537 -DE/DX = 0.0 ! ! D96 D(3,9,10,14) 92.4532 -DE/DX = 0.0 ! ! D97 D(4,9,10,5) -48.8472 -DE/DX = 0.0 ! ! D98 D(4,9,10,13) -92.5416 -DE/DX = 0.0 ! ! D99 D(4,9,10,14) 67.1652 -DE/DX = 0.0 ! ! D100 D(11,9,10,5) -134.0745 -DE/DX = 0.0 ! ! D101 D(11,9,10,13) -177.7689 -DE/DX = 0.0 ! ! D102 D(11,9,10,14) -18.062 -DE/DX = 0.0 ! ! D103 D(12,9,10,5) 79.5507 -DE/DX = 0.0 ! ! D104 D(12,9,10,13) 35.8563 -DE/DX = 0.0 ! ! D105 D(12,9,10,14) -164.4369 -DE/DX = 0.0 ! ! D106 D(1,10,13,2) -0.0027 -DE/DX = 0.0 ! ! D107 D(1,10,13,7) 23.5665 -DE/DX = 0.0 ! ! D108 D(1,10,13,8) 48.8499 -DE/DX = 0.0 ! ! D109 D(1,10,13,15) 134.1081 -DE/DX = 0.0 ! ! D110 D(1,10,13,16) -79.5305 -DE/DX = 0.0 ! ! D111 D(9,10,13,2) 43.6885 -DE/DX = 0.0 ! ! D112 D(9,10,13,7) 67.2577 -DE/DX = 0.0 ! ! D113 D(9,10,13,8) 92.5411 -DE/DX = 0.0 ! ! D114 D(9,10,13,15) 177.7994 -DE/DX = 0.0 ! ! D115 D(9,10,13,16) -35.8393 -DE/DX = 0.0 ! ! D116 D(14,10,13,2) -116.0186 -DE/DX = 0.0 ! ! D117 D(14,10,13,7) -92.4494 -DE/DX = 0.0 ! ! D118 D(14,10,13,8) -67.166 -DE/DX = 0.0 ! ! D119 D(14,10,13,15) 18.0922 -DE/DX = 0.0 ! ! D120 D(14,10,13,16) 164.4535 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981354 1.206693 0.237202 2 6 0 1.407102 0.000774 -0.305604 3 1 0 1.295504 2.126397 -0.224583 4 1 0 0.848570 1.278580 1.300775 5 6 0 0.982885 -1.205691 0.237257 6 1 0 1.779174 0.000980 -1.315075 7 1 0 1.298649 -2.124940 -0.224308 8 1 0 0.849961 -1.277571 1.300800 9 6 0 -0.982842 1.205485 -0.237227 10 6 0 -1.407353 -0.000950 0.305423 11 1 0 -1.298444 2.124831 0.224280 12 1 0 -0.849623 1.277471 -1.300741 13 6 0 -0.981411 -1.206881 -0.237292 14 1 0 -1.780300 -0.001206 1.314562 15 1 0 -1.296397 -2.126550 0.223966 16 1 0 -0.847862 -1.278518 -1.300777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389296 0.000000 3 H 1.076007 2.130092 0.000000 4 H 1.074237 2.127251 1.801461 0.000000 5 C 2.412385 1.389322 3.378438 2.705682 0.000000 6 H 2.121279 1.075857 2.437315 3.056297 2.121289 7 H 3.378379 2.130030 4.251338 3.756646 1.075995 8 H 2.705564 2.127229 3.756635 2.556151 1.074225 9 C 2.020681 2.677281 2.457458 2.392668 3.146901 10 C 2.677495 2.880019 3.480223 2.777969 2.677552 11 H 2.457767 3.480283 2.632498 2.546498 4.036955 12 H 2.392228 2.777239 2.545655 3.106725 3.448132 13 C 3.146892 2.677328 4.036737 3.448477 2.020806 14 H 3.201008 3.575538 4.044284 2.923867 3.201025 15 H 4.037181 3.480640 5.000670 4.165970 2.458309 16 H 3.447852 2.777015 4.164811 4.023021 2.392172 6 7 8 9 10 6 H 0.000000 7 H 2.437255 0.000000 8 H 3.056294 1.801474 0.000000 9 C 3.200206 4.036966 3.448226 0.000000 10 C 3.574908 3.480573 2.777769 1.389303 0.000000 11 H 4.043771 5.000667 4.165439 1.076007 2.130116 12 H 2.922363 4.165354 4.023039 1.074240 2.127249 13 C 3.200214 2.457981 2.392623 2.412366 1.389329 14 H 4.425477 4.044539 2.923623 2.121341 1.075849 15 H 4.044028 2.633480 2.546996 3.378383 2.130051 16 H 2.922094 2.546119 3.106574 2.705481 2.127225 11 12 13 14 15 11 H 0.000000 12 H 1.801429 0.000000 13 C 3.378441 2.705605 0.000000 14 H 2.437403 3.056303 2.121351 0.000000 15 H 4.251381 3.756553 1.075995 2.437345 0.000000 16 H 3.756542 2.555989 1.074229 3.056299 1.801439 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 0.977197 -1.206210 -0.256724 2 6 0 1.412947 -0.000042 0.277526 3 1 0 1.300994 -2.125731 0.198719 4 1 0 0.823346 -1.278176 -1.317449 5 6 0 0.977327 1.206175 -0.256786 6 1 0 1.805006 -0.000031 1.279404 7 1 0 1.301667 2.125607 0.198421 8 1 0 0.823253 1.277976 -1.317477 9 6 0 -0.977184 -1.206140 0.256643 10 6 0 -1.413094 0.000047 -0.277453 11 1 0 -1.301361 -2.125671 -0.198510 12 1 0 -0.822816 -1.278047 1.317299 13 6 0 -0.977151 1.206226 0.256703 14 1 0 -1.806021 0.000084 -1.278982 15 1 0 -1.301775 2.125711 -0.198196 16 1 0 -0.822537 1.277942 1.317324 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909542 4.0317229 2.4708230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10047 -1.03227 -0.95516 -0.87206 Alpha occ. eigenvalues -- -0.76457 -0.74762 -0.65469 -0.63082 -0.60678 Alpha occ. eigenvalues -- -0.57219 -0.52884 -0.50796 -0.50750 -0.50297 Alpha occ. eigenvalues -- -0.47898 -0.33710 -0.28109 Alpha virt. eigenvalues -- 0.14407 0.20670 0.28005 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32786 0.33093 0.34114 0.37755 0.38027 Alpha virt. eigenvalues -- 0.38457 0.38824 0.41863 0.53017 0.53985 Alpha virt. eigenvalues -- 0.57298 0.57354 0.87997 0.88834 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97955 0.98268 1.06957 1.07125 Alpha virt. eigenvalues -- 1.07489 1.09172 1.12140 1.14696 1.20019 Alpha virt. eigenvalues -- 1.26117 1.28949 1.29582 1.31539 1.33173 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40622 1.41949 1.43380 Alpha virt. eigenvalues -- 1.45948 1.48849 1.61271 1.62677 1.67688 Alpha virt. eigenvalues -- 1.77726 1.95830 2.00011 2.28240 2.30768 Alpha virt. eigenvalues -- 2.75366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372914 0.438389 0.387631 0.397065 -0.112841 -0.042385 2 C 0.438389 5.303649 -0.044497 -0.049732 0.438406 0.407684 3 H 0.387631 -0.044497 0.471832 -0.024086 0.003387 -0.002381 4 H 0.397065 -0.049732 -0.024086 0.474387 0.000548 0.002275 5 C -0.112841 0.438406 0.003387 0.000548 5.372832 -0.042385 6 H -0.042385 0.407684 -0.002381 0.002275 -0.042385 0.468762 7 H 0.003387 -0.044506 -0.000062 -0.000042 0.387641 -0.002381 8 H 0.000551 -0.049740 -0.000042 0.001855 0.397062 0.002275 9 C 0.093394 -0.055731 -0.010545 -0.020969 -0.018435 0.000218 10 C -0.055687 -0.052492 0.001082 -0.006373 -0.055675 0.000009 11 H -0.010524 0.001082 -0.000290 -0.000561 0.000187 -0.000016 12 H -0.021008 -0.006391 -0.000562 0.000957 0.000460 0.000396 13 C -0.018435 -0.055721 0.000187 0.000460 0.093421 0.000215 14 H 0.000217 0.000008 -0.000016 0.000394 0.000214 0.000004 15 H 0.000187 0.001080 0.000000 -0.000011 -0.010506 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021014 0.000397 7 8 9 10 11 12 1 C 0.003387 0.000551 0.093394 -0.055687 -0.010524 -0.021008 2 C -0.044506 -0.049740 -0.055731 -0.052492 0.001082 -0.006391 3 H -0.000062 -0.000042 -0.010545 0.001082 -0.000290 -0.000562 4 H -0.000042 0.001855 -0.020969 -0.006373 -0.000561 0.000957 5 C 0.387641 0.397062 -0.018435 -0.055675 0.000187 0.000460 6 H -0.002381 0.002275 0.000218 0.000009 -0.000016 0.000396 7 H 0.471827 -0.024083 0.000187 0.001080 0.000000 -0.000011 8 H -0.024083 0.474399 0.000461 -0.006376 -0.000011 -0.000005 9 C 0.000187 0.000461 5.372909 0.438382 0.387635 0.397081 10 C 0.001080 -0.006376 0.438382 5.303577 -0.044491 -0.049741 11 H 0.000000 -0.000011 0.387635 -0.044491 0.471824 -0.024092 12 H -0.000011 -0.000005 0.397081 -0.049741 -0.024092 0.474429 13 C -0.010527 -0.020974 -0.112833 0.438398 0.003386 0.000551 14 H -0.000016 0.000395 -0.042367 0.407681 -0.002381 0.002274 15 H -0.000289 -0.000560 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000561 0.000958 0.000554 -0.049749 -0.000042 0.001855 13 14 15 16 1 C -0.018435 0.000217 0.000187 0.000461 2 C -0.055721 0.000008 0.001080 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000394 -0.000011 -0.000005 5 C 0.093421 0.000214 -0.010506 -0.021014 6 H 0.000215 0.000004 -0.000016 0.000397 7 H -0.010527 -0.000016 -0.000289 -0.000561 8 H -0.020974 0.000395 -0.000560 0.000958 9 C -0.112833 -0.042367 0.003387 0.000554 10 C 0.438398 0.407681 -0.044500 -0.049749 11 H 0.003386 -0.002381 -0.000062 -0.000042 12 H 0.000551 0.002274 -0.000042 0.001855 13 C 5.372827 -0.042367 0.387645 0.397077 14 H -0.042367 0.468705 -0.002381 0.002275 15 H 0.387645 -0.002381 0.471819 -0.024089 16 H 0.397077 0.002275 -0.024089 0.474444 Mulliken atomic charges: 1 1 C -0.433318 2 C -0.225095 3 H 0.218375 4 H 0.223838 5 C -0.433304 6 H 0.207329 7 H 0.218357 8 H 0.223835 9 C -0.433326 10 C -0.225125 11 H 0.218356 12 H 0.223848 13 C -0.433311 14 H 0.207359 15 H 0.218338 16 H 0.223844 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008895 2 C -0.017765 5 C 0.008888 9 C 0.008878 10 C -0.017765 13 C 0.008870 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 570.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3640 YY= -35.6461 ZZ= -36.8788 XY= 0.0003 XZ= 2.0272 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4010 YY= 3.3169 ZZ= 2.0841 XY= 0.0003 XZ= 2.0272 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0098 YYY= -0.0028 ZZZ= -0.0002 XYY= -0.0007 XXY= 0.0046 XXZ= -0.0064 XZZ= 0.0029 YZZ= -0.0014 YYZ= 0.0010 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8073 YYYY= -308.2535 ZZZZ= -86.4818 XXXY= 0.0018 XXXZ= 13.2651 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= 2.6530 ZZZY= -0.0001 XXYY= -111.4955 XXZZ= -73.4879 YYZZ= -68.8250 XXYZ= -0.0002 YYXZ= 4.0242 ZZXY= 0.0001 N-N= 2.317383107578D+02 E-N=-1.001816792736D+03 KE= 2.312257213389D+02 1|1|UNPC-CHWS-LAP66|FTS|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||# opt=(t s,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.9813536809,1.2066934295,0.237202282|C,1.4071015118,0.0007736629,-0. 3056039122|H,1.2955036779,2.1263972506,-0.22458333|H,0.8485697821,1.27 85798137,1.3007747104|C,0.982884904,-1.2056912885,0.2372570128|H,1.779 1737268,0.0009804768,-1.3150747008|H,1.2986489814,-2.1249395096,-0.224 3077722|H,0.8499608329,-1.2775712261,1.3007998321|C,-0.9828423855,1.20 54847906,-0.2372267414|C,-1.4073530345,-0.0009502866,0.3054229995|H,-1 .2984436761,2.1248312739,0.2242796569|H,-0.8496226777,1.2774708567,-1. 3007410279|C,-0.9814108079,-1.2068810573,-0.2372921596|H,-1.7802998751 ,-0.0012057585,1.3145622836|H,-1.2963971095,-2.126549662,0.2239657562| H,-0.8478615316,-1.2785177659,-1.3007768894||Version=EM64W-G09RevC.01| State=1-A|HF=-231.6193221|RMSD=2.681e-009|RMSF=3.961e-005|Dipole=-0.00 01029,0.0001713,0.0000044|Quadrupole=-4.0732145,2.4660114,1.6072032,-0 .0039935,-1.3954512,-0.0008434|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:44:31 2012.