Entering Link 1 = C:\G09W\l1.exe PID= 2872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2012 ****************************************** %mem=500MB %chk=D:\Module 3\Transition\Chair_TS_optfreqredun.chk ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=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=1,16=1,25=1,30=1,71=1,116=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=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Chair_TS_optfreqredun --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44013 -0.00059 0.3049 H 1.80197 -0.00173 1.31824 C 1.07004 -1.20793 -0.25474 H 1.3572 -2.12965 0.21637 H 0.89465 -1.27391 -1.31118 C 1.07083 1.20808 -0.2526 H 0.89691 1.27646 -1.30911 H 1.35843 2.1285 0.22082 C -1.44025 -0.00028 -0.30486 H -1.80374 -0.00126 -1.3176 C -1.07018 -1.2077 0.25464 H -1.35804 -2.12938 -0.21614 H -0.89438 -1.27365 1.31102 C -1.07038 1.20829 0.25253 H -0.89586 1.27652 1.30895 H -1.35827 2.12878 -0.22058 The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3812 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7859 estimate D2E/DX2 ! ! R5 R(1,13) 2.843 estimate D2E/DX2 ! ! R6 R(1,14) 2.7869 estimate D2E/DX2 ! ! R7 R(1,15) 2.8453 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7861 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5973 estimate D2E/DX2 ! ! R13 R(3,13) 2.5129 estimate D2E/DX2 ! ! R14 R(4,11) 2.5969 estimate D2E/DX2 ! ! R15 R(5,9) 2.8437 estimate D2E/DX2 ! ! R16 R(5,11) 2.5133 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0742 estimate D2E/DX2 ! ! R19 R(6,9) 2.7872 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5122 estimate D2E/DX2 ! ! R22 R(6,16) 2.5979 estimate D2E/DX2 ! ! R23 R(7,9) 2.8462 estimate D2E/DX2 ! ! R24 R(7,14) 2.5127 estimate D2E/DX2 ! ! R25 R(8,14) 2.5975 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0742 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0829 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0945 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.6352 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.6966 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7288 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8032 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9839 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4801 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.381 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.5245 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.3675 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3838 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3894 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3973 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2708 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0456 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7686 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.52 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.6802 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.008 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3635 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.5013 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.0245 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.7931 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.954 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5087 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0166 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4685 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.7704 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0172 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.4772 estimate D2E/DX2 ! ! A32 A(1,6,16) 123.7175 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0094 estimate D2E/DX2 ! ! A34 A(7,6,15) 118.9112 estimate D2E/DX2 ! ! A35 A(7,6,16) 80.6761 estimate D2E/DX2 ! ! A36 A(8,6,9) 128.3835 estimate D2E/DX2 ! ! A37 A(8,6,15) 84.9694 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.6318 estimate D2E/DX2 ! ! A39 A(9,6,15) 47.0117 estimate D2E/DX2 ! ! A40 A(9,6,16) 46.4874 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4698 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3793 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3795 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7174 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.5114 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3888 estimate D2E/DX2 ! ! A47 A(5,9,7) 53.2599 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.7833 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3485 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.8077 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.4697 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8879 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3631 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0968 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1021 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9798 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.5143 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0171 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5285 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.3975 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4713 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.6981 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.5261 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7657 estimate D2E/DX2 ! ! A65 A(5,11,12) 85.0576 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.9259 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0456 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7654 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.0024 estimate D2E/DX2 ! ! A70 A(1,14,7) 47.0117 estimate D2E/DX2 ! ! A71 A(1,14,8) 46.4941 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.4884 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.4167 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4704 estimate D2E/DX2 ! ! A75 A(7,14,15) 118.873 estimate D2E/DX2 ! ! A76 A(7,14,16) 85.001 estimate D2E/DX2 ! ! A77 A(8,14,9) 123.7386 estimate D2E/DX2 ! ! A78 A(8,14,15) 80.6417 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.6552 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.7684 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.0145 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0083 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4621 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.7719 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 115.869 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 93.0402 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -178.7211 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 27.9691 estimate D2E/DX2 ! ! D7 D(6,1,3,9) -48.39 estimate D2E/DX2 ! ! D8 D(6,1,3,12) -71.2188 estimate D2E/DX2 ! ! D9 D(14,1,3,4) -130.3821 estimate D2E/DX2 ! ! D10 D(14,1,3,5) 76.308 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.051 estimate D2E/DX2 ! ! D12 D(14,1,3,12) -22.8798 estimate D2E/DX2 ! ! D13 D(15,1,3,4) -110.8173 estimate D2E/DX2 ! ! D14 D(15,1,3,5) 95.8729 estimate D2E/DX2 ! ! D15 D(15,1,3,9) 19.5138 estimate D2E/DX2 ! ! D16 D(15,1,3,12) -3.315 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 167.6826 estimate D2E/DX2 ! ! D18 D(2,1,6,8) 14.4329 estimate D2E/DX2 ! ! D19 D(2,1,6,9) -115.8854 estimate D2E/DX2 ! ! D20 D(2,1,6,16) -93.2646 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -28.0601 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 178.6902 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 48.3719 estimate D2E/DX2 ! ! D24 D(3,1,6,16) 70.9927 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -76.4761 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 130.2742 estimate D2E/DX2 ! ! D27 D(11,1,6,9) -0.0442 estimate D2E/DX2 ! ! D28 D(11,1,6,16) 22.5767 estimate D2E/DX2 ! ! D29 D(13,1,6,7) -96.0933 estimate D2E/DX2 ! ! D30 D(13,1,6,8) 110.657 estimate D2E/DX2 ! ! D31 D(13,1,6,9) -19.6613 estimate D2E/DX2 ! ! D32 D(13,1,6,16) 2.9595 estimate D2E/DX2 ! ! D33 D(2,1,11,4) -83.2396 estimate D2E/DX2 ! ! D34 D(2,1,11,5) -141.3878 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.1713 estimate D2E/DX2 ! ! D36 D(2,1,11,12) -114.1181 estimate D2E/DX2 ! ! D37 D(6,1,11,4) 153.6782 estimate D2E/DX2 ! ! D38 D(6,1,11,5) 95.53 estimate D2E/DX2 ! ! D39 D(6,1,11,9) 0.0891 estimate D2E/DX2 ! ! D40 D(6,1,11,12) 122.7997 estimate D2E/DX2 ! ! D41 D(14,1,11,4) 177.3024 estimate D2E/DX2 ! ! D42 D(14,1,11,5) 119.1542 estimate D2E/DX2 ! ! D43 D(14,1,11,9) 23.7133 estimate D2E/DX2 ! ! D44 D(14,1,11,12) 146.4239 estimate D2E/DX2 ! ! D45 D(15,1,11,4) -156.644 estimate D2E/DX2 ! ! D46 D(15,1,11,5) 145.2078 estimate D2E/DX2 ! ! D47 D(15,1,11,9) 49.7669 estimate D2E/DX2 ! ! D48 D(15,1,11,12) 172.4775 estimate D2E/DX2 ! ! D49 D(2,1,14,7) 141.3437 estimate D2E/DX2 ! ! D50 D(2,1,14,8) 83.1838 estimate D2E/DX2 ! ! D51 D(2,1,14,9) -122.9799 estimate D2E/DX2 ! ! D52 D(2,1,14,16) 114.3782 estimate D2E/DX2 ! ! D53 D(3,1,14,7) -95.5735 estimate D2E/DX2 ! ! D54 D(3,1,14,8) -153.7334 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.1029 estimate D2E/DX2 ! ! D56 D(3,1,14,16) -122.5389 estimate D2E/DX2 ! ! D57 D(11,1,14,7) -119.3902 estimate D2E/DX2 ! ! D58 D(11,1,14,8) -177.5501 estimate D2E/DX2 ! ! D59 D(11,1,14,9) -23.7138 estimate D2E/DX2 ! ! D60 D(11,1,14,16) -146.3556 estimate D2E/DX2 ! ! D61 D(13,1,14,7) -145.4589 estimate D2E/DX2 ! ! D62 D(13,1,14,8) 156.3812 estimate D2E/DX2 ! ! D63 D(13,1,14,9) -49.7825 estimate D2E/DX2 ! ! D64 D(13,1,14,16) -172.4243 estimate D2E/DX2 ! ! D65 D(1,3,9,6) 23.7209 estimate D2E/DX2 ! ! D66 D(1,3,9,7) 49.772 estimate D2E/DX2 ! ! D67 D(1,3,9,10) 123.2183 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.1029 estimate D2E/DX2 ! ! D69 D(4,3,9,6) 146.4123 estimate D2E/DX2 ! ! D70 D(4,3,9,7) 172.4634 estimate D2E/DX2 ! ! D71 D(4,3,9,10) -114.0903 estimate D2E/DX2 ! ! D72 D(4,3,9,14) 122.7943 estimate D2E/DX2 ! ! D73 D(12,3,9,6) 177.2961 estimate D2E/DX2 ! ! D74 D(12,3,9,7) -156.6528 estimate D2E/DX2 ! ! D75 D(12,3,9,10) -83.2065 estimate D2E/DX2 ! ! D76 D(12,3,9,14) 153.6781 estimate D2E/DX2 ! ! D77 D(13,3,9,6) 119.1489 estimate D2E/DX2 ! ! D78 D(13,3,9,7) 145.2 estimate D2E/DX2 ! ! D79 D(13,3,9,10) -141.3537 estimate D2E/DX2 ! ! D80 D(13,3,9,14) 95.5309 estimate D2E/DX2 ! ! D81 D(11,3,13,1) -115.7436 estimate D2E/DX2 ! ! D82 D(3,5,9,11) -54.1586 estimate D2E/DX2 ! ! D83 D(1,6,9,3) -23.7217 estimate D2E/DX2 ! ! D84 D(1,6,9,5) -49.7888 estimate D2E/DX2 ! ! D85 D(1,6,9,10) -123.0341 estimate D2E/DX2 ! ! D86 D(1,6,9,11) 0.0891 estimate D2E/DX2 ! ! D87 D(8,6,9,3) -146.346 estimate D2E/DX2 ! ! D88 D(8,6,9,5) -172.413 estimate D2E/DX2 ! ! D89 D(8,6,9,10) 114.3417 estimate D2E/DX2 ! ! D90 D(8,6,9,11) -122.5352 estimate D2E/DX2 ! ! D91 D(15,6,9,3) -119.382 estimate D2E/DX2 ! ! D92 D(15,6,9,5) -145.449 estimate D2E/DX2 ! ! D93 D(15,6,9,10) 141.3057 estimate D2E/DX2 ! ! D94 D(15,6,9,11) -95.5712 estimate D2E/DX2 ! ! D95 D(16,6,9,3) -177.5446 estimate D2E/DX2 ! ! D96 D(16,6,9,5) 156.3884 estimate D2E/DX2 ! ! D97 D(16,6,9,10) 83.143 estimate D2E/DX2 ! ! D98 D(16,6,9,11) -153.7338 estimate D2E/DX2 ! ! D99 D(14,6,15,1) 115.5383 estimate D2E/DX2 ! ! D100 D(6,7,9,14) 54.3411 estimate D2E/DX2 ! ! D101 D(6,9,11,1) -0.0442 estimate D2E/DX2 ! ! D102 D(6,9,11,4) -22.8684 estimate D2E/DX2 ! ! D103 D(6,9,11,12) -130.4214 estimate D2E/DX2 ! ! D104 D(6,9,11,13) 76.2913 estimate D2E/DX2 ! ! D105 D(7,9,11,1) 19.5177 estimate D2E/DX2 ! ! D106 D(7,9,11,4) -3.3066 estimate D2E/DX2 ! ! D107 D(7,9,11,12) -110.8595 estimate D2E/DX2 ! ! D108 D(7,9,11,13) 95.8531 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9697 estimate D2E/DX2 ! ! D110 D(10,9,11,4) 93.1454 estimate D2E/DX2 ! ! D111 D(10,9,11,12) -14.4075 estimate D2E/DX2 ! ! D112 D(10,9,11,13) -167.6949 estimate D2E/DX2 ! ! D113 D(14,9,11,1) -48.3641 estimate D2E/DX2 ! ! D114 D(14,9,11,4) -71.1884 estimate D2E/DX2 ! ! D115 D(14,9,11,12) -178.7413 estimate D2E/DX2 ! ! D116 D(14,9,11,13) 27.9714 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.051 estimate D2E/DX2 ! ! D118 D(3,9,14,8) 22.567 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -76.4512 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 130.3134 estimate D2E/DX2 ! ! D121 D(5,9,14,1) -19.6655 estimate D2E/DX2 ! ! D122 D(5,9,14,8) 2.9524 estimate D2E/DX2 ! ! D123 D(5,9,14,15) -96.0658 estimate D2E/DX2 ! ! D124 D(5,9,14,16) 110.6989 estimate D2E/DX2 ! ! D125 D(10,9,14,1) -115.9857 estimate D2E/DX2 ! ! D126 D(10,9,14,8) -93.3678 estimate D2E/DX2 ! ! D127 D(10,9,14,15) 167.614 estimate D2E/DX2 ! ! D128 D(10,9,14,16) 14.3787 estimate D2E/DX2 ! ! D129 D(11,9,14,1) 48.3472 estimate D2E/DX2 ! ! D130 D(11,9,14,8) 70.9652 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -28.053 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 178.7116 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 1.440129 -0.000589 0.304898 2 1 0 1.801972 -0.001733 1.318243 3 6 0 1.070044 -1.207928 -0.254743 4 1 0 1.357199 -2.129654 0.216367 5 1 0 0.894655 -1.273909 -1.311179 6 6 0 1.070832 1.208085 -0.252604 7 1 0 0.896908 1.276456 -1.309113 8 1 0 1.358433 2.128497 0.220822 9 6 0 -1.440255 -0.000277 -0.304857 10 1 0 -1.803741 -0.001264 -1.317601 11 6 0 -1.070184 -1.207696 0.254645 12 1 0 -1.358039 -2.129377 -0.216143 13 1 0 -0.894378 -1.273647 1.311018 14 6 0 -1.070380 1.208294 0.252531 15 1 0 -0.895855 1.276516 1.308952 16 1 0 -1.358272 2.128782 -0.220581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.381242 2.113033 0.000000 4 H 2.132519 2.437212 1.074236 0.000000 5 H 2.128518 3.058679 1.072927 1.810979 0.000000 6 C 1.381333 2.113240 2.416014 3.382668 2.704055 7 H 2.128606 3.058743 2.704411 3.760392 2.550367 8 H 2.132311 2.436994 3.382464 4.258154 3.760117 9 C 2.944217 3.625808 2.786131 3.554106 2.843699 10 H 3.627010 4.466412 3.293075 4.107876 2.983455 11 C 2.785912 3.291636 2.200011 2.596856 2.513320 12 H 3.554289 4.106930 2.597334 2.749470 2.646801 13 H 2.843040 2.981295 2.512942 2.645866 3.174359 14 C 2.786897 3.293981 3.267547 4.127511 3.530988 15 H 2.845337 2.985344 3.533039 4.227528 4.071324 16 H 3.555474 4.110257 4.126926 5.069417 4.224144 6 7 8 9 10 6 C 0.000000 7 H 1.072910 0.000000 8 H 1.074246 1.810988 0.000000 9 C 2.787189 2.846210 3.555372 0.000000 10 H 3.295439 2.987667 4.111201 1.075999 0.000000 11 C 3.267606 3.533526 4.126683 1.381252 2.113183 12 H 4.127880 4.228365 5.069483 2.132533 2.437361 13 H 3.530716 4.071464 4.223538 2.128498 3.058683 14 C 2.199988 2.512688 2.597482 1.381352 2.113330 15 H 2.512170 3.173053 2.644185 2.128603 3.058719 16 H 2.597933 2.645222 2.752331 2.132304 2.437005 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.072932 1.810933 0.000000 14 C 2.415991 3.382669 2.703961 0.000000 15 H 2.704305 3.760271 2.550164 1.072912 0.000000 16 H 3.382444 4.258162 3.759989 1.074251 1.810983 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 1.440129 -0.000589 0.304898 2 1 0 1.801972 -0.001733 1.318243 3 6 0 1.070044 -1.207928 -0.254743 4 1 0 1.357199 -2.129654 0.216367 5 1 0 0.894655 -1.273909 -1.311179 6 6 0 1.070832 1.208085 -0.252604 7 1 0 0.896908 1.276456 -1.309113 8 1 0 1.358433 2.128497 0.220822 9 6 0 -1.440255 -0.000277 -0.304857 10 1 0 -1.803741 -0.001264 -1.317601 11 6 0 -1.070184 -1.207696 0.254645 12 1 0 -1.358039 -2.129377 -0.216143 13 1 0 -0.894378 -1.273647 1.311018 14 6 0 -1.070380 1.208294 0.252531 15 1 0 -0.895855 1.276516 1.308952 16 1 0 -1.358272 2.128782 -0.220581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616035 3.6642693 2.3302498 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7251878914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615184980 A.U. after 11 cycles Convg = 0.3596D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08958 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75810 -0.74720 -0.65312 -0.63692 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52963 -0.51246 -0.50419 -0.49621 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16896 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31966 0.32721 0.32985 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41752 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58238 0.58633 0.87533 0.88082 0.88577 Alpha virt. eigenvalues -- 0.93208 0.98203 0.99649 1.06224 1.07156 Alpha virt. eigenvalues -- 1.07225 1.08351 1.11642 1.13233 1.18320 Alpha virt. eigenvalues -- 1.24304 1.30018 1.30326 1.31633 1.33880 Alpha virt. eigenvalues -- 1.34740 1.38109 1.40395 1.41089 1.43297 Alpha virt. eigenvalues -- 1.46202 1.51042 1.60781 1.64805 1.65650 Alpha virt. eigenvalues -- 1.75789 1.86355 1.97277 2.23373 2.26208 Alpha virt. eigenvalues -- 2.66232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272765 0.405897 0.441346 -0.046096 -0.051664 0.441285 2 H 0.405897 0.464324 -0.040952 -0.002138 0.002197 -0.040914 3 C 0.441346 -0.040952 5.304247 0.389708 0.397084 -0.105994 4 H -0.046096 -0.002138 0.389708 0.470857 -0.023604 0.003063 5 H -0.051664 0.002197 0.397084 -0.023604 0.469695 0.000588 6 C 0.441285 -0.040914 -0.105994 0.003063 0.000588 5.304068 7 H -0.051653 0.002196 0.000583 -0.000016 0.001813 0.397091 8 H -0.046144 -0.002144 0.003067 -0.000058 -0.000016 0.389724 9 C -0.038511 0.000027 -0.036332 0.000512 -0.003740 -0.036238 10 H 0.000026 0.000003 0.000127 -0.000007 0.000267 0.000136 11 C -0.036369 0.000128 0.096337 -0.006597 -0.011829 -0.016857 12 H 0.000512 -0.000007 -0.006580 -0.000047 -0.000244 0.000124 13 H -0.003755 0.000269 -0.011856 -0.000245 0.000524 0.000323 14 C -0.036286 0.000137 -0.016859 0.000124 0.000324 0.096446 15 H -0.003741 0.000266 0.000321 -0.000005 0.000002 -0.011872 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006565 7 8 9 10 11 12 1 C -0.051653 -0.046144 -0.038511 0.000026 -0.036369 0.000512 2 H 0.002196 -0.002144 0.000027 0.000003 0.000128 -0.000007 3 C 0.000583 0.003067 -0.036332 0.000127 0.096337 -0.006580 4 H -0.000016 -0.000058 0.000512 -0.000007 -0.006597 -0.000047 5 H 0.001813 -0.000016 -0.003740 0.000267 -0.011829 -0.000244 6 C 0.397091 0.389724 -0.036238 0.000136 -0.016857 0.000124 7 H 0.469688 -0.023612 -0.003723 0.000263 0.000321 -0.000005 8 H -0.023612 0.470982 0.000512 -0.000007 0.000124 0.000000 9 C -0.003723 0.000512 5.272764 0.405894 0.441324 -0.046091 10 H 0.000263 -0.000007 0.405894 0.464215 -0.040915 -0.002137 11 C 0.000321 0.000124 0.441324 -0.040915 5.304250 0.389706 12 H -0.000005 0.000000 -0.046091 -0.002137 0.389706 0.470875 13 H 0.000002 -0.000005 -0.051678 0.002196 0.397107 -0.023613 14 C -0.011839 -0.006582 0.441263 -0.040887 -0.105993 0.003062 15 H 0.000523 -0.000248 -0.051665 0.002194 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046143 -0.002143 0.003067 -0.000058 13 14 15 16 1 C -0.003755 -0.036286 -0.003741 0.000512 2 H 0.000269 0.000137 0.000266 -0.000007 3 C -0.011856 -0.016859 0.000321 0.000124 4 H -0.000245 0.000124 -0.000005 0.000000 5 H 0.000524 0.000324 0.000002 -0.000005 6 C 0.000323 0.096446 -0.011872 -0.006565 7 H 0.000002 -0.011839 0.000523 -0.000246 8 H -0.000005 -0.006582 -0.000248 -0.000047 9 C -0.051678 0.441263 -0.051665 -0.046143 10 H 0.002196 -0.040887 0.002194 -0.002143 11 C 0.397107 -0.105993 0.000588 0.003067 12 H -0.023613 0.003062 -0.000016 -0.000058 13 H 0.469736 0.000591 0.001812 -0.000016 14 C 0.000591 5.304085 0.397115 0.389725 15 H 0.001812 0.397115 0.469721 -0.023615 16 H -0.000016 0.389725 -0.023615 0.470995 Mulliken atomic charges: 1 1 C -0.248127 2 H 0.210717 3 C -0.414370 4 H 0.214551 5 H 0.218608 6 C -0.414406 7 H 0.218616 8 H 0.214455 9 C -0.248175 10 H 0.210774 11 C -0.414391 12 H 0.214519 13 H 0.218609 14 C -0.414424 15 H 0.218621 16 H 0.214424 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037411 3 C 0.018789 6 C 0.018665 9 C -0.037401 11 C 0.018736 14 C 0.018621 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0023 Z= 0.0001 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9804 YY= -35.6211 ZZ= -36.6072 XY= 0.0011 XZ= 1.9037 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2442 YY= 3.1151 ZZ= 2.1291 XY= 0.0011 XZ= 1.9037 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0189 YYY= -0.0185 ZZZ= 0.0012 XYY= -0.0008 XXY= -0.0028 XXZ= -0.0104 XZZ= 0.0019 YZZ= 0.0054 YYZ= 0.0013 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8851 YYYY= -307.7674 ZZZZ= -87.0921 XXXY= 0.0078 XXXZ= 13.5484 YYYX= 0.0029 YYYZ= -0.0020 ZZZX= 2.5916 ZZZY= -0.0008 XXYY= -116.4079 XXZZ= -78.7457 YYZZ= -68.7585 XXYZ= -0.0016 YYXZ= 4.1322 ZZXY= 0.0005 N-N= 2.277251878914D+02 E-N=-9.937233110974D+02 KE= 2.311161186963D+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 -0.000034533 -0.000001328 0.000071145 2 1 0.000053376 0.000013150 -0.000025745 3 6 -0.010991472 0.000005474 0.002627890 4 1 0.000026647 -0.000001872 -0.000002210 5 1 -0.000004535 -0.000012054 0.000013900 6 6 -0.010996309 -0.000029925 0.002580712 7 1 -0.000001982 0.000003282 0.000000868 8 1 -0.000009556 0.000021386 -0.000023558 9 6 -0.000027275 0.000013777 -0.000017563 10 1 0.000010269 0.000005826 0.000002281 11 6 0.010975270 0.000007497 -0.002628408 12 1 -0.000012816 0.000000451 -0.000007193 13 1 0.000009397 -0.000009995 -0.000019494 14 6 0.010984824 -0.000044188 -0.002589871 15 1 -0.000004225 0.000005508 -0.000004095 16 1 0.000022919 0.000023011 0.000021341 ------------------------------------------------------------------- Cartesian Forces: Max 0.010996309 RMS 0.003259777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325452 RMS 0.000461828 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006928 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440065 -0.000550 0.304926 2 1 0 1.801914 -0.001700 1.318269 3 6 0 1.069771 -1.207966 -0.254719 4 1 0 1.357081 -2.129784 0.216434 5 1 0 0.894521 -1.273993 -1.311255 6 6 0 1.070831 1.208148 -0.252605 7 1 0 0.896918 1.276515 -1.309130 8 1 0 1.358452 2.128557 0.220812 9 6 0 -1.440189 -0.000240 -0.304886 10 1 0 -1.803681 -0.001232 -1.317628 11 6 0 -1.069911 -1.207742 0.254617 12 1 0 -1.357918 -2.129513 -0.216212 13 1 0 -0.894251 -1.273715 1.311094 14 6 0 -1.070378 1.208357 0.252534 15 1 0 -0.895865 1.276571 1.308970 16 1 0 -1.358290 2.128843 -0.220569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.381367 2.113150 0.000000 4 H 2.132688 2.437347 1.074375 0.000000 5 H 2.128689 3.058837 1.073005 1.811125 0.000000 6 C 1.381349 2.113258 2.416114 3.382858 2.704227 7 H 2.128633 3.058770 2.704497 3.760581 2.550510 8 H 2.132330 2.437020 3.382580 4.258344 3.760293 9 C 2.944102 3.625723 2.785860 3.554076 2.843607 10 H 3.626923 4.466348 3.292827 4.107858 2.983330 11 C 2.785646 3.291393 2.199468 2.596519 2.513034 12 H 3.554263 4.106916 2.597000 2.749255 2.646605 13 H 2.842948 2.981171 2.512663 2.645681 3.174337 14 C 2.786849 3.293947 3.267439 4.127596 3.531051 15 H 2.845297 2.985310 3.532955 4.227607 4.071417 16 H 3.555453 4.110246 4.126855 5.069528 4.224221 6 7 8 9 10 6 C 0.000000 7 H 1.072923 0.000000 8 H 1.074245 1.810997 0.000000 9 C 2.787141 2.846170 3.555351 0.000000 10 H 3.295405 2.987633 4.111190 1.075999 0.000000 11 C 3.267502 3.533448 4.126618 1.381380 2.113300 12 H 4.127969 4.228450 5.069597 2.132707 2.437499 13 H 3.530771 4.071552 4.223605 2.128657 3.058832 14 C 2.199987 2.512707 2.597497 1.381370 2.113350 15 H 2.512189 3.173093 2.644223 2.128630 3.058746 16 H 2.597948 2.645258 2.752363 2.132325 2.437033 11 12 13 14 15 11 C 0.000000 12 H 1.074380 0.000000 13 H 1.073011 1.811088 0.000000 14 C 2.416100 3.382866 2.704118 0.000000 15 H 2.704397 3.760464 2.550288 1.072924 0.000000 16 H 3.382567 4.258358 3.760149 1.074250 1.810992 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 1.440065 -0.000573 0.304926 2 1 0 1.801913 -0.001725 1.318269 3 6 0 1.069762 -1.207986 -0.254719 4 1 0 1.357066 -2.129807 0.216435 5 1 0 0.894512 -1.274012 -1.311254 6 6 0 1.070839 1.208127 -0.252605 7 1 0 0.896927 1.276496 -1.309130 8 1 0 1.358466 2.128534 0.220812 9 6 0 -1.440189 -0.000243 -0.304886 10 1 0 -1.803681 -0.001233 -1.317627 11 6 0 -1.069919 -1.207747 0.254618 12 1 0 -1.357933 -2.129517 -0.216212 13 1 0 -0.894260 -1.273722 1.311094 14 6 0 -1.070370 1.208351 0.252534 15 1 0 -0.895856 1.276565 1.308971 16 1 0 -1.358275 2.128839 -0.220569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612213 3.6647783 2.3303748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7243634109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196560 A.U. after 8 cycles Convg = 0.4281D-08 -V/T = 2.0022 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 -0.000053422 0.000031741 0.000017720 2 1 0.000051638 0.000009360 -0.000027691 3 6 -0.011010825 -0.000044053 0.002651132 4 1 0.000001613 0.000085031 -0.000048706 5 1 0.000015142 -0.000004557 0.000069066 6 6 -0.010915332 -0.000103395 0.002588631 7 1 -0.000010308 0.000002085 0.000013451 8 1 -0.000012946 0.000021535 -0.000019484 9 6 -0.000008259 0.000044998 0.000035055 10 1 0.000012014 0.000002439 0.000003987 11 6 0.010994730 -0.000032923 -0.002649750 12 1 0.000011859 0.000085827 0.000039170 13 1 -0.000009852 -0.000005442 -0.000075258 14 6 0.010903709 -0.000120517 -0.002597762 15 1 0.000004108 0.000004629 -0.000016714 16 1 0.000026131 0.000023241 0.000017153 ------------------------------------------------------------------- Cartesian Forces: Max 0.011010825 RMS 0.003252335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002310149 RMS 0.000458627 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006933 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440065 -0.000628 0.304926 2 1 0 1.801913 -0.001766 1.318269 3 6 0 1.070042 -1.207991 -0.254745 4 1 0 1.357218 -2.129714 0.216357 5 1 0 0.894665 -1.273967 -1.311195 6 6 0 1.070559 1.208123 -0.252580 7 1 0 0.896775 1.276540 -1.309189 8 1 0 1.358315 2.128628 0.220889 9 6 0 -1.440189 -0.000315 -0.304886 10 1 0 -1.803681 -0.001297 -1.317628 11 6 0 -1.070182 -1.207760 0.254648 12 1 0 -1.358057 -2.129438 -0.216131 13 1 0 -0.894388 -1.273703 1.311036 14 6 0 -1.070107 1.208339 0.252504 15 1 0 -0.895728 1.276585 1.309028 16 1 0 -1.358152 2.128918 -0.220650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076011 0.000000 3 C 1.381258 2.113051 0.000000 4 H 2.132538 2.437238 1.074235 0.000000 5 H 2.128545 3.058706 1.072939 1.810987 0.000000 6 C 1.381458 2.113357 2.416114 3.382784 2.704141 7 H 2.128777 3.058901 2.704583 3.760568 2.550510 8 H 2.132481 2.437129 3.382654 4.258344 3.760307 9 C 2.944102 3.625722 2.786083 3.554085 2.843658 10 H 3.626923 4.466348 3.293041 4.107865 2.983421 11 C 2.785863 3.291602 2.200009 2.596870 2.513338 12 H 3.554267 4.106919 2.597349 2.749502 2.646838 13 H 2.843000 2.981261 2.512961 2.645904 3.174399 14 C 2.786631 3.293738 3.267444 4.127446 3.530911 15 H 2.845246 2.985220 3.533094 4.227596 4.071412 16 H 3.555448 4.110243 4.127015 5.069532 4.224228 6 7 8 9 10 6 C 0.000000 7 H 1.072989 0.000000 8 H 1.074386 1.811135 0.000000 9 C 2.786918 2.846118 3.555342 0.000000 10 H 3.295190 2.987541 4.111183 1.075999 0.000000 11 C 3.267497 3.533589 4.126768 1.381270 2.113202 12 H 4.127809 4.228443 5.069593 2.132554 2.437388 13 H 3.530633 4.071558 4.223617 2.128525 3.058710 14 C 2.199445 2.512402 2.597145 1.381481 2.113448 15 H 2.511890 3.173032 2.644000 2.128762 3.058869 16 H 2.597598 2.645025 2.752116 2.132478 2.437144 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072944 1.810942 0.000000 14 C 2.416100 3.382793 2.704052 0.000000 15 H 2.704463 3.760431 2.550288 1.072991 0.000000 16 H 3.382640 4.258358 3.760182 1.074388 1.811139 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 1.440065 -0.000605 0.304926 2 1 0 1.801913 -0.001741 1.318269 3 6 0 1.070050 -1.207971 -0.254745 4 1 0 1.357232 -2.129692 0.216357 5 1 0 0.894673 -1.273949 -1.311195 6 6 0 1.070550 1.208143 -0.252580 7 1 0 0.896766 1.276559 -1.309189 8 1 0 1.358300 2.128650 0.220889 9 6 0 -1.440189 -0.000312 -0.304885 10 1 0 -1.803681 -0.001296 -1.317627 11 6 0 -1.070174 -1.207754 0.254648 12 1 0 -1.358043 -2.129434 -0.216131 13 1 0 -0.894379 -1.273695 1.311037 14 6 0 -1.070115 1.208345 0.252504 15 1 0 -0.895737 1.276592 1.309028 16 1 0 -1.358166 2.128922 -0.220650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612204 3.6647786 2.3303748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.7243542658 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.615196579 A.U. after 7 cycles Convg = 0.9906D-08 -V/T = 2.0022 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 -0.000053503 -0.000034153 0.000017552 2 1 0.000051672 0.000016982 -0.000027704 3 6 -0.010910339 0.000078917 0.002635867 4 1 0.000023216 -0.000002003 0.000001859 5 1 -0.000012836 -0.000010904 0.000026442 6 6 -0.011015678 0.000019650 0.002604206 7 1 0.000017716 -0.000004394 0.000055967 8 1 -0.000034711 -0.000065617 -0.000070342 9 6 -0.000008180 -0.000017231 0.000035221 10 1 0.000011985 0.000009259 0.000004000 11 6 0.010894021 0.000083842 -0.002636361 12 1 -0.000009563 0.000000242 -0.000011374 13 1 0.000017710 -0.000009165 -0.000032075 14 6 0.011004327 -0.000003744 -0.002611469 15 1 -0.000023505 0.000000792 -0.000059777 16 1 0.000047669 -0.000062471 0.000067987 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015678 RMS 0.003252278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313951 RMS 0.000458617 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 --- -0.02327 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02535 0.03355 0.03812 0.03856 0.03920 Eigenvalues --- 0.04144 0.04220 0.04426 0.04915 0.04927 Eigenvalues --- 0.05012 0.05098 0.05630 0.05876 0.06217 Eigenvalues --- 0.06546 0.06581 0.06712 0.09484 0.09883 Eigenvalues --- 0.10293 0.10374 0.12326 0.25375 0.25537 Eigenvalues --- 0.25724 0.26711 0.27797 0.28262 0.28827 Eigenvalues --- 0.28831 0.32190 0.32758 0.33120 0.33527 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31198 0.31152 -0.23778 0.23725 -0.23701 R12 R24 R16 R21 R13 1 0.23650 -0.16381 0.16364 -0.16091 0.16076 RFO step: Lambda0=3.739624825D-09 Lambda=-4.99165992D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853230 RMS(Int)= 0.00010908 Iteration 2 RMS(Cart)= 0.00007564 RMS(Int)= 0.00007476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00001 0.00000 -0.00130 -0.00130 2.03206 R2 2.61017 0.00060 0.00000 0.00289 0.00276 2.61293 R3 2.61034 0.00061 0.00000 0.00292 0.00279 2.61313 R4 5.26461 -0.00133 0.00000 -0.07028 -0.07023 5.19438 R5 5.37257 -0.00056 0.00000 -0.03446 -0.03446 5.33811 R6 5.26647 -0.00134 0.00000 -0.07022 -0.07017 5.19630 R7 5.37691 -0.00056 0.00000 -0.03441 -0.03440 5.34250 R8 2.03001 0.00059 0.00000 0.00069 0.00064 2.03066 R9 2.02754 0.00038 0.00000 0.00083 0.00084 2.02838 R10 5.26503 -0.00136 0.00000 -0.07074 -0.07070 5.19433 R11 4.15742 -0.00232 0.00000 -0.10205 -0.10206 4.05536 R12 4.90825 -0.00136 0.00000 -0.07378 -0.07374 4.83451 R13 4.74877 -0.00112 0.00000 -0.05884 -0.05884 4.68993 R14 4.90735 -0.00136 0.00000 -0.07382 -0.07379 4.83356 R15 5.37381 -0.00056 0.00000 -0.03533 -0.03532 5.33849 R16 4.74949 -0.00115 0.00000 -0.05994 -0.05996 4.68953 R17 2.02751 0.00039 0.00000 0.00083 0.00084 2.02835 R18 2.03003 0.00060 0.00000 0.00069 0.00065 2.03068 R19 5.26702 -0.00136 0.00000 -0.07070 -0.07065 5.19638 R20 4.15738 -0.00233 0.00000 -0.10181 -0.10181 4.05557 R21 4.74731 -0.00111 0.00000 -0.05851 -0.05851 4.68881 R22 4.90938 -0.00137 0.00000 -0.07367 -0.07364 4.83574 R23 5.37856 -0.00056 0.00000 -0.03533 -0.03532 5.34324 R24 4.74829 -0.00115 0.00000 -0.05965 -0.05966 4.68863 R25 4.90853 -0.00138 0.00000 -0.07372 -0.07369 4.83484 R26 2.03334 -0.00001 0.00000 -0.00119 -0.00119 2.03216 R27 2.61019 0.00062 0.00000 0.00289 0.00277 2.61296 R28 2.61038 0.00062 0.00000 0.00292 0.00280 2.61318 R29 2.03002 0.00058 0.00000 0.00065 0.00059 2.03062 R30 2.02755 0.00039 0.00000 0.00086 0.00088 2.02843 R31 2.02751 0.00039 0.00000 0.00086 0.00088 2.02839 R32 2.03004 0.00059 0.00000 0.00065 0.00060 2.03064 A1 2.06093 0.00004 0.00000 0.00000 -0.00002 2.06092 A2 2.06114 0.00003 0.00000 0.00000 -0.00002 2.06111 A3 1.89604 0.00007 0.00000 0.00136 0.00135 1.89740 A4 1.51314 -0.00007 0.00000 -0.00221 -0.00219 1.51095 A5 1.89767 0.00007 0.00000 0.00129 0.00129 1.89896 A6 1.51500 -0.00007 0.00000 -0.00227 -0.00225 1.51275 A7 2.12902 -0.00016 0.00000 -0.00487 -0.00502 2.12400 A8 1.70135 -0.00001 0.00000 -0.00326 -0.00323 1.69812 A9 1.89161 0.00001 0.00000 -0.00378 -0.00383 1.88777 A10 1.70212 -0.00001 0.00000 -0.00325 -0.00322 1.69890 A11 1.89137 0.00001 0.00000 -0.00372 -0.00377 1.88760 A12 0.89682 0.00044 0.00000 0.01261 0.01271 0.90952 A13 1.00163 0.00042 0.00000 0.01189 0.01191 1.01355 A14 1.00177 0.00042 0.00000 0.01189 0.01191 1.01368 A15 0.92975 0.00033 0.00000 0.00919 0.00917 0.93892 A16 2.09519 -0.00020 0.00000 -0.00798 -0.00813 2.08706 A17 2.09036 -0.00001 0.00000 -0.00146 -0.00173 2.08863 A18 1.44025 0.00001 0.00000 0.00325 0.00323 1.44347 A19 2.15863 0.00039 0.00000 0.01433 0.01440 2.17303 A20 2.00727 -0.00015 0.00000 -0.00720 -0.00756 1.99971 A21 2.24037 0.00052 0.00000 0.01847 0.01855 2.25892 A22 1.50973 0.00015 0.00000 0.00916 0.00914 1.51887 A23 1.48396 0.00010 0.00000 0.00515 0.00515 1.48910 A24 1.41011 0.00023 0.00000 0.01121 0.01117 1.42127 A25 2.07614 0.00061 0.00000 0.02292 0.02292 2.09906 A26 0.81173 0.00041 0.00000 0.01088 0.01097 0.82270 A27 0.82059 0.00040 0.00000 0.01172 0.01178 0.83237 A28 0.72376 0.00035 0.00000 0.00926 0.00929 0.73305 A29 2.09039 -0.00001 0.00000 -0.00146 -0.00171 2.08867 A30 2.09470 -0.00020 0.00000 -0.00797 -0.00811 2.08659 A31 1.43950 0.00001 0.00000 0.00323 0.00321 1.44271 A32 2.15928 0.00039 0.00000 0.01424 0.01431 2.17359 A33 2.00729 -0.00016 0.00000 -0.00722 -0.00757 1.99972 A34 2.07539 0.00061 0.00000 0.02292 0.02291 2.09831 A35 1.40806 0.00024 0.00000 0.01130 0.01125 1.41932 A36 2.24072 0.00051 0.00000 0.01839 0.01847 2.25919 A37 1.48300 0.00010 0.00000 0.00514 0.00514 1.48813 A38 1.51201 0.00014 0.00000 0.00906 0.00904 1.52105 A39 0.82051 0.00040 0.00000 0.01170 0.01176 0.83227 A40 0.81136 0.00041 0.00000 0.01087 0.01096 0.82232 A41 0.72379 0.00035 0.00000 0.00922 0.00925 0.73304 A42 0.89674 0.00043 0.00000 0.01269 0.01278 0.90952 A43 1.00146 0.00043 0.00000 0.01235 0.01238 1.01384 A44 1.89748 0.00006 0.00000 0.00115 0.00115 1.89863 A45 1.70189 0.00000 0.00000 -0.00305 -0.00303 1.69887 A46 1.00162 0.00043 0.00000 0.01234 0.01238 1.01400 A47 0.92956 0.00036 0.00000 0.01006 0.01006 0.93962 A48 1.51465 -0.00008 0.00000 -0.00247 -0.00245 1.51220 A49 1.89104 0.00003 0.00000 -0.00311 -0.00315 1.88789 A50 1.89905 0.00005 0.00000 0.00110 0.00109 1.90014 A51 1.70117 0.00000 0.00000 -0.00307 -0.00304 1.69813 A52 1.51648 -0.00008 0.00000 -0.00252 -0.00250 1.51398 A53 1.89129 0.00003 0.00000 -0.00318 -0.00322 1.88807 A54 2.06118 0.00002 0.00000 0.00002 0.00000 2.06118 A55 2.06127 0.00002 0.00000 0.00004 0.00002 2.06129 A56 2.12895 -0.00014 0.00000 -0.00485 -0.00499 2.12395 A57 0.81183 0.00040 0.00000 0.01086 0.01095 0.82278 A58 0.82060 0.00041 0.00000 0.01194 0.01202 0.83262 A59 1.44039 0.00000 0.00000 0.00309 0.00306 1.44345 A60 2.24096 0.00052 0.00000 0.01844 0.01852 2.25948 A61 0.72381 0.00034 0.00000 0.00916 0.00919 0.73300 A62 2.15894 0.00037 0.00000 0.01413 0.01419 2.17313 A63 1.51016 0.00016 0.00000 0.00919 0.00917 1.51933 A64 1.40963 0.00027 0.00000 0.01209 0.01206 1.42169 A65 1.48454 0.00009 0.00000 0.00481 0.00479 1.48933 A66 2.07565 0.00063 0.00000 0.02365 0.02367 2.09932 A67 2.09519 -0.00019 0.00000 -0.00806 -0.00820 2.08699 A68 2.09030 -0.00008 0.00000 -0.00232 -0.00262 2.08769 A69 2.00717 -0.00011 0.00000 -0.00645 -0.00681 2.00036 A70 0.82051 0.00041 0.00000 0.01193 0.01200 0.83251 A71 0.81148 0.00040 0.00000 0.01085 0.01094 0.82241 A72 1.43969 0.00000 0.00000 0.00306 0.00303 1.44273 A73 2.24129 0.00051 0.00000 0.01837 0.01845 2.25974 A74 0.72379 0.00035 0.00000 0.00913 0.00916 0.73295 A75 2.07472 0.00063 0.00000 0.02366 0.02368 2.09841 A76 1.48355 0.00009 0.00000 0.00481 0.00479 1.48834 A77 2.15965 0.00037 0.00000 0.01403 0.01410 2.17374 A78 1.40746 0.00027 0.00000 0.01218 0.01216 1.41962 A79 1.51242 0.00015 0.00000 0.00909 0.00907 1.52149 A80 2.09035 -0.00008 0.00000 -0.00232 -0.00260 2.08775 A81 2.09465 -0.00018 0.00000 -0.00804 -0.00817 2.08648 A82 2.00727 -0.00011 0.00000 -0.00649 -0.00684 2.00044 D1 -0.25241 -0.00048 0.00000 -0.02217 -0.02212 -0.27453 D2 -2.92817 0.00046 0.00000 0.02006 0.02004 -2.90814 D3 2.02230 0.00009 0.00000 -0.00047 -0.00046 2.02183 D4 1.62386 -0.00012 0.00000 -0.00419 -0.00422 1.61964 D5 -3.11927 -0.00011 0.00000 -0.00181 -0.00178 -3.12105 D6 0.48815 0.00083 0.00000 0.04042 0.04038 0.52853 D7 -0.84456 0.00045 0.00000 0.01989 0.01988 -0.82469 D8 -1.24300 0.00025 0.00000 0.01617 0.01612 -1.22688 D9 -2.27560 -0.00057 0.00000 -0.02158 -0.02154 -2.29714 D10 1.33183 0.00037 0.00000 0.02064 0.02062 1.35244 D11 -0.00089 0.00000 0.00000 0.00011 0.00011 -0.00078 D12 -0.39933 -0.00021 0.00000 -0.00361 -0.00364 -0.40297 D13 -1.93413 -0.00041 0.00000 -0.01727 -0.01723 -1.95135 D14 1.67330 0.00052 0.00000 0.02495 0.02493 1.69823 D15 0.34058 0.00015 0.00000 0.00442 0.00443 0.34501 D16 -0.05786 -0.00005 0.00000 0.00070 0.00068 -0.05718 D17 2.92661 -0.00046 0.00000 -0.02003 -0.02000 2.90661 D18 0.25190 0.00047 0.00000 0.02206 0.02201 0.27391 D19 -2.02258 -0.00009 0.00000 0.00047 0.00046 -2.02212 D20 -1.62777 0.00012 0.00000 0.00426 0.00429 -1.62348 D21 -0.48974 -0.00083 0.00000 -0.04039 -0.04035 -0.53009 D22 3.11873 0.00011 0.00000 0.00170 0.00167 3.12040 D23 0.84425 -0.00045 0.00000 -0.01989 -0.01988 0.82437 D24 1.23906 -0.00024 0.00000 -0.01610 -0.01606 1.22300 D25 -1.33476 -0.00037 0.00000 -0.02053 -0.02050 -1.35526 D26 2.27371 0.00056 0.00000 0.02156 0.02152 2.29523 D27 -0.00077 0.00001 0.00000 -0.00003 -0.00003 -0.00080 D28 0.39404 0.00022 0.00000 0.00376 0.00380 0.39783 D29 -1.67714 -0.00052 0.00000 -0.02481 -0.02479 -1.70194 D30 1.93133 0.00041 0.00000 0.01727 0.01722 1.94855 D31 -0.34315 -0.00015 0.00000 -0.00432 -0.00433 -0.34748 D32 0.05165 0.00006 0.00000 -0.00053 -0.00050 0.05115 D33 -1.45281 0.00013 0.00000 0.00435 0.00437 -1.44844 D34 -2.46768 0.00005 0.00000 0.00283 0.00285 -2.46484 D35 2.14974 0.00005 0.00000 -0.00104 -0.00105 2.14869 D36 -1.99174 -0.00002 0.00000 -0.00255 -0.00258 -1.99432 D37 2.68219 0.00007 0.00000 0.00543 0.00545 2.68764 D38 1.66731 -0.00001 0.00000 0.00391 0.00394 1.67125 D39 0.00156 -0.00001 0.00000 0.00004 0.00004 0.00159 D40 2.14326 -0.00008 0.00000 -0.00147 -0.00149 2.14176 D41 3.09451 0.00001 0.00000 0.00106 0.00104 3.09555 D42 2.07963 -0.00007 0.00000 -0.00045 -0.00048 2.07916 D43 0.41388 -0.00008 0.00000 -0.00433 -0.00438 0.40950 D44 2.55558 -0.00014 0.00000 -0.00584 -0.00591 2.54967 D45 -2.73395 0.00005 0.00000 0.00190 0.00188 -2.73207 D46 2.53435 -0.00004 0.00000 0.00039 0.00036 2.53472 D47 0.86860 -0.00004 0.00000 -0.00348 -0.00353 0.86506 D48 3.01030 -0.00010 0.00000 -0.00500 -0.00507 3.00523 D49 2.46691 -0.00005 0.00000 -0.00285 -0.00286 2.46405 D50 1.45183 -0.00014 0.00000 -0.00433 -0.00435 1.44748 D51 -2.14640 -0.00006 0.00000 0.00085 0.00087 -2.14554 D52 1.99628 0.00000 0.00000 0.00241 0.00244 1.99872 D53 -1.66807 0.00001 0.00000 -0.00396 -0.00398 -1.67205 D54 -2.68315 -0.00007 0.00000 -0.00544 -0.00547 -2.68862 D55 0.00180 0.00000 0.00000 -0.00026 -0.00025 0.00154 D56 -2.13871 0.00007 0.00000 0.00130 0.00132 -2.13739 D57 -2.08375 0.00008 0.00000 0.00063 0.00065 -2.08310 D58 -3.09883 0.00000 0.00000 -0.00085 -0.00083 -3.09967 D59 -0.41388 0.00008 0.00000 0.00433 0.00438 -0.40950 D60 -2.55439 0.00014 0.00000 0.00589 0.00595 -2.54843 D61 -2.53874 0.00004 0.00000 -0.00023 -0.00021 -2.53895 D62 2.72937 -0.00004 0.00000 -0.00172 -0.00170 2.72767 D63 -0.86887 0.00004 0.00000 0.00347 0.00352 -0.86535 D64 -3.00937 0.00010 0.00000 0.00502 0.00509 -3.00428 D65 0.41401 -0.00007 0.00000 -0.00449 -0.00454 0.40947 D66 0.86869 -0.00004 0.00000 -0.00381 -0.00386 0.86482 D67 2.15057 0.00005 0.00000 -0.00128 -0.00129 2.14928 D68 0.00180 0.00000 0.00000 -0.00026 -0.00025 0.00154 D69 2.55538 -0.00014 0.00000 -0.00577 -0.00584 2.54954 D70 3.01005 -0.00011 0.00000 -0.00509 -0.00516 3.00490 D71 -1.99125 -0.00003 0.00000 -0.00255 -0.00258 -1.99383 D72 2.14316 -0.00007 0.00000 -0.00153 -0.00155 2.14162 D73 3.09440 0.00001 0.00000 0.00099 0.00097 3.09537 D74 -2.73411 0.00004 0.00000 0.00167 0.00164 -2.73246 D75 -1.45223 0.00013 0.00000 0.00421 0.00422 -1.44801 D76 2.68219 0.00008 0.00000 0.00523 0.00525 2.68744 D77 2.07954 -0.00009 0.00000 -0.00079 -0.00081 2.07873 D78 2.53422 -0.00005 0.00000 -0.00011 -0.00013 2.53408 D79 -2.46709 0.00003 0.00000 0.00243 0.00244 -2.46464 D80 1.66733 -0.00001 0.00000 0.00345 0.00348 1.67081 D81 -2.02011 -0.00006 0.00000 0.00030 0.00024 -2.01987 D82 -0.94525 0.00032 0.00000 0.01096 0.01114 -0.93410 D83 -0.41402 0.00007 0.00000 0.00450 0.00455 -0.40948 D84 -0.86898 0.00004 0.00000 0.00380 0.00385 -0.86513 D85 -2.14735 -0.00006 0.00000 0.00111 0.00112 -2.14623 D86 0.00155 -0.00001 0.00000 0.00004 0.00004 0.00159 D87 -2.55422 0.00014 0.00000 0.00583 0.00590 -2.54832 D88 -3.00917 0.00011 0.00000 0.00513 0.00520 -3.00398 D89 1.99564 0.00002 0.00000 0.00244 0.00247 1.99811 D90 -2.13864 0.00006 0.00000 0.00137 0.00139 -2.13725 D91 -2.08361 0.00009 0.00000 0.00096 0.00098 -2.08263 D92 -2.53856 0.00006 0.00000 0.00026 0.00028 -2.53828 D93 2.46625 -0.00003 0.00000 -0.00243 -0.00244 2.46381 D94 -1.66803 0.00001 0.00000 -0.00350 -0.00353 -1.67156 D95 -3.09874 0.00000 0.00000 -0.00077 -0.00075 -3.09949 D96 2.72949 -0.00004 0.00000 -0.00147 -0.00145 2.72804 D97 1.45112 -0.00013 0.00000 -0.00416 -0.00418 1.44694 D98 -2.68316 -0.00008 0.00000 -0.00523 -0.00526 -2.68842 D99 2.01652 0.00007 0.00000 -0.00017 -0.00011 2.01641 D100 0.94843 -0.00033 0.00000 -0.01109 -0.01127 0.93716 D101 -0.00077 0.00001 0.00000 -0.00003 -0.00003 -0.00080 D102 -0.39913 -0.00019 0.00000 -0.00377 -0.00380 -0.40293 D103 -2.27628 -0.00055 0.00000 -0.02156 -0.02152 -2.29780 D104 1.33153 0.00038 0.00000 0.02089 0.02085 1.35238 D105 0.34065 0.00015 0.00000 0.00412 0.00413 0.34478 D106 -0.05771 -0.00004 0.00000 0.00039 0.00036 -0.05735 D107 -1.93486 -0.00041 0.00000 -0.01741 -0.01736 -1.95222 D108 1.67295 0.00052 0.00000 0.02504 0.02501 1.69796 D109 2.02405 0.00008 0.00000 -0.00072 -0.00072 2.02334 D110 1.62569 -0.00011 0.00000 -0.00446 -0.00448 1.62121 D111 -0.25146 -0.00048 0.00000 -0.02225 -0.02220 -0.27366 D112 -2.92683 0.00045 0.00000 0.02019 0.02016 -2.90666 D113 -0.84411 0.00045 0.00000 0.01941 0.01940 -0.82471 D114 -1.24247 0.00026 0.00000 0.01568 0.01564 -1.22683 D115 -3.11962 -0.00011 0.00000 -0.00212 -0.00208 -3.12171 D116 0.48819 0.00082 0.00000 0.04033 0.04028 0.52848 D117 -0.00089 0.00000 0.00000 0.00011 0.00011 -0.00078 D118 0.39387 0.00019 0.00000 0.00391 0.00394 0.39781 D119 -1.33433 -0.00038 0.00000 -0.02079 -0.02075 -1.35508 D120 2.27440 0.00055 0.00000 0.02154 0.02150 2.29590 D121 -0.34323 -0.00015 0.00000 -0.00402 -0.00403 -0.34725 D122 0.05153 0.00005 0.00000 -0.00022 -0.00020 0.05133 D123 -1.67666 -0.00052 0.00000 -0.02492 -0.02489 -1.70156 D124 1.93206 0.00041 0.00000 0.01740 0.01736 1.94942 D125 -2.02433 -0.00008 0.00000 0.00072 0.00071 -2.02362 D126 -1.62957 0.00012 0.00000 0.00452 0.00454 -1.62503 D127 2.92542 -0.00045 0.00000 -0.02018 -0.02015 2.90526 D128 0.25096 0.00048 0.00000 0.02215 0.02210 0.27306 D129 0.84382 -0.00045 0.00000 -0.01942 -0.01941 0.82441 D130 1.23858 -0.00025 0.00000 -0.01562 -0.01558 1.22300 D131 -0.48962 -0.00082 0.00000 -0.04032 -0.04028 -0.52989 D132 3.11911 0.00010 0.00000 0.00201 0.00198 3.12108 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050876 0.001800 NO RMS Displacement 0.008529 0.001200 NO Predicted change in Energy=-2.041860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425853 -0.000579 0.304559 2 1 0 1.788480 -0.001674 1.316890 3 6 0 1.043194 -1.207531 -0.251057 4 1 0 1.343480 -2.126432 0.218161 5 1 0 0.884382 -1.278269 -1.310257 6 6 0 1.044023 1.207678 -0.249052 7 1 0 0.886649 1.280727 -1.308293 8 1 0 1.344703 2.125305 0.222428 9 6 0 -1.425632 -0.000267 -0.304664 10 1 0 -1.789638 -0.001217 -1.316555 11 6 0 -1.043261 -1.207315 0.250979 12 1 0 -1.344291 -2.126100 -0.217943 13 1 0 -0.884675 -1.277087 1.310301 14 6 0 -1.043499 1.207898 0.248997 15 1 0 -0.886187 1.279874 1.308343 16 1 0 -1.344513 2.125546 -0.222183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 C 1.382704 2.113765 0.000000 4 H 2.129202 2.433069 1.074577 0.000000 5 H 2.129158 3.057612 1.073373 1.807267 0.000000 6 C 1.382811 2.113983 2.415210 3.379978 2.707688 7 H 2.129267 3.057685 2.708077 3.761314 2.558997 8 H 2.129017 2.432864 3.379777 4.251739 3.761029 9 C 2.915840 3.599994 2.748720 3.530142 2.825008 10 H 3.601027 4.442743 3.258131 4.085134 2.963323 11 C 2.748747 3.257069 2.146005 2.557809 2.481592 12 H 3.530517 4.084502 2.558310 2.722921 2.622776 13 H 2.824807 2.961838 2.481805 2.622753 3.161786 14 C 2.749765 3.259381 3.230888 4.100777 3.511271 15 H 2.827131 2.965852 3.513036 4.214597 4.066457 16 H 3.531684 4.087720 4.100168 5.049606 4.211630 6 7 8 9 10 6 C 0.000000 7 H 1.073357 0.000000 8 H 1.074589 1.807272 0.000000 9 C 2.749803 2.827518 3.531379 0.000000 10 H 3.260463 2.967483 4.088356 1.075372 0.000000 11 C 3.230940 3.513721 4.099944 1.382719 2.113981 12 H 4.101109 4.215736 5.049660 2.129156 2.433190 13 H 3.510772 4.066576 4.210685 2.128619 3.057315 14 C 2.146113 2.481115 2.558486 1.382834 2.114151 15 H 2.481209 3.160654 2.621228 2.128745 3.057369 16 H 2.558965 2.621343 2.725722 2.128958 2.432880 11 12 13 14 15 11 C 0.000000 12 H 1.074557 0.000000 13 H 1.073397 1.807650 0.000000 14 C 2.415213 3.379949 2.706796 0.000000 15 H 2.707175 3.760328 2.556962 1.073378 0.000000 16 H 3.379733 4.251648 3.760036 1.074569 1.807688 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 1.426959 -0.000597 0.299093 2 1 0 1.793471 -0.001697 1.310024 3 6 0 1.042153 -1.207545 -0.255049 4 1 0 1.344226 -2.126449 0.213013 5 1 0 0.879273 -1.278281 -1.313631 6 6 0 1.043021 1.207665 -0.253048 7 1 0 0.881583 1.280715 -1.311677 8 1 0 1.345522 2.125288 0.217273 9 6 0 -1.426845 -0.000247 -0.299176 10 1 0 -1.794733 -0.001193 -1.309661 11 6 0 -1.042359 -1.207300 0.254996 12 1 0 -1.345200 -2.126082 -0.212766 13 1 0 -0.879707 -1.277075 1.313701 14 6 0 -1.042573 1.207912 0.253014 15 1 0 -0.881192 1.279886 1.311747 16 1 0 -1.345381 2.125564 -0.217008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680573 3.7777646 2.3752641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 228.9833655451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.617173094 A.U. after 11 cycles Convg = 0.7200D-08 -V/T = 2.0020 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 0.000676134 0.000030229 -0.000476184 2 1 0.000200976 0.000012788 0.000426539 3 6 -0.007857656 -0.000479417 0.002231975 4 1 -0.000367888 -0.000293991 0.000152385 5 1 -0.000407374 0.000281724 0.000115317 6 6 -0.007849886 0.000428521 0.002205667 7 1 -0.000407699 -0.000293291 0.000100869 8 1 -0.000402619 0.000311197 0.000132040 9 6 -0.000796869 0.000043357 0.000391315 10 1 -0.000116737 0.000007072 -0.000417634 11 6 0.007813387 -0.000322741 -0.002197152 12 1 0.000393564 -0.000320628 -0.000123511 13 1 0.000447466 0.000175627 -0.000141284 14 6 0.007809567 0.000263956 -0.002177264 15 1 0.000437688 -0.000184376 -0.000125689 16 1 0.000427945 0.000339973 -0.000097390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007857656 RMS 0.002369094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001748122 RMS 0.000360443 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 --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04201 0.04438 0.04932 0.04940 Eigenvalues --- 0.04967 0.05136 0.05664 0.05905 0.06190 Eigenvalues --- 0.06619 0.06642 0.06732 0.09516 0.09957 Eigenvalues --- 0.10323 0.10425 0.12443 0.25152 0.25340 Eigenvalues --- 0.25466 0.26569 0.27522 0.28015 0.28534 Eigenvalues --- 0.28641 0.32051 0.32614 0.32934 0.33393 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31235 0.31213 -0.23743 0.23706 -0.23664 R12 R24 R16 R21 R13 1 0.23628 -0.16380 0.16377 -0.16089 0.16088 RFO step: Lambda0=1.208349393D-12 Lambda=-3.02243925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00856974 RMS(Int)= 0.00010090 Iteration 2 RMS(Cart)= 0.00007244 RMS(Int)= 0.00006715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 0.00047 0.00000 0.00071 0.00071 2.03277 R2 2.61293 0.00077 0.00000 0.00468 0.00457 2.61750 R3 2.61313 0.00075 0.00000 0.00466 0.00454 2.61768 R4 5.19438 -0.00071 0.00000 -0.06467 -0.06465 5.12973 R5 5.33811 -0.00042 0.00000 -0.03766 -0.03762 5.30050 R6 5.19630 -0.00072 0.00000 -0.06477 -0.06475 5.13156 R7 5.34250 -0.00043 0.00000 -0.03777 -0.03772 5.30478 R8 2.03066 0.00062 0.00000 0.00133 0.00126 2.03192 R9 2.02838 0.00031 0.00000 0.00134 0.00129 2.02968 R10 5.19433 -0.00071 0.00000 -0.06502 -0.06499 5.12934 R11 4.05536 -0.00175 0.00000 -0.10054 -0.10058 3.95478 R12 4.83451 -0.00109 0.00000 -0.07471 -0.07468 4.75983 R13 4.68993 -0.00101 0.00000 -0.06466 -0.06463 4.62530 R14 4.83356 -0.00109 0.00000 -0.07444 -0.07442 4.75914 R15 5.33849 -0.00044 0.00000 -0.03882 -0.03877 5.29972 R16 4.68953 -0.00101 0.00000 -0.06546 -0.06544 4.62409 R17 2.02835 0.00031 0.00000 0.00135 0.00130 2.02965 R18 2.03068 0.00062 0.00000 0.00133 0.00126 2.03194 R19 5.19638 -0.00072 0.00000 -0.06515 -0.06513 5.13125 R20 4.05557 -0.00175 0.00000 -0.10050 -0.10053 3.95503 R21 4.68881 -0.00100 0.00000 -0.06438 -0.06435 4.62445 R22 4.83574 -0.00110 0.00000 -0.07484 -0.07481 4.76093 R23 5.34324 -0.00045 0.00000 -0.03902 -0.03898 5.30426 R24 4.68863 -0.00101 0.00000 -0.06525 -0.06523 4.62340 R25 4.83484 -0.00110 0.00000 -0.07459 -0.07457 4.76027 R26 2.03216 0.00043 0.00000 0.00067 0.00067 2.03282 R27 2.61296 0.00078 0.00000 0.00469 0.00458 2.61754 R28 2.61318 0.00076 0.00000 0.00466 0.00455 2.61772 R29 2.03062 0.00063 0.00000 0.00134 0.00126 2.03188 R30 2.02843 0.00032 0.00000 0.00133 0.00129 2.02972 R31 2.02839 0.00032 0.00000 0.00134 0.00130 2.02969 R32 2.03064 0.00063 0.00000 0.00133 0.00125 2.03189 A1 2.06092 0.00000 0.00000 -0.00059 -0.00061 2.06031 A2 2.06111 0.00000 0.00000 -0.00063 -0.00065 2.06047 A3 1.89740 0.00007 0.00000 0.00194 0.00194 1.89933 A4 1.51095 -0.00003 0.00000 -0.00168 -0.00167 1.50928 A5 1.89896 0.00007 0.00000 0.00182 0.00181 1.90077 A6 1.51275 -0.00003 0.00000 -0.00181 -0.00180 1.51096 A7 2.12400 -0.00010 0.00000 -0.00464 -0.00484 2.11916 A8 1.69812 -0.00001 0.00000 -0.00408 -0.00406 1.69406 A9 1.88777 -0.00003 0.00000 -0.00519 -0.00523 1.88254 A10 1.69890 -0.00001 0.00000 -0.00413 -0.00411 1.69479 A11 1.88760 -0.00003 0.00000 -0.00515 -0.00519 1.88242 A12 0.90952 0.00039 0.00000 0.01262 0.01270 0.92222 A13 1.01355 0.00036 0.00000 0.01169 0.01172 1.02527 A14 1.01368 0.00036 0.00000 0.01170 0.01173 1.02541 A15 0.93892 0.00027 0.00000 0.00868 0.00867 0.94758 A16 2.08706 -0.00006 0.00000 -0.00555 -0.00572 2.08135 A17 2.08863 -0.00019 0.00000 -0.00493 -0.00512 2.08351 A18 1.44347 0.00001 0.00000 0.00407 0.00405 1.44752 A19 2.17303 0.00039 0.00000 0.01633 0.01643 2.18945 A20 1.99971 0.00002 0.00000 -0.00583 -0.00612 1.99359 A21 2.25892 0.00032 0.00000 0.01686 0.01693 2.27585 A22 1.51887 -0.00005 0.00000 0.00605 0.00601 1.52488 A23 1.48910 0.00003 0.00000 0.00480 0.00477 1.49388 A24 1.42127 0.00013 0.00000 0.00887 0.00883 1.43010 A25 2.09906 0.00041 0.00000 0.02006 0.02012 2.11918 A26 0.82270 0.00040 0.00000 0.01177 0.01187 0.83457 A27 0.83237 0.00032 0.00000 0.01154 0.01161 0.84399 A28 0.73305 0.00035 0.00000 0.01039 0.01045 0.74350 A29 2.08867 -0.00019 0.00000 -0.00494 -0.00513 2.08355 A30 2.08659 -0.00006 0.00000 -0.00553 -0.00569 2.08090 A31 1.44271 0.00001 0.00000 0.00413 0.00410 1.44681 A32 2.17359 0.00040 0.00000 0.01629 0.01638 2.18997 A33 1.99972 0.00002 0.00000 -0.00584 -0.00612 1.99360 A34 2.09831 0.00041 0.00000 0.02014 0.02019 2.11850 A35 1.41932 0.00014 0.00000 0.00904 0.00900 1.42831 A36 2.25919 0.00031 0.00000 0.01676 0.01683 2.27602 A37 1.48813 0.00002 0.00000 0.00480 0.00477 1.49290 A38 1.52105 -0.00006 0.00000 0.00585 0.00581 1.52686 A39 0.83227 0.00031 0.00000 0.01153 0.01160 0.84387 A40 0.82232 0.00040 0.00000 0.01179 0.01189 0.83420 A41 0.73304 0.00035 0.00000 0.01038 0.01044 0.74348 A42 0.90952 0.00039 0.00000 0.01273 0.01281 0.92233 A43 1.01384 0.00035 0.00000 0.01198 0.01201 1.02586 A44 1.89863 0.00006 0.00000 0.00164 0.00164 1.90026 A45 1.69887 -0.00001 0.00000 -0.00398 -0.00395 1.69491 A46 1.01400 0.00035 0.00000 0.01198 0.01201 1.02602 A47 0.93962 0.00026 0.00000 0.00911 0.00911 0.94873 A48 1.51220 -0.00004 0.00000 -0.00206 -0.00205 1.51015 A49 1.88789 -0.00003 0.00000 -0.00475 -0.00478 1.88310 A50 1.90014 0.00006 0.00000 0.00153 0.00153 1.90167 A51 1.69813 -0.00001 0.00000 -0.00394 -0.00392 1.69421 A52 1.51398 -0.00004 0.00000 -0.00217 -0.00216 1.51182 A53 1.88807 -0.00004 0.00000 -0.00480 -0.00483 1.88324 A54 2.06118 0.00000 0.00000 -0.00050 -0.00052 2.06065 A55 2.06129 0.00000 0.00000 -0.00050 -0.00053 2.06076 A56 2.12395 -0.00010 0.00000 -0.00480 -0.00499 2.11897 A57 0.82278 0.00040 0.00000 0.01173 0.01182 0.83460 A58 0.83262 0.00031 0.00000 0.01158 0.01166 0.84428 A59 1.44345 0.00000 0.00000 0.00395 0.00392 1.44737 A60 2.25948 0.00032 0.00000 0.01665 0.01672 2.27620 A61 0.73300 0.00035 0.00000 0.01042 0.01048 0.74348 A62 2.17313 0.00039 0.00000 0.01613 0.01622 2.18935 A63 1.51933 -0.00005 0.00000 0.00592 0.00588 1.52522 A64 1.42169 0.00013 0.00000 0.00937 0.00934 1.43103 A65 1.48933 0.00003 0.00000 0.00454 0.00451 1.49384 A66 2.09932 0.00041 0.00000 0.02063 0.02070 2.12002 A67 2.08699 -0.00005 0.00000 -0.00558 -0.00573 2.08126 A68 2.08769 -0.00018 0.00000 -0.00501 -0.00523 2.08246 A69 2.00036 0.00000 0.00000 -0.00581 -0.00608 1.99428 A70 0.83251 0.00031 0.00000 0.01157 0.01165 0.84416 A71 0.82241 0.00040 0.00000 0.01174 0.01183 0.83424 A72 1.44273 0.00001 0.00000 0.00399 0.00396 1.44669 A73 2.25974 0.00031 0.00000 0.01656 0.01662 2.27637 A74 0.73295 0.00035 0.00000 0.01042 0.01048 0.74343 A75 2.09841 0.00041 0.00000 0.02075 0.02082 2.11922 A76 1.48834 0.00002 0.00000 0.00456 0.00452 1.49286 A77 2.17374 0.00039 0.00000 0.01608 0.01616 2.18991 A78 1.41962 0.00013 0.00000 0.00956 0.00953 1.42916 A79 1.52149 -0.00006 0.00000 0.00573 0.00569 1.52719 A80 2.08775 -0.00018 0.00000 -0.00503 -0.00525 2.08250 A81 2.08648 -0.00005 0.00000 -0.00554 -0.00569 2.08079 A82 2.00044 0.00000 0.00000 -0.00584 -0.00611 1.99433 D1 -0.27453 -0.00029 0.00000 -0.02151 -0.02148 -0.29601 D2 -2.90814 0.00022 0.00000 0.01589 0.01584 -2.89229 D3 2.02183 0.00008 0.00000 -0.00054 -0.00053 2.02130 D4 1.61964 -0.00009 0.00000 -0.00416 -0.00417 1.61547 D5 -3.12105 0.00007 0.00000 0.00125 0.00125 -3.11980 D6 0.52853 0.00058 0.00000 0.03865 0.03858 0.56711 D7 -0.82469 0.00045 0.00000 0.02222 0.02220 -0.80249 D8 -1.22688 0.00027 0.00000 0.01860 0.01856 -1.20832 D9 -2.29714 -0.00037 0.00000 -0.02078 -0.02076 -2.31790 D10 1.35244 0.00014 0.00000 0.01661 0.01656 1.36900 D11 -0.00078 0.00000 0.00000 0.00018 0.00018 -0.00059 D12 -0.40297 -0.00017 0.00000 -0.00344 -0.00345 -0.40642 D13 -1.95135 -0.00024 0.00000 -0.01615 -0.01612 -1.96747 D14 1.69823 0.00027 0.00000 0.02125 0.02120 1.71943 D15 0.34501 0.00013 0.00000 0.00481 0.00482 0.34984 D16 -0.05718 -0.00004 0.00000 0.00119 0.00119 -0.05599 D17 2.90661 -0.00022 0.00000 -0.01586 -0.01582 2.89079 D18 0.27391 0.00029 0.00000 0.02144 0.02141 0.29533 D19 -2.02212 -0.00008 0.00000 0.00057 0.00056 -2.02156 D20 -1.62348 0.00010 0.00000 0.00436 0.00437 -1.61911 D21 -0.53009 -0.00059 0.00000 -0.03862 -0.03854 -0.56864 D22 3.12040 -0.00008 0.00000 -0.00132 -0.00132 3.11909 D23 0.82437 -0.00044 0.00000 -0.02219 -0.02217 0.80219 D24 1.22300 -0.00027 0.00000 -0.01840 -0.01836 1.20464 D25 -1.35526 -0.00014 0.00000 -0.01649 -0.01643 -1.37169 D26 2.29523 0.00037 0.00000 0.02082 0.02080 2.31603 D27 -0.00080 0.00000 0.00000 -0.00006 -0.00006 -0.00086 D28 0.39783 0.00018 0.00000 0.00374 0.00375 0.40159 D29 -1.70194 -0.00027 0.00000 -0.02105 -0.02101 -1.72295 D30 1.94855 0.00024 0.00000 0.01625 0.01622 1.96477 D31 -0.34748 -0.00013 0.00000 -0.00463 -0.00464 -0.35212 D32 0.05115 0.00005 0.00000 -0.00083 -0.00082 0.05033 D33 -1.44844 0.00014 0.00000 0.00466 0.00471 -1.44373 D34 -2.46484 -0.00001 0.00000 0.00147 0.00148 -2.46336 D35 2.14869 0.00002 0.00000 -0.00190 -0.00191 2.14678 D36 -1.99432 0.00007 0.00000 0.00035 0.00035 -1.99397 D37 2.68764 0.00011 0.00000 0.00666 0.00671 2.69436 D38 1.67125 -0.00003 0.00000 0.00346 0.00348 1.67473 D39 0.00159 0.00000 0.00000 0.00009 0.00009 0.00169 D40 2.14176 0.00005 0.00000 0.00235 0.00236 2.14412 D41 3.09555 0.00002 0.00000 0.00108 0.00108 3.09664 D42 2.07916 -0.00013 0.00000 -0.00211 -0.00214 2.07701 D43 0.40950 -0.00010 0.00000 -0.00548 -0.00553 0.40397 D44 2.54967 -0.00005 0.00000 -0.00323 -0.00327 2.54640 D45 -2.73207 0.00004 0.00000 0.00218 0.00219 -2.72988 D46 2.53472 -0.00011 0.00000 -0.00102 -0.00104 2.53368 D47 0.86506 -0.00008 0.00000 -0.00438 -0.00443 0.86063 D48 3.00523 -0.00003 0.00000 -0.00213 -0.00217 3.00307 D49 2.46405 0.00001 0.00000 -0.00148 -0.00149 2.46256 D50 1.44748 -0.00014 0.00000 -0.00467 -0.00471 1.44277 D51 -2.14554 -0.00003 0.00000 0.00159 0.00161 -2.14393 D52 1.99872 -0.00008 0.00000 -0.00068 -0.00068 1.99804 D53 -1.67205 0.00003 0.00000 -0.00346 -0.00348 -1.67553 D54 -2.68862 -0.00012 0.00000 -0.00665 -0.00670 -2.69532 D55 0.00154 0.00000 0.00000 -0.00038 -0.00038 0.00116 D56 -2.13739 -0.00006 0.00000 -0.00266 -0.00267 -2.14006 D57 -2.08310 0.00013 0.00000 0.00241 0.00243 -2.08067 D58 -3.09967 -0.00002 0.00000 -0.00078 -0.00079 -3.10045 D59 -0.40950 0.00010 0.00000 0.00548 0.00553 -0.40397 D60 -2.54843 0.00004 0.00000 0.00320 0.00324 -2.54519 D61 -2.53895 0.00012 0.00000 0.00131 0.00133 -2.53761 D62 2.72767 -0.00003 0.00000 -0.00188 -0.00189 2.72578 D63 -0.86535 0.00008 0.00000 0.00438 0.00443 -0.86092 D64 -3.00428 0.00002 0.00000 0.00211 0.00214 -3.00214 D65 0.40947 -0.00010 0.00000 -0.00575 -0.00581 0.40366 D66 0.86482 -0.00008 0.00000 -0.00468 -0.00473 0.86009 D67 2.14928 0.00001 0.00000 -0.00228 -0.00230 2.14698 D68 0.00154 0.00000 0.00000 -0.00038 -0.00038 0.00116 D69 2.54954 -0.00006 0.00000 -0.00329 -0.00333 2.54621 D70 3.00490 -0.00004 0.00000 -0.00221 -0.00225 3.00265 D71 -1.99383 0.00006 0.00000 0.00019 0.00018 -1.99365 D72 2.14162 0.00004 0.00000 0.00208 0.00210 2.14372 D73 3.09537 0.00002 0.00000 0.00093 0.00093 3.09630 D74 -2.73246 0.00004 0.00000 0.00200 0.00201 -2.73045 D75 -1.44801 0.00013 0.00000 0.00440 0.00444 -1.44356 D76 2.68744 0.00011 0.00000 0.00630 0.00636 2.69380 D77 2.07873 -0.00012 0.00000 -0.00222 -0.00225 2.07648 D78 2.53408 -0.00010 0.00000 -0.00115 -0.00117 2.53291 D79 -2.46464 -0.00001 0.00000 0.00125 0.00126 -2.46338 D80 1.67081 -0.00003 0.00000 0.00315 0.00318 1.67398 D81 -2.01987 -0.00014 0.00000 -0.00167 -0.00172 -2.02158 D82 -0.93410 0.00035 0.00000 0.01207 0.01222 -0.92188 D83 -0.40948 0.00010 0.00000 0.00576 0.00581 -0.40367 D84 -0.86513 0.00008 0.00000 0.00469 0.00474 -0.86039 D85 -2.14623 -0.00002 0.00000 0.00202 0.00203 -2.14419 D86 0.00159 0.00000 0.00000 0.00009 0.00009 0.00169 D87 -2.54832 0.00005 0.00000 0.00328 0.00332 -2.54500 D88 -3.00398 0.00003 0.00000 0.00221 0.00225 -3.00173 D89 1.99811 -0.00007 0.00000 -0.00046 -0.00046 1.99766 D90 -2.13725 -0.00005 0.00000 -0.00238 -0.00239 -2.13965 D91 -2.08263 0.00013 0.00000 0.00250 0.00253 -2.08009 D92 -2.53828 0.00011 0.00000 0.00144 0.00146 -2.53682 D93 2.46381 0.00001 0.00000 -0.00124 -0.00125 2.46256 D94 -1.67156 0.00003 0.00000 -0.00316 -0.00318 -1.67474 D95 -3.09949 -0.00001 0.00000 -0.00062 -0.00063 -3.10012 D96 2.72804 -0.00003 0.00000 -0.00169 -0.00170 2.72634 D97 1.44694 -0.00013 0.00000 -0.00436 -0.00440 1.44254 D98 -2.68842 -0.00012 0.00000 -0.00628 -0.00634 -2.69476 D99 2.01641 0.00014 0.00000 0.00194 0.00198 2.01839 D100 0.93716 -0.00036 0.00000 -0.01233 -0.01248 0.92468 D101 -0.00080 0.00000 0.00000 -0.00006 -0.00006 -0.00086 D102 -0.40293 -0.00017 0.00000 -0.00371 -0.00372 -0.40664 D103 -2.29780 -0.00036 0.00000 -0.02068 -0.02066 -2.31846 D104 1.35238 0.00014 0.00000 0.01681 0.01676 1.36914 D105 0.34478 0.00013 0.00000 0.00454 0.00455 0.34933 D106 -0.05735 -0.00003 0.00000 0.00089 0.00089 -0.05646 D107 -1.95222 -0.00023 0.00000 -0.01608 -0.01605 -1.96828 D108 1.69796 0.00027 0.00000 0.02141 0.02137 1.71933 D109 2.02334 0.00006 0.00000 -0.00100 -0.00099 2.02234 D110 1.62121 -0.00010 0.00000 -0.00465 -0.00465 1.61656 D111 -0.27366 -0.00030 0.00000 -0.02162 -0.02160 -0.29526 D112 -2.90666 0.00021 0.00000 0.01587 0.01582 -2.89084 D113 -0.82471 0.00044 0.00000 0.02165 0.02163 -0.80308 D114 -1.22683 0.00028 0.00000 0.01800 0.01797 -1.20886 D115 -3.12171 0.00008 0.00000 0.00103 0.00103 -3.12068 D116 0.52848 0.00059 0.00000 0.03852 0.03845 0.56692 D117 -0.00078 0.00000 0.00000 0.00018 0.00018 -0.00059 D118 0.39781 0.00017 0.00000 0.00400 0.00401 0.40182 D119 -1.35508 -0.00014 0.00000 -0.01672 -0.01666 -1.37174 D120 2.29590 0.00036 0.00000 0.02072 0.02070 2.31660 D121 -0.34725 -0.00013 0.00000 -0.00435 -0.00436 -0.35162 D122 0.05133 0.00004 0.00000 -0.00054 -0.00054 0.05080 D123 -1.70156 -0.00027 0.00000 -0.02125 -0.02120 -1.72276 D124 1.94942 0.00023 0.00000 0.01618 0.01616 1.96558 D125 -2.02362 -0.00006 0.00000 0.00102 0.00102 -2.02260 D126 -1.62503 0.00011 0.00000 0.00484 0.00484 -1.62019 D127 2.90526 -0.00021 0.00000 -0.01587 -0.01583 2.88944 D128 0.27306 0.00029 0.00000 0.02156 0.02154 0.29459 D129 0.82441 -0.00044 0.00000 -0.02163 -0.02161 0.80280 D130 1.22300 -0.00027 0.00000 -0.01782 -0.01778 1.20521 D131 -0.52989 -0.00059 0.00000 -0.03853 -0.03845 -0.56835 D132 3.12108 -0.00009 0.00000 -0.00109 -0.00109 3.11999 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.049563 0.001800 NO RMS Displacement 0.008567 0.001200 NO Predicted change in Energy=-1.376442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413552 -0.000547 0.304623 2 1 0 1.777299 -0.001541 1.316949 3 6 0 1.016994 -1.208016 -0.246120 4 1 0 1.327999 -2.125595 0.220224 5 1 0 0.871728 -1.280435 -1.307842 6 6 0 1.017795 1.208129 -0.244286 7 1 0 0.873942 1.282700 -1.306039 8 1 0 1.329120 2.124517 0.224202 9 6 0 -1.413101 -0.000228 -0.304950 10 1 0 -1.777779 -0.001097 -1.316973 11 6 0 -1.017075 -1.207752 0.246108 12 1 0 -1.328708 -2.125246 -0.219936 13 1 0 -0.872542 -1.278990 1.308033 14 6 0 -1.017290 1.208305 0.244296 15 1 0 -0.874038 1.281596 1.306240 16 1 0 -1.328827 2.124757 -0.223875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.385121 2.115853 0.000000 4 H 2.128444 2.432340 1.075245 0.000000 5 H 2.128786 3.056985 1.074058 1.804846 0.000000 6 C 1.385216 2.116035 2.416146 3.380194 2.710246 7 H 2.128881 3.057024 2.710639 3.761931 2.563136 8 H 2.128260 2.432095 3.380001 4.250114 3.761657 9 C 2.891634 3.578996 2.714327 3.508079 2.804490 10 H 3.579688 4.424492 3.227094 4.064766 2.942223 11 C 2.714538 3.226480 2.092779 2.518428 2.446962 12 H 3.508489 4.064408 2.518791 2.692923 2.595990 13 H 2.804901 2.941702 2.447606 2.596622 3.144087 14 C 2.715502 3.228628 3.196471 4.076254 3.488746 15 H 2.807168 2.945530 3.490558 4.199684 4.055259 16 H 3.509539 4.067346 4.075628 5.032041 4.196755 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 H 1.075254 1.804849 0.000000 9 C 2.715338 2.806893 3.509177 0.000000 10 H 3.229260 2.946164 4.067712 1.075724 0.000000 11 C 3.196508 3.491054 4.075430 1.385141 2.116107 12 H 4.076524 4.200640 5.032076 2.128391 2.432521 13 H 3.488385 4.055346 4.195934 2.128179 3.056651 14 C 2.092913 2.446596 2.519026 1.385240 2.116260 15 H 2.447154 3.143157 2.595232 2.128284 3.056680 16 H 2.519376 2.594673 2.695451 2.128200 2.432216 11 12 13 14 15 11 C 0.000000 12 H 1.075224 0.000000 13 H 1.074080 1.805249 0.000000 14 C 2.416057 3.380096 2.709081 0.000000 15 H 2.709464 3.760653 2.560587 1.074066 0.000000 16 H 3.379895 4.250004 3.760376 1.075232 1.805271 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 1.416220 -0.000558 0.291628 2 1 0 1.789265 -0.001554 1.300564 3 6 0 1.014602 -1.208025 -0.255443 4 1 0 1.329877 -2.125605 0.208022 5 1 0 0.859574 -1.280443 -1.315784 6 6 0 1.015439 1.208120 -0.253619 7 1 0 0.861825 1.282692 -1.314004 8 1 0 1.331069 2.124506 0.211984 9 6 0 -1.415921 -0.000217 -0.291914 10 1 0 -1.789895 -0.001084 -1.300539 11 6 0 -1.014852 -1.207744 0.255479 12 1 0 -1.330766 -2.125235 -0.207678 13 1 0 -0.860556 -1.278982 1.316028 14 6 0 -1.015064 1.208313 0.253666 15 1 0 -0.862048 1.281604 1.314247 16 1 0 -1.330888 2.124767 -0.211620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5708625 3.8914490 2.4175900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.1628787858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.618524447 A.U. after 10 cycles Convg = 0.4990D-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 0.001423662 0.000033239 0.000003780 2 1 0.000183853 0.000009433 0.000158987 3 6 -0.004650217 -0.000090201 0.001329216 4 1 -0.000590948 -0.000199854 0.000182437 5 1 -0.000481295 0.000249927 0.000323341 6 6 -0.004639859 0.000040081 0.001306088 7 1 -0.000486168 -0.000261704 0.000310763 8 1 -0.000621753 0.000217188 0.000162532 9 6 -0.001554221 0.000041068 -0.000037412 10 1 -0.000103950 0.000006026 -0.000161652 11 6 0.004584268 0.000080018 -0.001316863 12 1 0.000619444 -0.000230046 -0.000151345 13 1 0.000546457 0.000136764 -0.000349048 14 6 0.004577223 -0.000133848 -0.001296829 15 1 0.000543755 -0.000146999 -0.000335537 16 1 0.000649748 0.000248910 -0.000128457 ------------------------------------------------------------------- Cartesian Forces: Max 0.004650217 RMS 0.001444072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001008257 RMS 0.000226060 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 --- -0.02312 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02448 0.03289 0.03755 0.03778 0.03982 Eigenvalues --- 0.04179 0.04183 0.04441 0.04924 0.04940 Eigenvalues --- 0.04960 0.05165 0.05708 0.05935 0.06162 Eigenvalues --- 0.06691 0.06712 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24954 0.25157 Eigenvalues --- 0.25232 0.26419 0.27267 0.27783 0.28270 Eigenvalues --- 0.28459 0.31915 0.32483 0.32743 0.33256 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31297 0.31284 -0.23713 0.23683 -0.23631 R12 R16 R24 R13 R21 1 0.23603 0.16380 -0.16376 0.16092 -0.16086 RFO step: Lambda0=1.703102312D-10 Lambda=-1.33161661D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870247 RMS(Int)= 0.00009984 Iteration 2 RMS(Cart)= 0.00007030 RMS(Int)= 0.00006639 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03277 0.00021 0.00000 0.00045 0.00045 2.03322 R2 2.61750 0.00042 0.00000 0.00486 0.00478 2.62228 R3 2.61768 0.00040 0.00000 0.00482 0.00473 2.62241 R4 5.12973 -0.00027 0.00000 -0.05967 -0.05965 5.07008 R5 5.30050 -0.00028 0.00000 -0.03958 -0.03952 5.26097 R6 5.13156 -0.00027 0.00000 -0.05990 -0.05989 5.07167 R7 5.30478 -0.00029 0.00000 -0.03994 -0.03987 5.26490 R8 2.03192 0.00035 0.00000 0.00081 0.00071 2.03263 R9 2.02968 0.00009 0.00000 0.00078 0.00070 2.03038 R10 5.12934 -0.00026 0.00000 -0.05989 -0.05988 5.06945 R11 3.95478 -0.00101 0.00000 -0.09865 -0.09870 3.85608 R12 4.75983 -0.00076 0.00000 -0.07622 -0.07619 4.68363 R13 4.62530 -0.00077 0.00000 -0.06913 -0.06910 4.55620 R14 4.75914 -0.00074 0.00000 -0.07572 -0.07570 4.68344 R15 5.29972 -0.00030 0.00000 -0.04058 -0.04051 5.25921 R16 4.62409 -0.00076 0.00000 -0.06953 -0.06951 4.55458 R17 2.02965 0.00010 0.00000 0.00079 0.00071 2.03036 R18 2.03194 0.00035 0.00000 0.00080 0.00071 2.03264 R19 5.13125 -0.00027 0.00000 -0.06017 -0.06016 5.07108 R20 3.95503 -0.00101 0.00000 -0.09868 -0.09873 3.85630 R21 4.62445 -0.00076 0.00000 -0.06887 -0.06884 4.55561 R22 4.76093 -0.00077 0.00000 -0.07653 -0.07650 4.68443 R23 5.30426 -0.00031 0.00000 -0.04106 -0.04099 5.26327 R24 4.62340 -0.00075 0.00000 -0.06935 -0.06933 4.55407 R25 4.76027 -0.00075 0.00000 -0.07605 -0.07603 4.68424 R26 2.03282 0.00019 0.00000 0.00039 0.00039 2.03322 R27 2.61754 0.00040 0.00000 0.00482 0.00474 2.62228 R28 2.61772 0.00039 0.00000 0.00477 0.00468 2.62241 R29 2.03188 0.00037 0.00000 0.00084 0.00074 2.03262 R30 2.02972 0.00011 0.00000 0.00076 0.00069 2.03041 R31 2.02969 0.00012 0.00000 0.00077 0.00070 2.03039 R32 2.03189 0.00037 0.00000 0.00084 0.00074 2.03263 A1 2.06031 0.00006 0.00000 -0.00019 -0.00021 2.06010 A2 2.06047 0.00006 0.00000 -0.00022 -0.00024 2.06023 A3 1.89933 0.00009 0.00000 0.00274 0.00274 1.90208 A4 1.50928 0.00005 0.00000 -0.00076 -0.00075 1.50853 A5 1.90077 0.00009 0.00000 0.00255 0.00255 1.90333 A6 1.51096 0.00004 0.00000 -0.00097 -0.00096 1.51000 A7 2.11916 -0.00020 0.00000 -0.00653 -0.00677 2.11239 A8 1.69406 -0.00014 0.00000 -0.00596 -0.00595 1.68811 A9 1.88254 -0.00013 0.00000 -0.00701 -0.00705 1.87550 A10 1.69479 -0.00014 0.00000 -0.00606 -0.00605 1.68874 A11 1.88242 -0.00013 0.00000 -0.00698 -0.00702 1.87540 A12 0.92222 0.00014 0.00000 0.01154 0.01159 0.93381 A13 1.02527 0.00015 0.00000 0.01087 0.01089 1.03616 A14 1.02541 0.00015 0.00000 0.01087 0.01089 1.03630 A15 0.94758 0.00012 0.00000 0.00809 0.00809 0.95567 A16 2.08135 -0.00008 0.00000 -0.00487 -0.00504 2.07631 A17 2.08351 -0.00008 0.00000 -0.00575 -0.00590 2.07762 A18 1.44752 0.00013 0.00000 0.00594 0.00593 1.45346 A19 2.18945 0.00033 0.00000 0.01828 0.01840 2.20785 A20 1.99359 0.00005 0.00000 -0.00522 -0.00543 1.98816 A21 2.27585 0.00008 0.00000 0.01463 0.01469 2.29054 A22 1.52488 -0.00011 0.00000 0.00336 0.00332 1.52820 A23 1.49388 -0.00006 0.00000 0.00352 0.00348 1.49736 A24 1.43010 0.00000 0.00000 0.00646 0.00640 1.43650 A25 2.11918 0.00017 0.00000 0.01758 0.01767 2.13685 A26 0.83457 0.00021 0.00000 0.01182 0.01191 0.84648 A27 0.84399 0.00018 0.00000 0.01140 0.01148 0.85547 A28 0.74350 0.00022 0.00000 0.01105 0.01114 0.75464 A29 2.08355 -0.00008 0.00000 -0.00576 -0.00590 2.07764 A30 2.08090 -0.00007 0.00000 -0.00482 -0.00499 2.07591 A31 1.44681 0.00014 0.00000 0.00605 0.00604 1.45285 A32 2.18997 0.00033 0.00000 0.01825 0.01837 2.20834 A33 1.99360 0.00004 0.00000 -0.00522 -0.00543 1.98817 A34 2.11850 0.00017 0.00000 0.01770 0.01778 2.13628 A35 1.42831 0.00000 0.00000 0.00670 0.00664 1.43496 A36 2.27602 0.00007 0.00000 0.01449 0.01455 2.29057 A37 1.49290 -0.00007 0.00000 0.00353 0.00349 1.49639 A38 1.52686 -0.00012 0.00000 0.00303 0.00298 1.52984 A39 0.84387 0.00018 0.00000 0.01140 0.01148 0.85535 A40 0.83420 0.00021 0.00000 0.01187 0.01196 0.84616 A41 0.74348 0.00022 0.00000 0.01105 0.01114 0.75462 A42 0.92233 0.00015 0.00000 0.01165 0.01169 0.93402 A43 1.02586 0.00013 0.00000 0.01098 0.01101 1.03686 A44 1.90026 0.00008 0.00000 0.00231 0.00231 1.90258 A45 1.69491 -0.00014 0.00000 -0.00594 -0.00593 1.68898 A46 1.02602 0.00013 0.00000 0.01097 0.01100 1.03701 A47 0.94873 0.00009 0.00000 0.00815 0.00815 0.95688 A48 1.51015 0.00004 0.00000 -0.00126 -0.00125 1.50891 A49 1.88310 -0.00015 0.00000 -0.00680 -0.00683 1.87627 A50 1.90167 0.00008 0.00000 0.00214 0.00214 1.90381 A51 1.69421 -0.00014 0.00000 -0.00585 -0.00584 1.68837 A52 1.51182 0.00004 0.00000 -0.00145 -0.00145 1.51037 A53 1.88324 -0.00015 0.00000 -0.00683 -0.00687 1.87637 A54 2.06065 0.00006 0.00000 -0.00015 -0.00018 2.06047 A55 2.06076 0.00006 0.00000 -0.00014 -0.00017 2.06058 A56 2.11897 -0.00021 0.00000 -0.00666 -0.00688 2.11209 A57 0.83460 0.00021 0.00000 0.01175 0.01184 0.84644 A58 0.84428 0.00016 0.00000 0.01133 0.01142 0.85570 A59 1.44737 0.00014 0.00000 0.00587 0.00586 1.45323 A60 2.27620 0.00007 0.00000 0.01429 0.01434 2.29054 A61 0.74348 0.00022 0.00000 0.01111 0.01120 0.75468 A62 2.18935 0.00033 0.00000 0.01811 0.01822 2.20757 A63 1.52522 -0.00012 0.00000 0.00311 0.00307 1.52829 A64 1.43103 -0.00003 0.00000 0.00662 0.00657 1.43760 A65 1.49384 -0.00005 0.00000 0.00330 0.00326 1.49709 A66 2.12002 0.00015 0.00000 0.01789 0.01798 2.13800 A67 2.08126 -0.00007 0.00000 -0.00483 -0.00499 2.07627 A68 2.08246 -0.00003 0.00000 -0.00541 -0.00558 2.07687 A69 1.99428 0.00000 0.00000 -0.00553 -0.00573 1.98855 A70 0.84416 0.00016 0.00000 0.01133 0.01142 0.85558 A71 0.83424 0.00021 0.00000 0.01179 0.01188 0.84612 A72 1.44669 0.00015 0.00000 0.00596 0.00595 1.45264 A73 2.27637 0.00006 0.00000 0.01416 0.01421 2.29058 A74 0.74343 0.00022 0.00000 0.01113 0.01122 0.75465 A75 2.11922 0.00015 0.00000 0.01806 0.01815 2.13737 A76 1.49286 -0.00006 0.00000 0.00332 0.00328 1.49614 A77 2.18991 0.00034 0.00000 0.01806 0.01817 2.20808 A78 1.42916 -0.00003 0.00000 0.00690 0.00686 1.43601 A79 1.52719 -0.00013 0.00000 0.00279 0.00275 1.52993 A80 2.08250 -0.00003 0.00000 -0.00543 -0.00560 2.07691 A81 2.08079 -0.00007 0.00000 -0.00476 -0.00492 2.07587 A82 1.99433 0.00000 0.00000 -0.00556 -0.00575 1.98858 D1 -0.29601 -0.00012 0.00000 -0.02038 -0.02037 -0.31638 D2 -2.89229 0.00009 0.00000 0.01302 0.01298 -2.87931 D3 2.02130 0.00004 0.00000 -0.00070 -0.00069 2.02060 D4 1.61547 -0.00008 0.00000 -0.00453 -0.00453 1.61094 D5 -3.11980 0.00020 0.00000 0.00437 0.00432 -3.11548 D6 0.56711 0.00040 0.00000 0.03777 0.03766 0.60477 D7 -0.80249 0.00036 0.00000 0.02405 0.02399 -0.77850 D8 -1.20832 0.00023 0.00000 0.02021 0.02015 -1.18816 D9 -2.31790 -0.00016 0.00000 -0.01948 -0.01947 -2.33738 D10 1.36900 0.00005 0.00000 0.01392 0.01387 1.38287 D11 -0.00059 0.00000 0.00000 0.00020 0.00020 -0.00039 D12 -0.40642 -0.00012 0.00000 -0.00364 -0.00364 -0.41006 D13 -1.96747 -0.00012 0.00000 -0.01517 -0.01515 -1.98263 D14 1.71943 0.00009 0.00000 0.01823 0.01819 1.73762 D15 0.34984 0.00004 0.00000 0.00451 0.00452 0.35436 D16 -0.05599 -0.00008 0.00000 0.00068 0.00068 -0.05531 D17 2.89079 -0.00009 0.00000 -0.01292 -0.01287 2.87792 D18 0.29533 0.00012 0.00000 0.02033 0.02032 0.31565 D19 -2.02156 -0.00004 0.00000 0.00074 0.00074 -2.02083 D20 -1.61911 0.00009 0.00000 0.00493 0.00493 -1.61418 D21 -0.56864 -0.00040 0.00000 -0.03766 -0.03755 -0.60619 D22 3.11909 -0.00020 0.00000 -0.00441 -0.00436 3.11472 D23 0.80219 -0.00035 0.00000 -0.02400 -0.02394 0.77825 D24 1.20464 -0.00023 0.00000 -0.01981 -0.01975 1.18490 D25 -1.37169 -0.00005 0.00000 -0.01366 -0.01361 -1.38530 D26 2.31603 0.00015 0.00000 0.01959 0.01958 2.33561 D27 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D28 0.40159 0.00013 0.00000 0.00418 0.00419 0.40578 D29 -1.72295 -0.00008 0.00000 -0.01786 -0.01783 -1.74077 D30 1.96477 0.00012 0.00000 0.01539 0.01537 1.98014 D31 -0.35212 -0.00003 0.00000 -0.00420 -0.00422 -0.35633 D32 0.05033 0.00009 0.00000 -0.00002 -0.00002 0.05031 D33 -1.44373 0.00009 0.00000 0.00480 0.00487 -1.43887 D34 -2.46336 -0.00004 0.00000 0.00044 0.00045 -2.46291 D35 2.14678 0.00002 0.00000 -0.00220 -0.00222 2.14456 D36 -1.99397 0.00009 0.00000 0.00236 0.00238 -1.99159 D37 2.69436 0.00006 0.00000 0.00698 0.00707 2.70143 D38 1.67473 -0.00007 0.00000 0.00262 0.00266 1.67739 D39 0.00169 0.00000 0.00000 -0.00002 -0.00002 0.00167 D40 2.14412 0.00006 0.00000 0.00454 0.00458 2.14870 D41 3.09664 0.00001 0.00000 0.00103 0.00105 3.09769 D42 2.07701 -0.00012 0.00000 -0.00333 -0.00337 2.07365 D43 0.40397 -0.00005 0.00000 -0.00597 -0.00604 0.39792 D44 2.54640 0.00001 0.00000 -0.00142 -0.00144 2.54496 D45 -2.72988 0.00002 0.00000 0.00226 0.00230 -2.72759 D46 2.53368 -0.00011 0.00000 -0.00210 -0.00212 2.53156 D47 0.86063 -0.00004 0.00000 -0.00474 -0.00480 0.85584 D48 3.00307 0.00002 0.00000 -0.00018 -0.00020 3.00287 D49 2.46256 0.00004 0.00000 -0.00039 -0.00040 2.46216 D50 1.44277 -0.00009 0.00000 -0.00475 -0.00481 1.43796 D51 -2.14393 -0.00003 0.00000 0.00177 0.00180 -2.14213 D52 1.99804 -0.00010 0.00000 -0.00288 -0.00289 1.99514 D53 -1.67553 0.00007 0.00000 -0.00257 -0.00260 -1.67813 D54 -2.69532 -0.00007 0.00000 -0.00693 -0.00702 -2.70234 D55 0.00116 0.00000 0.00000 -0.00040 -0.00040 0.00076 D56 -2.14006 -0.00007 0.00000 -0.00506 -0.00510 -2.14515 D57 -2.08067 0.00012 0.00000 0.00381 0.00384 -2.07683 D58 -3.10045 -0.00001 0.00000 -0.00055 -0.00058 -3.10103 D59 -0.40397 0.00005 0.00000 0.00597 0.00604 -0.39793 D60 -2.54519 -0.00002 0.00000 0.00132 0.00134 -2.54385 D61 -2.53761 0.00011 0.00000 0.00260 0.00261 -2.53500 D62 2.72578 -0.00002 0.00000 -0.00176 -0.00180 2.72398 D63 -0.86092 0.00004 0.00000 0.00476 0.00482 -0.85610 D64 -3.00214 -0.00002 0.00000 0.00010 0.00012 -3.00202 D65 0.40366 -0.00005 0.00000 -0.00620 -0.00627 0.39739 D66 0.86009 -0.00004 0.00000 -0.00490 -0.00496 0.85513 D67 2.14698 0.00002 0.00000 -0.00261 -0.00264 2.14434 D68 0.00116 0.00000 0.00000 -0.00040 -0.00040 0.00076 D69 2.54621 0.00000 0.00000 -0.00149 -0.00152 2.54469 D70 3.00265 0.00001 0.00000 -0.00020 -0.00021 3.00243 D71 -1.99365 0.00007 0.00000 0.00210 0.00211 -1.99154 D72 2.14372 0.00005 0.00000 0.00430 0.00435 2.14806 D73 3.09630 0.00002 0.00000 0.00093 0.00096 3.09726 D74 -2.73045 0.00003 0.00000 0.00223 0.00226 -2.72819 D75 -1.44356 0.00009 0.00000 0.00452 0.00459 -1.43898 D76 2.69380 0.00006 0.00000 0.00673 0.00682 2.70063 D77 2.07648 -0.00010 0.00000 -0.00327 -0.00330 2.07318 D78 2.53291 -0.00009 0.00000 -0.00197 -0.00200 2.53092 D79 -2.46338 -0.00003 0.00000 0.00032 0.00033 -2.46306 D80 1.67398 -0.00006 0.00000 0.00253 0.00256 1.67655 D81 -2.02158 -0.00013 0.00000 -0.00324 -0.00327 -2.02486 D82 -0.92188 0.00024 0.00000 0.01261 0.01273 -0.90916 D83 -0.40367 0.00005 0.00000 0.00620 0.00627 -0.39740 D84 -0.86039 0.00004 0.00000 0.00493 0.00499 -0.85540 D85 -2.14419 -0.00003 0.00000 0.00223 0.00226 -2.14194 D86 0.00169 0.00000 0.00000 -0.00002 -0.00002 0.00167 D87 -2.54500 -0.00001 0.00000 0.00141 0.00143 -2.54357 D88 -3.00173 -0.00002 0.00000 0.00014 0.00015 -3.00157 D89 1.99766 -0.00008 0.00000 -0.00256 -0.00258 1.99508 D90 -2.13965 -0.00006 0.00000 -0.00481 -0.00485 -2.14450 D91 -2.08009 0.00011 0.00000 0.00373 0.00376 -2.07634 D92 -2.53682 0.00010 0.00000 0.00246 0.00248 -2.53434 D93 2.46256 0.00003 0.00000 -0.00024 -0.00025 2.46231 D94 -1.67474 0.00006 0.00000 -0.00249 -0.00253 -1.67727 D95 -3.10012 -0.00001 0.00000 -0.00045 -0.00048 -3.10060 D96 2.72634 -0.00002 0.00000 -0.00172 -0.00176 2.72458 D97 1.44254 -0.00009 0.00000 -0.00442 -0.00449 1.43805 D98 -2.69476 -0.00007 0.00000 -0.00667 -0.00676 -2.70153 D99 2.01839 0.00014 0.00000 0.00367 0.00370 2.02209 D100 0.92468 -0.00025 0.00000 -0.01301 -0.01312 0.91156 D101 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D102 -0.40664 -0.00012 0.00000 -0.00387 -0.00387 -0.41052 D103 -2.31846 -0.00015 0.00000 -0.01924 -0.01923 -2.33769 D104 1.36914 0.00005 0.00000 0.01405 0.01401 1.38315 D105 0.34933 0.00004 0.00000 0.00437 0.00438 0.35370 D106 -0.05646 -0.00008 0.00000 0.00050 0.00050 -0.05595 D107 -1.96828 -0.00011 0.00000 -0.01487 -0.01485 -1.98313 D108 1.71933 0.00009 0.00000 0.01842 0.01839 1.73771 D109 2.02234 0.00002 0.00000 -0.00132 -0.00131 2.02103 D110 1.61656 -0.00010 0.00000 -0.00519 -0.00519 1.61137 D111 -0.29526 -0.00013 0.00000 -0.02055 -0.02054 -0.31580 D112 -2.89084 0.00007 0.00000 0.01274 0.01270 -2.87815 D113 -0.80308 0.00036 0.00000 0.02360 0.02355 -0.77953 D114 -1.20886 0.00023 0.00000 0.01973 0.01967 -1.18919 D115 -3.12068 0.00020 0.00000 0.00437 0.00432 -3.11636 D116 0.56692 0.00041 0.00000 0.03766 0.03755 0.60448 D117 -0.00059 0.00000 0.00000 0.00020 0.00020 -0.00039 D118 0.40182 0.00013 0.00000 0.00441 0.00442 0.40624 D119 -1.37174 -0.00005 0.00000 -0.01384 -0.01379 -1.38552 D120 2.31660 0.00015 0.00000 0.01935 0.01934 2.33594 D121 -0.35162 -0.00004 0.00000 -0.00406 -0.00407 -0.35569 D122 0.05080 0.00009 0.00000 0.00015 0.00015 0.05095 D123 -1.72276 -0.00009 0.00000 -0.01809 -0.01806 -1.74082 D124 1.96558 0.00011 0.00000 0.01509 0.01507 1.98065 D125 -2.02260 -0.00002 0.00000 0.00136 0.00136 -2.02125 D126 -1.62019 0.00010 0.00000 0.00557 0.00558 -1.61461 D127 2.88944 -0.00008 0.00000 -0.01267 -0.01263 2.87681 D128 0.29459 0.00012 0.00000 0.02051 0.02050 0.31509 D129 0.80280 -0.00036 0.00000 -0.02356 -0.02351 0.77929 D130 1.20521 -0.00023 0.00000 -0.01935 -0.01929 1.18592 D131 -0.56835 -0.00041 0.00000 -0.03760 -0.03749 -0.60584 D132 3.11999 -0.00021 0.00000 -0.00441 -0.00436 3.11563 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048378 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-7.033944D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403543 -0.000491 0.305440 2 1 0 1.768484 -0.001348 1.317590 3 6 0 0.991467 -1.207932 -0.240314 4 1 0 1.310686 -2.124792 0.222752 5 1 0 0.857381 -1.280826 -1.303849 6 6 0 0.992194 1.207991 -0.238735 7 1 0 0.859419 1.282781 -1.302294 8 1 0 1.311623 2.123807 0.226263 9 6 0 -1.403014 -0.000163 -0.305902 10 1 0 -1.768306 -0.000915 -1.317926 11 6 0 -0.991654 -1.207605 0.240390 12 1 0 -1.311246 -2.124453 -0.222429 13 1 0 -0.858575 -1.279562 1.304132 14 6 0 -0.991802 1.208113 0.238832 15 1 0 -0.859949 1.281874 1.302595 16 1 0 -1.311182 2.124078 -0.225889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075933 0.000000 3 C 1.387648 2.118175 0.000000 4 H 2.127937 2.432543 1.075622 0.000000 5 H 2.127760 3.055997 1.074430 1.802297 0.000000 6 C 1.387718 2.118318 2.415924 3.379623 2.710508 7 H 2.127831 3.056007 2.710884 3.760447 2.563608 8 H 2.127759 2.432283 3.379449 4.248600 3.760200 9 C 2.872369 3.562883 2.682639 3.486788 2.783052 10 H 3.563137 4.410764 3.199139 4.045335 2.921062 11 C 2.682970 3.199028 2.040550 2.478369 2.410179 12 H 3.487111 4.045241 2.478471 2.659457 2.565953 13 H 2.783988 2.921550 2.411037 2.567000 3.121869 14 C 2.683811 3.200890 3.162311 4.050922 3.463259 15 H 2.786068 2.924986 3.465175 4.181278 4.038589 16 H 3.487956 4.047729 4.050271 5.012820 4.178281 6 7 8 9 10 6 C 0.000000 7 H 1.074422 0.000000 8 H 1.075628 1.802304 0.000000 9 C 2.683500 2.785202 3.487650 0.000000 10 H 3.201011 2.924562 4.047830 1.075933 0.000000 11 C 3.162328 3.465309 4.050135 1.387648 2.118405 12 H 4.051085 4.181763 5.012832 2.127909 2.432783 13 H 3.463193 4.038634 4.177856 2.127319 3.055771 14 C 2.040665 2.409911 2.478794 1.387719 2.118538 15 H 2.410724 3.121166 2.565748 2.127393 3.055780 16 H 2.478895 2.564749 2.661493 2.127731 2.432510 11 12 13 14 15 11 C 0.000000 12 H 1.075617 0.000000 13 H 1.074446 1.802537 0.000000 14 C 2.415719 3.379468 2.709454 0.000000 15 H 2.709821 3.759313 2.561437 1.074438 0.000000 16 H 3.379294 4.248533 3.759067 1.075622 1.802549 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 1.408187 -0.000446 0.282984 2 1 0 1.789261 -0.001288 1.289171 3 6 0 0.987480 -1.207903 -0.256111 4 1 0 1.314090 -2.124751 0.201795 5 1 0 0.836412 -1.280804 -1.317366 6 6 0 0.988152 1.208021 -0.254548 7 1 0 0.838391 1.282803 -1.315850 8 1 0 1.314943 2.123848 0.205282 9 6 0 -1.407784 -0.000213 -0.283418 10 1 0 -1.789206 -0.000980 -1.289474 11 6 0 -0.987704 -1.207640 0.256231 12 1 0 -1.314623 -2.124500 -0.201418 13 1 0 -0.837636 -1.279590 1.317710 14 6 0 -0.987957 1.208078 0.254671 15 1 0 -0.839119 1.281846 1.316190 16 1 0 -1.314754 2.124032 -0.204888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781212 4.0036630 2.4589470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.3613755453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619202830 A.U. after 10 cycles Convg = 0.7197D-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 0.001787880 0.000024136 0.000535241 2 1 0.000247992 0.000006772 -0.000041421 3 6 -0.001343582 0.000268734 0.000209148 4 1 -0.000564559 -0.000258778 0.000220682 5 1 -0.000282550 0.000104681 0.000261712 6 6 -0.001333741 -0.000306181 0.000190981 7 1 -0.000291183 -0.000115389 0.000252918 8 1 -0.000586946 0.000275003 0.000201074 9 6 -0.001913622 0.000026551 -0.000490551 10 1 -0.000187037 0.000005884 0.000026852 11 6 0.001282588 0.000358908 -0.000224830 12 1 0.000585375 -0.000273235 -0.000201450 13 1 0.000356184 0.000035159 -0.000280666 14 6 0.001274663 -0.000396609 -0.000206705 15 1 0.000360821 -0.000045530 -0.000271536 16 1 0.000607716 0.000289894 -0.000181447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913622 RMS 0.000604474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000373587 RMS 0.000123164 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 --- -0.02297 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03252 0.03719 0.03735 0.04006 Eigenvalues --- 0.04166 0.04189 0.04435 0.04887 0.04950 Eigenvalues --- 0.04972 0.05184 0.05761 0.05967 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24783 0.24987 Eigenvalues --- 0.25029 0.26266 0.27029 0.27572 0.28032 Eigenvalues --- 0.28281 0.31762 0.32357 0.32549 0.33117 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31363 0.31360 -0.23675 0.23652 -0.23590 R12 R16 R24 R13 R21 1 0.23569 0.16378 -0.16367 0.16091 -0.16080 RFO step: Lambda0=1.508267591D-10 Lambda=-1.62905580D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394801 RMS(Int)= 0.00002309 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00001601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00005 0.00000 0.00012 0.00012 2.03334 R2 2.62228 0.00019 0.00000 0.00280 0.00280 2.62507 R3 2.62241 0.00018 0.00000 0.00276 0.00276 2.62517 R4 5.07008 0.00017 0.00000 -0.02081 -0.02081 5.04927 R5 5.26097 -0.00004 0.00000 -0.01680 -0.01678 5.24420 R6 5.07167 0.00016 0.00000 -0.02105 -0.02105 5.05061 R7 5.26490 -0.00005 0.00000 -0.01729 -0.01727 5.24764 R8 2.03263 0.00022 0.00000 0.00041 0.00038 2.03301 R9 2.03038 -0.00003 0.00000 0.00001 -0.00001 2.03037 R10 5.06945 0.00018 0.00000 -0.02079 -0.02079 5.04866 R11 3.85608 -0.00027 0.00000 -0.04087 -0.04088 3.81520 R12 4.68363 -0.00030 0.00000 -0.03415 -0.03415 4.64948 R13 4.55620 -0.00037 0.00000 -0.03257 -0.03257 4.52363 R14 4.68344 -0.00029 0.00000 -0.03378 -0.03378 4.64966 R15 5.25921 -0.00004 0.00000 -0.01686 -0.01684 5.24237 R16 4.55458 -0.00035 0.00000 -0.03232 -0.03232 4.52226 R17 2.03036 -0.00003 0.00000 0.00001 0.00000 2.03036 R18 2.03264 0.00022 0.00000 0.00040 0.00038 2.03302 R19 5.07108 0.00017 0.00000 -0.02106 -0.02106 5.05002 R20 3.85630 -0.00027 0.00000 -0.04094 -0.04096 3.81534 R21 4.55561 -0.00037 0.00000 -0.03248 -0.03247 4.52313 R22 4.68443 -0.00031 0.00000 -0.03444 -0.03443 4.65000 R23 5.26327 -0.00005 0.00000 -0.01742 -0.01740 5.24586 R24 4.55407 -0.00035 0.00000 -0.03227 -0.03227 4.52180 R25 4.68424 -0.00029 0.00000 -0.03408 -0.03408 4.65017 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62228 0.00018 0.00000 0.00276 0.00276 2.62503 R28 2.62241 0.00017 0.00000 0.00272 0.00272 2.62513 R29 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R30 2.03041 -0.00001 0.00000 -0.00001 -0.00003 2.03038 R31 2.03039 -0.00001 0.00000 -0.00001 -0.00002 2.03037 R32 2.03263 0.00023 0.00000 0.00042 0.00040 2.03303 A1 2.06010 0.00009 0.00000 0.00040 0.00040 2.06050 A2 2.06023 0.00009 0.00000 0.00040 0.00039 2.06062 A3 1.90208 0.00009 0.00000 0.00218 0.00219 1.90426 A4 1.50853 0.00010 0.00000 0.00084 0.00085 1.50938 A5 1.90333 0.00009 0.00000 0.00201 0.00202 1.90534 A6 1.51000 0.00009 0.00000 0.00065 0.00065 1.51065 A7 2.11239 -0.00025 0.00000 -0.00459 -0.00466 2.10773 A8 1.68811 -0.00019 0.00000 -0.00443 -0.00443 1.68368 A9 1.87550 -0.00016 0.00000 -0.00477 -0.00478 1.87071 A10 1.68874 -0.00019 0.00000 -0.00453 -0.00454 1.68421 A11 1.87540 -0.00016 0.00000 -0.00477 -0.00478 1.87062 A12 0.93381 -0.00004 0.00000 0.00391 0.00391 0.93772 A13 1.03616 -0.00001 0.00000 0.00391 0.00390 1.04006 A14 1.03630 -0.00001 0.00000 0.00389 0.00389 1.04019 A15 0.95567 0.00002 0.00000 0.00303 0.00303 0.95870 A16 2.07631 -0.00007 0.00000 -0.00141 -0.00144 2.07487 A17 2.07762 0.00003 0.00000 -0.00267 -0.00269 2.07493 A18 1.45346 0.00019 0.00000 0.00442 0.00443 1.45788 A19 2.20785 0.00023 0.00000 0.00983 0.00986 2.21772 A20 1.98816 0.00005 0.00000 -0.00197 -0.00199 1.98617 A21 2.29054 -0.00010 0.00000 0.00410 0.00410 2.29464 A22 1.52820 -0.00016 0.00000 -0.00108 -0.00109 1.52711 A23 1.49736 -0.00012 0.00000 0.00019 0.00018 1.49753 A24 1.43650 -0.00009 0.00000 0.00107 0.00105 1.43755 A25 2.13685 -0.00002 0.00000 0.00589 0.00591 2.14275 A26 0.84648 0.00006 0.00000 0.00512 0.00514 0.85162 A27 0.85547 0.00006 0.00000 0.00474 0.00476 0.86023 A28 0.75464 0.00010 0.00000 0.00524 0.00527 0.75991 A29 2.07764 0.00003 0.00000 -0.00267 -0.00268 2.07496 A30 2.07591 -0.00007 0.00000 -0.00134 -0.00137 2.07454 A31 1.45285 0.00019 0.00000 0.00452 0.00453 1.45738 A32 2.20834 0.00023 0.00000 0.00981 0.00984 2.21818 A33 1.98817 0.00005 0.00000 -0.00197 -0.00199 1.98619 A34 2.13628 -0.00001 0.00000 0.00597 0.00599 2.14227 A35 1.43496 -0.00009 0.00000 0.00126 0.00125 1.43620 A36 2.29057 -0.00011 0.00000 0.00401 0.00401 2.29457 A37 1.49639 -0.00013 0.00000 0.00023 0.00021 1.49661 A38 1.52984 -0.00017 0.00000 -0.00139 -0.00140 1.52844 A39 0.85535 0.00006 0.00000 0.00476 0.00477 0.86012 A40 0.84616 0.00006 0.00000 0.00518 0.00520 0.85136 A41 0.75462 0.00010 0.00000 0.00526 0.00529 0.75991 A42 0.93402 -0.00003 0.00000 0.00392 0.00392 0.93793 A43 1.03686 -0.00003 0.00000 0.00378 0.00378 1.04064 A44 1.90258 0.00008 0.00000 0.00186 0.00186 1.90443 A45 1.68898 -0.00020 0.00000 -0.00452 -0.00453 1.68446 A46 1.03701 -0.00003 0.00000 0.00376 0.00376 1.04077 A47 0.95688 -0.00002 0.00000 0.00274 0.00274 0.95962 A48 1.50891 0.00009 0.00000 0.00051 0.00052 1.50942 A49 1.87627 -0.00018 0.00000 -0.00489 -0.00490 1.87137 A50 1.90381 0.00008 0.00000 0.00170 0.00170 1.90551 A51 1.68837 -0.00020 0.00000 -0.00443 -0.00443 1.68393 A52 1.51037 0.00009 0.00000 0.00032 0.00032 1.51069 A53 1.87637 -0.00018 0.00000 -0.00490 -0.00491 1.87146 A54 2.06047 0.00009 0.00000 0.00033 0.00032 2.06079 A55 2.06058 0.00009 0.00000 0.00034 0.00033 2.06091 A56 2.11209 -0.00025 0.00000 -0.00457 -0.00463 2.10745 A57 0.84644 0.00006 0.00000 0.00509 0.00510 0.85154 A58 0.85570 0.00005 0.00000 0.00464 0.00465 0.86035 A59 1.45323 0.00020 0.00000 0.00444 0.00444 1.45767 A60 2.29054 -0.00011 0.00000 0.00388 0.00388 2.29442 A61 0.75468 0.00010 0.00000 0.00526 0.00528 0.75996 A62 2.20757 0.00024 0.00000 0.00979 0.00982 2.21739 A63 1.52829 -0.00017 0.00000 -0.00126 -0.00127 1.52702 A64 1.43760 -0.00012 0.00000 0.00085 0.00084 1.43844 A65 1.49709 -0.00011 0.00000 0.00011 0.00010 1.49719 A66 2.13800 -0.00004 0.00000 0.00573 0.00575 2.14375 A67 2.07627 -0.00007 0.00000 -0.00136 -0.00139 2.07488 A68 2.07687 0.00008 0.00000 -0.00228 -0.00231 2.07457 A69 1.98855 0.00001 0.00000 -0.00223 -0.00224 1.98631 A70 0.85558 0.00005 0.00000 0.00465 0.00467 0.86025 A71 0.84612 0.00006 0.00000 0.00514 0.00516 0.85128 A72 1.45264 0.00020 0.00000 0.00453 0.00453 1.45717 A73 2.29058 -0.00011 0.00000 0.00379 0.00379 2.29437 A74 0.75465 0.00010 0.00000 0.00528 0.00531 0.75996 A75 2.13737 -0.00004 0.00000 0.00585 0.00587 2.14324 A76 1.49614 -0.00012 0.00000 0.00015 0.00014 1.49628 A77 2.20808 0.00024 0.00000 0.00976 0.00979 2.21786 A78 1.43601 -0.00012 0.00000 0.00107 0.00106 1.43707 A79 1.52993 -0.00018 0.00000 -0.00157 -0.00158 1.52835 A80 2.07691 0.00008 0.00000 -0.00229 -0.00231 2.07460 A81 2.07587 -0.00007 0.00000 -0.00129 -0.00131 2.07456 A82 1.98858 0.00001 0.00000 -0.00224 -0.00225 1.98633 D1 -0.31638 0.00004 0.00000 -0.00752 -0.00752 -0.32390 D2 -2.87931 0.00001 0.00000 0.00438 0.00437 -2.87494 D3 2.02060 0.00002 0.00000 -0.00022 -0.00022 2.02038 D4 1.61094 -0.00007 0.00000 -0.00204 -0.00204 1.60889 D5 -3.11548 0.00024 0.00000 0.00482 0.00479 -3.11069 D6 0.60477 0.00020 0.00000 0.01671 0.01668 0.62145 D7 -0.77850 0.00021 0.00000 0.01212 0.01209 -0.76641 D8 -1.18816 0.00013 0.00000 0.01029 0.01027 -1.17790 D9 -2.33738 0.00003 0.00000 -0.00721 -0.00722 -2.34459 D10 1.38287 -0.00001 0.00000 0.00468 0.00468 1.38755 D11 -0.00039 0.00000 0.00000 0.00008 0.00008 -0.00031 D12 -0.41006 -0.00008 0.00000 -0.00174 -0.00174 -0.41180 D13 -1.98263 -0.00001 0.00000 -0.00574 -0.00574 -1.98836 D14 1.73762 -0.00005 0.00000 0.00616 0.00615 1.74378 D15 0.35436 -0.00003 0.00000 0.00156 0.00156 0.35592 D16 -0.05531 -0.00012 0.00000 -0.00026 -0.00026 -0.05557 D17 2.87792 0.00000 0.00000 -0.00421 -0.00420 2.87372 D18 0.31565 -0.00005 0.00000 0.00753 0.00754 0.32319 D19 -2.02083 -0.00002 0.00000 0.00026 0.00026 -2.02056 D20 -1.61418 0.00007 0.00000 0.00247 0.00247 -1.61171 D21 -0.60619 -0.00020 0.00000 -0.01654 -0.01651 -0.62270 D22 3.11472 -0.00024 0.00000 -0.00480 -0.00477 3.10995 D23 0.77825 -0.00021 0.00000 -0.01208 -0.01205 0.76620 D24 1.18490 -0.00012 0.00000 -0.00987 -0.00984 1.17506 D25 -1.38530 0.00002 0.00000 -0.00437 -0.00437 -1.38967 D26 2.33561 -0.00003 0.00000 0.00737 0.00737 2.34298 D27 -0.00086 0.00000 0.00000 0.00009 0.00009 -0.00077 D28 0.40578 0.00009 0.00000 0.00230 0.00230 0.40808 D29 -1.74077 0.00005 0.00000 -0.00575 -0.00575 -1.74652 D30 1.98014 0.00001 0.00000 0.00599 0.00599 1.98613 D31 -0.35633 0.00004 0.00000 -0.00128 -0.00128 -0.35762 D32 0.05031 0.00013 0.00000 0.00093 0.00093 0.05124 D33 -1.43887 0.00005 0.00000 0.00239 0.00241 -1.43646 D34 -2.46291 -0.00004 0.00000 -0.00028 -0.00028 -2.46319 D35 2.14456 0.00004 0.00000 -0.00115 -0.00116 2.14339 D36 -1.99159 0.00009 0.00000 0.00291 0.00292 -1.98868 D37 2.70143 0.00001 0.00000 0.00335 0.00339 2.70482 D38 1.67739 -0.00008 0.00000 0.00068 0.00070 1.67809 D39 0.00167 0.00000 0.00000 -0.00019 -0.00019 0.00148 D40 2.14870 0.00004 0.00000 0.00387 0.00389 2.15259 D41 3.09769 0.00001 0.00000 0.00050 0.00051 3.09820 D42 2.07365 -0.00008 0.00000 -0.00217 -0.00218 2.07147 D43 0.39792 0.00000 0.00000 -0.00304 -0.00306 0.39486 D44 2.54496 0.00004 0.00000 0.00102 0.00102 2.54598 D45 -2.72759 0.00000 0.00000 0.00106 0.00107 -2.72651 D46 2.53156 -0.00009 0.00000 -0.00161 -0.00162 2.52994 D47 0.85584 -0.00001 0.00000 -0.00248 -0.00250 0.85334 D48 3.00287 0.00004 0.00000 0.00158 0.00158 3.00445 D49 2.46216 0.00004 0.00000 0.00038 0.00038 2.46254 D50 1.43796 -0.00005 0.00000 -0.00229 -0.00231 1.43564 D51 -2.14213 -0.00004 0.00000 0.00081 0.00082 -2.14131 D52 1.99514 -0.00010 0.00000 -0.00340 -0.00340 1.99174 D53 -1.67813 0.00008 0.00000 -0.00059 -0.00061 -1.67874 D54 -2.70234 -0.00001 0.00000 -0.00326 -0.00330 -2.70563 D55 0.00076 0.00000 0.00000 -0.00017 -0.00016 0.00060 D56 -2.14515 -0.00005 0.00000 -0.00437 -0.00439 -2.14954 D57 -2.07683 0.00009 0.00000 0.00261 0.00262 -2.07421 D58 -3.10103 -0.00001 0.00000 -0.00005 -0.00007 -3.10110 D59 -0.39793 0.00000 0.00000 0.00304 0.00306 -0.39487 D60 -2.54385 -0.00005 0.00000 -0.00116 -0.00116 -2.54501 D61 -2.53500 0.00009 0.00000 0.00209 0.00209 -2.53291 D62 2.72398 0.00000 0.00000 -0.00058 -0.00060 2.72338 D63 -0.85610 0.00001 0.00000 0.00252 0.00253 -0.85357 D64 -3.00202 -0.00005 0.00000 -0.00169 -0.00169 -3.00371 D65 0.39739 0.00000 0.00000 -0.00303 -0.00305 0.39435 D66 0.85513 0.00000 0.00000 -0.00239 -0.00241 0.85272 D67 2.14434 0.00004 0.00000 -0.00131 -0.00132 2.14302 D68 0.00076 0.00000 0.00000 -0.00017 -0.00016 0.00060 D69 2.54469 0.00004 0.00000 0.00105 0.00104 2.54574 D70 3.00243 0.00004 0.00000 0.00168 0.00168 3.00411 D71 -1.99154 0.00008 0.00000 0.00276 0.00277 -1.98877 D72 2.14806 0.00004 0.00000 0.00391 0.00393 2.15199 D73 3.09726 0.00001 0.00000 0.00057 0.00058 3.09784 D74 -2.72819 0.00001 0.00000 0.00120 0.00122 -2.72697 D75 -1.43898 0.00005 0.00000 0.00229 0.00231 -1.43667 D76 2.70063 0.00001 0.00000 0.00343 0.00347 2.70409 D77 2.07318 -0.00007 0.00000 -0.00201 -0.00202 2.07116 D78 2.53092 -0.00007 0.00000 -0.00138 -0.00138 2.52953 D79 -2.46306 -0.00003 0.00000 -0.00030 -0.00029 -2.46335 D80 1.67655 -0.00007 0.00000 0.00085 0.00086 1.67741 D81 -2.02486 -0.00011 0.00000 -0.00250 -0.00251 -2.02736 D82 -0.90916 0.00012 0.00000 0.00566 0.00567 -0.90348 D83 -0.39740 0.00000 0.00000 0.00303 0.00305 -0.39435 D84 -0.85540 0.00000 0.00000 0.00243 0.00245 -0.85296 D85 -2.14194 -0.00004 0.00000 0.00099 0.00100 -2.14094 D86 0.00167 0.00000 0.00000 -0.00019 -0.00019 0.00148 D87 -2.54357 -0.00005 0.00000 -0.00119 -0.00119 -2.54476 D88 -3.00157 -0.00004 0.00000 -0.00179 -0.00179 -3.00336 D89 1.99508 -0.00009 0.00000 -0.00323 -0.00324 1.99184 D90 -2.14450 -0.00005 0.00000 -0.00441 -0.00442 -2.14892 D91 -2.07634 0.00008 0.00000 0.00245 0.00245 -2.07389 D92 -2.53434 0.00008 0.00000 0.00185 0.00185 -2.53249 D93 2.46231 0.00004 0.00000 0.00040 0.00040 2.46271 D94 -1.67727 0.00007 0.00000 -0.00077 -0.00079 -1.67805 D95 -3.10060 -0.00001 0.00000 -0.00012 -0.00014 -3.10074 D96 2.72458 -0.00001 0.00000 -0.00072 -0.00074 2.72384 D97 1.43805 -0.00005 0.00000 -0.00217 -0.00219 1.43586 D98 -2.70153 -0.00001 0.00000 -0.00334 -0.00338 -2.70490 D99 2.02209 0.00012 0.00000 0.00289 0.00290 2.02498 D100 0.91156 -0.00013 0.00000 -0.00600 -0.00602 0.90554 D101 -0.00086 0.00000 0.00000 0.00009 0.00009 -0.00077 D102 -0.41052 -0.00009 0.00000 -0.00175 -0.00175 -0.41227 D103 -2.33769 0.00003 0.00000 -0.00697 -0.00697 -2.34466 D104 1.38315 -0.00002 0.00000 0.00466 0.00466 1.38780 D105 0.35370 -0.00003 0.00000 0.00165 0.00165 0.35536 D106 -0.05595 -0.00012 0.00000 -0.00020 -0.00019 -0.05614 D107 -1.98313 0.00000 0.00000 -0.00541 -0.00541 -1.98853 D108 1.73771 -0.00005 0.00000 0.00622 0.00622 1.74393 D109 2.02103 0.00001 0.00000 -0.00062 -0.00062 2.02041 D110 1.61137 -0.00008 0.00000 -0.00247 -0.00247 1.60890 D111 -0.31580 0.00004 0.00000 -0.00768 -0.00769 -0.32349 D112 -2.87815 -0.00001 0.00000 0.00395 0.00394 -2.87421 D113 -0.77953 0.00022 0.00000 0.01214 0.01211 -0.76742 D114 -1.18919 0.00013 0.00000 0.01029 0.01026 -1.17893 D115 -3.11636 0.00025 0.00000 0.00508 0.00504 -3.11132 D116 0.60448 0.00020 0.00000 0.01670 0.01667 0.62115 D117 -0.00039 0.00000 0.00000 0.00008 0.00008 -0.00031 D118 0.40624 0.00010 0.00000 0.00231 0.00231 0.40855 D119 -1.38552 0.00002 0.00000 -0.00438 -0.00438 -1.38990 D120 2.33594 -0.00003 0.00000 0.00712 0.00712 2.34306 D121 -0.35569 0.00003 0.00000 -0.00137 -0.00137 -0.35706 D122 0.05095 0.00013 0.00000 0.00086 0.00085 0.05180 D123 -1.74082 0.00005 0.00000 -0.00583 -0.00583 -1.74665 D124 1.98065 0.00000 0.00000 0.00566 0.00566 1.98631 D125 -2.02125 -0.00001 0.00000 0.00066 0.00066 -2.02058 D126 -1.61461 0.00009 0.00000 0.00289 0.00289 -1.61172 D127 2.87681 0.00001 0.00000 -0.00380 -0.00380 2.87301 D128 0.31509 -0.00004 0.00000 0.00770 0.00770 0.32279 D129 0.77929 -0.00022 0.00000 -0.01210 -0.01207 0.76722 D130 1.18592 -0.00012 0.00000 -0.00987 -0.00984 1.17608 D131 -0.60584 -0.00020 0.00000 -0.01656 -0.01653 -0.62237 D132 3.11563 -0.00025 0.00000 -0.00506 -0.00503 3.11060 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019852 0.001800 NO RMS Displacement 0.003949 0.001200 NO Predicted change in Energy=-8.295154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401513 -0.000440 0.306518 2 1 0 1.767404 -0.001185 1.318395 3 6 0 0.981040 -1.207639 -0.237128 4 1 0 1.301539 -2.125049 0.224424 5 1 0 0.850305 -1.280172 -1.301100 6 6 0 0.981689 1.207654 -0.235770 7 1 0 0.852105 1.281839 -1.299763 8 1 0 1.302317 2.124166 0.227485 9 6 0 -1.401112 -0.000107 -0.306909 10 1 0 -1.766987 -0.000755 -1.318778 11 6 0 -0.981353 -1.207297 0.237253 12 1 0 -1.302019 -2.124726 -0.224160 13 1 0 -0.851491 -1.279293 1.301374 14 6 0 -0.981428 1.207768 0.235919 15 1 0 -0.852658 1.281328 1.300060 16 1 0 -1.301795 2.124464 -0.227165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.389128 2.119799 0.000000 4 H 2.128543 2.434050 1.075822 0.000000 5 H 2.127434 3.055917 1.074425 1.801293 0.000000 6 C 1.389179 2.119921 2.415293 3.379496 2.709514 7 H 2.127493 3.055924 2.709855 3.759259 2.562012 8 H 2.128389 2.433826 3.379350 4.249217 3.759043 9 C 2.868971 3.561053 2.671637 3.478795 2.774142 10 H 3.561036 4.409830 3.190327 4.038559 2.913321 11 C 2.671957 3.190492 2.018917 2.460494 2.393077 12 H 3.478979 4.038595 2.460401 2.641920 2.550602 13 H 2.775109 2.914182 2.393803 2.551601 3.109499 14 C 2.672669 3.192084 3.147895 4.039770 3.450727 15 H 2.776931 2.917173 3.452586 4.171446 4.028324 16 H 3.479642 4.040683 4.039102 5.003963 4.168503 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 H 1.075826 1.801303 0.000000 9 C 2.672356 2.775992 3.479460 0.000000 10 H 3.191925 2.916343 4.040650 1.075986 0.000000 11 C 3.147900 3.452505 4.039046 1.389107 2.119952 12 H 4.039828 4.171554 5.003962 2.128538 2.434263 13 H 3.450835 4.028344 4.168412 2.127198 3.055812 14 C 2.018990 2.392833 2.460762 1.389157 2.120074 15 H 2.393540 3.108906 2.550434 2.127257 3.055822 16 H 2.460674 2.549464 2.643502 2.128386 2.434046 11 12 13 14 15 11 C 0.000000 12 H 1.075827 0.000000 13 H 1.074430 1.801384 0.000000 14 C 2.415066 3.379344 2.708791 0.000000 15 H 2.709128 3.758507 2.560621 1.074425 0.000000 16 H 3.379201 4.249192 3.758293 1.075831 1.801393 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 1.407336 -0.000321 0.278469 2 1 0 1.793360 -0.001029 1.282839 3 6 0 0.976198 -1.207559 -0.256668 4 1 0 1.305931 -2.124939 0.198395 5 1 0 0.824250 -1.280108 -1.317817 6 6 0 0.976662 1.207734 -0.255330 7 1 0 0.825851 1.281903 -1.316524 8 1 0 1.306395 2.124277 0.201427 9 6 0 -1.406978 -0.000237 -0.278871 10 1 0 -1.792986 -0.000922 -1.283233 11 6 0 -0.976331 -1.207388 0.256804 12 1 0 -1.306065 -2.124847 -0.198111 13 1 0 -0.825240 -1.279367 1.318120 14 6 0 -0.976646 1.207677 0.255464 15 1 0 -0.826659 1.281253 1.316822 16 1 0 -1.306276 2.124343 -0.201132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829393 4.0468911 2.4746997 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8296515963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619291408 A.U. after 10 cycles Convg = 0.5438D-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 0.001194440 0.000015059 0.000489655 2 1 0.000276866 0.000006230 -0.000124145 3 6 0.000133849 0.000500172 -0.000221461 4 1 -0.000407390 -0.000216064 0.000176127 5 1 -0.000028743 0.000015914 0.000108147 6 6 0.000139486 -0.000525604 -0.000236379 7 1 -0.000035898 -0.000025639 0.000102035 8 1 -0.000421227 0.000229626 0.000157493 9 6 -0.001297551 0.000015180 -0.000419637 10 1 -0.000238490 0.000006405 0.000108935 11 6 -0.000166274 0.000512964 0.000192772 12 1 0.000415271 -0.000216927 -0.000166930 13 1 0.000085990 -0.000011469 -0.000116226 14 6 -0.000171207 -0.000537850 0.000208546 15 1 0.000091439 0.000001622 -0.000110045 16 1 0.000429438 0.000230382 -0.000148884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001297551 RMS 0.000357030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215076 RMS 0.000082530 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 --- -0.02289 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02391 0.03236 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05185 0.05787 0.05983 0.06118 Eigenvalues --- 0.06775 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12776 0.24732 0.24927 Eigenvalues --- 0.24968 0.26202 0.26943 0.27503 0.27952 Eigenvalues --- 0.28210 0.31691 0.32312 0.32465 0.33061 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R22 1 0.31405 -0.31391 -0.23644 0.23634 -0.23558 R12 R16 R24 R13 R21 1 0.23550 0.16378 -0.16355 0.16091 -0.16068 RFO step: Lambda0=4.534879763D-11 Lambda=-1.72934331D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071127 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00002 0.00000 -0.00006 -0.00006 2.03328 R2 2.62507 -0.00003 0.00000 0.00032 0.00032 2.62539 R3 2.62517 -0.00004 0.00000 0.00031 0.00031 2.62547 R4 5.04927 0.00021 0.00000 0.00159 0.00159 5.05086 R5 5.24420 0.00004 0.00000 -0.00037 -0.00037 5.24383 R6 5.05061 0.00020 0.00000 0.00145 0.00145 5.05206 R7 5.24764 0.00004 0.00000 -0.00072 -0.00072 5.24692 R8 2.03301 0.00011 0.00000 0.00013 0.00013 2.03314 R9 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03021 R10 5.04866 0.00022 0.00000 0.00169 0.00169 5.05035 R11 3.81520 0.00007 0.00000 -0.00147 -0.00147 3.81373 R12 4.64948 -0.00005 0.00000 -0.00331 -0.00331 4.64618 R13 4.52363 -0.00009 0.00000 -0.00313 -0.00313 4.52050 R14 4.64966 -0.00004 0.00000 -0.00322 -0.00322 4.64644 R15 5.24237 0.00005 0.00000 -0.00003 -0.00003 5.24234 R16 4.52226 -0.00008 0.00000 -0.00281 -0.00281 4.51945 R17 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R18 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R19 5.05002 0.00021 0.00000 0.00154 0.00154 5.05156 R20 3.81534 0.00007 0.00000 -0.00152 -0.00152 3.81382 R21 4.52313 -0.00009 0.00000 -0.00313 -0.00313 4.52000 R22 4.65000 -0.00006 0.00000 -0.00344 -0.00344 4.64656 R23 5.24586 0.00004 0.00000 -0.00040 -0.00040 5.24547 R24 4.52180 -0.00007 0.00000 -0.00282 -0.00282 4.51898 R25 4.65017 -0.00005 0.00000 -0.00335 -0.00335 4.64681 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62503 -0.00004 0.00000 0.00032 0.00032 2.62535 R28 2.62513 -0.00004 0.00000 0.00030 0.00030 2.62543 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R31 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R32 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 A1 2.06050 0.00008 0.00000 0.00049 0.00049 2.06099 A2 2.06062 0.00008 0.00000 0.00049 0.00049 2.06111 A3 1.90426 0.00007 0.00000 0.00101 0.00101 1.90528 A4 1.50938 0.00009 0.00000 0.00106 0.00106 1.51044 A5 1.90534 0.00007 0.00000 0.00091 0.00092 1.90626 A6 1.51065 0.00009 0.00000 0.00094 0.00094 1.51159 A7 2.10773 -0.00020 0.00000 -0.00150 -0.00150 2.10623 A8 1.68368 -0.00017 0.00000 -0.00157 -0.00157 1.68211 A9 1.87071 -0.00013 0.00000 -0.00151 -0.00151 1.86920 A10 1.68421 -0.00017 0.00000 -0.00163 -0.00163 1.68258 A11 1.87062 -0.00013 0.00000 -0.00151 -0.00151 1.86911 A12 0.93772 -0.00011 0.00000 -0.00060 -0.00060 0.93712 A13 1.04006 -0.00009 0.00000 -0.00043 -0.00043 1.03964 A14 1.04019 -0.00009 0.00000 -0.00044 -0.00044 1.03974 A15 0.95870 -0.00005 0.00000 -0.00029 -0.00029 0.95841 A16 2.07487 -0.00005 0.00000 0.00040 0.00040 2.07527 A17 2.07493 0.00007 0.00000 -0.00011 -0.00011 2.07482 A18 1.45788 0.00017 0.00000 0.00157 0.00157 1.45945 A19 2.21772 0.00013 0.00000 0.00186 0.00186 2.21958 A20 1.98617 0.00002 0.00000 0.00002 0.00002 1.98619 A21 2.29464 -0.00015 0.00000 -0.00147 -0.00148 2.29316 A22 1.52711 -0.00013 0.00000 -0.00187 -0.00187 1.52524 A23 1.49753 -0.00011 0.00000 -0.00103 -0.00103 1.49650 A24 1.43755 -0.00008 0.00000 -0.00071 -0.00071 1.43684 A25 2.14275 -0.00006 0.00000 -0.00044 -0.00044 2.14231 A26 0.85162 -0.00002 0.00000 0.00026 0.00026 0.85187 A27 0.86023 -0.00001 0.00000 0.00006 0.00006 0.86029 A28 0.75991 0.00003 0.00000 0.00055 0.00055 0.76046 A29 2.07496 0.00007 0.00000 -0.00010 -0.00010 2.07485 A30 2.07454 -0.00005 0.00000 0.00044 0.00045 2.07498 A31 1.45738 0.00017 0.00000 0.00163 0.00163 1.45900 A32 2.21818 0.00013 0.00000 0.00184 0.00184 2.22002 A33 1.98619 0.00002 0.00000 0.00002 0.00002 1.98621 A34 2.14227 -0.00006 0.00000 -0.00040 -0.00040 2.14187 A35 1.43620 -0.00008 0.00000 -0.00061 -0.00061 1.43560 A36 2.29457 -0.00015 0.00000 -0.00150 -0.00150 2.29307 A37 1.49661 -0.00011 0.00000 -0.00098 -0.00098 1.49562 A38 1.52844 -0.00014 0.00000 -0.00203 -0.00204 1.52640 A39 0.86012 -0.00001 0.00000 0.00007 0.00007 0.86020 A40 0.85136 -0.00002 0.00000 0.00029 0.00029 0.85165 A41 0.75991 0.00003 0.00000 0.00056 0.00056 0.76047 A42 0.93793 -0.00011 0.00000 -0.00064 -0.00064 0.93729 A43 1.04064 -0.00010 0.00000 -0.00057 -0.00057 1.04008 A44 1.90443 0.00007 0.00000 0.00089 0.00089 1.90532 A45 1.68446 -0.00017 0.00000 -0.00166 -0.00166 1.68279 A46 1.04077 -0.00010 0.00000 -0.00058 -0.00058 1.04019 A47 0.95962 -0.00008 0.00000 -0.00053 -0.00053 0.95909 A48 1.50942 0.00009 0.00000 0.00095 0.00095 1.51038 A49 1.87137 -0.00015 0.00000 -0.00167 -0.00167 1.86969 A50 1.90551 0.00007 0.00000 0.00079 0.00079 1.90630 A51 1.68393 -0.00017 0.00000 -0.00161 -0.00161 1.68232 A52 1.51069 0.00008 0.00000 0.00083 0.00084 1.51153 A53 1.87146 -0.00015 0.00000 -0.00167 -0.00167 1.86979 A54 2.06079 0.00008 0.00000 0.00041 0.00041 2.06120 A55 2.06091 0.00008 0.00000 0.00041 0.00041 2.06132 A56 2.10745 -0.00020 0.00000 -0.00142 -0.00143 2.10603 A57 0.85154 -0.00002 0.00000 0.00026 0.00026 0.85180 A58 0.86035 -0.00002 0.00000 0.00001 0.00001 0.86037 A59 1.45767 0.00017 0.00000 0.00161 0.00161 1.45928 A60 2.29442 -0.00015 0.00000 -0.00151 -0.00151 2.29291 A61 0.75996 0.00003 0.00000 0.00053 0.00053 0.76049 A62 2.21739 0.00014 0.00000 0.00190 0.00190 2.21929 A63 1.52702 -0.00013 0.00000 -0.00191 -0.00191 1.52511 A64 1.43844 -0.00010 0.00000 -0.00092 -0.00092 1.43752 A65 1.49719 -0.00010 0.00000 -0.00102 -0.00101 1.49618 A66 2.14375 -0.00008 0.00000 -0.00067 -0.00067 2.14308 A67 2.07488 -0.00005 0.00000 0.00041 0.00042 2.07530 A68 2.07457 0.00010 0.00000 0.00003 0.00002 2.07459 A69 1.98631 0.00000 0.00000 -0.00003 -0.00003 1.98628 A70 0.86025 -0.00002 0.00000 0.00003 0.00003 0.86028 A71 0.85128 -0.00002 0.00000 0.00029 0.00029 0.85158 A72 1.45717 0.00017 0.00000 0.00166 0.00166 1.45883 A73 2.29437 -0.00016 0.00000 -0.00154 -0.00154 2.29283 A74 0.75996 0.00003 0.00000 0.00054 0.00054 0.76050 A75 2.14324 -0.00008 0.00000 -0.00063 -0.00063 2.14261 A76 1.49628 -0.00010 0.00000 -0.00097 -0.00097 1.49531 A77 2.21786 0.00014 0.00000 0.00187 0.00188 2.21974 A78 1.43707 -0.00010 0.00000 -0.00081 -0.00081 1.43626 A79 1.52835 -0.00014 0.00000 -0.00208 -0.00208 1.52628 A80 2.07460 0.00010 0.00000 0.00003 0.00003 2.07463 A81 2.07456 -0.00005 0.00000 0.00046 0.00046 2.07502 A82 1.98633 0.00000 0.00000 -0.00003 -0.00003 1.98630 D1 -0.32390 0.00010 0.00000 0.00086 0.00086 -0.32304 D2 -2.87494 0.00001 0.00000 0.00029 0.00029 -2.87466 D3 2.02038 0.00001 0.00000 0.00027 0.00027 2.02065 D4 1.60889 -0.00003 0.00000 0.00004 0.00004 1.60893 D5 -3.11069 0.00018 0.00000 0.00238 0.00238 -3.10831 D6 0.62145 0.00009 0.00000 0.00181 0.00181 0.62326 D7 -0.76641 0.00009 0.00000 0.00179 0.00179 -0.76461 D8 -1.17790 0.00004 0.00000 0.00156 0.00156 -1.17634 D9 -2.34459 0.00009 0.00000 0.00059 0.00059 -2.34401 D10 1.38755 0.00000 0.00000 0.00002 0.00002 1.38757 D11 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D12 -0.41180 -0.00004 0.00000 -0.00023 -0.00023 -0.41203 D13 -1.98836 0.00004 0.00000 0.00041 0.00041 -1.98795 D14 1.74378 -0.00004 0.00000 -0.00016 -0.00016 1.74362 D15 0.35592 -0.00005 0.00000 -0.00017 -0.00017 0.35575 D16 -0.05557 -0.00009 0.00000 -0.00041 -0.00041 -0.05598 D17 2.87372 -0.00001 0.00000 -0.00016 -0.00016 2.87357 D18 0.32319 -0.00010 0.00000 -0.00081 -0.00081 0.32237 D19 -2.02056 -0.00001 0.00000 -0.00025 -0.00025 -2.02081 D20 -1.61171 0.00004 0.00000 0.00023 0.00023 -1.61148 D21 -0.62270 -0.00009 0.00000 -0.00168 -0.00168 -0.62438 D22 3.10995 -0.00018 0.00000 -0.00234 -0.00234 3.10762 D23 0.76620 -0.00009 0.00000 -0.00177 -0.00177 0.76443 D24 1.17506 -0.00004 0.00000 -0.00129 -0.00129 1.17376 D25 -1.38967 0.00000 0.00000 0.00019 0.00019 -1.38948 D26 2.34298 -0.00009 0.00000 -0.00047 -0.00047 2.34251 D27 -0.00077 0.00000 0.00000 0.00010 0.00010 -0.00067 D28 0.40808 0.00005 0.00000 0.00058 0.00058 0.40866 D29 -1.74652 0.00005 0.00000 0.00043 0.00043 -1.74609 D30 1.98613 -0.00004 0.00000 -0.00023 -0.00023 1.98590 D31 -0.35762 0.00005 0.00000 0.00033 0.00033 -0.35728 D32 0.05124 0.00010 0.00000 0.00081 0.00081 0.05205 D33 -1.43646 0.00003 0.00000 0.00046 0.00046 -1.43600 D34 -2.46319 -0.00003 0.00000 -0.00016 -0.00016 -2.46335 D35 2.14339 0.00004 0.00000 -0.00007 -0.00007 2.14332 D36 -1.98868 0.00006 0.00000 0.00142 0.00142 -1.98726 D37 2.70482 -0.00001 0.00000 0.00033 0.00034 2.70515 D38 1.67809 -0.00007 0.00000 -0.00028 -0.00028 1.67781 D39 0.00148 0.00000 0.00000 -0.00019 -0.00019 0.00129 D40 2.15259 0.00003 0.00000 0.00130 0.00130 2.15389 D41 3.09820 0.00001 0.00000 0.00013 0.00013 3.09833 D42 2.07147 -0.00004 0.00000 -0.00049 -0.00049 2.07098 D43 0.39486 0.00002 0.00000 -0.00040 -0.00040 0.39446 D44 2.54598 0.00005 0.00000 0.00109 0.00109 2.54707 D45 -2.72651 0.00002 0.00000 0.00020 0.00020 -2.72631 D46 2.52994 -0.00004 0.00000 -0.00041 -0.00041 2.52953 D47 0.85334 0.00002 0.00000 -0.00032 -0.00032 0.85302 D48 3.00445 0.00005 0.00000 0.00117 0.00117 3.00562 D49 2.46254 0.00003 0.00000 0.00023 0.00023 2.46277 D50 1.43564 -0.00003 0.00000 -0.00038 -0.00038 1.43526 D51 -2.14131 -0.00004 0.00000 -0.00012 -0.00012 -2.14143 D52 1.99174 -0.00007 0.00000 -0.00171 -0.00171 1.99002 D53 -1.67874 0.00007 0.00000 0.00035 0.00035 -1.67839 D54 -2.70563 0.00001 0.00000 -0.00026 -0.00026 -2.70590 D55 0.00060 0.00000 0.00000 0.00000 0.00000 0.00059 D56 -2.14954 -0.00003 0.00000 -0.00160 -0.00160 -2.15114 D57 -2.07421 0.00005 0.00000 0.00075 0.00075 -2.07346 D58 -3.10110 -0.00001 0.00000 0.00014 0.00014 -3.10097 D59 -0.39487 -0.00002 0.00000 0.00040 0.00040 -0.39447 D60 -2.54501 -0.00005 0.00000 -0.00120 -0.00119 -2.54621 D61 -2.53291 0.00005 0.00000 0.00069 0.00069 -2.53222 D62 2.72338 -0.00001 0.00000 0.00008 0.00008 2.72346 D63 -0.85357 -0.00002 0.00000 0.00034 0.00034 -0.85323 D64 -3.00371 -0.00006 0.00000 -0.00125 -0.00125 -3.00496 D65 0.39435 0.00002 0.00000 -0.00029 -0.00029 0.39406 D66 0.85272 0.00003 0.00000 -0.00018 -0.00018 0.85254 D67 2.14302 0.00003 0.00000 -0.00004 -0.00004 2.14298 D68 0.00060 0.00000 0.00000 0.00000 0.00000 0.00059 D69 2.54574 0.00005 0.00000 0.00116 0.00116 2.54690 D70 3.00411 0.00005 0.00000 0.00127 0.00127 3.00539 D71 -1.98877 0.00006 0.00000 0.00141 0.00141 -1.98736 D72 2.15199 0.00003 0.00000 0.00145 0.00145 2.15344 D73 3.09784 0.00001 0.00000 0.00023 0.00023 3.09807 D74 -2.72697 0.00002 0.00000 0.00034 0.00034 -2.72663 D75 -1.43667 0.00003 0.00000 0.00047 0.00048 -1.43619 D76 2.70409 -0.00001 0.00000 0.00051 0.00051 2.70461 D77 2.07116 -0.00004 0.00000 -0.00039 -0.00039 2.07076 D78 2.52953 -0.00003 0.00000 -0.00028 -0.00028 2.52925 D79 -2.46335 -0.00003 0.00000 -0.00015 -0.00015 -2.46350 D80 1.67741 -0.00006 0.00000 -0.00011 -0.00011 1.67730 D81 -2.02736 -0.00007 0.00000 -0.00083 -0.00083 -2.02819 D82 -0.90348 0.00004 0.00000 0.00049 0.00049 -0.90299 D83 -0.39435 -0.00002 0.00000 0.00029 0.00029 -0.39406 D84 -0.85296 -0.00003 0.00000 0.00020 0.00020 -0.85276 D85 -2.14094 -0.00004 0.00000 -0.00015 -0.00015 -2.14108 D86 0.00148 0.00000 0.00000 -0.00019 -0.00019 0.00129 D87 -2.54476 -0.00005 0.00000 -0.00127 -0.00127 -2.54603 D88 -3.00336 -0.00006 0.00000 -0.00136 -0.00136 -3.00472 D89 1.99184 -0.00007 0.00000 -0.00171 -0.00170 1.99014 D90 -2.14892 -0.00003 0.00000 -0.00175 -0.00175 -2.15067 D91 -2.07389 0.00004 0.00000 0.00065 0.00065 -2.07324 D92 -2.53249 0.00004 0.00000 0.00056 0.00056 -2.53193 D93 2.46271 0.00003 0.00000 0.00021 0.00021 2.46293 D94 -1.67805 0.00006 0.00000 0.00017 0.00017 -1.67788 D95 -3.10074 -0.00001 0.00000 0.00004 0.00003 -3.10070 D96 2.72384 -0.00001 0.00000 -0.00005 -0.00005 2.72379 D97 1.43586 -0.00003 0.00000 -0.00040 -0.00040 1.43546 D98 -2.70490 0.00001 0.00000 -0.00044 -0.00044 -2.70535 D99 2.02498 0.00007 0.00000 0.00105 0.00105 2.02604 D100 0.90554 -0.00004 0.00000 -0.00068 -0.00068 0.90486 D101 -0.00077 0.00000 0.00000 0.00010 0.00010 -0.00067 D102 -0.41227 -0.00004 0.00000 -0.00014 -0.00014 -0.41241 D103 -2.34466 0.00009 0.00000 0.00070 0.00070 -2.34397 D104 1.38780 0.00000 0.00000 -0.00004 -0.00004 1.38776 D105 0.35536 -0.00004 0.00000 -0.00004 -0.00004 0.35532 D106 -0.05614 -0.00009 0.00000 -0.00027 -0.00027 -0.05642 D107 -1.98853 0.00005 0.00000 0.00056 0.00056 -1.98797 D108 1.74393 -0.00005 0.00000 -0.00018 -0.00018 1.74375 D109 2.02041 0.00000 0.00000 0.00016 0.00016 2.02056 D110 1.60890 -0.00004 0.00000 -0.00008 -0.00008 1.60883 D111 -0.32349 0.00009 0.00000 0.00076 0.00076 -0.32273 D112 -2.87421 0.00000 0.00000 0.00001 0.00001 -2.87419 D113 -0.76742 0.00009 0.00000 0.00199 0.00199 -0.76543 D114 -1.17893 0.00005 0.00000 0.00176 0.00176 -1.17717 D115 -3.11132 0.00019 0.00000 0.00259 0.00259 -3.10872 D116 0.62115 0.00009 0.00000 0.00185 0.00185 0.62300 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 0.40855 0.00005 0.00000 0.00048 0.00048 0.40904 D119 -1.38990 0.00000 0.00000 0.00025 0.00025 -1.38966 D120 2.34306 -0.00009 0.00000 -0.00058 -0.00058 2.34248 D121 -0.35706 0.00005 0.00000 0.00020 0.00020 -0.35686 D122 0.05180 0.00010 0.00000 0.00068 0.00068 0.05248 D123 -1.74665 0.00005 0.00000 0.00044 0.00044 -1.74621 D124 1.98631 -0.00005 0.00000 -0.00038 -0.00038 1.98593 D125 -2.02058 0.00000 0.00000 -0.00014 -0.00014 -2.02072 D126 -1.61172 0.00005 0.00000 0.00035 0.00035 -1.61137 D127 2.87301 0.00000 0.00000 0.00011 0.00011 2.87312 D128 0.32279 -0.00010 0.00000 -0.00072 -0.00072 0.32207 D129 0.76722 -0.00009 0.00000 -0.00197 -0.00197 0.76525 D130 1.17608 -0.00004 0.00000 -0.00149 -0.00149 1.17459 D131 -0.62237 -0.00009 0.00000 -0.00173 -0.00173 -0.62410 D132 3.11060 -0.00019 0.00000 -0.00256 -0.00255 3.10804 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003682 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-8.639362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402815 -0.000412 0.307036 2 1 0 1.769320 -0.001095 1.318655 3 6 0 0.980748 -1.207277 -0.236549 4 1 0 1.299694 -2.125327 0.224970 5 1 0 0.849670 -1.279547 -1.300410 6 6 0 0.981355 1.207270 -0.235314 7 1 0 0.851305 1.281047 -1.299193 8 1 0 1.300400 2.124510 0.227754 9 6 0 -1.402546 -0.000077 -0.307307 10 1 0 -1.768935 -0.000663 -1.318957 11 6 0 -0.981121 -1.206961 0.236678 12 1 0 -1.300168 -2.125013 -0.224775 13 1 0 -0.850715 -1.278880 1.300648 14 6 0 -0.981154 1.207412 0.235468 15 1 0 -0.851726 1.280750 1.299456 16 1 0 -1.299873 2.124817 -0.227505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075964 0.000000 3 C 1.389298 2.120231 0.000000 4 H 2.128999 2.434966 1.075891 0.000000 5 H 2.127449 3.056092 1.074340 1.801291 0.000000 6 C 1.389341 2.120343 2.414547 3.379261 2.708511 7 H 2.127504 3.056104 2.708824 3.758658 2.560595 8 H 2.128865 2.434779 3.379135 4.249838 3.758463 9 C 2.871840 3.564335 2.672532 3.478808 2.774126 10 H 3.564247 4.413190 3.191909 4.039108 2.914273 11 C 2.672801 3.192133 2.018136 2.458790 2.391590 12 H 3.478919 4.039179 2.458650 2.638476 2.548256 13 H 2.774914 2.915072 2.392145 2.549081 3.107541 14 C 2.673438 3.193570 3.146837 4.038505 3.449030 15 H 2.776550 2.917769 3.450732 4.169471 4.026062 16 H 3.479491 4.041047 4.037842 5.002620 4.166696 6 7 8 9 10 6 C 0.000000 7 H 1.074335 0.000000 8 H 1.075895 1.801300 0.000000 9 C 2.673172 2.775781 3.479378 0.000000 10 H 3.193349 2.916990 4.040977 1.075954 0.000000 11 C 3.146839 3.450633 4.037835 1.389276 2.120331 12 H 4.038511 4.169467 5.002618 2.129001 2.435126 13 H 3.449145 4.026074 4.166709 2.127293 3.056026 14 C 2.018186 2.391341 2.458987 1.389318 2.120444 15 H 2.391883 3.106975 2.547964 2.127348 3.056040 16 H 2.458852 2.547161 2.639826 2.128869 2.434944 11 12 13 14 15 11 C 0.000000 12 H 1.075895 0.000000 13 H 1.074342 1.801351 0.000000 14 C 2.414373 3.379149 2.708001 0.000000 15 H 2.708311 3.758139 2.559631 1.074337 0.000000 16 H 3.379025 4.249831 3.757945 1.075899 1.801359 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 1.408892 -0.000272 0.277853 2 1 0 1.796304 -0.000912 1.281651 3 6 0 0.975765 -1.207183 -0.256855 4 1 0 1.304311 -2.125198 0.197950 5 1 0 0.822653 -1.279473 -1.317768 6 6 0 0.976146 1.207363 -0.255641 7 1 0 0.824046 1.281122 -1.316593 8 1 0 1.304634 2.124639 0.200706 9 6 0 -1.408609 -0.000231 -0.278161 10 1 0 -1.795907 -0.000861 -1.281992 11 6 0 -0.975865 -1.207069 0.256968 12 1 0 -1.304322 -2.125156 -0.197765 13 1 0 -0.823408 -1.278969 1.318004 14 6 0 -0.976174 1.207304 0.255752 15 1 0 -0.824709 1.280661 1.316826 16 1 0 -1.304524 2.124674 -0.200512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851474 4.0454576 2.4745494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8318378273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619305830 A.U. after 8 cycles Convg = 0.6629D-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 0.000696572 0.000011630 0.000342569 2 1 0.000251625 0.000006195 -0.000110551 3 6 0.000198483 0.000402846 -0.000176411 4 1 -0.000312720 -0.000155331 0.000122675 5 1 0.000030521 0.000009691 0.000042266 6 6 0.000201413 -0.000422814 -0.000190235 7 1 0.000026073 -0.000018922 0.000036489 8 1 -0.000322557 0.000166596 0.000105308 9 6 -0.000777616 0.000011599 -0.000288122 10 1 -0.000226080 0.000006384 0.000099004 11 6 -0.000212731 0.000402852 0.000152376 12 1 0.000313754 -0.000154208 -0.000115576 13 1 0.000010639 -0.000006916 -0.000046877 14 6 -0.000215289 -0.000422496 0.000166895 15 1 0.000013958 -0.000002442 -0.000041086 16 1 0.000323957 0.000165336 -0.000098724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777616 RMS 0.000248569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140202 RMS 0.000058520 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 --- -0.02287 0.01498 0.01738 0.01871 0.02044 Eigenvalues --- 0.02392 0.02684 0.03247 0.03704 0.04011 Eigenvalues --- 0.04060 0.04160 0.04204 0.04479 0.04955 Eigenvalues --- 0.04964 0.05182 0.05392 0.05789 0.05983 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10051 Eigenvalues --- 0.10355 0.10545 0.11536 0.24741 0.24931 Eigenvalues --- 0.24976 0.25992 0.26949 0.27513 0.27781 Eigenvalues --- 0.28211 0.31683 0.32317 0.32450 0.33061 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 0.31454 -0.31352 0.23668 -0.23593 0.23584 R22 R16 R24 R13 R21 1 -0.23507 0.16416 -0.16310 0.16130 -0.16020 RFO step: Lambda0=4.299059025D-11 Lambda=-2.65872326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150042 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00002 0.00000 -0.00015 -0.00015 2.03313 R2 2.62539 -0.00006 0.00000 0.00024 0.00024 2.62563 R3 2.62547 -0.00006 0.00000 0.00020 0.00020 2.62568 R4 5.05086 0.00013 0.00000 0.00444 0.00445 5.05531 R5 5.24383 0.00004 0.00000 0.00070 0.00070 5.24453 R6 5.05206 0.00013 0.00000 0.00403 0.00403 5.05609 R7 5.24692 0.00003 0.00000 -0.00039 -0.00039 5.24653 R8 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R9 2.03021 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R10 5.05035 0.00014 0.00000 0.00470 0.00471 5.05506 R11 3.81373 0.00007 0.00000 -0.00066 -0.00066 3.81306 R12 4.64618 -0.00003 0.00000 -0.00574 -0.00574 4.64043 R13 4.52050 -0.00003 0.00000 -0.00400 -0.00401 4.51649 R14 4.64644 -0.00003 0.00000 -0.00565 -0.00565 4.64079 R15 5.24234 0.00004 0.00000 0.00164 0.00164 5.24398 R16 4.51945 -0.00002 0.00000 -0.00324 -0.00324 4.51621 R17 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02998 R18 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R19 5.05156 0.00014 0.00000 0.00427 0.00428 5.05584 R20 3.81382 0.00007 0.00000 -0.00076 -0.00076 3.81306 R21 4.52000 -0.00003 0.00000 -0.00399 -0.00400 4.51601 R22 4.64656 -0.00003 0.00000 -0.00605 -0.00606 4.64050 R23 5.24547 0.00004 0.00000 0.00051 0.00051 5.24598 R24 4.51898 -0.00002 0.00000 -0.00325 -0.00325 4.51573 R25 4.64681 -0.00003 0.00000 -0.00596 -0.00597 4.64085 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03312 R27 2.62535 -0.00006 0.00000 0.00026 0.00026 2.62561 R28 2.62543 -0.00006 0.00000 0.00022 0.00022 2.62565 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03021 -0.00003 0.00000 -0.00024 -0.00024 2.02997 R31 2.03020 -0.00003 0.00000 -0.00024 -0.00023 2.02997 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06099 0.00006 0.00000 0.00118 0.00118 2.06217 A2 2.06111 0.00006 0.00000 0.00117 0.00117 2.06228 A3 1.90528 0.00006 0.00000 0.00255 0.00255 1.90783 A4 1.51044 0.00007 0.00000 0.00274 0.00274 1.51318 A5 1.90626 0.00005 0.00000 0.00225 0.00226 1.90851 A6 1.51159 0.00006 0.00000 0.00237 0.00238 1.51397 A7 2.10623 -0.00014 0.00000 -0.00299 -0.00299 2.10323 A8 1.68211 -0.00012 0.00000 -0.00305 -0.00305 1.67906 A9 1.86920 -0.00009 0.00000 -0.00299 -0.00300 1.86621 A10 1.68258 -0.00012 0.00000 -0.00321 -0.00321 1.67936 A11 1.86911 -0.00009 0.00000 -0.00299 -0.00299 1.86611 A12 0.93712 -0.00009 0.00000 -0.00155 -0.00155 0.93557 A13 1.03964 -0.00007 0.00000 -0.00128 -0.00128 1.03836 A14 1.03974 -0.00007 0.00000 -0.00132 -0.00133 1.03842 A15 0.95841 -0.00005 0.00000 -0.00107 -0.00107 0.95734 A16 2.07527 -0.00003 0.00000 0.00127 0.00127 2.07654 A17 2.07482 0.00005 0.00000 -0.00023 -0.00023 2.07459 A18 1.45945 0.00012 0.00000 0.00306 0.00306 1.46251 A19 2.21958 0.00009 0.00000 0.00345 0.00346 2.22304 A20 1.98619 0.00001 0.00000 0.00003 0.00002 1.98621 A21 2.29316 -0.00012 0.00000 -0.00391 -0.00391 2.28925 A22 1.52524 -0.00010 0.00000 -0.00450 -0.00450 1.52073 A23 1.49650 -0.00008 0.00000 -0.00254 -0.00254 1.49396 A24 1.43684 -0.00005 0.00000 -0.00119 -0.00119 1.43565 A25 2.14231 -0.00004 0.00000 -0.00094 -0.00094 2.14137 A26 0.85187 -0.00002 0.00000 0.00032 0.00032 0.85219 A27 0.86029 -0.00001 0.00000 -0.00029 -0.00029 0.86000 A28 0.76046 0.00001 0.00000 0.00085 0.00085 0.76131 A29 2.07485 0.00005 0.00000 -0.00021 -0.00022 2.07464 A30 2.07498 -0.00003 0.00000 0.00139 0.00140 2.07638 A31 1.45900 0.00012 0.00000 0.00322 0.00322 1.46223 A32 2.22002 0.00009 0.00000 0.00336 0.00336 2.22338 A33 1.98621 0.00001 0.00000 0.00003 0.00002 1.98623 A34 2.14187 -0.00004 0.00000 -0.00084 -0.00084 2.14102 A35 1.43560 -0.00005 0.00000 -0.00087 -0.00087 1.43473 A36 2.29307 -0.00012 0.00000 -0.00396 -0.00396 2.28911 A37 1.49562 -0.00008 0.00000 -0.00235 -0.00235 1.49328 A38 1.52640 -0.00010 0.00000 -0.00496 -0.00497 1.52143 A39 0.86020 -0.00001 0.00000 -0.00024 -0.00024 0.85996 A40 0.85165 -0.00002 0.00000 0.00041 0.00041 0.85206 A41 0.76047 0.00001 0.00000 0.00088 0.00088 0.76135 A42 0.93729 -0.00009 0.00000 -0.00168 -0.00168 0.93562 A43 1.04008 -0.00008 0.00000 -0.00161 -0.00161 1.03846 A44 1.90532 0.00005 0.00000 0.00228 0.00228 1.90760 A45 1.68279 -0.00012 0.00000 -0.00332 -0.00332 1.67947 A46 1.04019 -0.00008 0.00000 -0.00166 -0.00166 1.03852 A47 0.95909 -0.00007 0.00000 -0.00161 -0.00161 0.95748 A48 1.51038 0.00007 0.00000 0.00253 0.00253 1.51291 A49 1.86969 -0.00010 0.00000 -0.00339 -0.00339 1.86630 A50 1.90630 0.00005 0.00000 0.00198 0.00199 1.90829 A51 1.68232 -0.00012 0.00000 -0.00316 -0.00316 1.67917 A52 1.51153 0.00006 0.00000 0.00216 0.00217 1.51370 A53 1.86979 -0.00011 0.00000 -0.00339 -0.00340 1.86639 A54 2.06120 0.00006 0.00000 0.00095 0.00095 2.06215 A55 2.06132 0.00006 0.00000 0.00094 0.00094 2.06226 A56 2.10603 -0.00014 0.00000 -0.00276 -0.00276 2.10326 A57 0.85180 -0.00002 0.00000 0.00034 0.00034 0.85213 A58 0.86037 -0.00002 0.00000 -0.00036 -0.00037 0.86000 A59 1.45928 0.00012 0.00000 0.00315 0.00315 1.46243 A60 2.29291 -0.00012 0.00000 -0.00392 -0.00392 2.28899 A61 0.76049 0.00001 0.00000 0.00079 0.00079 0.76128 A62 2.21929 0.00009 0.00000 0.00357 0.00357 2.22286 A63 1.52511 -0.00010 0.00000 -0.00454 -0.00455 1.52056 A64 1.43752 -0.00006 0.00000 -0.00165 -0.00165 1.43587 A65 1.49618 -0.00007 0.00000 -0.00247 -0.00247 1.49371 A66 2.14308 -0.00005 0.00000 -0.00149 -0.00149 2.14159 A67 2.07530 -0.00003 0.00000 0.00127 0.00128 2.07658 A68 2.07459 0.00007 0.00000 -0.00002 -0.00002 2.07457 A69 1.98628 0.00000 0.00000 0.00001 0.00000 1.98629 A70 0.86028 -0.00002 0.00000 -0.00032 -0.00032 0.85996 A71 0.85158 -0.00002 0.00000 0.00043 0.00043 0.85201 A72 1.45883 0.00012 0.00000 0.00331 0.00331 1.46214 A73 2.29283 -0.00012 0.00000 -0.00397 -0.00397 2.28886 A74 0.76050 0.00001 0.00000 0.00082 0.00082 0.76132 A75 2.14261 -0.00005 0.00000 -0.00137 -0.00137 2.14124 A76 1.49531 -0.00007 0.00000 -0.00229 -0.00228 1.49303 A77 2.21974 0.00009 0.00000 0.00347 0.00347 2.22321 A78 1.43626 -0.00006 0.00000 -0.00131 -0.00131 1.43495 A79 1.52628 -0.00010 0.00000 -0.00501 -0.00501 1.52127 A80 2.07463 0.00007 0.00000 -0.00001 -0.00001 2.07462 A81 2.07502 -0.00003 0.00000 0.00139 0.00140 2.07642 A82 1.98630 0.00000 0.00000 0.00002 0.00001 1.98631 D1 -0.32304 0.00009 0.00000 0.00339 0.00338 -0.31966 D2 -2.87466 0.00002 0.00000 0.00144 0.00144 -2.87322 D3 2.02065 0.00001 0.00000 0.00119 0.00119 2.02184 D4 1.60893 -0.00001 0.00000 0.00081 0.00081 1.60974 D5 -3.10831 0.00012 0.00000 0.00514 0.00513 -3.10318 D6 0.62326 0.00006 0.00000 0.00319 0.00319 0.62645 D7 -0.76461 0.00005 0.00000 0.00294 0.00294 -0.76168 D8 -1.17634 0.00002 0.00000 0.00257 0.00256 -1.17377 D9 -2.34401 0.00007 0.00000 0.00222 0.00221 -2.34180 D10 1.38757 0.00001 0.00000 0.00027 0.00027 1.38783 D11 -0.00031 0.00000 0.00000 0.00002 0.00002 -0.00029 D12 -0.41203 -0.00003 0.00000 -0.00036 -0.00036 -0.41239 D13 -1.98795 0.00004 0.00000 0.00183 0.00183 -1.98612 D14 1.74362 -0.00002 0.00000 -0.00012 -0.00011 1.74351 D15 0.35575 -0.00003 0.00000 -0.00037 -0.00037 0.35538 D16 -0.05598 -0.00006 0.00000 -0.00074 -0.00074 -0.05672 D17 2.87357 -0.00002 0.00000 -0.00103 -0.00103 2.87254 D18 0.32237 -0.00009 0.00000 -0.00323 -0.00323 0.31915 D19 -2.02081 -0.00001 0.00000 -0.00112 -0.00112 -2.02194 D20 -1.61148 0.00002 0.00000 0.00001 0.00001 -1.61147 D21 -0.62438 -0.00006 0.00000 -0.00278 -0.00277 -0.62715 D22 3.10762 -0.00013 0.00000 -0.00498 -0.00497 3.10264 D23 0.76443 -0.00005 0.00000 -0.00288 -0.00287 0.76156 D24 1.17376 -0.00002 0.00000 -0.00174 -0.00174 1.17203 D25 -1.38948 -0.00001 0.00000 0.00039 0.00039 -1.38909 D26 2.34251 -0.00007 0.00000 -0.00181 -0.00181 2.34071 D27 -0.00067 0.00000 0.00000 0.00029 0.00029 -0.00038 D28 0.40866 0.00003 0.00000 0.00143 0.00143 0.41009 D29 -1.74609 0.00002 0.00000 0.00096 0.00096 -1.74514 D30 1.98590 -0.00004 0.00000 -0.00125 -0.00125 1.98465 D31 -0.35728 0.00003 0.00000 0.00086 0.00086 -0.35643 D32 0.05205 0.00006 0.00000 0.00199 0.00199 0.05404 D33 -1.43600 0.00002 0.00000 0.00108 0.00109 -1.43491 D34 -2.46335 -0.00002 0.00000 -0.00005 -0.00005 -2.46340 D35 2.14332 0.00003 0.00000 0.00009 0.00009 2.14341 D36 -1.98726 0.00005 0.00000 0.00322 0.00322 -1.98404 D37 2.70515 -0.00001 0.00000 0.00043 0.00043 2.70558 D38 1.67781 -0.00005 0.00000 -0.00071 -0.00071 1.67710 D39 0.00129 0.00000 0.00000 -0.00057 -0.00057 0.00072 D40 2.15389 0.00002 0.00000 0.00257 0.00256 2.15646 D41 3.09833 0.00001 0.00000 0.00033 0.00033 3.09866 D42 2.07098 -0.00003 0.00000 -0.00081 -0.00081 2.07017 D43 0.39446 0.00002 0.00000 -0.00066 -0.00066 0.39380 D44 2.54707 0.00004 0.00000 0.00247 0.00247 2.54953 D45 -2.72631 0.00002 0.00000 0.00055 0.00055 -2.72576 D46 2.52953 -0.00002 0.00000 -0.00059 -0.00059 2.52894 D47 0.85302 0.00002 0.00000 -0.00045 -0.00045 0.85257 D48 3.00562 0.00005 0.00000 0.00269 0.00268 3.00830 D49 2.46277 0.00002 0.00000 0.00028 0.00028 2.46305 D50 1.43526 -0.00002 0.00000 -0.00084 -0.00084 1.43443 D51 -2.14143 -0.00003 0.00000 -0.00066 -0.00066 -2.14209 D52 1.99002 -0.00006 0.00000 -0.00410 -0.00409 1.98594 D53 -1.67839 0.00005 0.00000 0.00091 0.00091 -1.67748 D54 -2.70590 0.00001 0.00000 -0.00020 -0.00021 -2.70610 D55 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D56 -2.15114 -0.00003 0.00000 -0.00346 -0.00346 -2.15460 D57 -2.07346 0.00003 0.00000 0.00160 0.00160 -2.07186 D58 -3.10097 -0.00001 0.00000 0.00049 0.00049 -3.10048 D59 -0.39447 -0.00002 0.00000 0.00066 0.00067 -0.39381 D60 -2.54621 -0.00004 0.00000 -0.00277 -0.00276 -2.54897 D61 -2.53222 0.00003 0.00000 0.00146 0.00146 -2.53076 D62 2.72346 -0.00001 0.00000 0.00034 0.00034 2.72380 D63 -0.85323 -0.00002 0.00000 0.00052 0.00052 -0.85271 D64 -3.00496 -0.00005 0.00000 -0.00292 -0.00291 -3.00787 D65 0.39406 0.00002 0.00000 -0.00035 -0.00035 0.39371 D66 0.85254 0.00003 0.00000 -0.00006 -0.00006 0.85248 D67 2.14298 0.00003 0.00000 0.00022 0.00022 2.14320 D68 0.00059 0.00000 0.00000 -0.00003 -0.00003 0.00056 D69 2.54690 0.00004 0.00000 0.00269 0.00269 2.54959 D70 3.00539 0.00005 0.00000 0.00298 0.00297 3.00836 D71 -1.98736 0.00005 0.00000 0.00326 0.00326 -1.98411 D72 2.15344 0.00002 0.00000 0.00301 0.00301 2.15644 D73 3.09807 0.00001 0.00000 0.00061 0.00061 3.09868 D74 -2.72663 0.00002 0.00000 0.00089 0.00090 -2.72573 D75 -1.43619 0.00002 0.00000 0.00118 0.00118 -1.43501 D76 2.70461 -0.00001 0.00000 0.00092 0.00093 2.70553 D77 2.07076 -0.00003 0.00000 -0.00058 -0.00058 2.07018 D78 2.52925 -0.00002 0.00000 -0.00030 -0.00030 2.52895 D79 -2.46350 -0.00002 0.00000 -0.00002 -0.00002 -2.46351 D80 1.67730 -0.00004 0.00000 -0.00027 -0.00027 1.67704 D81 -2.02819 -0.00005 0.00000 -0.00164 -0.00164 -2.02983 D82 -0.90299 0.00003 0.00000 0.00082 0.00082 -0.90217 D83 -0.39406 -0.00002 0.00000 0.00035 0.00035 -0.39372 D84 -0.85276 -0.00003 0.00000 0.00013 0.00013 -0.85263 D85 -2.14108 -0.00003 0.00000 -0.00080 -0.00079 -2.14188 D86 0.00129 0.00000 0.00000 -0.00057 -0.00057 0.00072 D87 -2.54603 -0.00004 0.00000 -0.00300 -0.00299 -2.54902 D88 -3.00472 -0.00005 0.00000 -0.00322 -0.00321 -3.00793 D89 1.99014 -0.00005 0.00000 -0.00415 -0.00414 1.98600 D90 -2.15067 -0.00003 0.00000 -0.00391 -0.00391 -2.15458 D91 -2.07324 0.00003 0.00000 0.00138 0.00138 -2.07186 D92 -2.53193 0.00002 0.00000 0.00116 0.00116 -2.53077 D93 2.46293 0.00002 0.00000 0.00023 0.00023 2.46316 D94 -1.67788 0.00004 0.00000 0.00046 0.00046 -1.67742 D95 -3.10070 -0.00001 0.00000 0.00021 0.00021 -3.10050 D96 2.72379 -0.00001 0.00000 -0.00001 -0.00001 2.72378 D97 1.43546 -0.00002 0.00000 -0.00094 -0.00094 1.43453 D98 -2.70535 0.00001 0.00000 -0.00070 -0.00071 -2.70606 D99 2.02604 0.00005 0.00000 0.00233 0.00233 2.02837 D100 0.90486 -0.00003 0.00000 -0.00140 -0.00140 0.90346 D101 -0.00067 0.00000 0.00000 0.00029 0.00029 -0.00038 D102 -0.41241 -0.00003 0.00000 -0.00009 -0.00009 -0.41250 D103 -2.34397 0.00008 0.00000 0.00244 0.00244 -2.34153 D104 1.38776 0.00001 0.00000 0.00014 0.00014 1.38790 D105 0.35532 -0.00003 0.00000 -0.00001 -0.00001 0.35531 D106 -0.05642 -0.00006 0.00000 -0.00039 -0.00039 -0.05681 D107 -1.98797 0.00005 0.00000 0.00213 0.00213 -1.98584 D108 1.74375 -0.00002 0.00000 -0.00016 -0.00016 1.74359 D109 2.02056 0.00001 0.00000 0.00099 0.00099 2.02155 D110 1.60883 -0.00002 0.00000 0.00060 0.00060 1.60943 D111 -0.32273 0.00008 0.00000 0.00313 0.00313 -0.31960 D112 -2.87419 0.00002 0.00000 0.00083 0.00083 -2.87336 D113 -0.76543 0.00006 0.00000 0.00351 0.00350 -0.76193 D114 -1.17717 0.00003 0.00000 0.00312 0.00312 -1.17405 D115 -3.10872 0.00013 0.00000 0.00565 0.00564 -3.10308 D116 0.62300 0.00006 0.00000 0.00335 0.00335 0.62635 D117 -0.00031 0.00000 0.00000 0.00002 0.00002 -0.00029 D118 0.40904 0.00003 0.00000 0.00116 0.00116 0.41020 D119 -1.38966 -0.00001 0.00000 0.00051 0.00051 -1.38915 D120 2.34248 -0.00007 0.00000 -0.00204 -0.00204 2.34044 D121 -0.35686 0.00003 0.00000 0.00050 0.00050 -0.35636 D122 0.05248 0.00006 0.00000 0.00165 0.00165 0.05413 D123 -1.74621 0.00002 0.00000 0.00099 0.00099 -1.74522 D124 1.98593 -0.00004 0.00000 -0.00156 -0.00156 1.98438 D125 -2.02072 -0.00001 0.00000 -0.00092 -0.00092 -2.02164 D126 -1.61137 0.00002 0.00000 0.00022 0.00022 -1.61115 D127 2.87312 -0.00002 0.00000 -0.00043 -0.00043 2.87268 D128 0.32207 -0.00008 0.00000 -0.00298 -0.00298 0.31909 D129 0.76525 -0.00006 0.00000 -0.00344 -0.00344 0.76181 D130 1.17459 -0.00002 0.00000 -0.00230 -0.00229 1.17230 D131 -0.62410 -0.00006 0.00000 -0.00295 -0.00295 -0.62705 D132 3.10804 -0.00013 0.00000 -0.00550 -0.00550 3.10255 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008913 0.001800 NO RMS Displacement 0.001502 0.001200 NO Predicted change in Energy=-1.329741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405616 -0.000322 0.308103 2 1 0 1.773903 -0.000819 1.318990 3 6 0 0.980779 -1.206378 -0.235447 4 1 0 1.295786 -2.125879 0.226103 5 1 0 0.849276 -1.278078 -1.299178 6 6 0 0.981265 1.206314 -0.234595 7 1 0 0.850404 1.279066 -1.298331 8 1 0 1.296328 2.125257 0.228029 9 6 0 -1.405660 0.000016 -0.308048 10 1 0 -1.773652 -0.000382 -1.319040 11 6 0 -0.981261 -1.206145 0.235574 12 1 0 -1.296283 -2.125575 -0.226103 13 1 0 -0.849958 -1.277854 1.299321 14 6 0 -0.981175 1.206543 0.234750 15 1 0 -0.850480 1.279218 1.298503 16 1 0 -1.295821 2.125575 -0.227978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 C 1.389426 2.121012 0.000000 4 H 2.129972 2.436981 1.075983 0.000000 5 H 2.127329 3.056326 1.074225 1.801283 0.000000 6 C 1.389448 2.121101 2.412692 3.378561 2.706097 7 H 2.127375 3.056358 2.706318 3.757115 2.557145 8 H 2.129892 2.436898 3.378487 4.251136 3.756981 9 C 2.878006 3.571676 2.675024 3.478873 2.774996 10 H 3.571462 4.420899 3.196169 4.040626 2.917646 11 C 2.675154 3.196486 2.017786 2.455798 2.389875 12 H 3.478841 4.040785 2.455611 2.631219 2.544242 13 H 2.775287 2.918193 2.390025 2.544634 3.104770 14 C 2.675570 3.197460 3.145241 4.036046 3.446278 15 H 2.776344 2.919982 3.447419 4.165475 4.022050 16 H 3.479164 4.042012 4.035452 4.999748 4.163384 6 7 8 9 10 6 C 0.000000 7 H 1.074221 0.000000 8 H 1.075984 1.801294 0.000000 9 C 2.675436 2.776051 3.479191 0.000000 10 H 3.197140 2.919433 4.041849 1.075883 0.000000 11 C 3.145238 3.447337 4.035555 1.389411 2.120984 12 H 4.035936 4.165276 4.999744 2.129980 2.436972 13 H 3.446355 4.022048 4.163577 2.127297 3.056299 14 C 2.017784 2.389619 2.455830 1.389433 2.121074 15 H 2.389768 3.104280 2.543715 2.127343 3.056330 16 H 2.455647 2.543328 2.631954 2.129900 2.436890 11 12 13 14 15 11 C 0.000000 12 H 1.075981 0.000000 13 H 1.074216 1.801320 0.000000 14 C 2.412688 3.378563 2.706060 0.000000 15 H 2.706280 3.757097 2.557072 1.074213 0.000000 16 H 3.378488 4.251150 3.756963 1.075983 1.801332 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 -1.412145 -0.000147 -0.276931 2 1 0 -1.802668 -0.000588 -1.279437 3 6 0 -0.975568 -1.206264 0.257099 4 1 0 -1.300815 -2.125719 -0.197383 5 1 0 -0.820613 -1.277988 1.317667 6 6 0 -0.975749 1.206429 0.256267 7 1 0 -0.821417 1.279157 1.316853 8 1 0 -1.300830 2.125417 -0.199283 9 6 0 1.412054 -0.000189 0.276979 10 1 0 1.802286 -0.000643 1.279597 11 6 0 0.975590 -1.206290 -0.257140 12 1 0 1.300610 -2.125765 0.197463 13 1 0 0.820816 -1.277975 -1.317728 14 6 0 0.975846 1.206398 -0.256307 15 1 0 0.821698 1.279097 -1.316914 16 1 0 1.300758 2.125385 0.199362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903404 4.0399112 2.4735488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8193670503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619320170 A.U. after 13 cycles Convg = 0.2638D-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 -0.000174104 0.000004149 0.000141676 2 1 0.000144769 0.000006586 -0.000054673 3 6 0.000200196 0.000079295 -0.000146951 4 1 -0.000066569 -0.000036945 0.000031555 5 1 0.000090283 -0.000000520 -0.000041820 6 6 0.000198712 -0.000089164 -0.000157179 7 1 0.000094280 -0.000006856 -0.000045965 8 1 -0.000067038 0.000043738 0.000018531 9 6 0.000149605 0.000003985 -0.000148734 10 1 -0.000148506 0.000006659 0.000053071 11 6 -0.000180915 0.000077725 0.000138470 12 1 0.000055289 -0.000034932 -0.000024004 13 1 -0.000084306 -0.000006633 0.000047089 14 6 -0.000179468 -0.000088104 0.000148884 15 1 -0.000088308 -0.000000705 0.000051195 16 1 0.000056080 0.000041723 -0.000011143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200196 RMS 0.000098758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055228 RMS 0.000015246 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 --- -0.02284 0.00897 0.01718 0.01769 0.02034 Eigenvalues --- 0.02131 0.02396 0.03245 0.03706 0.03936 Eigenvalues --- 0.04007 0.04159 0.04194 0.04489 0.04953 Eigenvalues --- 0.04955 0.05174 0.05311 0.05790 0.05983 Eigenvalues --- 0.06113 0.06821 0.06849 0.09643 0.10033 Eigenvalues --- 0.10335 0.10549 0.11415 0.24763 0.24941 Eigenvalues --- 0.24999 0.25917 0.26966 0.27542 0.27749 Eigenvalues --- 0.28220 0.31673 0.32326 0.32433 0.33065 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 0.31437 -0.31384 0.23642 -0.23584 0.23559 R22 R16 R24 R13 R21 1 -0.23498 0.16398 -0.16312 0.16111 -0.16017 RFO step: Lambda0=3.989116502D-11 Lambda=-2.70691791D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039430 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62563 -0.00002 0.00000 -0.00021 -0.00021 2.62543 R3 2.62568 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R4 5.05531 0.00001 0.00000 0.00265 0.00265 5.05796 R5 5.24453 0.00002 0.00000 0.00200 0.00200 5.24654 R6 5.05609 0.00001 0.00000 0.00251 0.00251 5.05861 R7 5.24653 0.00002 0.00000 0.00165 0.00165 5.24818 R8 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05506 0.00001 0.00000 0.00273 0.00273 5.05779 R11 3.81306 0.00004 0.00000 0.00403 0.00403 3.81710 R12 4.64043 0.00001 0.00000 0.00226 0.00226 4.64269 R13 4.51649 0.00005 0.00000 0.00308 0.00308 4.51957 R14 4.64079 0.00001 0.00000 0.00219 0.00219 4.64298 R15 5.24398 0.00002 0.00000 0.00221 0.00221 5.24619 R16 4.51621 0.00005 0.00000 0.00320 0.00320 4.51941 R17 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R18 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 R19 5.05584 0.00001 0.00000 0.00259 0.00259 5.05843 R20 3.81306 0.00004 0.00000 0.00400 0.00400 3.81706 R21 4.51601 0.00006 0.00000 0.00310 0.00310 4.51910 R22 4.64050 0.00002 0.00000 0.00220 0.00220 4.64270 R23 5.24598 0.00002 0.00000 0.00186 0.00186 5.24784 R24 4.51573 0.00006 0.00000 0.00322 0.00322 4.51894 R25 4.64085 0.00001 0.00000 0.00214 0.00214 4.64298 R26 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62561 -0.00002 0.00000 -0.00020 -0.00020 2.62541 R28 2.62565 -0.00002 0.00000 -0.00020 -0.00020 2.62545 R29 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R30 2.02997 0.00000 0.00000 0.00001 0.00001 2.02999 R31 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06217 0.00001 0.00000 0.00025 0.00025 2.06242 A2 2.06228 0.00001 0.00000 0.00024 0.00024 2.06252 A3 1.90783 0.00001 0.00000 0.00046 0.00046 1.90829 A4 1.51318 0.00002 0.00000 0.00063 0.00063 1.51381 A5 1.90851 0.00001 0.00000 0.00036 0.00036 1.90887 A6 1.51397 0.00001 0.00000 0.00051 0.00051 1.51448 A7 2.10323 -0.00001 0.00000 -0.00003 -0.00003 2.10321 A8 1.67906 0.00000 0.00000 0.00006 0.00006 1.67912 A9 1.86621 0.00000 0.00000 0.00007 0.00007 1.86628 A10 1.67936 0.00000 0.00000 0.00001 0.00001 1.67938 A11 1.86611 0.00000 0.00000 0.00007 0.00007 1.86618 A12 0.93557 -0.00001 0.00000 -0.00059 -0.00059 0.93497 A13 1.03836 -0.00001 0.00000 -0.00060 -0.00060 1.03776 A14 1.03842 -0.00001 0.00000 -0.00061 -0.00061 1.03780 A15 0.95734 -0.00002 0.00000 -0.00055 -0.00055 0.95679 A16 2.07654 0.00000 0.00000 0.00044 0.00044 2.07698 A17 2.07459 0.00000 0.00000 0.00017 0.00017 2.07476 A18 1.46251 0.00000 0.00000 -0.00006 -0.00006 1.46245 A19 2.22304 0.00000 0.00000 -0.00051 -0.00051 2.22253 A20 1.98621 0.00000 0.00000 0.00022 0.00022 1.98642 A21 2.28925 -0.00003 0.00000 -0.00120 -0.00120 2.28804 A22 1.52073 -0.00002 0.00000 -0.00082 -0.00082 1.51991 A23 1.49396 -0.00001 0.00000 -0.00057 -0.00057 1.49339 A24 1.43565 0.00001 0.00000 -0.00007 -0.00007 1.43558 A25 2.14137 0.00001 0.00000 -0.00055 -0.00055 2.14082 A26 0.85219 0.00000 0.00000 -0.00041 -0.00041 0.85179 A27 0.86000 -0.00001 0.00000 -0.00054 -0.00054 0.85946 A28 0.76131 0.00000 0.00000 -0.00040 -0.00040 0.76091 A29 2.07464 0.00000 0.00000 0.00017 0.00017 2.07481 A30 2.07638 0.00000 0.00000 0.00047 0.00047 2.07685 A31 1.46223 0.00000 0.00000 -0.00001 -0.00001 1.46222 A32 2.22338 0.00000 0.00000 -0.00054 -0.00054 2.22284 A33 1.98623 0.00000 0.00000 0.00022 0.00022 1.98645 A34 2.14102 0.00001 0.00000 -0.00050 -0.00050 2.14052 A35 1.43473 0.00001 0.00000 0.00005 0.00005 1.43478 A36 2.28911 -0.00003 0.00000 -0.00119 -0.00119 2.28792 A37 1.49328 -0.00001 0.00000 -0.00048 -0.00048 1.49280 A38 1.52143 -0.00002 0.00000 -0.00094 -0.00094 1.52049 A39 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A40 0.85206 0.00000 0.00000 -0.00038 -0.00038 0.85168 A41 0.76135 0.00000 0.00000 -0.00039 -0.00039 0.76095 A42 0.93562 -0.00001 0.00000 -0.00062 -0.00062 0.93500 A43 1.03846 -0.00002 0.00000 -0.00066 -0.00066 1.03781 A44 1.90760 0.00002 0.00000 0.00046 0.00046 1.90806 A45 1.67947 -0.00001 0.00000 -0.00002 -0.00002 1.67945 A46 1.03852 -0.00002 0.00000 -0.00067 -0.00067 1.03785 A47 0.95748 -0.00002 0.00000 -0.00063 -0.00063 0.95685 A48 1.51291 0.00002 0.00000 0.00064 0.00064 1.51355 A49 1.86630 -0.00001 0.00000 -0.00001 -0.00001 1.86629 A50 1.90829 0.00001 0.00000 0.00036 0.00036 1.90864 A51 1.67917 -0.00001 0.00000 0.00003 0.00003 1.67920 A52 1.51370 0.00002 0.00000 0.00052 0.00052 1.51422 A53 1.86639 -0.00001 0.00000 -0.00001 -0.00001 1.86638 A54 2.06215 0.00001 0.00000 0.00022 0.00022 2.06237 A55 2.06226 0.00001 0.00000 0.00021 0.00021 2.06247 A56 2.10326 -0.00001 0.00000 0.00000 0.00000 2.10327 A57 0.85213 0.00000 0.00000 -0.00039 -0.00039 0.85175 A58 0.86000 -0.00001 0.00000 -0.00054 -0.00054 0.85946 A59 1.46243 0.00000 0.00000 -0.00003 -0.00003 1.46240 A60 2.28899 -0.00002 0.00000 -0.00115 -0.00115 2.28784 A61 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76088 A62 2.22286 0.00000 0.00000 -0.00046 -0.00046 2.22241 A63 1.52056 -0.00002 0.00000 -0.00079 -0.00079 1.51978 A64 1.43587 0.00001 0.00000 -0.00015 -0.00015 1.43572 A65 1.49371 -0.00001 0.00000 -0.00052 -0.00052 1.49318 A66 2.14159 0.00000 0.00000 -0.00064 -0.00064 2.14095 A67 2.07658 0.00000 0.00000 0.00042 0.00042 2.07700 A68 2.07457 0.00000 0.00000 0.00018 0.00018 2.07475 A69 1.98629 0.00000 0.00000 0.00023 0.00022 1.98651 A70 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85943 A71 0.85201 0.00000 0.00000 -0.00036 -0.00036 0.85164 A72 1.46214 0.00001 0.00000 0.00002 0.00002 1.46216 A73 2.28886 -0.00002 0.00000 -0.00114 -0.00114 2.28772 A74 0.76132 0.00000 0.00000 -0.00040 -0.00040 0.76092 A75 2.14124 0.00000 0.00000 -0.00059 -0.00059 2.14065 A76 1.49303 -0.00001 0.00000 -0.00043 -0.00043 1.49260 A77 2.22321 0.00000 0.00000 -0.00050 -0.00050 2.22271 A78 1.43495 0.00001 0.00000 -0.00003 -0.00003 1.43492 A79 1.52127 -0.00002 0.00000 -0.00091 -0.00091 1.52036 A80 2.07462 0.00000 0.00000 0.00018 0.00018 2.07479 A81 2.07642 0.00000 0.00000 0.00044 0.00044 2.07686 A82 1.98631 0.00000 0.00000 0.00023 0.00023 1.98653 D1 -0.31966 0.00004 0.00000 0.00192 0.00192 -0.31774 D2 -2.87322 0.00003 0.00000 0.00034 0.00034 -2.87288 D3 2.02184 0.00002 0.00000 0.00059 0.00059 2.02244 D4 1.60974 0.00001 0.00000 0.00067 0.00067 1.61041 D5 -3.10318 0.00001 0.00000 0.00041 0.00041 -3.10277 D6 0.62645 -0.00001 0.00000 -0.00117 -0.00117 0.62528 D7 -0.76168 -0.00002 0.00000 -0.00091 -0.00091 -0.76259 D8 -1.17377 -0.00002 0.00000 -0.00084 -0.00084 -1.17461 D9 -2.34180 0.00003 0.00000 0.00134 0.00134 -2.34045 D10 1.38783 0.00001 0.00000 -0.00023 -0.00023 1.38760 D11 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00027 D12 -0.41239 -0.00001 0.00000 0.00009 0.00009 -0.41230 D13 -1.98612 0.00002 0.00000 0.00118 0.00118 -1.98494 D14 1.74351 0.00001 0.00000 -0.00040 -0.00040 1.74311 D15 0.35538 0.00000 0.00000 -0.00014 -0.00014 0.35524 D16 -0.05672 -0.00001 0.00000 -0.00007 -0.00007 -0.05679 D17 2.87254 -0.00003 0.00000 -0.00022 -0.00022 2.87232 D18 0.31915 -0.00004 0.00000 -0.00184 -0.00184 0.31731 D19 -2.02194 -0.00002 0.00000 -0.00058 -0.00058 -2.02251 D20 -1.61147 -0.00001 0.00000 -0.00040 -0.00040 -1.61187 D21 -0.62715 0.00001 0.00000 0.00129 0.00129 -0.62586 D22 3.10264 -0.00001 0.00000 -0.00033 -0.00033 3.10231 D23 0.76156 0.00002 0.00000 0.00093 0.00093 0.76249 D24 1.17203 0.00002 0.00000 0.00111 0.00111 1.17314 D25 -1.38909 -0.00001 0.00000 0.00044 0.00044 -1.38865 D26 2.34071 -0.00003 0.00000 -0.00118 -0.00118 2.33952 D27 -0.00038 0.00000 0.00000 0.00008 0.00008 -0.00030 D28 0.41009 0.00001 0.00000 0.00025 0.00025 0.41035 D29 -1.74514 -0.00001 0.00000 0.00066 0.00066 -1.74448 D30 1.98465 -0.00002 0.00000 -0.00096 -0.00096 1.98369 D31 -0.35643 0.00000 0.00000 0.00030 0.00030 -0.35613 D32 0.05404 0.00001 0.00000 0.00048 0.00048 0.05452 D33 -1.43491 0.00001 0.00000 0.00004 0.00004 -1.43487 D34 -2.46340 0.00000 0.00000 0.00016 0.00016 -2.46325 D35 2.14341 0.00001 0.00000 0.00029 0.00029 2.14370 D36 -1.98404 0.00001 0.00000 0.00033 0.00033 -1.98371 D37 2.70558 -0.00001 0.00000 -0.00040 -0.00040 2.70519 D38 1.67710 -0.00001 0.00000 -0.00029 -0.00029 1.67681 D39 0.00072 0.00000 0.00000 -0.00015 -0.00015 0.00057 D40 2.15646 0.00000 0.00000 -0.00011 -0.00011 2.15634 D41 3.09866 0.00000 0.00000 0.00004 0.00004 3.09870 D42 2.07017 0.00000 0.00000 0.00015 0.00015 2.07032 D43 0.39380 0.00001 0.00000 0.00028 0.00028 0.39408 D44 2.54953 0.00001 0.00000 0.00032 0.00032 2.54985 D45 -2.72576 0.00000 0.00000 0.00004 0.00004 -2.72572 D46 2.52894 0.00000 0.00000 0.00015 0.00015 2.52909 D47 0.85257 0.00001 0.00000 0.00029 0.00029 0.85286 D48 3.00830 0.00001 0.00000 0.00033 0.00033 3.00863 D49 2.46305 0.00000 0.00000 -0.00009 -0.00009 2.46295 D50 1.43443 -0.00001 0.00000 0.00003 0.00003 1.43446 D51 -2.14209 -0.00002 0.00000 -0.00049 -0.00049 -2.14258 D52 1.98594 -0.00001 0.00000 -0.00061 -0.00061 1.98532 D53 -1.67748 0.00001 0.00000 0.00035 0.00035 -1.67713 D54 -2.70610 0.00001 0.00000 0.00048 0.00048 -2.70563 D55 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D56 -2.15460 0.00000 0.00000 -0.00017 -0.00017 -2.15476 D57 -2.07186 0.00000 0.00000 0.00011 0.00011 -2.07174 D58 -3.10048 0.00000 0.00000 0.00024 0.00024 -3.10024 D59 -0.39381 -0.00001 0.00000 -0.00028 -0.00028 -0.39409 D60 -2.54897 -0.00001 0.00000 -0.00041 -0.00041 -2.54938 D61 -2.53076 0.00000 0.00000 0.00013 0.00013 -2.53063 D62 2.72380 0.00000 0.00000 0.00025 0.00025 2.72406 D63 -0.85271 -0.00001 0.00000 -0.00027 -0.00027 -0.85298 D64 -3.00787 -0.00001 0.00000 -0.00039 -0.00039 -3.00826 D65 0.39371 0.00001 0.00000 0.00035 0.00035 0.39406 D66 0.85248 0.00001 0.00000 0.00036 0.00036 0.85284 D67 2.14320 0.00001 0.00000 0.00034 0.00034 2.14355 D68 0.00056 0.00000 0.00000 -0.00004 -0.00004 0.00052 D69 2.54959 0.00001 0.00000 0.00037 0.00037 2.54995 D70 3.00836 0.00001 0.00000 0.00038 0.00038 3.00874 D71 -1.98411 0.00001 0.00000 0.00036 0.00036 -1.98374 D72 2.15644 0.00000 0.00000 -0.00002 -0.00002 2.15642 D73 3.09868 0.00000 0.00000 0.00008 0.00008 3.09876 D74 -2.72573 0.00000 0.00000 0.00009 0.00009 -2.72564 D75 -1.43501 0.00000 0.00000 0.00008 0.00008 -1.43494 D76 2.70553 -0.00001 0.00000 -0.00031 -0.00031 2.70523 D77 2.07018 0.00000 0.00000 0.00018 0.00018 2.07036 D78 2.52895 0.00000 0.00000 0.00019 0.00019 2.52914 D79 -2.46351 0.00000 0.00000 0.00017 0.00017 -2.46334 D80 1.67704 -0.00001 0.00000 -0.00021 -0.00021 1.67682 D81 -2.02983 -0.00001 0.00000 0.00000 0.00000 -2.02984 D82 -0.90217 0.00001 0.00000 -0.00034 -0.00034 -0.90251 D83 -0.39372 -0.00001 0.00000 -0.00035 -0.00035 -0.39406 D84 -0.85263 -0.00001 0.00000 -0.00034 -0.00034 -0.85296 D85 -2.14188 -0.00002 0.00000 -0.00054 -0.00054 -2.14242 D86 0.00072 0.00000 0.00000 -0.00015 -0.00015 0.00057 D87 -2.54902 -0.00001 0.00000 -0.00046 -0.00046 -2.54948 D88 -3.00793 -0.00001 0.00000 -0.00045 -0.00045 -3.00838 D89 1.98600 -0.00002 0.00000 -0.00065 -0.00065 1.98535 D90 -2.15458 0.00000 0.00000 -0.00026 -0.00026 -2.15484 D91 -2.07186 0.00000 0.00000 0.00008 0.00008 -2.07178 D92 -2.53077 0.00000 0.00000 0.00009 0.00009 -2.53068 D93 2.46316 0.00000 0.00000 -0.00012 -0.00011 2.46305 D94 -1.67742 0.00001 0.00000 0.00028 0.00028 -1.67715 D95 -3.10050 0.00000 0.00000 0.00019 0.00019 -3.10030 D96 2.72378 0.00000 0.00000 0.00020 0.00020 2.72398 D97 1.43453 -0.00001 0.00000 0.00000 0.00000 1.43452 D98 -2.70606 0.00001 0.00000 0.00039 0.00039 -2.70567 D99 2.02837 0.00001 0.00000 0.00023 0.00023 2.02859 D100 0.90346 -0.00001 0.00000 0.00015 0.00015 0.90361 D101 -0.00038 0.00000 0.00000 0.00008 0.00008 -0.00030 D102 -0.41250 -0.00001 0.00000 0.00015 0.00015 -0.41235 D103 -2.34153 0.00002 0.00000 0.00133 0.00133 -2.34020 D104 1.38790 0.00001 0.00000 -0.00024 -0.00025 1.38765 D105 0.35531 0.00000 0.00000 -0.00008 -0.00008 0.35523 D106 -0.05681 -0.00001 0.00000 -0.00001 -0.00001 -0.05682 D107 -1.98584 0.00002 0.00000 0.00117 0.00117 -1.98467 D108 1.74359 0.00001 0.00000 -0.00040 -0.00040 1.74318 D109 2.02155 0.00002 0.00000 0.00061 0.00061 2.02216 D110 1.60943 0.00001 0.00000 0.00068 0.00068 1.61011 D111 -0.31960 0.00004 0.00000 0.00186 0.00186 -0.31775 D112 -2.87336 0.00003 0.00000 0.00029 0.00029 -2.87307 D113 -0.76193 -0.00001 0.00000 -0.00078 -0.00078 -0.76271 D114 -1.17405 -0.00002 0.00000 -0.00071 -0.00071 -1.17476 D115 -3.10308 0.00001 0.00000 0.00047 0.00047 -3.10262 D116 0.62635 0.00000 0.00000 -0.00111 -0.00111 0.62524 D117 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00027 D118 0.41020 0.00001 0.00000 0.00020 0.00020 0.41040 D119 -1.38915 -0.00001 0.00000 0.00045 0.00045 -1.38870 D120 2.34044 -0.00002 0.00000 -0.00117 -0.00117 2.33927 D121 -0.35636 0.00000 0.00000 0.00024 0.00024 -0.35612 D122 0.05413 0.00001 0.00000 0.00042 0.00042 0.05455 D123 -1.74522 -0.00001 0.00000 0.00067 0.00067 -1.74455 D124 1.98438 -0.00002 0.00000 -0.00095 -0.00095 1.98342 D125 -2.02164 -0.00002 0.00000 -0.00059 -0.00059 -2.02224 D126 -1.61115 -0.00001 0.00000 -0.00041 -0.00041 -1.61156 D127 2.87268 -0.00003 0.00000 -0.00017 -0.00017 2.87252 D128 0.31909 -0.00004 0.00000 -0.00179 -0.00179 0.31731 D129 0.76181 0.00001 0.00000 0.00080 0.00080 0.76261 D130 1.17230 0.00002 0.00000 0.00098 0.00098 1.17329 D131 -0.62705 0.00000 0.00000 0.00123 0.00123 -0.62582 D132 3.10255 -0.00001 0.00000 -0.00039 -0.00039 3.10216 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002045 0.001800 NO RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-1.353520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406158 -0.000293 0.308228 2 1 0 1.774914 -0.000723 1.318936 3 6 0 0.981844 -1.206280 -0.235604 4 1 0 1.295897 -2.126001 0.226167 5 1 0 0.850184 -1.277880 -1.299328 6 6 0 0.982290 1.206200 -0.234877 7 1 0 0.851160 1.278701 -1.298601 8 1 0 1.296415 2.125438 0.227809 9 6 0 -1.406251 0.000045 -0.308117 10 1 0 -1.774735 -0.000286 -1.318928 11 6 0 -0.982319 -1.206062 0.235723 12 1 0 -1.296422 -2.125689 -0.226195 13 1 0 -0.850783 -1.277711 1.299451 14 6 0 -0.982194 1.206444 0.235024 15 1 0 -0.851154 1.278907 1.298754 16 1 0 -1.295935 2.125748 -0.227787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.389317 2.121066 0.000000 4 H 2.130148 2.437295 1.075988 0.000000 5 H 2.127340 3.056397 1.074231 1.801418 0.000000 6 C 1.389335 2.121144 2.412480 3.378531 2.705764 7 H 2.127381 3.056428 2.705951 3.756955 2.556582 8 H 2.130081 2.437229 3.378469 4.251440 3.756840 9 C 2.879154 3.573110 2.676467 3.479532 2.776165 10 H 3.572914 4.422480 3.197927 4.041629 2.919388 11 C 2.676557 3.198206 2.019921 2.456959 2.391570 12 H 3.479491 4.041784 2.456807 2.631493 2.545254 13 H 2.776347 2.919822 2.391656 2.545539 3.105953 14 C 2.676901 3.199025 3.146454 4.036703 3.447277 15 H 2.777219 2.921317 3.448229 4.165774 4.022654 16 H 3.479751 4.042814 4.036180 5.000104 4.163978 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075989 1.801429 0.000000 9 C 2.676808 2.777036 3.479787 0.000000 10 H 3.198743 2.920881 4.042655 1.075880 0.000000 11 C 3.146452 3.448165 4.036284 1.389308 2.121027 12 H 4.036594 4.165578 5.000101 2.130146 2.437250 13 H 3.447337 4.022652 4.164169 2.127318 3.056372 14 C 2.019902 2.391321 2.456962 1.389326 2.121105 15 H 2.391406 3.105499 2.544718 2.127359 3.056403 16 H 2.456813 2.544435 2.632080 2.130078 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074222 1.801460 0.000000 14 C 2.412507 3.378547 2.705791 0.000000 15 H 2.705977 3.756995 2.556619 1.074218 0.000000 16 H 3.378484 4.251437 3.756881 1.075986 1.801471 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 -1.412629 -0.000125 -0.277364 2 1 0 -1.803388 -0.000501 -1.279771 3 6 0 -0.976688 -1.206171 0.257060 4 1 0 -1.300880 -2.125848 -0.197740 5 1 0 -0.821820 -1.277795 1.317653 6 6 0 -0.976834 1.206309 0.256351 7 1 0 -0.822477 1.278786 1.316956 8 1 0 -1.300876 2.125591 -0.199356 9 6 0 1.412579 -0.000159 0.277365 10 1 0 1.803067 -0.000545 1.279880 11 6 0 0.976704 -1.206207 -0.257084 12 1 0 1.300708 -2.125878 0.197856 13 1 0 0.821940 -1.277833 -1.317683 14 6 0 0.976910 1.206299 -0.256375 15 1 0 0.822661 1.278786 -1.316986 16 1 0 1.300812 2.125559 0.199472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904807 4.0348050 2.4718708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7687694539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.619321934 A.U. after 8 cycles Convg = 0.2564D-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 -0.000184892 0.000001613 0.000089845 2 1 0.000091381 0.000005958 -0.000039418 3 6 0.000046738 0.000026094 -0.000067758 4 1 -0.000027357 -0.000008641 0.000016193 5 1 0.000050152 0.000003702 -0.000019072 6 6 0.000043283 -0.000032563 -0.000076013 7 1 0.000055808 -0.000010072 -0.000023991 8 1 -0.000026901 0.000014155 0.000004515 9 6 0.000173944 0.000001674 -0.000108335 10 1 -0.000097902 0.000005935 0.000041309 11 6 -0.000029851 0.000031120 0.000062887 12 1 0.000017448 -0.000008790 -0.000008167 13 1 -0.000048510 -0.000003074 0.000024232 14 6 -0.000026347 -0.000038280 0.000071110 15 1 -0.000054190 -0.000003181 0.000029148 16 1 0.000017196 0.000014350 0.000003512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184892 RMS 0.000056114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028058 RMS 0.000008005 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 --- -0.02284 0.00797 0.01598 0.01746 0.02038 Eigenvalues --- 0.02100 0.02399 0.03248 0.03708 0.03888 Eigenvalues --- 0.04006 0.04160 0.04192 0.04467 0.04952 Eigenvalues --- 0.04954 0.05173 0.05329 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10028 Eigenvalues --- 0.10331 0.10549 0.11417 0.24770 0.24946 Eigenvalues --- 0.25007 0.25917 0.26977 0.27555 0.27750 Eigenvalues --- 0.28229 0.31679 0.32332 0.32439 0.33070 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R25 R12 1 -0.31410 0.31404 0.23619 -0.23607 0.23536 R22 R16 R24 R13 R21 1 -0.23521 0.16380 -0.16327 0.16093 -0.16031 RFO step: Lambda0=6.252859341D-12 Lambda=-6.11455912D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018817 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62531 R3 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R4 5.05796 -0.00001 0.00000 0.00069 0.00069 5.05865 R5 5.24654 0.00000 0.00000 0.00083 0.00083 5.24736 R6 5.05861 -0.00002 0.00000 0.00057 0.00057 5.05918 R7 5.24818 0.00000 0.00000 0.00056 0.00056 5.24875 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05779 -0.00001 0.00000 0.00074 0.00074 5.05853 R11 3.81710 0.00001 0.00000 0.00152 0.00152 3.81862 R12 4.64269 0.00000 0.00000 0.00078 0.00078 4.64347 R13 4.51957 0.00002 0.00000 0.00159 0.00159 4.52116 R14 4.64298 0.00000 0.00000 0.00071 0.00071 4.64369 R15 5.24619 0.00000 0.00000 0.00090 0.00090 5.24709 R16 4.51941 0.00002 0.00000 0.00162 0.00162 4.52103 R17 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05843 -0.00001 0.00000 0.00063 0.00063 5.05906 R20 3.81706 0.00001 0.00000 0.00150 0.00150 3.81857 R21 4.51910 0.00003 0.00000 0.00165 0.00165 4.52076 R22 4.64270 0.00000 0.00000 0.00075 0.00075 4.64345 R23 5.24784 0.00000 0.00000 0.00064 0.00064 5.24848 R24 4.51894 0.00003 0.00000 0.00169 0.00169 4.52063 R25 4.64298 0.00000 0.00000 0.00068 0.00068 4.64366 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R28 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02999 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 2.06242 0.00000 0.00000 0.00020 0.00020 2.06262 A2 2.06252 0.00000 0.00000 0.00017 0.00017 2.06269 A3 1.90829 0.00001 0.00000 0.00038 0.00038 1.90867 A4 1.51381 0.00001 0.00000 0.00044 0.00044 1.51425 A5 1.90887 0.00001 0.00000 0.00028 0.00028 1.90916 A6 1.51448 0.00001 0.00000 0.00033 0.00033 1.51481 A7 2.10321 0.00000 0.00000 -0.00003 -0.00003 2.10318 A8 1.67912 0.00000 0.00000 0.00015 0.00015 1.67927 A9 1.86628 0.00000 0.00000 0.00013 0.00013 1.86640 A10 1.67938 0.00000 0.00000 0.00010 0.00010 1.67948 A11 1.86618 0.00000 0.00000 0.00014 0.00014 1.86632 A12 0.93497 0.00000 0.00000 -0.00018 -0.00018 0.93479 A13 1.03776 0.00000 0.00000 -0.00023 -0.00023 1.03753 A14 1.03780 0.00000 0.00000 -0.00023 -0.00023 1.03757 A15 0.95679 -0.00001 0.00000 -0.00026 -0.00026 0.95653 A16 2.07698 0.00000 0.00000 0.00013 0.00013 2.07711 A17 2.07476 0.00000 0.00000 0.00007 0.00007 2.07482 A18 1.46245 0.00000 0.00000 -0.00014 -0.00014 1.46231 A19 2.22253 0.00000 0.00000 -0.00032 -0.00032 2.22221 A20 1.98642 0.00000 0.00000 0.00012 0.00012 1.98654 A21 2.28804 -0.00001 0.00000 -0.00049 -0.00049 2.28755 A22 1.51991 -0.00001 0.00000 -0.00034 -0.00034 1.51958 A23 1.49339 0.00000 0.00000 -0.00029 -0.00029 1.49310 A24 1.43558 0.00001 0.00000 0.00016 0.00016 1.43574 A25 2.14082 0.00001 0.00000 -0.00002 -0.00002 2.14080 A26 0.85179 0.00000 0.00000 -0.00013 -0.00013 0.85165 A27 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A28 0.76091 0.00000 0.00000 -0.00017 -0.00017 0.76074 A29 2.07481 -0.00001 0.00000 0.00006 0.00006 2.07486 A30 2.07685 0.00000 0.00000 0.00015 0.00015 2.07699 A31 1.46222 0.00000 0.00000 -0.00010 -0.00010 1.46212 A32 2.22284 0.00000 0.00000 -0.00036 -0.00036 2.22247 A33 1.98645 0.00000 0.00000 0.00011 0.00011 1.98656 A34 2.14052 0.00001 0.00000 0.00003 0.00003 2.14055 A35 1.43478 0.00001 0.00000 0.00030 0.00030 1.43507 A36 2.28792 -0.00001 0.00000 -0.00048 -0.00048 2.28744 A37 1.49280 0.00000 0.00000 -0.00020 -0.00020 1.49260 A38 1.52049 -0.00001 0.00000 -0.00044 -0.00044 1.52006 A39 0.85943 0.00000 0.00000 -0.00019 -0.00019 0.85924 A40 0.85168 0.00000 0.00000 -0.00011 -0.00011 0.85157 A41 0.76095 0.00000 0.00000 -0.00017 -0.00017 0.76078 A42 0.93500 0.00000 0.00000 -0.00019 -0.00019 0.93480 A43 1.03781 -0.00001 0.00000 -0.00025 -0.00025 1.03756 A44 1.90806 0.00001 0.00000 0.00040 0.00040 1.90846 A45 1.67945 0.00000 0.00000 0.00008 0.00008 1.67953 A46 1.03785 0.00000 0.00000 -0.00026 -0.00026 1.03760 A47 0.95685 -0.00001 0.00000 -0.00029 -0.00029 0.95655 A48 1.51355 0.00001 0.00000 0.00047 0.00047 1.51402 A49 1.86629 0.00000 0.00000 0.00010 0.00010 1.86638 A50 1.90864 0.00001 0.00000 0.00030 0.00030 1.90895 A51 1.67920 0.00000 0.00000 0.00012 0.00012 1.67932 A52 1.51422 0.00001 0.00000 0.00036 0.00036 1.51458 A53 1.86638 0.00000 0.00000 0.00009 0.00009 1.86646 A54 2.06237 0.00001 0.00000 0.00021 0.00021 2.06257 A55 2.06247 0.00000 0.00000 0.00018 0.00018 2.06265 A56 2.10327 0.00000 0.00000 -0.00005 -0.00005 2.10322 A57 0.85175 0.00000 0.00000 -0.00012 -0.00012 0.85163 A58 0.85946 0.00000 0.00000 -0.00020 -0.00020 0.85926 A59 1.46240 0.00000 0.00000 -0.00012 -0.00012 1.46227 A60 2.28784 0.00000 0.00000 -0.00044 -0.00044 2.28741 A61 0.76088 0.00000 0.00000 -0.00016 -0.00016 0.76072 A62 2.22241 0.00000 0.00000 -0.00029 -0.00029 2.22212 A63 1.51978 -0.00001 0.00000 -0.00030 -0.00030 1.51948 A64 1.43572 0.00001 0.00000 0.00013 0.00013 1.43585 A65 1.49318 0.00000 0.00000 -0.00023 -0.00023 1.49295 A66 2.14095 0.00001 0.00000 -0.00005 -0.00005 2.14090 A67 2.07700 0.00000 0.00000 0.00011 0.00011 2.07711 A68 2.07475 0.00000 0.00000 0.00009 0.00009 2.07483 A69 1.98651 0.00000 0.00000 0.00008 0.00008 1.98659 A70 0.85943 0.00000 0.00000 -0.00020 -0.00020 0.85923 A71 0.85164 0.00000 0.00000 -0.00010 -0.00010 0.85155 A72 1.46216 0.00000 0.00000 -0.00008 -0.00008 1.46208 A73 2.28772 0.00000 0.00000 -0.00042 -0.00042 2.28730 A74 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A75 2.14065 0.00001 0.00000 0.00000 0.00000 2.14065 A76 1.49260 0.00000 0.00000 -0.00015 -0.00015 1.49245 A77 2.22271 0.00000 0.00000 -0.00033 -0.00033 2.22239 A78 1.43492 0.00001 0.00000 0.00026 0.00026 1.43518 A79 1.52036 -0.00001 0.00000 -0.00040 -0.00040 1.51996 A80 2.07479 0.00000 0.00000 0.00008 0.00008 2.07487 A81 2.07686 0.00000 0.00000 0.00013 0.00013 2.07699 A82 1.98653 0.00000 0.00000 0.00008 0.00008 1.98661 D1 -0.31774 0.00002 0.00000 0.00118 0.00118 -0.31656 D2 -2.87288 0.00002 0.00000 0.00058 0.00058 -2.87230 D3 2.02244 0.00001 0.00000 0.00055 0.00055 2.02298 D4 1.61041 0.00001 0.00000 0.00052 0.00052 1.61093 D5 -3.10277 0.00000 0.00000 0.00007 0.00007 -3.10269 D6 0.62528 0.00000 0.00000 -0.00053 -0.00053 0.62475 D7 -0.76259 -0.00001 0.00000 -0.00056 -0.00056 -0.76315 D8 -1.17461 -0.00001 0.00000 -0.00059 -0.00059 -1.17520 D9 -2.34045 0.00001 0.00000 0.00068 0.00068 -2.33978 D10 1.38760 0.00001 0.00000 0.00007 0.00007 1.38767 D11 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D12 -0.41230 0.00000 0.00000 0.00001 0.00001 -0.41229 D13 -1.98494 0.00001 0.00000 0.00065 0.00065 -1.98429 D14 1.74311 0.00001 0.00000 0.00005 0.00005 1.74315 D15 0.35524 0.00000 0.00000 0.00002 0.00002 0.35526 D16 -0.05679 0.00000 0.00000 -0.00001 -0.00001 -0.05680 D17 2.87232 -0.00002 0.00000 -0.00050 -0.00050 2.87182 D18 0.31731 -0.00002 0.00000 -0.00112 -0.00112 0.31619 D19 -2.02251 -0.00001 0.00000 -0.00054 -0.00054 -2.02305 D20 -1.61187 -0.00001 0.00000 -0.00028 -0.00028 -1.61215 D21 -0.62586 0.00000 0.00000 0.00061 0.00061 -0.62524 D22 3.10231 0.00000 0.00000 0.00000 0.00000 3.10231 D23 0.76249 0.00001 0.00000 0.00058 0.00058 0.76307 D24 1.17314 0.00002 0.00000 0.00083 0.00083 1.17397 D25 -1.38865 -0.00001 0.00000 0.00009 0.00009 -1.38856 D26 2.33952 -0.00001 0.00000 -0.00053 -0.00053 2.33899 D27 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D28 0.41035 0.00001 0.00000 0.00030 0.00030 0.41065 D29 -1.74448 -0.00001 0.00000 0.00016 0.00016 -1.74431 D30 1.98369 -0.00001 0.00000 -0.00046 -0.00046 1.98323 D31 -0.35613 0.00000 0.00000 0.00013 0.00013 -0.35600 D32 0.05452 0.00000 0.00000 0.00038 0.00038 0.05490 D33 -1.43487 0.00000 0.00000 0.00010 0.00010 -1.43477 D34 -2.46325 0.00000 0.00000 0.00017 0.00017 -2.46308 D35 2.14370 0.00001 0.00000 0.00028 0.00028 2.14398 D36 -1.98371 0.00000 0.00000 0.00012 0.00012 -1.98359 D37 2.70519 0.00000 0.00000 -0.00028 -0.00028 2.70491 D38 1.67681 -0.00001 0.00000 -0.00021 -0.00021 1.67660 D39 0.00057 0.00000 0.00000 -0.00010 -0.00010 0.00048 D40 2.15634 0.00000 0.00000 -0.00025 -0.00025 2.15609 D41 3.09870 0.00000 0.00000 0.00005 0.00005 3.09874 D42 2.07032 0.00000 0.00000 0.00011 0.00011 2.07044 D43 0.39408 0.00001 0.00000 0.00023 0.00023 0.39431 D44 2.54985 0.00000 0.00000 0.00007 0.00007 2.54992 D45 -2.72572 0.00000 0.00000 0.00008 0.00008 -2.72564 D46 2.52909 0.00000 0.00000 0.00014 0.00014 2.52924 D47 0.85286 0.00001 0.00000 0.00026 0.00026 0.85311 D48 3.00863 0.00000 0.00000 0.00010 0.00010 3.00873 D49 2.46295 0.00000 0.00000 -0.00013 -0.00013 2.46282 D50 1.43446 0.00000 0.00000 -0.00005 -0.00005 1.43441 D51 -2.14258 -0.00001 0.00000 -0.00047 -0.00047 -2.14305 D52 1.98532 -0.00001 0.00000 -0.00039 -0.00039 1.98493 D53 -1.67713 0.00001 0.00000 0.00026 0.00026 -1.67687 D54 -2.70563 0.00000 0.00000 0.00035 0.00035 -2.70528 D55 0.00052 0.00000 0.00000 -0.00008 -0.00008 0.00045 D56 -2.15476 0.00000 0.00000 0.00000 0.00000 -2.15476 D57 -2.07174 0.00000 0.00000 0.00011 0.00011 -2.07163 D58 -3.10024 0.00000 0.00000 0.00020 0.00020 -3.10004 D59 -0.39409 -0.00001 0.00000 -0.00023 -0.00023 -0.39432 D60 -2.54938 0.00000 0.00000 -0.00015 -0.00015 -2.54952 D61 -2.53063 0.00000 0.00000 0.00010 0.00010 -2.53053 D62 2.72406 0.00000 0.00000 0.00019 0.00019 2.72424 D63 -0.85298 -0.00001 0.00000 -0.00024 -0.00024 -0.85321 D64 -3.00826 0.00000 0.00000 -0.00016 -0.00016 -3.00842 D65 0.39406 0.00000 0.00000 0.00024 0.00024 0.39429 D66 0.85284 0.00001 0.00000 0.00027 0.00027 0.85311 D67 2.14355 0.00001 0.00000 0.00030 0.00030 2.14385 D68 0.00052 0.00000 0.00000 -0.00008 -0.00008 0.00045 D69 2.54995 0.00000 0.00000 0.00006 0.00006 2.55001 D70 3.00874 0.00000 0.00000 0.00009 0.00009 3.00883 D71 -1.98374 0.00000 0.00000 0.00012 0.00012 -1.98362 D72 2.15642 -0.00001 0.00000 -0.00026 -0.00026 2.15616 D73 3.09876 0.00000 0.00000 0.00004 0.00004 3.09880 D74 -2.72564 0.00000 0.00000 0.00007 0.00007 -2.72557 D75 -1.43494 0.00000 0.00000 0.00010 0.00010 -1.43484 D76 2.70523 -0.00001 0.00000 -0.00028 -0.00028 2.70495 D77 2.07036 0.00000 0.00000 0.00012 0.00012 2.07047 D78 2.52914 0.00000 0.00000 0.00015 0.00015 2.52929 D79 -2.46334 0.00000 0.00000 0.00018 0.00018 -2.46316 D80 1.67682 -0.00001 0.00000 -0.00020 -0.00020 1.67662 D81 -2.02984 0.00000 0.00000 0.00003 0.00003 -2.02980 D82 -0.90251 0.00001 0.00000 -0.00005 -0.00005 -0.90256 D83 -0.39406 0.00000 0.00000 -0.00024 -0.00024 -0.39430 D84 -0.85296 -0.00001 0.00000 -0.00025 -0.00025 -0.85321 D85 -2.14242 -0.00001 0.00000 -0.00049 -0.00049 -2.14291 D86 0.00057 0.00000 0.00000 -0.00010 -0.00010 0.00048 D87 -2.54948 0.00000 0.00000 -0.00014 -0.00014 -2.54962 D88 -3.00838 0.00000 0.00000 -0.00015 -0.00015 -3.00853 D89 1.98535 -0.00001 0.00000 -0.00039 -0.00039 1.98495 D90 -2.15484 0.00000 0.00000 0.00000 0.00000 -2.15484 D91 -2.07178 0.00000 0.00000 0.00011 0.00011 -2.07167 D92 -2.53068 0.00000 0.00000 0.00010 0.00010 -2.53058 D93 2.46305 0.00000 0.00000 -0.00015 -0.00015 2.46290 D94 -1.67715 0.00001 0.00000 0.00025 0.00025 -1.67689 D95 -3.10030 0.00000 0.00000 0.00021 0.00021 -3.10010 D96 2.72398 0.00000 0.00000 0.00020 0.00020 2.72418 D97 1.43452 0.00000 0.00000 -0.00005 -0.00005 1.43447 D98 -2.70567 0.00001 0.00000 0.00035 0.00035 -2.70532 D99 2.02859 0.00000 0.00000 0.00017 0.00017 2.02876 D100 0.90361 -0.00001 0.00000 -0.00013 -0.00013 0.90348 D101 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D102 -0.41235 0.00000 0.00000 0.00002 0.00002 -0.41233 D103 -2.34020 0.00001 0.00000 0.00062 0.00062 -2.33959 D104 1.38765 0.00001 0.00000 0.00007 0.00007 1.38772 D105 0.35523 0.00000 0.00000 0.00002 0.00002 0.35526 D106 -0.05682 0.00000 0.00000 0.00000 0.00000 -0.05683 D107 -1.98467 0.00001 0.00000 0.00059 0.00059 -1.98408 D108 1.74318 0.00001 0.00000 0.00005 0.00005 1.74323 D109 2.02216 0.00001 0.00000 0.00057 0.00057 2.02273 D110 1.61011 0.00001 0.00000 0.00054 0.00054 1.61065 D111 -0.31775 0.00002 0.00000 0.00114 0.00114 -0.31661 D112 -2.87307 0.00002 0.00000 0.00059 0.00059 -2.87248 D113 -0.76271 -0.00001 0.00000 -0.00052 -0.00052 -0.76323 D114 -1.17476 -0.00001 0.00000 -0.00055 -0.00055 -1.17531 D115 -3.10262 0.00000 0.00000 0.00005 0.00005 -3.10257 D116 0.62524 0.00000 0.00000 -0.00050 -0.00050 0.62474 D117 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D118 0.41040 0.00001 0.00000 0.00029 0.00029 0.41069 D119 -1.38870 -0.00001 0.00000 0.00009 0.00009 -1.38862 D120 2.33927 -0.00001 0.00000 -0.00047 -0.00047 2.33880 D121 -0.35612 0.00000 0.00000 0.00012 0.00012 -0.35600 D122 0.05455 0.00001 0.00000 0.00037 0.00037 0.05492 D123 -1.74455 -0.00001 0.00000 0.00016 0.00016 -1.74439 D124 1.98342 -0.00001 0.00000 -0.00040 -0.00040 1.98303 D125 -2.02224 -0.00001 0.00000 -0.00056 -0.00056 -2.02280 D126 -1.61156 -0.00001 0.00000 -0.00031 -0.00031 -1.61187 D127 2.87252 -0.00002 0.00000 -0.00051 -0.00051 2.87200 D128 0.31731 -0.00002 0.00000 -0.00107 -0.00107 0.31623 D129 0.76261 0.00001 0.00000 0.00054 0.00054 0.76315 D130 1.17329 0.00002 0.00000 0.00079 0.00079 1.17407 D131 -0.62582 0.00000 0.00000 0.00058 0.00058 -0.62524 D132 3.10216 0.00000 0.00000 0.00002 0.00002 3.10218 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-3.057350D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7763 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6769 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7772 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3917 -DE/DX = 0.0 ! ! R14 R(4,11) 2.457 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7762 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3916 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6768 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3914 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4568 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3913 -DE/DX = 0.0 ! ! R25 R(8,14) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1681 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1738 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3372 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7349 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3704 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7733 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5048 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2067 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9297 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2212 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9244 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5701 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4591 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4618 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8202 -DE/DX = 0.0 ! ! A16 A(1,3,4) 119.0023 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8749 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7925 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3416 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8136 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0952 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.0847 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5649 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2526 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.6602 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8038 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2433 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.597 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.8776 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9945 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7788 -DE/DX = 0.0 ! ! A32 A(1,6,16) 127.3592 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6428 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.2067 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0881 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.5311 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1179 -DE/DX = 0.0 ! ! A39 A(9,6,15) 49.2417 -DE/DX = 0.0 ! ! A40 A(9,6,16) 48.7979 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5994 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5714 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4619 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3239 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2254 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4645 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8232 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.72 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9304 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3572 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.2108 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.7583 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9356 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.165 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1707 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5083 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.8015 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2433 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7891 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.0837 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5951 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.3345 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.0768 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2609 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5532 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.6675 -DE/DX = 0.0 ! ! A67 A(9,11,12) 119.0031 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8743 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8186 -DE/DX = 0.0 ! ! A70 A(1,14,7) 49.2417 -DE/DX = 0.0 ! ! A71 A(1,14,8) 48.7956 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7754 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.0767 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5975 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.65 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.5194 -DE/DX = 0.0 ! ! A77 A(8,14,9) 127.352 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2151 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.1102 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8769 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9952 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.82 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.2054 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.6039 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.8771 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.2698 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7755 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.826 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) -43.6931 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) -67.3003 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) -134.0981 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) 79.5035 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) -0.0156 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) -23.6228 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) -113.7289 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) 99.8727 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) 20.3536 -DE/DX = 0.0 ! ! D16 D(15,1,3,12) -3.2536 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 164.572 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 18.1803 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -115.8815 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) -92.3533 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.859 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7493 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 43.6875 -DE/DX = 0.0 ! ! D24 D(3,1,6,16) 67.2157 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -79.5636 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 134.0447 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) -0.0171 -DE/DX = 0.0 ! ! D28 D(11,1,6,16) 23.5111 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) -99.9512 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) 113.6571 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) -20.4046 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) 3.1236 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) -82.2121 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) -141.1336 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.8251 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6584 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 154.9957 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0742 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) 0.0329 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) 123.5494 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) 177.5422 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) 118.6207 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) 22.5793 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) 146.0958 -DE/DX = 0.0 ! ! D45 D(15,1,11,4) -156.1721 -DE/DX = 0.0 ! ! D46 D(15,1,11,5) 144.9064 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) 48.8651 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) 172.3816 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) 141.1168 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) 82.1883 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) -122.7606 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) 113.7505 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) -96.0926 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) -155.0211 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) 0.03 -DE/DX = 0.0 ! ! D56 D(3,1,14,16) -123.4589 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) -118.7022 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) -177.6308 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) -22.5796 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) -146.0685 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) -144.9946 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) 156.0769 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) -48.872 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) -172.3609 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) 22.5777 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) 48.8643 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) 122.8161 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) 0.03 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) 146.1015 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) 172.3881 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) -113.6601 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) 123.5538 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) 177.5457 -DE/DX = 0.0 ! ! D74 D(12,3,9,7) -156.1677 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) -82.2158 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) 154.9981 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) 118.6227 -DE/DX = 0.0 ! ! D78 D(13,3,9,7) 144.9092 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) -141.1389 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) 96.075 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) -116.301 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) -51.7102 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) -22.578 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) -48.8711 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) -122.7516 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) 0.0329 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) -146.0743 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) -172.3674 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) 113.7521 -DE/DX = 0.0 ! ! D90 D(8,6,9,11) -123.4634 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) -118.7043 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) -144.9974 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) 141.1221 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) -96.0934 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) -177.6343 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) 156.0725 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) 82.1921 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) -155.0234 -DE/DX = 0.0 ! ! D99 D(14,6,15,1) 116.2297 -DE/DX = 0.0 ! ! D100 D(6,7,9,14) 51.7732 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) -0.0171 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) -23.626 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) -134.0838 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) 79.5067 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) 20.3533 -DE/DX = 0.0 ! ! D106 D(7,9,11,4) -3.2556 -DE/DX = 0.0 ! ! D107 D(7,9,11,12) -113.7134 -DE/DX = 0.0 ! ! D108 D(7,9,11,13) 99.8771 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.8612 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) 92.2524 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) -18.2055 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) -164.615 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) -43.7001 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) -67.309 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) -177.7668 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) 35.8237 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) -0.0156 -DE/DX = 0.0 ! ! D118 D(3,9,14,8) 23.5143 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -79.5668 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 134.0305 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) -20.4043 -DE/DX = 0.0 ! ! D122 D(5,9,14,8) 3.1256 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) -99.9555 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) 113.6418 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) -115.8657 -DE/DX = 0.0 ! ! D126 D(10,9,14,8) -92.3359 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) 164.5831 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) 18.1803 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) 43.6945 -DE/DX = 0.0 ! ! D130 D(11,9,14,8) 67.2243 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -35.8567 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 177.7405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406158 -0.000293 0.308228 2 1 0 1.774914 -0.000723 1.318936 3 6 0 0.981844 -1.206280 -0.235604 4 1 0 1.295897 -2.126001 0.226167 5 1 0 0.850184 -1.277880 -1.299328 6 6 0 0.982290 1.206200 -0.234877 7 1 0 0.851160 1.278701 -1.298601 8 1 0 1.296415 2.125438 0.227809 9 6 0 -1.406251 0.000045 -0.308117 10 1 0 -1.774735 -0.000286 -1.318928 11 6 0 -0.982319 -1.206062 0.235723 12 1 0 -1.296422 -2.125689 -0.226195 13 1 0 -0.850783 -1.277711 1.299451 14 6 0 -0.982194 1.206444 0.235024 15 1 0 -0.851154 1.278907 1.298754 16 1 0 -1.295935 2.125748 -0.227787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.389317 2.121066 0.000000 4 H 2.130148 2.437295 1.075988 0.000000 5 H 2.127340 3.056397 1.074231 1.801418 0.000000 6 C 1.389335 2.121144 2.412480 3.378531 2.705764 7 H 2.127381 3.056428 2.705951 3.756955 2.556582 8 H 2.130081 2.437229 3.378469 4.251440 3.756840 9 C 2.879154 3.573110 2.676467 3.479532 2.776165 10 H 3.572914 4.422480 3.197927 4.041629 2.919388 11 C 2.676557 3.198206 2.019921 2.456959 2.391570 12 H 3.479491 4.041784 2.456807 2.631493 2.545254 13 H 2.776347 2.919822 2.391656 2.545539 3.105953 14 C 2.676901 3.199025 3.146454 4.036703 3.447277 15 H 2.777219 2.921317 3.448229 4.165774 4.022654 16 H 3.479751 4.042814 4.036180 5.000104 4.163978 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075989 1.801429 0.000000 9 C 2.676808 2.777036 3.479787 0.000000 10 H 3.198743 2.920881 4.042655 1.075880 0.000000 11 C 3.146452 3.448165 4.036284 1.389308 2.121027 12 H 4.036594 4.165578 5.000101 2.130146 2.437250 13 H 3.447337 4.022652 4.164169 2.127318 3.056372 14 C 2.019902 2.391321 2.456962 1.389326 2.121105 15 H 2.391406 3.105499 2.544718 2.127359 3.056403 16 H 2.456813 2.544435 2.632080 2.130078 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074222 1.801460 0.000000 14 C 2.412507 3.378547 2.705791 0.000000 15 H 2.705977 3.756995 2.556619 1.074218 0.000000 16 H 3.378484 4.251437 3.756881 1.075986 1.801471 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 -1.412629 -0.000125 -0.277364 2 1 0 -1.803388 -0.000501 -1.279771 3 6 0 -0.976688 -1.206171 0.257060 4 1 0 -1.300880 -2.125848 -0.197740 5 1 0 -0.821820 -1.277795 1.317653 6 6 0 -0.976834 1.206309 0.256351 7 1 0 -0.822477 1.278786 1.316956 8 1 0 -1.300876 2.125591 -0.199356 9 6 0 1.412579 -0.000159 0.277365 10 1 0 1.803067 -0.000545 1.279880 11 6 0 0.976704 -1.206207 -0.257084 12 1 0 1.300708 -2.125878 0.197856 13 1 0 0.821940 -1.277833 -1.317683 14 6 0 0.976910 1.206299 -0.256375 15 1 0 0.822661 1.278786 -1.316986 16 1 0 1.300812 2.125559 0.199472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904807 4.0348050 2.4718708 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12105 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48841 1.61255 1.62731 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95875 2.00078 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303534 0.407689 0.438449 -0.044470 -0.049703 0.438461 2 H 0.407689 0.468933 -0.042447 -0.002381 0.002277 -0.042432 3 C 0.438449 -0.042447 5.373491 0.387646 0.397046 -0.112807 4 H -0.044470 -0.002381 0.387646 0.471720 -0.024078 0.003386 5 H -0.049703 0.002277 0.397046 -0.024078 0.474434 0.000551 6 C 0.438461 -0.042432 -0.112807 0.003386 0.000551 5.373437 7 H -0.049694 0.002276 0.000549 -0.000042 0.001855 0.397048 8 H -0.044486 -0.002383 0.003387 -0.000062 -0.000042 0.387649 9 C -0.052680 0.000011 -0.055879 0.001084 -0.006393 -0.055835 10 H 0.000011 0.000004 0.000216 -0.000017 0.000403 0.000221 11 C -0.055864 0.000216 0.093276 -0.010559 -0.021051 -0.018451 12 H 0.001084 -0.000017 -0.010567 -0.000292 -0.000566 0.000187 13 H -0.006388 0.000402 -0.021041 -0.000566 0.000964 0.000462 14 C -0.055820 0.000221 -0.018451 0.000187 0.000462 0.093266 15 H -0.006378 0.000400 0.000461 -0.000011 -0.000005 -0.021051 16 H 0.001084 -0.000017 0.000187 0.000000 -0.000011 -0.010565 7 8 9 10 11 12 1 C -0.049694 -0.044486 -0.052680 0.000011 -0.055864 0.001084 2 H 0.002276 -0.002383 0.000011 0.000004 0.000216 -0.000017 3 C 0.000549 0.003387 -0.055879 0.000216 0.093276 -0.010567 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006393 0.000403 -0.021051 -0.000566 6 C 0.397048 0.387649 -0.055835 0.000221 -0.018451 0.000187 7 H 0.474421 -0.024080 -0.006384 0.000401 0.000461 -0.000011 8 H -0.024080 0.471764 0.001084 -0.000017 0.000187 0.000000 9 C -0.006384 0.001084 5.303563 0.407689 0.438448 -0.044471 10 H 0.000401 -0.000017 0.407689 0.468956 -0.042454 -0.002381 11 C 0.000461 0.000187 0.438448 -0.042454 5.373484 0.387647 12 H -0.000011 0.000000 -0.044471 -0.002381 0.387647 0.471707 13 H -0.000005 -0.000011 -0.049705 0.002278 0.397043 -0.024071 14 C -0.021061 -0.010557 0.438460 -0.042439 -0.112798 0.003385 15 H 0.000964 -0.000568 -0.049696 0.002277 0.000550 -0.000042 16 H -0.000569 -0.000291 -0.044488 -0.002383 0.003387 -0.000062 13 14 15 16 1 C -0.006388 -0.055820 -0.006378 0.001084 2 H 0.000402 0.000221 0.000400 -0.000017 3 C -0.021041 -0.018451 0.000461 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000462 0.093266 -0.021051 -0.010565 7 H -0.000005 -0.021061 0.000964 -0.000569 8 H -0.000011 -0.010557 -0.000568 -0.000291 9 C -0.049705 0.438460 -0.049696 -0.044488 10 H 0.002278 -0.042439 0.002277 -0.002383 11 C 0.397043 -0.112798 0.000550 0.003387 12 H -0.024071 0.003385 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001855 -0.000042 14 C 0.000552 5.373431 0.397045 0.387650 15 H 0.001855 0.397045 0.474399 -0.024073 16 H -0.000042 0.387650 -0.024073 0.471751 Mulliken atomic charges: 1 1 C -0.224829 2 H 0.207246 3 C -0.433516 4 H 0.218455 5 H 0.223857 6 C -0.433528 7 H 0.223870 8 H 0.218427 9 C -0.224808 10 H 0.207235 11 C -0.433521 12 H 0.218469 13 H 0.223860 14 C -0.433533 15 H 0.223873 16 H 0.218441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017583 3 C 0.008796 6 C 0.008769 9 C -0.017573 11 C 0.008808 14 C 0.008782 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3857 YY= -35.6398 ZZ= -36.8778 XY= 0.0001 XZ= 2.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3280 ZZ= 2.0899 XY= 0.0001 XZ= 2.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= -0.0051 ZZZ= -0.0001 XYY= -0.0004 XXY= -0.0032 XXZ= -0.0018 XZZ= 0.0007 YZZ= 0.0024 YYZ= 0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6171 YYYY= -308.2475 ZZZZ= -86.4872 XXXY= 0.0008 XXXZ= 13.2128 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4663 XXZZ= -73.4690 YYZZ= -68.8283 XXYZ= -0.0001 YYXZ= 4.0316 ZZXY= 0.0000 N-N= 2.317687694539D+02 E-N=-1.001877801562D+03 KE= 2.312270971048D+02 1|1|UNPC-CHWS-LAP49|FTS|RHF|3-21G|C6H10|LA409|09-Feb-2012|0||# opt=(ts ,modredundant,noeigen) freq rhf/3-21g geom=connectivity||Chair_TS_optf reqredun||0,1|C,1.4061576526,-0.0002925914,0.3082281863|H,1.7749138341 ,-0.0007234995,1.3189360523|C,0.9818437401,-1.2062798753,-0.2356036899 |H,1.2958971717,-2.1260013835,0.2261672572|H,0.8501842038,-1.277880108 3,-1.2993284577|C,0.9822899012,1.2061995896,-0.2348768992|H,0.85116014 39,1.2787011288,-1.2986014243|H,1.2964146468,2.125438405,0.2278091451| C,-1.4062514462,0.0000450782,-0.3081173305|H,-1.7747345021,-0.00028645 66,-1.3189281392|C,-0.9823185627,-1.2060623369,0.2357225926|H,-1.29642 24789,-2.1256894667,-0.2261952968|H,-0.8507829443,-1.2777113867,1.2994 510707|C,-0.9821941163,1.2064443273,0.2350240436|H,-0.8511536531,1.278 9070332,1.2987538721|H,-1.2959350506,2.1257477029,-0.2277874624||Versi on=IA32W-G09RevB.01|State=1-A|HF=-231.6193219|RMSD=2.564e-009|RMSF=5.6 11e-005|Dipole=0.0000497,-0.000247,-0.0000132|Quadrupole=-4.0912674,2. 4742677,1.6169997,0.0007634,1.3832594,-0.0001583|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 12:53:36 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; --------------------- Chair_TS_optfreqredun --------------------- Redundant internal coordinates taken from checkpoint file: D:\Module 3\Transition\Chair_TS_optfreqredun.chk Charge = 0 Multiplicity = 1 C,0,1.4061576526,-0.0002925914,0.3082281863 H,0,1.7749138341,-0.0007234995,1.3189360523 C,0,0.9818437401,-1.2062798753,-0.2356036899 H,0,1.2958971717,-2.1260013835,0.2261672572 H,0,0.8501842038,-1.2778801083,-1.2993284577 C,0,0.9822899012,1.2061995896,-0.2348768992 H,0,0.8511601439,1.2787011288,-1.2986014243 H,0,1.2964146468,2.125438405,0.2278091451 C,0,-1.4062514462,0.0000450782,-0.3081173305 H,0,-1.7747345021,-0.0002864566,-1.3189281392 C,0,-0.9823185627,-1.2060623369,0.2357225926 H,0,-1.2964224789,-2.1256894667,-0.2261952968 H,0,-0.8507829443,-1.2777113867,1.2994510707 C,0,-0.9821941163,1.2064443273,0.2350240436 H,0,-0.8511536531,1.2789070332,1.2987538721 H,0,-1.2959350506,2.1257477029,-0.2277874624 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6766 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7763 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6769 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7772 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6765 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4568 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3917 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.457 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7762 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3916 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3914 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4568 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.777 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3913 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1681 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1738 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3372 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.7349 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3704 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7733 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5048 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 96.2067 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9297 calculate D2E/DX2 analytically ! ! A10 A(6,1,11) 96.2212 calculate D2E/DX2 analytically ! ! A11 A(6,1,13) 106.9244 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.5701 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.4591 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4618 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8202 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 119.0023 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8749 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7925 calculate D2E/DX2 analytically ! ! A19 A(1,3,12) 127.3416 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8136 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.0952 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 87.0847 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 85.5649 calculate D2E/DX2 analytically ! ! A24 A(5,3,12) 82.2526 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 122.6602 calculate D2E/DX2 analytically ! ! A26 A(9,3,12) 48.8038 calculate D2E/DX2 analytically ! ! A27 A(9,3,13) 49.2433 calculate D2E/DX2 analytically ! ! A28 A(12,3,13) 43.597 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.8776 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.9945 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.7788 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 127.3592 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8149 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6428 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.2067 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 131.0881 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.5311 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1179 calculate D2E/DX2 analytically ! ! A39 A(9,6,15) 49.2417 calculate D2E/DX2 analytically ! ! A40 A(9,6,16) 48.7979 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.5994 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.5714 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4619 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3239 calculate D2E/DX2 analytically ! ! A45 A(3,9,14) 96.2254 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.4645 calculate D2E/DX2 analytically ! ! A47 A(5,9,7) 54.8232 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.72 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 106.9304 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3572 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 96.2108 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.7583 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9356 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.165 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1707 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.5083 calculate D2E/DX2 analytically ! ! A57 A(1,11,4) 48.8015 calculate D2E/DX2 analytically ! ! A58 A(1,11,5) 49.2433 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7891 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.0837 calculate D2E/DX2 analytically ! ! A61 A(4,11,5) 43.5951 calculate D2E/DX2 analytically ! ! A62 A(4,11,9) 127.3345 calculate D2E/DX2 analytically ! ! A63 A(4,11,12) 87.0768 calculate D2E/DX2 analytically ! ! A64 A(4,11,13) 82.2609 calculate D2E/DX2 analytically ! ! A65 A(5,11,12) 85.5532 calculate D2E/DX2 analytically ! ! A66 A(5,11,13) 122.6675 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 119.0031 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8743 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.8186 calculate D2E/DX2 analytically ! ! A70 A(1,14,7) 49.2417 calculate D2E/DX2 analytically ! ! A71 A(1,14,8) 48.7956 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.7754 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.0767 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.5975 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.65 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.5194 calculate D2E/DX2 analytically ! ! A77 A(8,14,9) 127.352 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2151 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.1102 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.8769 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.9952 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.82 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.2054 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.6039 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) 115.8771 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.2698 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7755 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.826 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) -43.6931 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -67.3003 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) -134.0981 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) 79.5035 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,9) -0.0156 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,12) -23.6228 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) -113.7289 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) 99.8727 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) 20.3536 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,12) -3.2536 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 164.572 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 18.1803 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) -115.8815 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,16) -92.3533 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) -35.859 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) 177.7493 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) 43.6875 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,16) 67.2157 calculate D2E/DX2 analytically ! ! D25 D(11,1,6,7) -79.5636 calculate D2E/DX2 analytically ! ! D26 D(11,1,6,8) 134.0447 calculate D2E/DX2 analytically ! ! D27 D(11,1,6,9) -0.0171 calculate D2E/DX2 analytically ! ! D28 D(11,1,6,16) 23.5111 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) -99.9512 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) 113.6571 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) -20.4046 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) 3.1236 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) -82.2121 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) -141.1336 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) 122.8251 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -113.6584 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 154.9957 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 96.0742 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,9) 0.0329 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,12) 123.5494 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,4) 177.5422 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,5) 118.6207 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) 22.5793 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) 146.0958 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,4) -156.1721 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,5) 144.9064 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) 48.8651 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,12) 172.3816 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,7) 141.1168 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,8) 82.1883 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) -122.7606 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) 113.7505 calculate D2E/DX2 analytically ! ! D53 D(3,1,14,7) -96.0926 calculate D2E/DX2 analytically ! ! D54 D(3,1,14,8) -155.0211 calculate D2E/DX2 analytically ! ! D55 D(3,1,14,9) 0.03 calculate D2E/DX2 analytically ! ! D56 D(3,1,14,16) -123.4589 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,7) -118.7022 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,8) -177.6308 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) -22.5796 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,16) -146.0685 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,7) -144.9946 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,8) 156.0769 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) -48.872 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,16) -172.3609 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) 22.5777 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) 48.8643 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) 122.8161 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) 0.03 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) 146.1015 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,7) 172.3881 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) -113.6601 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) 123.5538 calculate D2E/DX2 analytically ! ! D73 D(12,3,9,6) 177.5457 calculate D2E/DX2 analytically ! ! D74 D(12,3,9,7) -156.1677 calculate D2E/DX2 analytically ! ! D75 D(12,3,9,10) -82.2158 calculate D2E/DX2 analytically ! ! D76 D(12,3,9,14) 154.9981 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,6) 118.6227 calculate D2E/DX2 analytically ! ! D78 D(13,3,9,7) 144.9092 calculate D2E/DX2 analytically ! ! D79 D(13,3,9,10) -141.1389 calculate D2E/DX2 analytically ! ! D80 D(13,3,9,14) 96.075 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) -116.301 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,11) -51.7102 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) -22.578 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) -48.8711 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) -122.7516 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,11) 0.0329 calculate D2E/DX2 analytically ! ! D87 D(8,6,9,3) -146.0743 calculate D2E/DX2 analytically ! ! D88 D(8,6,9,5) -172.3674 calculate D2E/DX2 analytically ! ! D89 D(8,6,9,10) 113.7521 calculate D2E/DX2 analytically ! ! D90 D(8,6,9,11) -123.4634 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) -118.7043 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,5) -144.9974 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,10) 141.1221 calculate D2E/DX2 analytically ! ! D94 D(15,6,9,11) -96.0934 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,3) -177.6343 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,5) 156.0725 calculate D2E/DX2 analytically ! ! D97 D(16,6,9,10) 82.1921 calculate D2E/DX2 analytically ! ! D98 D(16,6,9,11) -155.0234 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,1) 116.2297 calculate D2E/DX2 analytically ! ! D100 D(6,7,9,14) 51.7732 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,1) -0.0171 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,4) -23.626 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,12) -134.0838 calculate D2E/DX2 analytically ! ! D104 D(6,9,11,13) 79.5067 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) 20.3533 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,4) -3.2556 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,12) -113.7134 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,13) 99.8771 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) 115.8612 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) 92.2524 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) -18.2055 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) -164.615 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) -43.7001 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,4) -67.309 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) -177.7668 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) 35.8237 calculate D2E/DX2 analytically ! ! D117 D(3,9,14,1) -0.0156 calculate D2E/DX2 analytically ! ! D118 D(3,9,14,8) 23.5143 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,15) -79.5668 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,16) 134.0305 calculate D2E/DX2 analytically ! ! D121 D(5,9,14,1) -20.4043 calculate D2E/DX2 analytically ! ! D122 D(5,9,14,8) 3.1256 calculate D2E/DX2 analytically ! ! D123 D(5,9,14,15) -99.9555 calculate D2E/DX2 analytically ! ! D124 D(5,9,14,16) 113.6418 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) -115.8657 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,8) -92.3359 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) 164.5831 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) 18.1803 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) 43.6945 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,8) 67.2243 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) -35.8567 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) 177.7405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406158 -0.000293 0.308228 2 1 0 1.774914 -0.000723 1.318936 3 6 0 0.981844 -1.206280 -0.235604 4 1 0 1.295897 -2.126001 0.226167 5 1 0 0.850184 -1.277880 -1.299328 6 6 0 0.982290 1.206200 -0.234877 7 1 0 0.851160 1.278701 -1.298601 8 1 0 1.296415 2.125438 0.227809 9 6 0 -1.406251 0.000045 -0.308117 10 1 0 -1.774735 -0.000286 -1.318928 11 6 0 -0.982319 -1.206062 0.235723 12 1 0 -1.296422 -2.125689 -0.226195 13 1 0 -0.850783 -1.277711 1.299451 14 6 0 -0.982194 1.206444 0.235024 15 1 0 -0.851154 1.278907 1.298754 16 1 0 -1.295935 2.125748 -0.227787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075877 0.000000 3 C 1.389317 2.121066 0.000000 4 H 2.130148 2.437295 1.075988 0.000000 5 H 2.127340 3.056397 1.074231 1.801418 0.000000 6 C 1.389335 2.121144 2.412480 3.378531 2.705764 7 H 2.127381 3.056428 2.705951 3.756955 2.556582 8 H 2.130081 2.437229 3.378469 4.251440 3.756840 9 C 2.879154 3.573110 2.676467 3.479532 2.776165 10 H 3.572914 4.422480 3.197927 4.041629 2.919388 11 C 2.676557 3.198206 2.019921 2.456959 2.391570 12 H 3.479491 4.041784 2.456807 2.631493 2.545254 13 H 2.776347 2.919822 2.391656 2.545539 3.105953 14 C 2.676901 3.199025 3.146454 4.036703 3.447277 15 H 2.777219 2.921317 3.448229 4.165774 4.022654 16 H 3.479751 4.042814 4.036180 5.000104 4.163978 6 7 8 9 10 6 C 0.000000 7 H 1.074226 0.000000 8 H 1.075989 1.801429 0.000000 9 C 2.676808 2.777036 3.479787 0.000000 10 H 3.198743 2.920881 4.042655 1.075880 0.000000 11 C 3.146452 3.448165 4.036284 1.389308 2.121027 12 H 4.036594 4.165578 5.000101 2.130146 2.437250 13 H 3.447337 4.022652 4.164169 2.127318 3.056372 14 C 2.019902 2.391321 2.456962 1.389326 2.121105 15 H 2.391406 3.105499 2.544718 2.127359 3.056403 16 H 2.456813 2.544435 2.632080 2.130078 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074222 1.801460 0.000000 14 C 2.412507 3.378547 2.705791 0.000000 15 H 2.705977 3.756995 2.556619 1.074218 0.000000 16 H 3.378484 4.251437 3.756881 1.075986 1.801471 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 -1.412629 -0.000125 -0.277364 2 1 0 -1.803388 -0.000501 -1.279771 3 6 0 -0.976688 -1.206171 0.257060 4 1 0 -1.300880 -2.125848 -0.197740 5 1 0 -0.821820 -1.277795 1.317653 6 6 0 -0.976834 1.206309 0.256351 7 1 0 -0.822477 1.278786 1.316956 8 1 0 -1.300876 2.125591 -0.199356 9 6 0 1.412579 -0.000159 0.277365 10 1 0 1.803067 -0.000545 1.279880 11 6 0 0.976704 -1.206207 -0.257084 12 1 0 1.300708 -2.125878 0.197856 13 1 0 0.821940 -1.277833 -1.317683 14 6 0 0.976910 1.206299 -0.256375 15 1 0 0.822661 1.278786 -1.316986 16 1 0 1.300812 2.125559 0.199472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904807 4.0348050 2.4718708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.7687694539 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Module 3\Transition\Chair_TS_optfreqredun.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321934 A.U. after 1 cycles Convg = 0.9402D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.24D-12 7.02D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.84D-13 2.02D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.80D-14 6.66D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33723 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20690 0.28005 0.28796 0.30966 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34113 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93600 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09160 1.12105 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29563 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40640 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45962 1.48841 1.61255 1.62731 1.67692 Alpha virt. eigenvalues -- 1.77694 1.95875 2.00078 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303534 0.407689 0.438449 -0.044470 -0.049703 0.438461 2 H 0.407689 0.468933 -0.042447 -0.002381 0.002277 -0.042432 3 C 0.438449 -0.042447 5.373491 0.387646 0.397046 -0.112807 4 H -0.044470 -0.002381 0.387646 0.471720 -0.024078 0.003386 5 H -0.049703 0.002277 0.397046 -0.024078 0.474434 0.000551 6 C 0.438461 -0.042432 -0.112807 0.003386 0.000551 5.373437 7 H -0.049694 0.002276 0.000549 -0.000042 0.001855 0.397048 8 H -0.044486 -0.002383 0.003387 -0.000062 -0.000042 0.387649 9 C -0.052680 0.000011 -0.055879 0.001084 -0.006393 -0.055835 10 H 0.000011 0.000004 0.000216 -0.000017 0.000403 0.000221 11 C -0.055864 0.000216 0.093276 -0.010559 -0.021051 -0.018451 12 H 0.001084 -0.000017 -0.010567 -0.000292 -0.000566 0.000187 13 H -0.006388 0.000402 -0.021041 -0.000566 0.000964 0.000462 14 C -0.055820 0.000221 -0.018451 0.000187 0.000462 0.093266 15 H -0.006378 0.000400 0.000461 -0.000011 -0.000005 -0.021051 16 H 0.001084 -0.000017 0.000187 0.000000 -0.000011 -0.010565 7 8 9 10 11 12 1 C -0.049694 -0.044486 -0.052680 0.000011 -0.055864 0.001084 2 H 0.002276 -0.002383 0.000011 0.000004 0.000216 -0.000017 3 C 0.000549 0.003387 -0.055879 0.000216 0.093276 -0.010567 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006393 0.000403 -0.021051 -0.000566 6 C 0.397048 0.387649 -0.055835 0.000221 -0.018451 0.000187 7 H 0.474421 -0.024080 -0.006384 0.000401 0.000461 -0.000011 8 H -0.024080 0.471764 0.001084 -0.000017 0.000187 0.000000 9 C -0.006384 0.001084 5.303563 0.407689 0.438448 -0.044471 10 H 0.000401 -0.000017 0.407689 0.468956 -0.042454 -0.002381 11 C 0.000461 0.000187 0.438448 -0.042454 5.373484 0.387647 12 H -0.000011 0.000000 -0.044471 -0.002381 0.387647 0.471707 13 H -0.000005 -0.000011 -0.049705 0.002278 0.397043 -0.024071 14 C -0.021061 -0.010557 0.438460 -0.042439 -0.112798 0.003385 15 H 0.000964 -0.000568 -0.049696 0.002277 0.000550 -0.000042 16 H -0.000569 -0.000291 -0.044488 -0.002383 0.003387 -0.000062 13 14 15 16 1 C -0.006388 -0.055820 -0.006378 0.001084 2 H 0.000402 0.000221 0.000400 -0.000017 3 C -0.021041 -0.018451 0.000461 0.000187 4 H -0.000566 0.000187 -0.000011 0.000000 5 H 0.000964 0.000462 -0.000005 -0.000011 6 C 0.000462 0.093266 -0.021051 -0.010565 7 H -0.000005 -0.021061 0.000964 -0.000569 8 H -0.000011 -0.010557 -0.000568 -0.000291 9 C -0.049705 0.438460 -0.049696 -0.044488 10 H 0.002278 -0.042439 0.002277 -0.002383 11 C 0.397043 -0.112798 0.000550 0.003387 12 H -0.024071 0.003385 -0.000042 -0.000062 13 H 0.474412 0.000552 0.001855 -0.000042 14 C 0.000552 5.373431 0.397045 0.387650 15 H 0.001855 0.397045 0.474399 -0.024073 16 H -0.000042 0.387650 -0.024073 0.471751 Mulliken atomic charges: 1 1 C -0.224829 2 H 0.207246 3 C -0.433516 4 H 0.218455 5 H 0.223857 6 C -0.433528 7 H 0.223870 8 H 0.218427 9 C -0.224808 10 H 0.207235 11 C -0.433521 12 H 0.218469 13 H 0.223860 14 C -0.433533 15 H 0.223873 16 H 0.218441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017583 3 C 0.008796 6 C 0.008769 9 C -0.017573 11 C 0.008808 14 C 0.008782 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212630 2 H 0.027455 3 C 0.084240 4 H 0.018095 5 H -0.009734 6 C 0.084229 7 H -0.009715 8 H 0.018050 9 C -0.212645 10 H 0.027448 11 C 0.084229 12 H 0.018109 13 H -0.009716 14 C 0.084220 15 H -0.009697 16 H 0.018063 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185175 2 H 0.000000 3 C 0.092601 4 H 0.000000 5 H 0.000000 6 C 0.092564 7 H 0.000000 8 H 0.000000 9 C -0.185197 10 H 0.000000 11 C 0.092621 12 H 0.000000 13 H 0.000000 14 C 0.092586 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3857 YY= -35.6398 ZZ= -36.8778 XY= 0.0001 XZ= 2.0265 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3280 ZZ= 2.0899 XY= 0.0001 XZ= 2.0265 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= -0.0051 ZZZ= -0.0001 XYY= -0.0004 XXY= -0.0032 XXZ= -0.0018 XZZ= 0.0007 YZZ= 0.0024 YYZ= 0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6171 YYYY= -308.2475 ZZZZ= -86.4872 XXXY= 0.0008 XXXZ= 13.2128 YYYX= 0.0003 YYYZ= -0.0001 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4663 XXZZ= -73.4690 YYZZ= -68.8283 XXYZ= -0.0001 YYXZ= 4.0316 ZZXY= 0.0000 N-N= 2.317687694539D+02 E-N=-1.001877801968D+03 KE= 2.312270972446D+02 Exact polarizability: 64.169 0.000 70.929 5.817 0.000 49.760 Approx polarizability: 63.903 0.000 69.177 7.409 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0169 -4.7070 -4.5859 -0.0009 -0.0004 0.0003 Low frequencies --- 3.8460 209.5006 396.2082 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0169 209.5006 396.2082 Red. masses -- 9.8846 2.2185 6.7578 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9258 1.5692 0.0000 Raman Activ -- 0.0000 0.0000 16.8050 Depolar (P) -- 0.7291 0.3304 0.3858 Depolar (U) -- 0.8433 0.4967 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2789 421.9566 496.9622 Red. masses -- 4.3765 1.9985 1.8037 Frc consts -- 0.4533 0.2097 0.2625 IR Inten -- 0.0001 6.3635 0.0000 Raman Activ -- 17.1872 0.0003 3.8575 Depolar (P) -- 0.7500 0.7436 0.5426 Depolar (U) -- 0.8571 0.8530 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1155 574.9984 876.1020 Red. masses -- 1.5773 2.6390 1.6030 Frc consts -- 0.2592 0.5141 0.7249 IR Inten -- 1.2857 0.0000 172.1294 Raman Activ -- 0.0000 36.2722 0.0200 Depolar (P) -- 0.7305 0.7496 0.7210 Depolar (U) -- 0.8443 0.8569 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.35 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 10 11 12 A A A Frequencies -- 876.7458 905.3047 909.7358 Red. masses -- 1.3916 1.1817 1.1449 Frc consts -- 0.6302 0.5706 0.5583 IR Inten -- 0.3543 30.2575 0.0009 Raman Activ -- 9.7448 0.0001 0.7447 Depolar (P) -- 0.7210 0.7178 0.7500 Depolar (U) -- 0.8379 0.8357 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.29 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.13 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.29 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.32 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.32 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2554 1086.9784 1097.1819 Red. masses -- 1.2975 1.9490 1.2747 Frc consts -- 0.7942 1.3567 0.9041 IR Inten -- 3.4363 0.0001 38.3495 Raman Activ -- 0.0000 36.7236 0.0001 Depolar (P) -- 0.2372 0.1279 0.1023 Depolar (U) -- 0.3834 0.2268 0.1857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.22 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5462 1135.3552 1137.5894 Red. masses -- 1.0523 1.7006 1.0262 Frc consts -- 0.7605 1.2916 0.7824 IR Inten -- 0.0001 4.3782 2.7737 Raman Activ -- 3.5608 0.0000 0.0000 Depolar (P) -- 0.7500 0.5374 0.7118 Depolar (U) -- 0.8571 0.6991 0.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0526 1222.2377 1247.5881 Red. masses -- 1.2569 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0199 12.6302 7.7085 Depolar (P) -- 0.6671 0.0871 0.7500 Depolar (U) -- 0.8003 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3521 1367.9485 1391.4206 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6096 2.1348 IR Inten -- 6.2373 2.9543 0.0000 Raman Activ -- 0.0000 0.0000 23.9111 Depolar (P) -- 0.1865 0.6552 0.2114 Depolar (U) -- 0.3144 0.7917 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9894 1414.3153 1575.2491 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3118 2.0470 IR Inten -- 0.0001 1.1676 4.8903 Raman Activ -- 26.1160 0.0014 0.0000 Depolar (P) -- 0.7500 0.7500 0.7449 Depolar (U) -- 0.8571 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9620 1677.6854 1679.4056 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2016 11.5254 Raman Activ -- 18.2374 0.0003 0.0032 Depolar (P) -- 0.7500 0.7500 0.7461 Depolar (U) -- 0.8571 0.8571 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6445 1731.8970 3299.2245 Red. masses -- 1.2184 2.5150 1.0606 Frc consts -- 2.0276 4.4447 6.8016 IR Inten -- 0.0020 0.0000 18.9698 Raman Activ -- 18.7658 3.2938 0.0095 Depolar (P) -- 0.7470 0.7500 0.6334 Depolar (U) -- 0.8552 0.8571 0.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.16 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.16 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 16 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 34 35 36 A A A Frequencies -- 3299.7753 3303.9681 3306.1515 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0039 0.0002 42.1553 Raman Activ -- 48.7982 146.6047 0.0008 Depolar (P) -- 0.7500 0.2775 0.5087 Depolar (U) -- 0.8571 0.4344 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.33 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.05 -0.02 -0.33 8 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 16 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6658 3319.3152 3372.5979 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0487 7.0322 7.4697 IR Inten -- 26.7399 0.0000 6.2050 Raman Activ -- 0.0015 322.4670 0.0045 Depolar (P) -- 0.0847 0.1389 0.7376 Depolar (U) -- 0.1562 0.2439 0.8490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1998 3378.6081 3383.1041 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4893 7.4999 IR Inten -- 0.0026 0.0006 43.2897 Raman Activ -- 124.6785 93.1842 0.0083 Depolar (P) -- 0.6449 0.7500 0.6930 Depolar (U) -- 0.7841 0.8571 0.8186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.37 16 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14863 447.29329 730.11146 X 0.99990 0.00001 0.01384 Y -0.00001 1.00000 0.00000 Z -0.01384 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59048 4.03480 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.1 (Joules/Mol) 95.77441 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.05 603.25 607.10 715.02 (Kelvin) 759.84 827.29 1260.51 1261.44 1302.53 1308.91 1466.48 1563.92 1578.60 1593.51 1633.52 1636.74 1676.25 1758.53 1795.00 1823.43 1968.17 2001.94 2031.54 2034.88 2266.43 2310.62 2413.81 2416.29 2418.07 2491.81 4746.84 4747.63 4753.67 4756.81 4771.94 4775.75 4852.41 4860.47 4861.06 4867.53 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158930 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810240D-57 -57.091386 -131.457775 Total V=0 0.129318D+14 13.111658 30.190709 Vib (Bot) 0.216123D-69 -69.665299 -160.410280 Vib (Bot) 1 0.948236D+00 -0.023084 -0.053152 Vib (Bot) 2 0.451100D+00 -0.345727 -0.796065 Vib (Bot) 3 0.419020D+00 -0.377766 -0.869837 Vib (Bot) 4 0.415508D+00 -0.381420 -0.878252 Vib (Bot) 5 0.331606D+00 -0.479377 -1.103807 Vib (Bot) 6 0.303361D+00 -0.518041 -1.192832 Vib (Bot) 7 0.266339D+00 -0.574564 -1.322984 Vib (V=0) 0.344941D+01 0.537745 1.238205 Vib (V=0) 1 0.157198D+01 0.196448 0.452339 Vib (V=0) 2 0.117342D+01 0.069453 0.159921 Vib (V=0) 3 0.115236D+01 0.061589 0.141815 Vib (V=0) 4 0.115011D+01 0.060741 0.139860 Vib (V=0) 5 0.109997D+01 0.041380 0.095282 Vib (V=0) 6 0.108483D+01 0.035362 0.081425 Vib (V=0) 7 0.106651D+01 0.027966 0.064394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128267D+06 5.108116 11.761871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184897 0.000001612 0.000089847 2 1 0.000091381 0.000005959 -0.000039417 3 6 0.000046732 0.000026091 -0.000067759 4 1 -0.000027356 -0.000008639 0.000016193 5 1 0.000050154 0.000003703 -0.000019072 6 6 0.000043281 -0.000032564 -0.000076010 7 1 0.000055808 -0.000010072 -0.000023994 8 1 -0.000026900 0.000014157 0.000004517 9 6 0.000173947 0.000001673 -0.000108339 10 1 -0.000097901 0.000005936 0.000041310 11 6 -0.000029847 0.000031118 0.000062887 12 1 0.000017448 -0.000008787 -0.000008166 13 1 -0.000048511 -0.000003073 0.000024233 14 6 -0.000026346 -0.000038283 0.000071107 15 1 -0.000054190 -0.000003181 0.000029151 16 1 0.000017196 0.000014352 0.000003511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184897 RMS 0.000056115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028059 RMS 0.000008005 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19810 0.23521 Eigenvalues --- 0.23616 0.25288 0.26365 0.26504 0.26732 Eigenvalues --- 0.28235 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.30516 0.30513 -0.20044 0.20035 -0.19964 R12 R16 R24 R13 R21 1 0.19955 0.12192 -0.12183 0.11949 -0.11940 Angle between quadratic step and forces= 42.05 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039209 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R3 2.62546 -0.00001 0.00000 -0.00013 -0.00012 2.62534 R4 5.05796 -0.00001 0.00000 0.00038 0.00038 5.05834 R5 5.24654 0.00000 0.00000 0.00099 0.00099 5.24753 R6 5.05861 -0.00002 0.00000 -0.00027 -0.00027 5.05834 R7 5.24818 0.00000 0.00000 -0.00065 -0.00065 5.24753 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05779 -0.00001 0.00000 0.00055 0.00055 5.05834 R11 3.81710 0.00001 0.00000 0.00096 0.00096 3.81806 R12 4.64269 0.00000 0.00000 0.00062 0.00062 4.64331 R13 4.51957 0.00002 0.00000 0.00112 0.00113 4.52070 R14 4.64298 0.00000 0.00000 0.00033 0.00033 4.64331 R15 5.24619 0.00000 0.00000 0.00134 0.00134 5.24753 R16 4.51941 0.00002 0.00000 0.00129 0.00129 4.52070 R17 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 5.05843 -0.00001 0.00000 -0.00009 -0.00009 5.05834 R20 3.81706 0.00001 0.00000 0.00100 0.00100 3.81806 R21 4.51910 0.00003 0.00000 0.00160 0.00160 4.52070 R22 4.64270 0.00000 0.00000 0.00061 0.00061 4.64331 R23 5.24784 0.00000 0.00000 -0.00031 -0.00031 5.24753 R24 4.51894 0.00003 0.00000 0.00176 0.00176 4.52070 R25 4.64298 0.00000 0.00000 0.00032 0.00032 4.64331 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62541 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06242 0.00000 0.00000 0.00041 0.00041 2.06283 A2 2.06252 0.00000 0.00000 0.00031 0.00031 2.06283 A3 1.90829 0.00001 0.00000 0.00133 0.00133 1.90962 A4 1.51381 0.00001 0.00000 0.00139 0.00139 1.51520 A5 1.90887 0.00001 0.00000 0.00075 0.00075 1.90962 A6 1.51448 0.00001 0.00000 0.00072 0.00072 1.51520 A7 2.10321 0.00000 0.00000 -0.00006 -0.00006 2.10314 A8 1.67912 0.00000 0.00000 0.00031 0.00031 1.67943 A9 1.86628 0.00000 0.00000 0.00013 0.00013 1.86640 A10 1.67938 0.00000 0.00000 0.00006 0.00006 1.67943 A11 1.86618 0.00000 0.00000 0.00022 0.00022 1.86640 A12 0.93497 0.00000 0.00000 -0.00008 -0.00008 0.93489 A13 1.03776 0.00000 0.00000 -0.00015 -0.00015 1.03761 A14 1.03780 0.00000 0.00000 -0.00019 -0.00019 1.03761 A15 0.95679 -0.00001 0.00000 -0.00028 -0.00028 0.95651 A16 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A17 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A18 1.46245 0.00000 0.00000 -0.00030 -0.00030 1.46216 A19 2.22253 0.00000 0.00000 -0.00025 -0.00025 2.22228 A20 1.98642 0.00000 0.00000 0.00009 0.00009 1.98651 A21 2.28804 -0.00001 0.00000 -0.00041 -0.00041 2.28763 A22 1.51991 -0.00001 0.00000 -0.00011 -0.00011 1.51981 A23 1.49339 0.00000 0.00000 -0.00042 -0.00042 1.49297 A24 1.43558 0.00001 0.00000 0.00011 0.00011 1.43568 A25 2.14082 0.00001 0.00000 0.00009 0.00009 2.14092 A26 0.85179 0.00000 0.00000 -0.00010 -0.00010 0.85169 A27 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A28 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A29 2.07481 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A30 2.07685 0.00000 0.00000 0.00023 0.00023 2.07707 A31 1.46222 0.00000 0.00000 -0.00006 -0.00006 1.46216 A32 2.22284 0.00000 0.00000 -0.00056 -0.00056 2.22228 A33 1.98645 0.00000 0.00000 0.00007 0.00007 1.98651 A34 2.14052 0.00001 0.00000 0.00040 0.00040 2.14092 A35 1.43478 0.00001 0.00000 0.00091 0.00091 1.43568 A36 2.28792 -0.00001 0.00000 -0.00029 -0.00029 2.28763 A37 1.49280 0.00000 0.00000 0.00018 0.00018 1.49297 A38 1.52049 -0.00001 0.00000 -0.00069 -0.00069 1.51981 A39 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A40 0.85168 0.00000 0.00000 0.00000 0.00000 0.85169 A41 0.76095 0.00000 0.00000 -0.00018 -0.00018 0.76077 A42 0.93500 0.00000 0.00000 -0.00011 -0.00011 0.93489 A43 1.03781 -0.00001 0.00000 -0.00020 -0.00020 1.03761 A44 1.90806 0.00001 0.00000 0.00156 0.00156 1.90962 A45 1.67945 0.00000 0.00000 -0.00002 -0.00002 1.67943 A46 1.03785 0.00000 0.00000 -0.00024 -0.00024 1.03761 A47 0.95685 -0.00001 0.00000 -0.00033 -0.00033 0.95651 A48 1.51355 0.00001 0.00000 0.00165 0.00165 1.51520 A49 1.86629 0.00000 0.00000 0.00012 0.00012 1.86640 A50 1.90864 0.00001 0.00000 0.00098 0.00098 1.90962 A51 1.67920 0.00000 0.00000 0.00024 0.00024 1.67943 A52 1.51422 0.00001 0.00000 0.00098 0.00098 1.51520 A53 1.86638 0.00000 0.00000 0.00002 0.00002 1.86640 A54 2.06237 0.00001 0.00000 0.00046 0.00046 2.06283 A55 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A56 2.10327 0.00000 0.00000 -0.00012 -0.00013 2.10314 A57 0.85175 0.00000 0.00000 -0.00006 -0.00006 0.85169 A58 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A59 1.46240 0.00000 0.00000 -0.00024 -0.00024 1.46216 A60 2.28784 0.00000 0.00000 -0.00021 -0.00021 2.28763 A61 0.76088 0.00000 0.00000 -0.00011 -0.00011 0.76077 A62 2.22241 0.00000 0.00000 -0.00013 -0.00013 2.22228 A63 1.51978 -0.00001 0.00000 0.00003 0.00003 1.51981 A64 1.43572 0.00001 0.00000 -0.00004 -0.00004 1.43568 A65 1.49318 0.00000 0.00000 -0.00021 -0.00021 1.49297 A66 2.14095 0.00001 0.00000 -0.00003 -0.00003 2.14092 A67 2.07700 0.00000 0.00000 0.00008 0.00008 2.07707 A68 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A69 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A70 0.85943 0.00000 0.00000 -0.00013 -0.00013 0.85930 A71 0.85164 0.00000 0.00000 0.00004 0.00004 0.85169 A72 1.46216 0.00000 0.00000 0.00000 0.00000 1.46216 A73 2.28772 0.00000 0.00000 -0.00009 -0.00009 2.28763 A74 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A75 2.14065 0.00001 0.00000 0.00027 0.00027 2.14092 A76 1.49260 0.00000 0.00000 0.00038 0.00038 1.49297 A77 2.22271 0.00000 0.00000 -0.00043 -0.00043 2.22228 A78 1.43492 0.00001 0.00000 0.00076 0.00076 1.43568 A79 1.52036 -0.00001 0.00000 -0.00055 -0.00055 1.51981 A80 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A81 2.07686 0.00000 0.00000 0.00022 0.00022 2.07708 A82 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31774 0.00002 0.00000 0.00218 0.00218 -0.31557 D2 -2.87288 0.00002 0.00000 0.00184 0.00184 -2.87104 D3 2.02244 0.00001 0.00000 0.00152 0.00152 2.02396 D4 1.61041 0.00001 0.00000 0.00189 0.00189 1.61230 D5 -3.10277 0.00000 0.00000 0.00008 0.00009 -3.10268 D6 0.62528 0.00000 0.00000 -0.00025 -0.00025 0.62503 D7 -0.76259 -0.00001 0.00000 -0.00057 -0.00057 -0.76316 D8 -1.17461 -0.00001 0.00000 -0.00020 -0.00020 -1.17482 D9 -2.34045 0.00001 0.00000 0.00093 0.00093 -2.33952 D10 1.38760 0.00001 0.00000 0.00059 0.00059 1.38819 D11 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D12 -0.41230 0.00000 0.00000 0.00064 0.00064 -0.41166 D13 -1.98494 0.00001 0.00000 0.00110 0.00110 -1.98384 D14 1.74311 0.00001 0.00000 0.00077 0.00077 1.74388 D15 0.35524 0.00000 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 09 12:53:56 2012.