Entering Link 1 = C:\G09W\l1.exe PID= 2232. 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 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_ch air_ts1_opt2v2.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- Chair Frozen Coordinate optimisation 2 -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0703 -1.20796 0.25385 H -1.35821 -2.12919 -0.21782 H -0.89477 -1.2749 1.31018 C -1.44039 -0.00009 -0.30475 C -1.0704 1.20801 0.25349 H -1.80417 -0.00028 -1.31737 H -1.35847 2.12901 -0.21853 H -0.89517 1.27533 1.30984 C 1.07034 -1.20794 -0.25386 H 1.35825 -2.12916 0.21783 H 0.89489 -1.27486 -1.3102 C 1.44036 -0.00006 0.30477 C 1.07039 1.20803 -0.2535 H 1.80408 -0.00024 1.31742 H 1.35842 2.12904 0.21852 H 0.8952 1.27532 -1.30986 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.5976 estimate D2E/DX2 ! ! R6 R(1,11) 2.5125 estimate D2E/DX2 ! ! R7 R(1,12) 2.7866 estimate D2E/DX2 ! ! R8 R(2,9) 2.5977 estimate D2E/DX2 ! ! R9 R(3,9) 2.5124 estimate D2E/DX2 ! ! R10 R(3,12) 2.8441 estimate D2E/DX2 ! ! R11 R(4,5) 1.3813 estimate D2E/DX2 ! ! R12 R(4,6) 1.076 estimate D2E/DX2 ! ! R13 R(4,9) 2.7866 estimate D2E/DX2 ! ! R14 R(4,11) 2.8442 estimate D2E/DX2 ! ! R15 R(4,13) 2.7868 estimate D2E/DX2 ! ! R16 R(4,16) 2.8446 estimate D2E/DX2 ! ! R17 R(5,7) 1.0743 estimate D2E/DX2 ! ! R18 R(5,8) 1.0729 estimate D2E/DX2 ! ! R19 R(5,12) 2.7868 estimate D2E/DX2 ! ! R20 R(5,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.5978 estimate D2E/DX2 ! ! R22 R(5,16) 2.5124 estimate D2E/DX2 ! ! R23 R(7,13) 2.5978 estimate D2E/DX2 ! ! R24 R(8,12) 2.8446 estimate D2E/DX2 ! ! R25 R(8,13) 2.5124 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(9,11) 1.0729 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 estimate D2E/DX2 ! ! R29 R(12,13) 1.3813 estimate D2E/DX2 ! ! R30 R(12,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0743 estimate D2E/DX2 ! ! R32 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.001 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0342 estimate D2E/DX2 ! ! A3 A(2,1,10) 86.5811 estimate D2E/DX2 ! ! A4 A(2,1,11) 85.036 estimate D2E/DX2 ! ! A5 A(2,1,12) 128.4051 estimate D2E/DX2 ! ! A6 A(3,1,4) 119.7718 estimate D2E/DX2 ! ! A7 A(3,1,10) 80.7102 estimate D2E/DX2 ! ! A8 A(3,1,11) 118.8985 estimate D2E/DX2 ! ! A9 A(4,1,10) 123.7099 estimate D2E/DX2 ! ! A10 A(4,1,12) 82.5154 estimate D2E/DX2 ! ! A11 A(10,1,11) 41.4682 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.4997 estimate D2E/DX2 ! ! A13 A(11,1,12) 47.0157 estimate D2E/DX2 ! ! A14 A(1,4,5) 121.9787 estimate D2E/DX2 ! ! A15 A(1,4,6) 118.1004 estimate D2E/DX2 ! ! A16 A(1,4,13) 97.4847 estimate D2E/DX2 ! ! A17 A(1,4,16) 108.3592 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.1024 estimate D2E/DX2 ! ! A19 A(5,4,9) 97.4918 estimate D2E/DX2 ! ! A20 A(5,4,11) 108.3572 estimate D2E/DX2 ! ! A21 A(6,4,9) 108.7671 estimate D2E/DX2 ! ! A22 A(6,4,11) 86.8367 estimate D2E/DX2 ! ! A23 A(6,4,13) 108.7829 estimate D2E/DX2 ! ! A24 A(6,4,16) 86.8549 estimate D2E/DX2 ! ! A25 A(9,4,13) 51.3775 estimate D2E/DX2 ! ! A26 A(9,4,16) 57.3863 estimate D2E/DX2 ! ! A27 A(11,4,13) 57.3884 estimate D2E/DX2 ! ! A28 A(11,4,16) 53.2667 estimate D2E/DX2 ! ! A29 A(4,5,7) 120.0286 estimate D2E/DX2 ! ! A30 A(4,5,8) 119.7702 estimate D2E/DX2 ! ! A31 A(4,5,12) 82.508 estimate D2E/DX2 ! ! A32 A(4,5,15) 123.7152 estimate D2E/DX2 ! ! A33 A(7,5,8) 115.0002 estimate D2E/DX2 ! ! A34 A(7,5,12) 128.4141 estimate D2E/DX2 ! ! A35 A(7,5,15) 86.6081 estimate D2E/DX2 ! ! A36 A(7,5,16) 85.0324 estimate D2E/DX2 ! ! A37 A(8,5,15) 80.6948 estimate D2E/DX2 ! ! A38 A(8,5,16) 118.8941 estimate D2E/DX2 ! ! A39 A(12,5,15) 46.4958 estimate D2E/DX2 ! ! A40 A(12,5,16) 47.0146 estimate D2E/DX2 ! ! A41 A(15,5,16) 41.4671 estimate D2E/DX2 ! ! A42 A(2,9,3) 41.4686 estimate D2E/DX2 ! ! A43 A(2,9,4) 46.4992 estimate D2E/DX2 ! ! A44 A(2,9,10) 86.5802 estimate D2E/DX2 ! ! A45 A(2,9,11) 80.7153 estimate D2E/DX2 ! ! A46 A(2,9,12) 123.7077 estimate D2E/DX2 ! ! A47 A(3,9,4) 47.016 estimate D2E/DX2 ! ! A48 A(3,9,10) 85.0338 estimate D2E/DX2 ! ! A49 A(3,9,11) 118.9044 estimate D2E/DX2 ! ! A50 A(4,9,10) 128.4032 estimate D2E/DX2 ! ! A51 A(4,9,12) 82.514 estimate D2E/DX2 ! ! A52 A(10,9,11) 115.0014 estimate D2E/DX2 ! ! A53 A(10,9,12) 120.034 estimate D2E/DX2 ! ! A54 A(11,9,12) 119.771 estimate D2E/DX2 ! ! A55 A(1,12,5) 51.3783 estimate D2E/DX2 ! ! A56 A(1,12,8) 57.3882 estimate D2E/DX2 ! ! A57 A(1,12,13) 97.4931 estimate D2E/DX2 ! ! A58 A(1,12,14) 108.7652 estimate D2E/DX2 ! ! A59 A(3,12,5) 57.3906 estimate D2E/DX2 ! ! A60 A(3,12,8) 53.2696 estimate D2E/DX2 ! ! A61 A(3,12,13) 108.3605 estimate D2E/DX2 ! ! A62 A(3,12,14) 86.8341 estimate D2E/DX2 ! ! A63 A(5,12,9) 97.4863 estimate D2E/DX2 ! ! A64 A(5,12,14) 108.7808 estimate D2E/DX2 ! ! A65 A(8,12,9) 108.3623 estimate D2E/DX2 ! ! A66 A(8,12,14) 86.8522 estimate D2E/DX2 ! ! A67 A(9,12,13) 121.9782 estimate D2E/DX2 ! ! A68 A(9,12,14) 118.1011 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1026 estimate D2E/DX2 ! ! A70 A(4,13,7) 46.4953 estimate D2E/DX2 ! ! A71 A(4,13,8) 47.0147 estimate D2E/DX2 ! ! A72 A(4,13,12) 82.5067 estimate D2E/DX2 ! ! A73 A(4,13,15) 128.4126 estimate D2E/DX2 ! ! A74 A(7,13,8) 41.4672 estimate D2E/DX2 ! ! A75 A(7,13,12) 123.7133 estimate D2E/DX2 ! ! A76 A(7,13,15) 86.6073 estimate D2E/DX2 ! ! A77 A(7,13,16) 80.6979 estimate D2E/DX2 ! ! A78 A(8,13,15) 85.0307 estimate D2E/DX2 ! ! A79 A(8,13,16) 118.8975 estimate D2E/DX2 ! ! A80 A(12,13,15) 120.0284 estimate D2E/DX2 ! ! A81 A(12,13,16) 119.7697 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.0008 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.7316 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -14.3862 estimate D2E/DX2 ! ! D3 D(2,1,4,13) -130.3816 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -110.7979 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 27.997 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -167.6576 estimate D2E/DX2 ! ! D7 D(3,1,4,13) 76.347 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 95.9307 estimate D2E/DX2 ! ! D9 D(10,1,4,5) -71.099 estimate D2E/DX2 ! ! D10 D(10,1,4,6) 93.2464 estimate D2E/DX2 ! ! D11 D(10,1,4,13) -22.749 estimate D2E/DX2 ! ! D12 D(10,1,4,16) -3.1653 estimate D2E/DX2 ! ! D13 D(12,1,4,5) -48.3574 estimate D2E/DX2 ! ! D14 D(12,1,4,6) 115.988 estimate D2E/DX2 ! ! D15 D(12,1,4,13) -0.0073 estimate D2E/DX2 ! ! D16 D(12,1,4,16) 19.5763 estimate D2E/DX2 ! ! D17 D(2,1,12,5) 146.4005 estimate D2E/DX2 ! ! D18 D(2,1,12,8) 172.4591 estimate D2E/DX2 ! ! D19 D(2,1,12,13) 122.7018 estimate D2E/DX2 ! ! D20 D(2,1,12,14) -114.1731 estimate D2E/DX2 ! ! D21 D(4,1,12,5) 23.7136 estimate D2E/DX2 ! ! D22 D(4,1,12,8) 49.7721 estimate D2E/DX2 ! ! D23 D(4,1,12,13) 0.0148 estimate D2E/DX2 ! ! D24 D(4,1,12,14) 123.1399 estimate D2E/DX2 ! ! D25 D(10,1,12,5) 177.3972 estimate D2E/DX2 ! ! D26 D(10,1,12,8) -156.5442 estimate D2E/DX2 ! ! D27 D(10,1,12,13) 153.6984 estimate D2E/DX2 ! ! D28 D(10,1,12,14) -83.1765 estimate D2E/DX2 ! ! D29 D(11,1,12,5) 119.2454 estimate D2E/DX2 ! ! D30 D(11,1,12,8) 145.3039 estimate D2E/DX2 ! ! D31 D(11,1,12,13) 95.5466 estimate D2E/DX2 ! ! D32 D(11,1,12,14) -141.3283 estimate D2E/DX2 ! ! D33 D(1,3,9,12) 115.6599 estimate D2E/DX2 ! ! D34 D(1,4,5,7) 178.7328 estimate D2E/DX2 ! ! D35 D(1,4,5,8) -28.0154 estimate D2E/DX2 ! ! D36 D(1,4,5,12) 48.3543 estimate D2E/DX2 ! ! D37 D(1,4,5,15) 71.0616 estimate D2E/DX2 ! ! D38 D(6,4,5,7) 14.3877 estimate D2E/DX2 ! ! D39 D(6,4,5,8) 167.6395 estimate D2E/DX2 ! ! D40 D(6,4,5,12) -115.9907 estimate D2E/DX2 ! ! D41 D(6,4,5,15) -93.2834 estimate D2E/DX2 ! ! D42 D(9,4,5,7) 130.3695 estimate D2E/DX2 ! ! D43 D(9,4,5,8) -76.3787 estimate D2E/DX2 ! ! D44 D(9,4,5,12) -0.009 estimate D2E/DX2 ! ! D45 D(9,4,5,15) 22.6983 estimate D2E/DX2 ! ! D46 D(11,4,5,7) 110.7771 estimate D2E/DX2 ! ! D47 D(11,4,5,8) -95.971 estimate D2E/DX2 ! ! D48 D(11,4,5,12) -19.6013 estimate D2E/DX2 ! ! D49 D(11,4,5,15) 3.106 estimate D2E/DX2 ! ! D50 D(5,4,9,2) 153.7005 estimate D2E/DX2 ! ! D51 D(5,4,9,3) 95.548 estimate D2E/DX2 ! ! D52 D(5,4,9,10) 122.7028 estimate D2E/DX2 ! ! D53 D(5,4,9,12) 0.0181 estimate D2E/DX2 ! ! D54 D(6,4,9,2) -83.1746 estimate D2E/DX2 ! ! D55 D(6,4,9,3) -141.3271 estimate D2E/DX2 ! ! D56 D(6,4,9,10) -114.1722 estimate D2E/DX2 ! ! D57 D(6,4,9,12) 123.143 estimate D2E/DX2 ! ! D58 D(13,4,9,2) 177.3978 estimate D2E/DX2 ! ! D59 D(13,4,9,3) 119.2454 estimate D2E/DX2 ! ! D60 D(13,4,9,10) 146.4002 estimate D2E/DX2 ! ! D61 D(13,4,9,12) 23.7154 estimate D2E/DX2 ! ! D62 D(16,4,9,2) -156.5435 estimate D2E/DX2 ! ! D63 D(16,4,9,3) 145.3041 estimate D2E/DX2 ! ! D64 D(16,4,9,10) 172.4589 estimate D2E/DX2 ! ! D65 D(16,4,9,12) 49.7741 estimate D2E/DX2 ! ! D66 D(9,4,11,1) 54.2432 estimate D2E/DX2 ! ! D67 D(1,4,13,7) -153.7082 estimate D2E/DX2 ! ! D68 D(1,4,13,8) -95.5552 estimate D2E/DX2 ! ! D69 D(1,4,13,12) 0.0148 estimate D2E/DX2 ! ! D70 D(1,4,13,15) -122.6598 estimate D2E/DX2 ! ! D71 D(6,4,13,7) 83.1666 estimate D2E/DX2 ! ! D72 D(6,4,13,8) 141.3197 estimate D2E/DX2 ! ! D73 D(6,4,13,12) -123.1103 estimate D2E/DX2 ! ! D74 D(6,4,13,15) 114.2151 estimate D2E/DX2 ! ! D75 D(9,4,13,7) -177.4383 estimate D2E/DX2 ! ! D76 D(9,4,13,8) -119.2853 estimate D2E/DX2 ! ! D77 D(9,4,13,12) -23.7153 estimate D2E/DX2 ! ! D78 D(9,4,13,15) -146.3898 estimate D2E/DX2 ! ! D79 D(11,4,13,7) 156.5006 estimate D2E/DX2 ! ! D80 D(11,4,13,8) -145.3464 estimate D2E/DX2 ! ! D81 D(11,4,13,12) -49.7764 estimate D2E/DX2 ! ! D82 D(11,4,13,15) -172.4509 estimate D2E/DX2 ! ! D83 D(4,5,12,1) -23.7134 estimate D2E/DX2 ! ! D84 D(4,5,12,3) -49.7745 estimate D2E/DX2 ! ! D85 D(4,5,12,9) 0.0181 estimate D2E/DX2 ! ! D86 D(4,5,12,14) -123.1079 estimate D2E/DX2 ! ! D87 D(7,5,12,1) -146.3898 estimate D2E/DX2 ! ! D88 D(7,5,12,3) -172.4508 estimate D2E/DX2 ! ! D89 D(7,5,12,9) -122.6583 estimate D2E/DX2 ! ! D90 D(7,5,12,14) 114.2158 estimate D2E/DX2 ! ! D91 D(15,5,12,1) -177.4375 estimate D2E/DX2 ! ! D92 D(15,5,12,3) 156.5015 estimate D2E/DX2 ! ! D93 D(15,5,12,9) -153.706 estimate D2E/DX2 ! ! D94 D(15,5,12,14) 83.1681 estimate D2E/DX2 ! ! D95 D(16,5,12,1) -119.2847 estimate D2E/DX2 ! ! D96 D(16,5,12,3) -145.3458 estimate D2E/DX2 ! ! D97 D(16,5,12,9) -95.5532 estimate D2E/DX2 ! ! D98 D(16,5,12,14) 141.3208 estimate D2E/DX2 ! ! D99 D(13,5,16,4) 115.6269 estimate D2E/DX2 ! ! D100 D(5,8,12,13) 54.2744 estimate D2E/DX2 ! ! D101 D(2,9,12,5) -22.7508 estimate D2E/DX2 ! ! D102 D(2,9,12,8) -3.1672 estimate D2E/DX2 ! ! D103 D(2,9,12,13) -71.1036 estimate D2E/DX2 ! ! D104 D(2,9,12,14) 93.2433 estimate D2E/DX2 ! ! D105 D(4,9,12,5) -0.009 estimate D2E/DX2 ! ! D106 D(4,9,12,8) 19.5747 estimate D2E/DX2 ! ! D107 D(4,9,12,13) -48.3617 estimate D2E/DX2 ! ! D108 D(4,9,12,14) 115.9851 estimate D2E/DX2 ! ! D109 D(10,9,12,5) -130.38 estimate D2E/DX2 ! ! D110 D(10,9,12,8) -110.7964 estimate D2E/DX2 ! ! D111 D(10,9,12,13) -178.7328 estimate D2E/DX2 ! ! D112 D(10,9,12,14) -14.3859 estimate D2E/DX2 ! ! D113 D(11,9,12,5) 76.3501 estimate D2E/DX2 ! ! D114 D(11,9,12,8) 95.9337 estimate D2E/DX2 ! ! D115 D(11,9,12,13) 27.9973 estimate D2E/DX2 ! ! D116 D(11,9,12,14) -167.6558 estimate D2E/DX2 ! ! D117 D(1,12,13,4) -0.0073 estimate D2E/DX2 ! ! D118 D(1,12,13,7) 22.7001 estimate D2E/DX2 ! ! D119 D(1,12,13,15) 130.3684 estimate D2E/DX2 ! ! D120 D(1,12,13,16) -76.3796 estimate D2E/DX2 ! ! D121 D(3,12,13,4) -19.5997 estimate D2E/DX2 ! ! D122 D(3,12,13,7) 3.1078 estimate D2E/DX2 ! ! D123 D(3,12,13,15) 110.7761 estimate D2E/DX2 ! ! D124 D(3,12,13,16) -95.9719 estimate D2E/DX2 ! ! D125 D(9,12,13,4) 48.3588 estimate D2E/DX2 ! ! D126 D(9,12,13,7) 71.0663 estimate D2E/DX2 ! ! D127 D(9,12,13,15) 178.7346 estimate D2E/DX2 ! ! D128 D(9,12,13,16) -28.0134 estimate D2E/DX2 ! ! D129 D(14,12,13,4) -115.9878 estimate D2E/DX2 ! ! D130 D(14,12,13,7) -93.2804 estimate D2E/DX2 ! ! D131 D(14,12,13,15) 14.3879 estimate D2E/DX2 ! ! D132 D(14,12,13,16) 167.6399 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 -1.070299 -1.207964 0.253850 2 1 0 -1.358211 -2.129188 -0.217824 3 1 0 -0.894765 -1.274901 1.310177 4 6 0 -1.440389 -0.000092 -0.304746 5 6 0 -1.070404 1.208015 0.253491 6 1 0 -1.804166 -0.000284 -1.317374 7 1 0 -1.358467 2.129015 -0.218531 8 1 0 -0.895171 1.275332 1.309843 9 6 0 1.070335 -1.207941 -0.253860 10 1 0 1.358247 -2.129159 0.217826 11 1 0 0.894892 -1.274865 -1.310201 12 6 0 1.440359 -0.000063 0.304768 13 6 0 1.070387 1.208032 -0.253503 14 1 0 1.804084 -0.000241 1.317415 15 1 0 1.358418 2.129040 0.218525 16 1 0 0.895205 1.275325 -1.309861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074255 0.000000 3 H 1.072902 1.810904 0.000000 4 C 1.381286 2.132454 2.128572 0.000000 5 C 2.415979 3.382587 2.704127 1.381318 0.000000 6 H 2.113243 2.437236 3.058706 1.075987 2.113293 7 H 3.382545 4.258202 3.760134 2.132425 1.074256 8 H 2.704172 3.760176 2.550233 2.128583 1.072901 9 C 2.200019 2.597659 2.512432 2.786616 3.267570 10 H 2.597640 2.751169 2.645572 3.555049 4.127511 11 H 2.512510 2.645681 3.173208 2.844209 3.531602 12 C 2.786579 3.555034 2.844093 2.944524 2.786757 13 C 3.267565 4.127517 3.531554 2.786788 2.200007 14 H 3.294213 4.109681 2.984727 3.627397 3.294616 15 H 4.127410 5.069810 4.225560 3.555325 2.597823 16 H 3.532014 4.226244 4.070902 2.844635 2.512413 6 7 8 9 10 6 H 0.000000 7 H 2.437214 0.000000 8 H 3.058714 1.810896 0.000000 9 C 3.294276 4.127420 3.532000 0.000000 10 H 4.109721 5.069811 4.226222 1.074255 0.000000 11 H 2.984883 4.225608 4.070928 1.072900 1.810906 12 C 3.627436 3.555312 2.844558 1.381286 2.132452 13 C 3.294678 2.597838 2.512369 2.415973 3.382582 14 H 4.467838 4.110303 2.985485 2.113251 2.437244 15 H 4.110346 2.751814 2.645459 3.382541 4.258200 16 H 2.985605 2.645529 3.173058 2.704148 3.760153 11 12 13 14 15 11 H 0.000000 12 C 2.128563 0.000000 13 C 2.704106 1.381318 0.000000 14 H 3.058702 1.075988 2.113295 0.000000 15 H 3.760110 2.132424 1.074257 2.437215 0.000000 16 H 2.550190 2.128576 1.072898 3.058711 1.810900 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 -1.070299 -1.207964 0.253850 2 1 0 -1.358211 -2.129188 -0.217824 3 1 0 -0.894765 -1.274901 1.310177 4 6 0 -1.440389 -0.000092 -0.304746 5 6 0 -1.070404 1.208015 0.253491 6 1 0 -1.804166 -0.000284 -1.317374 7 1 0 -1.358467 2.129015 -0.218531 8 1 0 -0.895171 1.275332 1.309843 9 6 0 1.070335 -1.207941 -0.253860 10 1 0 1.358247 -2.129159 0.217826 11 1 0 0.894892 -1.274865 -1.310201 12 6 0 1.440359 -0.000063 0.304768 13 6 0 1.070387 1.208032 -0.253503 14 1 0 1.804084 -0.000241 1.317415 15 1 0 1.358418 2.129040 0.218525 16 1 0 0.895205 1.275325 -1.309861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618502 3.6638021 2.3300263 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 227.7209899690 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) = -231.615184751 A.U. after 11 cycles Convg = 0.3411D-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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94006 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52960 -0.51245 -0.50424 -0.49620 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16893 0.28179 0.28803 0.31315 Alpha virt. eigenvalues -- 0.31974 0.32724 0.32983 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38745 0.38749 0.41747 0.53951 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58634 0.87530 0.88087 0.88580 Alpha virt. eigenvalues -- 0.93205 0.98206 0.99653 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07218 1.08352 1.11642 1.13250 1.18317 Alpha virt. eigenvalues -- 1.24298 1.30019 1.30335 1.31629 1.33881 Alpha virt. eigenvalues -- 1.34743 1.38112 1.40393 1.41090 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51049 1.60788 1.64797 1.65625 Alpha virt. eigenvalues -- 1.75813 1.86360 1.97251 2.23377 2.26206 Alpha virt. eigenvalues -- 2.66225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304144 0.389711 0.397113 0.441303 -0.105997 -0.040901 2 H 0.389711 0.470944 -0.023618 -0.046115 0.003064 -0.002139 3 H 0.397113 -0.023618 0.469681 -0.051660 0.000589 0.002195 4 C 0.441303 -0.046115 -0.051660 5.272804 0.441269 0.405895 5 C -0.105997 0.003064 0.000589 0.441269 5.304093 -0.040893 6 H -0.040901 -0.002139 0.002195 0.405895 -0.040893 0.464196 7 H 0.003065 -0.000058 -0.000016 -0.046122 0.389713 -0.002140 8 H 0.000588 -0.000016 0.001811 -0.051661 0.397112 0.002195 9 C 0.096350 -0.006570 -0.011861 -0.036292 -0.016846 0.000131 10 H -0.006571 -0.000047 -0.000246 0.000513 0.000123 -0.000007 11 H -0.011858 -0.000245 0.000524 -0.003749 0.000323 0.000265 12 C -0.036296 0.000513 -0.003750 -0.038456 -0.036281 0.000026 13 C -0.016846 0.000123 0.000323 -0.036278 0.096411 0.000133 14 H 0.000131 -0.000007 0.000266 0.000026 0.000133 0.000003 15 H 0.000124 0.000000 -0.000005 0.000512 -0.006569 -0.000007 16 H 0.000322 -0.000005 0.000002 -0.003745 -0.011861 0.000265 7 8 9 10 11 12 1 C 0.003065 0.000588 0.096350 -0.006571 -0.011858 -0.036296 2 H -0.000058 -0.000016 -0.006570 -0.000047 -0.000245 0.000513 3 H -0.000016 0.001811 -0.011861 -0.000246 0.000524 -0.003750 4 C -0.046122 -0.051661 -0.036292 0.000513 -0.003749 -0.038456 5 C 0.389713 0.397112 -0.016846 0.000123 0.000323 -0.036281 6 H -0.002140 0.002195 0.000131 -0.000007 0.000265 0.000026 7 H 0.470970 -0.023621 0.000123 0.000000 -0.000005 0.000513 8 H -0.023621 0.469689 0.000322 -0.000005 0.000002 -0.003747 9 C 0.000123 0.000322 5.304148 0.389710 0.397113 0.441302 10 H 0.000000 -0.000005 0.389710 0.470945 -0.023618 -0.046116 11 H -0.000005 0.000002 0.397113 -0.023618 0.469678 -0.051661 12 C 0.000513 -0.003747 0.441302 -0.046116 -0.051661 5.272816 13 C -0.006568 -0.011863 -0.106001 0.003064 0.000589 0.441268 14 H -0.000007 0.000265 -0.040900 -0.002139 0.002195 0.405894 15 H -0.000047 -0.000246 0.003065 -0.000058 -0.000016 -0.046123 16 H -0.000246 0.000524 0.000588 -0.000016 0.001811 -0.051662 13 14 15 16 1 C -0.016846 0.000131 0.000124 0.000322 2 H 0.000123 -0.000007 0.000000 -0.000005 3 H 0.000323 0.000266 -0.000005 0.000002 4 C -0.036278 0.000026 0.000512 -0.003745 5 C 0.096411 0.000133 -0.006569 -0.011861 6 H 0.000133 0.000003 -0.000007 0.000265 7 H -0.006568 -0.000007 -0.000047 -0.000246 8 H -0.011863 0.000265 -0.000246 0.000524 9 C -0.106001 -0.040900 0.003065 0.000588 10 H 0.003064 -0.002139 -0.000058 -0.000016 11 H 0.000589 0.002195 -0.000016 0.001811 12 C 0.441268 0.405894 -0.046123 -0.051662 13 C 5.304096 -0.040893 0.389713 0.397112 14 H -0.040893 0.464194 -0.002140 0.002195 15 H 0.389713 -0.002140 0.470970 -0.023620 16 H 0.397112 0.002195 -0.023620 0.469686 Mulliken atomic charges: 1 1 C -0.414380 2 H 0.214467 3 H 0.218654 4 C -0.248242 5 C -0.414381 6 H 0.210786 7 H 0.214447 8 H 0.218650 9 C -0.414382 10 H 0.214467 11 H 0.218653 12 C -0.248239 13 C -0.414382 14 H 0.210786 15 H 0.214447 16 H 0.218650 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018741 4 C -0.037457 5 C 0.018716 9 C 0.018738 12 C -0.037453 13 C 0.018715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9722 YY= -35.6222 ZZ= -36.6099 XY= -0.0001 XZ= 1.9083 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2374 YY= 3.1126 ZZ= 2.1248 XY= -0.0001 XZ= 1.9083 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0038 ZZZ= -0.0001 XYY= 0.0001 XXY= 0.0008 XXZ= -0.0006 XZZ= 0.0005 YZZ= 0.0006 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8948 YYYY= -307.7697 ZZZZ= -87.0825 XXXY= -0.0006 XXXZ= 13.5884 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.5988 ZZZY= 0.0001 XXYY= -116.4082 XXZZ= -78.7515 YYZZ= -68.7588 XXYZ= 0.0002 YYXZ= 4.1322 ZZXY= -0.0001 N-N= 2.277209899690D+02 E-N=-9.937149999461D+02 KE= 2.311160327796D+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 0.010983579 0.000001461 -0.002598856 2 1 0.000005292 -0.000002232 0.000000709 3 1 -0.000006788 0.000001016 0.000001394 4 6 -0.000021210 0.000000451 0.000009733 5 6 0.010989055 -0.000007724 -0.002589756 6 1 0.000015759 0.000002564 -0.000007295 7 1 0.000015987 0.000006118 0.000001756 8 1 -0.000004391 -0.000001685 0.000003456 9 6 -0.010980820 0.000003086 0.002603097 10 1 -0.000005576 -0.000002200 -0.000001361 11 1 0.000002307 0.000000039 -0.000002461 12 6 0.000025781 0.000001216 -0.000014376 13 6 -0.010988439 -0.000009344 0.002594224 14 1 -0.000016556 0.000001962 0.000007244 15 1 -0.000016378 0.000006051 -0.000002542 16 1 0.000002397 -0.000000778 -0.000004969 ------------------------------------------------------------------- Cartesian Forces: Max 0.010989055 RMS 0.003258619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002324985 RMS 0.000461830 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 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 -1.070026 -1.208009 0.253823 2 1 0 -1.358091 -2.129324 -0.217893 3 1 0 -0.894639 -1.274970 1.310252 4 6 0 -1.440324 -0.000054 -0.304774 5 6 0 -1.070402 1.208077 0.253495 6 1 0 -1.804106 -0.000252 -1.317400 7 1 0 -1.358485 2.129074 -0.218519 8 1 0 -0.895180 1.275389 1.309861 9 6 0 1.070062 -1.207979 -0.253836 10 1 0 1.358128 -2.129290 0.217893 11 1 0 0.894759 -1.274948 -1.310277 12 6 0 1.440295 -0.000024 0.304797 13 6 0 1.070386 1.208096 -0.253504 14 1 0 1.804025 -0.000208 1.317441 15 1 0 1.358436 2.129101 0.218515 16 1 0 0.895216 1.275382 -1.309878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074391 0.000000 3 H 1.072981 1.811060 0.000000 4 C 1.381415 2.132627 2.128731 0.000000 5 C 2.416086 3.382782 2.704284 1.381335 0.000000 6 H 2.113360 2.437374 3.058855 1.075987 2.113313 7 H 3.382667 4.258397 3.760294 2.132445 1.074255 8 H 2.704266 3.760371 2.550359 2.128611 1.072914 9 C 2.199476 2.597324 2.512152 2.786344 3.267460 10 H 2.597303 2.750955 2.645386 3.555019 4.127595 11 H 2.512224 2.645485 3.173187 2.844117 3.531664 12 C 2.786313 3.555008 2.844002 2.944409 2.786708 13 C 3.267462 4.127607 3.531611 2.786740 2.200005 14 H 3.293971 4.109667 2.984603 3.627311 3.294582 15 H 4.127345 5.069926 4.225628 3.555305 2.597838 16 H 3.531935 4.226327 4.070989 2.844594 2.512432 6 7 8 9 10 6 H 0.000000 7 H 2.437241 0.000000 8 H 3.058743 1.810904 0.000000 9 C 3.294027 4.127349 3.531918 0.000000 10 H 4.109702 5.069921 4.226302 1.074395 0.000000 11 H 2.984757 4.225685 4.071023 1.072979 1.811053 12 C 3.627349 3.555290 2.844518 1.381412 2.132622 13 C 3.294645 2.597853 2.512388 2.416075 3.382773 14 H 4.467774 4.110291 2.985451 2.113368 2.437380 15 H 4.110335 2.751847 2.645496 3.382658 4.258390 16 H 2.985571 2.645566 3.173098 2.704233 3.760340 11 12 13 14 15 11 H 0.000000 12 C 2.128733 0.000000 13 C 2.704279 1.381335 0.000000 14 H 3.058861 1.075988 2.113314 0.000000 15 H 3.760286 2.132444 1.074255 2.437242 0.000000 16 H 2.550330 2.128602 1.072911 3.058737 1.810909 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 -1.070037 -1.208013 0.253823 2 1 0 -1.358110 -2.129324 -0.217893 3 1 0 -0.894650 -1.274975 1.310253 4 6 0 -1.440324 -0.000054 -0.304774 5 6 0 -1.070391 1.208074 0.253495 6 1 0 -1.804106 -0.000248 -1.317400 7 1 0 -1.358466 2.129073 -0.218519 8 1 0 -0.895169 1.275384 1.309861 9 6 0 1.070051 -1.208001 -0.253836 10 1 0 1.358109 -2.129315 0.217893 11 1 0 0.894747 -1.274969 -1.310277 12 6 0 1.440295 -0.000050 0.304797 13 6 0 1.070397 1.208073 -0.253504 14 1 0 1.804025 -0.000237 1.317442 15 1 0 1.358455 2.129076 0.218515 16 1 0 0.895227 1.275361 -1.309878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614676 3.6643111 2.3301513 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 227.7201607166 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) = -231.615196334 A.U. after 8 cycles Convg = 0.4292D-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 0.011003077 -0.000039173 -0.002620341 2 1 0.000030023 0.000083173 0.000047201 3 1 -0.000026071 0.000005629 -0.000054267 4 6 -0.000002174 0.000031057 0.000062420 5 6 0.010907886 -0.000082656 -0.002597544 6 1 0.000017493 -0.000000797 -0.000005558 7 1 0.000019288 0.000006123 -0.000002391 8 1 0.000003870 -0.000002917 -0.000009347 9 6 -0.011000085 -0.000046266 0.002626586 10 1 -0.000030757 0.000084822 -0.000047964 11 1 0.000022065 0.000007613 0.000052556 12 6 0.000006715 0.000034670 -0.000067906 13 6 -0.010907365 -0.000084195 0.002602270 14 1 -0.000018270 -0.000001921 0.000005308 15 1 -0.000019696 0.000006411 0.000001566 16 1 -0.000005999 -0.000001573 0.000007411 ------------------------------------------------------------------- Cartesian Forces: Max 0.011003077 RMS 0.003251166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002310819 RMS 0.000458627 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 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 -1.070298 -1.208028 0.253851 2 1 0 -1.358229 -2.129248 -0.217814 3 1 0 -0.894776 -1.274958 1.310193 4 6 0 -1.440325 -0.000131 -0.304774 5 6 0 -1.070131 1.208053 0.253468 6 1 0 -1.804108 -0.000317 -1.317400 7 1 0 -1.358348 2.129145 -0.218598 8 1 0 -0.895038 1.275416 1.309919 9 6 0 1.070333 -1.208003 -0.253863 10 1 0 1.358265 -2.129219 0.217813 11 1 0 0.894901 -1.274922 -1.310219 12 6 0 1.440294 -0.000101 0.304797 13 6 0 1.070114 1.208078 -0.253475 14 1 0 1.804024 -0.000273 1.317442 15 1 0 1.358298 2.129176 0.218594 16 1 0 0.895078 1.275394 -1.309937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074253 0.000000 3 H 1.072914 1.810913 0.000000 4 C 1.381303 2.132474 2.128598 0.000000 5 C 2.416081 3.382704 2.704212 1.381443 0.000000 6 H 2.113261 2.437262 3.058732 1.075987 2.113411 7 H 3.382736 4.258393 3.760322 2.132595 1.074396 8 H 2.704346 3.760352 2.550374 2.128753 1.072979 9 C 2.200018 2.597674 2.512451 2.786567 3.267460 10 H 2.597654 2.751201 2.645609 3.555027 4.127439 11 H 2.512529 2.645717 3.173249 2.844169 3.531520 12 C 2.786531 3.555014 2.844053 2.944409 2.786486 13 C 3.267462 4.127453 3.531475 2.786522 2.199464 14 H 3.294180 4.109670 2.984693 3.627311 3.294367 15 H 4.127499 5.069926 4.225643 3.555299 2.597489 16 H 3.532070 4.226312 4.070989 2.844543 2.512134 6 7 8 9 10 6 H 0.000000 7 H 2.437350 0.000000 8 H 3.058873 1.811042 0.000000 9 C 3.294242 4.127505 3.532062 0.000000 10 H 4.109708 5.069921 4.226299 1.074254 0.000000 11 H 2.984849 4.225688 4.071023 1.072913 1.810915 12 C 3.627350 3.555282 2.844466 1.381304 2.132472 13 C 3.294435 2.597501 2.512082 2.416080 3.382704 14 H 4.467774 4.110284 2.985360 2.113270 2.437271 15 H 4.110331 2.751600 2.645263 3.382736 4.258395 16 H 2.985481 2.645344 3.173036 2.704305 3.760312 11 12 13 14 15 11 H 0.000000 12 C 2.128591 0.000000 13 C 2.704199 1.381447 0.000000 14 H 3.058731 1.075988 2.113413 0.000000 15 H 3.760304 2.132598 1.074394 2.437354 0.000000 16 H 2.550316 2.128734 1.072977 3.058860 1.811056 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 1.070309 -1.208005 -0.253851 2 1 0 1.358248 -2.129223 0.217814 3 1 0 0.894787 -1.274937 -1.310193 4 6 0 1.440325 -0.000105 0.304774 5 6 0 1.070120 1.208075 -0.253468 6 1 0 1.804108 -0.000287 1.317400 7 1 0 1.358329 2.129170 0.218599 8 1 0 0.895026 1.275437 -1.309918 9 6 0 -1.070323 -1.207999 0.253864 10 1 0 -1.358246 -2.129218 -0.217813 11 1 0 -0.894890 -1.274917 1.310220 12 6 0 -1.440294 -0.000101 -0.304796 13 6 0 -1.070125 1.208081 0.253476 14 1 0 -1.804024 -0.000277 -1.317441 15 1 0 -1.358317 2.129177 -0.218594 16 1 0 -0.895090 1.275398 1.309937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614674 3.6643111 2.3301513 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 227.7201589705 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) = -231.615196348 A.U. after 12 cycles Convg = 0.7797D-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 0.010902521 0.000076283 -0.002606911 2 1 0.000008617 -0.000002587 -0.000003396 3 1 0.000001596 0.000001804 -0.000010978 4 6 -0.000002126 -0.000032924 0.000063294 5 6 0.011008272 0.000041630 -0.002613307 6 1 0.000017472 0.000006456 -0.000005357 7 1 0.000041205 -0.000080935 0.000048411 8 1 -0.000024149 -0.000009287 -0.000051541 9 6 -0.010899668 0.000077993 0.002610896 10 1 -0.000008884 -0.000002200 0.000002783 11 1 -0.000005942 0.000001265 0.000010337 12 6 0.000006742 -0.000029333 -0.000067083 13 6 -0.011007906 0.000031308 0.002615717 14 1 -0.000018286 0.000005330 0.000005508 15 1 -0.000041139 -0.000079383 -0.000049083 16 1 0.000021674 -0.000005419 0.000050710 ------------------------------------------------------------------- Cartesian Forces: Max 0.011008272 RMS 0.003251159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313489 RMS 0.000458624 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 --- -0.02326 0.00453 0.01791 0.01863 0.02070 Eigenvalues --- 0.02534 0.03354 0.03814 0.03853 0.03917 Eigenvalues --- 0.04144 0.04219 0.04425 0.04911 0.04929 Eigenvalues --- 0.05010 0.05096 0.05631 0.05877 0.06214 Eigenvalues --- 0.06551 0.06582 0.06710 0.09454 0.10019 Eigenvalues --- 0.10141 0.10420 0.12326 0.25412 0.25479 Eigenvalues --- 0.25758 0.26710 0.27795 0.28260 0.28827 Eigenvalues --- 0.28830 0.32190 0.32759 0.33114 0.33525 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31181 0.31168 -0.23750 0.23732 -0.23703 R8 R25 R6 R22 R9 1 0.23685 -0.16377 0.16366 -0.16075 0.16062 RFO step: Lambda0=1.017948704D-09 Lambda=-4.99543364D-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)= 0.00853584 RMS(Int)= 0.00010914 Iteration 2 RMS(Cart)= 0.00007562 RMS(Int)= 0.00007481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00058 0.00000 0.00065 0.00060 2.03064 R2 2.02749 0.00039 0.00000 0.00083 0.00085 2.02834 R3 2.61025 0.00062 0.00000 0.00300 0.00288 2.61313 R4 4.15743 -0.00232 0.00000 -0.10198 -0.10199 4.05545 R5 4.90883 -0.00138 0.00000 -0.07396 -0.07393 4.83489 R6 4.74796 -0.00114 0.00000 -0.05972 -0.05973 4.68822 R7 5.26587 -0.00134 0.00000 -0.07028 -0.07023 5.19564 R8 4.90886 -0.00136 0.00000 -0.07370 -0.07367 4.83520 R9 4.74781 -0.00111 0.00000 -0.05874 -0.05874 4.68907 R10 5.37456 -0.00056 0.00000 -0.03452 -0.03451 5.34005 R11 2.61031 0.00061 0.00000 0.00281 0.00269 2.61300 R12 2.03332 0.00000 0.00000 -0.00124 -0.00124 2.03208 R13 5.26594 -0.00137 0.00000 -0.07079 -0.07075 5.19519 R14 5.37478 -0.00056 0.00000 -0.03522 -0.03522 5.33956 R15 5.26627 -0.00134 0.00000 -0.07024 -0.07019 5.19608 R16 5.37558 -0.00056 0.00000 -0.03447 -0.03447 5.34111 R17 2.03005 0.00059 0.00000 0.00068 0.00064 2.03069 R18 2.02749 0.00039 0.00000 0.00086 0.00087 2.02836 R19 5.26621 -0.00137 0.00000 -0.07075 -0.07070 5.19551 R20 4.15741 -0.00232 0.00000 -0.10188 -0.10188 4.05553 R21 4.90917 -0.00137 0.00000 -0.07364 -0.07361 4.83557 R22 4.74777 -0.00111 0.00000 -0.05861 -0.05861 4.68917 R23 4.90920 -0.00138 0.00000 -0.07390 -0.07387 4.83533 R24 5.37544 -0.00056 0.00000 -0.03515 -0.03515 5.34029 R25 4.74769 -0.00114 0.00000 -0.05957 -0.05958 4.68811 R26 2.03005 0.00059 0.00000 0.00068 0.00063 2.03068 R27 2.02749 0.00039 0.00000 0.00086 0.00087 2.02836 R28 2.61025 0.00061 0.00000 0.00277 0.00265 2.61290 R29 2.61031 0.00062 0.00000 0.00303 0.00291 2.61323 R30 2.03332 0.00000 0.00000 -0.00124 -0.00124 2.03208 R31 2.03005 0.00058 0.00000 0.00065 0.00060 2.03065 R32 2.02748 0.00039 0.00000 0.00084 0.00086 2.02834 A1 2.00715 -0.00010 0.00000 -0.00643 -0.00679 2.00036 A2 2.09499 -0.00019 0.00000 -0.00799 -0.00812 2.08687 A3 1.51113 0.00015 0.00000 0.00919 0.00917 1.52030 A4 1.48416 0.00009 0.00000 0.00483 0.00482 1.48897 A5 2.24109 0.00052 0.00000 0.01842 0.01850 2.25959 A6 2.09041 -0.00009 0.00000 -0.00240 -0.00270 2.08772 A7 1.40866 0.00027 0.00000 0.01212 0.01210 1.42075 A8 2.07517 0.00063 0.00000 0.02365 0.02368 2.09885 A9 2.15915 0.00037 0.00000 0.01405 0.01412 2.17326 A10 1.44017 0.00000 0.00000 0.00305 0.00302 1.44318 A11 0.72376 0.00035 0.00000 0.00917 0.00919 0.73295 A12 0.81157 0.00040 0.00000 0.01082 0.01090 0.82248 A13 0.82058 0.00041 0.00000 0.01193 0.01200 0.83258 A14 2.12893 -0.00014 0.00000 -0.00485 -0.00500 2.12393 A15 2.06124 0.00002 0.00000 0.00005 0.00003 2.06127 A16 1.70143 0.00000 0.00000 -0.00304 -0.00301 1.69842 A17 1.89123 0.00001 0.00000 -0.00353 -0.00358 1.88765 A18 2.06128 0.00003 0.00000 -0.00002 -0.00004 2.06123 A19 1.70155 -0.00001 0.00000 -0.00325 -0.00322 1.69833 A20 1.89119 0.00002 0.00000 -0.00335 -0.00339 1.88780 A21 1.89834 0.00005 0.00000 0.00123 0.00122 1.89957 A22 1.51559 -0.00008 0.00000 -0.00240 -0.00238 1.51321 A23 1.89862 0.00005 0.00000 0.00112 0.00111 1.89973 A24 1.51590 -0.00008 0.00000 -0.00244 -0.00242 1.51348 A25 0.89671 0.00044 0.00000 0.01266 0.01275 0.90946 A26 1.00158 0.00042 0.00000 0.01194 0.01196 1.01354 A27 1.00162 0.00044 0.00000 0.01229 0.01233 1.01395 A28 0.92968 0.00034 0.00000 0.00962 0.00961 0.93928 A29 2.09489 -0.00020 0.00000 -0.00808 -0.00821 2.08668 A30 2.09038 -0.00002 0.00000 -0.00140 -0.00166 2.08873 A31 1.44004 0.00001 0.00000 0.00324 0.00321 1.44325 A32 2.15924 0.00038 0.00000 0.01429 0.01436 2.17360 A33 2.00713 -0.00015 0.00000 -0.00719 -0.00755 1.99958 A34 2.24125 0.00051 0.00000 0.01837 0.01845 2.25970 A35 1.51160 0.00014 0.00000 0.00904 0.00902 1.52061 A36 1.48410 0.00010 0.00000 0.00506 0.00506 1.48915 A37 1.40839 0.00024 0.00000 0.01134 0.01129 1.41968 A38 2.07509 0.00062 0.00000 0.02300 0.02299 2.09809 A39 0.81150 0.00041 0.00000 0.01091 0.01100 0.82250 A40 0.82056 0.00039 0.00000 0.01171 0.01177 0.83233 A41 0.72374 0.00035 0.00000 0.00923 0.00926 0.73300 A42 0.72376 0.00035 0.00000 0.00925 0.00927 0.73304 A43 0.81156 0.00041 0.00000 0.01091 0.01100 0.82256 A44 1.51111 0.00014 0.00000 0.00905 0.00903 1.52014 A45 1.40875 0.00024 0.00000 0.01130 0.01126 1.42000 A46 2.15911 0.00038 0.00000 0.01433 0.01440 2.17351 A47 0.82058 0.00039 0.00000 0.01171 0.01177 0.83236 A48 1.48412 0.00010 0.00000 0.00507 0.00506 1.48918 A49 2.07527 0.00061 0.00000 0.02298 0.02298 2.09825 A50 2.24106 0.00051 0.00000 0.01838 0.01846 2.25952 A51 1.44014 0.00001 0.00000 0.00326 0.00324 1.44338 A52 2.00715 -0.00015 0.00000 -0.00718 -0.00754 1.99961 A53 2.09499 -0.00020 0.00000 -0.00807 -0.00821 2.08678 A54 2.09040 -0.00002 0.00000 -0.00141 -0.00167 2.08873 A55 0.89672 0.00044 0.00000 0.01266 0.01275 0.90947 A56 1.00161 0.00044 0.00000 0.01229 0.01233 1.01394 A57 1.70158 0.00000 0.00000 -0.00303 -0.00300 1.69857 A58 1.89831 0.00005 0.00000 0.00114 0.00114 1.89945 A59 1.00165 0.00041 0.00000 0.01193 0.01196 1.01361 A60 0.92973 0.00034 0.00000 0.00962 0.00960 0.93933 A61 1.89125 0.00001 0.00000 -0.00351 -0.00356 1.88769 A62 1.51554 -0.00008 0.00000 -0.00243 -0.00240 1.51314 A63 1.70146 -0.00001 0.00000 -0.00326 -0.00323 1.69823 A64 1.89858 0.00005 0.00000 0.00121 0.00120 1.89978 A65 1.89128 0.00002 0.00000 -0.00338 -0.00341 1.88787 A66 1.51586 -0.00008 0.00000 -0.00242 -0.00240 1.51346 A67 2.12892 -0.00014 0.00000 -0.00485 -0.00500 2.12392 A68 2.06125 0.00003 0.00000 -0.00002 -0.00004 2.06121 A69 2.06128 0.00002 0.00000 0.00005 0.00002 2.06130 A70 0.81150 0.00040 0.00000 0.01082 0.01090 0.82240 A71 0.82056 0.00041 0.00000 0.01193 0.01200 0.83256 A72 1.44001 0.00000 0.00000 0.00303 0.00300 1.44301 A73 2.24122 0.00051 0.00000 0.01840 0.01848 2.25970 A74 0.72374 0.00035 0.00000 0.00915 0.00918 0.73292 A75 2.15920 0.00037 0.00000 0.01401 0.01408 2.17328 A76 1.51158 0.00015 0.00000 0.00917 0.00915 1.52073 A77 1.40844 0.00027 0.00000 0.01214 0.01212 1.42057 A78 1.48407 0.00009 0.00000 0.00482 0.00481 1.48888 A79 2.07515 0.00063 0.00000 0.02366 0.02368 2.09883 A80 2.09489 -0.00019 0.00000 -0.00799 -0.00812 2.08677 A81 2.09038 -0.00008 0.00000 -0.00240 -0.00268 2.08769 A82 2.00714 -0.00010 0.00000 -0.00644 -0.00679 2.00035 D1 -3.11946 -0.00011 0.00000 -0.00183 -0.00180 -3.12125 D2 -0.25109 -0.00048 0.00000 -0.02211 -0.02207 -0.27315 D3 -2.27559 -0.00056 0.00000 -0.02148 -0.02144 -2.29703 D4 -1.93379 -0.00040 0.00000 -0.01717 -0.01713 -1.95091 D5 0.48864 0.00082 0.00000 0.04055 0.04050 0.52914 D6 -2.92618 0.00045 0.00000 0.02027 0.02023 -2.90594 D7 1.33251 0.00037 0.00000 0.02090 0.02086 1.35337 D8 1.67431 0.00053 0.00000 0.02521 0.02518 1.69948 D9 -1.24091 0.00026 0.00000 0.01598 0.01594 -1.22497 D10 1.62746 -0.00012 0.00000 -0.00430 -0.00433 1.62313 D11 -0.39704 -0.00019 0.00000 -0.00367 -0.00370 -0.40075 D12 -0.05524 -0.00004 0.00000 0.00063 0.00061 -0.05463 D13 -0.84400 0.00045 0.00000 0.01966 0.01966 -0.82434 D14 2.02437 0.00008 0.00000 -0.00062 -0.00061 2.02376 D15 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D16 0.34167 0.00016 0.00000 0.00432 0.00433 0.34600 D17 2.55517 -0.00014 0.00000 -0.00589 -0.00596 2.54922 D18 3.00998 -0.00011 0.00000 -0.00518 -0.00525 3.00473 D19 2.14155 -0.00007 0.00000 -0.00150 -0.00152 2.14003 D20 -1.99270 -0.00002 0.00000 -0.00250 -0.00253 -1.99523 D21 0.41388 -0.00007 0.00000 -0.00442 -0.00447 0.40941 D22 0.86869 -0.00004 0.00000 -0.00371 -0.00376 0.86493 D23 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D24 2.14920 0.00005 0.00000 -0.00103 -0.00105 2.14815 D25 3.09617 0.00001 0.00000 0.00095 0.00093 3.09709 D26 -2.73221 0.00004 0.00000 0.00166 0.00164 -2.73058 D27 2.68254 0.00008 0.00000 0.00534 0.00537 2.68791 D28 -1.45170 0.00013 0.00000 0.00433 0.00435 -1.44735 D29 2.08122 -0.00007 0.00000 -0.00060 -0.00063 2.08060 D30 2.53603 -0.00004 0.00000 0.00011 0.00008 2.53611 D31 1.66760 0.00000 0.00000 0.00379 0.00381 1.67142 D32 -2.46664 0.00005 0.00000 0.00278 0.00279 -2.46385 D33 2.01865 0.00007 0.00000 -0.00015 -0.00008 2.01856 D34 3.11948 0.00011 0.00000 0.00194 0.00191 3.12138 D35 -0.48896 -0.00082 0.00000 -0.04020 -0.04017 -0.52913 D36 0.84394 -0.00045 0.00000 -0.01959 -0.01958 0.82436 D37 1.24026 -0.00024 0.00000 -0.01577 -0.01573 1.22453 D38 0.25111 0.00048 0.00000 0.02221 0.02217 0.27328 D39 2.92586 -0.00045 0.00000 -0.01993 -0.01991 2.90596 D40 -2.02442 -0.00007 0.00000 0.00068 0.00067 -2.02375 D41 -1.62810 0.00013 0.00000 0.00450 0.00453 -1.62357 D42 2.27538 0.00055 0.00000 0.02155 0.02151 2.29688 D43 -1.33306 -0.00038 0.00000 -0.02059 -0.02057 -1.35363 D44 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D45 0.39616 0.00021 0.00000 0.00383 0.00387 0.40003 D46 1.93343 0.00041 0.00000 0.01740 0.01735 1.95078 D47 -1.67501 -0.00052 0.00000 -0.02474 -0.02472 -1.69973 D48 -0.34211 -0.00014 0.00000 -0.00413 -0.00414 -0.34625 D49 0.05421 0.00006 0.00000 -0.00031 -0.00028 0.05393 D50 2.68258 0.00008 0.00000 0.00534 0.00537 2.68795 D51 1.66763 -0.00002 0.00000 0.00360 0.00362 1.67125 D52 2.14157 -0.00008 0.00000 -0.00143 -0.00145 2.14012 D53 0.00032 0.00000 0.00000 -0.00003 -0.00003 0.00028 D54 -1.45167 0.00013 0.00000 0.00419 0.00420 -1.44747 D55 -2.46662 0.00003 0.00000 0.00244 0.00246 -2.46417 D56 -1.99268 -0.00002 0.00000 -0.00259 -0.00262 -1.99530 D57 2.14925 0.00005 0.00000 -0.00119 -0.00120 2.14805 D58 3.09618 0.00001 0.00000 0.00098 0.00096 3.09713 D59 2.08122 -0.00009 0.00000 -0.00076 -0.00079 2.08044 D60 2.55517 -0.00015 0.00000 -0.00580 -0.00586 2.54930 D61 0.41391 -0.00007 0.00000 -0.00440 -0.00444 0.40947 D62 -2.73220 0.00005 0.00000 0.00181 0.00178 -2.73041 D63 2.53603 -0.00005 0.00000 0.00006 0.00004 2.53607 D64 3.00998 -0.00011 0.00000 -0.00497 -0.00504 3.00494 D65 0.86872 -0.00003 0.00000 -0.00357 -0.00362 0.86511 D66 0.94672 -0.00033 0.00000 -0.01097 -0.01115 0.93557 D67 -2.68271 -0.00008 0.00000 -0.00534 -0.00537 -2.68808 D68 -1.66775 0.00000 0.00000 -0.00381 -0.00383 -1.67159 D69 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D70 -2.14082 0.00007 0.00000 0.00147 0.00149 -2.13933 D71 1.45153 -0.00013 0.00000 -0.00433 -0.00434 1.44719 D72 2.46649 -0.00005 0.00000 -0.00279 -0.00281 2.46369 D73 -2.14868 -0.00005 0.00000 0.00099 0.00100 -2.14768 D74 1.99343 0.00002 0.00000 0.00248 0.00252 1.99595 D75 -3.09688 -0.00001 0.00000 -0.00088 -0.00086 -3.09775 D76 -2.08192 0.00008 0.00000 0.00065 0.00067 -2.08125 D77 -0.41391 0.00007 0.00000 0.00443 0.00447 -0.40944 D78 -2.55498 0.00014 0.00000 0.00592 0.00599 -2.54899 D79 2.73145 -0.00004 0.00000 -0.00161 -0.00158 2.72987 D80 -2.53677 0.00004 0.00000 -0.00007 -0.00005 -2.53682 D81 -0.86876 0.00004 0.00000 0.00370 0.00376 -0.86501 D82 -3.00984 0.00011 0.00000 0.00520 0.00527 -3.00456 D83 -0.41388 0.00007 0.00000 0.00440 0.00445 -0.40943 D84 -0.86873 0.00003 0.00000 0.00356 0.00361 -0.86512 D85 0.00032 0.00000 0.00000 -0.00003 -0.00003 0.00028 D86 -2.14864 -0.00005 0.00000 0.00114 0.00115 -2.14749 D87 -2.55498 0.00015 0.00000 0.00583 0.00590 -2.54908 D88 -3.00983 0.00011 0.00000 0.00499 0.00506 -3.00477 D89 -2.14079 0.00007 0.00000 0.00140 0.00142 -2.13937 D90 1.99344 0.00002 0.00000 0.00257 0.00260 1.99604 D91 -3.09687 -0.00001 0.00000 -0.00092 -0.00090 -3.09776 D92 2.73147 -0.00005 0.00000 -0.00176 -0.00173 2.72973 D93 -2.68268 -0.00008 0.00000 -0.00535 -0.00537 -2.68805 D94 1.45156 -0.00013 0.00000 -0.00418 -0.00419 1.44736 D95 -2.08191 0.00009 0.00000 0.00081 0.00083 -2.08108 D96 -2.53676 0.00005 0.00000 -0.00003 -0.00001 -2.53677 D97 -1.66772 0.00002 0.00000 -0.00362 -0.00365 -1.67137 D98 2.46651 -0.00003 0.00000 -0.00246 -0.00247 2.46405 D99 2.01807 0.00007 0.00000 -0.00013 -0.00007 2.01800 D100 0.94727 -0.00033 0.00000 -0.01100 -0.01117 0.93609 D101 -0.39708 -0.00020 0.00000 -0.00378 -0.00382 -0.40089 D102 -0.05528 -0.00006 0.00000 0.00037 0.00034 -0.05494 D103 -1.24099 0.00024 0.00000 0.01580 0.01575 -1.22524 D104 1.62740 -0.00013 0.00000 -0.00448 -0.00451 1.62289 D105 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D106 0.34164 0.00014 0.00000 0.00416 0.00417 0.34581 D107 -0.84407 0.00045 0.00000 0.01959 0.01958 -0.82449 D108 2.02432 0.00007 0.00000 -0.00069 -0.00068 2.02364 D109 -2.27556 -0.00055 0.00000 -0.02156 -0.02152 -2.29708 D110 -1.93376 -0.00041 0.00000 -0.01741 -0.01736 -1.95112 D111 -3.11948 -0.00011 0.00000 -0.00198 -0.00195 -3.12142 D112 -0.25108 -0.00048 0.00000 -0.02226 -0.02221 -0.27329 D113 1.33256 0.00038 0.00000 0.02062 0.02059 1.35316 D114 1.67436 0.00052 0.00000 0.02477 0.02475 1.69911 D115 0.48865 0.00082 0.00000 0.04020 0.04016 0.52881 D116 -2.92615 0.00045 0.00000 0.01992 0.01990 -2.90625 D117 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D118 0.39619 0.00019 0.00000 0.00372 0.00375 0.39994 D119 2.27536 0.00056 0.00000 0.02147 0.02143 2.29679 D120 -1.33308 -0.00037 0.00000 -0.02087 -0.02083 -1.35390 D121 -0.34208 -0.00016 0.00000 -0.00429 -0.00430 -0.34638 D122 0.05424 0.00004 0.00000 -0.00058 -0.00056 0.05368 D123 1.93341 0.00040 0.00000 0.01716 0.01712 1.95053 D124 -1.67503 -0.00053 0.00000 -0.02517 -0.02514 -1.70017 D125 0.84402 -0.00045 0.00000 -0.01968 -0.01967 0.82435 D126 1.24034 -0.00026 0.00000 -0.01597 -0.01593 1.22441 D127 3.11951 0.00010 0.00000 0.00178 0.00175 3.12126 D128 -0.48893 -0.00082 0.00000 -0.04055 -0.04050 -0.52943 D129 -2.02437 -0.00008 0.00000 0.00061 0.00061 -2.02376 D130 -1.62805 0.00012 0.00000 0.00432 0.00435 -1.62370 D131 0.25112 0.00048 0.00000 0.02207 0.02203 0.27315 D132 2.92587 -0.00045 0.00000 -0.02026 -0.02023 2.90564 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050815 0.001800 NO RMS Displacement 0.008532 0.001200 NO Predicted change in Energy=-2.042739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043431 -1.207762 0.250182 2 1 0 -1.344394 -2.126110 -0.219668 3 1 0 -0.885095 -1.278526 1.309431 4 6 0 -1.425926 -0.000191 -0.304460 5 6 0 -1.043533 1.207431 0.249974 6 1 0 -1.790315 -0.000259 -1.316171 7 1 0 -1.344764 2.125605 -0.220099 8 1 0 -0.884930 1.279409 1.309110 9 6 0 1.043445 -1.207356 -0.250299 10 1 0 1.344532 -2.125742 0.219442 11 1 0 0.884628 -1.278952 -1.309430 12 6 0 1.425899 0.000026 0.304480 13 6 0 1.043540 1.207830 -0.249877 14 1 0 1.790236 -0.000251 1.316210 15 1 0 1.344612 2.125970 0.220322 16 1 0 0.885550 1.278941 -1.309153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074570 0.000000 3 H 1.073354 1.807623 0.000000 4 C 1.382808 2.129171 2.128681 0.000000 5 C 2.415192 3.379878 2.706942 1.382740 0.000000 6 H 2.114086 2.433188 3.057315 1.075332 2.114003 7 H 3.379837 4.251715 3.760168 2.129016 1.074594 8 H 2.707853 3.761094 2.557935 2.129239 1.073362 9 C 2.146051 2.558676 2.481349 2.749177 3.230626 10 H 2.558516 2.724544 2.622421 3.530989 4.100467 11 H 2.480901 2.621792 3.160752 2.825572 3.511644 12 C 2.749417 3.531248 2.825830 2.916113 2.749343 13 C 3.231190 4.101011 3.511843 2.749647 2.146094 14 H 3.259474 4.087066 2.965035 3.601426 3.259693 15 H 4.100903 5.050201 4.212878 3.531549 2.558873 16 H 3.512290 4.213549 4.066055 2.826395 2.481400 6 7 8 9 10 6 H 0.000000 7 H 2.432938 0.000000 8 H 3.057674 1.807201 0.000000 9 C 3.259350 4.100376 3.512035 0.000000 10 H 4.086937 5.049699 4.213423 1.074590 0.000000 11 H 2.964865 4.212818 4.066116 1.073362 1.807211 12 C 3.601464 3.531266 2.825957 1.382687 2.129024 13 C 3.259938 2.558748 2.480839 2.415186 3.379876 14 H 4.444072 4.087509 2.965484 2.113943 2.432954 15 H 4.087717 2.725200 2.621638 3.379830 4.251712 16 H 2.965916 2.622437 3.160680 2.706986 3.760204 11 12 13 14 15 11 H 0.000000 12 C 2.129193 0.000000 13 C 2.707765 1.382859 0.000000 14 H 3.057644 1.075332 2.114153 0.000000 15 H 3.761013 2.129161 1.074575 2.433180 0.000000 16 H 2.557893 2.128711 1.073351 3.057338 1.807620 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 -1.043700 -1.206680 0.254242 2 1 0 -1.347392 -2.124749 -0.214397 3 1 0 -0.881391 -1.277543 1.312884 4 6 0 -1.427079 0.001247 -0.299011 5 6 0 -1.041338 1.208511 0.253881 6 1 0 -1.795329 0.001490 -1.309323 7 1 0 -1.343426 2.126964 -0.215096 8 1 0 -0.878619 1.280390 1.312399 9 6 0 1.041249 -1.208434 -0.254206 10 1 0 1.343191 -2.127099 0.214440 11 1 0 0.878315 -1.279931 -1.312717 12 6 0 1.427050 -0.001410 0.299032 13 6 0 1.043809 1.206751 -0.253937 14 1 0 1.795249 -0.001998 1.309363 15 1 0 1.347612 2.124611 0.215050 16 1 0 0.881847 1.277959 -1.312606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682929 3.7773110 2.3750533 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 228.9794532834 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) = -231.617173411 A.U. after 12 cycles Convg = 0.4813D-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 0.007812741 -0.000270260 -0.002189150 2 1 0.000407445 -0.000317847 -0.000117779 3 1 0.000436172 0.000180761 -0.000112032 4 6 -0.000757753 -0.000067203 0.000482937 5 6 0.007851705 0.000503041 -0.002193622 6 1 -0.000122711 0.000004887 -0.000440111 7 1 0.000413361 0.000305773 -0.000148893 8 1 0.000396465 -0.000299425 -0.000105875 9 6 -0.007846974 -0.000523846 0.002190343 10 1 -0.000403182 -0.000304129 0.000149985 11 1 -0.000396780 0.000295864 0.000106950 12 6 0.000762608 0.000107439 -0.000486140 13 6 -0.007815278 0.000247488 0.002198340 14 1 0.000122112 0.000000684 0.000440046 15 1 -0.000417972 0.000319307 0.000115320 16 1 -0.000441960 -0.000182535 0.000109680 ------------------------------------------------------------------- Cartesian Forces: Max 0.007851705 RMS 0.002369170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001749200 RMS 0.000360584 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 --- -0.02321 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03323 0.03787 0.03819 0.03951 Eigenvalues --- 0.04165 0.04201 0.04438 0.04928 0.04943 Eigenvalues --- 0.04966 0.05134 0.05665 0.05906 0.06187 Eigenvalues --- 0.06625 0.06643 0.06729 0.09491 0.10112 Eigenvalues --- 0.10155 0.10463 0.12443 0.25174 0.25293 Eigenvalues --- 0.25503 0.26568 0.27520 0.28012 0.28536 Eigenvalues --- 0.28639 0.32050 0.32616 0.32927 0.33391 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31228 0.31218 -0.23722 0.23705 -0.23673 R8 R25 R6 R22 R9 1 0.23657 -0.16383 0.16373 -0.16078 0.16067 RFO step: Lambda0=2.030083272D-10 Lambda=-3.02372851D-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)= 0.00857593 RMS(Int)= 0.00010097 Iteration 2 RMS(Cart)= 0.00007242 RMS(Int)= 0.00006716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00063 0.00000 0.00133 0.00126 2.03190 R2 2.02834 0.00033 0.00000 0.00135 0.00131 2.02965 R3 2.61313 0.00075 0.00000 0.00468 0.00457 2.61769 R4 4.05545 -0.00175 0.00000 -0.10056 -0.10060 3.95485 R5 4.83489 -0.00109 0.00000 -0.07471 -0.07469 4.76021 R6 4.68822 -0.00100 0.00000 -0.06518 -0.06517 4.62306 R7 5.19564 -0.00072 0.00000 -0.06490 -0.06487 5.13078 R8 4.83520 -0.00111 0.00000 -0.07480 -0.07477 4.76043 R9 4.68907 -0.00099 0.00000 -0.06452 -0.06449 4.62458 R10 5.34005 -0.00042 0.00000 -0.03782 -0.03777 5.30228 R11 2.61300 0.00078 0.00000 0.00466 0.00455 2.61755 R12 2.03208 0.00046 0.00000 0.00069 0.00069 2.03278 R13 5.19519 -0.00072 0.00000 -0.06502 -0.06500 5.13019 R14 5.33956 -0.00044 0.00000 -0.03865 -0.03861 5.30095 R15 5.19608 -0.00072 0.00000 -0.06491 -0.06488 5.13120 R16 5.34111 -0.00042 0.00000 -0.03786 -0.03781 5.30330 R17 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R18 2.02836 0.00030 0.00000 0.00134 0.00130 2.02966 R19 5.19551 -0.00073 0.00000 -0.06501 -0.06499 5.13051 R20 4.05553 -0.00175 0.00000 -0.10049 -0.10053 3.95500 R21 4.83557 -0.00111 0.00000 -0.07479 -0.07476 4.76081 R22 4.68917 -0.00100 0.00000 -0.06444 -0.06441 4.62475 R23 4.83533 -0.00110 0.00000 -0.07470 -0.07467 4.76066 R24 5.34029 -0.00045 0.00000 -0.03865 -0.03860 5.30168 R25 4.68811 -0.00100 0.00000 -0.06508 -0.06506 4.62305 R26 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R27 2.02836 0.00030 0.00000 0.00134 0.00130 2.02966 R28 2.61290 0.00080 0.00000 0.00468 0.00457 2.61747 R29 2.61323 0.00074 0.00000 0.00466 0.00454 2.61777 R30 2.03208 0.00046 0.00000 0.00069 0.00069 2.03278 R31 2.03065 0.00063 0.00000 0.00133 0.00125 2.03191 R32 2.02834 0.00033 0.00000 0.00135 0.00131 2.02965 A1 2.00036 0.00000 0.00000 -0.00581 -0.00608 1.99428 A2 2.08687 -0.00005 0.00000 -0.00561 -0.00576 2.08111 A3 1.52030 -0.00006 0.00000 0.00585 0.00582 1.52611 A4 1.48897 0.00003 0.00000 0.00455 0.00452 1.49350 A5 2.25959 0.00032 0.00000 0.01663 0.01670 2.27629 A6 2.08772 -0.00018 0.00000 -0.00501 -0.00523 2.08249 A7 1.42075 0.00013 0.00000 0.00945 0.00942 1.43017 A8 2.09885 0.00041 0.00000 0.02069 0.02076 2.11961 A9 2.17326 0.00039 0.00000 0.01617 0.01625 2.18952 A10 1.44318 0.00001 0.00000 0.00398 0.00396 1.44714 A11 0.73295 0.00035 0.00000 0.01043 0.01050 0.74345 A12 0.82248 0.00041 0.00000 0.01177 0.01186 0.83434 A13 0.83258 0.00031 0.00000 0.01158 0.01166 0.84424 A14 2.12393 -0.00010 0.00000 -0.00470 -0.00490 2.11903 A15 2.06127 0.00000 0.00000 -0.00049 -0.00052 2.06075 A16 1.69842 -0.00001 0.00000 -0.00399 -0.00396 1.69446 A17 1.88765 -0.00003 0.00000 -0.00497 -0.00501 1.88264 A18 2.06123 0.00000 0.00000 -0.00063 -0.00066 2.06058 A19 1.69833 0.00000 0.00000 -0.00402 -0.00400 1.69433 A20 1.88780 -0.00003 0.00000 -0.00493 -0.00496 1.88284 A21 1.89957 0.00005 0.00000 0.00168 0.00167 1.90124 A22 1.51321 -0.00004 0.00000 -0.00201 -0.00200 1.51121 A23 1.89973 0.00006 0.00000 0.00158 0.00158 1.90131 A24 1.51348 -0.00004 0.00000 -0.00206 -0.00204 1.51144 A25 0.90946 0.00040 0.00000 0.01269 0.01277 0.92222 A26 1.01354 0.00036 0.00000 0.01181 0.01184 1.02538 A27 1.01395 0.00035 0.00000 0.01187 0.01191 1.02585 A28 0.93928 0.00026 0.00000 0.00888 0.00888 0.94816 A29 2.08668 -0.00006 0.00000 -0.00552 -0.00568 2.08100 A30 2.08873 -0.00020 0.00000 -0.00498 -0.00517 2.08356 A31 1.44325 0.00000 0.00000 0.00403 0.00400 1.44725 A32 2.17360 0.00039 0.00000 0.01621 0.01631 2.18990 A33 1.99958 0.00002 0.00000 -0.00578 -0.00607 1.99352 A34 2.25970 0.00031 0.00000 0.01669 0.01675 2.27645 A35 1.52061 -0.00005 0.00000 0.00586 0.00582 1.52643 A36 1.48915 0.00002 0.00000 0.00468 0.00466 1.49381 A37 1.41968 0.00014 0.00000 0.00909 0.00905 1.42873 A38 2.09809 0.00042 0.00000 0.02024 0.02029 2.11838 A39 0.82250 0.00040 0.00000 0.01176 0.01186 0.83436 A40 0.83233 0.00031 0.00000 0.01152 0.01160 0.84392 A41 0.73300 0.00035 0.00000 0.01039 0.01045 0.74344 A42 0.73304 0.00035 0.00000 0.01039 0.01045 0.74349 A43 0.82256 0.00040 0.00000 0.01177 0.01186 0.83443 A44 1.52014 -0.00005 0.00000 0.00590 0.00586 1.52600 A45 1.42000 0.00014 0.00000 0.00905 0.00901 1.42901 A46 2.17351 0.00038 0.00000 0.01624 0.01634 2.18984 A47 0.83236 0.00031 0.00000 0.01153 0.01161 0.84396 A48 1.48918 0.00002 0.00000 0.00469 0.00466 1.49385 A49 2.09825 0.00042 0.00000 0.02022 0.02027 2.11852 A50 2.25952 0.00031 0.00000 0.01672 0.01678 2.27631 A51 1.44338 0.00000 0.00000 0.00403 0.00400 1.44738 A52 1.99961 0.00002 0.00000 -0.00579 -0.00607 1.99354 A53 2.08678 -0.00005 0.00000 -0.00553 -0.00569 2.08109 A54 2.08873 -0.00020 0.00000 -0.00498 -0.00517 2.08356 A55 0.90947 0.00040 0.00000 0.01269 0.01276 0.92223 A56 1.01394 0.00035 0.00000 0.01186 0.01190 1.02585 A57 1.69857 -0.00001 0.00000 -0.00398 -0.00396 1.69462 A58 1.89945 0.00006 0.00000 0.00161 0.00161 1.90105 A59 1.01361 0.00036 0.00000 0.01181 0.01183 1.02545 A60 0.93933 0.00026 0.00000 0.00888 0.00887 0.94820 A61 1.88769 -0.00003 0.00000 -0.00495 -0.00499 1.88270 A62 1.51314 -0.00004 0.00000 -0.00203 -0.00201 1.51112 A63 1.69823 0.00000 0.00000 -0.00403 -0.00401 1.69422 A64 1.89978 0.00005 0.00000 0.00165 0.00164 1.90143 A65 1.88787 -0.00003 0.00000 -0.00496 -0.00499 1.88287 A66 1.51346 -0.00004 0.00000 -0.00204 -0.00203 1.51143 A67 2.12392 -0.00010 0.00000 -0.00470 -0.00490 2.11903 A68 2.06121 0.00000 0.00000 -0.00062 -0.00064 2.06057 A69 2.06130 0.00000 0.00000 -0.00052 -0.00054 2.06076 A70 0.82240 0.00040 0.00000 0.01176 0.01185 0.83425 A71 0.83256 0.00031 0.00000 0.01157 0.01165 0.84420 A72 1.44301 0.00001 0.00000 0.00399 0.00396 1.44697 A73 2.25970 0.00031 0.00000 0.01660 0.01667 2.27638 A74 0.73292 0.00035 0.00000 0.01043 0.01049 0.74340 A75 2.17328 0.00040 0.00000 0.01614 0.01623 2.18951 A76 1.52073 -0.00006 0.00000 0.00582 0.00578 1.52651 A77 1.42057 0.00013 0.00000 0.00947 0.00944 1.43001 A78 1.48888 0.00003 0.00000 0.00455 0.00452 1.49340 A79 2.09883 0.00041 0.00000 0.02069 0.02076 2.11959 A80 2.08677 -0.00006 0.00000 -0.00560 -0.00575 2.08101 A81 2.08769 -0.00017 0.00000 -0.00501 -0.00523 2.08246 A82 2.00035 0.00000 0.00000 -0.00581 -0.00608 1.99427 D1 -3.12125 0.00008 0.00000 0.00128 0.00128 -3.11997 D2 -0.27315 -0.00030 0.00000 -0.02151 -0.02148 -0.29464 D3 -2.29703 -0.00036 0.00000 -0.02060 -0.02058 -2.31761 D4 -1.95091 -0.00023 0.00000 -0.01601 -0.01598 -1.96690 D5 0.52914 0.00059 0.00000 0.03882 0.03874 0.56789 D6 -2.90594 0.00021 0.00000 0.01603 0.01598 -2.88997 D7 1.35337 0.00014 0.00000 0.01694 0.01688 1.37025 D8 1.69948 0.00028 0.00000 0.02153 0.02148 1.72096 D9 -1.22497 0.00027 0.00000 0.01818 0.01815 -1.20682 D10 1.62313 -0.00011 0.00000 -0.00461 -0.00462 1.61851 D11 -0.40075 -0.00017 0.00000 -0.00370 -0.00371 -0.40446 D12 -0.05463 -0.00004 0.00000 0.00089 0.00088 -0.05375 D13 -0.82434 0.00044 0.00000 0.02189 0.02188 -0.80246 D14 2.02376 0.00006 0.00000 -0.00090 -0.00089 2.02287 D15 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D16 0.34600 0.00013 0.00000 0.00460 0.00461 0.35061 D17 2.54922 -0.00005 0.00000 -0.00338 -0.00342 2.54579 D18 3.00473 -0.00003 0.00000 -0.00228 -0.00232 3.00241 D19 2.14003 0.00005 0.00000 0.00220 0.00221 2.14224 D20 -1.99523 0.00007 0.00000 0.00027 0.00027 -1.99497 D21 0.40941 -0.00010 0.00000 -0.00561 -0.00566 0.40375 D22 0.86493 -0.00008 0.00000 -0.00451 -0.00456 0.86037 D23 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D24 2.14815 0.00002 0.00000 -0.00196 -0.00197 2.14618 D25 3.09709 0.00002 0.00000 0.00087 0.00087 3.09796 D26 -2.73058 0.00004 0.00000 0.00197 0.00198 -2.72860 D27 2.68791 0.00011 0.00000 0.00645 0.00650 2.69442 D28 -1.44735 0.00013 0.00000 0.00452 0.00456 -1.44279 D29 2.08060 -0.00012 0.00000 -0.00233 -0.00236 2.07824 D30 2.53611 -0.00010 0.00000 -0.00123 -0.00125 2.53486 D31 1.67142 -0.00003 0.00000 0.00325 0.00328 1.67469 D32 -2.46385 -0.00001 0.00000 0.00132 0.00133 -2.46252 D33 2.01856 0.00013 0.00000 0.00172 0.00177 2.02033 D34 3.12138 -0.00009 0.00000 -0.00115 -0.00115 3.12024 D35 -0.52913 -0.00058 0.00000 -0.03840 -0.03832 -0.56745 D36 0.82436 -0.00044 0.00000 -0.02188 -0.02186 0.80250 D37 1.22453 -0.00027 0.00000 -0.01818 -0.01814 1.20639 D38 0.27328 0.00029 0.00000 0.02162 0.02159 0.29487 D39 2.90596 -0.00021 0.00000 -0.01563 -0.01558 2.89037 D40 -2.02375 -0.00006 0.00000 0.00089 0.00088 -2.02286 D41 -1.62357 0.00010 0.00000 0.00459 0.00460 -1.61898 D42 2.29688 0.00036 0.00000 0.02074 0.02073 2.31761 D43 -1.35363 -0.00014 0.00000 -0.01651 -0.01645 -1.37008 D44 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00013 D45 0.40003 0.00017 0.00000 0.00371 0.00373 0.40376 D46 1.95078 0.00022 0.00000 0.01615 0.01612 1.96690 D47 -1.69973 -0.00027 0.00000 -0.02110 -0.02106 -1.72079 D48 -0.34625 -0.00013 0.00000 -0.00458 -0.00459 -0.35083 D49 0.05393 0.00004 0.00000 -0.00089 -0.00088 0.05305 D50 2.68795 0.00012 0.00000 0.00653 0.00658 2.69453 D51 1.67125 -0.00003 0.00000 0.00337 0.00339 1.67464 D52 2.14012 0.00004 0.00000 0.00238 0.00239 2.14250 D53 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00025 D54 -1.44747 0.00013 0.00000 0.00447 0.00451 -1.44296 D55 -2.46417 -0.00001 0.00000 0.00131 0.00132 -2.46285 D56 -1.99530 0.00006 0.00000 0.00032 0.00032 -1.99499 D57 2.14805 0.00002 0.00000 -0.00209 -0.00211 2.14595 D58 3.09713 0.00001 0.00000 0.00095 0.00095 3.09808 D59 2.08044 -0.00013 0.00000 -0.00221 -0.00224 2.07819 D60 2.54930 -0.00006 0.00000 -0.00320 -0.00325 2.54605 D61 0.40947 -0.00010 0.00000 -0.00562 -0.00567 0.40380 D62 -2.73041 0.00004 0.00000 0.00202 0.00202 -2.72839 D63 2.53607 -0.00011 0.00000 -0.00114 -0.00117 2.53491 D64 3.00494 -0.00004 0.00000 -0.00214 -0.00217 3.00277 D65 0.86511 -0.00008 0.00000 -0.00455 -0.00459 0.86051 D66 0.93557 -0.00036 0.00000 -0.01225 -0.01240 0.92318 D67 -2.68808 -0.00012 0.00000 -0.00644 -0.00650 -2.69458 D68 -1.67159 0.00003 0.00000 -0.00325 -0.00328 -1.67486 D69 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D70 -2.13933 -0.00005 0.00000 -0.00225 -0.00226 -2.14159 D71 1.44719 -0.00013 0.00000 -0.00453 -0.00457 1.44262 D72 2.46369 0.00001 0.00000 -0.00133 -0.00134 2.46234 D73 -2.14768 -0.00002 0.00000 0.00189 0.00190 -2.14578 D74 1.99595 -0.00007 0.00000 -0.00034 -0.00033 1.99561 D75 -3.09775 -0.00002 0.00000 -0.00081 -0.00081 -3.09856 D76 -2.08125 0.00012 0.00000 0.00239 0.00242 -2.07884 D77 -0.40944 0.00009 0.00000 0.00561 0.00566 -0.40377 D78 -2.54899 0.00004 0.00000 0.00339 0.00343 -2.54556 D79 2.72987 -0.00004 0.00000 -0.00191 -0.00191 2.72795 D80 -2.53682 0.00011 0.00000 0.00129 0.00131 -2.53551 D81 -0.86501 0.00008 0.00000 0.00451 0.00456 -0.86045 D82 -3.00456 0.00002 0.00000 0.00228 0.00232 -3.00224 D83 -0.40943 0.00010 0.00000 0.00561 0.00566 -0.40377 D84 -0.86512 0.00008 0.00000 0.00454 0.00459 -0.86054 D85 0.00028 0.00000 0.00000 -0.00004 -0.00004 0.00025 D86 -2.14749 -0.00002 0.00000 0.00202 0.00203 -2.14546 D87 -2.54908 0.00006 0.00000 0.00321 0.00325 -2.54583 D88 -3.00477 0.00004 0.00000 0.00214 0.00217 -3.00260 D89 -2.13937 -0.00005 0.00000 -0.00244 -0.00245 -2.14182 D90 1.99604 -0.00006 0.00000 -0.00039 -0.00038 1.99566 D91 -3.09776 -0.00002 0.00000 -0.00089 -0.00089 -3.09865 D92 2.72973 -0.00004 0.00000 -0.00196 -0.00197 2.72776 D93 -2.68805 -0.00012 0.00000 -0.00653 -0.00659 -2.69464 D94 1.44736 -0.00014 0.00000 -0.00448 -0.00452 1.44284 D95 -2.08108 0.00013 0.00000 0.00227 0.00230 -2.07878 D96 -2.53677 0.00011 0.00000 0.00120 0.00122 -2.53555 D97 -1.67137 0.00003 0.00000 -0.00338 -0.00340 -1.67477 D98 2.46405 0.00001 0.00000 -0.00133 -0.00133 2.46271 D99 2.01800 0.00013 0.00000 0.00177 0.00182 2.01982 D100 0.93609 -0.00037 0.00000 -0.01230 -0.01245 0.92365 D101 -0.40089 -0.00017 0.00000 -0.00365 -0.00367 -0.40456 D102 -0.05494 -0.00003 0.00000 0.00096 0.00095 -0.05399 D103 -1.22524 0.00028 0.00000 0.01822 0.01818 -1.20706 D104 1.62289 -0.00010 0.00000 -0.00456 -0.00457 1.61832 D105 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00013 D106 0.34581 0.00013 0.00000 0.00462 0.00463 0.35044 D107 -0.82449 0.00044 0.00000 0.02189 0.02187 -0.80262 D108 2.02364 0.00006 0.00000 -0.00090 -0.00089 2.02276 D109 -2.29708 -0.00036 0.00000 -0.02075 -0.02073 -2.31781 D110 -1.95112 -0.00023 0.00000 -0.01614 -0.01611 -1.96724 D111 -3.12142 0.00008 0.00000 0.00112 0.00112 -3.12030 D112 -0.27329 -0.00029 0.00000 -0.02166 -0.02163 -0.29492 D113 1.35316 0.00014 0.00000 0.01654 0.01648 1.36964 D114 1.69911 0.00027 0.00000 0.02115 0.02110 1.72021 D115 0.52881 0.00058 0.00000 0.03841 0.03833 0.56714 D116 -2.90625 0.00020 0.00000 0.01563 0.01558 -2.89067 D117 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D118 0.39994 0.00017 0.00000 0.00376 0.00377 0.40371 D119 2.29679 0.00036 0.00000 0.02059 0.02058 2.31737 D120 -1.35390 -0.00015 0.00000 -0.01690 -0.01684 -1.37074 D121 -0.34638 -0.00013 0.00000 -0.00456 -0.00458 -0.35096 D122 0.05368 0.00004 0.00000 -0.00082 -0.00082 0.05286 D123 1.95053 0.00023 0.00000 0.01602 0.01599 1.96651 D124 -1.70017 -0.00028 0.00000 -0.02147 -0.02143 -1.72159 D125 0.82435 -0.00044 0.00000 -0.02190 -0.02188 0.80247 D126 1.22441 -0.00027 0.00000 -0.01816 -0.01813 1.20629 D127 3.12126 -0.00008 0.00000 -0.00132 -0.00132 3.11994 D128 -0.52943 -0.00059 0.00000 -0.03881 -0.03874 -0.56817 D129 -2.02376 -0.00006 0.00000 0.00090 0.00089 -2.02287 D130 -1.62370 0.00011 0.00000 0.00464 0.00465 -1.61906 D131 0.27315 0.00030 0.00000 0.02148 0.02145 0.29460 D132 2.90564 -0.00021 0.00000 -0.01601 -0.01596 2.88968 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049559 0.001800 NO RMS Displacement 0.008573 0.001200 NO Predicted change in Energy=-1.376917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017206 -1.208248 0.245404 2 1 0 -1.328723 -2.125302 -0.221608 3 1 0 -0.872916 -1.280519 1.307256 4 6 0 -1.413484 -0.000229 -0.304595 5 6 0 -1.017326 1.207844 0.245180 6 1 0 -1.778688 -0.000230 -1.316401 7 1 0 -1.329185 2.124756 -0.221927 8 1 0 -0.872359 1.281295 1.306862 9 6 0 1.017228 -1.207777 -0.245470 10 1 0 1.328965 -2.124888 0.221324 11 1 0 0.872044 -1.280882 -1.307146 12 6 0 1.413462 0.000081 0.304611 13 6 0 1.017327 1.208309 -0.245133 14 1 0 1.778616 -0.000212 1.316436 15 1 0 1.328932 2.125168 0.222210 16 1 0 0.873367 1.280897 -1.307008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075236 0.000000 3 H 1.074045 1.805227 0.000000 4 C 1.385224 2.128382 2.128243 0.000000 5 C 2.416092 3.380048 2.709393 1.385147 0.000000 6 H 2.116223 2.432483 3.056655 1.075698 2.116046 7 H 3.380036 4.250058 3.760649 2.128262 1.075255 8 H 2.710258 3.761568 2.561814 2.128828 1.074048 9 C 2.092817 2.519109 2.447222 2.714780 3.196150 10 H 2.518993 2.694345 2.596244 3.508816 4.075874 11 H 2.446416 2.595152 3.143243 2.805141 3.489010 12 C 2.715090 3.509094 2.805843 2.891843 2.714950 13 C 3.196826 4.076453 3.489584 2.715315 2.092897 14 H 3.228480 4.066589 2.944468 3.580117 3.228665 15 H 4.076342 5.032554 4.198114 3.509370 2.519313 16 H 3.489999 4.198749 4.055211 2.806386 2.447314 6 7 8 9 10 6 H 0.000000 7 H 2.432178 0.000000 8 H 3.057000 1.804803 0.000000 9 C 3.228345 4.075781 3.489378 0.000000 10 H 4.066482 5.032068 4.198369 1.075252 0.000000 11 H 2.943898 4.197794 4.054717 1.074047 1.804810 12 C 3.580154 3.509074 2.805529 1.385104 2.128278 13 C 3.228913 2.519232 2.446411 2.416086 3.380074 14 H 4.425635 4.066998 2.944490 2.116005 2.432222 15 H 4.067178 2.694966 2.595048 3.380001 4.250056 16 H 2.945296 2.596293 3.143228 2.709439 3.760683 11 12 13 14 15 11 H 0.000000 12 C 2.128793 0.000000 13 C 2.710176 1.385264 0.000000 14 H 3.056988 1.075699 2.116266 0.000000 15 H 3.761497 2.128363 1.075239 2.432445 0.000000 16 H 2.561780 2.128264 1.074045 3.056661 1.805226 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 -1.017082 -1.206419 0.254740 2 1 0 -1.334494 -2.122927 -0.209366 3 1 0 -0.863225 -1.278920 1.315233 4 6 0 -1.416207 0.002293 -0.291666 5 6 0 -1.012882 1.209669 0.254414 6 1 0 -1.790641 0.002919 -1.300094 7 1 0 -1.327356 2.127125 -0.209863 8 1 0 -0.858089 1.282889 1.314724 9 6 0 1.012779 -1.209601 -0.254703 10 1 0 1.327127 -2.127255 0.209263 11 1 0 0.857769 -1.282474 -1.315004 12 6 0 1.416183 -0.002439 0.291684 13 6 0 1.017203 1.206481 -0.254470 14 1 0 1.790565 -0.003359 1.300130 15 1 0 1.334705 2.122794 0.209968 16 1 0 0.863677 1.279298 -1.314988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710579 3.8910591 2.4174093 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 230.1595613679 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) = -231.618525151 A.U. after 10 cycles Convg = 0.2409D-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 0.004583951 0.000130676 -0.001301831 2 1 0.000628965 -0.000228492 -0.000142690 3 1 0.000540582 0.000141763 -0.000325816 4 6 -0.001509616 -0.000047281 0.000020088 5 6 0.004640675 0.000102975 -0.001302281 6 1 -0.000110041 -0.000004132 -0.000175259 7 1 0.000634360 0.000215510 -0.000179195 8 1 0.000474323 -0.000261916 -0.000313738 9 6 -0.004643922 -0.000126311 0.001300187 10 1 -0.000624314 -0.000212439 0.000179858 11 1 -0.000471099 0.000259185 0.000313465 12 6 0.001513951 0.000091054 -0.000022146 13 6 -0.004579771 -0.000154985 0.001307762 14 1 0.000109860 0.000006013 0.000175192 15 1 -0.000638831 0.000231387 0.000140810 16 1 -0.000549074 -0.000143008 0.000325595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643922 RMS 0.001444383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001008600 RMS 0.000225982 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 --- -0.02311 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03776 0.03980 Eigenvalues --- 0.04176 0.04186 0.04440 0.04923 0.04937 Eigenvalues --- 0.04962 0.05164 0.05709 0.05935 0.06160 Eigenvalues --- 0.06700 0.06712 0.06757 0.09539 0.10175 Eigenvalues --- 0.10207 0.10508 0.12579 0.24971 0.25111 Eigenvalues --- 0.25272 0.26418 0.27264 0.27781 0.28272 Eigenvalues --- 0.28457 0.31914 0.32487 0.32735 0.33254 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.31291 0.31288 -0.23693 0.23681 -0.23643 R8 R25 R6 R22 R9 1 0.23632 -0.16379 0.16375 -0.16077 0.16070 RFO step: Lambda0=1.897841259D-11 Lambda=-1.33169514D-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)= 0.00871073 RMS(Int)= 0.00009985 Iteration 2 RMS(Cart)= 0.00007027 RMS(Int)= 0.00006631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03190 0.00037 0.00000 0.00084 0.00074 2.03264 R2 2.02965 0.00012 0.00000 0.00078 0.00071 2.03036 R3 2.61769 0.00038 0.00000 0.00478 0.00470 2.62239 R4 3.95485 -0.00101 0.00000 -0.09868 -0.09873 3.85612 R5 4.76021 -0.00075 0.00000 -0.07609 -0.07607 4.68414 R6 4.62306 -0.00075 0.00000 -0.06916 -0.06913 4.55393 R7 5.13078 -0.00027 0.00000 -0.06005 -0.06003 5.07075 R8 4.76043 -0.00077 0.00000 -0.07639 -0.07636 4.68406 R9 4.62458 -0.00076 0.00000 -0.06894 -0.06891 4.55566 R10 5.30228 -0.00028 0.00000 -0.03985 -0.03979 5.26249 R11 2.61755 0.00042 0.00000 0.00485 0.00476 2.62231 R12 2.03278 0.00020 0.00000 0.00043 0.00043 2.03320 R13 5.13019 -0.00026 0.00000 -0.05988 -0.05988 5.07031 R14 5.30095 -0.00030 0.00000 -0.04039 -0.04033 5.26062 R15 5.13120 -0.00028 0.00000 -0.06012 -0.06010 5.07111 R16 5.30330 -0.00029 0.00000 -0.04000 -0.03994 5.26336 R17 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R18 2.02966 0.00009 0.00000 0.00078 0.00071 2.03037 R19 5.13051 -0.00027 0.00000 -0.05993 -0.05992 5.07059 R20 3.95500 -0.00101 0.00000 -0.09869 -0.09874 3.85627 R21 4.76081 -0.00077 0.00000 -0.07647 -0.07644 4.68437 R22 4.62475 -0.00076 0.00000 -0.06896 -0.06893 4.55582 R23 4.76066 -0.00075 0.00000 -0.07618 -0.07615 4.68451 R24 5.30168 -0.00030 0.00000 -0.04047 -0.04041 5.26127 R25 4.62305 -0.00075 0.00000 -0.06913 -0.06910 4.55395 R26 2.03193 0.00035 0.00000 0.00080 0.00070 2.03264 R27 2.02966 0.00009 0.00000 0.00078 0.00071 2.03036 R28 2.61747 0.00043 0.00000 0.00488 0.00479 2.62226 R29 2.61777 0.00037 0.00000 0.00475 0.00467 2.62244 R30 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R31 2.03191 0.00037 0.00000 0.00083 0.00073 2.03264 R32 2.02965 0.00012 0.00000 0.00079 0.00072 2.03037 A1 1.99428 0.00000 0.00000 -0.00556 -0.00575 1.98852 A2 2.08111 -0.00007 0.00000 -0.00490 -0.00506 2.07605 A3 1.52611 -0.00013 0.00000 0.00298 0.00294 1.52905 A4 1.49350 -0.00005 0.00000 0.00331 0.00327 1.49676 A5 2.27629 0.00007 0.00000 0.01427 0.01432 2.29062 A6 2.08249 -0.00003 0.00000 -0.00536 -0.00553 2.07695 A7 1.43017 -0.00003 0.00000 0.00673 0.00668 1.43686 A8 2.11961 0.00015 0.00000 0.01797 0.01806 2.13767 A9 2.18952 0.00034 0.00000 0.01819 0.01830 2.20782 A10 1.44714 0.00014 0.00000 0.00594 0.00593 1.45306 A11 0.74345 0.00022 0.00000 0.01113 0.01122 0.75467 A12 0.83434 0.00022 0.00000 0.01184 0.01193 0.84626 A13 0.84424 0.00017 0.00000 0.01133 0.01141 0.85565 A14 2.11903 -0.00020 0.00000 -0.00657 -0.00680 2.11223 A15 2.06075 0.00006 0.00000 -0.00018 -0.00021 2.06055 A16 1.69446 -0.00014 0.00000 -0.00594 -0.00593 1.68853 A17 1.88264 -0.00013 0.00000 -0.00685 -0.00689 1.87575 A18 2.06058 0.00005 0.00000 -0.00021 -0.00024 2.06034 A19 1.69433 -0.00013 0.00000 -0.00588 -0.00587 1.68846 A20 1.88284 -0.00014 0.00000 -0.00690 -0.00693 1.87591 A21 1.90124 0.00007 0.00000 0.00229 0.00229 1.90353 A22 1.51121 0.00004 0.00000 -0.00127 -0.00126 1.50995 A23 1.90131 0.00008 0.00000 0.00226 0.00226 1.90357 A24 1.51144 0.00003 0.00000 -0.00128 -0.00127 1.51017 A25 0.92222 0.00015 0.00000 0.01162 0.01166 0.93388 A26 1.02538 0.00015 0.00000 0.01099 0.01102 1.03640 A27 1.02585 0.00013 0.00000 0.01086 0.01089 1.03674 A28 0.94816 0.00011 0.00000 0.00811 0.00811 0.95628 A29 2.08100 -0.00007 0.00000 -0.00477 -0.00493 2.07606 A30 2.08356 -0.00009 0.00000 -0.00585 -0.00599 2.07757 A31 1.44725 0.00013 0.00000 0.00589 0.00588 1.45313 A32 2.18990 0.00032 0.00000 0.01812 0.01824 2.20814 A33 1.99352 0.00005 0.00000 -0.00515 -0.00536 1.98816 A34 2.27645 0.00007 0.00000 0.01438 0.01443 2.29088 A35 1.52643 -0.00012 0.00000 0.00306 0.00302 1.52945 A36 1.49381 -0.00007 0.00000 0.00336 0.00332 1.49713 A37 1.42873 0.00001 0.00000 0.00676 0.00671 1.43544 A38 2.11838 0.00018 0.00000 0.01783 0.01791 2.13629 A39 0.83436 0.00021 0.00000 0.01180 0.01190 0.84626 A40 0.84392 0.00017 0.00000 0.01139 0.01148 0.85540 A41 0.74344 0.00022 0.00000 0.01105 0.01115 0.75459 A42 0.74349 0.00022 0.00000 0.01105 0.01114 0.75463 A43 0.83443 0.00021 0.00000 0.01180 0.01189 0.84632 A44 1.52600 -0.00012 0.00000 0.00313 0.00309 1.52909 A45 1.42901 0.00001 0.00000 0.00672 0.00666 1.43567 A46 2.18984 0.00032 0.00000 0.01813 0.01825 2.20809 A47 0.84396 0.00018 0.00000 0.01139 0.01148 0.85544 A48 1.49385 -0.00007 0.00000 0.00338 0.00333 1.49718 A49 2.11852 0.00018 0.00000 0.01780 0.01788 2.13641 A50 2.27631 0.00007 0.00000 0.01442 0.01447 2.29078 A51 1.44738 0.00013 0.00000 0.00587 0.00586 1.45324 A52 1.99354 0.00005 0.00000 -0.00515 -0.00537 1.98817 A53 2.08109 -0.00007 0.00000 -0.00478 -0.00494 2.07615 A54 2.08356 -0.00009 0.00000 -0.00585 -0.00599 2.07758 A55 0.92223 0.00015 0.00000 0.01161 0.01166 0.93389 A56 1.02585 0.00013 0.00000 0.01086 0.01089 1.03673 A57 1.69462 -0.00014 0.00000 -0.00596 -0.00595 1.68866 A58 1.90105 0.00008 0.00000 0.00229 0.00229 1.90335 A59 1.02545 0.00015 0.00000 0.01098 0.01101 1.03645 A60 0.94820 0.00011 0.00000 0.00810 0.00810 0.95631 A61 1.88270 -0.00013 0.00000 -0.00685 -0.00689 1.87580 A62 1.51112 0.00003 0.00000 -0.00124 -0.00123 1.50990 A63 1.69422 -0.00013 0.00000 -0.00587 -0.00586 1.68836 A64 1.90143 0.00007 0.00000 0.00225 0.00225 1.90368 A65 1.88287 -0.00014 0.00000 -0.00691 -0.00695 1.87592 A66 1.51143 0.00004 0.00000 -0.00131 -0.00130 1.51014 A67 2.11903 -0.00020 0.00000 -0.00657 -0.00680 2.11223 A68 2.06057 0.00005 0.00000 -0.00021 -0.00024 2.06033 A69 2.06076 0.00006 0.00000 -0.00018 -0.00021 2.06055 A70 0.83425 0.00021 0.00000 0.01184 0.01193 0.84619 A71 0.84420 0.00016 0.00000 0.01133 0.01141 0.85562 A72 1.44697 0.00014 0.00000 0.00597 0.00596 1.45293 A73 2.27638 0.00007 0.00000 0.01423 0.01429 2.29066 A74 0.74340 0.00022 0.00000 0.01114 0.01123 0.75463 A75 2.18951 0.00034 0.00000 0.01819 0.01830 2.20782 A76 1.52651 -0.00013 0.00000 0.00291 0.00287 1.52938 A77 1.43001 -0.00003 0.00000 0.00675 0.00670 1.43671 A78 1.49340 -0.00006 0.00000 0.00331 0.00326 1.49666 A79 2.11959 0.00015 0.00000 0.01797 0.01806 2.13765 A80 2.08101 -0.00007 0.00000 -0.00489 -0.00504 2.07597 A81 2.08246 -0.00003 0.00000 -0.00536 -0.00553 2.07693 A82 1.99427 0.00000 0.00000 -0.00555 -0.00575 1.98852 D1 -3.11997 0.00020 0.00000 0.00451 0.00446 -3.11551 D2 -0.29464 -0.00013 0.00000 -0.02046 -0.02044 -0.31508 D3 -2.31761 -0.00015 0.00000 -0.01921 -0.01920 -2.33682 D4 -1.96690 -0.00012 0.00000 -0.01496 -0.01494 -1.98184 D5 0.56789 0.00041 0.00000 0.03787 0.03777 0.60566 D6 -2.88997 0.00008 0.00000 0.01290 0.01286 -2.87710 D7 1.37025 0.00005 0.00000 0.01415 0.01410 1.38435 D8 1.72096 0.00009 0.00000 0.01840 0.01836 1.73932 D9 -1.20682 0.00022 0.00000 0.01970 0.01964 -1.18718 D10 1.61851 -0.00011 0.00000 -0.00527 -0.00527 1.61324 D11 -0.40446 -0.00013 0.00000 -0.00402 -0.00403 -0.40849 D12 -0.05375 -0.00009 0.00000 0.00023 0.00023 -0.05351 D13 -0.80246 0.00035 0.00000 0.02374 0.02369 -0.77878 D14 2.02287 0.00002 0.00000 -0.00123 -0.00122 2.02165 D15 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D16 0.35061 0.00004 0.00000 0.00427 0.00428 0.35489 D17 2.54579 0.00001 0.00000 -0.00155 -0.00158 2.54421 D18 3.00241 0.00002 0.00000 -0.00025 -0.00027 3.00215 D19 2.14224 0.00006 0.00000 0.00448 0.00452 2.14677 D20 -1.99497 0.00008 0.00000 0.00220 0.00222 -1.99275 D21 0.40375 -0.00005 0.00000 -0.00607 -0.00614 0.39761 D22 0.86037 -0.00004 0.00000 -0.00476 -0.00482 0.85555 D23 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D24 2.14618 0.00002 0.00000 -0.00231 -0.00234 2.14384 D25 3.09796 0.00001 0.00000 0.00077 0.00079 3.09876 D26 -2.72860 0.00003 0.00000 0.00207 0.00211 -2.72649 D27 2.69442 0.00006 0.00000 0.00680 0.00690 2.70131 D28 -1.44279 0.00009 0.00000 0.00453 0.00459 -1.43820 D29 2.07824 -0.00011 0.00000 -0.00358 -0.00361 2.07463 D30 2.53486 -0.00010 0.00000 -0.00228 -0.00230 2.53257 D31 1.67469 -0.00006 0.00000 0.00245 0.00249 1.67718 D32 -2.46252 -0.00004 0.00000 0.00018 0.00019 -2.46233 D33 2.02033 0.00013 0.00000 0.00328 0.00331 2.02364 D34 3.12024 -0.00021 0.00000 -0.00439 -0.00434 3.11590 D35 -0.56745 -0.00041 0.00000 -0.03755 -0.03745 -0.60490 D36 0.80250 -0.00035 0.00000 -0.02376 -0.02370 0.77880 D37 1.20639 -0.00024 0.00000 -0.01978 -0.01971 1.18667 D38 0.29487 0.00012 0.00000 0.02057 0.02056 0.31544 D39 2.89037 -0.00008 0.00000 -0.01259 -0.01255 2.87782 D40 -2.02286 -0.00002 0.00000 0.00120 0.00120 -2.02166 D41 -1.61898 0.00009 0.00000 0.00518 0.00519 -1.61379 D42 2.31761 0.00015 0.00000 0.01939 0.01938 2.33699 D43 -1.37008 -0.00005 0.00000 -0.01377 -0.01373 -1.38380 D44 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D45 0.40376 0.00012 0.00000 0.00400 0.00401 0.40777 D46 1.96690 0.00011 0.00000 0.01505 0.01504 1.98194 D47 -1.72079 -0.00009 0.00000 -0.01811 -0.01807 -1.73886 D48 -0.35083 -0.00004 0.00000 -0.00432 -0.00433 -0.35516 D49 0.05305 0.00008 0.00000 -0.00034 -0.00034 0.05271 D50 2.69453 0.00007 0.00000 0.00689 0.00698 2.70151 D51 1.67464 -0.00006 0.00000 0.00268 0.00272 1.67736 D52 2.14250 0.00005 0.00000 0.00464 0.00468 2.14718 D53 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00020 D54 -1.44296 0.00009 0.00000 0.00462 0.00468 -1.43827 D55 -2.46285 -0.00003 0.00000 0.00041 0.00042 -2.46243 D56 -1.99499 0.00008 0.00000 0.00237 0.00238 -1.99261 D57 2.14595 0.00002 0.00000 -0.00232 -0.00234 2.14360 D58 3.09808 0.00001 0.00000 0.00085 0.00088 3.09896 D59 2.07819 -0.00011 0.00000 -0.00336 -0.00339 2.07480 D60 2.54605 0.00000 0.00000 -0.00140 -0.00143 2.54462 D61 0.40380 -0.00006 0.00000 -0.00608 -0.00615 0.39765 D62 -2.72839 0.00002 0.00000 0.00206 0.00209 -2.72630 D63 2.53491 -0.00010 0.00000 -0.00215 -0.00218 2.53273 D64 3.00277 0.00001 0.00000 -0.00020 -0.00021 3.00255 D65 0.86051 -0.00005 0.00000 -0.00488 -0.00494 0.85558 D66 0.92318 -0.00025 0.00000 -0.01290 -0.01302 0.91015 D67 -2.69458 -0.00007 0.00000 -0.00679 -0.00688 -2.70147 D68 -1.67486 0.00006 0.00000 -0.00244 -0.00247 -1.67734 D69 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D70 -2.14159 -0.00006 0.00000 -0.00457 -0.00461 -2.14620 D71 1.44262 -0.00009 0.00000 -0.00452 -0.00458 1.43804 D72 2.46234 0.00004 0.00000 -0.00016 -0.00017 2.46217 D73 -2.14578 -0.00002 0.00000 0.00224 0.00227 -2.14351 D74 1.99561 -0.00008 0.00000 -0.00230 -0.00231 1.99330 D75 -3.09856 -0.00002 0.00000 -0.00068 -0.00071 -3.09927 D76 -2.07884 0.00011 0.00000 0.00367 0.00370 -2.07514 D77 -0.40377 0.00005 0.00000 0.00607 0.00614 -0.39763 D78 -2.54556 -0.00001 0.00000 0.00153 0.00156 -2.54401 D79 2.72795 -0.00003 0.00000 -0.00198 -0.00202 2.72593 D80 -2.53551 0.00010 0.00000 0.00237 0.00239 -2.53312 D81 -0.86045 0.00004 0.00000 0.00477 0.00483 -0.85562 D82 -3.00224 -0.00003 0.00000 0.00023 0.00025 -3.00199 D83 -0.40377 0.00006 0.00000 0.00608 0.00614 -0.39762 D84 -0.86054 0.00005 0.00000 0.00488 0.00493 -0.85560 D85 0.00025 0.00000 0.00000 -0.00004 -0.00004 0.00020 D86 -2.14546 -0.00002 0.00000 0.00223 0.00226 -2.14320 D87 -2.54583 0.00000 0.00000 0.00138 0.00141 -2.54442 D88 -3.00260 -0.00001 0.00000 0.00018 0.00020 -3.00240 D89 -2.14182 -0.00006 0.00000 -0.00474 -0.00478 -2.14659 D90 1.99566 -0.00008 0.00000 -0.00246 -0.00247 1.99319 D91 -3.09865 -0.00001 0.00000 -0.00077 -0.00080 -3.09945 D92 2.72776 -0.00002 0.00000 -0.00197 -0.00201 2.72575 D93 -2.69464 -0.00007 0.00000 -0.00689 -0.00699 -2.70162 D94 1.44284 -0.00009 0.00000 -0.00462 -0.00468 1.43816 D95 -2.07878 0.00011 0.00000 0.00344 0.00348 -2.07530 D96 -2.53555 0.00010 0.00000 0.00224 0.00227 -2.53328 D97 -1.67477 0.00006 0.00000 -0.00268 -0.00271 -1.67748 D98 2.46271 0.00003 0.00000 -0.00040 -0.00040 2.46231 D99 2.01982 0.00013 0.00000 0.00335 0.00338 2.02320 D100 0.92365 -0.00025 0.00000 -0.01298 -0.01310 0.91055 D101 -0.40456 -0.00012 0.00000 -0.00390 -0.00391 -0.40847 D102 -0.05399 -0.00007 0.00000 0.00046 0.00046 -0.05353 D103 -1.20706 0.00024 0.00000 0.01986 0.01980 -1.18726 D104 1.61832 -0.00009 0.00000 -0.00511 -0.00511 1.61321 D105 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D106 0.35044 0.00004 0.00000 0.00438 0.00439 0.35483 D107 -0.80262 0.00035 0.00000 0.02378 0.02373 -0.77890 D108 2.02276 0.00003 0.00000 -0.00119 -0.00119 2.02157 D109 -2.31781 -0.00015 0.00000 -0.01939 -0.01938 -2.33718 D110 -1.96724 -0.00011 0.00000 -0.01503 -0.01501 -1.98225 D111 -3.12030 0.00021 0.00000 0.00437 0.00433 -3.11598 D112 -0.29492 -0.00012 0.00000 -0.02060 -0.02059 -0.31551 D113 1.36964 0.00005 0.00000 0.01383 0.01378 1.38342 D114 1.72021 0.00009 0.00000 0.01818 0.01814 1.73835 D115 0.56714 0.00040 0.00000 0.03759 0.03748 0.60463 D116 -2.89067 0.00008 0.00000 0.01261 0.01257 -2.87810 D117 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00009 D118 0.40371 0.00013 0.00000 0.00411 0.00412 0.40783 D119 2.31737 0.00015 0.00000 0.01922 0.01921 2.33658 D120 -1.37074 -0.00005 0.00000 -0.01408 -0.01403 -1.38477 D121 -0.35096 -0.00004 0.00000 -0.00421 -0.00423 -0.35518 D122 0.05286 0.00009 0.00000 -0.00011 -0.00012 0.05274 D123 1.96651 0.00012 0.00000 0.01499 0.01497 1.98148 D124 -1.72159 -0.00009 0.00000 -0.01831 -0.01828 -1.73987 D125 0.80247 -0.00035 0.00000 -0.02375 -0.02369 0.77878 D126 1.20629 -0.00022 0.00000 -0.01965 -0.01959 1.18670 D127 3.11994 -0.00020 0.00000 -0.00454 -0.00450 3.11545 D128 -0.56817 -0.00041 0.00000 -0.03784 -0.03774 -0.60591 D129 -2.02287 -0.00002 0.00000 0.00124 0.00123 -2.02164 D130 -1.61906 0.00011 0.00000 0.00533 0.00534 -1.61372 D131 0.29460 0.00013 0.00000 0.02044 0.02043 0.31502 D132 2.88968 -0.00008 0.00000 -0.01286 -0.01282 2.87685 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048259 0.001800 NO RMS Displacement 0.008711 0.001200 NO Predicted change in Energy=-7.034324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991680 -1.208050 0.239856 2 1 0 -1.311166 -2.124474 -0.223897 3 1 0 -0.858817 -1.281040 1.303530 4 6 0 -1.403400 -0.000199 -0.305420 5 6 0 -0.991800 1.207775 0.239558 6 1 0 -1.769371 -0.000219 -1.317191 7 1 0 -1.311658 2.124074 -0.224182 8 1 0 -0.858083 1.281455 1.303080 9 6 0 0.991717 -1.207721 -0.239805 10 1 0 1.311486 -2.124192 0.223657 11 1 0 0.857798 -1.281107 -1.303320 12 6 0 1.403387 0.000082 0.305431 13 6 0 0.991789 1.208099 -0.239627 14 1 0 1.769310 -0.000140 1.317220 15 1 0 1.311328 2.124355 0.224422 16 1 0 0.859214 1.281363 -1.303319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075626 0.000000 3 H 1.074422 1.802507 0.000000 4 C 1.387711 2.127838 2.127403 0.000000 5 C 2.415824 3.379447 2.709967 1.387665 0.000000 6 H 2.118503 2.432633 3.055780 1.075926 2.118332 7 H 3.379462 4.248548 3.759491 2.127805 1.075625 8 H 2.710337 3.759959 2.562496 2.127740 1.074424 9 C 2.040573 2.478700 2.410754 2.683095 3.162079 10 H 2.478740 2.660565 2.566563 3.487388 4.050602 11 H 2.409833 2.565311 3.121287 2.783800 3.463527 12 C 2.683325 3.487510 2.784788 2.872489 2.683241 13 C 3.162567 4.050912 3.464375 2.683513 2.040648 14 H 3.200442 4.046871 2.923687 3.563573 3.200648 15 H 4.050803 5.013084 4.179799 3.487723 2.478860 16 H 3.464732 4.180361 4.038961 2.785251 2.410837 6 7 8 9 10 6 H 0.000000 7 H 2.432445 0.000000 8 H 3.055970 1.802294 0.000000 9 C 3.200380 4.050511 3.463849 0.000000 10 H 4.046870 5.012904 4.179787 1.075625 0.000000 11 H 2.922821 4.179275 4.037858 1.074423 1.802299 12 C 3.563608 3.487593 2.784146 1.387639 2.127832 13 C 3.200810 2.478935 2.409845 2.415820 3.379497 14 H 4.411620 4.047292 2.923335 2.118308 2.432504 15 H 4.047356 2.661072 2.565215 3.379406 4.248547 16 H 2.924398 2.566590 3.121286 2.710010 3.759522 11 12 13 14 15 11 H 0.000000 12 C 2.127720 0.000000 13 C 2.710267 1.387734 0.000000 14 H 3.055971 1.075926 2.118526 0.000000 15 H 3.759902 2.127809 1.075626 2.432578 0.000000 16 H 2.562470 2.127412 1.074423 3.055773 1.802509 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990364 -1.205914 0.255538 2 1 0 -1.319143 -2.121624 -0.203101 3 1 0 -0.840809 -1.279241 1.316971 4 6 0 -1.408066 0.002849 -0.283126 5 6 0 -0.985266 1.209905 0.255270 6 1 0 -1.790035 0.003666 -1.288967 7 1 0 -1.310456 2.126915 -0.203329 8 1 0 -0.834543 1.283248 1.316538 9 6 0 0.985174 -1.209850 -0.255514 10 1 0 1.310270 -2.127031 0.202809 11 1 0 0.834249 -1.282898 -1.316772 12 6 0 1.408049 -0.002965 0.283140 13 6 0 0.990472 1.205964 -0.255309 14 1 0 1.789968 -0.004025 1.288999 15 1 0 1.319309 2.121506 0.203626 16 1 0 0.841204 1.279562 -1.316764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782475 4.0033942 2.4588165 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 231.3590014096 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) = -231.619203485 A.U. after 10 cycles Convg = 0.5657D-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 0.001275568 0.000389990 -0.000208714 2 1 0.000590149 -0.000276009 -0.000189930 3 1 0.000357902 0.000044001 -0.000265460 4 6 -0.001872257 -0.000009133 -0.000483533 5 6 0.001339031 -0.000273154 -0.000193393 6 1 -0.000188693 -0.000009258 0.000022737 7 1 0.000598707 0.000273188 -0.000217220 8 1 0.000281681 -0.000106993 -0.000255196 9 6 -0.001345775 0.000255695 0.000194117 10 1 -0.000590006 -0.000269067 0.000217762 11 1 -0.000276843 0.000105095 0.000254354 12 6 0.001875311 0.000038474 0.000482638 13 6 -0.001269162 -0.000407465 0.000210416 14 1 0.000189034 0.000009400 -0.000022902 15 1 -0.000598100 0.000279976 0.000188237 16 1 -0.000366546 -0.000044739 0.000266088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001875311 RMS 0.000605912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369210 RMS 0.000122851 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 --- -0.02296 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03251 0.03720 0.03734 0.04005 Eigenvalues --- 0.04165 0.04190 0.04434 0.04886 0.04947 Eigenvalues --- 0.04975 0.05182 0.05762 0.05968 0.06130 Eigenvalues --- 0.06778 0.06786 0.06797 0.09591 0.10198 Eigenvalues --- 0.10303 0.10553 0.12733 0.24797 0.24938 Eigenvalues --- 0.25072 0.26264 0.27027 0.27571 0.28034 Eigenvalues --- 0.28279 0.31762 0.32363 0.32538 0.33116 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R5 R21 1 0.31363 -0.31358 -0.23654 0.23648 -0.23603 R8 R6 R25 R22 R9 1 0.23598 0.16372 -0.16371 -0.16070 0.16069 RFO step: Lambda0=7.479564364D-11 Lambda=-1.62583638D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394938 RMS(Int)= 0.00002304 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00001594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R2 2.03036 -0.00001 0.00000 0.00001 -0.00001 2.03035 R3 2.62239 0.00017 0.00000 0.00273 0.00272 2.62512 R4 3.85612 -0.00027 0.00000 -0.04087 -0.04089 3.81524 R5 4.68414 -0.00029 0.00000 -0.03404 -0.03404 4.65010 R6 4.55393 -0.00035 0.00000 -0.03207 -0.03207 4.52186 R7 5.07075 0.00016 0.00000 -0.02105 -0.02105 5.04970 R8 4.68406 -0.00031 0.00000 -0.03426 -0.03426 4.64981 R9 4.55566 -0.00037 0.00000 -0.03244 -0.03244 4.52322 R10 5.26249 -0.00004 0.00000 -0.01705 -0.01703 5.24546 R11 2.62231 0.00019 0.00000 0.00279 0.00279 2.62509 R12 2.03320 0.00004 0.00000 0.00012 0.00012 2.03332 R13 5.07031 0.00018 0.00000 -0.02081 -0.02082 5.04950 R14 5.26062 -0.00004 0.00000 -0.01682 -0.01680 5.24382 R15 5.07111 0.00016 0.00000 -0.02113 -0.02113 5.04998 R16 5.26336 -0.00005 0.00000 -0.01723 -0.01721 5.24615 R17 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R18 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R19 5.07059 0.00017 0.00000 -0.02087 -0.02087 5.04972 R20 3.85627 -0.00027 0.00000 -0.04092 -0.04094 3.81533 R21 4.68437 -0.00031 0.00000 -0.03437 -0.03436 4.65000 R22 4.55582 -0.00037 0.00000 -0.03252 -0.03252 4.52330 R23 4.68451 -0.00029 0.00000 -0.03415 -0.03415 4.65036 R24 5.26127 -0.00005 0.00000 -0.01694 -0.01692 5.24435 R25 4.55395 -0.00035 0.00000 -0.03211 -0.03211 4.52184 R26 2.03264 0.00022 0.00000 0.00040 0.00037 2.03301 R27 2.03036 -0.00003 0.00000 0.00001 -0.00001 2.03036 R28 2.62226 0.00020 0.00000 0.00281 0.00281 2.62506 R29 2.62244 0.00016 0.00000 0.00271 0.00270 2.62514 R30 2.03321 0.00004 0.00000 0.00012 0.00012 2.03332 R31 2.03264 0.00023 0.00000 0.00042 0.00039 2.03303 R32 2.03037 -0.00001 0.00000 0.00000 -0.00001 2.03035 A1 1.98852 0.00001 0.00000 -0.00224 -0.00226 1.98627 A2 2.07605 -0.00007 0.00000 -0.00138 -0.00141 2.07464 A3 1.52905 -0.00017 0.00000 -0.00139 -0.00140 1.52766 A4 1.49676 -0.00011 0.00000 0.00013 0.00012 1.49688 A5 2.29062 -0.00011 0.00000 0.00386 0.00386 2.29448 A6 2.07695 0.00008 0.00000 -0.00226 -0.00228 2.07468 A7 1.43686 -0.00012 0.00000 0.00094 0.00092 1.43778 A8 2.13767 -0.00004 0.00000 0.00578 0.00580 2.14346 A9 2.20782 0.00024 0.00000 0.00983 0.00987 2.21768 A10 1.45306 0.00020 0.00000 0.00449 0.00449 1.45756 A11 0.75467 0.00010 0.00000 0.00527 0.00529 0.75996 A12 0.84626 0.00007 0.00000 0.00515 0.00517 0.85143 A13 0.85565 0.00005 0.00000 0.00464 0.00465 0.86031 A14 2.11223 -0.00025 0.00000 -0.00457 -0.00463 2.10760 A15 2.06055 0.00009 0.00000 0.00030 0.00029 2.06083 A16 1.68853 -0.00020 0.00000 -0.00449 -0.00449 1.68404 A17 1.87575 -0.00016 0.00000 -0.00477 -0.00478 1.87097 A18 2.06034 0.00009 0.00000 0.00039 0.00039 2.06072 A19 1.68846 -0.00019 0.00000 -0.00441 -0.00442 1.68404 A20 1.87591 -0.00017 0.00000 -0.00485 -0.00486 1.87104 A21 1.90353 0.00008 0.00000 0.00177 0.00177 1.90530 A22 1.50995 0.00009 0.00000 0.00043 0.00044 1.51039 A23 1.90357 0.00008 0.00000 0.00182 0.00182 1.90539 A24 1.51017 0.00009 0.00000 0.00044 0.00045 1.51062 A25 0.93388 -0.00004 0.00000 0.00393 0.00392 0.93781 A26 1.03640 -0.00001 0.00000 0.00392 0.00392 1.04032 A27 1.03674 -0.00003 0.00000 0.00375 0.00375 1.04049 A28 0.95628 0.00000 0.00000 0.00289 0.00289 0.95916 A29 2.07606 -0.00006 0.00000 -0.00132 -0.00135 2.07472 A30 2.07757 0.00003 0.00000 -0.00270 -0.00272 2.07485 A31 1.45313 0.00019 0.00000 0.00441 0.00442 1.45755 A32 2.20814 0.00023 0.00000 0.00973 0.00976 2.21791 A33 1.98816 0.00005 0.00000 -0.00193 -0.00195 1.98620 A34 2.29088 -0.00011 0.00000 0.00391 0.00391 2.29479 A35 1.52945 -0.00017 0.00000 -0.00135 -0.00136 1.52809 A36 1.49713 -0.00013 0.00000 0.00008 0.00007 1.49719 A37 1.43544 -0.00009 0.00000 0.00128 0.00126 1.43670 A38 2.13629 -0.00001 0.00000 0.00605 0.00607 2.14236 A39 0.84626 0.00006 0.00000 0.00513 0.00515 0.85140 A40 0.85540 0.00006 0.00000 0.00475 0.00476 0.86017 A41 0.75459 0.00010 0.00000 0.00526 0.00528 0.75987 A42 0.75463 0.00010 0.00000 0.00524 0.00527 0.75990 A43 0.84632 0.00006 0.00000 0.00512 0.00513 0.85146 A44 1.52909 -0.00017 0.00000 -0.00128 -0.00129 1.52780 A45 1.43567 -0.00009 0.00000 0.00125 0.00124 1.43691 A46 2.20809 0.00023 0.00000 0.00973 0.00976 2.21785 A47 0.85544 0.00006 0.00000 0.00474 0.00475 0.86020 A48 1.49718 -0.00013 0.00000 0.00009 0.00008 1.49726 A49 2.13641 -0.00001 0.00000 0.00603 0.00605 2.14246 A50 2.29078 -0.00011 0.00000 0.00394 0.00394 2.29473 A51 1.45324 0.00019 0.00000 0.00439 0.00440 1.45764 A52 1.98817 0.00005 0.00000 -0.00194 -0.00196 1.98621 A53 2.07615 -0.00006 0.00000 -0.00134 -0.00136 2.07478 A54 2.07758 0.00003 0.00000 -0.00270 -0.00272 2.07485 A55 0.93389 -0.00004 0.00000 0.00393 0.00392 0.93781 A56 1.03673 -0.00003 0.00000 0.00376 0.00375 1.04049 A57 1.68866 -0.00020 0.00000 -0.00452 -0.00452 1.68414 A58 1.90335 0.00008 0.00000 0.00184 0.00184 1.90519 A59 1.03645 -0.00001 0.00000 0.00391 0.00391 1.04036 A60 0.95631 0.00000 0.00000 0.00288 0.00288 0.95919 A61 1.87580 -0.00016 0.00000 -0.00479 -0.00480 1.87100 A62 1.50990 0.00009 0.00000 0.00048 0.00048 1.51038 A63 1.68836 -0.00019 0.00000 -0.00439 -0.00440 1.68396 A64 1.90368 0.00008 0.00000 0.00175 0.00175 1.90543 A65 1.87592 -0.00017 0.00000 -0.00485 -0.00486 1.87106 A66 1.51014 0.00009 0.00000 0.00040 0.00041 1.51054 A67 2.11223 -0.00025 0.00000 -0.00457 -0.00463 2.10760 A68 2.06033 0.00009 0.00000 0.00038 0.00038 2.06071 A69 2.06055 0.00009 0.00000 0.00030 0.00030 2.06084 A70 0.84619 0.00007 0.00000 0.00517 0.00518 0.85137 A71 0.85562 0.00005 0.00000 0.00465 0.00466 0.86028 A72 1.45293 0.00020 0.00000 0.00452 0.00452 1.45745 A73 2.29066 -0.00011 0.00000 0.00384 0.00384 2.29450 A74 0.75463 0.00010 0.00000 0.00528 0.00531 0.75994 A75 2.20782 0.00024 0.00000 0.00985 0.00988 2.21770 A76 1.52938 -0.00018 0.00000 -0.00146 -0.00147 1.52791 A77 1.43671 -0.00012 0.00000 0.00094 0.00092 1.43763 A78 1.49666 -0.00012 0.00000 0.00013 0.00011 1.49677 A79 2.13765 -0.00004 0.00000 0.00577 0.00579 2.14343 A80 2.07597 -0.00007 0.00000 -0.00136 -0.00139 2.07458 A81 2.07693 0.00008 0.00000 -0.00225 -0.00227 2.07466 A82 1.98852 0.00001 0.00000 -0.00224 -0.00225 1.98627 D1 -3.11551 0.00024 0.00000 0.00499 0.00496 -3.11055 D2 -0.31508 0.00004 0.00000 -0.00768 -0.00768 -0.32276 D3 -2.33682 0.00003 0.00000 -0.00705 -0.00706 -2.34387 D4 -1.98184 -0.00001 0.00000 -0.00561 -0.00561 -1.98745 D5 0.60566 0.00020 0.00000 0.01663 0.01660 0.62225 D6 -2.87710 -0.00001 0.00000 0.00396 0.00395 -2.87315 D7 1.38435 -0.00002 0.00000 0.00458 0.00458 1.38893 D8 1.73932 -0.00005 0.00000 0.00602 0.00602 1.74535 D9 -1.18718 0.00012 0.00000 0.01004 0.01001 -1.17717 D10 1.61324 -0.00009 0.00000 -0.00263 -0.00263 1.61061 D11 -0.40849 -0.00009 0.00000 -0.00201 -0.00201 -0.41049 D12 -0.05351 -0.00013 0.00000 -0.00057 -0.00056 -0.05408 D13 -0.77878 0.00021 0.00000 0.01206 0.01203 -0.76675 D14 2.02165 0.00001 0.00000 -0.00061 -0.00061 2.02103 D15 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D16 0.35489 -0.00003 0.00000 0.00145 0.00146 0.35634 D17 2.54421 0.00005 0.00000 0.00105 0.00105 2.54526 D18 3.00215 0.00005 0.00000 0.00166 0.00166 3.00381 D19 2.14677 0.00005 0.00000 0.00405 0.00407 2.15083 D20 -1.99275 0.00008 0.00000 0.00286 0.00286 -1.98989 D21 0.39761 0.00000 0.00000 -0.00302 -0.00304 0.39457 D22 0.85555 0.00000 0.00000 -0.00241 -0.00243 0.85312 D23 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D24 2.14384 0.00004 0.00000 -0.00122 -0.00123 2.14261 D25 3.09876 0.00001 0.00000 0.00036 0.00038 3.09913 D26 -2.72649 0.00001 0.00000 0.00097 0.00099 -2.72550 D27 2.70131 0.00001 0.00000 0.00336 0.00339 2.70470 D28 -1.43820 0.00005 0.00000 0.00216 0.00219 -1.43602 D29 2.07463 -0.00008 0.00000 -0.00230 -0.00230 2.07233 D30 2.53257 -0.00008 0.00000 -0.00169 -0.00169 2.53088 D31 1.67718 -0.00008 0.00000 0.00070 0.00072 1.67790 D32 -2.46233 -0.00004 0.00000 -0.00049 -0.00049 -2.46282 D33 2.02364 0.00011 0.00000 0.00258 0.00258 2.02622 D34 3.11590 -0.00025 0.00000 -0.00499 -0.00496 3.11094 D35 -0.60490 -0.00020 0.00000 -0.01668 -0.01665 -0.62154 D36 0.77880 -0.00021 0.00000 -0.01208 -0.01205 0.76675 D37 1.18667 -0.00013 0.00000 -0.01007 -0.01004 1.17663 D38 0.31544 -0.00004 0.00000 0.00770 0.00770 0.32314 D39 2.87782 0.00000 0.00000 -0.00399 -0.00399 2.87384 D40 -2.02166 -0.00001 0.00000 0.00060 0.00061 -2.02106 D41 -1.61379 0.00008 0.00000 0.00262 0.00262 -1.61117 D42 2.33699 -0.00003 0.00000 0.00711 0.00711 2.34411 D43 -1.38380 0.00001 0.00000 -0.00458 -0.00458 -1.38838 D44 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D45 0.40777 0.00009 0.00000 0.00203 0.00203 0.40980 D46 1.98194 0.00000 0.00000 0.00562 0.00562 1.98756 D47 -1.73886 0.00004 0.00000 -0.00608 -0.00607 -1.74493 D48 -0.35516 0.00003 0.00000 -0.00148 -0.00148 -0.35664 D49 0.05271 0.00012 0.00000 0.00054 0.00053 0.05325 D50 2.70151 0.00001 0.00000 0.00337 0.00341 2.70492 D51 1.67736 -0.00007 0.00000 0.00079 0.00080 1.67816 D52 2.14718 0.00004 0.00000 0.00405 0.00406 2.15125 D53 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D54 -1.43827 0.00005 0.00000 0.00231 0.00233 -1.43595 D55 -2.46243 -0.00003 0.00000 -0.00028 -0.00028 -2.46270 D56 -1.99261 0.00008 0.00000 0.00298 0.00299 -1.98962 D57 2.14360 0.00004 0.00000 -0.00110 -0.00111 2.14249 D58 3.09896 0.00001 0.00000 0.00037 0.00039 3.09934 D59 2.07480 -0.00008 0.00000 -0.00221 -0.00222 2.07258 D60 2.54462 0.00004 0.00000 0.00105 0.00104 2.54567 D61 0.39765 0.00000 0.00000 -0.00303 -0.00305 0.39459 D62 -2.72630 0.00000 0.00000 0.00093 0.00094 -2.72535 D63 2.53273 -0.00008 0.00000 -0.00166 -0.00166 2.53107 D64 3.00255 0.00004 0.00000 0.00160 0.00160 3.00416 D65 0.85558 -0.00001 0.00000 -0.00248 -0.00250 0.85308 D66 0.91015 -0.00013 0.00000 -0.00587 -0.00588 0.90428 D67 -2.70147 -0.00001 0.00000 -0.00334 -0.00337 -2.70484 D68 -1.67734 0.00008 0.00000 -0.00067 -0.00069 -1.67802 D69 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00015 D70 -2.14620 -0.00005 0.00000 -0.00414 -0.00415 -2.15036 D71 1.43804 -0.00005 0.00000 -0.00214 -0.00216 1.43588 D72 2.46217 0.00005 0.00000 0.00052 0.00052 2.46269 D73 -2.14351 -0.00004 0.00000 0.00117 0.00118 -2.14233 D74 1.99330 -0.00009 0.00000 -0.00294 -0.00294 1.99036 D75 -3.09927 -0.00001 0.00000 -0.00029 -0.00030 -3.09957 D76 -2.07514 0.00008 0.00000 0.00238 0.00238 -2.07276 D77 -0.39763 0.00000 0.00000 0.00302 0.00304 -0.39459 D78 -2.54401 -0.00005 0.00000 -0.00109 -0.00109 -2.54509 D79 2.72593 -0.00001 0.00000 -0.00089 -0.00091 2.72503 D80 -2.53312 0.00008 0.00000 0.00177 0.00178 -2.53135 D81 -0.85562 0.00000 0.00000 0.00242 0.00244 -0.85318 D82 -3.00199 -0.00005 0.00000 -0.00169 -0.00169 -3.00368 D83 -0.39762 0.00000 0.00000 0.00303 0.00305 -0.39458 D84 -0.85560 0.00001 0.00000 0.00248 0.00250 -0.85310 D85 0.00020 0.00000 0.00000 -0.00003 -0.00003 0.00017 D86 -2.14320 -0.00004 0.00000 0.00104 0.00106 -2.14214 D87 -2.54442 -0.00004 0.00000 -0.00108 -0.00108 -2.54550 D88 -3.00240 -0.00004 0.00000 -0.00163 -0.00163 -3.00403 D89 -2.14659 -0.00005 0.00000 -0.00414 -0.00416 -2.15075 D90 1.99319 -0.00009 0.00000 -0.00307 -0.00307 1.99012 D91 -3.09945 -0.00001 0.00000 -0.00031 -0.00032 -3.09978 D92 2.72575 0.00000 0.00000 -0.00085 -0.00087 2.72488 D93 -2.70162 -0.00001 0.00000 -0.00337 -0.00340 -2.70502 D94 1.43816 -0.00005 0.00000 -0.00229 -0.00231 1.43585 D95 -2.07530 0.00008 0.00000 0.00229 0.00229 -2.07301 D96 -2.53328 0.00008 0.00000 0.00174 0.00175 -2.53154 D97 -1.67748 0.00007 0.00000 -0.00077 -0.00078 -1.67826 D98 2.46231 0.00004 0.00000 0.00031 0.00030 2.46261 D99 2.02320 0.00011 0.00000 0.00265 0.00265 2.02585 D100 0.91055 -0.00013 0.00000 -0.00593 -0.00594 0.90461 D101 -0.40847 -0.00008 0.00000 -0.00193 -0.00193 -0.41040 D102 -0.05353 -0.00012 0.00000 -0.00042 -0.00041 -0.05394 D103 -1.18726 0.00013 0.00000 0.01016 0.01013 -1.17713 D104 1.61321 -0.00008 0.00000 -0.00254 -0.00254 1.61067 D105 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D106 0.35483 -0.00003 0.00000 0.00153 0.00153 0.35636 D107 -0.77890 0.00022 0.00000 0.01210 0.01208 -0.76682 D108 2.02157 0.00001 0.00000 -0.00059 -0.00059 2.02098 D109 -2.33718 0.00003 0.00000 -0.00710 -0.00710 -2.34429 D110 -1.98225 0.00000 0.00000 -0.00559 -0.00559 -1.98783 D111 -3.11598 0.00025 0.00000 0.00499 0.00496 -3.11102 D112 -0.31551 0.00004 0.00000 -0.00771 -0.00771 -0.32322 D113 1.38342 -0.00001 0.00000 0.00464 0.00464 1.38805 D114 1.73835 -0.00004 0.00000 0.00616 0.00615 1.74451 D115 0.60463 0.00020 0.00000 0.01673 0.01670 0.62132 D116 -2.87810 0.00000 0.00000 0.00404 0.00403 -2.87407 D117 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D118 0.40783 0.00010 0.00000 0.00210 0.00210 0.40993 D119 2.33658 -0.00003 0.00000 0.00707 0.00707 2.34365 D120 -1.38477 0.00002 0.00000 -0.00451 -0.00451 -1.38928 D121 -0.35518 0.00004 0.00000 -0.00141 -0.00141 -0.35659 D122 0.05274 0.00013 0.00000 0.00068 0.00067 0.05341 D123 1.98148 0.00001 0.00000 0.00565 0.00565 1.98713 D124 -1.73987 0.00005 0.00000 -0.00593 -0.00593 -1.74580 D125 0.77878 -0.00021 0.00000 -0.01206 -0.01203 0.76675 D126 1.18670 -0.00012 0.00000 -0.00997 -0.00994 1.17676 D127 3.11545 -0.00024 0.00000 -0.00500 -0.00497 3.11047 D128 -0.60591 -0.00020 0.00000 -0.01658 -0.01655 -0.62246 D129 -2.02164 -0.00001 0.00000 0.00062 0.00062 -2.02102 D130 -1.61372 0.00009 0.00000 0.00271 0.00271 -1.61101 D131 0.31502 -0.00004 0.00000 0.00768 0.00768 0.32270 D132 2.87685 0.00001 0.00000 -0.00390 -0.00390 2.87296 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019691 0.001800 NO RMS Displacement 0.003950 0.001200 NO Predicted change in Energy=-8.278475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981283 -1.207647 0.236858 2 1 0 -1.301887 -2.124697 -0.225366 3 1 0 -0.851575 -1.280574 1.300920 4 6 0 -1.401415 -0.000134 -0.306416 5 6 0 -0.981380 1.207543 0.236535 6 1 0 -1.768027 -0.000220 -1.318021 7 1 0 -1.302313 2.124483 -0.225651 8 1 0 -0.850991 1.280746 1.300499 9 6 0 0.981319 -1.207499 -0.236747 10 1 0 1.302196 -2.124581 0.225198 11 1 0 0.850763 -1.280452 -1.300707 12 6 0 1.401410 0.000042 0.306424 13 6 0 0.981371 1.207687 -0.236661 14 1 0 1.767977 -0.000083 1.318045 15 1 0 1.301998 2.124599 0.225820 16 1 0 0.851893 1.280848 -1.300735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075834 0.000000 3 H 1.074416 1.801353 0.000000 4 C 1.389153 2.128437 2.127294 0.000000 5 C 2.415189 3.379334 2.709334 1.389139 0.000000 6 H 2.120022 2.434047 3.055820 1.075987 2.119940 7 H 3.379359 4.249180 3.758723 2.128460 1.075822 8 H 2.709318 3.758804 2.561319 2.127391 1.074420 9 C 2.018937 2.460571 2.393587 2.672080 3.147795 10 H 2.460728 2.642775 2.551128 3.479282 4.039542 11 H 2.392864 2.550100 3.109086 2.774912 3.451084 12 C 2.672185 3.479242 2.775777 2.869042 2.672196 13 C 3.148025 4.039576 3.451852 2.672333 2.018986 14 H 3.191489 4.039822 2.915819 3.561449 3.191706 15 H 4.039474 5.004028 4.170002 3.479398 2.460675 16 H 3.452149 4.170482 4.028808 2.776145 2.393629 6 7 8 9 10 6 H 0.000000 7 H 2.434035 0.000000 8 H 3.055891 1.801310 0.000000 9 C 3.191486 4.039457 3.451354 0.000000 10 H 4.039889 5.004126 4.169980 1.075822 0.000000 11 H 2.915023 4.169541 4.027651 1.074420 1.801314 12 C 3.561481 3.479436 2.775193 1.389124 2.128488 13 C 3.191797 2.460864 2.392853 2.415186 3.379386 14 H 4.410461 4.040230 2.915445 2.119920 2.434082 15 H 4.040217 2.643154 2.549977 3.379302 4.249180 16 H 2.916404 2.551104 3.109056 2.709372 3.758749 11 12 13 14 15 11 H 0.000000 12 C 2.127380 0.000000 13 C 2.709259 1.389165 0.000000 14 H 3.055893 1.075987 2.120039 0.000000 15 H 3.758759 2.128408 1.075834 2.434002 0.000000 16 H 2.561301 2.127297 1.074416 3.055814 1.801355 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978175 -1.206225 0.256187 2 1 0 -1.309208 -2.122773 -0.199637 3 1 0 -0.827540 -1.279414 1.317470 4 6 0 -1.407207 0.001939 -0.278619 5 6 0 -0.974739 1.208962 0.255959 6 1 0 -1.793768 0.002458 -1.282769 7 1 0 -1.303413 2.126403 -0.199748 8 1 0 -0.823211 1.281902 1.317137 9 6 0 0.974667 -1.208919 -0.256168 10 1 0 1.303280 -2.126501 0.199300 11 1 0 0.822973 -1.281609 -1.317339 12 6 0 1.407195 -0.002032 0.278628 13 6 0 0.978260 1.206264 -0.255990 14 1 0 1.793711 -0.002762 1.282796 15 1 0 1.309321 2.122674 0.200091 16 1 0 0.827855 1.279687 -1.317290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830106 4.0466918 2.4745974 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 231.8276800024 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) = -231.619291846 A.U. after 9 cycles Convg = 0.7453D-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 -0.000177600 0.000528389 0.000205667 2 1 0.000417919 -0.000222420 -0.000155126 3 1 0.000090755 -0.000000183 -0.000107438 4 6 -0.001265764 0.000008621 -0.000433384 5 6 -0.000129998 -0.000512919 0.000231928 6 1 -0.000234464 -0.000005393 0.000107794 7 1 0.000430204 0.000226638 -0.000171936 8 1 0.000029996 -0.000013918 -0.000103497 9 6 0.000124379 0.000502398 -0.000229351 10 1 -0.000423667 -0.000223066 0.000172768 11 1 -0.000026777 0.000012383 0.000103140 12 6 0.001267590 0.000006408 0.000433183 13 6 0.000182277 -0.000538705 -0.000206617 14 1 0.000235144 0.000006253 -0.000108018 15 1 -0.000423454 0.000225881 0.000153234 16 1 -0.000096541 -0.000000366 0.000107653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267590 RMS 0.000358895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000211234 RMS 0.000082263 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 --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04192 0.04425 0.04871 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06116 Eigenvalues --- 0.06790 0.06810 0.06834 0.09617 0.10208 Eigenvalues --- 0.10345 0.10573 0.12775 0.24746 0.24876 Eigenvalues --- 0.25012 0.26200 0.26941 0.27501 0.27954 Eigenvalues --- 0.28209 0.31690 0.32322 0.32451 0.33060 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R23 R8 1 0.31405 -0.31388 0.23628 -0.23624 0.23578 R21 R6 R25 R9 R22 1 -0.23573 0.16370 -0.16360 0.16067 -0.16059 RFO step: Lambda0=3.051035466D-11 Lambda=-1.71734662D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070361 RMS(Int)= 0.00000119 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 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R2 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R3 2.62512 -0.00004 0.00000 0.00030 0.00030 2.62542 R4 3.81524 0.00007 0.00000 -0.00147 -0.00147 3.81377 R5 4.65010 -0.00005 0.00000 -0.00332 -0.00332 4.64678 R6 4.52186 -0.00007 0.00000 -0.00273 -0.00273 4.51913 R7 5.04970 0.00020 0.00000 0.00154 0.00154 5.05124 R8 4.64981 -0.00006 0.00000 -0.00334 -0.00334 4.64647 R9 4.52322 -0.00009 0.00000 -0.00309 -0.00309 4.52013 R10 5.24546 0.00004 0.00000 -0.00051 -0.00051 5.24495 R11 2.62509 -0.00003 0.00000 0.00032 0.00032 2.62541 R12 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R13 5.04950 0.00021 0.00000 0.00163 0.00163 5.05113 R14 5.24382 0.00005 0.00000 -0.00010 -0.00010 5.24372 R15 5.04998 0.00020 0.00000 0.00150 0.00150 5.05148 R16 5.24615 0.00004 0.00000 -0.00061 -0.00061 5.24554 R17 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R18 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R19 5.04972 0.00021 0.00000 0.00160 0.00160 5.05132 R20 3.81533 0.00007 0.00000 -0.00150 -0.00150 3.81383 R21 4.65000 -0.00006 0.00000 -0.00339 -0.00339 4.64661 R22 4.52330 -0.00009 0.00000 -0.00314 -0.00314 4.52016 R23 4.65036 -0.00005 0.00000 -0.00338 -0.00338 4.64698 R24 5.24435 0.00005 0.00000 -0.00018 -0.00018 5.24418 R25 4.52184 -0.00007 0.00000 -0.00276 -0.00276 4.51908 R26 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R27 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R28 2.62506 -0.00003 0.00000 0.00033 0.00033 2.62539 R29 2.62514 -0.00005 0.00000 0.00030 0.00030 2.62544 R30 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R32 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 A1 1.98627 0.00000 0.00000 -0.00002 -0.00002 1.98624 A2 2.07464 -0.00005 0.00000 0.00044 0.00044 2.07508 A3 1.52766 -0.00014 0.00000 -0.00197 -0.00198 1.52568 A4 1.49688 -0.00010 0.00000 -0.00099 -0.00099 1.49589 A5 2.29448 -0.00015 0.00000 -0.00152 -0.00152 2.29296 A6 2.07468 0.00010 0.00000 0.00002 0.00002 2.07469 A7 1.43778 -0.00010 0.00000 -0.00088 -0.00088 1.43690 A8 2.14346 -0.00008 0.00000 -0.00066 -0.00066 2.14280 A9 2.21768 0.00014 0.00000 0.00189 0.00189 2.21957 A10 1.45756 0.00017 0.00000 0.00162 0.00162 1.45918 A11 0.75996 0.00003 0.00000 0.00053 0.00053 0.76049 A12 0.85143 -0.00002 0.00000 0.00028 0.00028 0.85171 A13 0.86031 -0.00002 0.00000 0.00002 0.00002 0.86032 A14 2.10760 -0.00020 0.00000 -0.00146 -0.00146 2.10614 A15 2.06083 0.00008 0.00000 0.00040 0.00040 2.06124 A16 1.68404 -0.00017 0.00000 -0.00162 -0.00162 1.68242 A17 1.87097 -0.00014 0.00000 -0.00156 -0.00157 1.86940 A18 2.06072 0.00008 0.00000 0.00047 0.00047 2.06119 A19 1.68404 -0.00016 0.00000 -0.00160 -0.00160 1.68244 A20 1.87104 -0.00014 0.00000 -0.00160 -0.00160 1.86945 A21 1.90530 0.00007 0.00000 0.00081 0.00081 1.90612 A22 1.51039 0.00008 0.00000 0.00088 0.00088 1.51126 A23 1.90539 0.00007 0.00000 0.00084 0.00084 1.90623 A24 1.51062 0.00008 0.00000 0.00087 0.00087 1.51149 A25 0.93781 -0.00011 0.00000 -0.00061 -0.00061 0.93719 A26 1.04032 -0.00009 0.00000 -0.00047 -0.00047 1.03985 A27 1.04049 -0.00010 0.00000 -0.00054 -0.00054 1.03996 A28 0.95916 -0.00006 0.00000 -0.00041 -0.00041 0.95875 A29 2.07472 -0.00005 0.00000 0.00043 0.00043 2.07514 A30 2.07485 0.00007 0.00000 -0.00009 -0.00009 2.07476 A31 1.45755 0.00017 0.00000 0.00160 0.00160 1.45915 A32 2.21791 0.00013 0.00000 0.00184 0.00184 2.21975 A33 1.98620 0.00002 0.00000 0.00002 0.00002 1.98622 A34 2.29479 -0.00016 0.00000 -0.00155 -0.00155 2.29324 A35 1.52809 -0.00014 0.00000 -0.00201 -0.00201 1.52608 A36 1.49719 -0.00011 0.00000 -0.00106 -0.00106 1.49613 A37 1.43670 -0.00008 0.00000 -0.00063 -0.00063 1.43607 A38 2.14236 -0.00006 0.00000 -0.00039 -0.00039 2.14197 A39 0.85140 -0.00002 0.00000 0.00028 0.00028 0.85168 A40 0.86017 -0.00001 0.00000 0.00007 0.00007 0.86023 A41 0.75987 0.00003 0.00000 0.00056 0.00056 0.76043 A42 0.75990 0.00003 0.00000 0.00055 0.00055 0.76045 A43 0.85146 -0.00002 0.00000 0.00027 0.00027 0.85172 A44 1.52780 -0.00013 0.00000 -0.00197 -0.00197 1.52583 A45 1.43691 -0.00008 0.00000 -0.00064 -0.00064 1.43627 A46 2.21785 0.00013 0.00000 0.00184 0.00184 2.21969 A47 0.86020 -0.00001 0.00000 0.00006 0.00006 0.86025 A48 1.49726 -0.00011 0.00000 -0.00105 -0.00105 1.49620 A49 2.14246 -0.00006 0.00000 -0.00039 -0.00039 2.14207 A50 2.29473 -0.00015 0.00000 -0.00153 -0.00153 2.29320 A51 1.45764 0.00016 0.00000 0.00158 0.00159 1.45922 A52 1.98621 0.00002 0.00000 0.00002 0.00002 1.98623 A53 2.07478 -0.00005 0.00000 0.00042 0.00042 2.07520 A54 2.07485 0.00007 0.00000 -0.00009 -0.00009 2.07476 A55 0.93781 -0.00011 0.00000 -0.00062 -0.00062 0.93720 A56 1.04049 -0.00010 0.00000 -0.00053 -0.00053 1.03995 A57 1.68414 -0.00017 0.00000 -0.00163 -0.00164 1.68251 A58 1.90519 0.00007 0.00000 0.00086 0.00086 1.90604 A59 1.04036 -0.00009 0.00000 -0.00048 -0.00048 1.03988 A60 0.95919 -0.00006 0.00000 -0.00041 -0.00042 0.95877 A61 1.87100 -0.00014 0.00000 -0.00158 -0.00158 1.86942 A62 1.51038 0.00008 0.00000 0.00089 0.00089 1.51127 A63 1.68396 -0.00017 0.00000 -0.00159 -0.00159 1.68237 A64 1.90543 0.00007 0.00000 0.00080 0.00080 1.90623 A65 1.87106 -0.00014 0.00000 -0.00159 -0.00160 1.86947 A66 1.51054 0.00008 0.00000 0.00086 0.00086 1.51141 A67 2.10760 -0.00020 0.00000 -0.00146 -0.00146 2.10614 A68 2.06071 0.00008 0.00000 0.00047 0.00047 2.06118 A69 2.06084 0.00008 0.00000 0.00040 0.00040 2.06125 A70 0.85137 -0.00002 0.00000 0.00029 0.00029 0.85166 A71 0.86028 -0.00002 0.00000 0.00003 0.00002 0.86030 A72 1.45745 0.00017 0.00000 0.00163 0.00164 1.45909 A73 2.29450 -0.00015 0.00000 -0.00153 -0.00153 2.29297 A74 0.75994 0.00003 0.00000 0.00054 0.00054 0.76048 A75 2.21770 0.00014 0.00000 0.00190 0.00190 2.21960 A76 1.52791 -0.00014 0.00000 -0.00201 -0.00202 1.52590 A77 1.43763 -0.00010 0.00000 -0.00088 -0.00088 1.43676 A78 1.49677 -0.00010 0.00000 -0.00099 -0.00099 1.49578 A79 2.14343 -0.00008 0.00000 -0.00067 -0.00067 2.14277 A80 2.07458 -0.00005 0.00000 0.00045 0.00045 2.07503 A81 2.07466 0.00010 0.00000 0.00002 0.00002 2.07468 A82 1.98627 0.00000 0.00000 -0.00002 -0.00002 1.98625 D1 -3.11055 0.00018 0.00000 0.00245 0.00245 -3.10809 D2 -0.32276 0.00009 0.00000 0.00071 0.00071 -0.32206 D3 -2.34387 0.00009 0.00000 0.00060 0.00060 -2.34328 D4 -1.98745 0.00004 0.00000 0.00041 0.00041 -1.98704 D5 0.62225 0.00009 0.00000 0.00168 0.00167 0.62393 D6 -2.87315 0.00000 0.00000 -0.00007 -0.00007 -2.87322 D7 1.38893 0.00000 0.00000 -0.00018 -0.00018 1.38874 D8 1.74535 -0.00005 0.00000 -0.00037 -0.00037 1.74498 D9 -1.17717 0.00004 0.00000 0.00154 0.00153 -1.17564 D10 1.61061 -0.00005 0.00000 -0.00021 -0.00021 1.61040 D11 -0.41049 -0.00005 0.00000 -0.00032 -0.00032 -0.41082 D12 -0.05408 -0.00009 0.00000 -0.00051 -0.00051 -0.05458 D13 -0.76675 0.00009 0.00000 0.00186 0.00186 -0.76489 D14 2.02103 0.00000 0.00000 0.00012 0.00012 2.02115 D15 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D16 0.35634 -0.00005 0.00000 -0.00018 -0.00018 0.35617 D17 2.54526 0.00005 0.00000 0.00120 0.00120 2.54646 D18 3.00381 0.00006 0.00000 0.00128 0.00128 3.00509 D19 2.15083 0.00003 0.00000 0.00152 0.00152 2.15235 D20 -1.98989 0.00006 0.00000 0.00149 0.00149 -1.98840 D21 0.39457 0.00002 0.00000 -0.00034 -0.00034 0.39424 D22 0.85312 0.00003 0.00000 -0.00026 -0.00026 0.85287 D23 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D24 2.14261 0.00003 0.00000 -0.00005 -0.00005 2.14256 D25 3.09913 0.00001 0.00000 0.00009 0.00009 3.09922 D26 -2.72550 0.00002 0.00000 0.00017 0.00017 -2.72533 D27 2.70470 -0.00001 0.00000 0.00041 0.00041 2.70512 D28 -1.43602 0.00002 0.00000 0.00038 0.00038 -1.43564 D29 2.07233 -0.00004 0.00000 -0.00052 -0.00052 2.07181 D30 2.53088 -0.00004 0.00000 -0.00044 -0.00044 2.53044 D31 1.67790 -0.00007 0.00000 -0.00019 -0.00019 1.67771 D32 -2.46282 -0.00003 0.00000 -0.00023 -0.00023 -2.46305 D33 2.02622 0.00007 0.00000 0.00093 0.00093 2.02715 D34 3.11094 -0.00019 0.00000 -0.00252 -0.00252 3.10843 D35 -0.62154 -0.00009 0.00000 -0.00186 -0.00186 -0.62341 D36 0.76675 -0.00009 0.00000 -0.00187 -0.00187 0.76488 D37 1.17663 -0.00005 0.00000 -0.00149 -0.00149 1.17514 D38 0.32314 -0.00010 0.00000 -0.00076 -0.00076 0.32238 D39 2.87384 -0.00001 0.00000 -0.00010 -0.00010 2.87373 D40 -2.02106 0.00000 0.00000 -0.00011 -0.00011 -2.02117 D41 -1.61117 0.00004 0.00000 0.00027 0.00027 -1.61090 D42 2.34411 -0.00009 0.00000 -0.00064 -0.00064 2.34347 D43 -1.38838 0.00000 0.00000 0.00002 0.00002 -1.38836 D44 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D45 0.40980 0.00004 0.00000 0.00039 0.00039 0.41019 D46 1.98756 -0.00005 0.00000 -0.00045 -0.00045 1.98711 D47 -1.74493 0.00004 0.00000 0.00021 0.00021 -1.74472 D48 -0.35664 0.00005 0.00000 0.00020 0.00020 -0.35644 D49 0.05325 0.00009 0.00000 0.00058 0.00058 0.05382 D50 2.70492 -0.00001 0.00000 0.00038 0.00038 2.70530 D51 1.67816 -0.00006 0.00000 -0.00024 -0.00024 1.67792 D52 2.15125 0.00003 0.00000 0.00145 0.00144 2.15269 D53 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00016 D54 -1.43595 0.00003 0.00000 0.00042 0.00042 -1.43552 D55 -2.46270 -0.00003 0.00000 -0.00020 -0.00020 -2.46290 D56 -1.98962 0.00007 0.00000 0.00149 0.00149 -1.98813 D57 2.14249 0.00004 0.00000 0.00003 0.00002 2.14252 D58 3.09934 0.00001 0.00000 0.00005 0.00006 3.09940 D59 2.07258 -0.00004 0.00000 -0.00056 -0.00056 2.07202 D60 2.54567 0.00005 0.00000 0.00112 0.00112 2.54679 D61 0.39459 0.00002 0.00000 -0.00034 -0.00034 0.39425 D62 -2.72535 0.00001 0.00000 0.00014 0.00014 -2.72521 D63 2.53107 -0.00004 0.00000 -0.00048 -0.00048 2.53060 D64 3.00416 0.00005 0.00000 0.00121 0.00121 3.00536 D65 0.85308 0.00002 0.00000 -0.00025 -0.00026 0.85283 D66 0.90428 -0.00004 0.00000 -0.00056 -0.00056 0.90371 D67 -2.70484 0.00001 0.00000 -0.00040 -0.00040 -2.70524 D68 -1.67802 0.00007 0.00000 0.00021 0.00021 -1.67781 D69 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D70 -2.15036 -0.00003 0.00000 -0.00157 -0.00157 -2.15193 D71 1.43588 -0.00002 0.00000 -0.00036 -0.00036 1.43551 D72 2.46269 0.00003 0.00000 0.00025 0.00025 2.46294 D73 -2.14233 -0.00003 0.00000 0.00003 0.00003 -2.14230 D74 1.99036 -0.00006 0.00000 -0.00154 -0.00153 1.98882 D75 -3.09957 -0.00001 0.00000 -0.00005 -0.00005 -3.09962 D76 -2.07276 0.00004 0.00000 0.00056 0.00056 -2.07220 D77 -0.39459 -0.00002 0.00000 0.00034 0.00034 -0.39425 D78 -2.54509 -0.00005 0.00000 -0.00122 -0.00122 -2.54631 D79 2.72503 -0.00002 0.00000 -0.00013 -0.00013 2.72490 D80 -2.53135 0.00004 0.00000 0.00049 0.00049 -2.53086 D81 -0.85318 -0.00003 0.00000 0.00026 0.00026 -0.85291 D82 -3.00368 -0.00006 0.00000 -0.00130 -0.00130 -3.00498 D83 -0.39458 -0.00002 0.00000 0.00034 0.00034 -0.39424 D84 -0.85310 -0.00002 0.00000 0.00026 0.00026 -0.85285 D85 0.00017 0.00000 0.00000 -0.00002 -0.00002 0.00016 D86 -2.14214 -0.00004 0.00000 -0.00005 -0.00005 -2.14219 D87 -2.54550 -0.00005 0.00000 -0.00114 -0.00114 -2.54665 D88 -3.00403 -0.00005 0.00000 -0.00123 -0.00123 -3.00526 D89 -2.15075 -0.00003 0.00000 -0.00150 -0.00150 -2.15225 D90 1.99012 -0.00007 0.00000 -0.00154 -0.00154 1.98858 D91 -3.09978 -0.00001 0.00000 -0.00002 -0.00002 -3.09979 D92 2.72488 -0.00001 0.00000 -0.00010 -0.00010 2.72478 D93 -2.70502 0.00001 0.00000 -0.00037 -0.00037 -2.70540 D94 1.43585 -0.00003 0.00000 -0.00041 -0.00041 1.43544 D95 -2.07301 0.00004 0.00000 0.00061 0.00061 -2.07240 D96 -2.53154 0.00004 0.00000 0.00052 0.00052 -2.53101 D97 -1.67826 0.00006 0.00000 0.00025 0.00025 -1.67801 D98 2.46261 0.00003 0.00000 0.00021 0.00021 2.46283 D99 2.02585 0.00007 0.00000 0.00097 0.00097 2.02682 D100 0.90461 -0.00004 0.00000 -0.00060 -0.00060 0.90401 D101 -0.41040 -0.00004 0.00000 -0.00033 -0.00033 -0.41072 D102 -0.05394 -0.00009 0.00000 -0.00051 -0.00051 -0.05445 D103 -1.17713 0.00005 0.00000 0.00155 0.00155 -1.17558 D104 1.61067 -0.00004 0.00000 -0.00022 -0.00022 1.61045 D105 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D106 0.35636 -0.00004 0.00000 -0.00017 -0.00017 0.35619 D107 -0.76682 0.00009 0.00000 0.00188 0.00188 -0.76494 D108 2.02098 0.00000 0.00000 0.00012 0.00012 2.02110 D109 -2.34429 0.00009 0.00000 0.00065 0.00065 -2.34364 D110 -1.98783 0.00005 0.00000 0.00047 0.00047 -1.98737 D111 -3.11102 0.00018 0.00000 0.00252 0.00252 -3.10850 D112 -0.32322 0.00010 0.00000 0.00076 0.00076 -0.32246 D113 1.38805 0.00000 0.00000 0.00002 0.00002 1.38807 D114 1.74451 -0.00004 0.00000 -0.00016 -0.00016 1.74435 D115 0.62132 0.00009 0.00000 0.00190 0.00189 0.62322 D116 -2.87407 0.00001 0.00000 0.00013 0.00013 -2.87393 D117 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D118 0.40993 0.00005 0.00000 0.00038 0.00038 0.41031 D119 2.34365 -0.00009 0.00000 -0.00058 -0.00058 2.34307 D120 -1.38928 0.00000 0.00000 0.00023 0.00023 -1.38906 D121 -0.35659 0.00005 0.00000 0.00020 0.00020 -0.35639 D122 0.05341 0.00010 0.00000 0.00057 0.00057 0.05398 D123 1.98713 -0.00004 0.00000 -0.00039 -0.00039 1.98674 D124 -1.74580 0.00005 0.00000 0.00042 0.00042 -1.74538 D125 0.76675 -0.00009 0.00000 -0.00187 -0.00186 0.76489 D126 1.17676 -0.00004 0.00000 -0.00149 -0.00149 1.17526 D127 3.11047 -0.00018 0.00000 -0.00246 -0.00245 3.10802 D128 -0.62246 -0.00009 0.00000 -0.00165 -0.00164 -0.62410 D129 -2.02102 0.00000 0.00000 -0.00011 -0.00011 -2.02114 D130 -1.61101 0.00005 0.00000 0.00026 0.00026 -1.61076 D131 0.32270 -0.00009 0.00000 -0.00070 -0.00070 0.32200 D132 2.87296 0.00000 0.00000 0.00011 0.00011 2.87306 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-8.579481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981010 -1.207258 0.236344 2 1 0 -1.300025 -2.124978 -0.225806 3 1 0 -0.850702 -1.279992 1.300260 4 6 0 -1.402781 -0.000099 -0.306855 5 6 0 -0.981087 1.207214 0.236052 6 1 0 -1.769888 -0.000208 -1.318246 7 1 0 -1.300376 2.124834 -0.226085 8 1 0 -0.850297 1.280137 1.299900 9 6 0 0.981038 -1.207175 -0.236245 10 1 0 1.300288 -2.124919 0.225674 11 1 0 0.850107 -1.279873 -1.300091 12 6 0 1.402778 0.000018 0.306861 13 6 0 0.981085 1.207294 -0.236165 14 1 0 1.769844 -0.000067 1.318267 15 1 0 1.300109 2.124893 0.226219 16 1 0 0.850972 1.280241 -1.300089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075901 0.000000 3 H 1.074331 1.801324 0.000000 4 C 1.389313 2.128906 2.127378 0.000000 5 C 2.414472 3.379132 2.708455 1.389308 0.000000 6 H 2.120389 2.434921 3.056030 1.075955 2.120358 7 H 3.379153 4.249812 3.758294 2.128932 1.075892 8 H 2.708389 3.758303 2.560129 2.127417 1.074335 9 C 2.018161 2.458805 2.391950 2.672941 3.146788 10 H 2.458970 2.639216 2.548606 3.479228 4.038302 11 H 2.391421 2.547814 3.107181 2.774859 3.449436 12 C 2.673001 3.479150 2.775507 2.871900 2.673041 13 C 3.146926 4.038268 3.450020 2.673127 2.018194 14 H 3.192971 4.040235 2.916469 3.564628 3.193171 15 H 4.038172 5.002642 4.168069 3.479277 2.458880 16 H 3.450280 4.168499 4.026450 2.775821 2.391966 6 7 8 9 10 6 H 0.000000 7 H 2.434967 0.000000 8 H 3.056079 1.801308 0.000000 9 C 3.192976 4.038222 3.449674 0.000000 10 H 4.040305 5.002793 4.168139 1.075891 0.000000 11 H 2.915861 4.167745 4.025541 1.074335 1.801311 12 C 3.564658 3.479355 2.775099 1.389297 2.128956 13 C 3.193245 2.459074 2.391393 2.414469 3.379175 14 H 4.413718 4.040604 2.916230 2.120338 2.435002 15 H 4.040583 2.639527 2.547675 3.379106 4.249812 16 H 2.916982 2.548552 3.107130 2.708490 3.758317 11 12 13 14 15 11 H 0.000000 12 C 2.127407 0.000000 13 C 2.708338 1.389322 0.000000 14 H 3.056079 1.075955 2.120405 0.000000 15 H 3.758265 2.128882 1.075901 2.434887 0.000000 16 H 2.560114 2.127381 1.074331 3.056028 1.801327 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977046 -1.206381 0.256413 2 1 0 -1.306323 -2.123787 -0.199115 3 1 0 -0.824970 -1.279289 1.317424 4 6 0 -1.408793 0.001189 -0.277964 5 6 0 -0.974937 1.208090 0.256204 6 1 0 -1.796606 0.001465 -1.281598 7 1 0 -1.302821 2.126024 -0.199243 8 1 0 -0.822247 1.280839 1.317142 9 6 0 0.974877 -1.208053 -0.256394 10 1 0 1.302717 -2.126110 0.198836 11 1 0 0.822046 -1.280576 -1.317327 12 6 0 1.408783 -0.001271 0.277972 13 6 0 0.977117 1.206415 -0.256233 14 1 0 1.796554 -0.001742 1.281622 15 1 0 1.306408 2.123700 0.199528 16 1 0 0.825235 1.279536 -1.317257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851981 4.0452723 2.4744540 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 231.8299046706 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) = -231.619306163 A.U. after 8 cycles Convg = 0.5903D-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 -0.000222889 0.000412727 0.000162888 2 1 0.000316606 -0.000159803 -0.000105043 3 1 0.000014526 0.000003570 -0.000040116 4 6 -0.000754042 0.000006908 -0.000297648 5 6 -0.000191847 -0.000415678 0.000186262 6 1 -0.000219170 -0.000001417 0.000097371 7 1 0.000329570 0.000163298 -0.000117680 8 1 -0.000030156 -0.000008472 -0.000037789 9 6 0.000187668 0.000408166 -0.000183396 10 1 -0.000324443 -0.000160524 0.000118741 11 1 0.000031853 0.000007026 0.000037945 12 6 0.000755325 0.000003081 0.000297683 13 6 0.000226117 -0.000420134 -0.000164442 14 1 0.000219929 0.000002883 -0.000097630 15 1 -0.000320763 0.000162503 0.000103041 16 1 -0.000018283 -0.000004135 0.000039813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755325 RMS 0.000249685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136214 RMS 0.000058289 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 --- -0.02286 0.01506 0.01740 0.01892 0.02044 Eigenvalues --- 0.02378 0.02683 0.03235 0.03704 0.03988 Eigenvalues --- 0.04108 0.04157 0.04191 0.04482 0.04950 Eigenvalues --- 0.04970 0.05180 0.05330 0.05790 0.05984 Eigenvalues --- 0.06119 0.06813 0.06840 0.09619 0.10197 Eigenvalues --- 0.10209 0.10574 0.11549 0.24757 0.24877 Eigenvalues --- 0.25023 0.25982 0.26947 0.27512 0.27782 Eigenvalues --- 0.28210 0.31682 0.32327 0.32435 0.33060 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R8 R23 1 0.31446 -0.31358 0.23654 0.23604 -0.23581 R21 R6 R25 R9 R22 1 -0.23531 0.16400 -0.16324 0.16097 -0.16020 RFO step: Lambda0=2.558505664D-11 Lambda=-2.62438586D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147330 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 0.00007 0.00000 0.00016 0.00016 2.03331 R2 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02997 R3 2.62542 -0.00006 0.00000 0.00022 0.00022 2.62564 R4 3.81377 0.00007 0.00000 -0.00068 -0.00068 3.81309 R5 4.64678 -0.00003 0.00000 -0.00591 -0.00591 4.64087 R6 4.51913 -0.00002 0.00000 -0.00307 -0.00307 4.51606 R7 5.05124 0.00013 0.00000 0.00430 0.00430 5.05554 R8 4.64647 -0.00003 0.00000 -0.00583 -0.00583 4.64064 R9 4.52013 -0.00003 0.00000 -0.00394 -0.00395 4.51618 R10 5.24495 0.00003 0.00000 0.00024 0.00025 5.24519 R11 2.62541 -0.00006 0.00000 0.00023 0.00023 2.62564 R12 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R13 5.05113 0.00014 0.00000 0.00444 0.00444 5.05557 R14 5.24372 0.00004 0.00000 0.00132 0.00133 5.24505 R15 5.05148 0.00013 0.00000 0.00419 0.00420 5.05568 R16 5.24554 0.00003 0.00000 -0.00003 -0.00003 5.24551 R17 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R18 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02998 R19 5.05132 0.00014 0.00000 0.00436 0.00437 5.05568 R20 3.81383 0.00007 0.00000 -0.00073 -0.00073 3.81310 R21 4.64661 -0.00003 0.00000 -0.00594 -0.00595 4.64066 R22 4.52016 -0.00003 0.00000 -0.00403 -0.00404 4.51612 R23 4.64698 -0.00003 0.00000 -0.00604 -0.00605 4.64093 R24 5.24418 0.00004 0.00000 0.00111 0.00112 5.24529 R25 4.51908 -0.00002 0.00000 -0.00312 -0.00312 4.51595 R26 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R27 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02998 R28 2.62539 -0.00006 0.00000 0.00025 0.00025 2.62564 R29 2.62544 -0.00006 0.00000 0.00021 0.00021 2.62564 R30 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R31 2.03316 0.00007 0.00000 0.00015 0.00016 2.03331 R32 2.03019 -0.00003 0.00000 -0.00023 -0.00023 2.02996 A1 1.98624 0.00000 0.00000 0.00003 0.00002 1.98626 A2 2.07508 -0.00003 0.00000 0.00137 0.00138 2.07646 A3 1.52568 -0.00010 0.00000 -0.00471 -0.00472 1.52096 A4 1.49589 -0.00007 0.00000 -0.00238 -0.00238 1.49351 A5 2.29296 -0.00012 0.00000 -0.00392 -0.00392 2.28904 A6 2.07469 0.00007 0.00000 -0.00007 -0.00007 2.07462 A7 1.43690 -0.00006 0.00000 -0.00151 -0.00151 1.43539 A8 2.14280 -0.00005 0.00000 -0.00144 -0.00145 2.14136 A9 2.21957 0.00009 0.00000 0.00350 0.00350 2.22307 A10 1.45918 0.00012 0.00000 0.00317 0.00318 1.46235 A11 0.76049 0.00001 0.00000 0.00080 0.00080 0.76129 A12 0.85171 -0.00002 0.00000 0.00037 0.00037 0.85208 A13 0.86032 -0.00002 0.00000 -0.00034 -0.00034 0.85999 A14 2.10614 -0.00014 0.00000 -0.00286 -0.00287 2.10327 A15 2.06124 0.00006 0.00000 0.00097 0.00097 2.06220 A16 1.68242 -0.00012 0.00000 -0.00317 -0.00318 1.67924 A17 1.86940 -0.00010 0.00000 -0.00314 -0.00315 1.86625 A18 2.06119 0.00006 0.00000 0.00108 0.00108 2.06227 A19 1.68244 -0.00012 0.00000 -0.00315 -0.00315 1.67929 A20 1.86945 -0.00010 0.00000 -0.00319 -0.00319 1.86625 A21 1.90612 0.00005 0.00000 0.00206 0.00207 1.90818 A22 1.51126 0.00006 0.00000 0.00229 0.00229 1.51355 A23 1.90623 0.00005 0.00000 0.00208 0.00209 1.90831 A24 1.51149 0.00006 0.00000 0.00222 0.00223 1.51371 A25 0.93719 -0.00009 0.00000 -0.00160 -0.00160 0.93559 A26 1.03985 -0.00007 0.00000 -0.00141 -0.00141 1.03844 A27 1.03996 -0.00008 0.00000 -0.00151 -0.00151 1.03845 A28 0.95875 -0.00006 0.00000 -0.00133 -0.00133 0.95742 A29 2.07514 -0.00003 0.00000 0.00129 0.00130 2.07645 A30 2.07476 0.00005 0.00000 -0.00015 -0.00015 2.07460 A31 1.45915 0.00012 0.00000 0.00315 0.00315 1.46230 A32 2.21975 0.00009 0.00000 0.00340 0.00340 2.22315 A33 1.98622 0.00001 0.00000 0.00003 0.00002 1.98625 A34 2.29324 -0.00012 0.00000 -0.00405 -0.00406 2.28919 A35 1.52608 -0.00010 0.00000 -0.00487 -0.00487 1.52120 A36 1.49613 -0.00008 0.00000 -0.00256 -0.00255 1.49358 A37 1.43607 -0.00005 0.00000 -0.00094 -0.00094 1.43513 A38 2.14197 -0.00004 0.00000 -0.00080 -0.00080 2.14118 A39 0.85168 -0.00002 0.00000 0.00039 0.00039 0.85208 A40 0.86023 -0.00001 0.00000 -0.00026 -0.00026 0.85997 A41 0.76043 0.00002 0.00000 0.00088 0.00088 0.76131 A42 0.76045 0.00001 0.00000 0.00086 0.00086 0.76131 A43 0.85172 -0.00002 0.00000 0.00037 0.00037 0.85210 A44 1.52583 -0.00010 0.00000 -0.00476 -0.00476 1.52108 A45 1.43627 -0.00005 0.00000 -0.00098 -0.00098 1.43529 A46 2.21969 0.00009 0.00000 0.00340 0.00341 2.22310 A47 0.86025 -0.00001 0.00000 -0.00028 -0.00028 0.85998 A48 1.49620 -0.00008 0.00000 -0.00255 -0.00255 1.49366 A49 2.14207 -0.00004 0.00000 -0.00081 -0.00081 2.14126 A50 2.29320 -0.00012 0.00000 -0.00401 -0.00401 2.28918 A51 1.45922 0.00011 0.00000 0.00312 0.00312 1.46234 A52 1.98623 0.00001 0.00000 0.00002 0.00002 1.98625 A53 2.07520 -0.00003 0.00000 0.00126 0.00127 2.07647 A54 2.07476 0.00005 0.00000 -0.00016 -0.00016 2.07460 A55 0.93720 -0.00009 0.00000 -0.00161 -0.00161 0.93559 A56 1.03995 -0.00008 0.00000 -0.00150 -0.00150 1.03845 A57 1.68251 -0.00012 0.00000 -0.00321 -0.00321 1.67929 A58 1.90604 0.00005 0.00000 0.00213 0.00214 1.90818 A59 1.03988 -0.00007 0.00000 -0.00143 -0.00143 1.03845 A60 0.95877 -0.00006 0.00000 -0.00134 -0.00134 0.95743 A61 1.86942 -0.00010 0.00000 -0.00317 -0.00317 1.86625 A62 1.51127 0.00006 0.00000 0.00229 0.00229 1.51356 A63 1.68237 -0.00012 0.00000 -0.00312 -0.00312 1.67925 A64 1.90623 0.00005 0.00000 0.00202 0.00203 1.90826 A65 1.86947 -0.00010 0.00000 -0.00319 -0.00319 1.86628 A66 1.51141 0.00006 0.00000 0.00224 0.00224 1.51365 A67 2.10614 -0.00014 0.00000 -0.00286 -0.00286 2.10327 A68 2.06118 0.00006 0.00000 0.00107 0.00107 2.06225 A69 2.06125 0.00006 0.00000 0.00097 0.00097 2.06222 A70 0.85166 -0.00002 0.00000 0.00040 0.00040 0.85206 A71 0.86030 -0.00002 0.00000 -0.00032 -0.00033 0.85998 A72 1.45909 0.00012 0.00000 0.00321 0.00321 1.46230 A73 2.29297 -0.00012 0.00000 -0.00394 -0.00395 2.28902 A74 0.76048 0.00001 0.00000 0.00082 0.00082 0.76130 A75 2.21960 0.00009 0.00000 0.00351 0.00351 2.22311 A76 1.52590 -0.00010 0.00000 -0.00482 -0.00482 1.52107 A77 1.43676 -0.00006 0.00000 -0.00150 -0.00150 1.43526 A78 1.49578 -0.00007 0.00000 -0.00237 -0.00237 1.49341 A79 2.14277 -0.00005 0.00000 -0.00146 -0.00146 2.14131 A80 2.07503 -0.00003 0.00000 0.00140 0.00141 2.07644 A81 2.07468 0.00007 0.00000 -0.00006 -0.00006 2.07462 A82 1.98625 0.00000 0.00000 0.00003 0.00002 1.98627 D1 -3.10809 0.00013 0.00000 0.00525 0.00524 -3.10286 D2 -0.32206 0.00008 0.00000 0.00292 0.00292 -0.31914 D3 -2.34328 0.00007 0.00000 0.00212 0.00211 -2.34116 D4 -1.98704 0.00004 0.00000 0.00171 0.00171 -1.98533 D5 0.62393 0.00006 0.00000 0.00283 0.00282 0.62675 D6 -2.87322 0.00001 0.00000 0.00050 0.00050 -2.87272 D7 1.38874 0.00001 0.00000 -0.00030 -0.00030 1.38844 D8 1.74498 -0.00002 0.00000 -0.00071 -0.00071 1.74427 D9 -1.17564 0.00002 0.00000 0.00250 0.00249 -1.17315 D10 1.61040 -0.00002 0.00000 0.00017 0.00017 1.61057 D11 -0.41082 -0.00003 0.00000 -0.00063 -0.00064 -0.41145 D12 -0.05458 -0.00006 0.00000 -0.00104 -0.00104 -0.05562 D13 -0.76489 0.00005 0.00000 0.00315 0.00315 -0.76174 D14 2.02115 0.00001 0.00000 0.00083 0.00083 2.02198 D15 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D16 0.35617 -0.00003 0.00000 -0.00039 -0.00038 0.35578 D17 2.54646 0.00004 0.00000 0.00280 0.00280 2.54925 D18 3.00509 0.00005 0.00000 0.00300 0.00300 3.00808 D19 2.15235 0.00002 0.00000 0.00325 0.00325 2.15560 D20 -1.98840 0.00005 0.00000 0.00354 0.00353 -1.98487 D21 0.39424 0.00002 0.00000 -0.00049 -0.00049 0.39374 D22 0.85287 0.00002 0.00000 -0.00029 -0.00029 0.85257 D23 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D24 2.14256 0.00003 0.00000 0.00024 0.00024 2.14280 D25 3.09922 0.00001 0.00000 0.00020 0.00020 3.09942 D26 -2.72533 0.00002 0.00000 0.00040 0.00040 -2.72494 D27 2.70512 -0.00001 0.00000 0.00065 0.00065 2.70577 D28 -1.43564 0.00002 0.00000 0.00093 0.00093 -1.43470 D29 2.07181 -0.00003 0.00000 -0.00093 -0.00093 2.07088 D30 2.53044 -0.00002 0.00000 -0.00073 -0.00073 2.52971 D31 1.67771 -0.00005 0.00000 -0.00047 -0.00047 1.67723 D32 -2.46305 -0.00002 0.00000 -0.00019 -0.00019 -2.46324 D33 2.02715 0.00005 0.00000 0.00198 0.00199 2.02914 D34 3.10843 -0.00013 0.00000 -0.00547 -0.00546 3.10297 D35 -0.62341 -0.00006 0.00000 -0.00332 -0.00332 -0.62672 D36 0.76488 -0.00005 0.00000 -0.00316 -0.00316 0.76172 D37 1.17514 -0.00002 0.00000 -0.00231 -0.00230 1.17284 D38 0.32238 -0.00009 0.00000 -0.00312 -0.00312 0.31926 D39 2.87373 -0.00002 0.00000 -0.00098 -0.00098 2.87276 D40 -2.02117 -0.00001 0.00000 -0.00082 -0.00082 -2.02199 D41 -1.61090 0.00002 0.00000 0.00004 0.00004 -1.61087 D42 2.34347 -0.00008 0.00000 -0.00228 -0.00227 2.34120 D43 -1.38836 -0.00001 0.00000 -0.00013 -0.00013 -1.38849 D44 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D45 0.41019 0.00003 0.00000 0.00088 0.00088 0.41107 D46 1.98711 -0.00005 0.00000 -0.00181 -0.00181 1.98530 D47 -1.74472 0.00002 0.00000 0.00033 0.00033 -1.74440 D48 -0.35644 0.00003 0.00000 0.00049 0.00049 -0.35596 D49 0.05382 0.00006 0.00000 0.00134 0.00134 0.05517 D50 2.70530 -0.00001 0.00000 0.00053 0.00053 2.70583 D51 1.67792 -0.00005 0.00000 -0.00065 -0.00065 1.67728 D52 2.15269 0.00002 0.00000 0.00300 0.00299 2.15568 D53 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00010 D54 -1.43552 0.00002 0.00000 0.00094 0.00094 -1.43458 D55 -2.46290 -0.00002 0.00000 -0.00024 -0.00024 -2.46314 D56 -1.98813 0.00005 0.00000 0.00341 0.00340 -1.98473 D57 2.14252 0.00003 0.00000 0.00036 0.00036 2.14287 D58 3.09940 0.00001 0.00000 0.00008 0.00008 3.09948 D59 2.07202 -0.00003 0.00000 -0.00110 -0.00110 2.07092 D60 2.54679 0.00004 0.00000 0.00255 0.00254 2.54933 D61 0.39425 0.00002 0.00000 -0.00050 -0.00050 0.39375 D62 -2.72521 0.00002 0.00000 0.00032 0.00032 -2.72489 D63 2.53060 -0.00002 0.00000 -0.00086 -0.00085 2.52974 D64 3.00536 0.00005 0.00000 0.00279 0.00278 3.00814 D65 0.85283 0.00002 0.00000 -0.00026 -0.00026 0.85257 D66 0.90371 -0.00003 0.00000 -0.00101 -0.00101 0.90270 D67 -2.70524 0.00001 0.00000 -0.00061 -0.00061 -2.70585 D68 -1.67781 0.00005 0.00000 0.00052 0.00052 -1.67729 D69 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D70 -2.15193 -0.00002 0.00000 -0.00340 -0.00340 -2.15533 D71 1.43551 -0.00002 0.00000 -0.00089 -0.00089 1.43463 D72 2.46294 0.00002 0.00000 0.00024 0.00024 2.46318 D73 -2.14230 -0.00003 0.00000 -0.00032 -0.00032 -2.14262 D74 1.98882 -0.00005 0.00000 -0.00368 -0.00368 1.98515 D75 -3.09962 -0.00001 0.00000 -0.00007 -0.00007 -3.09969 D76 -2.07220 0.00003 0.00000 0.00106 0.00106 -2.07113 D77 -0.39425 -0.00002 0.00000 0.00050 0.00050 -0.39375 D78 -2.54631 -0.00004 0.00000 -0.00286 -0.00286 -2.54917 D79 2.72490 -0.00002 0.00000 -0.00025 -0.00026 2.72464 D80 -2.53086 0.00002 0.00000 0.00088 0.00087 -2.52998 D81 -0.85291 -0.00002 0.00000 0.00031 0.00031 -0.85260 D82 -3.00498 -0.00005 0.00000 -0.00305 -0.00304 -3.00802 D83 -0.39424 -0.00002 0.00000 0.00049 0.00050 -0.39374 D84 -0.85285 -0.00002 0.00000 0.00027 0.00027 -0.85258 D85 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00010 D86 -2.14219 -0.00003 0.00000 -0.00045 -0.00045 -2.14265 D87 -2.54665 -0.00004 0.00000 -0.00261 -0.00260 -2.54925 D88 -3.00526 -0.00005 0.00000 -0.00284 -0.00283 -3.00809 D89 -2.15225 -0.00002 0.00000 -0.00315 -0.00315 -2.15540 D90 1.98858 -0.00005 0.00000 -0.00356 -0.00355 1.98503 D91 -3.09979 -0.00001 0.00000 0.00004 0.00004 -3.09975 D92 2.72478 -0.00002 0.00000 -0.00018 -0.00019 2.72460 D93 -2.70540 0.00001 0.00000 -0.00050 -0.00051 -2.70590 D94 1.43544 -0.00002 0.00000 -0.00090 -0.00090 1.43453 D95 -2.07240 0.00003 0.00000 0.00123 0.00123 -2.07118 D96 -2.53101 0.00002 0.00000 0.00100 0.00100 -2.53001 D97 -1.67801 0.00005 0.00000 0.00068 0.00068 -1.67733 D98 2.46283 0.00002 0.00000 0.00028 0.00028 2.46311 D99 2.02682 0.00005 0.00000 0.00210 0.00210 2.02892 D100 0.90401 -0.00003 0.00000 -0.00111 -0.00111 0.90290 D101 -0.41072 -0.00003 0.00000 -0.00070 -0.00070 -0.41142 D102 -0.05445 -0.00006 0.00000 -0.00113 -0.00113 -0.05558 D103 -1.17558 0.00002 0.00000 0.00247 0.00246 -1.17312 D104 1.61045 -0.00002 0.00000 0.00012 0.00012 1.61057 D105 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D106 0.35619 -0.00003 0.00000 -0.00040 -0.00040 0.35579 D107 -0.76494 0.00005 0.00000 0.00319 0.00319 -0.76175 D108 2.02110 0.00001 0.00000 0.00084 0.00084 2.02194 D109 -2.34364 0.00008 0.00000 0.00231 0.00231 -2.34134 D110 -1.98737 0.00005 0.00000 0.00188 0.00188 -1.98549 D111 -3.10850 0.00013 0.00000 0.00547 0.00547 -3.10303 D112 -0.32246 0.00009 0.00000 0.00312 0.00312 -0.31934 D113 1.38807 0.00001 0.00000 0.00025 0.00025 1.38833 D114 1.74435 -0.00002 0.00000 -0.00018 -0.00017 1.74417 D115 0.62322 0.00006 0.00000 0.00342 0.00341 0.62663 D116 -2.87393 0.00002 0.00000 0.00107 0.00107 -2.87287 D117 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D118 0.41031 0.00003 0.00000 0.00080 0.00081 0.41111 D119 2.34307 -0.00007 0.00000 -0.00207 -0.00207 2.34100 D120 -1.38906 -0.00001 0.00000 0.00043 0.00043 -1.38862 D121 -0.35639 0.00003 0.00000 0.00046 0.00046 -0.35594 D122 0.05398 0.00006 0.00000 0.00124 0.00124 0.05523 D123 1.98674 -0.00004 0.00000 -0.00163 -0.00163 1.98511 D124 -1.74538 0.00003 0.00000 0.00087 0.00087 -1.74451 D125 0.76489 -0.00005 0.00000 -0.00315 -0.00315 0.76174 D126 1.17526 -0.00002 0.00000 -0.00237 -0.00237 1.17290 D127 3.10802 -0.00013 0.00000 -0.00525 -0.00524 3.10278 D128 -0.62410 -0.00006 0.00000 -0.00274 -0.00274 -0.62684 D129 -2.02114 -0.00001 0.00000 -0.00082 -0.00082 -2.02196 D130 -1.61076 0.00002 0.00000 -0.00004 -0.00004 -1.61080 D131 0.32200 -0.00008 0.00000 -0.00291 -0.00291 0.31909 D132 2.87306 -0.00001 0.00000 -0.00041 -0.00041 2.87265 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008440 0.001800 NO RMS Displacement 0.001475 0.001200 NO Predicted change in Energy=-1.312533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981047 -1.206334 0.235411 2 1 0 -1.296106 -2.125580 -0.226612 3 1 0 -0.849664 -1.278497 1.299114 4 6 0 -1.405723 -0.000024 -0.307710 5 6 0 -0.981084 1.206373 0.235249 6 1 0 -1.774338 -0.000135 -1.318474 7 1 0 -1.296264 2.125539 -0.226846 8 1 0 -0.849683 1.278660 1.298949 9 6 0 0.981062 -1.206347 -0.235381 10 1 0 1.296245 -2.125588 0.226566 11 1 0 0.849593 -1.278486 -1.299083 12 6 0 1.405727 -0.000023 0.307712 13 6 0 0.981093 1.206359 -0.235289 14 1 0 1.774310 -0.000053 1.318488 15 1 0 1.296129 2.125532 0.226894 16 1 0 0.849807 1.278665 -1.298993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074213 1.801306 0.000000 4 C 1.389430 2.129925 2.127341 0.000000 5 C 2.412707 3.378530 2.706226 1.389430 0.000000 6 H 2.121035 2.436880 3.056305 1.075882 2.121077 7 H 3.378524 4.251119 3.757056 2.129915 1.075982 8 H 2.706209 3.757058 2.557157 2.127338 1.074221 9 C 2.017800 2.455720 2.389861 2.675293 3.145270 10 H 2.455842 2.631664 2.544179 3.479095 4.035872 11 H 2.389795 2.543971 3.104530 2.775561 3.446748 12 C 2.675276 3.478994 2.775637 2.878019 2.675351 13 C 3.145256 4.035781 3.446820 2.675349 2.017806 14 H 3.196899 4.041368 2.918910 3.571713 3.197040 15 H 4.035707 4.999730 4.164312 3.479050 2.455732 16 H 3.446976 4.164592 4.022118 2.775807 2.389829 6 7 8 9 10 6 H 0.000000 7 H 2.436944 0.000000 8 H 3.056339 1.801302 0.000000 9 C 3.196916 4.035809 3.446891 0.000000 10 H 4.041433 4.999876 4.164602 1.075982 0.000000 11 H 2.918831 4.164346 4.021978 1.074221 1.801301 12 C 3.571735 3.479155 2.775690 1.389427 2.129929 13 C 3.197079 2.455874 2.389739 2.412706 3.378535 14 H 4.421140 4.041612 2.919046 2.121060 2.436952 15 H 4.041583 2.631802 2.543816 3.378518 4.251119 16 H 2.919220 2.544075 3.104443 2.706249 3.757070 11 12 13 14 15 11 H 0.000000 12 C 2.127332 0.000000 13 C 2.706179 1.389431 0.000000 14 H 3.056333 1.075882 2.121048 0.000000 15 H 3.757038 2.129912 1.075983 2.436872 0.000000 16 H 2.557151 2.127343 1.074211 3.056310 1.801310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975528 -1.206457 0.256776 2 1 0 -1.300490 -2.125740 -0.198262 3 1 0 -0.820935 -1.278607 1.317355 4 6 0 -1.412113 -0.000197 -0.276934 5 6 0 -0.975864 1.206250 0.256629 6 1 0 -1.802716 -0.000350 -1.279406 7 1 0 -1.301174 2.125379 -0.198467 8 1 0 -0.821271 1.278550 1.317206 9 6 0 0.975831 -1.206228 -0.256758 10 1 0 1.301140 -2.125431 0.198190 11 1 0 0.821170 -1.278379 -1.317336 12 6 0 1.412108 0.000147 0.276937 13 6 0 0.975568 1.206478 -0.256653 14 1 0 1.802680 0.000159 1.279422 15 1 0 1.300510 2.125688 0.198545 16 1 0 0.821072 1.278772 -1.317235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903366 4.0398166 2.4734905 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 231.8180993427 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) = -231.619320295 A.U. after 9 cycles Convg = 0.3379D-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 -0.000186729 0.000080291 0.000141828 2 1 0.000059029 -0.000039430 -0.000019100 3 1 -0.000084792 -0.000000090 0.000049582 4 6 0.000150926 -0.000004863 -0.000136933 5 6 -0.000192786 -0.000091075 0.000156058 6 1 -0.000136721 0.000005124 0.000050082 7 1 0.000070064 0.000042255 -0.000023861 8 1 -0.000092486 -0.000001093 0.000045419 9 6 0.000190606 0.000088227 -0.000153236 10 1 -0.000068581 -0.000040723 0.000025098 11 1 0.000090860 0.000000021 -0.000044534 12 6 -0.000150843 0.000006498 0.000137717 13 6 0.000188107 -0.000083222 -0.000144057 14 1 0.000137593 -0.000002522 -0.000050382 15 1 -0.000059747 0.000040872 0.000017183 16 1 0.000085502 -0.000000270 -0.000050862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192786 RMS 0.000097202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054018 RMS 0.000015109 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 --- -0.02283 0.00897 0.01740 0.01882 0.01965 Eigenvalues --- 0.02063 0.02411 0.03237 0.03706 0.03928 Eigenvalues --- 0.04027 0.04157 0.04188 0.04491 0.04946 Eigenvalues --- 0.04963 0.05171 0.05252 0.05791 0.05983 Eigenvalues --- 0.06116 0.06819 0.06850 0.09626 0.10163 Eigenvalues --- 0.10211 0.10577 0.11431 0.24781 0.24884 Eigenvalues --- 0.25046 0.25905 0.26964 0.27541 0.27750 Eigenvalues --- 0.28219 0.31672 0.32342 0.32414 0.33064 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R5 R8 R23 1 0.31432 -0.31387 0.23627 0.23577 -0.23574 R21 R6 R25 R9 R22 1 -0.23525 0.16382 -0.16327 0.16077 -0.16016 RFO step: Lambda0=1.642490831D-11 Lambda=-2.62845243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038374 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 R2 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R3 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R4 3.81309 0.00004 0.00000 0.00399 0.00399 3.81708 R5 4.64087 0.00001 0.00000 0.00214 0.00214 4.64301 R6 4.51606 0.00005 0.00000 0.00320 0.00320 4.51926 R7 5.05554 0.00001 0.00000 0.00260 0.00260 5.05814 R8 4.64064 0.00001 0.00000 0.00222 0.00222 4.64286 R9 4.51618 0.00005 0.00000 0.00306 0.00306 4.51925 R10 5.24519 0.00002 0.00000 0.00184 0.00184 5.24704 R11 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R12 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R13 5.05557 0.00001 0.00000 0.00261 0.00261 5.05818 R14 5.24505 0.00002 0.00000 0.00204 0.00204 5.24709 R15 5.05568 0.00001 0.00000 0.00258 0.00258 5.05825 R16 5.24551 0.00002 0.00000 0.00178 0.00178 5.24730 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R19 5.05568 0.00001 0.00000 0.00258 0.00258 5.05826 R20 3.81310 0.00004 0.00000 0.00398 0.00398 3.81708 R21 4.64066 0.00001 0.00000 0.00220 0.00220 4.64286 R22 4.51612 0.00005 0.00000 0.00306 0.00306 4.51918 R23 4.64093 0.00001 0.00000 0.00211 0.00211 4.64304 R24 5.24529 0.00002 0.00000 0.00199 0.00199 5.24729 R25 4.51595 0.00005 0.00000 0.00320 0.00320 4.51915 R26 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02998 -0.00001 0.00000 0.00001 0.00001 2.02999 R28 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R30 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R31 2.03331 0.00002 0.00000 0.00000 0.00000 2.03332 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 A1 1.98626 0.00000 0.00000 0.00023 0.00023 1.98649 A2 2.07646 0.00000 0.00000 0.00045 0.00045 2.07691 A3 1.52096 -0.00002 0.00000 -0.00083 -0.00083 1.52013 A4 1.49351 -0.00001 0.00000 -0.00048 -0.00048 1.49303 A5 2.28904 -0.00002 0.00000 -0.00114 -0.00114 2.28790 A6 2.07462 0.00000 0.00000 0.00015 0.00015 2.07477 A7 1.43539 0.00001 0.00000 -0.00009 -0.00009 1.43530 A8 2.14136 0.00000 0.00000 -0.00062 -0.00062 2.14074 A9 2.22307 0.00000 0.00000 -0.00049 -0.00049 2.22258 A10 1.46235 0.00000 0.00000 -0.00003 -0.00003 1.46232 A11 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A12 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85170 A13 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A14 2.10327 -0.00001 0.00000 -0.00001 -0.00001 2.10326 A15 2.06220 0.00001 0.00000 0.00023 0.00023 2.06244 A16 1.67924 0.00000 0.00000 0.00003 0.00003 1.67927 A17 1.86625 0.00000 0.00000 0.00003 0.00003 1.86629 A18 2.06227 0.00001 0.00000 0.00021 0.00021 2.06248 A19 1.67929 0.00000 0.00000 0.00002 0.00002 1.67931 A20 1.86625 -0.00001 0.00000 0.00003 0.00003 1.86629 A21 1.90818 0.00001 0.00000 0.00038 0.00038 1.90856 A22 1.51355 0.00002 0.00000 0.00055 0.00055 1.51410 A23 1.90831 0.00001 0.00000 0.00035 0.00035 1.90866 A24 1.51371 0.00001 0.00000 0.00051 0.00051 1.51422 A25 0.93559 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A26 1.03844 -0.00002 0.00000 -0.00063 -0.00063 1.03781 A27 1.03845 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A28 0.95742 -0.00002 0.00000 -0.00058 -0.00058 0.95684 A29 2.07645 0.00000 0.00000 0.00043 0.00043 2.07687 A30 2.07460 0.00000 0.00000 0.00019 0.00019 2.07480 A31 1.46230 0.00000 0.00000 -0.00002 -0.00002 1.46228 A32 2.22315 0.00000 0.00000 -0.00051 -0.00051 2.22264 A33 1.98625 0.00000 0.00000 0.00021 0.00021 1.98645 A34 2.28919 -0.00003 0.00000 -0.00120 -0.00120 2.28799 A35 1.52120 -0.00002 0.00000 -0.00089 -0.00089 1.52031 A36 1.49358 -0.00001 0.00000 -0.00053 -0.00053 1.49305 A37 1.43513 0.00001 0.00000 0.00000 0.00000 1.43514 A38 2.14118 0.00001 0.00000 -0.00050 -0.00050 2.14067 A39 0.85208 0.00000 0.00000 -0.00038 -0.00038 0.85170 A40 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A41 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A42 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A43 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85172 A44 1.52108 -0.00002 0.00000 -0.00087 -0.00087 1.52021 A45 1.43529 0.00001 0.00000 -0.00002 -0.00002 1.43528 A46 2.22310 0.00000 0.00000 -0.00050 -0.00050 2.22259 A47 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A48 1.49366 -0.00001 0.00000 -0.00053 -0.00053 1.49312 A49 2.14126 0.00001 0.00000 -0.00052 -0.00052 2.14074 A50 2.28918 -0.00003 0.00000 -0.00119 -0.00119 2.28799 A51 1.46234 0.00000 0.00000 -0.00003 -0.00003 1.46231 A52 1.98625 0.00000 0.00000 0.00021 0.00021 1.98645 A53 2.07647 0.00000 0.00000 0.00042 0.00042 2.07689 A54 2.07460 0.00000 0.00000 0.00019 0.00019 2.07479 A55 0.93559 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A56 1.03845 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A57 1.67929 0.00000 0.00000 0.00002 0.00002 1.67931 A58 1.90818 0.00001 0.00000 0.00037 0.00037 1.90855 A59 1.03845 -0.00002 0.00000 -0.00063 -0.00063 1.03782 A60 0.95743 -0.00002 0.00000 -0.00058 -0.00058 0.95685 A61 1.86625 0.00000 0.00000 0.00003 0.00003 1.86628 A62 1.51356 0.00001 0.00000 0.00053 0.00053 1.51409 A63 1.67925 0.00000 0.00000 0.00003 0.00003 1.67928 A64 1.90826 0.00001 0.00000 0.00036 0.00036 1.90863 A65 1.86628 -0.00001 0.00000 0.00003 0.00003 1.86631 A66 1.51365 0.00002 0.00000 0.00053 0.00053 1.51418 A67 2.10327 -0.00001 0.00000 -0.00001 -0.00001 2.10326 A68 2.06225 0.00001 0.00000 0.00021 0.00021 2.06246 A69 2.06222 0.00001 0.00000 0.00023 0.00023 2.06245 A70 0.85206 0.00000 0.00000 -0.00038 -0.00038 0.85168 A71 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A72 1.46230 0.00000 0.00000 -0.00002 -0.00002 1.46228 A73 2.28902 -0.00002 0.00000 -0.00114 -0.00114 2.28788 A74 0.76130 0.00000 0.00000 -0.00040 -0.00040 0.76090 A75 2.22311 0.00000 0.00000 -0.00049 -0.00049 2.22262 A76 1.52107 -0.00002 0.00000 -0.00085 -0.00085 1.52022 A77 1.43526 0.00001 0.00000 -0.00008 -0.00008 1.43518 A78 1.49341 -0.00001 0.00000 -0.00047 -0.00047 1.49294 A79 2.14131 0.00000 0.00000 -0.00061 -0.00061 2.14070 A80 2.07644 0.00000 0.00000 0.00046 0.00046 2.07689 A81 2.07462 0.00000 0.00000 0.00015 0.00015 2.07477 A82 1.98627 0.00000 0.00000 0.00023 0.00023 1.98650 D1 -3.10286 0.00001 0.00000 0.00036 0.00037 -3.10249 D2 -0.31914 0.00004 0.00000 0.00176 0.00176 -0.31738 D3 -2.34116 0.00002 0.00000 0.00123 0.00123 -2.33994 D4 -1.98533 0.00002 0.00000 0.00105 0.00105 -1.98428 D5 0.62675 -0.00001 0.00000 -0.00124 -0.00124 0.62551 D6 -2.87272 0.00003 0.00000 0.00015 0.00015 -2.87257 D7 1.38844 0.00001 0.00000 -0.00038 -0.00038 1.38806 D8 1.74427 0.00001 0.00000 -0.00055 -0.00055 1.74372 D9 -1.17315 -0.00002 0.00000 -0.00087 -0.00087 -1.17402 D10 1.61057 0.00001 0.00000 0.00052 0.00052 1.61109 D11 -0.41145 -0.00001 0.00000 -0.00001 -0.00001 -0.41147 D12 -0.05562 -0.00001 0.00000 -0.00019 -0.00019 -0.05581 D13 -0.76174 -0.00001 0.00000 -0.00085 -0.00085 -0.76259 D14 2.02198 0.00002 0.00000 0.00054 0.00054 2.02252 D15 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D16 0.35578 0.00000 0.00000 -0.00017 -0.00017 0.35562 D17 2.54925 0.00001 0.00000 0.00041 0.00041 2.54966 D18 3.00808 0.00001 0.00000 0.00040 0.00040 3.00849 D19 2.15560 0.00000 0.00000 0.00008 0.00008 2.15569 D20 -1.98487 0.00001 0.00000 0.00048 0.00048 -1.98439 D21 0.39374 0.00001 0.00000 0.00031 0.00031 0.39406 D22 0.85257 0.00001 0.00000 0.00031 0.00031 0.85288 D23 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D24 2.14280 0.00001 0.00000 0.00038 0.00038 2.14319 D25 3.09942 0.00000 0.00000 -0.00004 -0.00004 3.09938 D26 -2.72494 0.00000 0.00000 -0.00005 -0.00005 -2.72498 D27 2.70577 -0.00001 0.00000 -0.00037 -0.00037 2.70540 D28 -1.43470 0.00001 0.00000 0.00003 0.00003 -1.43467 D29 2.07088 0.00000 0.00000 0.00008 0.00008 2.07096 D30 2.52971 0.00000 0.00000 0.00007 0.00007 2.52978 D31 1.67723 -0.00001 0.00000 -0.00025 -0.00025 1.67698 D32 -2.46324 0.00000 0.00000 0.00015 0.00015 -2.46309 D33 2.02914 0.00001 0.00000 0.00013 0.00013 2.02927 D34 3.10297 -0.00001 0.00000 -0.00043 -0.00043 3.10253 D35 -0.62672 0.00000 0.00000 0.00114 0.00114 -0.62558 D36 0.76172 0.00002 0.00000 0.00086 0.00086 0.76257 D37 1.17284 0.00002 0.00000 0.00095 0.00095 1.17379 D38 0.31926 -0.00004 0.00000 -0.00183 -0.00183 0.31744 D39 2.87276 -0.00003 0.00000 -0.00025 -0.00025 2.87251 D40 -2.02199 -0.00002 0.00000 -0.00054 -0.00054 -2.02252 D41 -1.61087 -0.00001 0.00000 -0.00045 -0.00045 -1.61131 D42 2.34120 -0.00003 0.00000 -0.00128 -0.00128 2.33992 D43 -1.38849 -0.00001 0.00000 0.00030 0.00030 -1.38820 D44 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D45 0.41107 0.00001 0.00000 0.00010 0.00010 0.41117 D46 1.98530 -0.00002 0.00000 -0.00108 -0.00108 1.98421 D47 -1.74440 -0.00001 0.00000 0.00050 0.00050 -1.74390 D48 -0.35596 0.00000 0.00000 0.00021 0.00021 -0.35575 D49 0.05517 0.00001 0.00000 0.00030 0.00030 0.05546 D50 2.70583 -0.00001 0.00000 -0.00040 -0.00040 2.70543 D51 1.67728 -0.00001 0.00000 -0.00030 -0.00030 1.67698 D52 2.15568 0.00000 0.00000 0.00002 0.00002 2.15570 D53 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D54 -1.43458 0.00000 0.00000 -0.00002 -0.00002 -1.43461 D55 -2.46314 0.00000 0.00000 0.00008 0.00008 -2.46306 D56 -1.98473 0.00001 0.00000 0.00040 0.00040 -1.98434 D57 2.14287 0.00001 0.00000 0.00036 0.00036 2.14324 D58 3.09948 0.00000 0.00000 -0.00007 -0.00007 3.09940 D59 2.07092 0.00000 0.00000 0.00003 0.00003 2.07095 D60 2.54933 0.00001 0.00000 0.00034 0.00034 2.54967 D61 0.39375 0.00001 0.00000 0.00031 0.00031 0.39406 D62 -2.72489 0.00000 0.00000 -0.00007 -0.00007 -2.72496 D63 2.52974 0.00000 0.00000 0.00004 0.00004 2.52978 D64 3.00814 0.00001 0.00000 0.00035 0.00035 3.00850 D65 0.85257 0.00001 0.00000 0.00032 0.00032 0.85289 D66 0.90270 -0.00001 0.00000 0.00028 0.00028 0.90298 D67 -2.70585 0.00001 0.00000 0.00038 0.00038 -2.70547 D68 -1.67729 0.00001 0.00000 0.00026 0.00026 -1.67703 D69 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D70 -2.15533 0.00000 0.00000 -0.00013 -0.00013 -2.15545 D71 1.43463 -0.00001 0.00000 -0.00002 -0.00002 1.43460 D72 2.46318 0.00000 0.00000 -0.00014 -0.00014 2.46304 D73 -2.14262 -0.00001 0.00000 -0.00041 -0.00041 -2.14303 D74 1.98515 -0.00001 0.00000 -0.00053 -0.00053 1.98462 D75 -3.09969 0.00000 0.00000 0.00008 0.00008 -3.09961 D76 -2.07113 0.00000 0.00000 -0.00004 -0.00004 -2.07117 D77 -0.39375 -0.00001 0.00000 -0.00031 -0.00031 -0.39406 D78 -2.54917 -0.00001 0.00000 -0.00042 -0.00042 -2.54959 D79 2.72464 0.00000 0.00000 0.00009 0.00009 2.72474 D80 -2.52998 0.00000 0.00000 -0.00003 -0.00002 -2.53001 D81 -0.85260 -0.00001 0.00000 -0.00030 -0.00030 -0.85290 D82 -3.00802 -0.00001 0.00000 -0.00041 -0.00041 -3.00843 D83 -0.39374 -0.00001 0.00000 -0.00031 -0.00031 -0.39406 D84 -0.85258 -0.00001 0.00000 -0.00032 -0.00032 -0.85290 D85 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009 D86 -2.14265 -0.00001 0.00000 -0.00040 -0.00040 -2.14305 D87 -2.54925 -0.00001 0.00000 -0.00036 -0.00036 -2.54961 D88 -3.00809 -0.00001 0.00000 -0.00036 -0.00036 -3.00845 D89 -2.15540 0.00000 0.00000 -0.00006 -0.00006 -2.15546 D90 1.98503 -0.00001 0.00000 -0.00044 -0.00044 1.98459 D91 -3.09975 0.00000 0.00000 0.00012 0.00012 -3.09963 D92 2.72460 0.00000 0.00000 0.00011 0.00011 2.72471 D93 -2.70590 0.00001 0.00000 0.00041 0.00041 -2.70549 D94 1.43453 0.00000 0.00000 0.00003 0.00003 1.43456 D95 -2.07118 0.00000 0.00000 0.00001 0.00001 -2.07116 D96 -2.53001 0.00000 0.00000 0.00001 0.00001 -2.53001 D97 -1.67733 0.00001 0.00000 0.00031 0.00031 -1.67702 D98 2.46311 0.00000 0.00000 -0.00008 -0.00007 2.46303 D99 2.02892 0.00001 0.00000 0.00016 0.00016 2.02909 D100 0.90290 -0.00001 0.00000 0.00025 0.00025 0.90316 D101 -0.41142 -0.00001 0.00000 -0.00004 -0.00004 -0.41146 D102 -0.05558 -0.00001 0.00000 -0.00023 -0.00023 -0.05581 D103 -1.17312 -0.00002 0.00000 -0.00090 -0.00090 -1.17402 D104 1.61057 0.00001 0.00000 0.00050 0.00050 1.61107 D105 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D106 0.35579 0.00000 0.00000 -0.00018 -0.00018 0.35561 D107 -0.76175 -0.00001 0.00000 -0.00085 -0.00085 -0.76260 D108 2.02194 0.00002 0.00000 0.00055 0.00055 2.02248 D109 -2.34134 0.00003 0.00000 0.00130 0.00130 -2.34003 D110 -1.98549 0.00002 0.00000 0.00111 0.00111 -1.98438 D111 -3.10303 0.00001 0.00000 0.00044 0.00044 -3.10259 D112 -0.31934 0.00004 0.00000 0.00184 0.00184 -0.31750 D113 1.38833 0.00001 0.00000 -0.00027 -0.00027 1.38806 D114 1.74417 0.00001 0.00000 -0.00046 -0.00046 1.74372 D115 0.62663 0.00000 0.00000 -0.00113 -0.00113 0.62550 D116 -2.87287 0.00003 0.00000 0.00027 0.00027 -2.87260 D117 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D118 0.41111 0.00001 0.00000 0.00007 0.00007 0.41118 D119 2.34100 -0.00002 0.00000 -0.00120 -0.00120 2.33980 D120 -1.38862 -0.00001 0.00000 0.00041 0.00041 -1.38821 D121 -0.35594 0.00000 0.00000 0.00019 0.00019 -0.35574 D122 0.05523 0.00001 0.00000 0.00025 0.00025 0.05548 D123 1.98511 -0.00002 0.00000 -0.00102 -0.00102 1.98409 D124 -1.74451 -0.00001 0.00000 0.00059 0.00059 -1.74392 D125 0.76174 0.00001 0.00000 0.00086 0.00086 0.76259 D126 1.17290 0.00002 0.00000 0.00092 0.00092 1.17381 D127 3.10278 -0.00001 0.00000 -0.00036 -0.00036 3.10243 D128 -0.62684 0.00001 0.00000 0.00126 0.00126 -0.62558 D129 -2.02196 -0.00002 0.00000 -0.00054 -0.00054 -2.02250 D130 -1.61080 -0.00001 0.00000 -0.00048 -0.00048 -1.61128 D131 0.31909 -0.00004 0.00000 -0.00175 -0.00175 0.31734 D132 2.87265 -0.00003 0.00000 -0.00014 -0.00014 2.87251 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.314302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982081 -1.206242 0.235610 2 1 0 -1.296234 -2.125731 -0.226554 3 1 0 -0.850410 -1.278237 1.299295 4 6 0 -1.406282 -0.000018 -0.307799 5 6 0 -0.982113 1.206270 0.235493 6 1 0 -1.775332 -0.000097 -1.318400 7 1 0 -1.296348 2.125685 -0.226765 8 1 0 -0.850497 1.278416 1.299181 9 6 0 0.982099 -1.206248 -0.235604 10 1 0 1.296339 -2.125724 0.226528 11 1 0 0.850430 -1.278268 -1.299295 12 6 0 1.406286 -0.000020 0.307799 13 6 0 0.982117 1.206264 -0.235507 14 1 0 1.775308 -0.000059 1.318411 15 1 0 1.296247 2.125692 0.226792 16 1 0 0.850525 1.278380 -1.299192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074219 1.801450 0.000000 4 C 1.389323 2.130110 2.127343 0.000000 5 C 2.412512 3.378519 2.705882 1.389322 0.000000 6 H 2.121080 2.437208 3.056379 1.075878 2.121108 7 H 3.378504 4.251415 3.756914 2.130085 1.075987 8 H 2.705924 3.756962 2.556653 2.127363 1.074225 9 C 2.019912 2.456895 2.391483 2.676671 3.146475 10 H 2.456975 2.631867 2.545112 3.479698 4.036534 11 H 2.391488 2.545022 3.105726 2.776642 3.447712 12 C 2.676655 3.479626 2.776613 2.879150 2.676717 13 C 3.146460 4.036478 3.447683 2.676713 2.019911 14 H 3.198520 4.042248 2.920360 3.573104 3.198642 15 H 4.036414 5.000107 4.164748 3.479668 2.456896 16 H 3.447812 4.164985 4.022637 2.776750 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.437220 0.000000 8 H 3.056411 1.801432 0.000000 9 C 3.198542 4.036480 3.447830 0.000000 10 H 4.042308 5.000197 4.165052 1.075987 0.000000 11 H 2.920396 4.164837 4.022670 1.074226 1.801431 12 C 3.573125 3.479743 2.776744 1.389320 2.130096 13 C 3.198670 2.456992 2.391433 2.412512 3.378514 14 H 4.422648 4.042452 2.920569 2.121093 2.437226 15 H 4.042424 2.631969 2.544878 3.378509 4.251415 16 H 2.920616 2.545012 3.105644 2.705903 3.756927 11 12 13 14 15 11 H 0.000000 12 C 2.127357 0.000000 13 C 2.705898 1.389324 0.000000 14 H 3.056404 1.075878 2.121091 0.000000 15 H 3.756946 2.130099 1.075986 2.437201 0.000000 16 H 2.556648 2.127346 1.074218 3.056383 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976547 -1.206420 0.256777 2 1 0 -1.300446 -2.125969 -0.198489 3 1 0 -0.821913 -1.278384 1.317370 4 6 0 -1.412608 -0.000276 -0.277343 5 6 0 -0.977019 1.206092 0.256654 6 1 0 -1.803405 -0.000429 -1.279736 7 1 0 -1.301333 2.125447 -0.198709 8 1 0 -0.822466 1.278269 1.317250 9 6 0 0.976994 -1.206074 -0.256763 10 1 0 1.301312 -2.125490 0.198475 11 1 0 0.822388 -1.278125 -1.317361 12 6 0 1.412604 0.000234 0.277346 13 6 0 0.976577 1.206438 -0.256673 14 1 0 1.803374 0.000269 1.279749 15 1 0 1.300455 2.125926 0.198730 16 1 0 0.822022 1.278523 -1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904655 4.0347716 2.4718344 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 231.7680697031 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) = -231.619322005 A.U. after 8 cycles Convg = 0.2107D-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 -0.000033314 0.000034952 0.000067101 2 1 0.000021487 -0.000012241 -0.000005278 3 1 -0.000051155 0.000001053 0.000026627 4 6 0.000169994 -0.000006545 -0.000093359 5 6 -0.000041717 -0.000034969 0.000075628 6 1 -0.000087485 0.000003626 0.000037586 7 1 0.000029817 0.000014056 -0.000008215 8 1 -0.000053167 -0.000006602 0.000023376 9 6 0.000040820 0.000033176 -0.000073492 10 1 -0.000028977 -0.000012863 0.000009480 11 1 0.000051219 0.000005653 -0.000022326 12 6 -0.000170035 0.000006974 0.000094140 13 6 0.000033573 -0.000036898 -0.000068802 14 1 0.000088284 -0.000001364 -0.000037887 15 1 -0.000021688 0.000013395 0.000003445 16 1 0.000052343 -0.000001402 -0.000028024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170035 RMS 0.000054328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026991 RMS 0.000007876 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 --- -0.02283 0.00798 0.01741 0.01794 0.01909 Eigenvalues --- 0.02048 0.02411 0.03239 0.03708 0.03886 Eigenvalues --- 0.04018 0.04158 0.04188 0.04468 0.04945 Eigenvalues --- 0.04962 0.05170 0.05267 0.05787 0.05981 Eigenvalues --- 0.06116 0.06818 0.06847 0.09625 0.10155 Eigenvalues --- 0.10211 0.10576 0.11434 0.24788 0.24890 Eigenvalues --- 0.25054 0.25904 0.26975 0.27554 0.27751 Eigenvalues --- 0.28228 0.31678 0.32348 0.32420 0.33069 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R5 R23 R8 1 -0.31410 0.31403 0.23608 -0.23592 0.23559 R21 R6 R25 R9 R22 1 -0.23543 0.16365 -0.16341 0.16060 -0.16029 RFO step: Lambda0=5.531679281D-12 Lambda=-5.75561934D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017714 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R2 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R3 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R4 3.81708 0.00001 0.00000 0.00149 0.00149 3.81857 R5 4.64301 0.00000 0.00000 0.00067 0.00067 4.64368 R6 4.51926 0.00002 0.00000 0.00163 0.00163 4.52089 R7 5.05814 -0.00001 0.00000 0.00065 0.00065 5.05879 R8 4.64286 0.00000 0.00000 0.00074 0.00074 4.64359 R9 4.51925 0.00003 0.00000 0.00159 0.00159 4.52084 R10 5.24704 0.00000 0.00000 0.00071 0.00071 5.24775 R11 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R12 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R13 5.05818 -0.00001 0.00000 0.00064 0.00064 5.05882 R14 5.24709 0.00000 0.00000 0.00075 0.00075 5.24785 R15 5.05825 -0.00001 0.00000 0.00062 0.00062 5.05888 R16 5.24730 0.00000 0.00000 0.00068 0.00068 5.24797 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R19 5.05826 -0.00001 0.00000 0.00062 0.00062 5.05889 R20 3.81708 0.00001 0.00000 0.00148 0.00148 3.81856 R21 4.64286 0.00000 0.00000 0.00072 0.00072 4.64358 R22 4.51918 0.00003 0.00000 0.00160 0.00160 4.52078 R23 4.64304 0.00000 0.00000 0.00065 0.00065 4.64369 R24 5.24729 0.00000 0.00000 0.00072 0.00072 5.24801 R25 4.51915 0.00003 0.00000 0.00165 0.00165 4.52080 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R28 2.62543 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R29 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R30 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 A1 1.98649 0.00000 0.00000 0.00009 0.00009 1.98659 A2 2.07691 0.00000 0.00000 0.00013 0.00013 2.07704 A3 1.52013 -0.00001 0.00000 -0.00035 -0.00035 1.51978 A4 1.49303 0.00000 0.00000 -0.00020 -0.00020 1.49283 A5 2.28790 -0.00001 0.00000 -0.00044 -0.00044 2.28747 A6 2.07477 0.00000 0.00000 0.00007 0.00007 2.07484 A7 1.43530 0.00001 0.00000 0.00019 0.00019 1.43548 A8 2.14074 0.00001 0.00000 -0.00003 -0.00003 2.14071 A9 2.22258 0.00000 0.00000 -0.00031 -0.00031 2.22227 A10 1.46232 0.00000 0.00000 -0.00011 -0.00011 1.46221 A11 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A12 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A13 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85926 A14 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10322 A15 2.06244 0.00001 0.00000 0.00020 0.00020 2.06263 A16 1.67927 0.00000 0.00000 0.00012 0.00012 1.67938 A17 1.86629 0.00000 0.00000 0.00011 0.00011 1.86640 A18 2.06248 0.00000 0.00000 0.00017 0.00017 2.06265 A19 1.67931 0.00000 0.00000 0.00011 0.00011 1.67942 A20 1.86629 0.00000 0.00000 0.00011 0.00011 1.86639 A21 1.90856 0.00001 0.00000 0.00032 0.00032 1.90888 A22 1.51410 0.00001 0.00000 0.00037 0.00037 1.51448 A23 1.90866 0.00001 0.00000 0.00029 0.00029 1.90895 A24 1.51422 0.00001 0.00000 0.00034 0.00034 1.51456 A25 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A26 1.03781 0.00000 0.00000 -0.00024 -0.00024 1.03757 A27 1.03782 -0.00001 0.00000 -0.00024 -0.00024 1.03758 A28 0.95684 -0.00001 0.00000 -0.00027 -0.00027 0.95656 A29 2.07687 0.00000 0.00000 0.00013 0.00013 2.07701 A30 2.07480 0.00000 0.00000 0.00007 0.00007 2.07487 A31 1.46228 0.00000 0.00000 -0.00011 -0.00011 1.46217 A32 2.22264 0.00000 0.00000 -0.00033 -0.00033 2.22232 A33 1.98645 0.00000 0.00000 0.00010 0.00010 1.98656 A34 2.28799 -0.00001 0.00000 -0.00048 -0.00048 2.28751 A35 1.52031 -0.00001 0.00000 -0.00040 -0.00040 1.51990 A36 1.49305 0.00000 0.00000 -0.00024 -0.00024 1.49281 A37 1.43514 0.00001 0.00000 0.00024 0.00024 1.43538 A38 2.14067 0.00001 0.00000 0.00002 0.00002 2.14069 A39 0.85170 0.00000 0.00000 -0.00011 -0.00011 0.85159 A40 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A41 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76075 A43 0.85172 0.00000 0.00000 -0.00011 -0.00011 0.85160 A44 1.52021 -0.00001 0.00000 -0.00038 -0.00038 1.51982 A45 1.43528 0.00001 0.00000 0.00022 0.00022 1.43549 A46 2.22259 0.00000 0.00000 -0.00032 -0.00032 2.22227 A47 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A48 1.49312 0.00000 0.00000 -0.00025 -0.00025 1.49287 A49 2.14074 0.00001 0.00000 0.00001 0.00001 2.14075 A50 2.28799 -0.00001 0.00000 -0.00048 -0.00048 2.28751 A51 1.46231 0.00000 0.00000 -0.00011 -0.00011 1.46220 A52 1.98645 0.00000 0.00000 0.00010 0.00010 1.98655 A53 2.07689 0.00000 0.00000 0.00013 0.00013 2.07703 A54 2.07479 0.00000 0.00000 0.00007 0.00007 2.07486 A55 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A56 1.03782 -0.00001 0.00000 -0.00024 -0.00024 1.03758 A57 1.67931 0.00000 0.00000 0.00011 0.00011 1.67942 A58 1.90855 0.00001 0.00000 0.00031 0.00031 1.90886 A59 1.03782 0.00000 0.00000 -0.00024 -0.00024 1.03758 A60 0.95685 -0.00001 0.00000 -0.00028 -0.00028 0.95657 A61 1.86628 0.00000 0.00000 0.00011 0.00011 1.86639 A62 1.51409 0.00001 0.00000 0.00036 0.00036 1.51445 A63 1.67928 0.00000 0.00000 0.00011 0.00011 1.67939 A64 1.90863 0.00001 0.00000 0.00030 0.00030 1.90893 A65 1.86631 0.00000 0.00000 0.00011 0.00011 1.86642 A66 1.51418 0.00001 0.00000 0.00036 0.00036 1.51454 A67 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10322 A68 2.06246 0.00000 0.00000 0.00017 0.00017 2.06263 A69 2.06245 0.00000 0.00000 0.00019 0.00019 2.06264 A70 0.85168 0.00000 0.00000 -0.00010 -0.00010 0.85158 A71 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A72 1.46228 0.00000 0.00000 -0.00011 -0.00011 1.46218 A73 2.28788 -0.00001 0.00000 -0.00044 -0.00044 2.28745 A74 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A75 2.22262 0.00000 0.00000 -0.00031 -0.00031 2.22230 A76 1.52022 -0.00001 0.00000 -0.00037 -0.00037 1.51985 A77 1.43518 0.00001 0.00000 0.00021 0.00021 1.43539 A78 1.49294 0.00000 0.00000 -0.00019 -0.00019 1.49274 A79 2.14070 0.00001 0.00000 -0.00001 -0.00001 2.14069 A80 2.07689 0.00000 0.00000 0.00013 0.00013 2.07703 A81 2.07477 0.00000 0.00000 0.00007 0.00007 2.07485 A82 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 D1 -3.10249 0.00000 0.00000 0.00001 0.00001 -3.10248 D2 -0.31738 0.00002 0.00000 0.00105 0.00105 -0.31633 D3 -2.33994 0.00001 0.00000 0.00056 0.00056 -2.33938 D4 -1.98428 0.00001 0.00000 0.00052 0.00052 -1.98377 D5 0.62551 0.00000 0.00000 -0.00056 -0.00056 0.62495 D6 -2.87257 0.00002 0.00000 0.00048 0.00048 -2.87208 D7 1.38806 0.00001 0.00000 -0.00001 -0.00001 1.38805 D8 1.74372 0.00001 0.00000 -0.00005 -0.00005 1.74367 D9 -1.17402 -0.00001 0.00000 -0.00066 -0.00066 -1.17468 D10 1.61109 0.00001 0.00000 0.00038 0.00038 1.61147 D11 -0.41147 0.00000 0.00000 -0.00012 -0.00012 -0.41158 D12 -0.05581 0.00000 0.00000 -0.00016 -0.00016 -0.05597 D13 -0.76259 -0.00001 0.00000 -0.00054 -0.00054 -0.76313 D14 2.02252 0.00001 0.00000 0.00050 0.00050 2.02302 D15 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D16 0.35562 0.00000 0.00000 -0.00004 -0.00004 0.35558 D17 2.54966 0.00000 0.00000 0.00011 0.00011 2.54977 D18 3.00849 0.00000 0.00000 0.00013 0.00013 3.00862 D19 2.15569 0.00000 0.00000 -0.00014 -0.00014 2.15555 D20 -1.98439 0.00001 0.00000 0.00024 0.00024 -1.98415 D21 0.39406 0.00000 0.00000 0.00023 0.00023 0.39429 D22 0.85288 0.00001 0.00000 0.00025 0.00025 0.85313 D23 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D24 2.14319 0.00001 0.00000 0.00036 0.00036 2.14355 D25 3.09938 0.00000 0.00000 -0.00005 -0.00005 3.09933 D26 -2.72498 0.00000 0.00000 -0.00003 -0.00003 -2.72502 D27 2.70540 -0.00001 0.00000 -0.00030 -0.00030 2.70510 D28 -1.43467 0.00000 0.00000 0.00008 0.00008 -1.43460 D29 2.07096 0.00000 0.00000 0.00002 0.00002 2.07098 D30 2.52978 0.00000 0.00000 0.00004 0.00004 2.52983 D31 1.67698 -0.00001 0.00000 -0.00022 -0.00022 1.67676 D32 -2.46309 0.00000 0.00000 0.00015 0.00015 -2.46294 D33 2.02927 0.00000 0.00000 0.00007 0.00007 2.02934 D34 3.10253 0.00000 0.00000 -0.00006 -0.00006 3.10248 D35 -0.62558 0.00000 0.00000 0.00054 0.00054 -0.62504 D36 0.76257 0.00001 0.00000 0.00055 0.00055 0.76312 D37 1.17379 0.00001 0.00000 0.00071 0.00071 1.17450 D38 0.31744 -0.00002 0.00000 -0.00110 -0.00111 0.31633 D39 2.87251 -0.00002 0.00000 -0.00051 -0.00051 2.87199 D40 -2.02252 -0.00001 0.00000 -0.00050 -0.00050 -2.02303 D41 -1.61131 -0.00001 0.00000 -0.00034 -0.00034 -1.61165 D42 2.33992 -0.00001 0.00000 -0.00059 -0.00059 2.33932 D43 -1.38820 -0.00001 0.00000 0.00000 0.00000 -1.38820 D44 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D45 0.41117 0.00000 0.00000 0.00017 0.00017 0.41134 D46 1.98421 -0.00001 0.00000 -0.00054 -0.00054 1.98367 D47 -1.74390 -0.00001 0.00000 0.00005 0.00005 -1.74385 D48 -0.35575 0.00000 0.00000 0.00006 0.00006 -0.35568 D49 0.05546 0.00000 0.00000 0.00023 0.00023 0.05569 D50 2.70543 -0.00001 0.00000 -0.00032 -0.00032 2.70511 D51 1.67698 -0.00001 0.00000 -0.00023 -0.00023 1.67674 D52 2.15570 0.00000 0.00000 -0.00015 -0.00015 2.15554 D53 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 D54 -1.43461 0.00000 0.00000 0.00003 0.00003 -1.43457 D55 -2.46306 0.00000 0.00000 0.00012 0.00012 -2.46294 D56 -1.98434 0.00001 0.00000 0.00020 0.00020 -1.98414 D57 2.14324 0.00001 0.00000 0.00034 0.00034 2.14357 D58 3.09940 0.00000 0.00000 -0.00007 -0.00007 3.09933 D59 2.07095 0.00000 0.00000 0.00001 0.00001 2.07097 D60 2.54967 0.00000 0.00000 0.00009 0.00009 2.54976 D61 0.39406 0.00000 0.00000 0.00023 0.00023 0.39429 D62 -2.72496 0.00000 0.00000 -0.00005 -0.00005 -2.72500 D63 2.52978 0.00000 0.00000 0.00004 0.00004 2.52981 D64 3.00850 0.00000 0.00000 0.00011 0.00011 3.00861 D65 0.85289 0.00001 0.00000 0.00026 0.00026 0.85314 D66 0.90298 -0.00001 0.00000 -0.00002 -0.00002 0.90297 D67 -2.70547 0.00001 0.00000 0.00031 0.00031 -2.70516 D68 -1.67703 0.00001 0.00000 0.00023 0.00023 -1.67680 D69 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D70 -2.15545 0.00000 0.00000 0.00010 0.00010 -2.15536 D71 1.43460 0.00000 0.00000 -0.00007 -0.00007 1.43453 D72 2.46304 0.00000 0.00000 -0.00015 -0.00015 2.46289 D73 -2.14303 -0.00001 0.00000 -0.00039 -0.00039 -2.14343 D74 1.98462 -0.00001 0.00000 -0.00028 -0.00028 1.98434 D75 -3.09961 0.00000 0.00000 0.00009 0.00009 -3.09952 D76 -2.07117 0.00000 0.00000 0.00001 0.00001 -2.07116 D77 -0.39406 -0.00001 0.00000 -0.00023 -0.00023 -0.39429 D78 -2.54959 0.00000 0.00000 -0.00012 -0.00012 -2.54971 D79 2.72474 0.00000 0.00000 0.00007 0.00007 2.72481 D80 -2.53001 0.00000 0.00000 0.00000 0.00000 -2.53001 D81 -0.85290 -0.00001 0.00000 -0.00025 -0.00025 -0.85315 D82 -3.00843 0.00000 0.00000 -0.00014 -0.00014 -3.00857 D83 -0.39406 0.00000 0.00000 -0.00023 -0.00023 -0.39429 D84 -0.85290 -0.00001 0.00000 -0.00025 -0.00025 -0.85315 D85 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00007 D86 -2.14305 -0.00001 0.00000 -0.00037 -0.00037 -2.14342 D87 -2.54961 0.00000 0.00000 -0.00010 -0.00010 -2.54971 D88 -3.00845 0.00000 0.00000 -0.00012 -0.00012 -3.00857 D89 -2.15546 0.00000 0.00000 0.00012 0.00012 -2.15535 D90 1.98459 -0.00001 0.00000 -0.00024 -0.00024 1.98435 D91 -3.09963 0.00000 0.00000 0.00011 0.00011 -3.09953 D92 2.72471 0.00000 0.00000 0.00009 0.00009 2.72480 D93 -2.70549 0.00001 0.00000 0.00032 0.00032 -2.70516 D94 1.43456 0.00000 0.00000 -0.00003 -0.00003 1.43453 D95 -2.07116 0.00000 0.00000 0.00002 0.00002 -2.07114 D96 -2.53001 0.00000 0.00000 0.00000 0.00000 -2.53000 D97 -1.67702 0.00001 0.00000 0.00024 0.00024 -1.67678 D98 2.46303 0.00000 0.00000 -0.00012 -0.00012 2.46292 D99 2.02909 0.00000 0.00000 0.00010 0.00010 2.02919 D100 0.90316 -0.00001 0.00000 -0.00005 -0.00005 0.90311 D101 -0.41146 0.00000 0.00000 -0.00012 -0.00012 -0.41159 D102 -0.05581 0.00000 0.00000 -0.00017 -0.00017 -0.05598 D103 -1.17402 -0.00001 0.00000 -0.00067 -0.00067 -1.17469 D104 1.61107 0.00001 0.00000 0.00038 0.00038 1.61144 D105 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D106 0.35561 0.00000 0.00000 -0.00004 -0.00004 0.35557 D107 -0.76260 -0.00001 0.00000 -0.00054 -0.00054 -0.76314 D108 2.02248 0.00001 0.00000 0.00051 0.00051 2.02299 D109 -2.34003 0.00001 0.00000 0.00061 0.00061 -2.33942 D110 -1.98438 0.00001 0.00000 0.00056 0.00056 -1.98381 D111 -3.10259 0.00000 0.00000 0.00006 0.00006 -3.10253 D112 -0.31750 0.00002 0.00000 0.00111 0.00111 -0.31639 D113 1.38806 0.00001 0.00000 0.00002 0.00002 1.38808 D114 1.74372 0.00001 0.00000 -0.00003 -0.00003 1.74369 D115 0.62550 0.00000 0.00000 -0.00053 -0.00053 0.62498 D116 -2.87260 0.00002 0.00000 0.00052 0.00052 -2.87207 D117 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D118 0.41118 0.00000 0.00000 0.00016 0.00016 0.41135 D119 2.33980 -0.00001 0.00000 -0.00054 -0.00054 2.33926 D120 -1.38821 -0.00001 0.00000 0.00003 0.00003 -1.38818 D121 -0.35574 0.00000 0.00000 0.00006 0.00006 -0.35569 D122 0.05548 0.00000 0.00000 0.00022 0.00022 0.05569 D123 1.98409 -0.00001 0.00000 -0.00049 -0.00049 1.98361 D124 -1.74392 -0.00001 0.00000 0.00008 0.00008 -1.74384 D125 0.76259 0.00001 0.00000 0.00054 0.00054 0.76313 D126 1.17381 0.00001 0.00000 0.00070 0.00070 1.17451 D127 3.10243 0.00000 0.00000 0.00000 0.00000 3.10243 D128 -0.62558 0.00000 0.00000 0.00057 0.00057 -0.62502 D129 -2.02250 -0.00001 0.00000 -0.00050 -0.00050 -2.02300 D130 -1.61128 -0.00001 0.00000 -0.00035 -0.00035 -1.61162 D131 0.31734 -0.00002 0.00000 -0.00105 -0.00105 0.31629 D132 2.87251 -0.00002 0.00000 -0.00048 -0.00048 2.87203 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.877862D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.457 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3915 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4569 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3915 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7766 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7766 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0199 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4569 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3914 -DE/DX = 0.0 ! ! R23 R(7,13) 2.457 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9984 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0973 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5442 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0872 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8756 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2364 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6554 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3447 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7849 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.596 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7989 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2431 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.508 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1689 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.215 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9303 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1715 -DE/DX = 0.0 ! ! A19 A(5,4,9) 96.2176 -DE/DX = 0.0 ! ! A20 A(5,4,11) 106.9304 -DE/DX = 0.0 ! ! A21 A(6,4,9) 109.3525 -DE/DX = 0.0 ! ! A22 A(6,4,11) 86.7517 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.3584 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.7584 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.571 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.462 -DE/DX = 0.0 ! ! A27 A(11,4,13) 59.4628 -DE/DX = 0.0 ! ! A28 A(11,4,16) 54.8227 -DE/DX = 0.0 ! ! A29 A(4,5,7) 118.9961 -DE/DX = 0.0 ! ! A30 A(4,5,8) 118.8771 -DE/DX = 0.0 ! ! A31 A(4,5,12) 83.7824 -DE/DX = 0.0 ! ! A32 A(4,5,15) 127.3481 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8155 -DE/DX = 0.0 ! ! A34 A(7,5,12) 131.0922 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.1073 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.5457 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.2272 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6515 -DE/DX = 0.0 ! ! A39 A(12,5,15) 48.7988 -DE/DX = 0.0 ! ! A40 A(12,5,16) 49.2423 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.5977 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5973 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.7997 -DE/DX = 0.0 ! ! A44 A(2,9,10) 87.1015 -DE/DX = 0.0 ! ! A45 A(2,9,11) 82.2353 -DE/DX = 0.0 ! ! A46 A(2,9,12) 127.3452 -DE/DX = 0.0 ! ! A47 A(3,9,4) 49.2425 -DE/DX = 0.0 ! ! A48 A(3,9,10) 85.5496 -DE/DX = 0.0 ! ! A49 A(3,9,11) 122.6554 -DE/DX = 0.0 ! ! A50 A(4,9,10) 131.0922 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7843 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8153 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9973 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8766 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5712 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4628 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2175 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.352 -DE/DX = 0.0 ! ! A59 A(3,12,5) 59.4627 -DE/DX = 0.0 ! ! A60 A(3,12,8) 54.8232 -DE/DX = 0.0 ! ! A61 A(3,12,13) 106.9301 -DE/DX = 0.0 ! ! A62 A(3,12,14) 86.7512 -DE/DX = 0.0 ! ! A63 A(5,12,9) 96.2157 -DE/DX = 0.0 ! ! A64 A(5,12,14) 109.3563 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9317 -DE/DX = 0.0 ! ! A66 A(8,12,14) 86.7561 -DE/DX = 0.0 ! ! A67 A(9,12,13) 120.508 -DE/DX = 0.0 ! ! A68 A(9,12,14) 118.1703 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1698 -DE/DX = 0.0 ! ! A70 A(4,13,7) 48.7978 -DE/DX = 0.0 ! ! A71 A(4,13,8) 49.2429 -DE/DX = 0.0 ! ! A72 A(4,13,12) 83.7826 -DE/DX = 0.0 ! ! A73 A(4,13,15) 131.0859 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.5963 -DE/DX = 0.0 ! ! A75 A(7,13,12) 127.3466 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.1022 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.2299 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5389 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.6531 -DE/DX = 0.0 ! ! A80 A(12,13,15) 118.9973 -DE/DX = 0.0 ! ! A81 A(12,13,16) 118.8758 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.1846 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0686 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.691 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8391 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.5859 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.5302 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9077 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.2664 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3086 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.5753 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.1977 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -43.6933 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 115.8816 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) -0.0023 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 20.3753 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) 146.085 -DE/DX = 0.0 ! ! D18 D(2,1,12,8) 172.3736 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 123.5117 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -113.6971 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) 22.5777 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.8663 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 0.0045 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 122.7956 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) 177.5814 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -156.13 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 155.0082 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -82.2006 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 118.6573 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 144.9459 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 96.0841 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -141.1247 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) 116.2684 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) 177.7621 -DE/DX = 0.0 ! ! D35 D(1,4,5,8) -35.843 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 43.6923 -DE/DX = 0.0 ! ! D37 D(1,4,5,15) 67.253 -DE/DX = 0.0 ! ! D38 D(6,4,5,7) 18.1877 -DE/DX = 0.0 ! ! D39 D(6,4,5,8) 164.5825 -DE/DX = 0.0 ! ! D40 D(6,4,5,12) -115.8821 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) -92.3215 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 134.0673 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) -79.5379 -DE/DX = 0.0 ! ! D44 D(9,4,5,12) -0.0026 -DE/DX = 0.0 ! ! D45 D(9,4,5,15) 23.5581 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) 113.6871 -DE/DX = 0.0 ! ! D47 D(11,4,5,8) -99.9181 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -20.3828 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 3.1779 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 155.0097 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 96.0838 -DE/DX = 0.0 ! ! D52 D(5,4,9,10) 123.5124 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 0.005 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -82.1969 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -141.1228 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) -113.6942 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 122.7984 -DE/DX = 0.0 ! ! D58 D(13,4,9,2) 177.5828 -DE/DX = 0.0 ! ! D59 D(13,4,9,3) 118.6569 -DE/DX = 0.0 ! ! D60 D(13,4,9,10) 146.0855 -DE/DX = 0.0 ! ! D61 D(13,4,9,12) 22.5781 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -156.1285 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 144.9456 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) 172.3742 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.8668 -DE/DX = 0.0 ! ! D66 D(9,4,11,1) 51.7372 -DE/DX = 0.0 ! ! D67 D(1,4,13,7) -155.012 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) -96.0868 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) 0.0045 -DE/DX = 0.0 ! ! D70 D(1,4,13,15) -123.4984 -DE/DX = 0.0 ! ! D71 D(6,4,13,7) 82.1967 -DE/DX = 0.0 ! ! D72 D(6,4,13,8) 141.1219 -DE/DX = 0.0 ! ! D73 D(6,4,13,12) -122.7868 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) 113.7103 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) -177.5945 -DE/DX = 0.0 ! ! D76 D(9,4,13,8) -118.6693 -DE/DX = 0.0 ! ! D77 D(9,4,13,12) -22.5781 -DE/DX = 0.0 ! ! D78 D(9,4,13,15) -146.0809 -DE/DX = 0.0 ! ! D79 D(11,4,13,7) 156.1159 -DE/DX = 0.0 ! ! D80 D(11,4,13,8) -144.9589 -DE/DX = 0.0 ! ! D81 D(11,4,13,12) -48.8676 -DE/DX = 0.0 ! ! D82 D(11,4,13,15) -172.3705 -DE/DX = 0.0 ! ! D83 D(4,5,12,1) -22.5778 -DE/DX = 0.0 ! ! D84 D(4,5,12,3) -48.8675 -DE/DX = 0.0 ! ! D85 D(4,5,12,9) 0.005 -DE/DX = 0.0 ! ! D86 D(4,5,12,14) -122.7875 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) -146.0818 -DE/DX = 0.0 ! ! D88 D(7,5,12,3) -172.3714 -DE/DX = 0.0 ! ! D89 D(7,5,12,9) -123.499 -DE/DX = 0.0 ! ! D90 D(7,5,12,14) 113.7086 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) -177.5959 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) 156.1144 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) -155.0131 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) 82.1944 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) -118.669 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) -144.9586 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) -96.0862 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) 141.1214 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) 116.258 -DE/DX = 0.0 ! ! D100 D(5,8,12,13) 51.747 -DE/DX = 0.0 ! ! D101 D(2,9,12,5) -23.5751 -DE/DX = 0.0 ! ! D102 D(2,9,12,8) -3.1976 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) -67.2664 -DE/DX = 0.0 ! ! D104 D(2,9,12,14) 92.3073 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) -0.0026 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 20.3749 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -43.6939 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 115.8798 -DE/DX = 0.0 ! ! D109 D(10,9,12,5) -134.0741 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -113.6966 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) -177.7654 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -18.1917 -DE/DX = 0.0 ! ! D113 D(11,9,12,5) 79.53 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 99.9075 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 35.8387 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) -164.5876 -DE/DX = 0.0 ! ! D117 D(1,12,13,4) -0.0023 -DE/DX = 0.0 ! ! D118 D(1,12,13,7) 23.559 -DE/DX = 0.0 ! ! D119 D(1,12,13,15) 134.0604 -DE/DX = 0.0 ! ! D120 D(1,12,13,16) -79.5388 -DE/DX = 0.0 ! ! D121 D(3,12,13,4) -20.3826 -DE/DX = 0.0 ! ! D122 D(3,12,13,7) 3.1787 -DE/DX = 0.0 ! ! D123 D(3,12,13,15) 113.6801 -DE/DX = 0.0 ! ! D124 D(3,12,13,16) -99.9191 -DE/DX = 0.0 ! ! D125 D(9,12,13,4) 43.6932 -DE/DX = 0.0 ! ! D126 D(9,12,13,7) 67.2545 -DE/DX = 0.0 ! ! D127 D(9,12,13,15) 177.756 -DE/DX = 0.0 ! ! D128 D(9,12,13,16) -35.8432 -DE/DX = 0.0 ! ! D129 D(14,12,13,4) -115.8806 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) -92.3193 -DE/DX = 0.0 ! ! D131 D(14,12,13,15) 18.1821 -DE/DX = 0.0 ! ! D132 D(14,12,13,16) 164.5829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982081 -1.206242 0.235610 2 1 0 -1.296234 -2.125731 -0.226554 3 1 0 -0.850410 -1.278237 1.299295 4 6 0 -1.406282 -0.000018 -0.307799 5 6 0 -0.982113 1.206270 0.235493 6 1 0 -1.775332 -0.000097 -1.318400 7 1 0 -1.296348 2.125685 -0.226765 8 1 0 -0.850497 1.278416 1.299181 9 6 0 0.982099 -1.206248 -0.235604 10 1 0 1.296339 -2.125724 0.226528 11 1 0 0.850430 -1.278268 -1.299295 12 6 0 1.406286 -0.000020 0.307799 13 6 0 0.982117 1.206264 -0.235507 14 1 0 1.775308 -0.000059 1.318411 15 1 0 1.296247 2.125692 0.226792 16 1 0 0.850525 1.278380 -1.299192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074219 1.801450 0.000000 4 C 1.389323 2.130110 2.127343 0.000000 5 C 2.412512 3.378519 2.705882 1.389322 0.000000 6 H 2.121080 2.437208 3.056379 1.075878 2.121108 7 H 3.378504 4.251415 3.756914 2.130085 1.075987 8 H 2.705924 3.756962 2.556653 2.127363 1.074225 9 C 2.019912 2.456895 2.391483 2.676671 3.146475 10 H 2.456975 2.631867 2.545112 3.479698 4.036534 11 H 2.391488 2.545022 3.105726 2.776642 3.447712 12 C 2.676655 3.479626 2.776613 2.879150 2.676717 13 C 3.146460 4.036478 3.447683 2.676713 2.019911 14 H 3.198520 4.042248 2.920360 3.573104 3.198642 15 H 4.036414 5.000107 4.164748 3.479668 2.456896 16 H 3.447812 4.164985 4.022637 2.776750 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.437220 0.000000 8 H 3.056411 1.801432 0.000000 9 C 3.198542 4.036480 3.447830 0.000000 10 H 4.042308 5.000197 4.165052 1.075987 0.000000 11 H 2.920396 4.164837 4.022670 1.074226 1.801431 12 C 3.573125 3.479743 2.776744 1.389320 2.130096 13 C 3.198670 2.456992 2.391433 2.412512 3.378514 14 H 4.422648 4.042452 2.920569 2.121093 2.437226 15 H 4.042424 2.631969 2.544878 3.378509 4.251415 16 H 2.920616 2.545012 3.105644 2.705903 3.756927 11 12 13 14 15 11 H 0.000000 12 C 2.127357 0.000000 13 C 2.705898 1.389324 0.000000 14 H 3.056404 1.075878 2.121091 0.000000 15 H 3.756946 2.130099 1.075986 2.437201 0.000000 16 H 2.556648 2.127346 1.074218 3.056383 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976547 -1.206420 0.256777 2 1 0 -1.300446 -2.125969 -0.198489 3 1 0 -0.821913 -1.278384 1.317370 4 6 0 -1.412608 -0.000276 -0.277343 5 6 0 -0.977019 1.206092 0.256654 6 1 0 -1.803405 -0.000429 -1.279736 7 1 0 -1.301333 2.125447 -0.198709 8 1 0 -0.822466 1.278269 1.317250 9 6 0 0.976994 -1.206074 -0.256763 10 1 0 1.301312 -2.125490 0.198475 11 1 0 0.822388 -1.278125 -1.317361 12 6 0 1.412604 0.000234 0.277346 13 6 0 0.976577 1.206438 -0.256673 14 1 0 1.803374 0.000269 1.279749 15 1 0 1.300455 2.125926 0.198730 16 1 0 0.822022 1.278523 -1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904655 4.0347716 2.4718344 ********************************************************************** 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 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -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 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48840 1.61257 1.62727 1.67693 Alpha virt. eigenvalues -- 1.77698 1.95876 2.00075 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373455 0.387647 0.397048 0.438448 -0.112796 -0.042443 2 H 0.387647 0.471734 -0.024074 -0.044480 0.003386 -0.002382 3 H 0.397048 -0.024074 0.474412 -0.049701 0.000551 0.002277 4 C 0.438448 -0.044480 -0.049701 5.303564 0.438451 0.407690 5 C -0.112796 0.003386 0.000551 0.438451 5.373439 -0.042438 6 H -0.042443 -0.002382 0.002277 0.407690 -0.042438 0.468933 7 H 0.003386 -0.000062 -0.000042 -0.044483 0.387649 -0.002382 8 H 0.000551 -0.000042 0.001854 -0.049697 0.397048 0.002277 9 C 0.093274 -0.010560 -0.021052 -0.055849 -0.018446 0.000218 10 H -0.010558 -0.000291 -0.000567 0.001084 0.000187 -0.000017 11 H -0.021052 -0.000567 0.000964 -0.006387 0.000462 0.000401 12 C -0.055854 0.001084 -0.006388 -0.052678 -0.055843 0.000011 13 C -0.018448 0.000187 0.000462 -0.055846 0.093270 0.000219 14 H 0.000218 -0.000017 0.000401 0.000011 0.000219 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010560 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006386 -0.021052 0.000401 7 8 9 10 11 12 1 C 0.003386 0.000551 0.093274 -0.010558 -0.021052 -0.055854 2 H -0.000062 -0.000042 -0.010560 -0.000291 -0.000567 0.001084 3 H -0.000042 0.001854 -0.021052 -0.000567 0.000964 -0.006388 4 C -0.044483 -0.049697 -0.055849 0.001084 -0.006387 -0.052678 5 C 0.387649 0.397048 -0.018446 0.000187 0.000462 -0.055843 6 H -0.002382 0.002277 0.000218 -0.000017 0.000401 0.000011 7 H 0.471745 -0.024078 0.000187 0.000000 -0.000011 0.001084 8 H -0.024078 0.474416 0.000462 -0.000011 -0.000005 -0.006387 9 C 0.000187 0.000462 5.373447 0.387648 0.397047 0.438448 10 H 0.000000 -0.000011 0.387648 0.471739 -0.024077 -0.044481 11 H -0.000011 -0.000005 0.397047 -0.024077 0.474417 -0.049698 12 C 0.001084 -0.006387 0.438448 -0.044481 -0.049698 5.303566 13 C -0.010557 -0.021055 -0.112796 0.003386 0.000551 0.438452 14 H -0.000017 0.000401 -0.042441 -0.002382 0.002277 0.407690 15 H -0.000291 -0.000567 0.003386 -0.000062 -0.000042 -0.044482 16 H -0.000567 0.000964 0.000551 -0.000042 0.001854 -0.049700 13 14 15 16 1 C -0.018448 0.000218 0.000187 0.000461 2 H 0.000187 -0.000017 0.000000 -0.000011 3 H 0.000462 0.000401 -0.000011 -0.000005 4 C -0.055846 0.000011 0.001084 -0.006386 5 C 0.093270 0.000219 -0.010560 -0.021052 6 H 0.000219 0.000004 -0.000017 0.000401 7 H -0.010557 -0.000017 -0.000291 -0.000567 8 H -0.021055 0.000401 -0.000567 0.000964 9 C -0.112796 -0.042441 0.003386 0.000551 10 H 0.003386 -0.002382 -0.000062 -0.000042 11 H 0.000551 0.002277 -0.000042 0.001854 12 C 0.438452 0.407690 -0.044482 -0.049700 13 C 5.373448 -0.042441 0.387648 0.397049 14 H -0.042441 0.468935 -0.002382 0.002277 15 H 0.387648 -0.002382 0.471740 -0.024074 16 H 0.397049 0.002277 -0.024074 0.474408 Mulliken atomic charges: 1 1 C -0.433525 2 H 0.218447 3 H 0.223870 4 C -0.224825 5 C -0.433524 6 H 0.207247 7 H 0.218439 8 H 0.223870 9 C -0.433522 10 H 0.218444 11 H 0.223867 12 C -0.224823 13 C -0.433527 14 H 0.207246 15 H 0.218444 16 H 0.223872 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008792 4 C -0.017578 5 C 0.008785 9 C 0.008789 12 C -0.017578 13 C 0.008789 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3842 YY= -35.6401 ZZ= -36.8781 XY= -0.0019 XZ= 2.0270 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4167 YY= 3.3274 ZZ= 2.0893 XY= -0.0019 XZ= 2.0270 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6141 YYYY= -308.2542 ZZZZ= -86.4854 XXXY= -0.0132 XXXZ= 13.2175 YYYX= -0.0048 YYYZ= 0.0037 ZZZX= 2.6618 ZZZY= 0.0008 XXYY= -111.4658 XXZZ= -73.4689 YYZZ= -68.8282 XXYZ= 0.0012 YYXZ= 4.0318 ZZXY= -0.0002 N-N= 2.317680697031D+02 E-N=-1.001876445035D+03 KE= 2.312270831178D+02 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||# opt=(ts,m odredundant,noeigen) freq hf/3-21g geom=connectivity||Chair Frozen Coo rdinate optimisation 2||0,1|C,-0.9820805283,-1.2062424363,0.2356098516 |H,-1.2962344072,-2.1257307707,-0.2265535313|H,-0.8504102865,-1.278236 7266,1.2992954492|C,-1.4062822651,-0.0000176818,-0.30779872|C,-0.98211 31665,1.2062700211,0.2354931185|H,-1.7753318806,-0.0000969298,-1.31839 99449|H,-1.2963475162,2.1256846349,-0.2267646758|H,-0.850497415,1.2784 16079,1.2991812123|C,0.9820989928,-1.2062484062,-0.2356043489|H,1.2963 393253,-2.1257239352,0.2265284529|H,0.8504298806,-1.2782683429,-1.2992 954596|C,1.4062863232,-0.0000200819,0.30779941|C,0.9821170282,1.206263 6579,-0.2355070593|H,1.7753080249,-0.0000589592,1.3184110789|H,1.29624 68538,2.1256915535,0.2267922809|H,0.8505249167,1.278379764,-1.29919244 46||Version=IA32W-G09RevB.01|State=1-A|HF=-231.619322|RMSD=2.107e-009| RMSF=5.433e-005|Dipole=-0.0000035,-0.0000395,-0.0000003|Quadrupole=-4. 089693,2.47383,1.6158629,-0.0002152,1.385088,0.0002067|PG=C01 [X(C6H10 )]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 18:50:37 2011. 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 Frozen Coordinate optimisation 2 -------------------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_chair_ts1_opt2v2.chk Charge = 0 Multiplicity = 1 C,0,-0.9820805283,-1.2062424363,0.2356098516 H,0,-1.2962344072,-2.1257307707,-0.2265535313 H,0,-0.8504102865,-1.2782367266,1.2992954492 C,0,-1.4062822651,-0.0000176818,-0.30779872 C,0,-0.9821131665,1.2062700211,0.2354931185 H,0,-1.7753318806,-0.0000969298,-1.3183999449 H,0,-1.2963475162,2.1256846349,-0.2267646758 H,0,-0.850497415,1.278416079,1.2991812123 C,0,0.9820989928,-1.2062484062,-0.2356043489 H,0,1.2963393253,-2.1257239352,0.2265284529 H,0,0.8504298806,-1.2782683429,-1.2992954596 C,0,1.4062863232,-0.0000200819,0.30779941 C,0,0.9821170282,1.2062636579,-0.2355070593 H,0,1.7753080249,-0.0000589592,1.3184110789 H,0,1.2962468538,2.1256915535,0.2267922809 H,0,0.8505249167,1.278379764,-1.2991924446 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0199 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.457 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3915 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4569 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3915 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7766 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6767 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7766 calculate D2E/DX2 analytically ! ! R15 R(4,13) 2.6767 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7767 calculate D2E/DX2 analytically ! ! R17 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,12) 2.6767 calculate D2E/DX2 analytically ! ! R20 R(5,13) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.4569 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.3914 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.457 calculate D2E/DX2 analytically ! ! R24 R(8,12) 2.7767 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.3914 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9984 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0973 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.5442 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 131.0872 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.8756 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 82.2364 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 122.6554 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3447 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 83.7849 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 43.596 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 48.7989 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 49.2431 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 120.508 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 118.1689 calculate D2E/DX2 analytically ! ! A16 A(1,4,13) 96.215 calculate D2E/DX2 analytically ! ! A17 A(1,4,16) 106.9303 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1715 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 96.2176 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 106.9304 calculate D2E/DX2 analytically ! ! A21 A(6,4,9) 109.3525 calculate D2E/DX2 analytically ! ! A22 A(6,4,11) 86.7517 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 109.3584 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 86.7584 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 53.571 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.462 calculate D2E/DX2 analytically ! ! A27 A(11,4,13) 59.4628 calculate D2E/DX2 analytically ! ! A28 A(11,4,16) 54.8227 calculate D2E/DX2 analytically ! ! A29 A(4,5,7) 118.9961 calculate D2E/DX2 analytically ! ! A30 A(4,5,8) 118.8771 calculate D2E/DX2 analytically ! ! A31 A(4,5,12) 83.7824 calculate D2E/DX2 analytically ! ! A32 A(4,5,15) 127.3481 calculate D2E/DX2 analytically ! ! A33 A(7,5,8) 113.8155 calculate D2E/DX2 analytically ! ! A34 A(7,5,12) 131.0922 calculate D2E/DX2 analytically ! ! A35 A(7,5,15) 87.1073 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 85.5457 calculate D2E/DX2 analytically ! ! A37 A(8,5,15) 82.2272 calculate D2E/DX2 analytically ! ! A38 A(8,5,16) 122.6515 calculate D2E/DX2 analytically ! ! A39 A(12,5,15) 48.7988 calculate D2E/DX2 analytically ! ! A40 A(12,5,16) 49.2423 calculate D2E/DX2 analytically ! ! A41 A(15,5,16) 43.5977 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 43.5973 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 48.7997 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 87.1015 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 82.2353 calculate D2E/DX2 analytically ! ! A46 A(2,9,12) 127.3452 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 49.2425 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 85.5496 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 122.6554 calculate D2E/DX2 analytically ! ! A50 A(4,9,10) 131.0922 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 83.7843 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8153 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.9973 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.8766 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 53.5712 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.4628 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 96.2175 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 109.352 calculate D2E/DX2 analytically ! ! A59 A(3,12,5) 59.4627 calculate D2E/DX2 analytically ! ! A60 A(3,12,8) 54.8232 calculate D2E/DX2 analytically ! ! A61 A(3,12,13) 106.9301 calculate D2E/DX2 analytically ! ! A62 A(3,12,14) 86.7512 calculate D2E/DX2 analytically ! ! A63 A(5,12,9) 96.2157 calculate D2E/DX2 analytically ! ! A64 A(5,12,14) 109.3563 calculate D2E/DX2 analytically ! ! A65 A(8,12,9) 106.9317 calculate D2E/DX2 analytically ! ! A66 A(8,12,14) 86.7561 calculate D2E/DX2 analytically ! ! A67 A(9,12,13) 120.508 calculate D2E/DX2 analytically ! ! A68 A(9,12,14) 118.1703 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.1698 calculate D2E/DX2 analytically ! ! A70 A(4,13,7) 48.7978 calculate D2E/DX2 analytically ! ! A71 A(4,13,8) 49.2429 calculate D2E/DX2 analytically ! ! A72 A(4,13,12) 83.7826 calculate D2E/DX2 analytically ! ! A73 A(4,13,15) 131.0859 calculate D2E/DX2 analytically ! ! A74 A(7,13,8) 43.5963 calculate D2E/DX2 analytically ! ! A75 A(7,13,12) 127.3466 calculate D2E/DX2 analytically ! ! A76 A(7,13,15) 87.1022 calculate D2E/DX2 analytically ! ! A77 A(7,13,16) 82.2299 calculate D2E/DX2 analytically ! ! A78 A(8,13,15) 85.5389 calculate D2E/DX2 analytically ! ! A79 A(8,13,16) 122.6531 calculate D2E/DX2 analytically ! ! A80 A(12,13,15) 118.9973 calculate D2E/DX2 analytically ! ! A81 A(12,13,16) 118.8758 calculate D2E/DX2 analytically ! ! A82 A(15,13,16) 113.8183 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7596 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.1846 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -134.0686 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -113.691 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 35.8391 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.5859 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 79.5302 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 99.9077 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -67.2664 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 92.3086 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -23.5753 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -3.1977 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -43.6933 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 115.8816 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,13) -0.0023 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,16) 20.3753 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,5) 146.085 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,8) 172.3736 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) 123.5117 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -113.6971 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,5) 22.5777 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,8) 48.8663 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,13) 0.0045 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,14) 122.7956 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,5) 177.5814 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,8) -156.13 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 155.0082 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -82.2006 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,5) 118.6573 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,8) 144.9459 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 96.0841 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -141.1247 calculate D2E/DX2 analytically ! ! D33 D(1,3,9,12) 116.2684 calculate D2E/DX2 analytically ! ! D34 D(1,4,5,7) 177.7621 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,8) -35.843 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,12) 43.6923 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,15) 67.253 calculate D2E/DX2 analytically ! ! D38 D(6,4,5,7) 18.1877 calculate D2E/DX2 analytically ! ! D39 D(6,4,5,8) 164.5825 calculate D2E/DX2 analytically ! ! D40 D(6,4,5,12) -115.8821 calculate D2E/DX2 analytically ! ! D41 D(6,4,5,15) -92.3215 calculate D2E/DX2 analytically ! ! D42 D(9,4,5,7) 134.0673 calculate D2E/DX2 analytically ! ! D43 D(9,4,5,8) -79.5379 calculate D2E/DX2 analytically ! ! D44 D(9,4,5,12) -0.0026 calculate D2E/DX2 analytically ! ! D45 D(9,4,5,15) 23.5581 calculate D2E/DX2 analytically ! ! D46 D(11,4,5,7) 113.6871 calculate D2E/DX2 analytically ! ! D47 D(11,4,5,8) -99.9181 calculate D2E/DX2 analytically ! ! D48 D(11,4,5,12) -20.3828 calculate D2E/DX2 analytically ! ! D49 D(11,4,5,15) 3.1779 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,2) 155.0097 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,3) 96.0838 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,10) 123.5124 calculate D2E/DX2 analytically ! ! D53 D(5,4,9,12) 0.005 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,2) -82.1969 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,3) -141.1228 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,10) -113.6942 calculate D2E/DX2 analytically ! ! D57 D(6,4,9,12) 122.7984 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,2) 177.5828 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,3) 118.6569 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,10) 146.0855 calculate D2E/DX2 analytically ! ! D61 D(13,4,9,12) 22.5781 calculate D2E/DX2 analytically ! ! D62 D(16,4,9,2) -156.1285 calculate D2E/DX2 analytically ! ! D63 D(16,4,9,3) 144.9456 calculate D2E/DX2 analytically ! ! D64 D(16,4,9,10) 172.3742 calculate D2E/DX2 analytically ! ! D65 D(16,4,9,12) 48.8668 calculate D2E/DX2 analytically ! ! D66 D(9,4,11,1) 51.7372 calculate D2E/DX2 analytically ! ! D67 D(1,4,13,7) -155.012 calculate D2E/DX2 analytically ! ! D68 D(1,4,13,8) -96.0868 calculate D2E/DX2 analytically ! ! D69 D(1,4,13,12) 0.0045 calculate D2E/DX2 analytically ! ! D70 D(1,4,13,15) -123.4984 calculate D2E/DX2 analytically ! ! D71 D(6,4,13,7) 82.1967 calculate D2E/DX2 analytically ! ! D72 D(6,4,13,8) 141.1219 calculate D2E/DX2 analytically ! ! D73 D(6,4,13,12) -122.7868 calculate D2E/DX2 analytically ! ! D74 D(6,4,13,15) 113.7103 calculate D2E/DX2 analytically ! ! D75 D(9,4,13,7) -177.5945 calculate D2E/DX2 analytically ! ! D76 D(9,4,13,8) -118.6693 calculate D2E/DX2 analytically ! ! D77 D(9,4,13,12) -22.5781 calculate D2E/DX2 analytically ! ! D78 D(9,4,13,15) -146.0809 calculate D2E/DX2 analytically ! ! D79 D(11,4,13,7) 156.1159 calculate D2E/DX2 analytically ! ! D80 D(11,4,13,8) -144.9589 calculate D2E/DX2 analytically ! ! D81 D(11,4,13,12) -48.8676 calculate D2E/DX2 analytically ! ! D82 D(11,4,13,15) -172.3705 calculate D2E/DX2 analytically ! ! D83 D(4,5,12,1) -22.5778 calculate D2E/DX2 analytically ! ! D84 D(4,5,12,3) -48.8675 calculate D2E/DX2 analytically ! ! D85 D(4,5,12,9) 0.005 calculate D2E/DX2 analytically ! ! D86 D(4,5,12,14) -122.7875 calculate D2E/DX2 analytically ! ! D87 D(7,5,12,1) -146.0818 calculate D2E/DX2 analytically ! ! D88 D(7,5,12,3) -172.3714 calculate D2E/DX2 analytically ! ! D89 D(7,5,12,9) -123.499 calculate D2E/DX2 analytically ! ! D90 D(7,5,12,14) 113.7086 calculate D2E/DX2 analytically ! ! D91 D(15,5,12,1) -177.5959 calculate D2E/DX2 analytically ! ! D92 D(15,5,12,3) 156.1144 calculate D2E/DX2 analytically ! ! D93 D(15,5,12,9) -155.0131 calculate D2E/DX2 analytically ! ! D94 D(15,5,12,14) 82.1944 calculate D2E/DX2 analytically ! ! D95 D(16,5,12,1) -118.669 calculate D2E/DX2 analytically ! ! D96 D(16,5,12,3) -144.9586 calculate D2E/DX2 analytically ! ! D97 D(16,5,12,9) -96.0862 calculate D2E/DX2 analytically ! ! D98 D(16,5,12,14) 141.1214 calculate D2E/DX2 analytically ! ! D99 D(13,5,16,4) 116.258 calculate D2E/DX2 analytically ! ! D100 D(5,8,12,13) 51.747 calculate D2E/DX2 analytically ! ! D101 D(2,9,12,5) -23.5751 calculate D2E/DX2 analytically ! ! D102 D(2,9,12,8) -3.1976 calculate D2E/DX2 analytically ! ! D103 D(2,9,12,13) -67.2664 calculate D2E/DX2 analytically ! ! D104 D(2,9,12,14) 92.3073 calculate D2E/DX2 analytically ! ! D105 D(4,9,12,5) -0.0026 calculate D2E/DX2 analytically ! ! D106 D(4,9,12,8) 20.3749 calculate D2E/DX2 analytically ! ! D107 D(4,9,12,13) -43.6939 calculate D2E/DX2 analytically ! ! D108 D(4,9,12,14) 115.8798 calculate D2E/DX2 analytically ! ! D109 D(10,9,12,5) -134.0741 calculate D2E/DX2 analytically ! ! D110 D(10,9,12,8) -113.6966 calculate D2E/DX2 analytically ! ! D111 D(10,9,12,13) -177.7654 calculate D2E/DX2 analytically ! ! D112 D(10,9,12,14) -18.1917 calculate D2E/DX2 analytically ! ! D113 D(11,9,12,5) 79.53 calculate D2E/DX2 analytically ! ! D114 D(11,9,12,8) 99.9075 calculate D2E/DX2 analytically ! ! D115 D(11,9,12,13) 35.8387 calculate D2E/DX2 analytically ! ! D116 D(11,9,12,14) -164.5876 calculate D2E/DX2 analytically ! ! D117 D(1,12,13,4) -0.0023 calculate D2E/DX2 analytically ! ! D118 D(1,12,13,7) 23.559 calculate D2E/DX2 analytically ! ! D119 D(1,12,13,15) 134.0604 calculate D2E/DX2 analytically ! ! D120 D(1,12,13,16) -79.5388 calculate D2E/DX2 analytically ! ! D121 D(3,12,13,4) -20.3826 calculate D2E/DX2 analytically ! ! D122 D(3,12,13,7) 3.1787 calculate D2E/DX2 analytically ! ! D123 D(3,12,13,15) 113.6801 calculate D2E/DX2 analytically ! ! D124 D(3,12,13,16) -99.9191 calculate D2E/DX2 analytically ! ! D125 D(9,12,13,4) 43.6932 calculate D2E/DX2 analytically ! ! D126 D(9,12,13,7) 67.2545 calculate D2E/DX2 analytically ! ! D127 D(9,12,13,15) 177.756 calculate D2E/DX2 analytically ! ! D128 D(9,12,13,16) -35.8432 calculate D2E/DX2 analytically ! ! D129 D(14,12,13,4) -115.8806 calculate D2E/DX2 analytically ! ! D130 D(14,12,13,7) -92.3193 calculate D2E/DX2 analytically ! ! D131 D(14,12,13,15) 18.1821 calculate D2E/DX2 analytically ! ! D132 D(14,12,13,16) 164.5829 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982081 -1.206242 0.235610 2 1 0 -1.296234 -2.125731 -0.226554 3 1 0 -0.850410 -1.278237 1.299295 4 6 0 -1.406282 -0.000018 -0.307799 5 6 0 -0.982113 1.206270 0.235493 6 1 0 -1.775332 -0.000097 -1.318400 7 1 0 -1.296348 2.125685 -0.226765 8 1 0 -0.850497 1.278416 1.299181 9 6 0 0.982099 -1.206248 -0.235604 10 1 0 1.296339 -2.125724 0.226528 11 1 0 0.850430 -1.278268 -1.299295 12 6 0 1.406286 -0.000020 0.307799 13 6 0 0.982117 1.206264 -0.235507 14 1 0 1.775308 -0.000059 1.318411 15 1 0 1.296247 2.125692 0.226792 16 1 0 0.850525 1.278380 -1.299192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075986 0.000000 3 H 1.074219 1.801450 0.000000 4 C 1.389323 2.130110 2.127343 0.000000 5 C 2.412512 3.378519 2.705882 1.389322 0.000000 6 H 2.121080 2.437208 3.056379 1.075878 2.121108 7 H 3.378504 4.251415 3.756914 2.130085 1.075987 8 H 2.705924 3.756962 2.556653 2.127363 1.074225 9 C 2.019912 2.456895 2.391483 2.676671 3.146475 10 H 2.456975 2.631867 2.545112 3.479698 4.036534 11 H 2.391488 2.545022 3.105726 2.776642 3.447712 12 C 2.676655 3.479626 2.776613 2.879150 2.676717 13 C 3.146460 4.036478 3.447683 2.676713 2.019911 14 H 3.198520 4.042248 2.920360 3.573104 3.198642 15 H 4.036414 5.000107 4.164748 3.479668 2.456896 16 H 3.447812 4.164985 4.022637 2.776750 2.391448 6 7 8 9 10 6 H 0.000000 7 H 2.437220 0.000000 8 H 3.056411 1.801432 0.000000 9 C 3.198542 4.036480 3.447830 0.000000 10 H 4.042308 5.000197 4.165052 1.075987 0.000000 11 H 2.920396 4.164837 4.022670 1.074226 1.801431 12 C 3.573125 3.479743 2.776744 1.389320 2.130096 13 C 3.198670 2.456992 2.391433 2.412512 3.378514 14 H 4.422648 4.042452 2.920569 2.121093 2.437226 15 H 4.042424 2.631969 2.544878 3.378509 4.251415 16 H 2.920616 2.545012 3.105644 2.705903 3.756927 11 12 13 14 15 11 H 0.000000 12 C 2.127357 0.000000 13 C 2.705898 1.389324 0.000000 14 H 3.056404 1.075878 2.121091 0.000000 15 H 3.756946 2.130099 1.075986 2.437201 0.000000 16 H 2.556648 2.127346 1.074218 3.056383 1.801453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976547 -1.206420 0.256777 2 1 0 -1.300446 -2.125969 -0.198489 3 1 0 -0.821913 -1.278384 1.317370 4 6 0 -1.412608 -0.000276 -0.277343 5 6 0 -0.977019 1.206092 0.256654 6 1 0 -1.803405 -0.000429 -1.279736 7 1 0 -1.301333 2.125447 -0.198709 8 1 0 -0.822466 1.278269 1.317250 9 6 0 0.976994 -1.206074 -0.256763 10 1 0 1.301312 -2.125490 0.198475 11 1 0 0.822388 -1.278125 -1.317361 12 6 0 1.412604 0.000234 0.277346 13 6 0 0.976577 1.206438 -0.256673 14 1 0 1.803374 0.000269 1.279749 15 1 0 1.300455 2.125926 0.198730 16 1 0 0.822022 1.278523 -1.317267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904655 4.0347716 2.4718344 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 231.7680697031 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: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_chair_ts1_opt2v2.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) = -231.619322005 A.U. after 1 cycles Convg = 0.8205D-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= 4.03D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.85D-12 6.80D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.50D-13 1.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-14 4.32D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.86D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.92D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03223 -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 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12109 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29565 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48840 1.61257 1.62727 1.67693 Alpha virt. eigenvalues -- 1.77698 1.95876 2.00075 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373455 0.387647 0.397048 0.438448 -0.112796 -0.042443 2 H 0.387647 0.471734 -0.024074 -0.044480 0.003386 -0.002382 3 H 0.397048 -0.024074 0.474412 -0.049701 0.000551 0.002277 4 C 0.438448 -0.044480 -0.049701 5.303564 0.438451 0.407690 5 C -0.112796 0.003386 0.000551 0.438451 5.373439 -0.042438 6 H -0.042443 -0.002382 0.002277 0.407690 -0.042438 0.468933 7 H 0.003386 -0.000062 -0.000042 -0.044483 0.387649 -0.002382 8 H 0.000551 -0.000042 0.001854 -0.049697 0.397048 0.002277 9 C 0.093274 -0.010560 -0.021052 -0.055849 -0.018446 0.000218 10 H -0.010558 -0.000291 -0.000567 0.001084 0.000187 -0.000017 11 H -0.021052 -0.000567 0.000964 -0.006387 0.000462 0.000401 12 C -0.055854 0.001084 -0.006388 -0.052678 -0.055843 0.000011 13 C -0.018448 0.000187 0.000462 -0.055846 0.093270 0.000219 14 H 0.000218 -0.000017 0.000401 0.000011 0.000219 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010560 -0.000017 16 H 0.000461 -0.000011 -0.000005 -0.006386 -0.021052 0.000401 7 8 9 10 11 12 1 C 0.003386 0.000551 0.093274 -0.010558 -0.021052 -0.055854 2 H -0.000062 -0.000042 -0.010560 -0.000291 -0.000567 0.001084 3 H -0.000042 0.001854 -0.021052 -0.000567 0.000964 -0.006388 4 C -0.044483 -0.049697 -0.055849 0.001084 -0.006387 -0.052678 5 C 0.387649 0.397048 -0.018446 0.000187 0.000462 -0.055843 6 H -0.002382 0.002277 0.000218 -0.000017 0.000401 0.000011 7 H 0.471745 -0.024078 0.000187 0.000000 -0.000011 0.001084 8 H -0.024078 0.474416 0.000462 -0.000011 -0.000005 -0.006387 9 C 0.000187 0.000462 5.373446 0.387648 0.397047 0.438448 10 H 0.000000 -0.000011 0.387648 0.471739 -0.024077 -0.044481 11 H -0.000011 -0.000005 0.397047 -0.024077 0.474417 -0.049698 12 C 0.001084 -0.006387 0.438448 -0.044481 -0.049698 5.303566 13 C -0.010557 -0.021055 -0.112796 0.003386 0.000551 0.438452 14 H -0.000017 0.000401 -0.042441 -0.002382 0.002277 0.407690 15 H -0.000291 -0.000567 0.003386 -0.000062 -0.000042 -0.044482 16 H -0.000567 0.000964 0.000551 -0.000042 0.001854 -0.049700 13 14 15 16 1 C -0.018448 0.000218 0.000187 0.000461 2 H 0.000187 -0.000017 0.000000 -0.000011 3 H 0.000462 0.000401 -0.000011 -0.000005 4 C -0.055846 0.000011 0.001084 -0.006386 5 C 0.093270 0.000219 -0.010560 -0.021052 6 H 0.000219 0.000004 -0.000017 0.000401 7 H -0.010557 -0.000017 -0.000291 -0.000567 8 H -0.021055 0.000401 -0.000567 0.000964 9 C -0.112796 -0.042441 0.003386 0.000551 10 H 0.003386 -0.002382 -0.000062 -0.000042 11 H 0.000551 0.002277 -0.000042 0.001854 12 C 0.438452 0.407690 -0.044482 -0.049700 13 C 5.373448 -0.042441 0.387648 0.397049 14 H -0.042441 0.468935 -0.002382 0.002277 15 H 0.387648 -0.002382 0.471740 -0.024074 16 H 0.397049 0.002277 -0.024074 0.474408 Mulliken atomic charges: 1 1 C -0.433525 2 H 0.218447 3 H 0.223870 4 C -0.224825 5 C -0.433524 6 H 0.207247 7 H 0.218439 8 H 0.223870 9 C -0.433522 10 H 0.218444 11 H 0.223867 12 C -0.224823 13 C -0.433527 14 H 0.207246 15 H 0.218444 16 H 0.223872 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008792 4 C -0.017578 5 C 0.008785 9 C 0.008789 12 C -0.017578 13 C 0.008789 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084213 2 H 0.018083 3 H -0.009716 4 C -0.212627 5 C 0.084250 6 H 0.027448 7 H 0.018068 8 H -0.009719 9 C 0.084254 10 H 0.018074 11 H -0.009722 12 C -0.212630 13 C 0.084211 14 H 0.027448 15 H 0.018078 16 H -0.009712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092580 2 H 0.000000 3 H 0.000000 4 C -0.185179 5 C 0.092599 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092606 10 H 0.000000 11 H 0.000000 12 C -0.185182 13 C 0.092577 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3842 YY= -35.6401 ZZ= -36.8781 XY= -0.0019 XZ= 2.0270 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4167 YY= 3.3274 ZZ= 2.0893 XY= -0.0019 XZ= 2.0270 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6141 YYYY= -308.2542 ZZZZ= -86.4854 XXXY= -0.0132 XXXZ= 13.2175 YYYX= -0.0048 YYYZ= 0.0037 ZZZX= 2.6618 ZZZY= 0.0008 XXYY= -111.4658 XXZZ= -73.4689 YYZZ= -68.8282 XXYZ= 0.0012 YYXZ= 4.0318 ZZXY= -0.0002 N-N= 2.317680697031D+02 E-N=-1.001876445226D+03 KE= 2.312270831838D+02 Exact polarizability: 64.170 -0.002 70.930 5.818 0.001 49.759 Approx polarizability: 63.903 -0.001 69.178 7.410 0.002 45.875 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 --- -818.0501 -4.9049 -4.5698 0.0008 0.0010 0.0010 Low frequencies --- 4.0501 209.4965 396.1943 ****** 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 -- -818.0501 209.4965 396.1943 Red. masses -- 9.8835 2.2185 6.7578 Frc consts -- 3.8969 0.0574 0.6250 IR Inten -- 5.9248 1.5688 0.0000 Raman Activ -- 0.0000 0.0000 16.8024 Depolar (P) -- 0.7487 0.3468 0.3858 Depolar (U) -- 0.8563 0.5150 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 11 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2768 421.9424 496.9453 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0000 6.3618 0.0000 Raman Activ -- 17.1881 0.0000 3.8591 Depolar (P) -- 0.7500 0.7482 0.5426 Depolar (U) -- 0.8571 0.8560 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 3 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1211 575.0063 876.0985 Red. masses -- 1.5773 2.6391 1.6035 Frc consts -- 0.2592 0.5141 0.7252 IR Inten -- 1.2862 0.0000 172.4468 Raman Activ -- 0.0000 36.2691 0.0001 Depolar (P) -- 0.7429 0.7496 0.7222 Depolar (U) -- 0.8525 0.8569 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 3 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.36 0.03 -0.11 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7194 905.2999 909.7329 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0017 30.2662 0.0000 Raman Activ -- 9.7656 0.0000 0.7446 Depolar (P) -- 0.7211 0.7335 0.7500 Depolar (U) -- 0.8379 0.8463 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 3 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 6 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 11 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 14 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 16 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2551 1086.9780 1097.1732 Red. masses -- 1.2976 1.9490 1.2746 Frc consts -- 0.7942 1.3568 0.9040 IR Inten -- 3.4368 0.0000 38.3485 Raman Activ -- 0.0000 36.7157 0.0000 Depolar (P) -- 0.2446 0.1279 0.2512 Depolar (U) -- 0.3931 0.2268 0.4016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 3 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 15 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5477 1135.3502 1137.5824 Red. masses -- 1.0523 1.7009 1.0262 Frc consts -- 0.7605 1.2918 0.7824 IR Inten -- 0.0000 4.3755 2.7744 Raman Activ -- 3.5612 0.0000 0.0000 Depolar (P) -- 0.7500 0.6457 0.7498 Depolar (U) -- 0.8571 0.7847 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 3 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 11 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0439 1222.2234 1247.5848 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0202 12.6362 7.7078 Depolar (P) -- 0.6671 0.0871 0.7500 Depolar (U) -- 0.8003 0.1603 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 3 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 11 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.3520 1367.9440 1391.4178 Red. masses -- 1.3419 1.4599 1.8714 Frc consts -- 1.2699 1.6095 2.1347 IR Inten -- 6.2356 2.9545 0.0000 Raman Activ -- 0.0000 0.0000 23.9102 Depolar (P) -- 0.2476 0.6379 0.2114 Depolar (U) -- 0.3969 0.7789 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9889 1414.3147 1575.2545 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3118 2.0470 IR Inten -- 0.0000 1.1674 4.8916 Raman Activ -- 26.1151 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.7495 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 3 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9679 1677.6840 1679.4051 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2017 11.5277 Raman Activ -- 18.2399 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.7461 Depolar (U) -- 0.8571 0.8569 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 3 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 31 32 33 A A A Frequencies -- 1680.6438 1731.8953 3299.2308 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4448 6.8017 IR Inten -- 0.0000 0.0000 18.9673 Raman Activ -- 18.7707 3.2940 0.0002 Depolar (P) -- 0.7470 0.7500 0.7439 Depolar (U) -- 0.8552 0.8571 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 3 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 6 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 8 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 9 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 11 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7836 3303.9748 3306.1598 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0001 0.0000 42.1636 Raman Activ -- 48.8240 146.6215 0.0001 Depolar (P) -- 0.7500 0.2775 0.5147 Depolar (U) -- 0.8571 0.4344 0.6796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 3 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 1 0.00 0.00 0.00 0.15 0.00 0.36 0.00 0.00 0.00 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 -0.15 0.00 -0.36 0.00 0.00 0.00 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.6781 3319.3265 3372.6081 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4698 IR Inten -- 26.7400 0.0000 6.2031 Raman Activ -- 0.0000 322.4767 0.0000 Depolar (P) -- 0.1052 0.1389 0.5452 Depolar (U) -- 0.1904 0.2439 0.7057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.08 0.04 0.04 0.13 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 10 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 11 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.2080 3378.6207 3383.1139 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0000 0.0001 43.2930 Raman Activ -- 124.5352 93.3231 0.0001 Depolar (P) -- 0.6453 0.7494 0.7457 Depolar (U) -- 0.7844 0.8567 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 2 1 0.09 0.26 0.13 0.10 0.30 0.14 -0.09 -0.27 -0.13 3 1 0.05 -0.03 0.32 0.06 -0.03 0.40 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.10 -0.30 0.15 -0.09 0.26 -0.12 -0.09 0.27 -0.13 8 1 0.06 0.03 0.37 -0.05 -0.02 -0.35 -0.06 -0.03 -0.36 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.10 0.30 -0.15 0.09 -0.26 0.12 -0.09 0.27 -0.13 11 1 -0.06 -0.03 -0.37 0.05 0.02 0.35 -0.06 -0.03 -0.36 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 0.01 0.02 0.05 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 15 1 -0.09 -0.26 -0.13 -0.10 -0.30 -0.14 -0.09 -0.27 -0.13 16 1 -0.05 0.03 -0.32 -0.06 0.03 -0.40 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.14993 447.29699 730.12223 X 0.99990 -0.00013 0.01385 Y 0.00013 1.00000 0.00001 Z -0.01385 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): 4.59047 4.03477 2.47183 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.9 (Joules/Mol) 95.77437 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.03 603.24 607.08 714.99 (Kelvin) 759.85 827.30 1260.51 1261.40 1302.52 1308.90 1466.48 1563.92 1578.59 1593.51 1633.51 1636.73 1676.24 1758.50 1794.99 1823.43 1968.16 2001.94 2031.53 2034.88 2266.44 2310.63 2413.81 2416.29 2418.07 2491.81 4746.85 4747.65 4753.68 4756.82 4771.95 4775.76 4852.42 4860.48 4861.08 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 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 0.810341D-57 -57.091332 -131.457651 Total V=0 0.129325D+14 13.111682 30.190764 Vib (Bot) 0.216147D-69 -69.665251 -160.410169 Vib (Bot) 1 0.948256D+00 -0.023074 -0.053131 Vib (Bot) 2 0.451121D+00 -0.345707 -0.796020 Vib (Bot) 3 0.419023D+00 -0.377763 -0.869831 Vib (Bot) 4 0.415527D+00 -0.381401 -0.878208 Vib (Bot) 5 0.331622D+00 -0.479356 -1.103758 Vib (Bot) 6 0.303356D+00 -0.518047 -1.192848 Vib (Bot) 7 0.266334D+00 -0.574574 -1.323005 Vib (V=0) 0.344956D+01 0.537763 1.238246 Vib (V=0) 1 0.157200D+01 0.196453 0.452350 Vib (V=0) 2 0.117343D+01 0.069458 0.159932 Vib (V=0) 3 0.115236D+01 0.061590 0.141816 Vib (V=0) 4 0.115013D+01 0.060745 0.139871 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106651D+01 0.027965 0.064392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108121 11.761884 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033315 0.000034950 0.000067104 2 1 0.000021488 -0.000012237 -0.000005276 3 1 -0.000051156 0.000001054 0.000026625 4 6 0.000169996 -0.000006554 -0.000093360 5 6 -0.000041713 -0.000034970 0.000075625 6 1 -0.000087485 0.000003629 0.000037586 7 1 0.000029815 0.000014060 -0.000008217 8 1 -0.000053167 -0.000006601 0.000023380 9 6 0.000040822 0.000033174 -0.000073496 10 1 -0.000028978 -0.000012859 0.000009478 11 1 0.000051220 0.000005654 -0.000022324 12 6 -0.000170038 0.000006966 0.000094142 13 6 0.000033569 -0.000036900 -0.000068798 14 1 0.000088284 -0.000001361 -0.000037887 15 1 -0.000021685 0.000013399 0.000003447 16 1 0.000052343 -0.000001402 -0.000028028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170038 RMS 0.000054328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026991 RMS 0.000007876 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 0.00772 0.00812 0.01057 0.01377 Eigenvalues --- 0.01540 0.01627 0.01649 0.01671 0.01719 Eigenvalues --- 0.02068 0.02104 0.02385 0.02423 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19809 0.23522 Eigenvalues --- 0.23615 0.25289 0.26344 0.26527 0.26730 Eigenvalues --- 0.28236 0.29834 0.31412 0.31582 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R5 R21 1 -0.30514 0.30514 -0.20029 0.20027 -0.19975 R8 R6 R25 R9 R22 1 0.19974 0.12195 -0.12193 0.11935 -0.11934 Angle between quadratic step and forces= 31.44 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025429 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R2 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R3 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R4 3.81708 0.00001 0.00000 0.00098 0.00098 3.81806 R5 4.64301 0.00000 0.00000 0.00030 0.00030 4.64331 R6 4.51926 0.00002 0.00000 0.00144 0.00144 4.52070 R7 5.05814 -0.00001 0.00000 0.00020 0.00020 5.05834 R8 4.64286 0.00000 0.00000 0.00045 0.00045 4.64331 R9 4.51925 0.00003 0.00000 0.00145 0.00145 4.52070 R10 5.24704 0.00000 0.00000 0.00049 0.00049 5.24753 R11 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R12 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R13 5.05818 -0.00001 0.00000 0.00017 0.00017 5.05834 R14 5.24709 0.00000 0.00000 0.00044 0.00044 5.24753 R15 5.05825 -0.00001 0.00000 0.00009 0.00009 5.05834 R16 5.24730 0.00000 0.00000 0.00023 0.00023 5.24753 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R19 5.05826 -0.00001 0.00000 0.00008 0.00008 5.05834 R20 3.81708 0.00001 0.00000 0.00098 0.00098 3.81806 R21 4.64286 0.00000 0.00000 0.00045 0.00045 4.64331 R22 4.51918 0.00003 0.00000 0.00152 0.00152 4.52070 R23 4.64304 0.00000 0.00000 0.00027 0.00027 4.64331 R24 5.24729 0.00000 0.00000 0.00024 0.00024 5.24753 R25 4.51915 0.00003 0.00000 0.00155 0.00155 4.52070 R26 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R27 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R28 2.62543 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R29 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R30 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R32 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A2 2.07691 0.00000 0.00000 0.00016 0.00016 2.07707 A3 1.52013 -0.00001 0.00000 -0.00033 -0.00033 1.51981 A4 1.49303 0.00000 0.00000 -0.00005 -0.00005 1.49297 A5 2.28790 -0.00001 0.00000 -0.00027 -0.00027 2.28763 A6 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A7 1.43530 0.00001 0.00000 0.00039 0.00039 1.43568 A8 2.14074 0.00001 0.00000 0.00018 0.00018 2.14092 A9 2.22258 0.00000 0.00000 -0.00031 -0.00031 2.22228 A10 1.46232 0.00000 0.00000 -0.00016 -0.00016 1.46216 A11 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A12 0.85170 0.00000 0.00000 -0.00002 -0.00002 0.85169 A13 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A14 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A15 2.06244 0.00001 0.00000 0.00039 0.00039 2.06283 A16 1.67927 0.00000 0.00000 0.00016 0.00016 1.67943 A17 1.86629 0.00000 0.00000 0.00012 0.00012 1.86640 A18 2.06248 0.00000 0.00000 0.00035 0.00035 2.06283 A19 1.67931 0.00000 0.00000 0.00012 0.00012 1.67943 A20 1.86629 0.00000 0.00000 0.00012 0.00012 1.86640 A21 1.90856 0.00001 0.00000 0.00106 0.00106 1.90962 A22 1.51410 0.00001 0.00000 0.00110 0.00110 1.51520 A23 1.90866 0.00001 0.00000 0.00096 0.00096 1.90962 A24 1.51422 0.00001 0.00000 0.00098 0.00098 1.51520 A25 0.93499 0.00000 0.00000 -0.00010 -0.00010 0.93489 A26 1.03781 0.00000 0.00000 -0.00020 -0.00020 1.03761 A27 1.03782 -0.00001 0.00000 -0.00021 -0.00021 1.03761 A28 0.95684 -0.00001 0.00000 -0.00033 -0.00033 0.95651 A29 2.07687 0.00000 0.00000 0.00020 0.00020 2.07707 A30 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A31 1.46228 0.00000 0.00000 -0.00012 -0.00012 1.46216 A32 2.22264 0.00000 0.00000 -0.00037 -0.00037 2.22228 A33 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A34 2.28799 -0.00001 0.00000 -0.00036 -0.00036 2.28763 A35 1.52031 -0.00001 0.00000 -0.00050 -0.00050 1.51981 A36 1.49305 0.00000 0.00000 -0.00008 -0.00008 1.49297 A37 1.43514 0.00001 0.00000 0.00055 0.00055 1.43568 A38 2.14067 0.00001 0.00000 0.00025 0.00025 2.14092 A39 0.85170 0.00000 0.00000 -0.00001 -0.00001 0.85169 A40 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A41 0.76092 0.00000 0.00000 -0.00015 -0.00015 0.76077 A42 0.76092 0.00000 0.00000 -0.00014 -0.00014 0.76077 A43 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A44 1.52021 -0.00001 0.00000 -0.00040 -0.00040 1.51981 A45 1.43528 0.00001 0.00000 0.00041 0.00041 1.43568 A46 2.22259 0.00000 0.00000 -0.00031 -0.00031 2.22228 A47 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A48 1.49312 0.00000 0.00000 -0.00015 -0.00015 1.49297 A49 2.14074 0.00001 0.00000 0.00018 0.00018 2.14092 A50 2.28799 -0.00001 0.00000 -0.00036 -0.00036 2.28763 A51 1.46231 0.00000 0.00000 -0.00015 -0.00015 1.46216 A52 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A53 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A54 2.07479 0.00000 0.00000 -0.00004 -0.00004 2.07474 A55 0.93499 0.00000 0.00000 -0.00010 -0.00010 0.93489 A56 1.03782 -0.00001 0.00000 -0.00021 -0.00021 1.03761 A57 1.67931 0.00000 0.00000 0.00012 0.00012 1.67943 A58 1.90855 0.00001 0.00000 0.00107 0.00107 1.90962 A59 1.03782 0.00000 0.00000 -0.00021 -0.00021 1.03761 A60 0.95685 -0.00001 0.00000 -0.00033 -0.00033 0.95651 A61 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A62 1.51409 0.00001 0.00000 0.00111 0.00111 1.51520 A63 1.67928 0.00000 0.00000 0.00015 0.00015 1.67943 A64 1.90863 0.00001 0.00000 0.00099 0.00099 1.90962 A65 1.86631 0.00000 0.00000 0.00009 0.00009 1.86640 A66 1.51418 0.00001 0.00000 0.00102 0.00102 1.51520 A67 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A68 2.06246 0.00000 0.00000 0.00037 0.00037 2.06283 A69 2.06245 0.00000 0.00000 0.00038 0.00038 2.06283 A70 0.85168 0.00000 0.00000 0.00000 0.00000 0.85169 A71 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A72 1.46228 0.00000 0.00000 -0.00012 -0.00012 1.46216 A73 2.28788 -0.00001 0.00000 -0.00025 -0.00025 2.28763 A74 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A75 2.22262 0.00000 0.00000 -0.00034 -0.00034 2.22228 A76 1.52022 -0.00001 0.00000 -0.00041 -0.00041 1.51981 A77 1.43518 0.00001 0.00000 0.00050 0.00050 1.43568 A78 1.49294 0.00000 0.00000 0.00004 0.00004 1.49297 A79 2.14070 0.00001 0.00000 0.00022 0.00022 2.14092 A80 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A81 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A82 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -3.10249 0.00000 0.00000 -0.00019 -0.00019 -3.10268 D2 -0.31738 0.00002 0.00000 0.00182 0.00182 -0.31557 D3 -2.33994 0.00001 0.00000 0.00041 0.00041 -2.33952 D4 -1.98428 0.00001 0.00000 0.00044 0.00044 -1.98384 D5 0.62551 0.00000 0.00000 -0.00048 -0.00048 0.62503 D6 -2.87257 0.00002 0.00000 0.00153 0.00153 -2.87104 D7 1.38806 0.00001 0.00000 0.00013 0.00013 1.38819 D8 1.74372 0.00001 0.00000 0.00016 0.00016 1.74388 D9 -1.17402 -0.00001 0.00000 -0.00080 -0.00080 -1.17482 D10 1.61109 0.00001 0.00000 0.00121 0.00121 1.61230 D11 -0.41147 0.00000 0.00000 -0.00019 -0.00019 -0.41166 D12 -0.05581 0.00000 0.00000 -0.00016 -0.00016 -0.05597 D13 -0.76259 -0.00001 0.00000 -0.00057 -0.00057 -0.76316 D14 2.02252 0.00001 0.00000 0.00144 0.00144 2.02396 D15 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D16 0.35562 0.00000 0.00000 0.00007 0.00007 0.35568 D17 2.54966 0.00000 0.00000 0.00023 0.00023 2.54989 D18 3.00849 0.00000 0.00000 0.00030 0.00030 3.00879 D19 2.15569 0.00000 0.00000 -0.00013 -0.00013 2.15555 D20 -1.98439 0.00001 0.00000 0.00073 0.00073 -1.98366 D21 0.39406 0.00000 0.00000 0.00028 0.00028 0.39434 D22 0.85288 0.00001 0.00000 0.00036 0.00036 0.85323 D23 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D24 2.14319 0.00001 0.00000 0.00078 0.00078 2.14397 D25 3.09938 0.00000 0.00000 -0.00008 -0.00008 3.09930 D26 -2.72498 0.00000 0.00000 -0.00001 -0.00001 -2.72499 D27 2.70540 -0.00001 0.00000 -0.00044 -0.00044 2.70496 D28 -1.43467 0.00000 0.00000 0.00042 0.00042 -1.43425 D29 2.07096 0.00000 0.00000 0.00001 0.00001 2.07097 D30 2.52978 0.00000 0.00000 0.00008 0.00008 2.52987 D31 1.67698 -0.00001 0.00000 -0.00035 -0.00035 1.67663 D32 -2.46309 0.00000 0.00000 0.00051 0.00051 -2.46258 D33 2.02927 0.00000 0.00000 0.00014 0.00014 2.02941 D34 3.10253 0.00000 0.00000 0.00015 0.00015 3.10268 D35 -0.62558 0.00000 0.00000 0.00055 0.00055 -0.62503 D36 0.76257 0.00001 0.00000 0.00058 0.00058 0.76316 D37 1.17379 0.00001 0.00000 0.00103 0.00103 1.17482 D38 0.31744 -0.00002 0.00000 -0.00187 -0.00187 0.31557 D39 2.87251 -0.00002 0.00000 -0.00147 -0.00147 2.87104 D40 -2.02252 -0.00001 0.00000 -0.00143 -0.00143 -2.02396 D41 -1.61131 -0.00001 0.00000 -0.00099 -0.00099 -1.61230 D42 2.33992 -0.00001 0.00000 -0.00039 -0.00039 2.33952 D43 -1.38820 -0.00001 0.00000 0.00001 0.00001 -1.38819 D44 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D45 0.41117 0.00000 0.00000 0.00049 0.00049 0.41166 D46 1.98421 -0.00001 0.00000 -0.00037 -0.00037 1.98384 D47 -1.74390 -0.00001 0.00000 0.00002 0.00002 -1.74388 D48 -0.35575 0.00000 0.00000 0.00006 0.00006 -0.35568 D49 0.05546 0.00000 0.00000 0.00051 0.00051 0.05597 D50 2.70543 -0.00001 0.00000 -0.00046 -0.00046 2.70496 D51 1.67698 -0.00001 0.00000 -0.00035 -0.00035 1.67663 D52 2.15570 0.00000 0.00000 -0.00014 -0.00014 2.15555 D53 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D54 -1.43461 0.00000 0.00000 0.00036 0.00036 -1.43425 D55 -2.46306 0.00000 0.00000 0.00048 0.00048 -2.46258 D56 -1.98434 0.00001 0.00000 0.00068 0.00068 -1.98366 D57 2.14324 0.00001 0.00000 0.00074 0.00074 2.14397 D58 3.09940 0.00000 0.00000 -0.00010 -0.00010 3.09930 D59 2.07095 0.00000 0.00000 0.00002 0.00002 2.07097 D60 2.54967 0.00000 0.00000 0.00022 0.00022 2.54989 D61 0.39406 0.00000 0.00000 0.00028 0.00028 0.39434 D62 -2.72496 0.00000 0.00000 -0.00003 -0.00003 -2.72499 D63 2.52978 0.00000 0.00000 0.00009 0.00009 2.52987 D64 3.00850 0.00000 0.00000 0.00029 0.00029 3.00879 D65 0.85289 0.00001 0.00000 0.00035 0.00035 0.85323 D66 0.90298 -0.00001 0.00000 -0.00017 -0.00017 0.90281 D67 -2.70547 0.00001 0.00000 0.00051 0.00051 -2.70496 D68 -1.67703 0.00001 0.00000 0.00040 0.00040 -1.67663 D69 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D70 -2.15545 0.00000 0.00000 -0.00010 -0.00010 -2.15555 D71 1.43460 0.00000 0.00000 -0.00036 -0.00036 1.43425 D72 2.46304 0.00000 0.00000 -0.00046 -0.00046 2.46258 D73 -2.14303 -0.00001 0.00000 -0.00094 -0.00094 -2.14397 D74 1.98462 -0.00001 0.00000 -0.00096 -0.00096 1.98366 D75 -3.09961 0.00000 0.00000 0.00031 0.00031 -3.09930 D76 -2.07117 0.00000 0.00000 0.00020 0.00020 -2.07097 D77 -0.39406 -0.00001 0.00000 -0.00028 -0.00028 -0.39434 D78 -2.54959 0.00000 0.00000 -0.00030 -0.00030 -2.54989 D79 2.72474 0.00000 0.00000 0.00025 0.00025 2.72499 D80 -2.53001 0.00000 0.00000 0.00014 0.00014 -2.52987 D81 -0.85290 -0.00001 0.00000 -0.00033 -0.00033 -0.85323 D82 -3.00843 0.00000 0.00000 -0.00036 -0.00036 -3.00879 D83 -0.39406 0.00000 0.00000 -0.00028 -0.00028 -0.39434 D84 -0.85290 -0.00001 0.00000 -0.00033 -0.00033 -0.85323 D85 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D86 -2.14305 -0.00001 0.00000 -0.00093 -0.00093 -2.14397 D87 -2.54961 0.00000 0.00000 -0.00029 -0.00029 -2.54989 D88 -3.00845 0.00000 0.00000 -0.00034 -0.00034 -3.00879 D89 -2.15546 0.00000 0.00000 -0.00009 -0.00009 -2.15555 D90 1.98459 -0.00001 0.00000 -0.00093 -0.00093 1.98366 D91 -3.09963 0.00000 0.00000 0.00033 0.00033 -3.09930 D92 2.72471 0.00000 0.00000 0.00028 0.00028 2.72499 D93 -2.70549 0.00001 0.00000 0.00053 0.00053 -2.70496 D94 1.43456 0.00000 0.00000 -0.00031 -0.00031 1.43425 D95 -2.07116 0.00000 0.00000 0.00019 0.00019 -2.07097 D96 -2.53001 0.00000 0.00000 0.00014 0.00014 -2.52987 D97 -1.67702 0.00001 0.00000 0.00039 0.00039 -1.67663 D98 2.46303 0.00000 0.00000 -0.00045 -0.00045 2.46258 D99 2.02909 0.00000 0.00000 0.00032 0.00032 2.02941 D100 0.90316 -0.00001 0.00000 -0.00034 -0.00034 0.90281 D101 -0.41146 0.00000 0.00000 -0.00019 -0.00019 -0.41166 D102 -0.05581 0.00000 0.00000 -0.00016 -0.00016 -0.05597 D103 -1.17402 -0.00001 0.00000 -0.00079 -0.00079 -1.17482 D104 1.61107 0.00001 0.00000 0.00124 0.00124 1.61230 D105 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D106 0.35561 0.00000 0.00000 0.00008 0.00008 0.35568 D107 -0.76260 -0.00001 0.00000 -0.00056 -0.00056 -0.76316 D108 2.02248 0.00001 0.00000 0.00147 0.00147 2.02396 D109 -2.34003 0.00001 0.00000 0.00051 0.00051 -2.33952 D110 -1.98438 0.00001 0.00000 0.00054 0.00054 -1.98384 D111 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D112 -0.31750 0.00002 0.00000 0.00194 0.00194 -0.31557 D113 1.38806 0.00001 0.00000 0.00013 0.00013 1.38819 D114 1.74372 0.00001 0.00000 0.00016 0.00016 1.74388 D115 0.62550 0.00000 0.00000 -0.00047 -0.00047 0.62503 D116 -2.87260 0.00002 0.00000 0.00156 0.00156 -2.87104 D117 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D118 0.41118 0.00000 0.00000 0.00047 0.00047 0.41166 D119 2.33980 -0.00001 0.00000 -0.00027 -0.00027 2.33952 D120 -1.38821 -0.00001 0.00000 0.00002 0.00002 -1.38819 D121 -0.35574 0.00000 0.00000 0.00006 0.00006 -0.35568 D122 0.05548 0.00000 0.00000 0.00049 0.00049 0.05597 D123 1.98409 -0.00001 0.00000 -0.00025 -0.00025 1.98384 D124 -1.74392 -0.00001 0.00000 0.00004 0.00004 -1.74388 D125 0.76259 0.00001 0.00000 0.00057 0.00057 0.76316 D126 1.17381 0.00001 0.00000 0.00100 0.00100 1.17482 D127 3.10243 0.00000 0.00000 0.00026 0.00026 3.10268 D128 -0.62558 0.00000 0.00000 0.00055 0.00055 -0.62503 D129 -2.02250 -0.00001 0.00000 -0.00146 -0.00146 -2.02396 D130 -1.61128 -0.00001 0.00000 -0.00103 -0.00103 -1.61230 D131 0.31734 -0.00002 0.00000 -0.00177 -0.00177 0.31557 D132 2.87251 -0.00002 0.00000 -0.00148 -0.00148 2.87104 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.724060D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0199 -DE/DX = 0.0 ! ! R5 R(1,10) 2.457 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3915 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4569 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3915 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7766 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6767 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7766 -DE/DX = 0.0 ! ! R15 R(4,13) 2.6767 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7767 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0199 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4569 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3914 -DE/DX = 0.0 ! ! R23 R(7,13) 2.457 -DE/DX = 0.0 ! ! R24 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9984 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0973 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5442 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0872 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8756 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2364 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6554 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3447 -DE/DX = 0.0 ! ! A10 A(4,1,12) 83.7849 -DE/DX = 0.0 ! ! A11 A(10,1,11) 43.596 -DE/DX = 0.0 ! ! A12 A(10,1,12) 48.7989 -DE/DX = 0.0 ! ! A13 A(11,1,12) 49.2431 -DE/DX = 0.0 ! ! A14 A(1,4,5) 120.508 -DE/DX = 0.0 ! ! A15 A(1,4,6) 118.1689 -DE/DX = 0.0 ! ! A16 A(1,4,13) 96.215 -DE/DX = 0.0 ! ! A17 A(1,4,16) 106.9303 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1715 -DE/DX = 0.0 ! ! A19 A(5,4,9) 96.2176 -DE/DX = 0.0 ! ! A20 A(5,4,11) 106.9304 -DE/DX = 0.0 ! ! A21 A(6,4,9) 109.3525 -DE/DX = 0.0 ! ! A22 A(6,4,11) 86.7517 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.3584 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.7584 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.571 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.462 -DE/DX = 0.0 ! ! A27 A(11,4,13) 59.4628 -DE/DX = 0.0 ! ! A28 A(11,4,16) 54.8227 -DE/DX = 0.0 ! ! A29 A(4,5,7) 118.9961 -DE/DX = 0.0 ! ! A30 A(4,5,8) 118.8771 -DE/DX = 0.0 ! ! A31 A(4,5,12) 83.7824 -DE/DX = 0.0 ! ! A32 A(4,5,15) 127.3481 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8155 -DE/DX = 0.0 ! ! A34 A(7,5,12) 131.0922 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.1073 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.5457 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.2272 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6515 -DE/DX = 0.0 ! ! A39 A(12,5,15) 48.7988 -DE/DX = 0.0 ! ! A40 A(12,5,16) 49.2423 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.5977 -DE/DX = 0.0 ! ! A42 A(2,9,3) 43.5973 -DE/DX = 0.0 ! ! A43 A(2,9,4) 48.7997 -DE/DX = 0.0 ! ! A44 A(2,9,10) 87.1015 -DE/DX = 0.0 ! ! A45 A(2,9,11) 82.2353 -DE/DX = 0.0 ! ! A46 A(2,9,12) 127.3452 -DE/DX = 0.0 ! ! A47 A(3,9,4) 49.2425 -DE/DX = 0.0 ! ! A48 A(3,9,10) 85.5496 -DE/DX = 0.0 ! ! A49 A(3,9,11) 122.6554 -DE/DX = 0.0 ! ! A50 A(4,9,10) 131.0922 -DE/DX = 0.0 ! ! A51 A(4,9,12) 83.7843 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8153 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9973 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8766 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5712 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.4628 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2175 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.352 -DE/DX = 0.0 ! ! A59 A(3,12,5) 59.4627 -DE/DX = 0.0 ! ! A60 A(3,12,8) 54.8232 -DE/DX = 0.0 ! ! A61 A(3,12,13) 106.9301 -DE/DX = 0.0 ! ! A62 A(3,12,14) 86.7512 -DE/DX = 0.0 ! ! A63 A(5,12,9) 96.2157 -DE/DX = 0.0 ! ! A64 A(5,12,14) 109.3563 -DE/DX = 0.0 ! ! A65 A(8,12,9) 106.9317 -DE/DX = 0.0 ! ! A66 A(8,12,14) 86.7561 -DE/DX = 0.0 ! ! A67 A(9,12,13) 120.508 -DE/DX = 0.0 ! ! A68 A(9,12,14) 118.1703 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.1698 -DE/DX = 0.0 ! ! A70 A(4,13,7) 48.7978 -DE/DX = 0.0 ! ! A71 A(4,13,8) 49.2429 -DE/DX = 0.0 ! ! A72 A(4,13,12) 83.7826 -DE/DX = 0.0 ! ! A73 A(4,13,15) 131.0859 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.5963 -DE/DX = 0.0 ! ! A75 A(7,13,12) 127.3466 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.1022 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.2299 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5389 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.6531 -DE/DX = 0.0 ! ! A80 A(12,13,15) 118.9973 -DE/DX = 0.0 ! ! A81 A(12,13,16) 118.8758 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7596 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.1846 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.0686 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.691 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8391 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.5859 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.5302 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9077 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.2664 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3086 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.5753 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.1977 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -43.6933 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 115.8816 -DE/DX = 0.0 ! ! D15 D(12,1,4,13) -0.0023 -DE/DX = 0.0 ! ! D16 D(12,1,4,16) 20.3753 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) 146.085 -DE/DX = 0.0 ! ! D18 D(2,1,12,8) 172.3736 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 123.5117 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -113.6971 -DE/DX = 0.0 ! ! D21 D(4,1,12,5) 22.5777 -DE/DX = 0.0 ! ! D22 D(4,1,12,8) 48.8663 -DE/DX = 0.0 ! ! D23 D(4,1,12,13) 0.0045 -DE/DX = 0.0 ! ! D24 D(4,1,12,14) 122.7956 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) 177.5814 -DE/DX = 0.0 ! ! D26 D(10,1,12,8) -156.13 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 155.0082 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -82.2006 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 118.6573 -DE/DX = 0.0 ! ! D30 D(11,1,12,8) 144.9459 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 96.0841 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -141.1247 -DE/DX = 0.0 ! ! D33 D(1,3,9,12) 116.2684 -DE/DX = 0.0 ! ! D34 D(1,4,5,7) 177.7621 -DE/DX = 0.0 ! ! D35 D(1,4,5,8) -35.843 -DE/DX = 0.0 ! ! D36 D(1,4,5,12) 43.6923 -DE/DX = 0.0 ! ! D37 D(1,4,5,15) 67.253 -DE/DX = 0.0 ! ! D38 D(6,4,5,7) 18.1877 -DE/DX = 0.0 ! ! D39 D(6,4,5,8) 164.5825 -DE/DX = 0.0 ! ! D40 D(6,4,5,12) -115.8821 -DE/DX = 0.0 ! ! D41 D(6,4,5,15) -92.3215 -DE/DX = 0.0 ! ! D42 D(9,4,5,7) 134.0673 -DE/DX = 0.0 ! ! D43 D(9,4,5,8) -79.5379 -DE/DX = 0.0 ! ! D44 D(9,4,5,12) -0.0026 -DE/DX = 0.0 ! ! D45 D(9,4,5,15) 23.5581 -DE/DX = 0.0 ! ! D46 D(11,4,5,7) 113.6871 -DE/DX = 0.0 ! ! D47 D(11,4,5,8) -99.9181 -DE/DX = 0.0 ! ! D48 D(11,4,5,12) -20.3828 -DE/DX = 0.0 ! ! D49 D(11,4,5,15) 3.1779 -DE/DX = 0.0 ! ! D50 D(5,4,9,2) 155.0097 -DE/DX = 0.0 ! ! D51 D(5,4,9,3) 96.0838 -DE/DX = 0.0 ! ! D52 D(5,4,9,10) 123.5124 -DE/DX = 0.0 ! ! D53 D(5,4,9,12) 0.005 -DE/DX = 0.0 ! ! D54 D(6,4,9,2) -82.1969 -DE/DX = 0.0 ! ! D55 D(6,4,9,3) -141.1228 -DE/DX = 0.0 ! ! D56 D(6,4,9,10) -113.6942 -DE/DX = 0.0 ! ! D57 D(6,4,9,12) 122.7984 -DE/DX = 0.0 ! ! D58 D(13,4,9,2) 177.5828 -DE/DX = 0.0 ! ! D59 D(13,4,9,3) 118.6569 -DE/DX = 0.0 ! ! D60 D(13,4,9,10) 146.0855 -DE/DX = 0.0 ! ! D61 D(13,4,9,12) 22.5781 -DE/DX = 0.0 ! ! D62 D(16,4,9,2) -156.1285 -DE/DX = 0.0 ! ! D63 D(16,4,9,3) 144.9456 -DE/DX = 0.0 ! ! D64 D(16,4,9,10) 172.3742 -DE/DX = 0.0 ! ! D65 D(16,4,9,12) 48.8668 -DE/DX = 0.0 ! ! D66 D(9,4,11,1) 51.7372 -DE/DX = 0.0 ! ! D67 D(1,4,13,7) -155.012 -DE/DX = 0.0 ! ! D68 D(1,4,13,8) -96.0868 -DE/DX = 0.0 ! ! D69 D(1,4,13,12) 0.0045 -DE/DX = 0.0 ! ! D70 D(1,4,13,15) -123.4984 -DE/DX = 0.0 ! ! D71 D(6,4,13,7) 82.1967 -DE/DX = 0.0 ! ! D72 D(6,4,13,8) 141.1219 -DE/DX = 0.0 ! ! D73 D(6,4,13,12) -122.7868 -DE/DX = 0.0 ! ! D74 D(6,4,13,15) 113.7103 -DE/DX = 0.0 ! ! D75 D(9,4,13,7) -177.5945 -DE/DX = 0.0 ! ! D76 D(9,4,13,8) -118.6693 -DE/DX = 0.0 ! ! D77 D(9,4,13,12) -22.5781 -DE/DX = 0.0 ! ! D78 D(9,4,13,15) -146.0809 -DE/DX = 0.0 ! ! D79 D(11,4,13,7) 156.1159 -DE/DX = 0.0 ! ! D80 D(11,4,13,8) -144.9589 -DE/DX = 0.0 ! ! D81 D(11,4,13,12) -48.8676 -DE/DX = 0.0 ! ! D82 D(11,4,13,15) -172.3705 -DE/DX = 0.0 ! ! D83 D(4,5,12,1) -22.5778 -DE/DX = 0.0 ! ! D84 D(4,5,12,3) -48.8675 -DE/DX = 0.0 ! ! D85 D(4,5,12,9) 0.005 -DE/DX = 0.0 ! ! D86 D(4,5,12,14) -122.7875 -DE/DX = 0.0 ! ! D87 D(7,5,12,1) -146.0818 -DE/DX = 0.0 ! ! D88 D(7,5,12,3) -172.3714 -DE/DX = 0.0 ! ! D89 D(7,5,12,9) -123.499 -DE/DX = 0.0 ! ! D90 D(7,5,12,14) 113.7086 -DE/DX = 0.0 ! ! D91 D(15,5,12,1) -177.5959 -DE/DX = 0.0 ! ! D92 D(15,5,12,3) 156.1144 -DE/DX = 0.0 ! ! D93 D(15,5,12,9) -155.0131 -DE/DX = 0.0 ! ! D94 D(15,5,12,14) 82.1944 -DE/DX = 0.0 ! ! D95 D(16,5,12,1) -118.669 -DE/DX = 0.0 ! ! D96 D(16,5,12,3) -144.9586 -DE/DX = 0.0 ! ! D97 D(16,5,12,9) -96.0862 -DE/DX = 0.0 ! ! D98 D(16,5,12,14) 141.1214 -DE/DX = 0.0 ! ! D99 D(13,5,16,4) 116.258 -DE/DX = 0.0 ! ! D100 D(5,8,12,13) 51.747 -DE/DX = 0.0 ! ! D101 D(2,9,12,5) -23.5751 -DE/DX = 0.0 ! ! D102 D(2,9,12,8) -3.1976 -DE/DX = 0.0 ! ! D103 D(2,9,12,13) -67.2664 -DE/DX = 0.0 ! ! D104 D(2,9,12,14) 92.3073 -DE/DX = 0.0 ! ! D105 D(4,9,12,5) -0.0026 -DE/DX = 0.0 ! ! D106 D(4,9,12,8) 20.3749 -DE/DX = 0.0 ! ! D107 D(4,9,12,13) -43.6939 -DE/DX = 0.0 ! ! D108 D(4,9,12,14) 115.8798 -DE/DX = 0.0 ! ! D109 D(10,9,12,5) -134.0741 -DE/DX = 0.0 ! ! D110 D(10,9,12,8) -113.6966 -DE/DX = 0.0 ! ! D111 D(10,9,12,13) -177.7654 -DE/DX = 0.0 ! ! D112 D(10,9,12,14) -18.1917 -DE/DX = 0.0 ! ! D113 D(11,9,12,5) 79.53 -DE/DX = 0.0 ! ! D114 D(11,9,12,8) 99.9075 -DE/DX = 0.0 ! ! D115 D(11,9,12,13) 35.8387 -DE/DX = 0.0 ! ! D116 D(11,9,12,14) -164.5876 -DE/DX = 0.0 ! ! D117 D(1,12,13,4) -0.0023 -DE/DX = 0.0 ! ! D118 D(1,12,13,7) 23.559 -DE/DX = 0.0 ! ! D119 D(1,12,13,15) 134.0604 -DE/DX = 0.0 ! ! D120 D(1,12,13,16) -79.5388 -DE/DX = 0.0 ! ! D121 D(3,12,13,4) -20.3826 -DE/DX = 0.0 ! ! D122 D(3,12,13,7) 3.1787 -DE/DX = 0.0 ! ! D123 D(3,12,13,15) 113.6801 -DE/DX = 0.0 ! ! D124 D(3,12,13,16) -99.9191 -DE/DX = 0.0 ! ! D125 D(9,12,13,4) 43.6932 -DE/DX = 0.0 ! ! D126 D(9,12,13,7) 67.2545 -DE/DX = 0.0 ! ! D127 D(9,12,13,15) 177.756 -DE/DX = 0.0 ! ! D128 D(9,12,13,16) -35.8432 -DE/DX = 0.0 ! ! D129 D(14,12,13,4) -115.8806 -DE/DX = 0.0 ! ! D130 D(14,12,13,7) -92.3193 -DE/DX = 0.0 ! ! D131 D(14,12,13,15) 18.1821 -DE/DX = 0.0 ! ! D132 D(14,12,13,16) 164.5829 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair Frozen Coo rdinate optimisation 2||0,1|C,-0.9820805283,-1.2062424363,0.2356098516 |H,-1.2962344072,-2.1257307707,-0.2265535313|H,-0.8504102865,-1.278236 7266,1.2992954492|C,-1.4062822651,-0.0000176818,-0.30779872|C,-0.98211 31665,1.2062700211,0.2354931185|H,-1.7753318806,-0.0000969298,-1.31839 99449|H,-1.2963475162,2.1256846349,-0.2267646758|H,-0.850497415,1.2784 16079,1.2991812123|C,0.9820989928,-1.2062484062,-0.2356043489|H,1.2963 393253,-2.1257239352,0.2265284529|H,0.8504298806,-1.2782683429,-1.2992 954596|C,1.4062863232,-0.0000200819,0.30779941|C,0.9821170282,1.206263 6579,-0.2355070593|H,1.7753080249,-0.0000589592,1.3184110789|H,1.29624 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD 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 Mon Dec 12 18:50:56 2011.