Entering Link 1 = C:\G09W\l1.exe PID= 4632. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 15-Feb-2012 ****************************************** %chk=H:\Computational\Module 3\Part 1\chair\chair ts 2b.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44036 0.00025 -0.30486 H -1.80366 0.0003 -1.31766 C -1.0706 -1.20773 0.25372 H -1.35849 -2.12886 -0.2181 H -0.89551 -1.27474 1.31012 C -1.07009 1.20813 0.25365 H -0.89484 1.27515 1.31005 H -1.35771 2.12937 -0.21817 C 1.44037 -0.0003 0.3048 H 1.80379 -0.0004 1.31755 C 1.07007 -1.20815 -0.2537 H 1.3577 -2.12942 0.21805 H 0.89469 -1.27506 -1.31004 C 1.07062 1.20777 -0.25364 H 0.8954 1.27494 -1.31 H 1.35855 2.12886 0.21829 The following ModRedundant input section has been read: B 3 11 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7866 estimate D2E/DX2 ! ! R5 R(1,13) 2.8442 estimate D2E/DX2 ! ! R6 R(1,14) 2.7867 estimate D2E/DX2 ! ! R7 R(1,15) 2.8445 estimate D2E/DX2 ! ! R8 R(3,4) 1.0742 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7867 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5976 estimate D2E/DX2 ! ! R13 R(3,13) 2.5124 estimate D2E/DX2 ! ! R14 R(4,11) 2.5975 estimate D2E/DX2 ! ! R15 R(5,9) 2.8445 estimate D2E/DX2 ! ! R16 R(5,11) 2.5127 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.7866 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5125 estimate D2E/DX2 ! ! R22 R(6,16) 2.5976 estimate D2E/DX2 ! ! R23 R(7,9) 2.8444 estimate D2E/DX2 ! ! R24 R(7,14) 2.5125 estimate D2E/DX2 ! ! R25 R(8,14) 2.5976 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1032 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1033 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7523 estimate D2E/DX2 ! ! A4 A(2,1,13) 86.8215 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7545 estimate D2E/DX2 ! ! A6 A(2,1,15) 86.8253 estimate D2E/DX2 ! ! A7 A(3,1,6) 121.9695 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4875 estimate D2E/DX2 ! ! A9 A(3,1,15) 108.36 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.4861 estimate D2E/DX2 ! ! A11 A(6,1,13) 108.3563 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3773 estimate D2E/DX2 ! ! A13 A(11,1,15) 57.3869 estimate D2E/DX2 ! ! A14 A(13,1,14) 57.3864 estimate D2E/DX2 ! ! A15 A(13,1,15) 53.2646 estimate D2E/DX2 ! ! A16 A(1,3,4) 120.0358 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.7667 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5128 estimate D2E/DX2 ! ! A19 A(1,3,12) 123.7108 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0016 estimate D2E/DX2 ! ! A21 A(4,3,9) 128.3939 estimate D2E/DX2 ! ! A22 A(4,3,12) 86.574 estimate D2E/DX2 ! ! A23 A(4,3,13) 85.0247 estimate D2E/DX2 ! ! A24 A(5,3,12) 80.7237 estimate D2E/DX2 ! ! A25 A(5,3,13) 118.915 estimate D2E/DX2 ! ! A26 A(9,3,12) 46.5 estimate D2E/DX2 ! ! A27 A(9,3,13) 47.0139 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4694 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.7694 estimate D2E/DX2 ! ! A30 A(1,6,8) 120.0356 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5134 estimate D2E/DX2 ! ! A32 A(1,6,16) 123.7161 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9992 estimate D2E/DX2 ! ! A34 A(7,6,15) 118.9026 estimate D2E/DX2 ! ! A35 A(7,6,16) 80.7087 estimate D2E/DX2 ! ! A36 A(8,6,9) 128.4 estimate D2E/DX2 ! ! A37 A(8,6,15) 85.0263 estimate D2E/DX2 ! ! A38 A(8,6,16) 86.5816 estimate D2E/DX2 ! ! A39 A(9,6,15) 47.0154 estimate D2E/DX2 ! ! A40 A(9,6,16) 46.5006 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4691 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3761 estimate D2E/DX2 ! ! A43 A(3,9,7) 57.3845 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7571 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.4892 estimate D2E/DX2 ! ! A46 A(5,9,6) 57.3825 estimate D2E/DX2 ! ! A47 A(5,9,7) 53.2594 estimate D2E/DX2 ! ! A48 A(5,9,10) 86.8281 estimate D2E/DX2 ! ! A49 A(5,9,14) 108.3555 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7598 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.4849 estimate D2E/DX2 ! ! A52 A(7,9,10) 86.8296 estimate D2E/DX2 ! ! A53 A(7,9,11) 108.3554 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1017 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.1005 estimate D2E/DX2 ! ! A56 A(11,9,14) 121.9748 estimate D2E/DX2 ! ! A57 A(1,11,4) 46.5008 estimate D2E/DX2 ! ! A58 A(1,11,5) 47.0136 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5155 estimate D2E/DX2 ! ! A60 A(1,11,12) 128.4019 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4685 estimate D2E/DX2 ! ! A62 A(4,11,9) 123.7156 estimate D2E/DX2 ! ! A63 A(4,11,12) 86.5796 estimate D2E/DX2 ! ! A64 A(4,11,13) 80.7089 estimate D2E/DX2 ! ! A65 A(5,11,12) 85.0331 estimate D2E/DX2 ! ! A66 A(5,11,13) 118.8979 estimate D2E/DX2 ! ! A67 A(9,11,12) 120.0379 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.7658 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.0019 estimate D2E/DX2 ! ! A70 A(1,14,7) 47.0147 estimate D2E/DX2 ! ! A71 A(1,14,8) 46.4996 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.5105 estimate D2E/DX2 ! ! A73 A(1,14,16) 128.3976 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4688 estimate D2E/DX2 ! ! A75 A(7,14,15) 118.903 estimate D2E/DX2 ! ! A76 A(7,14,16) 85.0245 estimate D2E/DX2 ! ! A77 A(8,14,9) 123.7118 estimate D2E/DX2 ! ! A78 A(8,14,15) 80.7094 estimate D2E/DX2 ! ! A79 A(8,14,16) 86.5807 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.77 estimate D2E/DX2 ! ! A81 A(9,14,16) 120.0357 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0008 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.3987 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6631 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 115.9609 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 93.2255 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -178.7213 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 28.0143 estimate D2E/DX2 ! ! D7 D(6,1,3,9) -48.3617 estimate D2E/DX2 ! ! D8 D(6,1,3,12) -71.0971 estimate D2E/DX2 ! ! D9 D(14,1,3,4) -130.3629 estimate D2E/DX2 ! ! D10 D(14,1,3,5) 76.3728 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0032 estimate D2E/DX2 ! ! D12 D(14,1,3,12) -22.7386 estimate D2E/DX2 ! ! D13 D(15,1,3,4) -110.7764 estimate D2E/DX2 ! ! D14 D(15,1,3,5) 95.9593 estimate D2E/DX2 ! ! D15 D(15,1,3,9) 19.5833 estimate D2E/DX2 ! ! D16 D(15,1,3,12) -3.1521 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 167.671 estimate D2E/DX2 ! ! D18 D(2,1,6,8) 14.4068 estimate D2E/DX2 ! ! D19 D(2,1,6,9) -115.9604 estimate D2E/DX2 ! ! D20 D(2,1,6,16) -93.2327 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -28.0064 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 178.7294 estimate D2E/DX2 ! ! D23 D(3,1,6,9) 48.3621 estimate D2E/DX2 ! ! D24 D(3,1,6,16) 71.0899 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -76.3684 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 130.3674 estimate D2E/DX2 ! ! D27 D(11,1,6,9) 0.0001 estimate D2E/DX2 ! ! D28 D(11,1,6,16) 22.7279 estimate D2E/DX2 ! ! D29 D(13,1,6,7) -95.958 estimate D2E/DX2 ! ! D30 D(13,1,6,8) 110.7778 estimate D2E/DX2 ! ! D31 D(13,1,6,9) -19.5894 estimate D2E/DX2 ! ! D32 D(13,1,6,16) 3.1383 estimate D2E/DX2 ! ! D33 D(2,1,11,4) -83.1871 estimate D2E/DX2 ! ! D34 D(2,1,11,5) -141.3399 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.1172 estimate D2E/DX2 ! ! D36 D(2,1,11,12) -114.192 estimate D2E/DX2 ! ! D37 D(6,1,11,4) 153.6954 estimate D2E/DX2 ! ! D38 D(6,1,11,5) 95.5426 estimate D2E/DX2 ! ! D39 D(6,1,11,9) -0.0003 estimate D2E/DX2 ! ! D40 D(6,1,11,12) 122.6905 estimate D2E/DX2 ! ! D41 D(14,1,11,4) 177.4111 estimate D2E/DX2 ! ! D42 D(14,1,11,5) 119.2583 estimate D2E/DX2 ! ! D43 D(14,1,11,9) 23.7154 estimate D2E/DX2 ! ! D44 D(14,1,11,12) 146.4062 estimate D2E/DX2 ! ! D45 D(15,1,11,4) -156.5289 estimate D2E/DX2 ! ! D46 D(15,1,11,5) 145.3183 estimate D2E/DX2 ! ! D47 D(15,1,11,9) 49.7754 estimate D2E/DX2 ! ! D48 D(15,1,11,12) 172.4662 estimate D2E/DX2 ! ! D49 D(2,1,14,7) 141.3401 estimate D2E/DX2 ! ! D50 D(2,1,14,8) 83.1868 estimate D2E/DX2 ! ! D51 D(2,1,14,9) -123.1125 estimate D2E/DX2 ! ! D52 D(2,1,14,16) 114.2054 estimate D2E/DX2 ! ! D53 D(3,1,14,7) -95.5409 estimate D2E/DX2 ! ! D54 D(3,1,14,8) -153.6942 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.0064 estimate D2E/DX2 ! ! D56 D(3,1,14,16) -122.6757 estimate D2E/DX2 ! ! D57 D(11,1,14,7) -119.2626 estimate D2E/DX2 ! ! D58 D(11,1,14,8) -177.4159 estimate D2E/DX2 ! ! D59 D(11,1,14,9) -23.7153 estimate D2E/DX2 ! ! D60 D(11,1,14,16) -146.3974 estimate D2E/DX2 ! ! D61 D(13,1,14,7) -145.325 estimate D2E/DX2 ! ! D62 D(13,1,14,8) 156.5217 estimate D2E/DX2 ! ! D63 D(13,1,14,9) -49.7776 estimate D2E/DX2 ! ! D64 D(13,1,14,16) -172.4598 estimate D2E/DX2 ! ! D65 D(1,3,9,6) 23.7195 estimate D2E/DX2 ! ! D66 D(1,3,9,7) 49.7818 estimate D2E/DX2 ! ! D67 D(1,3,9,10) 123.1242 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.0064 estimate D2E/DX2 ! ! D69 D(4,3,9,6) 146.4024 estimate D2E/DX2 ! ! D70 D(4,3,9,7) 172.4647 estimate D2E/DX2 ! ! D71 D(4,3,9,10) -114.1929 estimate D2E/DX2 ! ! D72 D(4,3,9,14) 122.6893 estimate D2E/DX2 ! ! D73 D(12,3,9,6) 177.4109 estimate D2E/DX2 ! ! D74 D(12,3,9,7) -156.5269 estimate D2E/DX2 ! ! D75 D(12,3,9,10) -83.1844 estimate D2E/DX2 ! ! D76 D(12,3,9,14) 153.6978 estimate D2E/DX2 ! ! D77 D(13,3,9,6) 119.2565 estimate D2E/DX2 ! ! D78 D(13,3,9,7) 145.3188 estimate D2E/DX2 ! ! D79 D(13,3,9,10) -141.3388 estimate D2E/DX2 ! ! D80 D(13,3,9,14) 95.5435 estimate D2E/DX2 ! ! D81 D(11,3,13,1) -115.6566 estimate D2E/DX2 ! ! D82 D(3,5,9,11) -54.2444 estimate D2E/DX2 ! ! D83 D(1,6,9,3) -23.719 estimate D2E/DX2 ! ! D84 D(1,6,9,5) -49.781 estimate D2E/DX2 ! ! D85 D(1,6,9,10) -123.1183 estimate D2E/DX2 ! ! D86 D(1,6,9,11) -0.0003 estimate D2E/DX2 ! ! D87 D(8,6,9,3) -146.4043 estimate D2E/DX2 ! ! D88 D(8,6,9,5) -172.4663 estimate D2E/DX2 ! ! D89 D(8,6,9,10) 114.1964 estimate D2E/DX2 ! ! D90 D(8,6,9,11) -122.6856 estimate D2E/DX2 ! ! D91 D(15,6,9,3) -119.2687 estimate D2E/DX2 ! ! D92 D(15,6,9,5) -145.3306 estimate D2E/DX2 ! ! D93 D(15,6,9,10) 141.332 estimate D2E/DX2 ! ! D94 D(15,6,9,11) -95.55 estimate D2E/DX2 ! ! D95 D(16,6,9,3) -177.4215 estimate D2E/DX2 ! ! D96 D(16,6,9,5) 156.5165 estimate D2E/DX2 ! ! D97 D(16,6,9,10) 83.1792 estimate D2E/DX2 ! ! D98 D(16,6,9,11) -153.7028 estimate D2E/DX2 ! ! D99 D(14,6,15,1) 115.6469 estimate D2E/DX2 ! ! D100 D(6,7,9,14) 54.2555 estimate D2E/DX2 ! ! D101 D(6,9,11,1) 0.0001 estimate D2E/DX2 ! ! D102 D(6,9,11,4) -22.7333 estimate D2E/DX2 ! ! D103 D(6,9,11,12) -130.3715 estimate D2E/DX2 ! ! D104 D(6,9,11,13) 76.3602 estimate D2E/DX2 ! ! D105 D(7,9,11,1) 19.5887 estimate D2E/DX2 ! ! D106 D(7,9,11,4) -3.1447 estimate D2E/DX2 ! ! D107 D(7,9,11,12) -110.7829 estimate D2E/DX2 ! ! D108 D(7,9,11,13) 95.9488 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9683 estimate D2E/DX2 ! ! D110 D(10,9,11,4) 93.2348 estimate D2E/DX2 ! ! D111 D(10,9,11,12) -14.4034 estimate D2E/DX2 ! ! D112 D(10,9,11,13) -167.6717 estimate D2E/DX2 ! ! D113 D(14,9,11,1) -48.358 estimate D2E/DX2 ! ! D114 D(14,9,11,4) -71.0914 estimate D2E/DX2 ! ! D115 D(14,9,11,12) -178.7296 estimate D2E/DX2 ! ! D116 D(14,9,11,13) 28.0021 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.0032 estimate D2E/DX2 ! ! D118 D(3,9,14,8) 22.7245 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -76.3702 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 130.3594 estimate D2E/DX2 ! ! D121 D(5,9,14,1) -19.5932 estimate D2E/DX2 ! ! D122 D(5,9,14,8) 3.1345 estimate D2E/DX2 ! ! D123 D(5,9,14,15) -95.9602 estimate D2E/DX2 ! ! D124 D(5,9,14,16) 110.7694 estimate D2E/DX2 ! ! D125 D(10,9,14,1) -115.9705 estimate D2E/DX2 ! ! D126 D(10,9,14,8) -93.2428 estimate D2E/DX2 ! ! D127 D(10,9,14,15) 167.6625 estimate D2E/DX2 ! ! D128 D(10,9,14,16) 14.3921 estimate D2E/DX2 ! ! D129 D(11,9,14,1) 48.3559 estimate D2E/DX2 ! ! D130 D(11,9,14,8) 71.0836 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -28.0111 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 178.7185 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 -1.440361 0.000251 -0.304857 2 1 0 -1.803656 0.000295 -1.317655 3 6 0 -1.070602 -1.207730 0.253719 4 1 0 -1.358486 -2.128864 -0.218105 5 1 0 -0.895514 -1.274736 1.310123 6 6 0 -1.070090 1.208133 0.253655 7 1 0 -0.894838 1.275152 1.310046 8 1 0 -1.357706 2.129374 -0.218166 9 6 0 1.440371 -0.000300 0.304803 10 1 0 1.803794 -0.000401 1.317554 11 6 0 1.070069 -1.208149 -0.253695 12 1 0 1.357704 -2.129418 0.218052 13 1 0 0.894689 -1.275064 -1.310043 14 6 0 1.070623 1.207772 -0.253639 15 1 0 0.895398 1.274936 -1.310004 16 1 0 1.358553 2.128863 0.218286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381285 2.113270 0.000000 4 H 2.132454 2.437315 1.074236 0.000000 5 H 2.128523 3.058700 1.072909 1.810900 0.000000 6 C 1.381309 2.113292 2.415863 3.382496 2.703930 7 H 2.128586 3.058761 2.703964 3.759992 2.549888 8 H 2.132489 2.437360 3.382509 4.258238 3.759954 9 C 2.944538 3.627131 2.786662 3.554971 2.844506 10 H 3.627225 4.467440 3.294168 4.109576 2.985004 11 C 2.786594 3.294031 2.199987 2.597472 2.512664 12 H 3.555009 4.109534 2.597586 2.750986 2.645769 13 H 2.844167 2.984571 2.512421 2.645393 3.173342 14 C 2.786713 3.294178 3.267554 4.127345 3.531840 15 H 2.844453 2.984905 3.531858 4.225884 4.071027 16 H 3.555079 4.109681 4.127336 5.069613 4.225803 6 7 8 9 10 6 C 0.000000 7 H 1.072924 0.000000 8 H 1.074254 1.810904 0.000000 9 C 2.786637 2.844379 3.555031 0.000000 10 H 3.294184 2.984913 4.109679 1.075983 0.000000 11 C 3.267431 3.531703 4.127277 1.381283 2.113251 12 H 4.127311 4.225812 5.069620 2.132487 2.437338 13 H 3.531540 4.070734 4.225598 2.128502 3.058677 14 C 2.200000 2.512506 2.597574 1.381307 2.113260 15 H 2.512496 3.173264 2.645496 2.128574 3.058714 16 H 2.597557 2.645474 2.751101 2.132490 2.437292 11 12 13 14 15 11 C 0.000000 12 H 1.074251 0.000000 13 H 1.072897 1.810905 0.000000 14 C 2.415921 3.382565 2.703963 0.000000 15 H 2.704073 3.760094 2.550000 1.072904 0.000000 16 H 3.382549 4.258281 3.760010 1.074256 1.810905 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 -1.440361 0.000251 -0.304857 2 1 0 -1.803656 0.000295 -1.317655 3 6 0 -1.070602 -1.207730 0.253719 4 1 0 -1.358486 -2.128864 -0.218105 5 1 0 -0.895514 -1.274736 1.310123 6 6 0 -1.070090 1.208133 0.253655 7 1 0 -0.894838 1.275152 1.310046 8 1 0 -1.357706 2.129374 -0.218166 9 6 0 1.440371 -0.000300 0.304803 10 1 0 1.803794 -0.000401 1.317554 11 6 0 1.070069 -1.208149 -0.253695 12 1 0 1.357704 -2.129418 0.218052 13 1 0 0.894689 -1.275064 -1.310043 14 6 0 1.070623 1.207772 -0.253639 15 1 0 0.895398 1.274936 -1.310004 16 1 0 1.358553 2.128863 0.218286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619805 3.6639006 2.3301550 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 227.7239773229 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) = -231.615185616 A.U. after 11 cycles Convg = 0.3386D-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 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28180 0.28802 0.31315 Alpha virt. eigenvalues -- 0.31970 0.32722 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38750 0.41748 0.53953 0.53998 Alpha virt. eigenvalues -- 0.58238 0.58632 0.87532 0.88087 0.88577 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06222 1.07158 Alpha virt. eigenvalues -- 1.07221 1.08350 1.11642 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30018 1.30331 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38112 1.40394 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46202 1.51054 1.60784 1.64798 1.65633 Alpha virt. eigenvalues -- 1.75800 1.86358 1.97258 2.23381 2.26204 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272801 0.405892 0.441292 -0.046113 -0.051668 0.441298 2 H 0.405892 0.464199 -0.040897 -0.002139 0.002195 -0.040894 3 C 0.441292 -0.040897 5.304165 0.389712 0.397111 -0.106040 4 H -0.046113 -0.002139 0.389712 0.470942 -0.023618 0.003066 5 H -0.051668 0.002195 0.397111 -0.023618 0.469695 0.000586 6 C 0.441298 -0.040894 -0.106040 0.003066 0.000586 5.304147 7 H -0.051662 0.002195 0.000588 -0.000016 0.001813 0.397108 8 H -0.046110 -0.002139 0.003065 -0.000058 -0.000016 0.389709 9 C -0.038458 0.000026 -0.036288 0.000512 -0.003745 -0.036293 10 H 0.000026 0.000003 0.000131 -0.000007 0.000266 0.000132 11 C -0.036301 0.000132 0.096380 -0.006578 -0.011852 -0.016857 12 H 0.000512 -0.000007 -0.006576 -0.000047 -0.000246 0.000124 13 H -0.003747 0.000266 -0.011862 -0.000246 0.000524 0.000323 14 C -0.036287 0.000131 -0.016854 0.000124 0.000322 0.096390 15 H -0.003745 0.000266 0.000322 -0.000005 0.000002 -0.011858 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006575 7 8 9 10 11 12 1 C -0.051662 -0.046110 -0.038458 0.000026 -0.036301 0.000512 2 H 0.002195 -0.002139 0.000026 0.000003 0.000132 -0.000007 3 C 0.000588 0.003065 -0.036288 0.000131 0.096380 -0.006576 4 H -0.000016 -0.000058 0.000512 -0.000007 -0.006578 -0.000047 5 H 0.001813 -0.000016 -0.003745 0.000266 -0.011852 -0.000246 6 C 0.397108 0.389709 -0.036293 0.000132 -0.016857 0.000124 7 H 0.469703 -0.023620 -0.003745 0.000265 0.000323 -0.000005 8 H -0.023620 0.470953 0.000512 -0.000007 0.000124 0.000000 9 C -0.003745 0.000512 5.272779 0.405891 0.441293 -0.046107 10 H 0.000265 -0.000007 0.405891 0.464207 -0.040899 -0.002139 11 C 0.000323 0.000124 0.441293 -0.040899 5.304156 0.389714 12 H -0.000005 0.000000 -0.046107 -0.002139 0.389714 0.470933 13 H 0.000002 -0.000005 -0.051674 0.002195 0.397114 -0.023617 14 C -0.011859 -0.006577 0.441297 -0.040898 -0.106017 0.003064 15 H 0.000524 -0.000246 -0.051663 0.002195 0.000588 -0.000016 16 H -0.000246 -0.000047 -0.046111 -0.002139 0.003065 -0.000058 13 14 15 16 1 C -0.003747 -0.036287 -0.003745 0.000512 2 H 0.000266 0.000131 0.000266 -0.000007 3 C -0.011862 -0.016854 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000524 0.000322 0.000002 -0.000005 6 C 0.000323 0.096390 -0.011858 -0.006575 7 H 0.000002 -0.011859 0.000524 -0.000246 8 H -0.000005 -0.006577 -0.000246 -0.000047 9 C -0.051674 0.441297 -0.051663 -0.046111 10 H 0.002195 -0.040898 0.002195 -0.002139 11 C 0.397114 -0.106017 0.000588 0.003065 12 H -0.023617 0.003064 -0.000016 -0.000058 13 H 0.469702 0.000589 0.001812 -0.000016 14 C 0.000589 5.304142 0.397109 0.389711 15 H 0.001812 0.397109 0.469693 -0.023619 16 H -0.000016 0.389711 -0.023619 0.470946 Mulliken atomic charges: 1 1 C -0.248243 2 H 0.210778 3 C -0.414373 4 H 0.214472 5 H 0.218636 6 C -0.414367 7 H 0.218634 8 H 0.214462 9 C -0.248226 10 H 0.210778 11 C -0.414384 12 H 0.214470 13 H 0.218641 14 C -0.414386 15 H 0.218641 16 H 0.214466 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037464 3 C 0.018735 6 C 0.018730 9 C -0.037449 11 C 0.018728 14 C 0.018721 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9758 YY= -35.6217 ZZ= -36.6090 XY= 0.0018 XZ= 1.9068 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2403 YY= 3.1138 ZZ= 2.1265 XY= 0.0018 XZ= 1.9068 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0002 XXY= -0.0004 XXZ= 0.0011 XZZ= -0.0009 YZZ= 0.0003 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8957 YYYY= -307.7436 ZZZZ= -87.0879 XXXY= 0.0123 XXXZ= 13.5753 YYYX= 0.0025 YYYZ= -0.0017 ZZZX= 2.5979 ZZZY= -0.0011 XXYY= -116.4090 XXZZ= -78.7503 YYZZ= -68.7588 XXYZ= -0.0017 YYXZ= 4.1313 ZZXY= 0.0018 N-N= 2.277239773229D+02 E-N=-9.937209758223D+02 KE= 2.311161563391D+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 0.000009772 0.000018505 0.000010668 2 1 -0.000000694 0.000001787 -0.000002695 3 6 0.010985394 -0.000007185 -0.002593431 4 1 -0.000004003 -0.000013785 -0.000002770 5 1 0.000005974 -0.000003719 -0.000003476 6 6 0.010981749 0.000006169 -0.002592983 7 1 -0.000008240 -0.000003465 -0.000012603 8 1 0.000004122 0.000001722 -0.000000971 9 6 0.000004552 0.000015677 0.000006884 10 1 -0.000000375 -0.000000507 0.000005602 11 6 -0.010990072 -0.000002939 0.002594152 12 1 -0.000002395 -0.000001422 0.000001602 13 1 0.000006025 -0.000007264 -0.000008093 14 6 -0.010997445 -0.000002341 0.002602280 15 1 0.000004348 -0.000000435 -0.000001707 16 1 0.000001288 -0.000000797 -0.000002459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997445 RMS 0.003259460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002325945 RMS 0.000462093 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 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 -1.440297 0.000290 -0.304886 2 1 0 -1.803597 0.000328 -1.317681 3 6 0 -1.070329 -1.207768 0.253695 4 1 0 -1.358368 -2.128994 -0.218172 5 1 0 -0.895381 -1.274819 1.310199 6 6 0 -1.070089 1.208196 0.253656 7 1 0 -0.894848 1.275211 1.310062 8 1 0 -1.357724 2.129434 -0.218156 9 6 0 1.440306 -0.000263 0.304831 10 1 0 1.803734 -0.000369 1.317581 11 6 0 1.069796 -1.208194 -0.253668 12 1 0 1.357584 -2.129553 0.218121 13 1 0 0.894562 -1.275132 -1.310119 14 6 0 1.070622 1.207835 -0.253642 15 1 0 0.895408 1.274992 -1.310023 16 1 0 1.358571 2.128923 0.218274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381410 2.113387 0.000000 4 H 2.132624 2.437451 1.074375 0.000000 5 H 2.128694 3.058858 1.072988 1.811046 0.000000 6 C 1.381325 2.113311 2.415964 3.382686 2.704102 7 H 2.128613 3.058789 2.704050 3.760181 2.550030 8 H 2.132509 2.437386 3.382626 4.258428 3.760129 9 C 2.944424 3.627045 2.786391 3.554941 2.844414 10 H 3.627139 4.467376 3.293919 4.109558 2.984879 11 C 2.786328 3.293788 2.199444 2.597135 2.512377 12 H 3.554983 4.109520 2.597251 2.750771 2.645573 13 H 2.844076 2.984447 2.512141 2.645208 3.173321 14 C 2.786665 3.294144 3.267445 4.127430 3.531903 15 H 2.844412 2.984871 3.531774 4.225963 4.071120 16 H 3.555058 4.109670 4.127265 5.069724 4.225880 6 7 8 9 10 6 C 0.000000 7 H 1.072937 0.000000 8 H 1.074253 1.810912 0.000000 9 C 2.786588 2.844339 3.555010 0.000000 10 H 3.294149 2.984879 4.109667 1.075983 0.000000 11 C 3.267327 3.531625 4.127212 1.381412 2.113369 12 H 4.127400 4.225897 5.069734 2.132660 2.437476 13 H 3.531596 4.070822 4.225666 2.128660 3.058827 14 C 2.199998 2.512525 2.597589 1.381325 2.113279 15 H 2.512515 3.173304 2.645534 2.128601 3.058741 16 H 2.597572 2.645510 2.751133 2.132511 2.437320 11 12 13 14 15 11 C 0.000000 12 H 1.074388 0.000000 13 H 1.072976 1.811061 0.000000 14 C 2.416030 3.382761 2.704121 0.000000 15 H 2.704165 3.760287 2.550124 1.072917 0.000000 16 H 3.382672 4.258477 3.760170 1.074254 1.810914 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 1.440297 -0.000268 -0.304886 2 1 0 1.803597 -0.000304 -1.317682 3 6 0 1.070321 1.207788 0.253695 4 1 0 1.358354 2.129016 -0.218172 5 1 0 0.895373 1.274838 1.310199 6 6 0 1.070097 -1.208176 0.253656 7 1 0 0.894856 -1.275192 1.310062 8 1 0 1.357738 -2.129412 -0.218156 9 6 0 -1.440306 0.000266 0.304831 10 1 0 -1.803734 0.000370 1.317580 11 6 0 -1.069804 1.208200 -0.253668 12 1 0 -1.357598 2.129558 0.218121 13 1 0 -0.894571 1.275139 -1.310120 14 6 0 -1.070614 -1.207829 -0.253642 15 1 0 -0.895400 -1.274984 -1.310023 16 1 0 -1.358558 -2.128919 0.218273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615978 3.6644097 2.3302800 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 227.7231475955 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) = -231.615197217 A.U. after 12 cycles Convg = 0.6494D-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 0.000028796 0.000051390 0.000064207 2 1 0.000001017 -0.000002044 -0.000000738 3 6 0.011004648 -0.000056706 -0.002616910 4 1 0.000021177 0.000073209 0.000043856 5 1 -0.000013751 0.000003854 -0.000058510 6 6 0.010900697 -0.000067244 -0.002600913 7 1 0.000000076 -0.000004635 -0.000025175 8 1 0.000007520 0.000001858 -0.000005039 9 6 -0.000014513 0.000046744 -0.000045830 10 1 -0.000002112 -0.000003915 0.000003889 11 6 -0.011009547 -0.000043335 0.002615623 12 1 -0.000027084 0.000084006 -0.000044890 13 1 0.000025299 -0.000002648 0.000047611 14 6 -0.010916305 -0.000078666 0.002610200 15 1 -0.000003972 -0.000001290 0.000010898 16 1 -0.000001946 -0.000000579 0.000001720 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009547 RMS 0.003251999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002314456 RMS 0.000458870 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 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 -1.440297 0.000212 -0.304886 2 1 0 -1.803597 0.000262 -1.317681 3 6 0 -1.070601 -1.207793 0.253721 4 1 0 -1.358505 -2.128924 -0.218095 5 1 0 -0.895524 -1.274794 1.310140 6 6 0 -1.069817 1.208171 0.253631 7 1 0 -0.894704 1.275236 1.310121 8 1 0 -1.357587 2.129504 -0.218233 9 6 0 1.440306 -0.000338 0.304831 10 1 0 1.803734 -0.000433 1.317581 11 6 0 1.070067 -1.208212 -0.253698 12 1 0 1.357722 -2.129478 0.218039 13 1 0 0.894699 -1.275119 -1.310062 14 6 0 1.070350 1.207818 -0.253612 15 1 0 0.895271 1.275005 -1.310080 16 1 0 1.358433 2.128999 0.218355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381301 2.113288 0.000000 4 H 2.132473 2.437341 1.074235 0.000000 5 H 2.128550 3.058727 1.072922 1.810908 0.000000 6 C 1.381434 2.113409 2.415964 3.382612 2.704017 7 H 2.128757 3.058920 2.704136 3.760167 2.550030 8 H 2.132659 2.437495 3.382699 4.258428 3.760143 9 C 2.944424 3.627045 2.786613 3.554950 2.844466 10 H 3.627139 4.467376 3.294134 4.109565 2.984970 11 C 2.786546 3.293997 2.199985 2.597487 2.512682 12 H 3.554988 4.109522 2.597601 2.751018 2.645806 13 H 2.844127 2.984537 2.512440 2.645430 3.173382 14 C 2.786448 3.293935 3.267451 4.127280 3.531762 15 H 2.844361 2.984781 3.531913 4.225952 4.071115 16 H 3.555053 4.109667 4.127425 5.069728 4.225887 6 7 8 9 10 6 C 0.000000 7 H 1.073003 0.000000 8 H 1.074394 1.811050 0.000000 9 C 2.786366 2.844287 3.555001 0.000000 10 H 3.293935 2.984787 4.109660 1.075983 0.000000 11 C 3.267322 3.531766 4.127362 1.381301 2.113271 12 H 4.127240 4.225890 5.069731 2.132508 2.437365 13 H 3.531457 4.070827 4.225677 2.128528 3.058704 14 C 2.199457 2.512220 2.597237 1.381436 2.113378 15 H 2.512216 3.173243 2.645311 2.128733 3.058864 16 H 2.597223 2.645278 2.750886 2.132664 2.437431 11 12 13 14 15 11 C 0.000000 12 H 1.074250 0.000000 13 H 1.072909 1.810915 0.000000 14 C 2.416030 3.382688 2.704055 0.000000 15 H 2.704231 3.760254 2.550124 1.072983 0.000000 16 H 3.382745 4.258477 3.760203 1.074392 1.811060 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 -1.440297 0.000235 -0.304886 2 1 0 -1.803597 0.000288 -1.317682 3 6 0 -1.070609 -1.207772 0.253721 4 1 0 -1.358520 -2.128901 -0.218095 5 1 0 -0.895533 -1.274775 1.310139 6 6 0 -1.069808 1.208192 0.253631 7 1 0 -0.894695 1.275255 1.310121 8 1 0 -1.357572 2.129527 -0.218233 9 6 0 1.440306 -0.000335 0.304831 10 1 0 1.803734 -0.000433 1.317580 11 6 0 1.070059 -1.208207 -0.253698 12 1 0 1.357707 -2.129475 0.218039 13 1 0 0.894690 -1.275113 -1.310062 14 6 0 1.070359 1.207823 -0.253612 15 1 0 0.895280 1.275011 -1.310081 16 1 0 1.358448 2.129002 0.218355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615978 3.6644097 2.3302800 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 227.7231474973 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) = -231.615197207 A.U. after 12 cycles Convg = 0.6696D-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 0.000028792 -0.000014374 0.000064216 2 1 0.000001023 0.000005620 -0.000000739 3 6 0.010904364 0.000066257 -0.002601363 4 1 -0.000000605 -0.000013922 -0.000006836 5 1 0.000014292 -0.000002553 -0.000016048 6 6 0.011001004 0.000055679 -0.002616506 7 1 -0.000027971 -0.000011035 -0.000067593 8 1 0.000029280 -0.000085284 0.000045658 9 6 -0.000014520 -0.000015395 -0.000045818 10 1 -0.000002105 0.000002902 0.000003887 11 6 -0.010908901 0.000073350 0.002602071 12 1 -0.000005631 -0.000001639 0.000005783 13 1 -0.000002291 -0.000006410 0.000004511 14 6 -0.011016922 0.000038082 0.002623720 15 1 0.000023620 -0.000005071 0.000054017 16 1 -0.000023430 -0.000086208 -0.000048961 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016922 RMS 0.003252000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002312478 RMS 0.000458882 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 --- -0.02325 0.00453 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03355 0.03812 0.03855 0.03920 Eigenvalues --- 0.04143 0.04219 0.04426 0.04914 0.04927 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06712 0.09484 0.09884 Eigenvalues --- 0.10292 0.10374 0.12328 0.25378 0.25539 Eigenvalues --- 0.25727 0.26712 0.27797 0.28261 0.28828 Eigenvalues --- 0.28830 0.32189 0.32758 0.33118 0.33525 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31183 0.31166 -0.23766 0.23748 -0.23682 R12 R24 R16 R21 R13 1 0.23665 -0.16369 0.16355 -0.16092 0.16074 RFO step: Lambda0=3.603029333D-12 Lambda=-4.99543425D-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)= 0.00853480 RMS(Int)= 0.00010923 Iteration 2 RMS(Cart)= 0.00007568 RMS(Int)= 0.00007484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 -0.00129 -0.00129 2.03202 R2 2.61025 0.00061 0.00000 0.00289 0.00276 2.61301 R3 2.61030 0.00060 0.00000 0.00292 0.00280 2.61309 R4 5.26590 -0.00134 0.00000 -0.07029 -0.07024 5.19565 R5 5.37470 -0.00056 0.00000 -0.03442 -0.03442 5.34028 R6 5.26613 -0.00134 0.00000 -0.07028 -0.07023 5.19590 R7 5.37524 -0.00056 0.00000 -0.03438 -0.03438 5.34086 R8 2.03001 0.00060 0.00000 0.00070 0.00065 2.03067 R9 2.02751 0.00039 0.00000 0.00083 0.00084 2.02835 R10 5.26603 -0.00136 0.00000 -0.07076 -0.07072 5.19531 R11 4.15737 -0.00233 0.00000 -0.10197 -0.10197 4.05540 R12 4.90873 -0.00137 0.00000 -0.07377 -0.07373 4.83500 R13 4.74779 -0.00111 0.00000 -0.05868 -0.05867 4.68911 R14 4.90851 -0.00137 0.00000 -0.07385 -0.07382 4.83470 R15 5.37534 -0.00056 0.00000 -0.03534 -0.03534 5.34000 R16 4.74825 -0.00114 0.00000 -0.05981 -0.05983 4.68842 R17 2.02753 0.00038 0.00000 0.00082 0.00083 2.02836 R18 2.03005 0.00059 0.00000 0.00069 0.00064 2.03069 R19 5.26598 -0.00136 0.00000 -0.07071 -0.07066 5.19532 R20 4.15740 -0.00232 0.00000 -0.10190 -0.10190 4.05549 R21 4.74793 -0.00111 0.00000 -0.05857 -0.05857 4.68936 R22 4.90867 -0.00136 0.00000 -0.07369 -0.07366 4.83501 R23 5.37510 -0.00056 0.00000 -0.03522 -0.03522 5.33988 R24 4.74795 -0.00114 0.00000 -0.05966 -0.05967 4.68827 R25 4.90870 -0.00138 0.00000 -0.07379 -0.07377 4.83494 R26 2.03331 0.00001 0.00000 -0.00117 -0.00117 2.03214 R27 2.61025 0.00064 0.00000 0.00289 0.00277 2.61302 R28 2.61029 0.00063 0.00000 0.00293 0.00281 2.61310 R29 2.03004 0.00058 0.00000 0.00064 0.00059 2.03063 R30 2.02748 0.00039 0.00000 0.00087 0.00089 2.02837 R31 2.02749 0.00039 0.00000 0.00086 0.00088 2.02837 R32 2.03005 0.00058 0.00000 0.00064 0.00059 2.03064 A1 2.06129 0.00003 0.00000 -0.00001 -0.00003 2.06126 A2 2.06129 0.00003 0.00000 -0.00002 -0.00004 2.06125 A3 1.89809 0.00006 0.00000 0.00126 0.00126 1.89934 A4 1.51532 -0.00008 0.00000 -0.00230 -0.00228 1.51304 A5 1.89812 0.00006 0.00000 0.00125 0.00124 1.89937 A6 1.51539 -0.00008 0.00000 -0.00231 -0.00229 1.51309 A7 2.12877 -0.00015 0.00000 -0.00483 -0.00499 2.12378 A8 1.70148 0.00000 0.00000 -0.00324 -0.00321 1.69827 A9 1.89124 0.00001 0.00000 -0.00375 -0.00380 1.88744 A10 1.70145 0.00000 0.00000 -0.00323 -0.00320 1.69826 A11 1.89117 0.00001 0.00000 -0.00373 -0.00377 1.88740 A12 0.89670 0.00044 0.00000 0.01262 0.01271 0.90942 A13 1.00159 0.00042 0.00000 0.01188 0.01191 1.01350 A14 1.00158 0.00042 0.00000 0.01189 0.01191 1.01350 A15 0.92964 0.00033 0.00000 0.00919 0.00916 0.93880 A16 2.09502 -0.00020 0.00000 -0.00799 -0.00813 2.08689 A17 2.09032 -0.00002 0.00000 -0.00147 -0.00173 2.08859 A18 1.44012 0.00001 0.00000 0.00324 0.00321 1.44333 A19 2.15916 0.00038 0.00000 0.01429 0.01436 2.17352 A20 2.00716 -0.00015 0.00000 -0.00718 -0.00754 1.99961 A21 2.24090 0.00051 0.00000 0.01841 0.01849 2.25939 A22 1.51100 0.00015 0.00000 0.00910 0.00908 1.52008 A23 1.48396 0.00010 0.00000 0.00511 0.00511 1.48907 A24 1.40890 0.00024 0.00000 0.01125 0.01121 1.42010 A25 2.07546 0.00061 0.00000 0.02293 0.02293 2.09839 A26 0.81158 0.00041 0.00000 0.01087 0.01096 0.82254 A27 0.82055 0.00040 0.00000 0.01171 0.01177 0.83232 A28 0.72378 0.00035 0.00000 0.00925 0.00928 0.73305 A29 2.09037 -0.00002 0.00000 -0.00148 -0.00174 2.08863 A30 2.09502 -0.00020 0.00000 -0.00800 -0.00814 2.08688 A31 1.44013 0.00001 0.00000 0.00321 0.00318 1.44331 A32 2.15925 0.00038 0.00000 0.01425 0.01432 2.17357 A33 2.00711 -0.00015 0.00000 -0.00718 -0.00753 1.99958 A34 2.07524 0.00062 0.00000 0.02297 0.02297 2.09821 A35 1.40863 0.00024 0.00000 0.01130 0.01126 1.41989 A36 2.24100 0.00051 0.00000 0.01841 0.01849 2.25949 A37 1.48399 0.00010 0.00000 0.00512 0.00511 1.48910 A38 1.51113 0.00015 0.00000 0.00911 0.00909 1.52022 A39 0.82057 0.00039 0.00000 0.01170 0.01176 0.83234 A40 0.81159 0.00041 0.00000 0.01087 0.01096 0.82254 A41 0.72377 0.00035 0.00000 0.00924 0.00926 0.73304 A42 0.89668 0.00043 0.00000 0.01271 0.01279 0.90948 A43 1.00155 0.00043 0.00000 0.01235 0.01239 1.01394 A44 1.89817 0.00005 0.00000 0.00113 0.00113 1.89930 A45 1.70151 0.00000 0.00000 -0.00305 -0.00302 1.69849 A46 1.00151 0.00043 0.00000 0.01235 0.01239 1.01391 A47 0.92955 0.00036 0.00000 0.01007 0.01007 0.93962 A48 1.51544 -0.00008 0.00000 -0.00249 -0.00247 1.51296 A49 1.89116 0.00003 0.00000 -0.00313 -0.00317 1.88799 A50 1.89822 0.00005 0.00000 0.00112 0.00112 1.89933 A51 1.70143 0.00000 0.00000 -0.00305 -0.00302 1.69841 A52 1.51546 -0.00008 0.00000 -0.00250 -0.00248 1.51299 A53 1.89116 0.00003 0.00000 -0.00314 -0.00318 1.88798 A54 2.06126 0.00002 0.00000 0.00003 0.00001 2.06127 A55 2.06124 0.00002 0.00000 0.00003 0.00001 2.06125 A56 2.12886 -0.00013 0.00000 -0.00485 -0.00499 2.12387 A57 0.81159 0.00041 0.00000 0.01086 0.01095 0.82254 A58 0.82054 0.00041 0.00000 0.01194 0.01201 0.83255 A59 1.44017 -0.00001 0.00000 0.00307 0.00304 1.44320 A60 2.24104 0.00052 0.00000 0.01840 0.01848 2.25952 A61 0.72376 0.00035 0.00000 0.00916 0.00919 0.73295 A62 2.15924 0.00037 0.00000 0.01409 0.01415 2.17340 A63 1.51110 0.00015 0.00000 0.00915 0.00914 1.52024 A64 1.40864 0.00027 0.00000 0.01214 0.01211 1.42075 A65 1.48411 0.00009 0.00000 0.00479 0.00478 1.48888 A66 2.07516 0.00063 0.00000 0.02368 0.02370 2.09886 A67 2.09506 -0.00019 0.00000 -0.00807 -0.00821 2.08685 A68 2.09031 -0.00008 0.00000 -0.00232 -0.00261 2.08769 A69 2.00716 -0.00010 0.00000 -0.00644 -0.00680 2.00036 A70 0.82056 0.00040 0.00000 0.01193 0.01200 0.83256 A71 0.81157 0.00040 0.00000 0.01086 0.01094 0.82251 A72 1.44008 0.00000 0.00000 0.00305 0.00302 1.44310 A73 2.24096 0.00052 0.00000 0.01842 0.01850 2.25946 A74 0.72377 0.00035 0.00000 0.00915 0.00917 0.73294 A75 2.07525 0.00063 0.00000 0.02369 0.02371 2.09896 A76 1.48396 0.00009 0.00000 0.00481 0.00479 1.48875 A77 2.15918 0.00037 0.00000 0.01407 0.01413 2.17331 A78 1.40864 0.00027 0.00000 0.01217 0.01215 1.42079 A79 1.51112 0.00016 0.00000 0.00916 0.00915 1.52027 A80 2.09038 -0.00008 0.00000 -0.00233 -0.00262 2.08776 A81 2.09502 -0.00019 0.00000 -0.00808 -0.00821 2.08681 A82 2.00714 -0.00010 0.00000 -0.00644 -0.00680 2.00035 D1 -0.25131 -0.00048 0.00000 -0.02215 -0.02211 -0.27341 D2 -2.92627 0.00045 0.00000 0.01998 0.01996 -2.90632 D3 2.02390 0.00008 0.00000 -0.00054 -0.00054 2.02336 D4 1.62709 -0.00013 0.00000 -0.00427 -0.00430 1.62279 D5 -3.11928 -0.00011 0.00000 -0.00174 -0.00171 -3.12098 D6 0.48894 0.00082 0.00000 0.04040 0.04036 0.52930 D7 -0.84407 0.00045 0.00000 0.01987 0.01986 -0.82421 D8 -1.24088 0.00024 0.00000 0.01614 0.01610 -1.22478 D9 -2.27526 -0.00056 0.00000 -0.02152 -0.02148 -2.29674 D10 1.33296 0.00037 0.00000 0.02061 0.02058 1.35354 D11 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D12 -0.39686 -0.00021 0.00000 -0.00364 -0.00368 -0.40054 D13 -1.93341 -0.00040 0.00000 -0.01722 -0.01717 -1.95058 D14 1.67481 0.00053 0.00000 0.02492 0.02490 1.69970 D15 0.34179 0.00015 0.00000 0.00439 0.00440 0.34619 D16 -0.05501 -0.00005 0.00000 0.00066 0.00063 -0.05438 D17 2.92641 -0.00045 0.00000 -0.02002 -0.02000 2.90641 D18 0.25145 0.00048 0.00000 0.02212 0.02208 0.27352 D19 -2.02389 -0.00008 0.00000 0.00053 0.00053 -2.02336 D20 -1.62722 0.00013 0.00000 0.00428 0.00431 -1.62291 D21 -0.48880 -0.00083 0.00000 -0.04044 -0.04040 -0.52920 D22 3.11942 0.00011 0.00000 0.00170 0.00168 3.12109 D23 0.84408 -0.00045 0.00000 -0.01988 -0.01987 0.82421 D24 1.24075 -0.00024 0.00000 -0.01614 -0.01609 1.22466 D25 -1.33288 -0.00037 0.00000 -0.02063 -0.02060 -1.35348 D26 2.27534 0.00056 0.00000 0.02151 0.02147 2.29681 D27 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D28 0.39668 0.00021 0.00000 0.00367 0.00370 0.40038 D29 -1.67478 -0.00053 0.00000 -0.02493 -0.02491 -1.69970 D30 1.93344 0.00040 0.00000 0.01721 0.01716 1.95060 D31 -0.34190 -0.00015 0.00000 -0.00438 -0.00439 -0.34629 D32 0.05477 0.00005 0.00000 -0.00064 -0.00061 0.05416 D33 -1.45189 0.00013 0.00000 0.00434 0.00436 -1.44753 D34 -2.46685 0.00005 0.00000 0.00282 0.00284 -2.46401 D35 2.14880 0.00005 0.00000 -0.00098 -0.00099 2.14781 D36 -1.99303 -0.00002 0.00000 -0.00254 -0.00258 -1.99560 D37 2.68249 0.00008 0.00000 0.00547 0.00550 2.68799 D38 1.66753 -0.00001 0.00000 0.00395 0.00397 1.67151 D39 0.00000 -0.00001 0.00000 0.00015 0.00015 0.00014 D40 2.14135 -0.00008 0.00000 -0.00142 -0.00144 2.13992 D41 3.09641 0.00001 0.00000 0.00100 0.00098 3.09739 D42 2.08145 -0.00008 0.00000 -0.00052 -0.00054 2.08091 D43 0.41391 -0.00008 0.00000 -0.00432 -0.00437 0.40954 D44 2.55527 -0.00014 0.00000 -0.00589 -0.00595 2.54932 D45 -2.73194 0.00005 0.00000 0.00185 0.00183 -2.73011 D46 2.53628 -0.00004 0.00000 0.00033 0.00031 2.53659 D47 0.86874 -0.00004 0.00000 -0.00347 -0.00352 0.86523 D48 3.01010 -0.00011 0.00000 -0.00503 -0.00510 3.00500 D49 2.46685 -0.00005 0.00000 -0.00284 -0.00286 2.46400 D50 1.45188 -0.00013 0.00000 -0.00434 -0.00436 1.44753 D51 -2.14872 -0.00005 0.00000 0.00095 0.00096 -2.14775 D52 1.99326 0.00002 0.00000 0.00253 0.00257 1.99583 D53 -1.66750 0.00001 0.00000 -0.00397 -0.00399 -1.67150 D54 -2.68247 -0.00008 0.00000 -0.00547 -0.00550 -2.68797 D55 0.00011 0.00001 0.00000 -0.00018 -0.00017 -0.00006 D56 -2.14109 0.00007 0.00000 0.00140 0.00143 -2.13967 D57 -2.08153 0.00008 0.00000 0.00053 0.00055 -2.08097 D58 -3.09649 -0.00001 0.00000 -0.00097 -0.00095 -3.09744 D59 -0.41391 0.00007 0.00000 0.00433 0.00437 -0.40954 D60 -2.55512 0.00014 0.00000 0.00591 0.00598 -2.54914 D61 -2.53640 0.00004 0.00000 -0.00032 -0.00030 -2.53670 D62 2.73182 -0.00005 0.00000 -0.00183 -0.00180 2.73002 D63 -0.86878 0.00004 0.00000 0.00347 0.00352 -0.86526 D64 -3.00999 0.00010 0.00000 0.00505 0.00512 -3.00487 D65 0.41398 -0.00007 0.00000 -0.00451 -0.00455 0.40943 D66 0.86886 -0.00004 0.00000 -0.00382 -0.00387 0.86498 D67 2.14892 0.00005 0.00000 -0.00121 -0.00123 2.14770 D68 0.00011 0.00001 0.00000 -0.00018 -0.00017 -0.00006 D69 2.55520 -0.00015 0.00000 -0.00582 -0.00589 2.54931 D70 3.01008 -0.00012 0.00000 -0.00514 -0.00521 3.00487 D71 -1.99304 -0.00002 0.00000 -0.00253 -0.00256 -1.99561 D72 2.14133 -0.00007 0.00000 -0.00149 -0.00151 2.13982 D73 3.09640 0.00001 0.00000 0.00091 0.00089 3.09729 D74 -2.73191 0.00004 0.00000 0.00159 0.00157 -2.73034 D75 -1.45184 0.00013 0.00000 0.00420 0.00421 -1.44763 D76 2.68253 0.00008 0.00000 0.00524 0.00527 2.68780 D77 2.08142 -0.00009 0.00000 -0.00086 -0.00088 2.08053 D78 2.53629 -0.00006 0.00000 -0.00018 -0.00020 2.53609 D79 -2.46683 0.00003 0.00000 0.00243 0.00244 -2.46438 D80 1.66755 -0.00001 0.00000 0.00347 0.00350 1.67104 D81 -2.01859 -0.00007 0.00000 0.00026 0.00019 -2.01839 D82 -0.94674 0.00033 0.00000 0.01102 0.01120 -0.93554 D83 -0.41397 0.00007 0.00000 0.00451 0.00456 -0.40942 D84 -0.86884 0.00004 0.00000 0.00382 0.00387 -0.86498 D85 -2.14882 -0.00005 0.00000 0.00119 0.00120 -2.14762 D86 0.00000 -0.00001 0.00000 0.00015 0.00015 0.00014 D87 -2.55524 0.00014 0.00000 0.00586 0.00593 -2.54931 D88 -3.01010 0.00011 0.00000 0.00517 0.00524 -3.00487 D89 1.99310 0.00002 0.00000 0.00254 0.00257 1.99567 D90 -2.14127 0.00007 0.00000 0.00150 0.00152 -2.13975 D91 -2.08163 0.00009 0.00000 0.00088 0.00091 -2.08072 D92 -2.53650 0.00006 0.00000 0.00019 0.00022 -2.53628 D93 2.46671 -0.00003 0.00000 -0.00244 -0.00245 2.46426 D94 -1.66766 0.00001 0.00000 -0.00348 -0.00350 -1.67116 D95 -3.09659 -0.00001 0.00000 -0.00087 -0.00085 -3.09744 D96 2.73173 -0.00004 0.00000 -0.00156 -0.00154 2.73019 D97 1.45175 -0.00013 0.00000 -0.00419 -0.00421 1.44755 D98 -2.68262 -0.00008 0.00000 -0.00523 -0.00526 -2.68788 D99 2.01842 0.00007 0.00000 -0.00025 -0.00019 2.01823 D100 0.94694 -0.00033 0.00000 -0.01105 -0.01123 0.93571 D101 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 D102 -0.39677 -0.00019 0.00000 -0.00382 -0.00385 -0.40062 D103 -2.27541 -0.00055 0.00000 -0.02154 -0.02150 -2.29691 D104 1.33274 0.00038 0.00000 0.02086 0.02083 1.35356 D105 0.34189 0.00015 0.00000 0.00407 0.00408 0.34597 D106 -0.05489 -0.00005 0.00000 0.00032 0.00030 -0.05459 D107 -1.93353 -0.00041 0.00000 -0.01739 -0.01735 -1.95088 D108 1.67462 0.00052 0.00000 0.02501 0.02498 1.69960 D109 2.02403 0.00008 0.00000 -0.00072 -0.00071 2.02332 D110 1.62726 -0.00012 0.00000 -0.00447 -0.00449 1.62276 D111 -0.25139 -0.00048 0.00000 -0.02218 -0.02214 -0.27352 D112 -2.92642 0.00045 0.00000 0.02022 0.02019 -2.90623 D113 -0.84401 0.00045 0.00000 0.01939 0.01938 -0.82462 D114 -1.24078 0.00025 0.00000 0.01564 0.01561 -1.22517 D115 -3.11942 -0.00011 0.00000 -0.00207 -0.00204 -3.12146 D116 0.48873 0.00082 0.00000 0.04033 0.04028 0.52901 D117 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D118 0.39662 0.00019 0.00000 0.00385 0.00388 0.40049 D119 -1.33291 -0.00038 0.00000 -0.02086 -0.02082 -1.35374 D120 2.27520 0.00055 0.00000 0.02155 0.02152 2.29672 D121 -0.34197 -0.00015 0.00000 -0.00406 -0.00407 -0.34603 D122 0.05471 0.00004 0.00000 -0.00030 -0.00028 0.05443 D123 -1.67482 -0.00052 0.00000 -0.02501 -0.02498 -1.69980 D124 1.93329 0.00041 0.00000 0.01741 0.01736 1.95065 D125 -2.02407 -0.00008 0.00000 0.00072 0.00071 -2.02336 D126 -1.62739 0.00012 0.00000 0.00448 0.00450 -1.62289 D127 2.92626 -0.00045 0.00000 -0.02023 -0.02020 2.90606 D128 0.25119 0.00048 0.00000 0.02218 0.02214 0.27333 D129 0.84397 -0.00045 0.00000 -0.01939 -0.01939 0.82458 D130 1.24064 -0.00025 0.00000 -0.01563 -0.01560 1.22505 D131 -0.48889 -0.00082 0.00000 -0.04034 -0.04030 -0.52918 D132 3.11923 0.00011 0.00000 0.00208 0.00204 3.12127 Item Value Threshold Converged? Maximum Force 0.002326 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.050869 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.043024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426078 0.000247 -0.304485 2 1 0 -1.790101 0.000300 -1.316293 3 6 0 -1.043767 -1.207339 0.250101 4 1 0 -1.344741 -2.125652 -0.219838 5 1 0 -0.885246 -1.279066 1.309260 6 6 0 -1.043275 1.207744 0.250061 7 1 0 -0.884625 1.279481 1.309209 8 1 0 -1.343981 2.126160 -0.219877 9 6 0 1.425729 -0.000306 0.304599 10 1 0 1.789687 -0.000402 1.316499 11 6 0 1.043150 -1.207758 -0.250096 12 1 0 1.343943 -2.126145 0.219772 13 1 0 0.884999 -1.278468 -1.309390 14 6 0 1.043712 1.207392 -0.250061 15 1 0 0.885730 1.278330 -1.309369 16 1 0 1.344814 2.125597 0.219980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075299 0.000000 3 C 1.382748 2.114000 0.000000 4 H 2.129137 2.433153 1.074582 0.000000 5 H 2.129158 3.057625 1.073355 1.807203 0.000000 6 C 1.382790 2.114033 2.415083 3.379824 2.707600 7 H 2.129230 3.057688 2.707639 3.760933 2.558547 8 H 2.129180 2.433194 3.379826 4.251812 3.760886 9 C 2.916126 3.601230 2.749238 3.530954 2.825806 10 H 3.601213 4.443701 3.259197 4.086766 2.964844 11 C 2.749422 3.259370 2.146024 2.558411 2.481005 12 H 3.531204 4.086991 2.558570 2.724385 2.621795 13 H 2.825955 2.965039 2.481373 2.622324 3.160869 14 C 2.749550 3.259512 3.230891 4.100585 3.512098 15 H 2.826260 2.965380 3.511902 4.212976 4.066183 16 H 3.531291 4.087140 4.100571 5.049778 4.213244 6 7 8 9 10 6 C 0.000000 7 H 1.073364 0.000000 8 H 1.074595 1.807202 0.000000 9 C 2.749244 2.825744 3.531038 0.000000 10 H 3.259230 2.964810 4.086880 1.075363 0.000000 11 C 3.230786 3.511995 4.100527 1.382750 2.114060 12 H 4.100554 4.213273 5.049785 2.129103 2.433163 13 H 3.511606 4.065923 4.212705 2.128626 3.057320 14 C 2.146075 2.480927 2.558539 1.382794 2.114085 15 H 2.481504 3.160871 2.622483 2.128709 3.057364 16 H 2.558579 2.621588 2.724535 2.129124 2.433132 11 12 13 14 15 11 C 0.000000 12 H 1.074564 0.000000 13 H 1.073366 1.807629 0.000000 14 C 2.415150 3.379845 2.706818 0.000000 15 H 2.706931 3.760144 2.556798 1.073370 0.000000 16 H 3.379827 4.251742 3.760061 1.074570 1.807630 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 1.427173 0.000267 0.299045 2 1 0 1.795063 0.000325 1.309454 3 6 0 1.042761 -1.207325 -0.254076 4 1 0 1.345543 -2.125633 0.214709 5 1 0 0.880193 -1.279054 -1.312621 6 6 0 1.042236 1.207758 -0.254034 7 1 0 0.879536 1.279493 -1.312567 8 1 0 1.344723 2.126179 0.214751 9 6 0 -1.426942 -0.000326 -0.299131 10 1 0 -1.794767 -0.000427 -1.309631 11 6 0 -1.042228 -1.207773 0.254098 12 1 0 -1.344802 -2.126164 -0.214617 13 1 0 -0.880027 -1.278480 1.312779 14 6 0 -1.042823 1.207377 0.254065 15 1 0 -0.880793 1.278318 1.312760 16 1 0 -1.345733 2.125577 -0.214822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683981 3.7774154 2.3751755 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 228.9821480403 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) = -231.617174624 A.U. after 12 cycles Convg = 0.5388D-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 -0.000695918 0.000031864 0.000546848 2 1 -0.000150909 0.000001642 -0.000450579 3 6 0.007844004 -0.000480764 -0.002204172 4 1 0.000391139 -0.000302911 -0.000154293 5 1 0.000408056 0.000288071 -0.000103093 6 6 0.007840859 0.000463602 -0.002217020 7 1 0.000397567 -0.000295085 -0.000108334 8 1 0.000398014 0.000294039 -0.000153691 9 6 0.000777441 0.000030400 -0.000401688 10 1 0.000123145 -0.000000044 0.000421451 11 6 -0.007821461 -0.000323627 0.002167216 12 1 -0.000408605 -0.000324179 0.000117637 13 1 -0.000433750 0.000178943 0.000116446 14 6 -0.007826272 0.000303613 0.002189742 15 1 -0.000438131 -0.000186214 0.000120611 16 1 -0.000405179 0.000320649 0.000112921 ------------------------------------------------------------------- Cartesian Forces: Max 0.007844004 RMS 0.002369097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001750427 RMS 0.000360701 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 --- -0.02320 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03819 0.03953 Eigenvalues --- 0.04164 0.04200 0.04438 0.04931 0.04939 Eigenvalues --- 0.04966 0.05135 0.05665 0.05906 0.06190 Eigenvalues --- 0.06620 0.06643 0.06732 0.09516 0.09958 Eigenvalues --- 0.10323 0.10424 0.12445 0.25154 0.25342 Eigenvalues --- 0.25469 0.26570 0.27522 0.28014 0.28535 Eigenvalues --- 0.28640 0.32050 0.32614 0.32932 0.33391 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31228 0.31219 -0.23737 0.23724 -0.23651 R12 R24 R16 R21 R13 1 0.23638 -0.16373 0.16363 -0.16094 0.16081 RFO step: Lambda0=1.066592023D-10 Lambda=-3.02318637D-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)= 0.00857339 RMS(Int)= 0.00010103 Iteration 2 RMS(Cart)= 0.00007246 RMS(Int)= 0.00006720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00048 0.00000 0.00071 0.00071 2.03274 R2 2.61301 0.00078 0.00000 0.00468 0.00457 2.61758 R3 2.61309 0.00075 0.00000 0.00466 0.00454 2.61764 R4 5.19565 -0.00072 0.00000 -0.06478 -0.06475 5.13090 R5 5.34028 -0.00042 0.00000 -0.03765 -0.03760 5.30268 R6 5.19590 -0.00073 0.00000 -0.06482 -0.06479 5.13110 R7 5.34086 -0.00043 0.00000 -0.03769 -0.03765 5.30321 R8 2.03067 0.00063 0.00000 0.00134 0.00127 2.03193 R9 2.02835 0.00031 0.00000 0.00135 0.00130 2.02965 R10 5.19531 -0.00072 0.00000 -0.06514 -0.06511 5.13020 R11 4.05540 -0.00175 0.00000 -0.10054 -0.10058 3.95482 R12 4.83500 -0.00110 0.00000 -0.07480 -0.07477 4.76022 R13 4.68911 -0.00100 0.00000 -0.06444 -0.06441 4.62470 R14 4.83470 -0.00110 0.00000 -0.07462 -0.07460 4.76010 R15 5.34000 -0.00044 0.00000 -0.03888 -0.03883 5.30117 R16 4.68842 -0.00101 0.00000 -0.06531 -0.06529 4.62313 R17 2.02836 0.00030 0.00000 0.00134 0.00129 2.02966 R18 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R19 5.19532 -0.00072 0.00000 -0.06511 -0.06508 5.13024 R20 4.05549 -0.00175 0.00000 -0.10053 -0.10056 3.95493 R21 4.68936 -0.00100 0.00000 -0.06441 -0.06438 4.62498 R22 4.83501 -0.00110 0.00000 -0.07476 -0.07473 4.76028 R23 5.33988 -0.00044 0.00000 -0.03878 -0.03873 5.30115 R24 4.68827 -0.00100 0.00000 -0.06520 -0.06518 4.62309 R25 4.83494 -0.00110 0.00000 -0.07461 -0.07459 4.76035 R26 2.03214 0.00044 0.00000 0.00067 0.00067 2.03282 R27 2.61302 0.00078 0.00000 0.00468 0.00458 2.61759 R28 2.61310 0.00076 0.00000 0.00466 0.00456 2.61766 R29 2.03063 0.00063 0.00000 0.00133 0.00126 2.03189 R30 2.02837 0.00032 0.00000 0.00134 0.00130 2.02967 R31 2.02837 0.00032 0.00000 0.00134 0.00130 2.02968 R32 2.03064 0.00062 0.00000 0.00133 0.00125 2.03189 A1 2.06126 0.00000 0.00000 -0.00063 -0.00065 2.06061 A2 2.06125 0.00000 0.00000 -0.00065 -0.00067 2.06059 A3 1.89934 0.00006 0.00000 0.00175 0.00174 1.90109 A4 1.51304 -0.00004 0.00000 -0.00188 -0.00186 1.51117 A5 1.89937 0.00006 0.00000 0.00174 0.00173 1.90110 A6 1.51309 -0.00004 0.00000 -0.00189 -0.00187 1.51122 A7 2.12378 -0.00009 0.00000 -0.00459 -0.00479 2.11899 A8 1.69827 0.00000 0.00000 -0.00407 -0.00405 1.69422 A9 1.88744 -0.00003 0.00000 -0.00515 -0.00520 1.88224 A10 1.69826 0.00000 0.00000 -0.00406 -0.00403 1.69422 A11 1.88740 -0.00002 0.00000 -0.00512 -0.00517 1.88223 A12 0.90942 0.00040 0.00000 0.01264 0.01271 0.92213 A13 1.01350 0.00036 0.00000 0.01170 0.01172 1.02523 A14 1.01350 0.00036 0.00000 0.01171 0.01174 1.02523 A15 0.93880 0.00027 0.00000 0.00867 0.00866 0.94746 A16 2.08689 -0.00006 0.00000 -0.00556 -0.00572 2.08116 A17 2.08859 -0.00019 0.00000 -0.00493 -0.00512 2.08347 A18 1.44333 0.00000 0.00000 0.00406 0.00404 1.44737 A19 2.17352 0.00039 0.00000 0.01629 0.01639 2.18991 A20 1.99961 0.00002 0.00000 -0.00581 -0.00609 1.99352 A21 2.25939 0.00032 0.00000 0.01677 0.01684 2.27623 A22 1.52008 -0.00006 0.00000 0.00594 0.00590 1.52598 A23 1.48907 0.00002 0.00000 0.00473 0.00471 1.49378 A24 1.42010 0.00014 0.00000 0.00896 0.00892 1.42902 A25 2.09839 0.00042 0.00000 0.02013 0.02018 2.11857 A26 0.82254 0.00041 0.00000 0.01178 0.01188 0.83442 A27 0.83232 0.00032 0.00000 0.01154 0.01161 0.84393 A28 0.73305 0.00035 0.00000 0.01039 0.01045 0.74351 A29 2.08863 -0.00020 0.00000 -0.00496 -0.00514 2.08349 A30 2.08688 -0.00006 0.00000 -0.00557 -0.00573 2.08115 A31 1.44331 0.00001 0.00000 0.00405 0.00403 1.44734 A32 2.17357 0.00039 0.00000 0.01627 0.01636 2.18993 A33 1.99958 0.00002 0.00000 -0.00580 -0.00608 1.99350 A34 2.09821 0.00042 0.00000 0.02018 0.02023 2.11844 A35 1.41989 0.00014 0.00000 0.00903 0.00898 1.42887 A36 2.25949 0.00032 0.00000 0.01677 0.01684 2.27633 A37 1.48910 0.00002 0.00000 0.00475 0.00472 1.49382 A38 1.52022 -0.00005 0.00000 0.00594 0.00590 1.52612 A39 0.83234 0.00031 0.00000 0.01152 0.01159 0.84393 A40 0.82254 0.00040 0.00000 0.01177 0.01187 0.83441 A41 0.73304 0.00035 0.00000 0.01038 0.01045 0.74348 A42 0.90948 0.00040 0.00000 0.01275 0.01283 0.92230 A43 1.01394 0.00035 0.00000 0.01199 0.01202 1.02596 A44 1.89930 0.00006 0.00000 0.00159 0.00159 1.90089 A45 1.69849 0.00000 0.00000 -0.00394 -0.00392 1.69457 A46 1.01391 0.00035 0.00000 0.01200 0.01204 1.02595 A47 0.93962 0.00026 0.00000 0.00913 0.00913 0.94875 A48 1.51296 -0.00004 0.00000 -0.00211 -0.00210 1.51086 A49 1.88799 -0.00003 0.00000 -0.00475 -0.00478 1.88321 A50 1.89933 0.00006 0.00000 0.00158 0.00158 1.90091 A51 1.69841 -0.00001 0.00000 -0.00393 -0.00391 1.69451 A52 1.51299 -0.00004 0.00000 -0.00212 -0.00211 1.51088 A53 1.88798 -0.00004 0.00000 -0.00476 -0.00479 1.88319 A54 2.06127 0.00000 0.00000 -0.00050 -0.00052 2.06075 A55 2.06125 0.00000 0.00000 -0.00051 -0.00054 2.06071 A56 2.12387 -0.00010 0.00000 -0.00479 -0.00497 2.11890 A57 0.82254 0.00040 0.00000 0.01174 0.01184 0.83437 A58 0.83255 0.00031 0.00000 0.01158 0.01166 0.84422 A59 1.44320 0.00000 0.00000 0.00394 0.00391 1.44711 A60 2.25952 0.00031 0.00000 0.01660 0.01667 2.27619 A61 0.73295 0.00035 0.00000 0.01043 0.01050 0.74345 A62 2.17340 0.00039 0.00000 0.01609 0.01618 2.18958 A63 1.52024 -0.00006 0.00000 0.00585 0.00581 1.52605 A64 1.42075 0.00013 0.00000 0.00949 0.00946 1.43021 A65 1.48888 0.00003 0.00000 0.00452 0.00449 1.49337 A66 2.09886 0.00042 0.00000 0.02074 0.02081 2.11967 A67 2.08685 -0.00005 0.00000 -0.00559 -0.00574 2.08111 A68 2.08769 -0.00018 0.00000 -0.00502 -0.00524 2.08246 A69 2.00036 0.00000 0.00000 -0.00580 -0.00607 1.99429 A70 0.83256 0.00031 0.00000 0.01157 0.01165 0.84421 A71 0.82251 0.00040 0.00000 0.01174 0.01183 0.83434 A72 1.44310 0.00001 0.00000 0.00395 0.00393 1.44703 A73 2.25946 0.00031 0.00000 0.01662 0.01669 2.27615 A74 0.73294 0.00035 0.00000 0.01042 0.01049 0.74342 A75 2.09896 0.00041 0.00000 0.02074 0.02081 2.11977 A76 1.48875 0.00003 0.00000 0.00456 0.00452 1.49327 A77 2.17331 0.00039 0.00000 0.01610 0.01619 2.18950 A78 1.42079 0.00013 0.00000 0.00951 0.00948 1.43027 A79 1.52027 -0.00005 0.00000 0.00587 0.00583 1.52610 A80 2.08776 -0.00018 0.00000 -0.00505 -0.00527 2.08249 A81 2.08681 -0.00005 0.00000 -0.00559 -0.00574 2.08107 A82 2.00035 0.00000 0.00000 -0.00579 -0.00606 1.99429 D1 -0.27341 -0.00029 0.00000 -0.02155 -0.02152 -0.29494 D2 -2.90632 0.00021 0.00000 0.01576 0.01571 -2.89061 D3 2.02336 0.00007 0.00000 -0.00070 -0.00069 2.02267 D4 1.62279 -0.00010 0.00000 -0.00438 -0.00438 1.61840 D5 -3.12098 0.00008 0.00000 0.00133 0.00133 -3.11965 D6 0.52930 0.00058 0.00000 0.03863 0.03856 0.56786 D7 -0.82421 0.00044 0.00000 0.02218 0.02216 -0.80205 D8 -1.22478 0.00027 0.00000 0.01850 0.01846 -1.20632 D9 -2.29674 -0.00036 0.00000 -0.02071 -0.02070 -2.31744 D10 1.35354 0.00014 0.00000 0.01659 0.01653 1.37007 D11 0.00003 0.00000 0.00000 0.00013 0.00013 0.00017 D12 -0.40054 -0.00017 0.00000 -0.00354 -0.00356 -0.40410 D13 -1.95058 -0.00023 0.00000 -0.01610 -0.01607 -1.96665 D14 1.69970 0.00027 0.00000 0.02121 0.02116 1.72086 D15 0.34619 0.00013 0.00000 0.00475 0.00476 0.35095 D16 -0.05438 -0.00004 0.00000 0.00107 0.00107 -0.05331 D17 2.90641 -0.00021 0.00000 -0.01581 -0.01577 2.89065 D18 0.27352 0.00029 0.00000 0.02152 0.02150 0.29502 D19 -2.02336 -0.00007 0.00000 0.00069 0.00068 -2.02268 D20 -1.62291 0.00010 0.00000 0.00437 0.00438 -1.61853 D21 -0.52920 -0.00058 0.00000 -0.03869 -0.03861 -0.56781 D22 3.12109 -0.00008 0.00000 -0.00135 -0.00135 3.11974 D23 0.82421 -0.00044 0.00000 -0.02218 -0.02216 0.80204 D24 1.22466 -0.00027 0.00000 -0.01850 -0.01846 1.20619 D25 -1.35348 -0.00014 0.00000 -0.01663 -0.01658 -1.37006 D26 2.29681 0.00036 0.00000 0.02070 0.02069 2.31750 D27 -0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00020 D28 0.40038 0.00017 0.00000 0.00355 0.00357 0.40395 D29 -1.69970 -0.00027 0.00000 -0.02124 -0.02119 -1.72089 D30 1.95060 0.00023 0.00000 0.01610 0.01607 1.96667 D31 -0.34629 -0.00013 0.00000 -0.00473 -0.00475 -0.35103 D32 0.05416 0.00004 0.00000 -0.00105 -0.00105 0.05312 D33 -1.44753 0.00014 0.00000 0.00464 0.00468 -1.44285 D34 -2.46401 -0.00001 0.00000 0.00144 0.00145 -2.46256 D35 2.14781 0.00002 0.00000 -0.00181 -0.00183 2.14599 D36 -1.99560 0.00007 0.00000 0.00038 0.00038 -1.99522 D37 2.68799 0.00012 0.00000 0.00670 0.00676 2.69474 D38 1.67151 -0.00003 0.00000 0.00350 0.00352 1.67503 D39 0.00014 0.00000 0.00000 0.00025 0.00025 0.00039 D40 2.13992 0.00005 0.00000 0.00244 0.00245 2.14237 D41 3.09739 0.00002 0.00000 0.00098 0.00098 3.09837 D42 2.08091 -0.00013 0.00000 -0.00222 -0.00225 2.07865 D43 0.40954 -0.00010 0.00000 -0.00547 -0.00553 0.40402 D44 2.54932 -0.00005 0.00000 -0.00328 -0.00332 2.54600 D45 -2.73011 0.00004 0.00000 0.00208 0.00209 -2.72802 D46 2.53659 -0.00011 0.00000 -0.00112 -0.00114 2.53545 D47 0.86523 -0.00008 0.00000 -0.00437 -0.00442 0.86081 D48 3.00500 -0.00003 0.00000 -0.00218 -0.00221 3.00279 D49 2.46400 0.00001 0.00000 -0.00146 -0.00147 2.46253 D50 1.44753 -0.00014 0.00000 -0.00466 -0.00470 1.44283 D51 -2.14775 -0.00002 0.00000 0.00179 0.00180 -2.14595 D52 1.99583 -0.00007 0.00000 -0.00042 -0.00042 1.99541 D53 -1.67150 0.00003 0.00000 -0.00351 -0.00353 -1.67503 D54 -2.68797 -0.00012 0.00000 -0.00671 -0.00676 -2.69473 D55 -0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00032 D56 -2.13967 -0.00005 0.00000 -0.00247 -0.00248 -2.14215 D57 -2.08097 0.00013 0.00000 0.00223 0.00225 -2.07872 D58 -3.09744 -0.00002 0.00000 -0.00098 -0.00098 -3.09842 D59 -0.40954 0.00010 0.00000 0.00547 0.00552 -0.40401 D60 -2.54914 0.00005 0.00000 0.00326 0.00330 -2.54584 D61 -2.53670 0.00011 0.00000 0.00113 0.00115 -2.53555 D62 2.73002 -0.00004 0.00000 -0.00207 -0.00208 2.72794 D63 -0.86526 0.00008 0.00000 0.00438 0.00442 -0.86084 D64 -3.00487 0.00003 0.00000 0.00217 0.00220 -3.00267 D65 0.40943 -0.00010 0.00000 -0.00577 -0.00582 0.40361 D66 0.86498 -0.00008 0.00000 -0.00471 -0.00475 0.86023 D67 2.14770 0.00002 0.00000 -0.00217 -0.00219 2.14551 D68 -0.00006 0.00000 0.00000 -0.00026 -0.00026 -0.00032 D69 2.54931 -0.00006 0.00000 -0.00335 -0.00340 2.54592 D70 3.00487 -0.00004 0.00000 -0.00229 -0.00233 3.00254 D71 -1.99561 0.00006 0.00000 0.00024 0.00024 -1.99537 D72 2.13982 0.00004 0.00000 0.00215 0.00217 2.14199 D73 3.09729 0.00001 0.00000 0.00080 0.00080 3.09809 D74 -2.73034 0.00003 0.00000 0.00186 0.00187 -2.72847 D75 -1.44763 0.00013 0.00000 0.00440 0.00444 -1.44319 D76 2.68780 0.00011 0.00000 0.00631 0.00636 2.69416 D77 2.08053 -0.00012 0.00000 -0.00234 -0.00237 2.07816 D78 2.53609 -0.00010 0.00000 -0.00128 -0.00130 2.53479 D79 -2.46438 -0.00001 0.00000 0.00126 0.00127 -2.46312 D80 1.67104 -0.00003 0.00000 0.00317 0.00319 1.67423 D81 -2.01839 -0.00014 0.00000 -0.00176 -0.00180 -2.02020 D82 -0.93554 0.00036 0.00000 0.01218 0.01233 -0.92321 D83 -0.40942 0.00010 0.00000 0.00577 0.00582 -0.40360 D84 -0.86498 0.00008 0.00000 0.00470 0.00475 -0.86023 D85 -2.14762 -0.00002 0.00000 0.00214 0.00216 -2.14546 D86 0.00014 0.00000 0.00000 0.00025 0.00025 0.00039 D87 -2.54931 0.00006 0.00000 0.00336 0.00341 -2.54590 D88 -3.00487 0.00004 0.00000 0.00230 0.00234 -3.00253 D89 1.99567 -0.00006 0.00000 -0.00026 -0.00025 1.99542 D90 -2.13975 -0.00004 0.00000 -0.00215 -0.00216 -2.14192 D91 -2.08072 0.00012 0.00000 0.00237 0.00240 -2.07833 D92 -2.53628 0.00011 0.00000 0.00130 0.00133 -2.53495 D93 2.46426 0.00001 0.00000 -0.00125 -0.00126 2.46300 D94 -1.67116 0.00003 0.00000 -0.00315 -0.00317 -1.67434 D95 -3.09744 -0.00002 0.00000 -0.00078 -0.00078 -3.09822 D96 2.73019 -0.00004 0.00000 -0.00184 -0.00185 2.72834 D97 1.44755 -0.00013 0.00000 -0.00440 -0.00444 1.44310 D98 -2.68788 -0.00012 0.00000 -0.00630 -0.00635 -2.69423 D99 2.01823 0.00014 0.00000 0.00179 0.00183 2.02006 D100 0.93571 -0.00036 0.00000 -0.01222 -0.01237 0.92334 D101 -0.00007 0.00000 0.00000 -0.00013 -0.00013 -0.00020 D102 -0.40062 -0.00017 0.00000 -0.00383 -0.00384 -0.40447 D103 -2.29691 -0.00036 0.00000 -0.02068 -0.02066 -2.31757 D104 1.35356 0.00014 0.00000 0.01681 0.01675 1.37031 D105 0.34597 0.00013 0.00000 0.00445 0.00445 0.35042 D106 -0.05459 -0.00004 0.00000 0.00074 0.00074 -0.05385 D107 -1.95088 -0.00023 0.00000 -0.01611 -0.01608 -1.96696 D108 1.69960 0.00028 0.00000 0.02138 0.02133 1.72093 D109 2.02332 0.00006 0.00000 -0.00101 -0.00100 2.02232 D110 1.62276 -0.00010 0.00000 -0.00471 -0.00471 1.61805 D111 -0.27352 -0.00030 0.00000 -0.02156 -0.02153 -0.29506 D112 -2.90623 0.00021 0.00000 0.01593 0.01588 -2.89035 D113 -0.82462 0.00044 0.00000 0.02162 0.02160 -0.80303 D114 -1.22517 0.00027 0.00000 0.01791 0.01788 -1.20729 D115 -3.12146 0.00008 0.00000 0.00106 0.00106 -3.12040 D116 0.52901 0.00059 0.00000 0.03855 0.03847 0.56749 D117 0.00003 0.00000 0.00000 0.00013 0.00013 0.00017 D118 0.40049 0.00017 0.00000 0.00384 0.00385 0.40435 D119 -1.35374 -0.00015 0.00000 -0.01681 -0.01676 -1.37049 D120 2.29672 0.00036 0.00000 0.02072 0.02070 2.31742 D121 -0.34603 -0.00013 0.00000 -0.00444 -0.00444 -0.35048 D122 0.05443 0.00004 0.00000 -0.00073 -0.00072 0.05371 D123 -1.69980 -0.00028 0.00000 -0.02138 -0.02133 -1.72113 D124 1.95065 0.00023 0.00000 0.01615 0.01612 1.96677 D125 -2.02336 -0.00006 0.00000 0.00101 0.00100 -2.02235 D126 -1.62289 0.00010 0.00000 0.00472 0.00472 -1.61817 D127 2.90606 -0.00021 0.00000 -0.01594 -0.01589 2.89017 D128 0.27333 0.00030 0.00000 0.02159 0.02157 0.29490 D129 0.82458 -0.00044 0.00000 -0.02161 -0.02159 0.80300 D130 1.22505 -0.00027 0.00000 -0.01790 -0.01787 1.20718 D131 -0.52918 -0.00059 0.00000 -0.03856 -0.03848 -0.56766 D132 3.12127 -0.00008 0.00000 -0.00103 -0.00102 3.12025 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049566 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.376838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413759 0.000257 -0.304493 2 1 0 -1.778786 0.000325 -1.316341 3 6 0 -1.017553 -1.207824 0.245274 4 1 0 -1.329185 -2.124831 -0.221793 5 1 0 -0.872576 -1.281187 1.306955 6 6 0 -1.017077 1.208230 0.245243 7 1 0 -0.872023 1.281582 1.306922 8 1 0 -1.328433 2.125337 -0.221823 9 6 0 1.413162 -0.000300 0.304861 10 1 0 1.777818 -0.000387 1.316888 11 6 0 1.016928 -1.208185 -0.245330 12 1 0 1.328301 -2.125307 0.221630 13 1 0 0.872863 -1.280302 -1.307234 14 6 0 1.017483 1.207822 -0.245294 15 1 0 0.873599 1.280128 -1.307213 16 1 0 1.329187 2.124757 0.221819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075677 0.000000 3 C 1.385164 2.116066 0.000000 4 H 2.128377 2.432377 1.075252 0.000000 5 H 2.128789 3.056987 1.074043 1.804799 0.000000 6 C 1.385195 2.116077 2.416054 3.380063 2.710223 7 H 2.128833 3.057016 2.710243 3.761597 2.562769 8 H 2.128399 2.432379 3.380057 4.250168 3.761565 9 C 2.891850 3.580060 2.714783 3.508770 2.805257 10 H 3.579810 4.425305 3.228059 4.066236 2.943660 11 C 2.715156 3.228556 2.092799 2.518937 2.446455 12 H 3.509090 4.066651 2.519001 2.694227 2.595058 13 H 2.806058 2.944712 2.447286 2.596233 3.143333 14 C 2.715263 3.228670 3.196463 4.076025 3.489551 15 H 2.806336 2.945017 3.489495 4.198111 4.055038 16 H 3.509168 4.066773 4.076008 5.032170 4.198302 6 7 8 9 10 6 C 0.000000 7 H 1.074049 0.000000 8 H 1.075258 1.804797 0.000000 9 C 2.714804 2.805249 3.508856 0.000000 10 H 3.228097 2.943671 4.066340 1.075719 0.000000 11 C 3.196388 3.489493 4.075983 1.385171 2.116189 12 H 4.076005 4.198354 5.032182 2.128329 2.432476 13 H 3.489248 4.054835 4.197881 2.128187 3.056656 14 C 2.092859 2.446435 2.519068 1.385205 2.116197 15 H 2.447436 3.143389 2.596419 2.128241 3.056671 16 H 2.519033 2.594941 2.694395 2.128336 2.432423 11 12 13 14 15 11 C 0.000000 12 H 1.075229 0.000000 13 H 1.074056 1.805237 0.000000 14 C 2.416007 3.379996 2.709132 0.000000 15 H 2.709214 3.760466 2.560431 1.074059 0.000000 16 H 3.379976 4.250064 3.760407 1.075232 1.805241 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 1.416396 0.000262 0.291574 2 1 0 1.790667 0.000332 1.300040 3 6 0 1.015184 -1.207820 -0.254545 4 1 0 1.331083 -2.124825 0.209650 5 1 0 0.860498 -1.281183 -1.314856 6 6 0 1.014693 1.208234 -0.254508 7 1 0 0.859930 1.281586 -1.314814 8 1 0 1.330305 2.125343 0.209691 9 6 0 -1.415982 -0.000311 -0.291886 10 1 0 -1.789883 -0.000398 -1.300534 11 6 0 -1.014723 -1.208194 0.254655 12 1 0 -1.330350 -2.125317 -0.209437 13 1 0 -0.860946 -1.280312 1.315196 14 6 0 -1.015292 1.207813 0.254626 15 1 0 -0.861697 1.280119 1.315184 16 1 0 -1.331264 2.124747 -0.209613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5711363 3.8911705 2.4175203 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 230.1619374635 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) = -231.618526228 A.U. after 9 cycles Convg = 0.9574D-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 -0.001441991 0.000025664 0.000051276 2 1 -0.000138451 -0.000000562 -0.000178699 3 6 0.004636563 -0.000084626 -0.001306471 4 1 0.000612112 -0.000206969 -0.000180780 5 1 0.000481509 0.000254851 -0.000312254 6 6 0.004632370 0.000067006 -0.001314086 7 1 0.000476685 -0.000258717 -0.000316026 8 1 0.000618267 0.000203776 -0.000181893 9 6 0.001541663 0.000024781 0.000027391 10 1 0.000107096 -0.000001617 0.000163571 11 6 -0.004588978 0.000084022 0.001292323 12 1 -0.000632758 -0.000234882 0.000144028 13 1 -0.000537960 0.000140215 0.000329240 14 6 -0.004589607 -0.000103105 0.001309148 15 1 -0.000545689 -0.000144018 0.000332981 16 1 -0.000630833 0.000234179 0.000140251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636563 RMS 0.001443143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001009533 RMS 0.000225813 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 --- -0.02310 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02447 0.03288 0.03755 0.03777 0.03982 Eigenvalues --- 0.04179 0.04182 0.04440 0.04924 0.04940 Eigenvalues --- 0.04959 0.05164 0.05709 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12581 0.24956 0.25159 Eigenvalues --- 0.25234 0.26419 0.27266 0.27782 0.28270 Eigenvalues --- 0.28458 0.31914 0.32483 0.32742 0.33255 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.31292 0.31288 -0.23709 0.23700 -0.23621 R12 R24 R16 R21 R13 1 0.23611 -0.16372 0.16364 -0.16094 0.16083 RFO step: Lambda0=1.309910479D-10 Lambda=-1.33032876D-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)= 0.00870642 RMS(Int)= 0.00009980 Iteration 2 RMS(Cart)= 0.00007027 RMS(Int)= 0.00006630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00022 0.00000 0.00046 0.00046 2.03320 R2 2.61758 0.00042 0.00000 0.00485 0.00477 2.62235 R3 2.61764 0.00040 0.00000 0.00482 0.00473 2.62237 R4 5.13090 -0.00027 0.00000 -0.05987 -0.05985 5.07105 R5 5.30268 -0.00028 0.00000 -0.03965 -0.03959 5.26309 R6 5.13110 -0.00028 0.00000 -0.05994 -0.05992 5.07118 R7 5.30321 -0.00029 0.00000 -0.03979 -0.03972 5.26348 R8 2.03193 0.00035 0.00000 0.00081 0.00071 2.03264 R9 2.02965 0.00010 0.00000 0.00079 0.00071 2.03036 R10 5.13020 -0.00026 0.00000 -0.06009 -0.06008 5.07012 R11 3.95482 -0.00101 0.00000 -0.09868 -0.09873 3.85608 R12 4.76022 -0.00076 0.00000 -0.07640 -0.07637 4.68385 R13 4.62470 -0.00076 0.00000 -0.06887 -0.06884 4.55586 R14 4.76010 -0.00075 0.00000 -0.07602 -0.07599 4.68411 R15 5.30117 -0.00030 0.00000 -0.04070 -0.04064 5.26053 R16 4.62313 -0.00075 0.00000 -0.06934 -0.06931 4.55382 R17 2.02966 0.00009 0.00000 0.00078 0.00071 2.03037 R18 2.03194 0.00035 0.00000 0.00080 0.00070 2.03264 R19 5.13024 -0.00026 0.00000 -0.06007 -0.06006 5.07017 R20 3.95493 -0.00101 0.00000 -0.09870 -0.09875 3.85618 R21 4.62498 -0.00076 0.00000 -0.06892 -0.06889 4.55610 R22 4.76028 -0.00076 0.00000 -0.07638 -0.07635 4.68393 R23 5.30115 -0.00030 0.00000 -0.04063 -0.04056 5.26059 R24 4.62309 -0.00075 0.00000 -0.06927 -0.06925 4.55384 R25 4.76035 -0.00075 0.00000 -0.07605 -0.07603 4.68432 R26 2.03282 0.00019 0.00000 0.00040 0.00040 2.03322 R27 2.61759 0.00041 0.00000 0.00481 0.00473 2.62233 R28 2.61766 0.00039 0.00000 0.00478 0.00470 2.62236 R29 2.03189 0.00037 0.00000 0.00084 0.00074 2.03263 R30 2.02967 0.00012 0.00000 0.00078 0.00071 2.03038 R31 2.02968 0.00012 0.00000 0.00078 0.00071 2.03038 R32 2.03189 0.00036 0.00000 0.00084 0.00073 2.03263 A1 2.06061 0.00005 0.00000 -0.00025 -0.00028 2.06033 A2 2.06059 0.00005 0.00000 -0.00025 -0.00028 2.06031 A3 1.90109 0.00008 0.00000 0.00243 0.00243 1.90352 A4 1.51117 0.00004 0.00000 -0.00107 -0.00107 1.51011 A5 1.90110 0.00008 0.00000 0.00243 0.00243 1.90353 A6 1.51122 0.00004 0.00000 -0.00108 -0.00107 1.51015 A7 2.11899 -0.00020 0.00000 -0.00646 -0.00670 2.11229 A8 1.69422 -0.00014 0.00000 -0.00596 -0.00595 1.68827 A9 1.88224 -0.00013 0.00000 -0.00696 -0.00700 1.87524 A10 1.69422 -0.00013 0.00000 -0.00594 -0.00593 1.68829 A11 1.88223 -0.00012 0.00000 -0.00694 -0.00698 1.87525 A12 0.92213 0.00015 0.00000 0.01157 0.01162 0.93375 A13 1.02523 0.00015 0.00000 0.01088 0.01090 1.03613 A14 1.02523 0.00015 0.00000 0.01089 0.01091 1.03614 A15 0.94746 0.00013 0.00000 0.00809 0.00809 0.95555 A16 2.08116 -0.00007 0.00000 -0.00487 -0.00504 2.07613 A17 2.08347 -0.00008 0.00000 -0.00574 -0.00588 2.07759 A18 1.44737 0.00013 0.00000 0.00594 0.00593 1.45330 A19 2.18991 0.00033 0.00000 0.01823 0.01835 2.20826 A20 1.99352 0.00005 0.00000 -0.00519 -0.00541 1.98812 A21 2.27623 0.00008 0.00000 0.01450 0.01456 2.29079 A22 1.52598 -0.00012 0.00000 0.00318 0.00314 1.52912 A23 1.49378 -0.00007 0.00000 0.00344 0.00339 1.49717 A24 1.42902 0.00000 0.00000 0.00660 0.00654 1.43556 A25 2.11857 0.00017 0.00000 0.01769 0.01777 2.13634 A26 0.83442 0.00021 0.00000 0.01184 0.01194 0.84636 A27 0.84393 0.00018 0.00000 0.01140 0.01149 0.85542 A28 0.74351 0.00022 0.00000 0.01105 0.01114 0.75465 A29 2.08349 -0.00008 0.00000 -0.00576 -0.00591 2.07759 A30 2.08115 -0.00007 0.00000 -0.00487 -0.00504 2.07611 A31 1.44734 0.00013 0.00000 0.00594 0.00593 1.45327 A32 2.18993 0.00033 0.00000 0.01821 0.01833 2.20827 A33 1.99350 0.00005 0.00000 -0.00518 -0.00540 1.98811 A34 2.11844 0.00017 0.00000 0.01774 0.01782 2.13626 A35 1.42887 0.00000 0.00000 0.00666 0.00661 1.43548 A36 2.27633 0.00008 0.00000 0.01449 0.01454 2.29087 A37 1.49382 -0.00007 0.00000 0.00344 0.00340 1.49722 A38 1.52612 -0.00012 0.00000 0.00316 0.00312 1.52924 A39 0.84393 0.00018 0.00000 0.01139 0.01147 0.85540 A40 0.83441 0.00021 0.00000 0.01184 0.01193 0.84634 A41 0.74348 0.00022 0.00000 0.01105 0.01114 0.75462 A42 0.92230 0.00015 0.00000 0.01167 0.01172 0.93402 A43 1.02596 0.00013 0.00000 0.01099 0.01102 1.03698 A44 1.90089 0.00008 0.00000 0.00222 0.00222 1.90311 A45 1.69457 -0.00014 0.00000 -0.00588 -0.00587 1.68870 A46 1.02595 0.00013 0.00000 0.01101 0.01103 1.03698 A47 0.94875 0.00009 0.00000 0.00818 0.00818 0.95693 A48 1.51086 0.00004 0.00000 -0.00136 -0.00135 1.50951 A49 1.88321 -0.00014 0.00000 -0.00679 -0.00682 1.87639 A50 1.90091 0.00008 0.00000 0.00222 0.00222 1.90313 A51 1.69451 -0.00014 0.00000 -0.00586 -0.00585 1.68866 A52 1.51088 0.00004 0.00000 -0.00136 -0.00135 1.50953 A53 1.88319 -0.00015 0.00000 -0.00679 -0.00682 1.87637 A54 2.06075 0.00006 0.00000 -0.00016 -0.00019 2.06056 A55 2.06071 0.00006 0.00000 -0.00015 -0.00018 2.06053 A56 2.11890 -0.00021 0.00000 -0.00663 -0.00686 2.11204 A57 0.83437 0.00021 0.00000 0.01179 0.01187 0.84625 A58 0.84422 0.00016 0.00000 0.01134 0.01143 0.85564 A59 1.44711 0.00014 0.00000 0.00586 0.00585 1.45297 A60 2.27619 0.00007 0.00000 0.01423 0.01428 2.29048 A61 0.74345 0.00022 0.00000 0.01113 0.01122 0.75467 A62 2.18958 0.00033 0.00000 0.01807 0.01818 2.20776 A63 1.52605 -0.00013 0.00000 0.00299 0.00295 1.52900 A64 1.43021 -0.00003 0.00000 0.00679 0.00674 1.43695 A65 1.49337 -0.00005 0.00000 0.00327 0.00323 1.49660 A66 2.11967 0.00015 0.00000 0.01804 0.01813 2.13780 A67 2.08111 -0.00007 0.00000 -0.00484 -0.00499 2.07611 A68 2.08246 -0.00003 0.00000 -0.00542 -0.00559 2.07687 A69 1.99429 0.00000 0.00000 -0.00553 -0.00572 1.98857 A70 0.84421 0.00016 0.00000 0.01133 0.01142 0.85563 A71 0.83434 0.00021 0.00000 0.01179 0.01188 0.84622 A72 1.44703 0.00014 0.00000 0.00589 0.00588 1.45291 A73 2.27615 0.00007 0.00000 0.01425 0.01431 2.29046 A74 0.74342 0.00022 0.00000 0.01113 0.01122 0.75464 A75 2.11977 0.00015 0.00000 0.01802 0.01811 2.13788 A76 1.49327 -0.00005 0.00000 0.00332 0.00327 1.49654 A77 2.18950 0.00033 0.00000 0.01810 0.01821 2.20771 A78 1.43027 -0.00003 0.00000 0.00679 0.00674 1.43702 A79 1.52610 -0.00013 0.00000 0.00300 0.00296 1.52905 A80 2.08249 -0.00003 0.00000 -0.00545 -0.00562 2.07687 A81 2.08107 -0.00007 0.00000 -0.00483 -0.00499 2.07608 A82 1.99429 0.00000 0.00000 -0.00552 -0.00571 1.98857 D1 -0.29494 -0.00012 0.00000 -0.02048 -0.02047 -0.31540 D2 -2.89061 0.00008 0.00000 0.01279 0.01275 -2.87786 D3 2.02267 0.00003 0.00000 -0.00096 -0.00095 2.02172 D4 1.61840 -0.00009 0.00000 -0.00492 -0.00492 1.61348 D5 -3.11965 0.00020 0.00000 0.00445 0.00440 -3.11525 D6 0.56786 0.00040 0.00000 0.03772 0.03762 0.60548 D7 -0.80205 0.00035 0.00000 0.02398 0.02392 -0.77813 D8 -1.20632 0.00023 0.00000 0.02001 0.01995 -1.18637 D9 -2.31744 -0.00015 0.00000 -0.01941 -0.01941 -2.33685 D10 1.37007 0.00005 0.00000 0.01386 0.01381 1.38388 D11 0.00017 0.00000 0.00000 0.00011 0.00011 0.00028 D12 -0.40410 -0.00012 0.00000 -0.00385 -0.00386 -0.40796 D13 -1.96665 -0.00012 0.00000 -0.01514 -0.01512 -1.98177 D14 1.72086 0.00009 0.00000 0.01814 0.01810 1.73896 D15 0.35095 0.00004 0.00000 0.00439 0.00440 0.35536 D16 -0.05331 -0.00008 0.00000 0.00043 0.00043 -0.05288 D17 2.89065 -0.00008 0.00000 -0.01284 -0.01279 2.87786 D18 0.29502 0.00012 0.00000 0.02045 0.02044 0.31546 D19 -2.02268 -0.00003 0.00000 0.00095 0.00095 -2.02173 D20 -1.61853 0.00009 0.00000 0.00493 0.00494 -1.61359 D21 -0.56781 -0.00040 0.00000 -0.03777 -0.03767 -0.60548 D22 3.11974 -0.00020 0.00000 -0.00448 -0.00443 3.11531 D23 0.80204 -0.00035 0.00000 -0.02398 -0.02392 0.77812 D24 1.20619 -0.00023 0.00000 -0.02000 -0.01994 1.18626 D25 -1.37006 -0.00005 0.00000 -0.01390 -0.01385 -1.38390 D26 2.31750 0.00015 0.00000 0.01940 0.01939 2.33689 D27 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00030 D28 0.40395 0.00012 0.00000 0.00388 0.00388 0.40783 D29 -1.72089 -0.00009 0.00000 -0.01816 -0.01812 -1.73901 D30 1.96667 0.00011 0.00000 0.01513 0.01511 1.98178 D31 -0.35103 -0.00004 0.00000 -0.00437 -0.00438 -0.35541 D32 0.05312 0.00008 0.00000 -0.00039 -0.00039 0.05272 D33 -1.44285 0.00009 0.00000 0.00473 0.00479 -1.43805 D34 -2.46256 -0.00004 0.00000 0.00037 0.00037 -2.46219 D35 2.14599 0.00002 0.00000 -0.00209 -0.00211 2.14387 D36 -1.99522 0.00009 0.00000 0.00242 0.00244 -1.99278 D37 2.69474 0.00007 0.00000 0.00702 0.00711 2.70185 D38 1.67503 -0.00006 0.00000 0.00265 0.00269 1.67771 D39 0.00039 0.00000 0.00000 0.00020 0.00020 0.00059 D40 2.14237 0.00006 0.00000 0.00471 0.00475 2.14712 D41 3.09837 0.00001 0.00000 0.00085 0.00087 3.09925 D42 2.07865 -0.00012 0.00000 -0.00352 -0.00355 2.07511 D43 0.40402 -0.00005 0.00000 -0.00597 -0.00603 0.39798 D44 2.54600 0.00001 0.00000 -0.00146 -0.00148 2.54451 D45 -2.72802 0.00002 0.00000 0.00208 0.00212 -2.72591 D46 2.53545 -0.00011 0.00000 -0.00228 -0.00230 2.53314 D47 0.86081 -0.00004 0.00000 -0.00474 -0.00479 0.85602 D48 3.00279 0.00002 0.00000 -0.00023 -0.00024 3.00255 D49 2.46253 0.00004 0.00000 -0.00036 -0.00037 2.46216 D50 1.44283 -0.00009 0.00000 -0.00473 -0.00479 1.43803 D51 -2.14595 -0.00002 0.00000 0.00208 0.00211 -2.14384 D52 1.99541 -0.00009 0.00000 -0.00247 -0.00248 1.99293 D53 -1.67503 0.00006 0.00000 -0.00266 -0.00269 -1.67772 D54 -2.69473 -0.00007 0.00000 -0.00702 -0.00712 -2.70185 D55 -0.00032 0.00000 0.00000 -0.00021 -0.00021 -0.00053 D56 -2.14215 -0.00006 0.00000 -0.00476 -0.00480 -2.14695 D57 -2.07872 0.00012 0.00000 0.00352 0.00355 -2.07517 D58 -3.09842 -0.00002 0.00000 -0.00085 -0.00087 -3.09929 D59 -0.40401 0.00005 0.00000 0.00596 0.00603 -0.39798 D60 -2.54584 -0.00001 0.00000 0.00141 0.00144 -2.54440 D61 -2.53555 0.00011 0.00000 0.00230 0.00232 -2.53322 D62 2.72794 -0.00002 0.00000 -0.00206 -0.00210 2.72584 D63 -0.86084 0.00004 0.00000 0.00475 0.00480 -0.85604 D64 -3.00267 -0.00002 0.00000 0.00020 0.00021 -3.00245 D65 0.40361 -0.00005 0.00000 -0.00621 -0.00628 0.39733 D66 0.86023 -0.00004 0.00000 -0.00494 -0.00500 0.85523 D67 2.14551 0.00002 0.00000 -0.00243 -0.00246 2.14305 D68 -0.00032 0.00000 0.00000 -0.00021 -0.00021 -0.00054 D69 2.54592 0.00000 0.00000 -0.00155 -0.00158 2.54434 D70 3.00254 0.00001 0.00000 -0.00029 -0.00030 3.00224 D71 -1.99537 0.00008 0.00000 0.00222 0.00224 -1.99313 D72 2.14199 0.00005 0.00000 0.00444 0.00449 2.14647 D73 3.09809 0.00001 0.00000 0.00073 0.00075 3.09884 D74 -2.72847 0.00002 0.00000 0.00199 0.00203 -2.72644 D75 -1.44319 0.00009 0.00000 0.00450 0.00457 -1.43862 D76 2.69416 0.00006 0.00000 0.00672 0.00682 2.70098 D77 2.07816 -0.00011 0.00000 -0.00346 -0.00349 2.07467 D78 2.53479 -0.00009 0.00000 -0.00219 -0.00222 2.53257 D79 -2.46312 -0.00003 0.00000 0.00032 0.00032 -2.46280 D80 1.67423 -0.00005 0.00000 0.00254 0.00257 1.67681 D81 -2.02020 -0.00013 0.00000 -0.00339 -0.00342 -2.02362 D82 -0.92321 0.00025 0.00000 0.01277 0.01289 -0.91032 D83 -0.40360 0.00005 0.00000 0.00621 0.00627 -0.39732 D84 -0.86023 0.00004 0.00000 0.00494 0.00500 -0.85523 D85 -2.14546 -0.00002 0.00000 0.00242 0.00245 -2.14301 D86 0.00039 0.00000 0.00000 0.00020 0.00020 0.00059 D87 -2.54590 0.00000 0.00000 0.00156 0.00158 -2.54432 D88 -3.00253 -0.00001 0.00000 0.00029 0.00031 -3.00222 D89 1.99542 -0.00008 0.00000 -0.00223 -0.00224 1.99318 D90 -2.14192 -0.00005 0.00000 -0.00445 -0.00449 -2.14641 D91 -2.07833 0.00011 0.00000 0.00350 0.00354 -2.07479 D92 -2.53495 0.00010 0.00000 0.00223 0.00226 -2.53270 D93 2.46300 0.00003 0.00000 -0.00028 -0.00029 2.46271 D94 -1.67434 0.00005 0.00000 -0.00250 -0.00254 -1.67688 D95 -3.09822 -0.00002 0.00000 -0.00070 -0.00072 -3.09894 D96 2.72834 -0.00003 0.00000 -0.00196 -0.00200 2.72634 D97 1.44310 -0.00009 0.00000 -0.00448 -0.00455 1.43856 D98 -2.69423 -0.00007 0.00000 -0.00670 -0.00680 -2.70103 D99 2.02006 0.00013 0.00000 0.00343 0.00346 2.02352 D100 0.92334 -0.00025 0.00000 -0.01282 -0.01294 0.91040 D101 -0.00020 0.00000 0.00000 -0.00010 -0.00010 -0.00030 D102 -0.40447 -0.00013 0.00000 -0.00410 -0.00411 -0.40857 D103 -2.31757 -0.00015 0.00000 -0.01926 -0.01925 -2.33683 D104 1.37031 0.00005 0.00000 0.01402 0.01397 1.38429 D105 0.35042 0.00004 0.00000 0.00421 0.00422 0.35464 D106 -0.05385 -0.00008 0.00000 0.00021 0.00022 -0.05363 D107 -1.96696 -0.00011 0.00000 -0.01495 -0.01493 -1.98188 D108 1.72093 0.00009 0.00000 0.01833 0.01830 1.73923 D109 2.02232 0.00002 0.00000 -0.00133 -0.00133 2.02099 D110 1.61805 -0.00010 0.00000 -0.00533 -0.00533 1.61272 D111 -0.29506 -0.00013 0.00000 -0.02049 -0.02047 -0.31553 D112 -2.89035 0.00008 0.00000 0.01279 0.01275 -2.87760 D113 -0.80303 0.00036 0.00000 0.02356 0.02350 -0.77952 D114 -1.20729 0.00023 0.00000 0.01956 0.01950 -1.18779 D115 -3.12040 0.00021 0.00000 0.00440 0.00435 -3.11605 D116 0.56749 0.00041 0.00000 0.03768 0.03758 0.60507 D117 0.00017 0.00000 0.00000 0.00011 0.00011 0.00028 D118 0.40435 0.00012 0.00000 0.00412 0.00412 0.40847 D119 -1.37049 -0.00005 0.00000 -0.01400 -0.01395 -1.38444 D120 2.31742 0.00015 0.00000 0.01932 0.01931 2.33672 D121 -0.35048 -0.00004 0.00000 -0.00420 -0.00421 -0.35468 D122 0.05371 0.00008 0.00000 -0.00019 -0.00020 0.05351 D123 -1.72113 -0.00009 0.00000 -0.01830 -0.01827 -1.73940 D124 1.96677 0.00011 0.00000 0.01501 0.01499 1.98177 D125 -2.02235 -0.00002 0.00000 0.00134 0.00134 -2.02102 D126 -1.61817 0.00010 0.00000 0.00535 0.00535 -1.61282 D127 2.89017 -0.00008 0.00000 -0.01276 -0.01272 2.87745 D128 0.29490 0.00013 0.00000 0.02055 0.02054 0.31543 D129 0.80300 -0.00036 0.00000 -0.02355 -0.02349 0.77950 D130 1.20718 -0.00023 0.00000 -0.01954 -0.01948 1.18770 D131 -0.56766 -0.00041 0.00000 -0.03766 -0.03755 -0.60522 D132 3.12025 -0.00020 0.00000 -0.00434 -0.00429 3.11595 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048296 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-7.028456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403724 0.000272 -0.305230 2 1 0 -1.769751 0.000345 -1.316977 3 6 0 -0.991996 -1.207734 0.239634 4 1 0 -1.311753 -2.124058 -0.224135 5 1 0 -0.858177 -1.281505 1.303132 6 6 0 -0.991528 1.208142 0.239615 7 1 0 -0.857680 1.281880 1.303116 8 1 0 -1.310991 2.124571 -0.224151 9 6 0 1.403029 -0.000291 0.305777 10 1 0 1.768330 -0.000380 1.317796 11 6 0 0.991441 -1.208025 -0.239766 12 1 0 1.310742 -2.124551 0.223898 13 1 0 0.858849 -1.280763 -1.303500 14 6 0 0.991976 1.207662 -0.239724 15 1 0 0.859547 1.280544 -1.303471 16 1 0 1.311634 2.124006 0.224058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075922 0.000000 3 C 1.387687 2.118347 0.000000 4 H 2.127866 2.432520 1.075628 0.000000 5 H 2.127769 3.055991 1.074420 1.802269 0.000000 6 C 1.387701 2.118345 2.415877 3.379522 2.710571 7 H 2.127783 3.055993 2.710575 3.760199 2.563385 8 H 2.127867 2.432502 3.379513 4.248629 3.760185 9 C 2.872489 3.563687 2.682990 3.487296 2.783752 10 H 3.563165 4.411355 3.199928 4.046539 2.922334 11 C 2.683483 3.200738 2.040551 2.478723 2.409776 12 H 3.487574 4.047087 2.478589 2.660491 2.565089 13 H 2.785109 2.924202 2.410855 2.566649 3.121332 14 C 2.683554 3.200816 3.162288 4.050651 3.464019 15 H 2.785315 2.924432 3.464233 4.179812 4.038447 16 H 3.487629 4.047179 4.050610 5.012891 4.179711 6 7 8 9 10 6 C 0.000000 7 H 1.074424 0.000000 8 H 1.075629 1.802266 0.000000 9 C 2.683019 2.783784 3.487373 0.000000 10 H 3.199972 2.922385 4.046633 1.075931 0.000000 11 C 3.162252 3.464009 4.050634 1.387675 2.118482 12 H 4.050622 4.179777 5.012910 2.127839 2.432715 13 H 3.464066 4.038324 4.179653 2.127325 3.055771 14 C 2.040601 2.409791 2.478835 1.387692 2.118481 15 H 2.410982 3.121405 2.566817 2.127344 3.055764 16 H 2.478629 2.565047 2.660649 2.127832 2.432663 11 12 13 14 15 11 C 0.000000 12 H 1.075620 0.000000 13 H 1.074431 1.802535 0.000000 14 C 2.415687 3.379379 2.709539 0.000000 15 H 2.709583 3.759136 2.561307 1.074433 0.000000 16 H 3.379361 4.248557 3.759108 1.075621 1.802541 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 1.408308 0.000192 0.282928 2 1 0 1.790361 0.000242 1.288733 3 6 0 0.987914 -1.207790 -0.255330 4 1 0 1.314950 -2.124132 0.203298 5 1 0 0.837213 -1.281550 -1.316569 6 6 0 0.987571 1.208087 -0.255296 7 1 0 0.836849 1.281836 -1.316537 8 1 0 1.314409 2.124497 0.203339 9 6 0 -1.407797 -0.000223 -0.283414 10 1 0 -1.789130 -0.000288 -1.289502 11 6 0 -0.987658 -1.207980 0.255518 12 1 0 -1.314331 -2.124487 -0.203018 13 1 0 -0.838187 -1.280729 1.317012 14 6 0 -0.988068 1.207707 0.255493 15 1 0 -0.838753 1.280578 1.317002 16 1 0 -1.315005 2.124069 -0.203149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782973 4.0035114 2.4589095 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 231.3610022483 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) = -231.619203935 A.U. after 10 cycles Convg = 0.6326D-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 -0.001806222 0.000013103 -0.000498965 2 1 -0.000211009 -0.000001161 0.000026802 3 6 0.001332217 0.000278483 -0.000193371 4 1 0.000579885 -0.000265211 -0.000215842 5 1 0.000283278 0.000108772 -0.000253933 6 6 0.001327719 -0.000289736 -0.000194661 7 1 0.000283254 -0.000109890 -0.000256552 8 1 0.000585355 0.000265742 -0.000217760 9 6 0.001910862 0.000012788 0.000482297 10 1 0.000187406 -0.000001684 -0.000026197 11 6 -0.001282583 0.000366126 0.000209059 12 1 -0.000594818 -0.000278932 0.000192566 13 1 -0.000356198 0.000038236 0.000267995 14 6 -0.001279462 -0.000377934 0.000217874 15 1 -0.000364858 -0.000038850 0.000270676 16 1 -0.000594825 0.000280149 0.000190012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910862 RMS 0.000603376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370965 RMS 0.000122607 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 0.03719 0.03735 0.04006 Eigenvalues --- 0.04165 0.04189 0.04434 0.04886 0.04950 Eigenvalues --- 0.04972 0.05183 0.05762 0.05968 0.06133 Eigenvalues --- 0.06762 0.06792 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12735 0.24783 0.24989 Eigenvalues --- 0.25030 0.26266 0.27029 0.27571 0.28033 Eigenvalues --- 0.28280 0.31762 0.32357 0.32548 0.33116 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R11 R20 R25 R14 R22 1 0.31361 -0.31360 -0.23672 0.23666 -0.23582 R12 R24 R16 R21 R13 1 0.23576 -0.16365 0.16360 -0.16088 0.16081 RFO step: Lambda0=6.262724020D-11 Lambda=-1.61805305D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393676 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00001584 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03333 R2 2.62235 0.00019 0.00000 0.00278 0.00278 2.62513 R3 2.62237 0.00018 0.00000 0.00276 0.00276 2.62514 R4 5.07105 0.00016 0.00000 -0.02091 -0.02091 5.05014 R5 5.26309 -0.00004 0.00000 -0.01692 -0.01690 5.24619 R6 5.07118 0.00016 0.00000 -0.02096 -0.02096 5.05022 R7 5.26348 -0.00005 0.00000 -0.01706 -0.01704 5.24644 R8 2.03264 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R10 5.07012 0.00018 0.00000 -0.02086 -0.02087 5.04925 R11 3.85608 -0.00027 0.00000 -0.04078 -0.04079 3.81529 R12 4.68385 -0.00031 0.00000 -0.03420 -0.03419 4.64966 R13 4.55586 -0.00037 0.00000 -0.03234 -0.03234 4.52352 R14 4.68411 -0.00029 0.00000 -0.03391 -0.03391 4.65020 R15 5.26053 -0.00004 0.00000 -0.01696 -0.01694 5.24359 R16 4.55382 -0.00035 0.00000 -0.03211 -0.03211 4.52171 R17 2.03037 -0.00003 0.00000 0.00001 -0.00001 2.03036 R18 2.03264 0.00022 0.00000 0.00040 0.00037 2.03302 R19 5.07017 0.00017 0.00000 -0.02087 -0.02087 5.04930 R20 3.85618 -0.00027 0.00000 -0.04081 -0.04083 3.81535 R21 4.55610 -0.00037 0.00000 -0.03243 -0.03243 4.52366 R22 4.68393 -0.00031 0.00000 -0.03421 -0.03421 4.64972 R23 5.26059 -0.00004 0.00000 -0.01695 -0.01693 5.24365 R24 4.55384 -0.00035 0.00000 -0.03212 -0.03212 4.52173 R25 4.68432 -0.00029 0.00000 -0.03397 -0.03397 4.65035 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62233 0.00018 0.00000 0.00274 0.00274 2.62507 R28 2.62236 0.00017 0.00000 0.00273 0.00272 2.62508 R29 2.03263 0.00023 0.00000 0.00042 0.00040 2.03302 R30 2.03038 -0.00001 0.00000 0.00000 -0.00002 2.03036 R31 2.03038 -0.00001 0.00000 0.00000 -0.00002 2.03036 R32 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 A1 2.06033 0.00009 0.00000 0.00035 0.00034 2.06068 A2 2.06031 0.00009 0.00000 0.00036 0.00036 2.06067 A3 1.90352 0.00009 0.00000 0.00191 0.00191 1.90543 A4 1.51011 0.00009 0.00000 0.00056 0.00057 1.51067 A5 1.90353 0.00009 0.00000 0.00192 0.00192 1.90545 A6 1.51015 0.00009 0.00000 0.00056 0.00056 1.51071 A7 2.11229 -0.00025 0.00000 -0.00454 -0.00460 2.10769 A8 1.68827 -0.00019 0.00000 -0.00443 -0.00444 1.68384 A9 1.87524 -0.00016 0.00000 -0.00473 -0.00474 1.87051 A10 1.68829 -0.00019 0.00000 -0.00443 -0.00443 1.68385 A11 1.87525 -0.00016 0.00000 -0.00472 -0.00473 1.87052 A12 0.93375 -0.00004 0.00000 0.00392 0.00391 0.93766 A13 1.03613 -0.00001 0.00000 0.00390 0.00390 1.04002 A14 1.03614 -0.00001 0.00000 0.00390 0.00390 1.04004 A15 0.95555 0.00002 0.00000 0.00304 0.00303 0.95858 A16 2.07613 -0.00007 0.00000 -0.00139 -0.00142 2.07471 A17 2.07759 0.00003 0.00000 -0.00264 -0.00266 2.07493 A18 1.45330 0.00019 0.00000 0.00442 0.00443 1.45773 A19 2.20826 0.00023 0.00000 0.00976 0.00980 2.21805 A20 1.98812 0.00005 0.00000 -0.00195 -0.00197 1.98615 A21 2.29079 -0.00011 0.00000 0.00399 0.00399 2.29478 A22 1.52912 -0.00017 0.00000 -0.00125 -0.00126 1.52786 A23 1.49717 -0.00013 0.00000 0.00013 0.00012 1.49729 A24 1.43556 -0.00009 0.00000 0.00118 0.00116 1.43672 A25 2.13634 -0.00001 0.00000 0.00595 0.00597 2.14231 A26 0.84636 0.00006 0.00000 0.00514 0.00515 0.85151 A27 0.85542 0.00006 0.00000 0.00473 0.00475 0.86017 A28 0.75465 0.00010 0.00000 0.00523 0.00526 0.75991 A29 2.07759 0.00003 0.00000 -0.00265 -0.00266 2.07492 A30 2.07611 -0.00007 0.00000 -0.00138 -0.00141 2.07470 A31 1.45327 0.00019 0.00000 0.00443 0.00443 1.45771 A32 2.20827 0.00023 0.00000 0.00976 0.00979 2.21806 A33 1.98811 0.00005 0.00000 -0.00194 -0.00197 1.98614 A34 2.13626 -0.00001 0.00000 0.00598 0.00600 2.14226 A35 1.43548 -0.00009 0.00000 0.00120 0.00119 1.43667 A36 2.29087 -0.00011 0.00000 0.00397 0.00397 2.29484 A37 1.49722 -0.00013 0.00000 0.00012 0.00011 1.49733 A38 1.52924 -0.00017 0.00000 -0.00127 -0.00128 1.52796 A39 0.85540 0.00006 0.00000 0.00473 0.00475 0.86015 A40 0.84634 0.00006 0.00000 0.00514 0.00515 0.85149 A41 0.75462 0.00010 0.00000 0.00524 0.00527 0.75989 A42 0.93402 -0.00003 0.00000 0.00392 0.00392 0.93794 A43 1.03698 -0.00003 0.00000 0.00377 0.00377 1.04075 A44 1.90311 0.00008 0.00000 0.00177 0.00177 1.90488 A45 1.68870 -0.00019 0.00000 -0.00446 -0.00446 1.68424 A46 1.03698 -0.00003 0.00000 0.00377 0.00377 1.04075 A47 0.95693 -0.00001 0.00000 0.00275 0.00275 0.95968 A48 1.50951 0.00009 0.00000 0.00041 0.00042 1.50993 A49 1.87639 -0.00018 0.00000 -0.00488 -0.00489 1.87150 A50 1.90313 0.00008 0.00000 0.00177 0.00177 1.90490 A51 1.68866 -0.00019 0.00000 -0.00444 -0.00445 1.68421 A52 1.50953 0.00009 0.00000 0.00042 0.00042 1.50996 A53 1.87637 -0.00018 0.00000 -0.00487 -0.00488 1.87149 A54 2.06056 0.00009 0.00000 0.00032 0.00031 2.06087 A55 2.06053 0.00009 0.00000 0.00034 0.00033 2.06086 A56 2.11204 -0.00025 0.00000 -0.00454 -0.00461 2.10743 A57 0.84625 0.00007 0.00000 0.00511 0.00512 0.85137 A58 0.85564 0.00005 0.00000 0.00464 0.00465 0.86030 A59 1.45297 0.00020 0.00000 0.00444 0.00445 1.45741 A60 2.29048 -0.00011 0.00000 0.00383 0.00383 2.29431 A61 0.75467 0.00010 0.00000 0.00526 0.00528 0.75995 A62 2.20776 0.00024 0.00000 0.00975 0.00978 2.21754 A63 1.52900 -0.00017 0.00000 -0.00139 -0.00140 1.52760 A64 1.43695 -0.00012 0.00000 0.00096 0.00095 1.43790 A65 1.49660 -0.00011 0.00000 0.00010 0.00009 1.49669 A66 2.13780 -0.00004 0.00000 0.00580 0.00582 2.14362 A67 2.07611 -0.00007 0.00000 -0.00134 -0.00137 2.07474 A68 2.07687 0.00008 0.00000 -0.00228 -0.00230 2.07457 A69 1.98857 0.00001 0.00000 -0.00222 -0.00223 1.98633 A70 0.85563 0.00005 0.00000 0.00464 0.00465 0.86029 A71 0.84622 0.00006 0.00000 0.00512 0.00513 0.85135 A72 1.45291 0.00020 0.00000 0.00447 0.00447 1.45738 A73 2.29046 -0.00011 0.00000 0.00384 0.00384 2.29430 A74 0.75464 0.00010 0.00000 0.00526 0.00529 0.75993 A75 2.13788 -0.00004 0.00000 0.00577 0.00579 2.14367 A76 1.49654 -0.00011 0.00000 0.00013 0.00012 1.49666 A77 2.20771 0.00024 0.00000 0.00977 0.00980 2.21751 A78 1.43702 -0.00012 0.00000 0.00094 0.00092 1.43794 A79 1.52905 -0.00017 0.00000 -0.00139 -0.00140 1.52765 A80 2.07687 0.00008 0.00000 -0.00229 -0.00231 2.07456 A81 2.07608 -0.00007 0.00000 -0.00133 -0.00136 2.07472 A82 1.98857 0.00001 0.00000 -0.00222 -0.00223 1.98634 D1 -0.31540 0.00004 0.00000 -0.00762 -0.00763 -0.32303 D2 -2.87786 0.00000 0.00000 0.00412 0.00412 -2.87374 D3 2.02172 0.00001 0.00000 -0.00045 -0.00045 2.02127 D4 1.61348 -0.00007 0.00000 -0.00242 -0.00242 1.61106 D5 -3.11525 0.00024 0.00000 0.00486 0.00483 -3.11042 D6 0.60548 0.00020 0.00000 0.01660 0.01657 0.62205 D7 -0.77813 0.00021 0.00000 0.01203 0.01200 -0.76612 D8 -1.18637 0.00012 0.00000 0.01006 0.01003 -1.17634 D9 -2.33685 0.00003 0.00000 -0.00718 -0.00718 -2.34403 D10 1.38388 -0.00001 0.00000 0.00457 0.00456 1.38845 D11 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D12 -0.40796 -0.00009 0.00000 -0.00198 -0.00198 -0.40994 D13 -1.98177 -0.00001 0.00000 -0.00575 -0.00574 -1.98751 D14 1.73896 -0.00005 0.00000 0.00600 0.00600 1.74496 D15 0.35536 -0.00003 0.00000 0.00143 0.00143 0.35679 D16 -0.05288 -0.00012 0.00000 -0.00055 -0.00054 -0.05343 D17 2.87786 0.00000 0.00000 -0.00413 -0.00413 2.87373 D18 0.31546 -0.00004 0.00000 0.00761 0.00761 0.32307 D19 -2.02173 -0.00001 0.00000 0.00045 0.00045 -2.02128 D20 -1.61359 0.00007 0.00000 0.00245 0.00245 -1.61115 D21 -0.60548 -0.00020 0.00000 -0.01661 -0.01658 -0.62206 D22 3.11531 -0.00024 0.00000 -0.00488 -0.00485 3.11047 D23 0.77812 -0.00021 0.00000 -0.01203 -0.01200 0.76612 D24 1.18626 -0.00012 0.00000 -0.01004 -0.01001 1.17625 D25 -1.38390 0.00001 0.00000 -0.00458 -0.00457 -1.38847 D26 2.33689 -0.00003 0.00000 0.00716 0.00716 2.34405 D27 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00030 D28 0.40783 0.00009 0.00000 0.00200 0.00200 0.40984 D29 -1.73901 0.00005 0.00000 -0.00600 -0.00600 -1.74501 D30 1.98178 0.00001 0.00000 0.00574 0.00574 1.98752 D31 -0.35541 0.00004 0.00000 -0.00142 -0.00142 -0.35683 D32 0.05272 0.00012 0.00000 0.00058 0.00057 0.05330 D33 -1.43805 0.00005 0.00000 0.00228 0.00231 -1.43575 D34 -2.46219 -0.00004 0.00000 -0.00038 -0.00038 -2.46257 D35 2.14387 0.00004 0.00000 -0.00107 -0.00108 2.14279 D36 -1.99278 0.00009 0.00000 0.00299 0.00300 -1.98979 D37 2.70185 0.00001 0.00000 0.00334 0.00337 2.70522 D38 1.67771 -0.00008 0.00000 0.00068 0.00069 1.67840 D39 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00057 D40 2.14712 0.00005 0.00000 0.00405 0.00407 2.15118 D41 3.09925 0.00001 0.00000 0.00032 0.00033 3.09958 D42 2.07511 -0.00008 0.00000 -0.00234 -0.00235 2.07276 D43 0.39798 0.00000 0.00000 -0.00304 -0.00305 0.39493 D44 2.54451 0.00005 0.00000 0.00103 0.00103 2.54554 D45 -2.72591 0.00000 0.00000 0.00086 0.00088 -2.72503 D46 2.53314 -0.00009 0.00000 -0.00180 -0.00180 2.53134 D47 0.85602 -0.00001 0.00000 -0.00249 -0.00251 0.85351 D48 3.00255 0.00004 0.00000 0.00157 0.00157 3.00412 D49 2.46216 0.00004 0.00000 0.00039 0.00039 2.46255 D50 1.43803 -0.00005 0.00000 -0.00227 -0.00230 1.43574 D51 -2.14384 -0.00004 0.00000 0.00108 0.00109 -2.14275 D52 1.99293 -0.00009 0.00000 -0.00303 -0.00303 1.98989 D53 -1.67772 0.00008 0.00000 -0.00068 -0.00069 -1.67841 D54 -2.70185 -0.00001 0.00000 -0.00335 -0.00338 -2.70523 D55 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00053 D56 -2.14695 -0.00005 0.00000 -0.00410 -0.00412 -2.15107 D57 -2.07517 0.00008 0.00000 0.00235 0.00235 -2.07282 D58 -3.09929 -0.00001 0.00000 -0.00032 -0.00033 -3.09963 D59 -0.39798 0.00000 0.00000 0.00303 0.00305 -0.39493 D60 -2.54440 -0.00005 0.00000 -0.00107 -0.00107 -2.54547 D61 -2.53322 0.00009 0.00000 0.00181 0.00182 -2.53141 D62 2.72584 0.00000 0.00000 -0.00085 -0.00087 2.72497 D63 -0.85604 0.00001 0.00000 0.00250 0.00252 -0.85352 D64 -3.00245 -0.00004 0.00000 -0.00161 -0.00161 -3.00406 D65 0.39733 0.00000 0.00000 -0.00302 -0.00304 0.39429 D66 0.85523 0.00000 0.00000 -0.00242 -0.00244 0.85279 D67 2.14305 0.00004 0.00000 -0.00115 -0.00116 2.14189 D68 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00053 D69 2.54434 0.00004 0.00000 0.00104 0.00103 2.54537 D70 3.00224 0.00004 0.00000 0.00164 0.00164 3.00388 D71 -1.99313 0.00008 0.00000 0.00291 0.00292 -1.99021 D72 2.14647 0.00004 0.00000 0.00407 0.00409 2.15056 D73 3.09884 0.00001 0.00000 0.00037 0.00038 3.09923 D74 -2.72644 0.00001 0.00000 0.00097 0.00099 -2.72545 D75 -1.43862 0.00005 0.00000 0.00225 0.00227 -1.43635 D76 2.70098 0.00001 0.00000 0.00340 0.00344 2.70441 D77 2.07467 -0.00007 0.00000 -0.00220 -0.00220 2.07247 D78 2.53257 -0.00008 0.00000 -0.00159 -0.00160 2.53097 D79 -2.46280 -0.00003 0.00000 -0.00032 -0.00032 -2.46311 D80 1.67681 -0.00007 0.00000 0.00084 0.00085 1.67766 D81 -2.02362 -0.00011 0.00000 -0.00265 -0.00265 -2.02626 D82 -0.91032 0.00012 0.00000 0.00579 0.00580 -0.90452 D83 -0.39732 0.00000 0.00000 0.00302 0.00304 -0.39428 D84 -0.85523 0.00000 0.00000 0.00242 0.00243 -0.85279 D85 -2.14301 -0.00004 0.00000 0.00115 0.00116 -2.14185 D86 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00057 D87 -2.54432 -0.00004 0.00000 -0.00104 -0.00104 -2.54536 D88 -3.00222 -0.00004 0.00000 -0.00164 -0.00164 -3.00387 D89 1.99318 -0.00008 0.00000 -0.00291 -0.00292 1.99027 D90 -2.14641 -0.00005 0.00000 -0.00408 -0.00409 -2.15050 D91 -2.07479 0.00007 0.00000 0.00223 0.00223 -2.07256 D92 -2.53270 0.00008 0.00000 0.00163 0.00163 -2.53107 D93 2.46271 0.00003 0.00000 0.00036 0.00036 2.46307 D94 -1.67688 0.00007 0.00000 -0.00081 -0.00082 -1.67770 D95 -3.09894 -0.00001 0.00000 -0.00035 -0.00036 -3.09931 D96 2.72634 -0.00001 0.00000 -0.00095 -0.00097 2.72537 D97 1.43856 -0.00005 0.00000 -0.00222 -0.00224 1.43632 D98 -2.70103 -0.00001 0.00000 -0.00338 -0.00342 -2.70445 D99 2.02352 0.00011 0.00000 0.00267 0.00267 2.02620 D100 0.91040 -0.00012 0.00000 -0.00581 -0.00583 0.90458 D101 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00030 D102 -0.40857 -0.00009 0.00000 -0.00199 -0.00199 -0.41056 D103 -2.33683 0.00003 0.00000 -0.00700 -0.00700 -2.34383 D104 1.38429 -0.00002 0.00000 0.00456 0.00455 1.38884 D105 0.35464 -0.00003 0.00000 0.00150 0.00151 0.35615 D106 -0.05363 -0.00012 0.00000 -0.00049 -0.00049 -0.05412 D107 -1.98188 0.00000 0.00000 -0.00550 -0.00550 -1.98739 D108 1.73923 -0.00005 0.00000 0.00605 0.00605 1.74528 D109 2.02099 0.00001 0.00000 -0.00064 -0.00064 2.02035 D110 1.61272 -0.00008 0.00000 -0.00263 -0.00263 1.61009 D111 -0.31553 0.00004 0.00000 -0.00764 -0.00764 -0.32318 D112 -2.87760 -0.00001 0.00000 0.00391 0.00391 -2.87369 D113 -0.77952 0.00022 0.00000 0.01208 0.01206 -0.76747 D114 -1.18779 0.00013 0.00000 0.01009 0.01006 -1.17773 D115 -3.11605 0.00025 0.00000 0.00508 0.00505 -3.11100 D116 0.60507 0.00020 0.00000 0.01664 0.01660 0.62167 D117 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D118 0.40847 0.00009 0.00000 0.00200 0.00200 0.41047 D119 -1.38444 0.00002 0.00000 -0.00451 -0.00451 -1.38895 D120 2.33672 -0.00003 0.00000 0.00704 0.00704 2.34377 D121 -0.35468 0.00003 0.00000 -0.00150 -0.00150 -0.35618 D122 0.05351 0.00012 0.00000 0.00051 0.00050 0.05402 D123 -1.73940 0.00005 0.00000 -0.00601 -0.00601 -1.74541 D124 1.98177 0.00000 0.00000 0.00554 0.00554 1.98731 D125 -2.02102 -0.00001 0.00000 0.00065 0.00065 -2.02037 D126 -1.61282 0.00008 0.00000 0.00265 0.00265 -1.61017 D127 2.87745 0.00001 0.00000 -0.00386 -0.00386 2.87359 D128 0.31543 -0.00004 0.00000 0.00769 0.00769 0.32312 D129 0.77950 -0.00022 0.00000 -0.01208 -0.01205 0.76746 D130 1.18770 -0.00013 0.00000 -0.01007 -0.01004 1.17765 D131 -0.60522 -0.00020 0.00000 -0.01659 -0.01656 -0.62177 D132 3.11595 -0.00025 0.00000 -0.00504 -0.00500 3.11095 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019701 0.001800 NO RMS Displacement 0.003938 0.001200 NO Predicted change in Energy=-8.238160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401690 0.000282 -0.306251 2 1 0 -1.768490 0.000353 -1.317791 3 6 0 -0.981572 -1.207433 0.236598 4 1 0 -1.302536 -2.124354 -0.225615 5 1 0 -0.851042 -1.280771 1.300534 6 6 0 -0.981102 1.207843 0.236588 7 1 0 -0.850554 1.281137 1.300527 8 1 0 -1.301752 2.124876 -0.225618 9 6 0 1.401112 -0.000287 0.306751 10 1 0 1.767019 -0.000383 1.318609 11 6 0 0.981115 -1.207706 -0.236766 12 1 0 1.301458 -2.124867 0.225409 13 1 0 0.851685 -1.280385 -1.300884 14 6 0 0.981631 1.207342 -0.236718 15 1 0 0.852325 1.280140 -1.300843 16 1 0 1.302344 2.124330 0.225542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 C 1.389157 2.119931 0.000000 4 H 2.128476 2.433997 1.075827 0.000000 5 H 2.127455 3.055914 1.074419 1.801279 0.000000 6 C 1.389162 2.119930 2.415276 3.379421 2.709631 7 H 2.127457 3.055912 2.709629 3.759091 2.561908 8 H 2.128472 2.433986 3.379415 4.249231 3.759084 9 C 2.869054 3.561673 2.671948 3.479194 2.774787 10 H 3.561023 4.410264 3.190999 4.039561 2.914441 11 C 2.672419 3.191919 2.018963 2.460778 2.392787 12 H 3.479357 4.040124 2.460495 2.642765 2.549833 13 H 2.776166 2.916486 2.393742 2.551305 3.109124 14 C 2.672461 3.191975 3.147909 4.039522 3.451455 15 H 2.776298 2.916644 3.451799 4.170146 4.028260 16 H 3.479394 4.040195 4.039435 5.004024 4.169819 6 7 8 9 10 6 C 0.000000 7 H 1.074421 0.000000 8 H 1.075826 1.801276 0.000000 9 C 2.671975 2.774823 3.479254 0.000000 10 H 3.191043 2.914500 4.039644 1.075986 0.000000 11 C 3.147894 3.451467 4.039519 1.389126 2.120016 12 H 4.039451 4.169880 5.004043 2.128471 2.434187 13 H 3.451696 4.028194 4.170047 2.127207 3.055812 14 C 2.018995 2.392795 2.460860 1.389133 2.120018 15 H 2.393820 3.109167 2.551418 2.127209 3.055803 16 H 2.460528 2.549811 2.642888 2.128461 2.434158 11 12 13 14 15 11 C 0.000000 12 H 1.075829 0.000000 13 H 1.074421 1.801392 0.000000 14 C 2.415048 3.379270 2.708897 0.000000 15 H 2.708916 3.758355 2.560525 1.074422 0.000000 16 H 3.379258 4.249197 3.758345 1.075829 1.801396 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 1.407430 0.000087 0.278426 2 1 0 1.794212 0.000101 1.282496 3 6 0 0.976473 -1.207568 -0.255993 4 1 0 1.306416 -2.124535 0.199761 5 1 0 0.824866 -1.280881 -1.317132 6 6 0 0.976324 1.207708 -0.255961 7 1 0 0.824718 1.281028 -1.317102 8 1 0 1.306195 2.124695 0.199803 9 6 0 -1.406974 -0.000106 -0.278889 10 1 0 -1.792869 -0.000145 -1.283294 11 6 0 -0.976444 -1.207585 0.256189 12 1 0 -1.306009 -2.124699 -0.199549 13 1 0 -0.825953 -1.280290 1.317531 14 6 0 -0.976641 1.207463 0.256163 15 1 0 -0.826253 1.280235 1.317516 16 1 0 -1.306333 2.124497 -0.199643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830317 4.0466872 2.4746303 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 231.8280816323 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) = -231.619291885 A.U. after 9 cycles Convg = 0.8205D-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 -0.001210377 0.000004973 -0.000464598 2 1 -0.000247693 -0.000000441 0.000112995 3 6 -0.000137659 0.000510094 0.000231386 4 1 0.000417458 -0.000221770 -0.000169882 5 1 0.000029552 0.000020329 -0.000103729 6 6 -0.000141025 -0.000515805 0.000232780 7 1 0.000030235 -0.000020652 -0.000104967 8 1 0.000421752 0.000223085 -0.000171772 9 6 0.001299241 0.000005012 0.000413141 10 1 0.000238174 -0.000000730 -0.000108655 11 6 0.000163852 0.000520690 -0.000201272 12 1 -0.000421022 -0.000222377 0.000157412 13 1 -0.000090846 -0.000008467 0.000108844 14 6 0.000167046 -0.000526721 -0.000197875 15 1 -0.000097002 0.000008926 0.000110114 16 1 -0.000421689 0.000223852 0.000156076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299241 RMS 0.000356998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213148 RMS 0.000082154 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 --- -0.02287 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03236 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06775 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12777 0.24733 0.24929 Eigenvalues --- 0.24969 0.26202 0.26943 0.27502 0.27953 Eigenvalues --- 0.28210 0.31690 0.32312 0.32465 0.33060 Eigenvalues --- 0.36484 0.36487 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 0.31402 -0.31392 0.23645 -0.23644 0.23554 R22 R16 R24 R21 R13 1 -0.23553 0.16358 -0.16356 -0.16079 0.16078 RFO step: Lambda0=1.541530271D-11 Lambda=-1.71190470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070414 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62513 -0.00004 0.00000 0.00031 0.00031 2.62544 R3 2.62514 -0.00004 0.00000 0.00031 0.00031 2.62544 R4 5.05014 0.00020 0.00000 0.00151 0.00151 5.05165 R5 5.24619 0.00004 0.00000 -0.00053 -0.00053 5.24566 R6 5.05022 0.00020 0.00000 0.00149 0.00149 5.05171 R7 5.24644 0.00004 0.00000 -0.00060 -0.00060 5.24585 R8 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R9 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R10 5.04925 0.00021 0.00000 0.00163 0.00163 5.05088 R11 3.81529 0.00007 0.00000 -0.00148 -0.00148 3.81381 R12 4.64966 -0.00005 0.00000 -0.00335 -0.00336 4.64631 R13 4.52352 -0.00009 0.00000 -0.00310 -0.00310 4.52041 R14 4.65020 -0.00005 0.00000 -0.00330 -0.00330 4.64689 R15 5.24359 0.00005 0.00000 -0.00014 -0.00014 5.24345 R16 4.52171 -0.00007 0.00000 -0.00276 -0.00276 4.51895 R17 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R18 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R19 5.04930 0.00021 0.00000 0.00162 0.00162 5.05092 R20 3.81535 0.00007 0.00000 -0.00150 -0.00150 3.81385 R21 4.52366 -0.00009 0.00000 -0.00316 -0.00316 4.52051 R22 4.64972 -0.00005 0.00000 -0.00337 -0.00337 4.64635 R23 5.24365 0.00005 0.00000 -0.00016 -0.00015 5.24350 R24 4.52173 -0.00007 0.00000 -0.00278 -0.00278 4.51895 R25 4.65035 -0.00005 0.00000 -0.00334 -0.00334 4.64701 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62507 -0.00004 0.00000 0.00031 0.00031 2.62538 R28 2.62508 -0.00004 0.00000 0.00031 0.00031 2.62539 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R31 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03020 R32 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 A1 2.06068 0.00008 0.00000 0.00047 0.00047 2.06115 A2 2.06067 0.00008 0.00000 0.00047 0.00047 2.06114 A3 1.90543 0.00007 0.00000 0.00087 0.00087 1.90630 A4 1.51067 0.00008 0.00000 0.00091 0.00091 1.51158 A5 1.90545 0.00007 0.00000 0.00087 0.00087 1.90632 A6 1.51071 0.00008 0.00000 0.00090 0.00090 1.51161 A7 2.10769 -0.00020 0.00000 -0.00149 -0.00149 2.10620 A8 1.68384 -0.00017 0.00000 -0.00158 -0.00158 1.68226 A9 1.87051 -0.00013 0.00000 -0.00149 -0.00149 1.86902 A10 1.68385 -0.00017 0.00000 -0.00158 -0.00158 1.68227 A11 1.87052 -0.00013 0.00000 -0.00149 -0.00149 1.86903 A12 0.93766 -0.00011 0.00000 -0.00059 -0.00059 0.93707 A13 1.04002 -0.00008 0.00000 -0.00042 -0.00043 1.03960 A14 1.04004 -0.00008 0.00000 -0.00043 -0.00043 1.03961 A15 0.95858 -0.00005 0.00000 -0.00028 -0.00028 0.95830 A16 2.07471 -0.00005 0.00000 0.00042 0.00042 2.07513 A17 2.07493 0.00007 0.00000 -0.00010 -0.00010 2.07483 A18 1.45773 0.00016 0.00000 0.00158 0.00158 1.45931 A19 2.21805 0.00013 0.00000 0.00184 0.00184 2.21989 A20 1.98615 0.00002 0.00000 0.00003 0.00002 1.98617 A21 2.29478 -0.00015 0.00000 -0.00151 -0.00151 2.29327 A22 1.52786 -0.00013 0.00000 -0.00195 -0.00195 1.52591 A23 1.49729 -0.00011 0.00000 -0.00104 -0.00104 1.49625 A24 1.43672 -0.00008 0.00000 -0.00065 -0.00065 1.43607 A25 2.14231 -0.00006 0.00000 -0.00040 -0.00041 2.14190 A26 0.85151 -0.00002 0.00000 0.00027 0.00027 0.85178 A27 0.86017 -0.00001 0.00000 0.00007 0.00006 0.86023 A28 0.75991 0.00003 0.00000 0.00055 0.00055 0.76046 A29 2.07492 0.00007 0.00000 -0.00010 -0.00010 2.07482 A30 2.07470 -0.00005 0.00000 0.00042 0.00042 2.07512 A31 1.45771 0.00017 0.00000 0.00159 0.00159 1.45929 A32 2.21806 0.00013 0.00000 0.00184 0.00184 2.21989 A33 1.98614 0.00002 0.00000 0.00003 0.00002 1.98616 A34 2.14226 -0.00006 0.00000 -0.00040 -0.00040 2.14186 A35 1.43667 -0.00008 0.00000 -0.00064 -0.00064 1.43603 A36 2.29484 -0.00015 0.00000 -0.00152 -0.00152 2.29332 A37 1.49733 -0.00011 0.00000 -0.00105 -0.00105 1.49628 A38 1.52796 -0.00013 0.00000 -0.00197 -0.00197 1.52598 A39 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86022 A40 0.85149 -0.00002 0.00000 0.00027 0.00027 0.85177 A41 0.75989 0.00003 0.00000 0.00056 0.00056 0.76045 A42 0.93794 -0.00011 0.00000 -0.00063 -0.00063 0.93730 A43 1.04075 -0.00010 0.00000 -0.00057 -0.00057 1.04017 A44 1.90488 0.00007 0.00000 0.00083 0.00083 1.90571 A45 1.68424 -0.00017 0.00000 -0.00164 -0.00164 1.68260 A46 1.04075 -0.00010 0.00000 -0.00057 -0.00057 1.04018 A47 0.95968 -0.00008 0.00000 -0.00053 -0.00053 0.95915 A48 1.50993 0.00009 0.00000 0.00089 0.00090 1.51083 A49 1.87150 -0.00015 0.00000 -0.00167 -0.00167 1.86983 A50 1.90490 0.00007 0.00000 0.00083 0.00083 1.90573 A51 1.68421 -0.00017 0.00000 -0.00163 -0.00163 1.68258 A52 1.50996 0.00009 0.00000 0.00089 0.00090 1.51085 A53 1.87149 -0.00015 0.00000 -0.00167 -0.00167 1.86982 A54 2.06087 0.00008 0.00000 0.00040 0.00040 2.06126 A55 2.06086 0.00008 0.00000 0.00040 0.00040 2.06126 A56 2.10743 -0.00020 0.00000 -0.00142 -0.00142 2.10602 A57 0.85137 -0.00002 0.00000 0.00028 0.00028 0.85165 A58 0.86030 -0.00002 0.00000 0.00002 0.00002 0.86032 A59 1.45741 0.00017 0.00000 0.00162 0.00163 1.45904 A60 2.29431 -0.00015 0.00000 -0.00152 -0.00152 2.29279 A61 0.75995 0.00003 0.00000 0.00053 0.00053 0.76048 A62 2.21754 0.00014 0.00000 0.00189 0.00189 2.21942 A63 1.52760 -0.00014 0.00000 -0.00198 -0.00198 1.52562 A64 1.43790 -0.00010 0.00000 -0.00087 -0.00087 1.43703 A65 1.49669 -0.00010 0.00000 -0.00100 -0.00100 1.49569 A66 2.14362 -0.00008 0.00000 -0.00065 -0.00065 2.14297 A67 2.07474 -0.00005 0.00000 0.00043 0.00043 2.07517 A68 2.07457 0.00010 0.00000 0.00003 0.00003 2.07460 A69 1.98633 0.00000 0.00000 -0.00003 -0.00003 1.98631 A70 0.86029 -0.00002 0.00000 0.00002 0.00002 0.86031 A71 0.85135 -0.00002 0.00000 0.00028 0.00028 0.85163 A72 1.45738 0.00017 0.00000 0.00163 0.00163 1.45902 A73 2.29430 -0.00015 0.00000 -0.00152 -0.00152 2.29278 A74 0.75993 0.00003 0.00000 0.00054 0.00054 0.76047 A75 2.14367 -0.00008 0.00000 -0.00067 -0.00067 2.14300 A76 1.49666 -0.00010 0.00000 -0.00099 -0.00099 1.49567 A77 2.21751 0.00014 0.00000 0.00190 0.00190 2.21941 A78 1.43794 -0.00010 0.00000 -0.00089 -0.00089 1.43705 A79 1.52765 -0.00014 0.00000 -0.00199 -0.00199 1.52566 A80 2.07456 0.00010 0.00000 0.00003 0.00003 2.07459 A81 2.07472 -0.00005 0.00000 0.00044 0.00044 2.07516 A82 1.98634 0.00000 0.00000 -0.00003 -0.00003 1.98631 D1 -0.32303 0.00010 0.00000 0.00076 0.00076 -0.32226 D2 -2.87374 0.00001 0.00000 0.00014 0.00014 -2.87360 D3 2.02127 0.00001 0.00000 0.00015 0.00015 2.02142 D4 1.61106 -0.00004 0.00000 -0.00019 -0.00019 1.61087 D5 -3.11042 0.00018 0.00000 0.00238 0.00238 -3.10805 D6 0.62205 0.00009 0.00000 0.00175 0.00175 0.62380 D7 -0.76612 0.00009 0.00000 0.00176 0.00176 -0.76436 D8 -1.17634 0.00004 0.00000 0.00142 0.00142 -1.17492 D9 -2.34403 0.00009 0.00000 0.00056 0.00056 -2.34346 D10 1.38845 0.00000 0.00000 -0.00006 -0.00006 1.38838 D11 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D12 -0.40994 -0.00005 0.00000 -0.00039 -0.00039 -0.41033 D13 -1.98751 0.00005 0.00000 0.00036 0.00036 -1.98715 D14 1.74496 -0.00005 0.00000 -0.00027 -0.00026 1.74470 D15 0.35679 -0.00005 0.00000 -0.00025 -0.00025 0.35654 D16 -0.05343 -0.00009 0.00000 -0.00059 -0.00059 -0.05402 D17 2.87373 -0.00001 0.00000 -0.00013 -0.00013 2.87360 D18 0.32307 -0.00010 0.00000 -0.00077 -0.00077 0.32230 D19 -2.02128 -0.00001 0.00000 -0.00015 -0.00015 -2.02143 D20 -1.61115 0.00004 0.00000 0.00020 0.00020 -1.61094 D21 -0.62206 -0.00009 0.00000 -0.00175 -0.00175 -0.62381 D22 3.11047 -0.00018 0.00000 -0.00239 -0.00239 3.10808 D23 0.76612 -0.00009 0.00000 -0.00176 -0.00176 0.76436 D24 1.17625 -0.00004 0.00000 -0.00141 -0.00141 1.17484 D25 -1.38847 0.00000 0.00000 0.00007 0.00007 -1.38841 D26 2.34405 -0.00009 0.00000 -0.00057 -0.00057 2.34348 D27 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00024 D28 0.40984 0.00005 0.00000 0.00040 0.00041 0.41024 D29 -1.74501 0.00005 0.00000 0.00027 0.00027 -1.74474 D30 1.98752 -0.00005 0.00000 -0.00037 -0.00037 1.98715 D31 -0.35683 0.00005 0.00000 0.00026 0.00026 -0.35658 D32 0.05330 0.00009 0.00000 0.00061 0.00061 0.05391 D33 -1.43575 0.00003 0.00000 0.00038 0.00038 -1.43536 D34 -2.46257 -0.00003 0.00000 -0.00023 -0.00023 -2.46279 D35 2.14279 0.00003 0.00000 -0.00003 -0.00003 2.14276 D36 -1.98979 0.00006 0.00000 0.00150 0.00149 -1.98829 D37 2.70522 -0.00001 0.00000 0.00031 0.00031 2.70554 D38 1.67840 -0.00007 0.00000 -0.00030 -0.00030 1.67810 D39 0.00057 0.00000 0.00000 -0.00010 -0.00010 0.00047 D40 2.15118 0.00003 0.00000 0.00142 0.00142 2.15261 D41 3.09958 0.00001 0.00000 0.00001 0.00001 3.09959 D42 2.07276 -0.00005 0.00000 -0.00060 -0.00060 2.07216 D43 0.39493 0.00002 0.00000 -0.00040 -0.00040 0.39453 D44 2.54554 0.00005 0.00000 0.00112 0.00112 2.54666 D45 -2.72503 0.00001 0.00000 0.00008 0.00008 -2.72495 D46 2.53134 -0.00004 0.00000 -0.00053 -0.00053 2.53081 D47 0.85351 0.00002 0.00000 -0.00033 -0.00034 0.85317 D48 3.00412 0.00005 0.00000 0.00119 0.00119 3.00531 D49 2.46255 0.00003 0.00000 0.00023 0.00023 2.46278 D50 1.43574 -0.00003 0.00000 -0.00038 -0.00038 1.43536 D51 -2.14275 -0.00003 0.00000 0.00003 0.00003 -2.14272 D52 1.98989 -0.00007 0.00000 -0.00151 -0.00151 1.98838 D53 -1.67841 0.00007 0.00000 0.00030 0.00030 -1.67811 D54 -2.70523 0.00001 0.00000 -0.00031 -0.00031 -2.70554 D55 -0.00053 0.00000 0.00000 0.00010 0.00010 -0.00043 D56 -2.15107 -0.00003 0.00000 -0.00145 -0.00145 -2.15252 D57 -2.07282 0.00005 0.00000 0.00060 0.00060 -2.07221 D58 -3.09963 -0.00001 0.00000 -0.00001 -0.00001 -3.09964 D59 -0.39493 -0.00002 0.00000 0.00040 0.00040 -0.39453 D60 -2.54547 -0.00005 0.00000 -0.00114 -0.00114 -2.54661 D61 -2.53141 0.00004 0.00000 0.00054 0.00054 -2.53087 D62 2.72497 -0.00001 0.00000 -0.00007 -0.00007 2.72489 D63 -0.85352 -0.00002 0.00000 0.00034 0.00034 -0.85318 D64 -3.00406 -0.00005 0.00000 -0.00121 -0.00121 -3.00527 D65 0.39429 0.00002 0.00000 -0.00029 -0.00029 0.39400 D66 0.85279 0.00003 0.00000 -0.00019 -0.00019 0.85260 D67 2.14189 0.00004 0.00000 0.00006 0.00005 2.14194 D68 -0.00053 0.00000 0.00000 0.00010 0.00010 -0.00043 D69 2.54537 0.00005 0.00000 0.00118 0.00118 2.54655 D70 3.00388 0.00005 0.00000 0.00128 0.00128 3.00515 D71 -1.99021 0.00006 0.00000 0.00152 0.00152 -1.98869 D72 2.15056 0.00003 0.00000 0.00157 0.00157 2.15212 D73 3.09923 0.00001 0.00000 0.00011 0.00011 3.09933 D74 -2.72545 0.00002 0.00000 0.00020 0.00020 -2.72525 D75 -1.43635 0.00003 0.00000 0.00045 0.00045 -1.43591 D76 2.70441 -0.00001 0.00000 0.00049 0.00049 2.70491 D77 2.07247 -0.00004 0.00000 -0.00051 -0.00051 2.07196 D78 2.53097 -0.00004 0.00000 -0.00041 -0.00041 2.53056 D79 -2.46311 -0.00003 0.00000 -0.00017 -0.00017 -2.46328 D80 1.67766 -0.00006 0.00000 -0.00013 -0.00012 1.67753 D81 -2.02626 -0.00007 0.00000 -0.00092 -0.00092 -2.02719 D82 -0.90452 0.00004 0.00000 0.00058 0.00058 -0.90394 D83 -0.39428 -0.00002 0.00000 0.00029 0.00029 -0.39400 D84 -0.85279 -0.00003 0.00000 0.00019 0.00019 -0.85260 D85 -2.14185 -0.00004 0.00000 -0.00005 -0.00005 -2.14190 D86 0.00057 0.00000 0.00000 -0.00010 -0.00010 0.00047 D87 -2.54536 -0.00005 0.00000 -0.00119 -0.00119 -2.54654 D88 -3.00387 -0.00006 0.00000 -0.00128 -0.00128 -3.00515 D89 1.99027 -0.00007 0.00000 -0.00153 -0.00152 1.98874 D90 -2.15050 -0.00003 0.00000 -0.00157 -0.00157 -2.15207 D91 -2.07256 0.00004 0.00000 0.00052 0.00052 -2.07203 D92 -2.53107 0.00004 0.00000 0.00043 0.00043 -2.53064 D93 2.46307 0.00003 0.00000 0.00018 0.00018 2.46325 D94 -1.67770 0.00006 0.00000 0.00014 0.00014 -1.67756 D95 -3.09931 -0.00001 0.00000 -0.00010 -0.00010 -3.09940 D96 2.72537 -0.00002 0.00000 -0.00019 -0.00019 2.72518 D97 1.43632 -0.00003 0.00000 -0.00044 -0.00044 1.43588 D98 -2.70445 0.00001 0.00000 -0.00048 -0.00048 -2.70493 D99 2.02620 0.00007 0.00000 0.00093 0.00093 2.02713 D100 0.90458 -0.00004 0.00000 -0.00058 -0.00058 0.90399 D101 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00024 D102 -0.41056 -0.00005 0.00000 -0.00029 -0.00029 -0.41085 D103 -2.34383 0.00009 0.00000 0.00065 0.00065 -2.34318 D104 1.38884 0.00000 0.00000 -0.00013 -0.00013 1.38871 D105 0.35615 -0.00004 0.00000 -0.00012 -0.00012 0.35603 D106 -0.05412 -0.00009 0.00000 -0.00046 -0.00046 -0.05457 D107 -1.98739 0.00005 0.00000 0.00048 0.00048 -1.98691 D108 1.74528 -0.00005 0.00000 -0.00030 -0.00030 1.74498 D109 2.02035 0.00000 0.00000 0.00015 0.00015 2.02050 D110 1.61009 -0.00004 0.00000 -0.00019 -0.00019 1.60990 D111 -0.32318 0.00010 0.00000 0.00074 0.00074 -0.32243 D112 -2.87369 0.00000 0.00000 -0.00003 -0.00003 -2.87373 D113 -0.76747 0.00009 0.00000 0.00199 0.00199 -0.76548 D114 -1.17773 0.00005 0.00000 0.00165 0.00165 -1.17608 D115 -3.11100 0.00019 0.00000 0.00258 0.00258 -3.10842 D116 0.62167 0.00009 0.00000 0.00181 0.00180 0.62348 D117 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D118 0.41047 0.00005 0.00000 0.00030 0.00030 0.41077 D119 -1.38895 0.00000 0.00000 0.00016 0.00016 -1.38880 D120 2.34377 -0.00009 0.00000 -0.00063 -0.00063 2.34313 D121 -0.35618 0.00004 0.00000 0.00012 0.00012 -0.35606 D122 0.05402 0.00009 0.00000 0.00047 0.00047 0.05448 D123 -1.74541 0.00005 0.00000 0.00033 0.00033 -1.74508 D124 1.98731 -0.00005 0.00000 -0.00046 -0.00046 1.98685 D125 -2.02037 0.00000 0.00000 -0.00014 -0.00014 -2.02051 D126 -1.61017 0.00004 0.00000 0.00020 0.00020 -1.60997 D127 2.87359 0.00000 0.00000 0.00006 0.00006 2.87365 D128 0.32312 -0.00009 0.00000 -0.00073 -0.00073 0.32240 D129 0.76746 -0.00009 0.00000 -0.00199 -0.00199 0.76547 D130 1.17765 -0.00005 0.00000 -0.00164 -0.00164 1.17602 D131 -0.62177 -0.00009 0.00000 -0.00178 -0.00178 -0.62355 D132 3.11095 -0.00019 0.00000 -0.00257 -0.00257 3.10838 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003692 0.001800 NO RMS Displacement 0.000704 0.001200 YES Predicted change in Energy=-8.552348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402988 0.000285 -0.306748 2 1 0 -1.770309 0.000355 -1.318065 3 6 0 -0.981269 -1.207064 0.236095 4 1 0 -1.300655 -2.124659 -0.226034 5 1 0 -0.850349 -1.280088 1.299919 6 6 0 -0.980796 1.207475 0.236089 7 1 0 -0.849853 1.280450 1.299916 8 1 0 -1.299854 2.125186 -0.226033 9 6 0 1.402542 -0.000286 0.307134 10 1 0 1.768973 -0.000385 1.318769 11 6 0 0.980856 -1.207364 -0.236259 12 1 0 1.299577 -2.125181 0.225890 13 1 0 0.850823 -1.279905 -1.300225 14 6 0 0.981364 1.206997 -0.236209 15 1 0 0.851430 1.279650 -1.300179 16 1 0 1.300456 2.124649 0.226012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075958 0.000000 3 C 1.389323 2.120343 0.000000 4 H 2.128937 2.434911 1.075895 0.000000 5 H 2.127474 3.056092 1.074335 1.801280 0.000000 6 C 1.389326 2.120345 2.414539 3.379198 2.708638 7 H 2.127475 3.056093 2.708637 3.758526 2.560538 8 H 2.128933 2.434906 3.379194 4.249845 3.758520 9 C 2.871907 3.564864 2.672810 3.479152 2.774713 10 H 3.564217 4.413548 3.192505 4.039997 2.915277 11 C 2.673218 3.193399 2.018180 2.459030 2.391327 12 H 3.479248 4.040532 2.458720 2.639212 2.547529 13 H 2.775886 2.917142 2.392100 2.548794 3.107207 14 C 2.673250 3.193447 3.146854 4.038273 3.449703 15 H 2.775983 2.917264 3.450025 4.168282 4.026018 16 H 3.479277 4.040593 4.038154 5.002674 4.167910 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 H 1.075894 1.801277 0.000000 9 C 2.672832 2.774741 3.479201 0.000000 10 H 3.192546 2.915329 4.040069 1.075954 0.000000 11 C 3.146845 3.449717 4.038270 1.389292 2.120386 12 H 4.038168 4.167962 5.002689 2.128939 2.435052 13 H 3.449948 4.025972 4.168205 2.127303 3.056027 14 C 2.018202 2.391324 2.459091 1.389296 2.120390 15 H 2.392149 3.107226 2.548870 2.127303 3.056021 16 H 2.458743 2.547503 2.639309 2.128932 2.435035 11 12 13 14 15 11 C 0.000000 12 H 1.075897 0.000000 13 H 1.074334 1.801360 0.000000 14 C 2.414360 3.379083 2.708108 0.000000 15 H 2.708120 3.758005 2.559555 1.074334 0.000000 16 H 3.379075 4.249831 3.757999 1.075897 1.801363 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 -1.408974 0.000050 -0.277812 2 1 0 -1.797037 0.000052 -1.281352 3 6 0 -0.975974 -1.207226 0.256241 4 1 0 -1.304660 -2.124876 -0.199209 5 1 0 -0.823168 -1.280219 1.317145 6 6 0 -0.975888 1.207313 0.256211 7 1 0 -0.823084 1.280319 1.317116 8 1 0 -1.304540 2.124968 -0.199251 9 6 0 1.408600 -0.000065 0.278180 10 1 0 1.795781 -0.000096 1.282057 11 6 0 0.976010 -1.207216 -0.256409 12 1 0 1.304326 -2.124978 0.199086 13 1 0 0.824111 -1.279788 -1.317471 14 6 0 0.976132 1.207145 -0.256384 15 1 0 0.824308 1.279767 -1.317454 16 1 0 1.304525 2.124853 0.199164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852145 4.0452744 2.4744830 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 231.8302956966 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) = -231.619306157 A.U. after 13 cycles Convg = 0.1859D-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 -0.000710032 0.000002916 -0.000322069 2 1 -0.000226803 -0.000000058 0.000101057 3 6 -0.000200395 0.000411287 0.000185210 4 1 0.000320663 -0.000160446 -0.000116515 5 1 -0.000030698 0.000014332 -0.000038714 6 6 -0.000202909 -0.000414953 0.000186817 7 1 -0.000030703 -0.000014671 -0.000039323 8 1 0.000324118 0.000161332 -0.000117953 9 6 0.000779978 0.000003066 0.000283358 10 1 0.000226212 -0.000000255 -0.000098939 11 6 0.000209694 0.000409530 -0.000159382 12 1 -0.000317819 -0.000159064 0.000106318 13 1 -0.000015428 -0.000003970 0.000040895 14 6 0.000212080 -0.000413530 -0.000157680 15 1 -0.000019533 0.000004397 0.000041519 16 1 -0.000318424 0.000160088 0.000105402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779978 RMS 0.000248381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138717 RMS 0.000058224 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 --- -0.02285 0.01504 0.01738 0.01892 0.02044 Eigenvalues --- 0.02392 0.02658 0.03251 0.03704 0.04011 Eigenvalues --- 0.04066 0.04158 0.04203 0.04483 0.04955 Eigenvalues --- 0.04964 0.05182 0.05357 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10060 Eigenvalues --- 0.10353 0.10545 0.11540 0.24742 0.24933 Eigenvalues --- 0.24976 0.25988 0.26948 0.27512 0.27782 Eigenvalues --- 0.28211 0.31683 0.32316 0.32450 0.33060 Eigenvalues --- 0.36484 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 0.31433 -0.31372 0.23661 -0.23612 0.23570 R22 R16 R24 R13 R21 1 -0.23520 0.16378 -0.16329 0.16098 -0.16050 RFO step: Lambda0=1.222859834D-11 Lambda=-2.61744664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147572 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R2 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62566 R3 2.62544 -0.00006 0.00000 0.00022 0.00022 2.62566 R4 5.05165 0.00013 0.00000 0.00417 0.00417 5.05582 R5 5.24566 0.00003 0.00000 0.00015 0.00015 5.24582 R6 5.05171 0.00013 0.00000 0.00413 0.00413 5.05584 R7 5.24585 0.00003 0.00000 0.00000 0.00000 5.24585 R8 2.03315 0.00007 0.00000 0.00017 0.00017 2.03331 R9 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R10 5.05088 0.00014 0.00000 0.00449 0.00450 5.05538 R11 3.81381 0.00007 0.00000 -0.00071 -0.00071 3.81309 R12 4.64631 -0.00003 0.00000 -0.00586 -0.00587 4.64044 R13 4.52041 -0.00003 0.00000 -0.00397 -0.00398 4.51644 R14 4.64689 -0.00003 0.00000 -0.00587 -0.00587 4.64102 R15 5.24345 0.00004 0.00000 0.00125 0.00125 5.24470 R16 4.51895 -0.00002 0.00000 -0.00313 -0.00314 4.51582 R17 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02999 R18 2.03315 0.00008 0.00000 0.00017 0.00017 2.03331 R19 5.05092 0.00014 0.00000 0.00447 0.00448 5.05540 R20 3.81385 0.00007 0.00000 -0.00075 -0.00075 3.81310 R21 4.52051 -0.00003 0.00000 -0.00408 -0.00409 4.51642 R22 4.64635 -0.00003 0.00000 -0.00590 -0.00590 4.64045 R23 5.24350 0.00004 0.00000 0.00122 0.00122 5.24472 R24 4.51895 -0.00002 0.00000 -0.00316 -0.00317 4.51578 R25 4.64701 -0.00003 0.00000 -0.00595 -0.00596 4.64105 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62538 -0.00006 0.00000 0.00024 0.00024 2.62562 R28 2.62539 -0.00006 0.00000 0.00023 0.00023 2.62562 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00023 -0.00023 2.02997 R31 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R32 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 A1 2.06115 0.00006 0.00000 0.00111 0.00111 2.06226 A2 2.06114 0.00006 0.00000 0.00112 0.00112 2.06227 A3 1.90630 0.00005 0.00000 0.00216 0.00216 1.90847 A4 1.51158 0.00006 0.00000 0.00231 0.00231 1.51389 A5 1.90632 0.00005 0.00000 0.00216 0.00216 1.90849 A6 1.51161 0.00006 0.00000 0.00230 0.00230 1.51391 A7 2.10620 -0.00013 0.00000 -0.00295 -0.00295 2.10325 A8 1.68226 -0.00011 0.00000 -0.00308 -0.00309 1.67917 A9 1.86902 -0.00009 0.00000 -0.00293 -0.00294 1.86608 A10 1.68227 -0.00011 0.00000 -0.00309 -0.00309 1.67918 A11 1.86903 -0.00009 0.00000 -0.00294 -0.00294 1.86608 A12 0.93707 -0.00009 0.00000 -0.00153 -0.00153 0.93554 A13 1.03960 -0.00007 0.00000 -0.00126 -0.00127 1.03833 A14 1.03961 -0.00007 0.00000 -0.00127 -0.00127 1.03834 A15 0.95830 -0.00005 0.00000 -0.00103 -0.00103 0.95727 A16 2.07513 -0.00003 0.00000 0.00131 0.00131 2.07644 A17 2.07483 0.00005 0.00000 -0.00020 -0.00020 2.07462 A18 1.45931 0.00011 0.00000 0.00309 0.00310 1.46241 A19 2.21989 0.00009 0.00000 0.00337 0.00337 2.22326 A20 1.98617 0.00001 0.00000 0.00004 0.00003 1.98620 A21 2.29327 -0.00012 0.00000 -0.00397 -0.00398 2.28930 A22 1.52591 -0.00010 0.00000 -0.00473 -0.00473 1.52118 A23 1.49625 -0.00008 0.00000 -0.00251 -0.00251 1.49374 A24 1.43607 -0.00005 0.00000 -0.00099 -0.00099 1.43508 A25 2.14190 -0.00004 0.00000 -0.00083 -0.00083 2.14107 A26 0.85178 -0.00002 0.00000 0.00036 0.00036 0.85214 A27 0.86023 -0.00001 0.00000 -0.00026 -0.00026 0.85997 A28 0.76046 0.00001 0.00000 0.00086 0.00086 0.76132 A29 2.07482 0.00005 0.00000 -0.00019 -0.00020 2.07463 A30 2.07512 -0.00003 0.00000 0.00131 0.00132 2.07644 A31 1.45929 0.00012 0.00000 0.00310 0.00310 1.46240 A32 2.21989 0.00009 0.00000 0.00337 0.00337 2.22326 A33 1.98616 0.00001 0.00000 0.00004 0.00004 1.98620 A34 2.14186 -0.00004 0.00000 -0.00081 -0.00082 2.14104 A35 1.43603 -0.00005 0.00000 -0.00098 -0.00098 1.43505 A36 2.29332 -0.00012 0.00000 -0.00401 -0.00401 2.28931 A37 1.49628 -0.00008 0.00000 -0.00254 -0.00254 1.49375 A38 1.52598 -0.00010 0.00000 -0.00477 -0.00478 1.52120 A39 0.86022 -0.00001 0.00000 -0.00025 -0.00026 0.85997 A40 0.85177 -0.00002 0.00000 0.00036 0.00036 0.85213 A41 0.76045 0.00001 0.00000 0.00087 0.00087 0.76132 A42 0.93730 -0.00009 0.00000 -0.00166 -0.00167 0.93564 A43 1.04017 -0.00008 0.00000 -0.00163 -0.00163 1.03855 A44 1.90571 0.00005 0.00000 0.00212 0.00213 1.90784 A45 1.68260 -0.00012 0.00000 -0.00324 -0.00324 1.67937 A46 1.04018 -0.00008 0.00000 -0.00163 -0.00163 1.03854 A47 0.95915 -0.00007 0.00000 -0.00160 -0.00160 0.95755 A48 1.51083 0.00006 0.00000 0.00235 0.00235 1.51318 A49 1.86983 -0.00010 0.00000 -0.00340 -0.00340 1.86643 A50 1.90573 0.00005 0.00000 0.00212 0.00212 1.90786 A51 1.68258 -0.00012 0.00000 -0.00322 -0.00322 1.67936 A52 1.51085 0.00006 0.00000 0.00234 0.00235 1.51320 A53 1.86982 -0.00010 0.00000 -0.00338 -0.00339 1.86643 A54 2.06126 0.00006 0.00000 0.00092 0.00092 2.06219 A55 2.06126 0.00006 0.00000 0.00093 0.00093 2.06220 A56 2.10602 -0.00014 0.00000 -0.00273 -0.00274 2.10328 A57 0.85165 -0.00002 0.00000 0.00039 0.00039 0.85204 A58 0.86032 -0.00002 0.00000 -0.00033 -0.00034 0.85998 A59 1.45904 0.00012 0.00000 0.00321 0.00321 1.46225 A60 2.29279 -0.00012 0.00000 -0.00391 -0.00392 2.28887 A61 0.76048 0.00001 0.00000 0.00081 0.00081 0.76129 A62 2.21942 0.00009 0.00000 0.00353 0.00353 2.22296 A63 1.52562 -0.00010 0.00000 -0.00472 -0.00473 1.52090 A64 1.43703 -0.00006 0.00000 -0.00151 -0.00151 1.43552 A65 1.49569 -0.00007 0.00000 -0.00238 -0.00238 1.49331 A66 2.14297 -0.00005 0.00000 -0.00143 -0.00144 2.14153 A67 2.07517 -0.00003 0.00000 0.00131 0.00132 2.07649 A68 2.07460 0.00007 0.00000 -0.00001 -0.00001 2.07459 A69 1.98631 0.00000 0.00000 0.00002 0.00001 1.98631 A70 0.86031 -0.00002 0.00000 -0.00033 -0.00033 0.85998 A71 0.85163 -0.00002 0.00000 0.00040 0.00040 0.85203 A72 1.45902 0.00012 0.00000 0.00323 0.00323 1.46224 A73 2.29278 -0.00012 0.00000 -0.00391 -0.00391 2.28887 A74 0.76047 0.00002 0.00000 0.00082 0.00082 0.76129 A75 2.14300 -0.00005 0.00000 -0.00148 -0.00148 2.14152 A76 1.49567 -0.00007 0.00000 -0.00237 -0.00237 1.49330 A77 2.21941 0.00009 0.00000 0.00355 0.00355 2.22296 A78 1.43705 -0.00006 0.00000 -0.00155 -0.00154 1.43550 A79 1.52566 -0.00010 0.00000 -0.00474 -0.00475 1.52092 A80 2.07459 0.00007 0.00000 -0.00001 -0.00001 2.07458 A81 2.07516 -0.00003 0.00000 0.00132 0.00133 2.07649 A82 1.98631 0.00000 0.00000 0.00002 0.00001 1.98632 D1 -0.32226 0.00009 0.00000 0.00310 0.00310 -0.31917 D2 -2.87360 0.00002 0.00000 0.00101 0.00101 -2.87259 D3 2.02142 0.00001 0.00000 0.00086 0.00087 2.02229 D4 1.61087 -0.00002 0.00000 0.00015 0.00015 1.61101 D5 -3.10805 0.00013 0.00000 0.00509 0.00509 -3.10296 D6 0.62380 0.00006 0.00000 0.00301 0.00300 0.62680 D7 -0.76436 0.00005 0.00000 0.00286 0.00285 -0.76151 D8 -1.17492 0.00002 0.00000 0.00214 0.00213 -1.17278 D9 -2.34346 0.00008 0.00000 0.00209 0.00209 -2.34138 D10 1.38838 0.00001 0.00000 0.00000 0.00000 1.38839 D11 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D12 -0.41033 -0.00003 0.00000 -0.00086 -0.00087 -0.41120 D13 -1.98715 0.00004 0.00000 0.00163 0.00163 -1.98552 D14 1.74470 -0.00002 0.00000 -0.00046 -0.00046 1.74424 D15 0.35654 -0.00003 0.00000 -0.00061 -0.00061 0.35593 D16 -0.05402 -0.00006 0.00000 -0.00133 -0.00133 -0.05534 D17 2.87360 -0.00002 0.00000 -0.00100 -0.00100 2.87259 D18 0.32230 -0.00009 0.00000 -0.00313 -0.00313 0.31917 D19 -2.02143 -0.00001 0.00000 -0.00086 -0.00086 -2.02229 D20 -1.61094 0.00002 0.00000 -0.00011 -0.00011 -1.61105 D21 -0.62381 -0.00006 0.00000 -0.00300 -0.00299 -0.62680 D22 3.10808 -0.00013 0.00000 -0.00512 -0.00512 3.10296 D23 0.76436 -0.00005 0.00000 -0.00285 -0.00285 0.76151 D24 1.17484 -0.00002 0.00000 -0.00210 -0.00210 1.17274 D25 -1.38841 -0.00001 0.00000 0.00001 0.00001 -1.38840 D26 2.34348 -0.00008 0.00000 -0.00211 -0.00211 2.34137 D27 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D28 0.41024 0.00003 0.00000 0.00090 0.00091 0.41115 D29 -1.74474 0.00002 0.00000 0.00048 0.00048 -1.74426 D30 1.98715 -0.00005 0.00000 -0.00164 -0.00164 1.98551 D31 -0.35658 0.00003 0.00000 0.00063 0.00062 -0.35595 D32 0.05391 0.00006 0.00000 0.00138 0.00138 0.05529 D33 -1.43536 0.00002 0.00000 0.00087 0.00087 -1.43450 D34 -2.46279 -0.00002 0.00000 -0.00026 -0.00026 -2.46305 D35 2.14276 0.00003 0.00000 0.00023 0.00022 2.14298 D36 -1.98829 0.00005 0.00000 0.00347 0.00346 -1.98483 D37 2.70554 -0.00001 0.00000 0.00034 0.00035 2.70588 D38 1.67810 -0.00005 0.00000 -0.00078 -0.00078 1.67733 D39 0.00047 0.00000 0.00000 -0.00030 -0.00030 0.00017 D40 2.15261 0.00002 0.00000 0.00294 0.00294 2.15555 D41 3.09959 0.00001 0.00000 -0.00004 -0.00004 3.09955 D42 2.07216 -0.00003 0.00000 -0.00116 -0.00116 2.07100 D43 0.39453 0.00002 0.00000 -0.00068 -0.00068 0.39385 D44 2.54666 0.00004 0.00000 0.00256 0.00256 2.54922 D45 -2.72495 0.00002 0.00000 0.00014 0.00015 -2.72480 D46 2.53081 -0.00002 0.00000 -0.00098 -0.00098 2.52983 D47 0.85317 0.00002 0.00000 -0.00050 -0.00050 0.85267 D48 3.00531 0.00005 0.00000 0.00275 0.00274 3.00805 D49 2.46278 0.00002 0.00000 0.00027 0.00027 2.46305 D50 1.43536 -0.00002 0.00000 -0.00086 -0.00086 1.43449 D51 -2.14272 -0.00003 0.00000 -0.00023 -0.00023 -2.14295 D52 1.98838 -0.00005 0.00000 -0.00352 -0.00351 1.98487 D53 -1.67811 0.00005 0.00000 0.00078 0.00078 -1.67733 D54 -2.70554 0.00001 0.00000 -0.00035 -0.00035 -2.70589 D55 -0.00043 0.00000 0.00000 0.00028 0.00028 -0.00014 D56 -2.15252 -0.00002 0.00000 -0.00300 -0.00300 -2.15551 D57 -2.07221 0.00003 0.00000 0.00117 0.00118 -2.07104 D58 -3.09964 -0.00001 0.00000 0.00005 0.00005 -3.09959 D59 -0.39453 -0.00002 0.00000 0.00068 0.00068 -0.39385 D60 -2.54661 -0.00004 0.00000 -0.00261 -0.00260 -2.54922 D61 -2.53087 0.00002 0.00000 0.00100 0.00100 -2.52987 D62 2.72489 -0.00002 0.00000 -0.00013 -0.00013 2.72476 D63 -0.85318 -0.00002 0.00000 0.00050 0.00050 -0.85268 D64 -3.00527 -0.00005 0.00000 -0.00278 -0.00278 -3.00805 D65 0.39400 0.00002 0.00000 -0.00034 -0.00034 0.39366 D66 0.85260 0.00003 0.00000 -0.00010 -0.00010 0.85250 D67 2.14194 0.00003 0.00000 0.00051 0.00051 2.14246 D68 -0.00043 0.00000 0.00000 0.00028 0.00028 -0.00014 D69 2.54655 0.00004 0.00000 0.00277 0.00276 2.54931 D70 3.00515 0.00005 0.00000 0.00300 0.00300 3.00815 D71 -1.98869 0.00005 0.00000 0.00362 0.00361 -1.98508 D72 2.15212 0.00002 0.00000 0.00339 0.00338 2.15551 D73 3.09933 0.00001 0.00000 0.00023 0.00023 3.09957 D74 -2.72525 0.00002 0.00000 0.00047 0.00047 -2.72478 D75 -1.43591 0.00002 0.00000 0.00108 0.00108 -1.43482 D76 2.70491 -0.00001 0.00000 0.00085 0.00086 2.70576 D77 2.07196 -0.00003 0.00000 -0.00095 -0.00095 2.07101 D78 2.53056 -0.00002 0.00000 -0.00071 -0.00071 2.52985 D79 -2.46328 -0.00002 0.00000 -0.00010 -0.00010 -2.46338 D80 1.67753 -0.00004 0.00000 -0.00033 -0.00032 1.67721 D81 -2.02719 -0.00005 0.00000 -0.00193 -0.00193 -2.02912 D82 -0.90394 0.00003 0.00000 0.00108 0.00108 -0.90286 D83 -0.39400 -0.00002 0.00000 0.00034 0.00034 -0.39366 D84 -0.85260 -0.00003 0.00000 0.00010 0.00010 -0.85251 D85 -2.14190 -0.00003 0.00000 -0.00052 -0.00052 -2.14242 D86 0.00047 0.00000 0.00000 -0.00030 -0.00030 0.00017 D87 -2.54654 -0.00004 0.00000 -0.00277 -0.00276 -2.54930 D88 -3.00515 -0.00005 0.00000 -0.00301 -0.00300 -3.00815 D89 1.98874 -0.00005 0.00000 -0.00362 -0.00362 1.98512 D90 -2.15207 -0.00002 0.00000 -0.00340 -0.00340 -2.15547 D91 -2.07203 0.00003 0.00000 0.00099 0.00099 -2.07105 D92 -2.53064 0.00002 0.00000 0.00075 0.00075 -2.52989 D93 2.46325 0.00002 0.00000 0.00013 0.00013 2.46338 D94 -1.67756 0.00004 0.00000 0.00035 0.00035 -1.67721 D95 -3.09940 -0.00001 0.00000 -0.00020 -0.00020 -3.09961 D96 2.72518 -0.00002 0.00000 -0.00044 -0.00044 2.72474 D97 1.43588 -0.00002 0.00000 -0.00106 -0.00106 1.43482 D98 -2.70493 0.00001 0.00000 -0.00083 -0.00084 -2.70577 D99 2.02713 0.00005 0.00000 0.00196 0.00196 2.02909 D100 0.90399 -0.00003 0.00000 -0.00110 -0.00110 0.90289 D101 -0.00024 0.00000 0.00000 0.00015 0.00015 -0.00009 D102 -0.41085 -0.00003 0.00000 -0.00056 -0.00056 -0.41141 D103 -2.34318 0.00007 0.00000 0.00224 0.00224 -2.34094 D104 1.38871 0.00001 0.00000 -0.00015 -0.00015 1.38856 D105 0.35603 -0.00003 0.00000 -0.00025 -0.00024 0.35579 D106 -0.05457 -0.00006 0.00000 -0.00096 -0.00096 -0.05553 D107 -1.98691 0.00004 0.00000 0.00184 0.00184 -1.98507 D108 1.74498 -0.00002 0.00000 -0.00055 -0.00055 1.74444 D109 2.02050 0.00001 0.00000 0.00096 0.00096 2.02146 D110 1.60990 -0.00002 0.00000 0.00024 0.00024 1.61014 D111 -0.32243 0.00008 0.00000 0.00305 0.00304 -0.31939 D112 -2.87373 0.00002 0.00000 0.00066 0.00066 -2.87307 D113 -0.76548 0.00006 0.00000 0.00350 0.00350 -0.76198 D114 -1.17608 0.00002 0.00000 0.00278 0.00278 -1.17330 D115 -3.10842 0.00013 0.00000 0.00559 0.00558 -3.10284 D116 0.62348 0.00006 0.00000 0.00320 0.00319 0.62667 D117 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D118 0.41077 0.00003 0.00000 0.00059 0.00059 0.41136 D119 -1.38880 -0.00001 0.00000 0.00021 0.00021 -1.38858 D120 2.34313 -0.00007 0.00000 -0.00221 -0.00221 2.34092 D121 -0.35606 0.00003 0.00000 0.00026 0.00025 -0.35581 D122 0.05448 0.00006 0.00000 0.00099 0.00099 0.05547 D123 -1.74508 0.00002 0.00000 0.00062 0.00062 -1.74447 D124 1.98685 -0.00004 0.00000 -0.00181 -0.00181 1.98504 D125 -2.02051 -0.00001 0.00000 -0.00095 -0.00095 -2.02147 D126 -1.60997 0.00002 0.00000 -0.00021 -0.00021 -1.61018 D127 2.87365 -0.00001 0.00000 -0.00059 -0.00059 2.87306 D128 0.32240 -0.00008 0.00000 -0.00302 -0.00301 0.31938 D129 0.76547 -0.00006 0.00000 -0.00350 -0.00349 0.76198 D130 1.17602 -0.00002 0.00000 -0.00276 -0.00275 1.17326 D131 -0.62355 -0.00006 0.00000 -0.00313 -0.00313 -0.62668 D132 3.10838 -0.00013 0.00000 -0.00556 -0.00555 3.10283 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008930 0.001800 NO RMS Displacement 0.001477 0.001200 NO Predicted change in Energy=-1.309081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405768 0.000292 -0.307765 2 1 0 -1.774620 0.000366 -1.318443 3 6 0 -0.981253 -1.206149 0.235219 4 1 0 -1.296665 -2.125292 -0.226768 5 1 0 -0.849761 -1.278424 1.298911 6 6 0 -0.980773 1.206559 0.235228 7 1 0 -0.849249 1.278775 1.298921 8 1 0 -1.295825 2.125829 -0.226751 9 6 0 1.405640 -0.000284 0.307833 10 1 0 1.773699 -0.000385 1.318802 11 6 0 0.980911 -1.206532 -0.235358 12 1 0 1.295622 -2.125828 0.226800 13 1 0 0.849786 -1.278667 -1.299094 14 6 0 0.981404 1.206160 -0.235308 15 1 0 0.850317 1.278387 -1.299042 16 1 0 1.296485 2.125308 0.226889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.389441 2.121079 0.000000 4 H 2.129923 2.436928 1.075984 0.000000 5 H 2.127362 3.056340 1.074223 1.801279 0.000000 6 C 1.389440 2.121082 2.412708 3.378529 2.706238 7 H 2.127363 3.056343 2.706240 3.757071 2.557199 8 H 2.129920 2.436930 3.378528 4.251121 3.757068 9 C 2.878016 3.571950 2.675190 3.479068 2.775376 10 H 3.571377 4.421044 3.196526 4.041182 2.918273 11 C 2.675426 3.197285 2.017803 2.455921 2.389667 12 H 3.479031 4.041641 2.455614 2.631668 2.543656 13 H 2.775967 2.919556 2.389995 2.544388 3.104527 14 C 2.675436 3.197310 3.145258 4.035870 3.446759 15 H 2.775982 2.919590 3.446958 4.164653 4.022053 16 H 3.479041 4.041673 4.035686 4.999784 4.164252 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.075984 1.801278 0.000000 9 C 2.675202 2.775387 3.479087 0.000000 10 H 3.196554 2.918305 4.041224 1.075884 0.000000 11 C 3.145260 3.446774 4.035868 1.389419 2.121017 12 H 4.035696 4.164281 4.999789 2.129932 2.436911 13 H 3.446946 4.022053 4.164632 2.127310 3.056304 14 C 2.017807 2.389649 2.455939 1.389418 2.121023 15 H 2.389986 3.104502 2.544384 2.127306 3.056304 16 H 2.455621 2.543629 2.631703 2.129931 2.436920 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074212 1.801334 0.000000 14 C 2.412692 3.378523 2.706164 0.000000 15 H 2.706160 3.757016 2.557054 1.074211 0.000000 16 H 3.378523 4.251136 3.757021 1.075982 1.801335 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 -1.412186 -0.000025 -0.276897 2 1 0 -1.803079 -0.000044 -1.279256 3 6 0 -0.975621 -1.206367 0.256672 4 1 0 -1.300873 -2.125585 -0.198290 5 1 0 -0.820855 -1.278600 1.317231 6 6 0 -0.975666 1.206341 0.256652 7 1 0 -0.820900 1.278599 1.317209 8 1 0 -1.300958 2.125537 -0.198326 9 6 0 1.412027 0.000019 0.276997 10 1 0 1.802133 0.000010 1.279665 11 6 0 0.975769 -1.206329 -0.256754 12 1 0 1.300724 -2.125551 0.198410 13 1 0 0.821401 -1.278506 -1.317363 14 6 0 0.975738 1.206363 -0.256735 15 1 0 0.821375 1.278548 -1.317343 16 1 0 1.300663 2.125586 0.198446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903380 4.0398331 2.4735074 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 231.8183859688 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) = -231.619320258 A.U. after 9 cycles Convg = 0.4570D-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 0.000166029 -0.000000318 -0.000132049 2 1 -0.000131599 0.000000498 0.000049596 3 6 -0.000199795 0.000085823 0.000152713 4 1 0.000070198 -0.000041328 -0.000026476 5 1 -0.000093930 0.000004318 0.000043383 6 6 -0.000201252 -0.000086626 0.000154322 7 1 -0.000095089 -0.000004561 0.000043694 8 1 0.000071396 0.000041827 -0.000026791 9 6 -0.000144731 0.000000146 0.000149320 10 1 0.000150251 0.000000581 -0.000053648 11 6 0.000177863 0.000083621 -0.000141877 12 1 -0.000055929 -0.000038910 0.000016156 13 1 0.000081554 -0.000004307 -0.000050311 14 6 0.000179431 -0.000084671 -0.000143070 15 1 0.000081821 0.000004822 -0.000051086 16 1 -0.000056218 0.000039086 0.000016124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201252 RMS 0.000097838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053982 RMS 0.000015172 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 --- -0.02282 0.00898 0.01732 0.01893 0.01957 Eigenvalues --- 0.02071 0.02396 0.03249 0.03705 0.03939 Eigenvalues --- 0.04007 0.04157 0.04194 0.04492 0.04953 Eigenvalues --- 0.04954 0.05174 0.05276 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09643 0.10046 Eigenvalues --- 0.10331 0.10549 0.11420 0.24764 0.24942 Eigenvalues --- 0.24999 0.25912 0.26966 0.27542 0.27750 Eigenvalues --- 0.28219 0.31673 0.32325 0.32434 0.33064 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R14 R25 R12 1 0.31424 -0.31396 0.23636 -0.23603 0.23545 R22 R16 R24 R13 R21 1 -0.23512 0.16362 -0.16330 0.16080 -0.16045 RFO step: Lambda0=6.915102171D-12 Lambda=-2.63723488D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038466 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 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05582 0.00001 0.00000 0.00255 0.00255 5.05837 R5 5.24582 0.00002 0.00000 0.00179 0.00179 5.24760 R6 5.05584 0.00001 0.00000 0.00254 0.00254 5.05838 R7 5.24585 0.00002 0.00000 0.00177 0.00177 5.24761 R8 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R9 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05538 0.00001 0.00000 0.00265 0.00265 5.05802 R11 3.81309 0.00004 0.00000 0.00398 0.00398 3.81707 R12 4.64044 0.00001 0.00000 0.00222 0.00222 4.64265 R13 4.51644 0.00005 0.00000 0.00304 0.00304 4.51948 R14 4.64102 0.00001 0.00000 0.00213 0.00213 4.64314 R15 5.24470 0.00002 0.00000 0.00206 0.00206 5.24676 R16 4.51582 0.00005 0.00000 0.00320 0.00320 4.51901 R17 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R18 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R19 5.05540 0.00001 0.00000 0.00264 0.00264 5.05804 R20 3.81310 0.00004 0.00000 0.00397 0.00397 3.81707 R21 4.51642 0.00005 0.00000 0.00303 0.00303 4.51945 R22 4.64045 0.00002 0.00000 0.00221 0.00221 4.64266 R23 5.24472 0.00002 0.00000 0.00205 0.00205 5.24677 R24 4.51578 0.00005 0.00000 0.00320 0.00320 4.51898 R25 4.64105 0.00001 0.00000 0.00211 0.00211 4.64316 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R28 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R29 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R30 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R32 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 A1 2.06226 0.00001 0.00000 0.00024 0.00024 2.06250 A2 2.06227 0.00001 0.00000 0.00024 0.00024 2.06250 A3 1.90847 0.00001 0.00000 0.00036 0.00036 1.90883 A4 1.51389 0.00001 0.00000 0.00051 0.00051 1.51441 A5 1.90849 0.00001 0.00000 0.00036 0.00036 1.90884 A6 1.51391 0.00001 0.00000 0.00051 0.00051 1.51442 A7 2.10325 -0.00001 0.00000 -0.00003 -0.00003 2.10322 A8 1.67917 0.00000 0.00000 0.00005 0.00005 1.67922 A9 1.86608 0.00000 0.00000 0.00008 0.00008 1.86616 A10 1.67918 0.00000 0.00000 0.00004 0.00004 1.67922 A11 1.86608 0.00000 0.00000 0.00008 0.00008 1.86616 A12 0.93554 -0.00001 0.00000 -0.00058 -0.00058 0.93496 A13 1.03833 -0.00001 0.00000 -0.00059 -0.00059 1.03774 A14 1.03834 -0.00001 0.00000 -0.00059 -0.00059 1.03774 A15 0.95727 -0.00002 0.00000 -0.00053 -0.00053 0.95674 A16 2.07644 0.00000 0.00000 0.00045 0.00045 2.07689 A17 2.07462 0.00000 0.00000 0.00017 0.00017 2.07479 A18 1.46241 0.00000 0.00000 -0.00004 -0.00004 1.46236 A19 2.22326 0.00000 0.00000 -0.00053 -0.00053 2.22273 A20 1.98620 0.00000 0.00000 0.00021 0.00021 1.98642 A21 2.28930 -0.00003 0.00000 -0.00120 -0.00120 2.28810 A22 1.52118 -0.00002 0.00000 -0.00088 -0.00088 1.52030 A23 1.49374 -0.00001 0.00000 -0.00054 -0.00054 1.49321 A24 1.43508 0.00001 0.00000 0.00000 0.00000 1.43508 A25 2.14107 0.00001 0.00000 -0.00051 -0.00051 2.14056 A26 0.85214 0.00000 0.00000 -0.00039 -0.00039 0.85174 A27 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A28 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A29 2.07463 0.00000 0.00000 0.00017 0.00017 2.07480 A30 2.07644 0.00000 0.00000 0.00045 0.00045 2.07689 A31 1.46240 0.00000 0.00000 -0.00004 -0.00004 1.46236 A32 2.22326 0.00000 0.00000 -0.00053 -0.00053 2.22274 A33 1.98620 0.00000 0.00000 0.00022 0.00022 1.98642 A34 2.14104 0.00001 0.00000 -0.00050 -0.00050 2.14054 A35 1.43505 0.00001 0.00000 0.00000 0.00000 1.43505 A36 2.28931 -0.00003 0.00000 -0.00120 -0.00120 2.28810 A37 1.49375 -0.00002 0.00000 -0.00054 -0.00054 1.49321 A38 1.52120 -0.00002 0.00000 -0.00089 -0.00089 1.52032 A39 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A40 0.85213 0.00000 0.00000 -0.00039 -0.00039 0.85174 A41 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A42 0.93564 -0.00001 0.00000 -0.00062 -0.00062 0.93502 A43 1.03855 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A44 1.90784 0.00002 0.00000 0.00041 0.00041 1.90825 A45 1.67937 -0.00001 0.00000 0.00000 0.00000 1.67937 A46 1.03854 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A47 0.95755 -0.00002 0.00000 -0.00063 -0.00063 0.95692 A48 1.51318 0.00002 0.00000 0.00059 0.00059 1.51376 A49 1.86643 -0.00001 0.00000 -0.00002 -0.00002 1.86641 A50 1.90786 0.00002 0.00000 0.00041 0.00041 1.90826 A51 1.67936 -0.00001 0.00000 0.00000 0.00000 1.67936 A52 1.51320 0.00002 0.00000 0.00058 0.00058 1.51378 A53 1.86643 -0.00001 0.00000 -0.00002 -0.00002 1.86641 A54 2.06219 0.00001 0.00000 0.00021 0.00021 2.06240 A55 2.06220 0.00001 0.00000 0.00021 0.00021 2.06241 A56 2.10328 -0.00001 0.00000 0.00001 0.00001 2.10328 A57 0.85204 0.00000 0.00000 -0.00037 -0.00037 0.85167 A58 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A59 1.46225 0.00001 0.00000 -0.00001 -0.00001 1.46224 A60 2.28887 -0.00002 0.00000 -0.00113 -0.00113 2.28774 A61 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A62 2.22296 0.00000 0.00000 -0.00046 -0.00046 2.22249 A63 1.52090 -0.00002 0.00000 -0.00083 -0.00083 1.52006 A64 1.43552 0.00001 0.00000 -0.00010 -0.00010 1.43542 A65 1.49331 -0.00001 0.00000 -0.00047 -0.00047 1.49284 A66 2.14153 0.00000 0.00000 -0.00062 -0.00062 2.14091 A67 2.07649 0.00000 0.00000 0.00043 0.00043 2.07692 A68 2.07459 0.00000 0.00000 0.00018 0.00018 2.07476 A69 1.98631 0.00000 0.00000 0.00022 0.00022 1.98654 A70 0.85998 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A71 0.85203 0.00000 0.00000 -0.00037 -0.00037 0.85167 A72 1.46224 0.00001 0.00000 0.00000 0.00000 1.46224 A73 2.28887 -0.00002 0.00000 -0.00113 -0.00113 2.28774 A74 0.76129 0.00000 0.00000 -0.00040 -0.00040 0.76089 A75 2.14152 0.00000 0.00000 -0.00062 -0.00062 2.14089 A76 1.49330 -0.00001 0.00000 -0.00047 -0.00047 1.49283 A77 2.22296 0.00000 0.00000 -0.00046 -0.00046 2.22250 A78 1.43550 0.00001 0.00000 -0.00010 -0.00010 1.43540 A79 1.52092 -0.00002 0.00000 -0.00084 -0.00084 1.52008 A80 2.07458 0.00000 0.00000 0.00018 0.00018 2.07476 A81 2.07649 0.00000 0.00000 0.00043 0.00043 2.07692 A82 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 D1 -0.31917 0.00004 0.00000 0.00181 0.00181 -0.31735 D2 -2.87259 0.00003 0.00000 0.00022 0.00022 -2.87236 D3 2.02229 0.00002 0.00000 0.00051 0.00051 2.02280 D4 1.61101 0.00001 0.00000 0.00047 0.00047 1.61148 D5 -3.10296 0.00001 0.00000 0.00037 0.00037 -3.10259 D6 0.62680 -0.00001 0.00000 -0.00122 -0.00122 0.62559 D7 -0.76151 -0.00002 0.00000 -0.00092 -0.00092 -0.76243 D8 -1.17278 -0.00002 0.00000 -0.00097 -0.00097 -1.17375 D9 -2.34138 0.00003 0.00000 0.00127 0.00127 -2.34011 D10 1.38839 0.00001 0.00000 -0.00032 -0.00032 1.38806 D11 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D12 -0.41120 -0.00001 0.00000 -0.00008 -0.00008 -0.41128 D13 -1.98552 0.00003 0.00000 0.00108 0.00108 -1.98445 D14 1.74424 0.00001 0.00000 -0.00051 -0.00051 1.74373 D15 0.35593 0.00000 0.00000 -0.00022 -0.00022 0.35571 D16 -0.05534 -0.00001 0.00000 -0.00027 -0.00027 -0.05561 D17 2.87259 -0.00003 0.00000 -0.00022 -0.00022 2.87237 D18 0.31917 -0.00004 0.00000 -0.00182 -0.00182 0.31735 D19 -2.02229 -0.00002 0.00000 -0.00051 -0.00051 -2.02280 D20 -1.61105 -0.00001 0.00000 -0.00046 -0.00046 -1.61151 D21 -0.62680 0.00001 0.00000 0.00122 0.00122 -0.62558 D22 3.10296 -0.00001 0.00000 -0.00038 -0.00038 3.10259 D23 0.76151 0.00002 0.00000 0.00093 0.00093 0.76243 D24 1.17274 0.00002 0.00000 0.00098 0.00098 1.17372 D25 -1.38840 -0.00001 0.00000 0.00032 0.00032 -1.38807 D26 2.34137 -0.00003 0.00000 -0.00127 -0.00127 2.34010 D27 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D28 0.41115 0.00001 0.00000 0.00009 0.00009 0.41124 D29 -1.74426 -0.00001 0.00000 0.00052 0.00052 -1.74374 D30 1.98551 -0.00003 0.00000 -0.00108 -0.00108 1.98443 D31 -0.35595 0.00000 0.00000 0.00023 0.00023 -0.35572 D32 0.05529 0.00001 0.00000 0.00028 0.00028 0.05557 D33 -1.43450 0.00001 0.00000 -0.00002 -0.00002 -1.43452 D34 -2.46305 0.00000 0.00000 0.00010 0.00010 -2.46295 D35 2.14298 0.00001 0.00000 0.00035 0.00035 2.14333 D36 -1.98483 0.00001 0.00000 0.00043 0.00043 -1.98440 D37 2.70588 -0.00001 0.00000 -0.00043 -0.00043 2.70545 D38 1.67733 -0.00001 0.00000 -0.00032 -0.00032 1.67701 D39 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00011 D40 2.15555 0.00000 0.00000 0.00002 0.00002 2.15557 D41 3.09955 0.00000 0.00000 -0.00009 -0.00009 3.09946 D42 2.07100 0.00000 0.00000 0.00002 0.00002 2.07102 D43 0.39385 0.00001 0.00000 0.00027 0.00027 0.39412 D44 2.54922 0.00001 0.00000 0.00036 0.00036 2.54958 D45 -2.72480 0.00000 0.00000 -0.00010 -0.00010 -2.72490 D46 2.52983 0.00000 0.00000 0.00002 0.00002 2.52985 D47 0.85267 0.00001 0.00000 0.00027 0.00027 0.85294 D48 3.00805 0.00001 0.00000 0.00035 0.00035 3.00840 D49 2.46305 0.00000 0.00000 -0.00010 -0.00010 2.46295 D50 1.43449 -0.00001 0.00000 0.00002 0.00002 1.43451 D51 -2.14295 -0.00001 0.00000 -0.00035 -0.00035 -2.14330 D52 1.98487 -0.00001 0.00000 -0.00044 -0.00044 1.98443 D53 -1.67733 0.00001 0.00000 0.00032 0.00032 -1.67702 D54 -2.70589 0.00001 0.00000 0.00043 0.00043 -2.70546 D55 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D56 -2.15551 0.00000 0.00000 -0.00003 -0.00003 -2.15554 D57 -2.07104 0.00000 0.00000 -0.00002 -0.00002 -2.07105 D58 -3.09959 0.00000 0.00000 0.00010 0.00010 -3.09949 D59 -0.39385 -0.00001 0.00000 -0.00027 -0.00027 -0.39412 D60 -2.54922 -0.00001 0.00000 -0.00036 -0.00036 -2.54958 D61 -2.52987 0.00000 0.00000 -0.00001 -0.00001 -2.52988 D62 2.72476 0.00000 0.00000 0.00011 0.00011 2.72487 D63 -0.85268 -0.00001 0.00000 -0.00027 -0.00027 -0.85294 D64 -3.00805 -0.00001 0.00000 -0.00036 -0.00036 -3.00840 D65 0.39366 0.00001 0.00000 0.00035 0.00035 0.39401 D66 0.85250 0.00001 0.00000 0.00035 0.00035 0.85285 D67 2.14246 0.00001 0.00000 0.00044 0.00044 2.14290 D68 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D69 2.54931 0.00001 0.00000 0.00040 0.00040 2.54971 D70 3.00815 0.00001 0.00000 0.00040 0.00040 3.00856 D71 -1.98508 0.00001 0.00000 0.00050 0.00050 -1.98458 D72 2.15551 0.00000 0.00000 0.00012 0.00012 2.15562 D73 3.09957 0.00000 0.00000 -0.00005 -0.00005 3.09952 D74 -2.72478 0.00000 0.00000 -0.00005 -0.00005 -2.72482 D75 -1.43482 0.00001 0.00000 0.00005 0.00005 -1.43478 D76 2.70576 -0.00001 0.00000 -0.00033 -0.00033 2.70543 D77 2.07101 0.00000 0.00000 0.00005 0.00005 2.07107 D78 2.52985 0.00000 0.00000 0.00005 0.00005 2.52991 D79 -2.46338 0.00000 0.00000 0.00015 0.00015 -2.46323 D80 1.67721 -0.00001 0.00000 -0.00023 -0.00023 1.67697 D81 -2.02912 -0.00001 0.00000 -0.00010 -0.00010 -2.02922 D82 -0.90286 0.00001 0.00000 -0.00024 -0.00024 -0.90310 D83 -0.39366 -0.00001 0.00000 -0.00035 -0.00035 -0.39401 D84 -0.85251 -0.00001 0.00000 -0.00035 -0.00035 -0.85285 D85 -2.14242 -0.00002 0.00000 -0.00045 -0.00045 -2.14287 D86 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00011 D87 -2.54930 -0.00001 0.00000 -0.00040 -0.00040 -2.54971 D88 -3.00815 -0.00001 0.00000 -0.00040 -0.00040 -3.00855 D89 1.98512 -0.00001 0.00000 -0.00050 -0.00050 1.98462 D90 -2.15547 0.00000 0.00000 -0.00012 -0.00012 -2.15559 D91 -2.07105 0.00000 0.00000 -0.00004 -0.00004 -2.07109 D92 -2.52989 0.00000 0.00000 -0.00004 -0.00004 -2.52994 D93 2.46338 0.00000 0.00000 -0.00015 -0.00015 2.46324 D94 -1.67721 0.00001 0.00000 0.00024 0.00024 -1.67698 D95 -3.09961 0.00000 0.00000 0.00006 0.00006 -3.09955 D96 2.72474 0.00000 0.00000 0.00006 0.00006 2.72479 D97 1.43482 -0.00001 0.00000 -0.00005 -0.00005 1.43478 D98 -2.70577 0.00001 0.00000 0.00034 0.00034 -2.70543 D99 2.02909 0.00001 0.00000 0.00011 0.00011 2.02920 D100 0.90289 -0.00001 0.00000 0.00024 0.00024 0.90313 D101 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D102 -0.41141 -0.00001 0.00000 -0.00001 -0.00001 -0.41142 D103 -2.34094 0.00002 0.00000 0.00124 0.00124 -2.33971 D104 1.38856 0.00001 0.00000 -0.00035 -0.00035 1.38822 D105 0.35579 0.00000 0.00000 -0.00015 -0.00015 0.35563 D106 -0.05553 -0.00001 0.00000 -0.00020 -0.00020 -0.05573 D107 -1.98507 0.00002 0.00000 0.00105 0.00105 -1.98402 D108 1.74444 0.00001 0.00000 -0.00053 -0.00053 1.74391 D109 2.02146 0.00002 0.00000 0.00060 0.00060 2.02207 D110 1.61014 0.00001 0.00000 0.00056 0.00056 1.61070 D111 -0.31939 0.00004 0.00000 0.00180 0.00180 -0.31758 D112 -2.87307 0.00003 0.00000 0.00022 0.00022 -2.87284 D113 -0.76198 -0.00001 0.00000 -0.00077 -0.00077 -0.76275 D114 -1.17330 -0.00002 0.00000 -0.00082 -0.00082 -1.17412 D115 -3.10284 0.00001 0.00000 0.00043 0.00043 -3.10241 D116 0.62667 0.00000 0.00000 -0.00115 -0.00115 0.62552 D117 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D118 0.41136 0.00001 0.00000 0.00002 0.00002 0.41138 D119 -1.38858 -0.00001 0.00000 0.00035 0.00035 -1.38823 D120 2.34092 -0.00002 0.00000 -0.00123 -0.00123 2.33969 D121 -0.35581 0.00000 0.00000 0.00016 0.00016 -0.35565 D122 0.05547 0.00001 0.00000 0.00021 0.00021 0.05569 D123 -1.74447 -0.00001 0.00000 0.00054 0.00054 -1.74393 D124 1.98504 -0.00002 0.00000 -0.00104 -0.00104 1.98400 D125 -2.02147 -0.00002 0.00000 -0.00060 -0.00060 -2.02207 D126 -1.61018 -0.00001 0.00000 -0.00055 -0.00055 -1.61073 D127 2.87306 -0.00003 0.00000 -0.00022 -0.00022 2.87285 D128 0.31938 -0.00004 0.00000 -0.00180 -0.00180 0.31758 D129 0.76198 0.00001 0.00000 0.00077 0.00077 0.76275 D130 1.17326 0.00002 0.00000 0.00083 0.00083 1.17409 D131 -0.62668 0.00000 0.00000 0.00116 0.00116 -0.62552 D132 3.10283 -0.00001 0.00000 -0.00043 -0.00043 3.10240 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.318698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406301 0.000293 -0.307885 2 1 0 -1.775562 0.000370 -1.318407 3 6 0 -0.982291 -1.206045 0.235441 4 1 0 -1.296758 -2.125443 -0.226693 5 1 0 -0.850599 -1.278149 1.299126 6 6 0 -0.981809 1.206453 0.235456 7 1 0 -0.850086 1.278496 1.299140 8 1 0 -1.295909 2.125981 -0.226671 9 6 0 1.406227 -0.000283 0.307893 10 1 0 1.774784 -0.000381 1.318678 11 6 0 0.981935 -1.206445 -0.235565 12 1 0 1.295747 -2.125971 0.226753 13 1 0 0.850510 -1.278450 -1.299279 14 6 0 0.982424 1.206071 -0.235519 15 1 0 0.851030 1.278166 -1.299230 16 1 0 1.296606 2.125452 0.226834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389330 2.121122 0.000000 4 H 2.130105 2.437247 1.075989 0.000000 5 H 2.127370 3.056410 1.074229 1.801413 0.000000 6 C 1.389329 2.121124 2.412498 3.378507 2.705893 7 H 2.127372 3.056413 2.705896 3.756925 2.556645 8 H 2.130101 2.437247 3.378505 4.251424 3.756921 9 C 2.879149 3.573322 2.676589 3.479686 2.776464 10 H 3.572816 4.422575 3.198201 4.042082 2.919882 11 C 2.676774 3.198865 2.019909 2.457046 2.391359 12 H 3.479640 4.042497 2.456786 2.631861 2.544718 13 H 2.776912 2.920958 2.391604 2.545308 3.105717 14 C 2.676779 3.198882 3.146460 4.036550 3.447674 15 H 2.776917 2.920979 3.447838 4.165079 4.022654 16 H 3.479646 4.042519 4.036374 5.000133 4.164709 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075988 1.801413 0.000000 9 C 2.676598 2.776472 3.479698 0.000000 10 H 3.198222 2.919905 4.042113 1.075881 0.000000 11 C 3.146462 3.447687 4.036547 1.389315 2.121054 12 H 4.036383 4.164733 5.000137 2.130103 2.437193 13 H 3.447832 4.022658 4.165063 2.127330 3.056377 14 C 2.019908 2.391342 2.457055 1.389315 2.121059 15 H 2.391590 3.105692 2.545294 2.127327 3.056378 16 H 2.456788 2.544693 2.631882 2.130103 2.437200 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801471 0.000000 14 C 2.412515 3.378515 2.705888 0.000000 15 H 2.705884 3.756932 2.556616 1.074217 0.000000 16 H 3.378515 4.251423 3.756936 1.075985 1.801472 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 -1.412660 -0.000024 -0.277329 2 1 0 -1.803725 -0.000040 -1.279614 3 6 0 -0.976716 -1.206262 0.256694 4 1 0 -1.300921 -2.125735 -0.198512 5 1 0 -0.821997 -1.278324 1.317277 6 6 0 -0.976759 1.206236 0.256678 7 1 0 -0.822039 1.278320 1.317259 8 1 0 -1.300997 2.125689 -0.198543 9 6 0 1.412549 0.000019 0.277375 10 1 0 1.802916 0.000014 1.279939 11 6 0 0.976845 -1.206242 -0.256754 12 1 0 1.300799 -2.125693 0.198665 13 1 0 0.822423 -1.278289 -1.317370 14 6 0 0.976811 1.206274 -0.256738 15 1 0 0.822388 1.278327 -1.317353 16 1 0 1.300735 2.125729 0.198693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904685 4.0347911 2.4718498 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 231.7683741436 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) = -231.619321977 A.U. after 8 cycles Convg = 0.2153D-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 0.000178532 -0.000000399 -0.000082801 2 1 -0.000081173 0.000000353 0.000035414 3 6 -0.000047071 0.000031844 0.000073990 4 1 0.000030705 -0.000012625 -0.000011980 5 1 -0.000054969 0.000008030 0.000021034 6 6 -0.000047739 -0.000032299 0.000074968 7 1 -0.000056123 -0.000008266 0.000021463 8 1 0.000031392 0.000013037 -0.000011993 9 6 -0.000169434 -0.000000078 0.000110461 10 1 0.000100380 0.000000476 -0.000042195 11 6 0.000027423 0.000036657 -0.000066806 12 1 -0.000017857 -0.000012483 0.000001281 13 1 0.000047536 -0.000001193 -0.000027733 14 6 0.000028103 -0.000037271 -0.000067817 15 1 0.000048263 0.000001591 -0.000028517 16 1 -0.000017966 0.000012628 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178532 RMS 0.000055380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026215 RMS 0.000007984 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 --- -0.02282 0.00798 0.01716 0.01825 0.01894 Eigenvalues --- 0.02051 0.02399 0.03252 0.03707 0.03890 Eigenvalues --- 0.04006 0.04158 0.04192 0.04468 0.04952 Eigenvalues --- 0.04953 0.05172 0.05292 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10042 Eigenvalues --- 0.10326 0.10549 0.11422 0.24771 0.24947 Eigenvalues --- 0.25006 0.25911 0.26977 0.27554 0.27751 Eigenvalues --- 0.28228 0.31679 0.32331 0.32440 0.33069 Eigenvalues --- 0.36484 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R14 R25 R12 1 -0.31409 0.31405 0.23624 -0.23614 0.23533 R22 R16 R24 R13 R21 1 -0.23524 0.16351 -0.16338 0.16069 -0.16053 RFO step: Lambda0=2.188541015D-12 Lambda=-5.90823658D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017980 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 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R2 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R3 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R4 5.05837 -0.00002 0.00000 0.00061 0.00061 5.05898 R5 5.24760 0.00000 0.00000 0.00065 0.00065 5.24825 R6 5.05838 -0.00002 0.00000 0.00060 0.00060 5.05898 R7 5.24761 0.00000 0.00000 0.00065 0.00065 5.24826 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05802 -0.00001 0.00000 0.00069 0.00069 5.05871 R11 3.81707 0.00001 0.00000 0.00150 0.00150 3.81858 R12 4.64265 0.00000 0.00000 0.00076 0.00076 4.64342 R13 4.51948 0.00003 0.00000 0.00158 0.00158 4.52106 R14 4.64314 0.00000 0.00000 0.00067 0.00067 4.64381 R15 5.24676 0.00000 0.00000 0.00080 0.00080 5.24755 R16 4.51901 0.00003 0.00000 0.00166 0.00166 4.52068 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 5.05804 -0.00001 0.00000 0.00069 0.00069 5.05872 R20 3.81707 0.00001 0.00000 0.00150 0.00150 3.81857 R21 4.51945 0.00003 0.00000 0.00159 0.00159 4.52104 R22 4.64266 0.00000 0.00000 0.00076 0.00076 4.64341 R23 5.24677 0.00000 0.00000 0.00080 0.00080 5.24757 R24 4.51898 0.00003 0.00000 0.00167 0.00167 4.52065 R25 4.64316 0.00000 0.00000 0.00065 0.00065 4.64381 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R31 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R32 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06250 0.00000 0.00000 0.00018 0.00018 2.06268 A2 2.06250 0.00000 0.00000 0.00018 0.00018 2.06268 A3 1.90883 0.00001 0.00000 0.00028 0.00028 1.90911 A4 1.51441 0.00001 0.00000 0.00033 0.00033 1.51474 A5 1.90884 0.00001 0.00000 0.00028 0.00028 1.90912 A6 1.51442 0.00001 0.00000 0.00033 0.00033 1.51475 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67922 0.00000 0.00000 0.00013 0.00013 1.67935 A9 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A10 1.67922 0.00000 0.00000 0.00013 0.00013 1.67935 A11 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A12 0.93496 0.00000 0.00000 -0.00018 -0.00018 0.93478 A13 1.03774 0.00000 0.00000 -0.00022 -0.00022 1.03752 A14 1.03774 0.00000 0.00000 -0.00022 -0.00022 1.03752 A15 0.95674 -0.00001 0.00000 -0.00025 -0.00025 0.95649 A16 2.07689 0.00000 0.00000 0.00014 0.00014 2.07703 A17 2.07479 0.00000 0.00000 0.00006 0.00006 2.07485 A18 1.46236 0.00000 0.00000 -0.00013 -0.00013 1.46224 A19 2.22273 0.00000 0.00000 -0.00035 -0.00035 2.22238 A20 1.98642 0.00000 0.00000 0.00012 0.00012 1.98653 A21 2.28810 -0.00001 0.00000 -0.00050 -0.00050 2.28760 A22 1.52030 -0.00001 0.00000 -0.00040 -0.00040 1.51990 A23 1.49321 0.00000 0.00000 -0.00026 -0.00026 1.49295 A24 1.43508 0.00001 0.00000 0.00024 0.00024 1.43532 A25 2.14056 0.00001 0.00000 0.00002 0.00002 2.14058 A26 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A27 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A28 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A29 2.07480 0.00000 0.00000 0.00006 0.00006 2.07485 A30 2.07689 0.00000 0.00000 0.00014 0.00014 2.07703 A31 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46223 A32 2.22274 0.00000 0.00000 -0.00035 -0.00035 2.22239 A33 1.98642 0.00000 0.00000 0.00012 0.00012 1.98653 A34 2.14054 0.00001 0.00000 0.00003 0.00003 2.14057 A35 1.43505 0.00001 0.00000 0.00025 0.00025 1.43530 A36 2.28810 -0.00001 0.00000 -0.00050 -0.00050 2.28761 A37 1.49321 0.00000 0.00000 -0.00026 -0.00026 1.49294 A38 1.52032 -0.00001 0.00000 -0.00040 -0.00040 1.51992 A39 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A40 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A41 0.76093 0.00000 0.00000 -0.00017 -0.00017 0.76076 A42 0.93502 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03788 -0.00001 0.00000 -0.00026 -0.00026 1.03762 A44 1.90825 0.00001 0.00000 0.00036 0.00036 1.90861 A45 1.67937 0.00000 0.00000 0.00009 0.00009 1.67946 A46 1.03788 -0.00001 0.00000 -0.00026 -0.00026 1.03762 A47 0.95692 -0.00001 0.00000 -0.00030 -0.00030 0.95662 A48 1.51376 0.00001 0.00000 0.00042 0.00042 1.51418 A49 1.86641 0.00000 0.00000 0.00008 0.00008 1.86649 A50 1.90826 0.00001 0.00000 0.00036 0.00036 1.90862 A51 1.67936 0.00000 0.00000 0.00009 0.00009 1.67946 A52 1.51378 0.00001 0.00000 0.00042 0.00042 1.51419 A53 1.86641 0.00000 0.00000 0.00008 0.00008 1.86649 A54 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A55 2.06241 0.00001 0.00000 0.00019 0.00019 2.06260 A56 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A57 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85157 A58 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A59 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A60 2.28774 0.00000 0.00000 -0.00042 -0.00042 2.28732 A61 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A62 2.22249 0.00000 0.00000 -0.00029 -0.00029 2.22220 A63 1.52006 -0.00001 0.00000 -0.00035 -0.00035 1.51972 A64 1.43542 0.00001 0.00000 0.00017 0.00017 1.43560 A65 1.49284 0.00000 0.00000 -0.00018 -0.00018 1.49266 A66 2.14091 0.00001 0.00000 -0.00004 -0.00004 2.14086 A67 2.07692 0.00000 0.00000 0.00012 0.00012 2.07704 A68 2.07476 0.00000 0.00000 0.00009 0.00009 2.07485 A69 1.98654 0.00000 0.00000 0.00008 0.00008 1.98661 A70 0.85945 0.00000 0.00000 -0.00020 -0.00020 0.85925 A71 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85156 A72 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A73 2.28774 0.00000 0.00000 -0.00042 -0.00042 2.28732 A74 0.76089 0.00000 0.00000 -0.00016 -0.00016 0.76073 A75 2.14089 0.00001 0.00000 -0.00004 -0.00004 2.14086 A76 1.49283 0.00000 0.00000 -0.00018 -0.00018 1.49265 A77 2.22250 0.00000 0.00000 -0.00029 -0.00029 2.22220 A78 1.43540 0.00001 0.00000 0.00018 0.00018 1.43558 A79 1.52008 -0.00001 0.00000 -0.00035 -0.00035 1.51973 A80 2.07476 0.00000 0.00000 0.00009 0.00009 2.07485 A81 2.07692 0.00000 0.00000 0.00012 0.00012 2.07704 A82 1.98654 0.00000 0.00000 0.00008 0.00008 1.98662 D1 -0.31735 0.00002 0.00000 0.00111 0.00111 -0.31625 D2 -2.87236 0.00002 0.00000 0.00048 0.00048 -2.87188 D3 2.02280 0.00001 0.00000 0.00048 0.00048 2.02328 D4 1.61148 0.00001 0.00000 0.00034 0.00034 1.61182 D5 -3.10259 0.00000 0.00000 0.00005 0.00005 -3.10254 D6 0.62559 0.00000 0.00000 -0.00057 -0.00057 0.62501 D7 -0.76243 -0.00001 0.00000 -0.00058 -0.00058 -0.76301 D8 -1.17375 -0.00002 0.00000 -0.00072 -0.00072 -1.17448 D9 -2.34011 0.00001 0.00000 0.00062 0.00062 -2.33949 D10 1.38806 0.00001 0.00000 0.00000 0.00000 1.38806 D11 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D12 -0.41128 0.00000 0.00000 -0.00015 -0.00015 -0.41143 D13 -1.98445 0.00001 0.00000 0.00057 0.00057 -1.98388 D14 1.74373 0.00001 0.00000 -0.00005 -0.00005 1.74368 D15 0.35571 0.00000 0.00000 -0.00006 -0.00006 0.35565 D16 -0.05561 0.00000 0.00000 -0.00020 -0.00020 -0.05581 D17 2.87237 -0.00002 0.00000 -0.00049 -0.00049 2.87188 D18 0.31735 -0.00002 0.00000 -0.00111 -0.00111 0.31624 D19 -2.02280 -0.00001 0.00000 -0.00048 -0.00048 -2.02328 D20 -1.61151 -0.00001 0.00000 -0.00033 -0.00033 -1.61184 D21 -0.62558 0.00000 0.00000 0.00057 0.00057 -0.62501 D22 3.10259 0.00000 0.00000 -0.00005 -0.00005 3.10254 D23 0.76243 0.00001 0.00000 0.00058 0.00058 0.76301 D24 1.17372 0.00002 0.00000 0.00073 0.00073 1.17445 D25 -1.38807 -0.00001 0.00000 0.00000 0.00000 -1.38807 D26 2.34010 -0.00001 0.00000 -0.00062 -0.00062 2.33948 D27 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D28 0.41124 0.00000 0.00000 0.00016 0.00016 0.41139 D29 -1.74374 -0.00001 0.00000 0.00005 0.00005 -1.74369 D30 1.98443 -0.00001 0.00000 -0.00057 -0.00057 1.98386 D31 -0.35572 0.00000 0.00000 0.00006 0.00006 -0.35566 D32 0.05557 0.00000 0.00000 0.00021 0.00021 0.05577 D33 -1.43452 0.00000 0.00000 0.00005 0.00005 -1.43447 D34 -2.46295 0.00000 0.00000 0.00012 0.00012 -2.46283 D35 2.14333 0.00001 0.00000 0.00034 0.00034 2.14367 D36 -1.98440 0.00000 0.00000 0.00023 0.00023 -1.98417 D37 2.70545 0.00000 0.00000 -0.00032 -0.00032 2.70513 D38 1.67701 -0.00001 0.00000 -0.00024 -0.00024 1.67677 D39 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D40 2.15557 0.00000 0.00000 -0.00013 -0.00013 2.15544 D41 3.09946 0.00000 0.00000 -0.00007 -0.00007 3.09939 D42 2.07102 0.00000 0.00000 0.00000 0.00000 2.07103 D43 0.39412 0.00001 0.00000 0.00022 0.00022 0.39434 D44 2.54958 0.00000 0.00000 0.00011 0.00011 2.54969 D45 -2.72490 0.00000 0.00000 -0.00005 -0.00005 -2.72495 D46 2.52985 0.00000 0.00000 0.00002 0.00002 2.52987 D47 0.85294 0.00001 0.00000 0.00024 0.00024 0.85318 D48 3.00840 0.00000 0.00000 0.00013 0.00013 3.00854 D49 2.46295 0.00000 0.00000 -0.00012 -0.00012 2.46283 D50 1.43451 0.00000 0.00000 -0.00005 -0.00005 1.43447 D51 -2.14330 -0.00001 0.00000 -0.00035 -0.00035 -2.14365 D52 1.98443 -0.00001 0.00000 -0.00024 -0.00024 1.98419 D53 -1.67702 0.00001 0.00000 0.00024 0.00024 -1.67678 D54 -2.70546 0.00000 0.00000 0.00032 0.00032 -2.70514 D55 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D56 -2.15554 0.00000 0.00000 0.00013 0.00013 -2.15541 D57 -2.07105 0.00000 0.00000 0.00000 0.00000 -2.07105 D58 -3.09949 0.00000 0.00000 0.00008 0.00008 -3.09941 D59 -0.39412 -0.00001 0.00000 -0.00022 -0.00022 -0.39434 D60 -2.54958 0.00000 0.00000 -0.00011 -0.00011 -2.54969 D61 -2.52988 0.00000 0.00000 -0.00002 -0.00002 -2.52990 D62 2.72487 0.00000 0.00000 0.00006 0.00006 2.72493 D63 -0.85294 -0.00001 0.00000 -0.00024 -0.00024 -0.85318 D64 -3.00840 0.00000 0.00000 -0.00013 -0.00013 -3.00853 D65 0.39401 0.00000 0.00000 0.00024 0.00024 0.39425 D66 0.85285 0.00001 0.00000 0.00026 0.00026 0.85311 D67 2.14290 0.00001 0.00000 0.00040 0.00040 2.14330 D68 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D69 2.54971 0.00000 0.00000 0.00010 0.00010 2.54981 D70 3.00856 0.00000 0.00000 0.00012 0.00012 3.00867 D71 -1.98458 0.00001 0.00000 0.00026 0.00026 -1.98433 D72 2.15562 0.00000 0.00000 -0.00013 -0.00013 2.15549 D73 3.09952 0.00000 0.00000 -0.00008 -0.00008 3.09944 D74 -2.72482 0.00000 0.00000 -0.00006 -0.00006 -2.72489 D75 -1.43478 0.00000 0.00000 0.00008 0.00008 -1.43470 D76 2.70543 -0.00001 0.00000 -0.00031 -0.00031 2.70512 D77 2.07107 0.00000 0.00000 0.00000 0.00000 2.07107 D78 2.52991 0.00000 0.00000 0.00002 0.00002 2.52993 D79 -2.46323 0.00000 0.00000 0.00016 0.00016 -2.46307 D80 1.67697 -0.00001 0.00000 -0.00022 -0.00022 1.67675 D81 -2.02922 0.00000 0.00000 -0.00006 -0.00006 -2.02928 D82 -0.90310 0.00001 0.00000 0.00005 0.00005 -0.90306 D83 -0.39401 0.00000 0.00000 -0.00024 -0.00024 -0.39425 D84 -0.85285 -0.00001 0.00000 -0.00026 -0.00026 -0.85312 D85 -2.14287 -0.00001 0.00000 -0.00041 -0.00041 -2.14328 D86 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D87 -2.54971 0.00000 0.00000 -0.00010 -0.00010 -2.54981 D88 -3.00855 0.00000 0.00000 -0.00012 -0.00012 -3.00867 D89 1.98462 -0.00001 0.00000 -0.00027 -0.00027 1.98435 D90 -2.15559 0.00000 0.00000 0.00012 0.00012 -2.15547 D91 -2.07109 0.00000 0.00000 0.00000 0.00000 -2.07109 D92 -2.52994 0.00000 0.00000 -0.00002 -0.00002 -2.52995 D93 2.46324 0.00000 0.00000 -0.00017 -0.00017 2.46307 D94 -1.67698 0.00001 0.00000 0.00022 0.00022 -1.67675 D95 -3.09955 0.00000 0.00000 0.00009 0.00009 -3.09946 D96 2.72479 0.00000 0.00000 0.00007 0.00007 2.72486 D97 1.43478 0.00000 0.00000 -0.00008 -0.00008 1.43470 D98 -2.70543 0.00001 0.00000 0.00031 0.00031 -2.70513 D99 2.02920 0.00000 0.00000 0.00007 0.00007 2.02927 D100 0.90313 -0.00001 0.00000 -0.00005 -0.00005 0.90307 D101 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D102 -0.41142 0.00000 0.00000 -0.00013 -0.00013 -0.41155 D103 -2.33971 0.00001 0.00000 0.00054 0.00054 -2.33917 D104 1.38822 0.00001 0.00000 -0.00002 -0.00002 1.38820 D105 0.35563 0.00000 0.00000 -0.00004 -0.00004 0.35559 D106 -0.05573 0.00000 0.00000 -0.00018 -0.00018 -0.05591 D107 -1.98402 0.00001 0.00000 0.00049 0.00049 -1.98353 D108 1.74391 0.00001 0.00000 -0.00007 -0.00007 1.74384 D109 2.02207 0.00001 0.00000 0.00057 0.00057 2.02264 D110 1.61070 0.00001 0.00000 0.00043 0.00043 1.61113 D111 -0.31758 0.00002 0.00000 0.00110 0.00110 -0.31648 D112 -2.87284 0.00002 0.00000 0.00054 0.00054 -2.87230 D113 -0.76275 -0.00001 0.00000 -0.00051 -0.00051 -0.76326 D114 -1.17412 -0.00001 0.00000 -0.00065 -0.00065 -1.17477 D115 -3.10241 0.00000 0.00000 0.00002 0.00002 -3.10239 D116 0.62552 0.00000 0.00000 -0.00054 -0.00054 0.62498 D117 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D118 0.41138 0.00000 0.00000 0.00014 0.00014 0.41152 D119 -1.38823 -0.00001 0.00000 0.00002 0.00002 -1.38821 D120 2.33969 -0.00001 0.00000 -0.00054 -0.00054 2.33916 D121 -0.35565 0.00000 0.00000 0.00004 0.00004 -0.35561 D122 0.05569 0.00000 0.00000 0.00019 0.00019 0.05587 D123 -1.74393 -0.00001 0.00000 0.00007 0.00007 -1.74386 D124 1.98400 -0.00001 0.00000 -0.00048 -0.00048 1.98351 D125 -2.02207 -0.00001 0.00000 -0.00057 -0.00057 -2.02264 D126 -1.61073 -0.00001 0.00000 -0.00043 -0.00043 -1.61116 D127 2.87285 -0.00002 0.00000 -0.00055 -0.00055 2.87230 D128 0.31758 -0.00002 0.00000 -0.00110 -0.00110 0.31648 D129 0.76275 0.00001 0.00000 0.00051 0.00051 0.76326 D130 1.17409 0.00001 0.00000 0.00066 0.00066 1.17475 D131 -0.62552 0.00000 0.00000 0.00054 0.00054 -0.62498 D132 3.10240 0.00000 0.00000 -0.00002 -0.00002 3.10238 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.954197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,15) 2.7769 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3916 -DE/DX = 0.0 ! ! R14 R(4,11) 2.457 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3914 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3916 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4568 -DE/DX = 0.0 ! ! R23 R(7,9) 2.7765 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3913 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1723 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1726 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3678 -DE/DX = 0.0 ! ! A4 A(2,1,13) 86.7692 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3686 -DE/DX = 0.0 ! ! A6 A(2,1,15) 86.7701 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5057 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2119 -DE/DX = 0.0 ! ! A9 A(3,1,15) 106.9232 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2123 -DE/DX = 0.0 ! ! A11 A(6,1,13) 106.9232 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5693 -DE/DX = 0.0 ! ! A13 A(11,1,15) 59.4583 -DE/DX = 0.0 ! ! A14 A(13,1,14) 59.4583 -DE/DX = 0.0 ! ! A15 A(13,1,15) 54.8173 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.9971 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.8768 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7873 -DE/DX = 0.0 ! ! A19 A(1,3,12) 127.3532 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8132 -DE/DX = 0.0 ! ! A21 A(4,3,9) 131.0984 -DE/DX = 0.0 ! ! A22 A(4,3,12) 87.1068 -DE/DX = 0.0 ! ! A23 A(4,3,13) 85.5545 -DE/DX = 0.0 ! ! A24 A(5,3,12) 82.2238 -DE/DX = 0.0 ! ! A25 A(5,3,13) 122.645 -DE/DX = 0.0 ! ! A26 A(9,3,12) 48.8014 -DE/DX = 0.0 ! ! A27 A(9,3,13) 49.2424 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5979 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.877 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.9969 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.787 -DE/DX = 0.0 ! ! A32 A(1,6,16) 127.3535 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8133 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6441 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.2223 -DE/DX = 0.0 ! ! A36 A(8,6,9) 131.0987 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.5544 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1079 -DE/DX = 0.0 ! ! A39 A(9,6,15) 49.2423 -DE/DX = 0.0 ! ! A40 A(9,6,16) 48.8013 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.598 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5728 -DE/DX = 0.0 ! ! A43 A(3,9,7) 59.4663 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3346 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2207 -DE/DX = 0.0 ! ! A46 A(5,9,6) 59.4662 -DE/DX = 0.0 ! ! A47 A(5,9,7) 54.8275 -DE/DX = 0.0 ! ! A48 A(5,9,10) 86.7321 -DE/DX = 0.0 ! ! A49 A(5,9,14) 106.9374 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3354 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.2204 -DE/DX = 0.0 ! ! A52 A(7,9,10) 86.733 -DE/DX = 0.0 ! ! A53 A(7,9,11) 106.9377 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1668 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1673 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5093 -DE/DX = 0.0 ! ! A57 A(1,11,4) 48.7971 -DE/DX = 0.0 ! ! A58 A(1,11,5) 49.2428 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7803 -DE/DX = 0.0 ! ! A60 A(1,11,12) 131.078 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5959 -DE/DX = 0.0 ! ! A62 A(4,11,9) 127.3393 -DE/DX = 0.0 ! ! A63 A(4,11,12) 87.0933 -DE/DX = 0.0 ! ! A64 A(4,11,13) 82.2437 -DE/DX = 0.0 ! ! A65 A(5,11,12) 85.5336 -DE/DX = 0.0 ! ! A66 A(5,11,13) 122.6649 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.9985 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.8751 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8201 -DE/DX = 0.0 ! ! A70 A(1,14,7) 49.2429 -DE/DX = 0.0 ! ! A71 A(1,14,8) 48.7969 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7801 -DE/DX = 0.0 ! ! A73 A(1,14,16) 131.078 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.596 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6642 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.533 -DE/DX = 0.0 ! ! A77 A(8,14,9) 127.3396 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.2425 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.0941 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.8749 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.9985 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1829 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5744 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 115.8979 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 92.3311 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7651 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.8434 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) -43.6842 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) -67.2511 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) -134.0784 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) 79.5301 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) 0.0025 -DE/DX = 0.0 ! ! D12 D(14,1,3,12) -23.5644 -DE/DX = 0.0 ! ! D13 D(15,1,3,4) -113.7004 -DE/DX = 0.0 ! ! D14 D(15,1,3,5) 99.9082 -DE/DX = 0.0 ! ! D15 D(15,1,3,9) 20.3805 -DE/DX = 0.0 ! ! D16 D(15,1,3,12) -3.1864 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 164.5745 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) 18.183 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) -115.898 -DE/DX = 0.0 ! ! D20 D(2,1,6,16) -92.3327 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -35.8433 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 177.7651 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) 43.6841 -DE/DX = 0.0 ! ! D24 D(3,1,6,16) 67.2494 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -79.5306 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 134.0778 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) -0.0032 -DE/DX = 0.0 ! ! D28 D(11,1,6,16) 23.5621 -DE/DX = 0.0 ! ! D29 D(13,1,6,7) -99.9089 -DE/DX = 0.0 ! ! D30 D(13,1,6,8) 113.6995 -DE/DX = 0.0 ! ! D31 D(13,1,6,9) -20.3815 -DE/DX = 0.0 ! ! D32 D(13,1,6,16) 3.1838 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) -82.1918 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) -141.1168 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.8035 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6976 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 155.0108 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0858 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) 0.0061 -DE/DX = 0.0 ! ! D40 D(6,1,11,12) 123.505 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) 177.586 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) 118.661 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) 22.5813 -DE/DX = 0.0 ! ! D44 D(14,1,11,12) 146.0802 -DE/DX = 0.0 ! ! D45 D(15,1,11,4) -156.1253 -DE/DX = 0.0 ! ! D46 D(15,1,11,5) 144.9497 -DE/DX = 0.0 ! ! D47 D(15,1,11,9) 48.87 -DE/DX = 0.0 ! ! D48 D(15,1,11,12) 172.3688 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) 141.1167 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) 82.1916 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) -122.802 -DE/DX = 0.0 ! ! D52 D(2,1,14,16) 113.6993 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) -96.0861 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) -155.0112 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) -0.0048 -DE/DX = 0.0 ! ! D56 D(3,1,14,16) -123.5035 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) -118.6626 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) -177.5878 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) -22.5813 -DE/DX = 0.0 ! ! D60 D(11,1,14,16) -146.0801 -DE/DX = 0.0 ! ! D61 D(13,1,14,7) -144.9513 -DE/DX = 0.0 ! ! D62 D(13,1,14,8) 156.1235 -DE/DX = 0.0 ! ! D63 D(13,1,14,9) -48.87 -DE/DX = 0.0 ! ! D64 D(13,1,14,16) -172.3688 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) 22.575 -DE/DX = 0.0 ! ! D66 D(1,3,9,7) 48.8647 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) 122.779 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) -0.0048 -DE/DX = 0.0 ! ! D69 D(4,3,9,6) 146.0878 -DE/DX = 0.0 ! ! D70 D(4,3,9,7) 172.3776 -DE/DX = 0.0 ! ! D71 D(4,3,9,10) -113.7082 -DE/DX = 0.0 ! ! D72 D(4,3,9,14) 123.5081 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) 177.5893 -DE/DX = 0.0 ! ! D74 D(12,3,9,7) -156.121 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) -82.2067 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) 155.0096 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) 118.6633 -DE/DX = 0.0 ! ! D78 D(13,3,9,7) 144.953 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) -141.1327 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) 96.0835 -DE/DX = 0.0 ! ! D81 D(11,3,13,1) -116.2658 -DE/DX = 0.0 ! ! D82 D(3,5,9,11) -51.7439 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) -22.575 -DE/DX = 0.0 ! ! D84 D(1,6,9,5) -48.8649 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) -122.7773 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) 0.0061 -DE/DX = 0.0 ! ! D87 D(8,6,9,3) -146.0874 -DE/DX = 0.0 ! ! D88 D(8,6,9,5) -172.3772 -DE/DX = 0.0 ! ! D89 D(8,6,9,10) 113.7104 -DE/DX = 0.0 ! ! D90 D(8,6,9,11) -123.5063 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) -118.6648 -DE/DX = 0.0 ! ! D92 D(15,6,9,5) -144.9546 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) 141.133 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) -96.0836 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) -177.5911 -DE/DX = 0.0 ! ! D96 D(16,6,9,5) 156.1191 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) 82.2067 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) -155.0099 -DE/DX = 0.0 ! ! D99 D(14,6,15,1) 116.2646 -DE/DX = 0.0 ! ! D100 D(6,7,9,14) 51.7454 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) -0.0032 -DE/DX = 0.0 ! ! D102 D(6,9,11,4) -23.5728 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) -134.0554 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) 79.539 -DE/DX = 0.0 ! ! D105 D(7,9,11,1) 20.3764 -DE/DX = 0.0 ! ! D106 D(7,9,11,4) -3.1933 -DE/DX = 0.0 ! ! D107 D(7,9,11,12) -113.6758 -DE/DX = 0.0 ! ! D108 D(7,9,11,13) 99.9185 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.856 -DE/DX = 0.0 ! ! D110 D(10,9,11,4) 92.2863 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) -18.1962 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) -164.6019 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) -43.7025 -DE/DX = 0.0 ! ! D114 D(14,9,11,4) -67.2722 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) -177.7547 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) 35.8396 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) 0.0025 -DE/DX = 0.0 ! ! D118 D(3,9,14,8) 23.5705 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -79.5396 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 134.0546 -DE/DX = 0.0 ! ! D121 D(5,9,14,1) -20.3775 -DE/DX = 0.0 ! ! D122 D(5,9,14,8) 3.1906 -DE/DX = 0.0 ! ! D123 D(5,9,14,15) -99.9196 -DE/DX = 0.0 ! ! D124 D(5,9,14,16) 113.6746 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) -115.856 -DE/DX = 0.0 ! ! D126 D(10,9,14,8) -92.288 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) 164.6019 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) 18.1961 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) 43.7024 -DE/DX = 0.0 ! ! D130 D(11,9,14,8) 67.2705 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -35.8397 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 177.7545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406301 0.000293 -0.307885 2 1 0 -1.775562 0.000370 -1.318407 3 6 0 -0.982291 -1.206045 0.235441 4 1 0 -1.296758 -2.125443 -0.226693 5 1 0 -0.850599 -1.278149 1.299126 6 6 0 -0.981809 1.206453 0.235456 7 1 0 -0.850086 1.278496 1.299140 8 1 0 -1.295909 2.125981 -0.226671 9 6 0 1.406227 -0.000283 0.307893 10 1 0 1.774784 -0.000381 1.318678 11 6 0 0.981935 -1.206445 -0.235565 12 1 0 1.295747 -2.125971 0.226753 13 1 0 0.850510 -1.278450 -1.299279 14 6 0 0.982424 1.206071 -0.235519 15 1 0 0.851030 1.278166 -1.299230 16 1 0 1.296606 2.125452 0.226834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389330 2.121122 0.000000 4 H 2.130105 2.437247 1.075989 0.000000 5 H 2.127370 3.056410 1.074229 1.801413 0.000000 6 C 1.389329 2.121124 2.412498 3.378507 2.705893 7 H 2.127372 3.056413 2.705896 3.756925 2.556645 8 H 2.130101 2.437247 3.378505 4.251424 3.756921 9 C 2.879149 3.573322 2.676589 3.479686 2.776464 10 H 3.572816 4.422575 3.198201 4.042082 2.919882 11 C 2.676774 3.198865 2.019909 2.457046 2.391359 12 H 3.479640 4.042497 2.456786 2.631861 2.544718 13 H 2.776912 2.920958 2.391604 2.545308 3.105717 14 C 2.676779 3.198882 3.146460 4.036550 3.447674 15 H 2.776917 2.920979 3.447838 4.165079 4.022654 16 H 3.479646 4.042519 4.036374 5.000133 4.164709 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075988 1.801413 0.000000 9 C 2.676598 2.776472 3.479698 0.000000 10 H 3.198222 2.919905 4.042113 1.075881 0.000000 11 C 3.146462 3.447687 4.036547 1.389315 2.121054 12 H 4.036383 4.164733 5.000137 2.130103 2.437193 13 H 3.447832 4.022658 4.165063 2.127330 3.056377 14 C 2.019908 2.391342 2.457055 1.389315 2.121059 15 H 2.391590 3.105692 2.545294 2.127327 3.056378 16 H 2.456788 2.544693 2.631882 2.130103 2.437200 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801471 0.000000 14 C 2.412515 3.378515 2.705888 0.000000 15 H 2.705884 3.756932 2.556616 1.074217 0.000000 16 H 3.378515 4.251423 3.756936 1.075985 1.801472 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 -1.412660 -0.000024 -0.277329 2 1 0 -1.803725 -0.000040 -1.279614 3 6 0 -0.976716 -1.206262 0.256694 4 1 0 -1.300921 -2.125735 -0.198512 5 1 0 -0.821997 -1.278324 1.317277 6 6 0 -0.976759 1.206236 0.256678 7 1 0 -0.822039 1.278320 1.317259 8 1 0 -1.300997 2.125689 -0.198543 9 6 0 1.412549 0.000019 0.277375 10 1 0 1.802916 0.000014 1.279939 11 6 0 0.976845 -1.206242 -0.256754 12 1 0 1.300799 -2.125693 0.198665 13 1 0 0.822423 -1.278289 -1.317370 14 6 0 0.976811 1.206274 -0.256738 15 1 0 0.822388 1.278327 -1.317353 16 1 0 1.300735 2.125729 0.198693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904685 4.0347911 2.4718498 ********************************************************************** 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 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26129 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95876 2.00076 2.28259 2.30808 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303531 0.407690 0.438449 -0.044479 -0.049699 0.438451 2 H 0.407690 0.468914 -0.042435 -0.002382 0.002276 -0.042435 3 C 0.438449 -0.042435 5.373453 0.387647 0.397051 -0.112799 4 H -0.044479 -0.002382 0.387647 0.471746 -0.024081 0.003386 5 H -0.049699 0.002276 0.397051 -0.024081 0.474434 0.000551 6 C 0.438451 -0.042435 -0.112799 0.003386 0.000551 5.373453 7 H -0.049698 0.002276 0.000551 -0.000042 0.001854 0.397051 8 H -0.044480 -0.002382 0.003386 -0.000062 -0.000042 0.387647 9 C -0.052679 0.000011 -0.055866 0.001084 -0.006393 -0.055865 10 H 0.000011 0.000004 0.000219 -0.000017 0.000402 0.000219 11 C -0.055832 0.000218 0.093273 -0.010552 -0.021065 -0.018448 12 H 0.001084 -0.000016 -0.010568 -0.000291 -0.000568 0.000187 13 H -0.006380 0.000401 -0.021039 -0.000567 0.000964 0.000462 14 C -0.055832 0.000218 -0.018448 0.000187 0.000461 0.093270 15 H -0.006380 0.000401 0.000462 -0.000011 -0.000005 -0.021040 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049698 -0.044480 -0.052679 0.000011 -0.055832 0.001084 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 -0.000016 3 C 0.000551 0.003386 -0.055866 0.000219 0.093273 -0.010568 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010552 -0.000291 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021065 -0.000568 6 C 0.397051 0.387647 -0.055865 0.000219 -0.018448 0.000187 7 H 0.474434 -0.024081 -0.006393 0.000402 0.000461 -0.000011 8 H -0.024081 0.471746 0.001084 -0.000017 0.000187 0.000000 9 C -0.006393 0.001084 5.303588 0.407689 0.438452 -0.044481 10 H 0.000402 -0.000017 0.407689 0.468964 -0.042450 -0.002382 11 C 0.000461 0.000187 0.438452 -0.042450 5.373452 0.387649 12 H -0.000011 0.000000 -0.044481 -0.002382 0.387649 0.471729 13 H -0.000005 -0.000011 -0.049700 0.002277 0.397042 -0.024071 14 C -0.021066 -0.010552 0.438453 -0.042449 -0.112797 0.003386 15 H 0.000964 -0.000567 -0.049701 0.002277 0.000550 -0.000042 16 H -0.000568 -0.000291 -0.044481 -0.002382 0.003386 -0.000062 13 14 15 16 1 C -0.006380 -0.055832 -0.006380 0.001084 2 H 0.000401 0.000218 0.000401 -0.000016 3 C -0.021039 -0.018448 0.000462 0.000187 4 H -0.000567 0.000187 -0.000011 0.000000 5 H 0.000964 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093270 -0.021040 -0.010568 7 H -0.000005 -0.021066 0.000964 -0.000568 8 H -0.000011 -0.010552 -0.000567 -0.000291 9 C -0.049700 0.438453 -0.049701 -0.044481 10 H 0.002277 -0.042449 0.002277 -0.002382 11 C 0.397042 -0.112797 0.000550 0.003386 12 H -0.024071 0.003386 -0.000042 -0.000062 13 H 0.474397 0.000550 0.001855 -0.000042 14 C 0.000550 5.373453 0.397042 0.387649 15 H 0.001855 0.397042 0.474396 -0.024070 16 H -0.000042 0.387649 -0.024070 0.471729 Mulliken atomic charges: 1 1 C -0.224840 2 H 0.207257 3 C -0.433523 4 H 0.218434 5 H 0.223868 6 C -0.433524 7 H 0.223869 8 H 0.218433 9 C -0.224801 10 H 0.207231 11 C -0.433525 12 H 0.218458 13 H 0.223867 14 C -0.433527 15 H 0.223868 16 H 0.218457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017583 3 C 0.008778 6 C 0.008778 9 C -0.017570 11 C 0.008799 14 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8780 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0079 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0047 XZZ= 0.0017 YZZ= 0.0000 YYZ= 0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6149 YYYY= -308.2519 ZZZZ= -86.4861 XXXY= -0.0010 XXXZ= 13.2154 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 2.6616 ZZZY= 0.0001 XXYY= -111.4657 XXZZ= -73.4689 YYZZ= -68.8283 XXYZ= 0.0001 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317683741436D+02 E-N=-1.001877036734D+03 KE= 2.312270891858D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C6H10|SB5009|15-Feb-2012|0||# opt=(ts, modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.4063012767,0.0002927655,-0.3078852434|H,-1.7755617285,0.0003702 664,-1.3184065825|C,-0.9822911976,-1.2060445135,0.2354412631|H,-1.2967 576207,-2.1254431974,-0.2266933988|H,-0.850599333,-1.278148991,1.29912 61422|C,-0.9818089095,1.2064532285,0.2354555687|H,-0.8500855283,1.2784 957272,1.2991402958|H,-1.2959091685,2.1259808389,-0.2266710714|C,1.406 2273807,-0.0002830744,0.3078931649|H,1.7747839633,-0.0003812922,1.3186 784251|C,0.9819347588,-1.2064445345,-0.2355649658|H,1.2957469444,-2.12 5970567,0.2267525691|H,0.8505097123,-1.2784498308,-1.2992788503|C,0.98 24244355,1.206070525,-0.2355191765|H,0.8510304112,1.2781660036,-1.2992 298044|H,1.2966061167,2.1254521156,0.226834104||Version=IA32W-G09RevB. 01|State=1-A|HF=-231.619322|RMSD=2.153e-009|RMSF=5.538e-005|Dipole=-0. 000098,-0.0000071,0.0000061|Quadrupole=-4.0901897,2.4739977,1.616192,0 .0012975,1.384571,-0.0002618|PG=C01 [X(C6H10)]||@ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:40:34 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Computational\Module 3\Part 1\chair\chair ts 2b.chk Charge = 0 Multiplicity = 1 C,0,-1.4063012767,0.0002927655,-0.3078852434 H,0,-1.7755617285,0.0003702664,-1.3184065825 C,0,-0.9822911976,-1.2060445135,0.2354412631 H,0,-1.2967576207,-2.1254431974,-0.2266933988 H,0,-0.850599333,-1.278148991,1.2991261422 C,0,-0.9818089095,1.2064532285,0.2354555687 H,0,-0.8500855283,1.2784957272,1.2991402958 H,0,-1.2959091685,2.1259808389,-0.2266710714 C,0,1.4062273807,-0.0002830744,0.3078931649 H,0,1.7747839633,-0.0003812922,1.3186784251 C,0,0.9819347588,-1.2064445345,-0.2355649658 H,0,1.2957469444,-2.125970567,0.2267525691 H,0,0.8505097123,-1.2784498308,-1.2992788503 C,0,0.9824244355,1.206070525,-0.2355191765 H,0,0.8510304112,1.2781660036,-1.2992298044 H,0,1.2966061167,2.1254521156,0.226834104 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7769 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.6768 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.7769 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0199 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4568 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3916 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.457 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3914 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.6766 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3916 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4568 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.7765 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3913 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1723 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1726 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3678 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 86.7692 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 109.3686 calculate D2E/DX2 analytically ! ! A6 A(2,1,15) 86.7701 calculate D2E/DX2 analytically ! ! A7 A(3,1,6) 120.5057 calculate D2E/DX2 analytically ! ! A8 A(3,1,14) 96.2119 calculate D2E/DX2 analytically ! ! A9 A(3,1,15) 106.9232 calculate D2E/DX2 analytically ! ! A10 A(6,1,11) 96.2123 calculate D2E/DX2 analytically ! ! A11 A(6,1,13) 106.9232 calculate D2E/DX2 analytically ! ! A12 A(11,1,14) 53.5693 calculate D2E/DX2 analytically ! ! A13 A(11,1,15) 59.4583 calculate D2E/DX2 analytically ! ! A14 A(13,1,14) 59.4583 calculate D2E/DX2 analytically ! ! A15 A(13,1,15) 54.8173 calculate D2E/DX2 analytically ! ! A16 A(1,3,4) 118.9971 calculate D2E/DX2 analytically ! ! A17 A(1,3,5) 118.8768 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7873 calculate D2E/DX2 analytically ! ! A19 A(1,3,12) 127.3532 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 113.8132 calculate D2E/DX2 analytically ! ! A21 A(4,3,9) 131.0984 calculate D2E/DX2 analytically ! ! A22 A(4,3,12) 87.1068 calculate D2E/DX2 analytically ! ! A23 A(4,3,13) 85.5545 calculate D2E/DX2 analytically ! ! A24 A(5,3,12) 82.2238 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 122.645 calculate D2E/DX2 analytically ! ! A26 A(9,3,12) 48.8014 calculate D2E/DX2 analytically ! ! A27 A(9,3,13) 49.2424 calculate D2E/DX2 analytically ! ! A28 A(12,3,13) 43.5979 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 118.877 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 118.9969 calculate D2E/DX2 analytically ! ! A31 A(1,6,9) 83.787 calculate D2E/DX2 analytically ! ! A32 A(1,6,16) 127.3535 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8133 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 122.6441 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 82.2223 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 131.0987 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 85.5544 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 87.1079 calculate D2E/DX2 analytically ! ! A39 A(9,6,15) 49.2423 calculate D2E/DX2 analytically ! ! A40 A(9,6,16) 48.8013 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.598 calculate D2E/DX2 analytically ! ! A42 A(3,9,6) 53.5728 calculate D2E/DX2 analytically ! ! A43 A(3,9,7) 59.4663 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3346 calculate D2E/DX2 analytically ! ! A45 A(3,9,14) 96.2207 calculate D2E/DX2 analytically ! ! A46 A(5,9,6) 59.4662 calculate D2E/DX2 analytically ! ! A47 A(5,9,7) 54.8275 calculate D2E/DX2 analytically ! ! A48 A(5,9,10) 86.7321 calculate D2E/DX2 analytically ! ! A49 A(5,9,14) 106.9374 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 109.3354 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 96.2204 calculate D2E/DX2 analytically ! ! A52 A(7,9,10) 86.733 calculate D2E/DX2 analytically ! ! A53 A(7,9,11) 106.9377 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.1668 calculate D2E/DX2 analytically ! ! A55 A(10,9,14) 118.1673 calculate D2E/DX2 analytically ! ! A56 A(11,9,14) 120.5093 calculate D2E/DX2 analytically ! ! A57 A(1,11,4) 48.7971 calculate D2E/DX2 analytically ! ! A58 A(1,11,5) 49.2428 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7803 calculate D2E/DX2 analytically ! ! A60 A(1,11,12) 131.078 calculate D2E/DX2 analytically ! ! A61 A(4,11,5) 43.5959 calculate D2E/DX2 analytically ! ! A62 A(4,11,9) 127.3393 calculate D2E/DX2 analytically ! ! A63 A(4,11,12) 87.0933 calculate D2E/DX2 analytically ! ! A64 A(4,11,13) 82.2437 calculate D2E/DX2 analytically ! ! A65 A(5,11,12) 85.5336 calculate D2E/DX2 analytically ! ! A66 A(5,11,13) 122.6649 calculate D2E/DX2 analytically ! ! A67 A(9,11,12) 118.9985 calculate D2E/DX2 analytically ! ! A68 A(9,11,13) 118.8751 calculate D2E/DX2 analytically ! ! A69 A(12,11,13) 113.8201 calculate D2E/DX2 analytically ! ! A70 A(1,14,7) 49.2429 calculate D2E/DX2 analytically ! ! A71 A(1,14,8) 48.7969 calculate D2E/DX2 analytically ! ! A72 A(1,14,9) 83.7801 calculate D2E/DX2 analytically ! ! A73 A(1,14,16) 131.078 calculate D2E/DX2 analytically ! ! A74 A(7,14,8) 43.596 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 122.6642 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 85.533 calculate D2E/DX2 analytically ! ! A77 A(8,14,9) 127.3396 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 82.2425 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 87.0941 calculate D2E/DX2 analytically ! ! A80 A(9,14,15) 118.8749 calculate D2E/DX2 analytically ! ! A81 A(9,14,16) 118.9985 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8203 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1829 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5744 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) 115.8979 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.3311 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7651 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.8434 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,9) -43.6842 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) -67.2511 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,4) -134.0784 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,5) 79.5301 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,9) 0.0025 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,12) -23.5644 calculate D2E/DX2 analytically ! ! D13 D(15,1,3,4) -113.7004 calculate D2E/DX2 analytically ! ! D14 D(15,1,3,5) 99.9082 calculate D2E/DX2 analytically ! ! D15 D(15,1,3,9) 20.3805 calculate D2E/DX2 analytically ! ! D16 D(15,1,3,12) -3.1864 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,7) 164.5745 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,8) 18.183 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,9) -115.898 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,16) -92.3327 calculate D2E/DX2 analytically ! ! D21 D(3,1,6,7) -35.8433 calculate D2E/DX2 analytically ! ! D22 D(3,1,6,8) 177.7651 calculate D2E/DX2 analytically ! ! D23 D(3,1,6,9) 43.6841 calculate D2E/DX2 analytically ! ! D24 D(3,1,6,16) 67.2494 calculate D2E/DX2 analytically ! ! D25 D(11,1,6,7) -79.5306 calculate D2E/DX2 analytically ! ! D26 D(11,1,6,8) 134.0778 calculate D2E/DX2 analytically ! ! D27 D(11,1,6,9) -0.0032 calculate D2E/DX2 analytically ! ! D28 D(11,1,6,16) 23.5621 calculate D2E/DX2 analytically ! ! D29 D(13,1,6,7) -99.9089 calculate D2E/DX2 analytically ! ! D30 D(13,1,6,8) 113.6995 calculate D2E/DX2 analytically ! ! D31 D(13,1,6,9) -20.3815 calculate D2E/DX2 analytically ! ! D32 D(13,1,6,16) 3.1838 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,4) -82.1918 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,5) -141.1168 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) 122.8035 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -113.6976 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 155.0108 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 96.0858 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,9) 0.0061 calculate D2E/DX2 analytically ! ! D40 D(6,1,11,12) 123.505 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,4) 177.586 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,5) 118.661 calculate D2E/DX2 analytically ! ! D43 D(14,1,11,9) 22.5813 calculate D2E/DX2 analytically ! ! D44 D(14,1,11,12) 146.0802 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,4) -156.1253 calculate D2E/DX2 analytically ! ! D46 D(15,1,11,5) 144.9497 calculate D2E/DX2 analytically ! ! D47 D(15,1,11,9) 48.87 calculate D2E/DX2 analytically ! ! D48 D(15,1,11,12) 172.3688 calculate D2E/DX2 analytically ! ! D49 D(2,1,14,7) 141.1167 calculate D2E/DX2 analytically ! ! D50 D(2,1,14,8) 82.1916 calculate D2E/DX2 analytically ! ! D51 D(2,1,14,9) -122.802 calculate D2E/DX2 analytically ! ! D52 D(2,1,14,16) 113.6993 calculate D2E/DX2 analytically ! ! D53 D(3,1,14,7) -96.0861 calculate D2E/DX2 analytically ! ! D54 D(3,1,14,8) -155.0112 calculate D2E/DX2 analytically ! ! D55 D(3,1,14,9) -0.0048 calculate D2E/DX2 analytically ! ! D56 D(3,1,14,16) -123.5035 calculate D2E/DX2 analytically ! ! D57 D(11,1,14,7) -118.6626 calculate D2E/DX2 analytically ! ! D58 D(11,1,14,8) -177.5878 calculate D2E/DX2 analytically ! ! D59 D(11,1,14,9) -22.5813 calculate D2E/DX2 analytically ! ! D60 D(11,1,14,16) -146.0801 calculate D2E/DX2 analytically ! ! D61 D(13,1,14,7) -144.9513 calculate D2E/DX2 analytically ! ! D62 D(13,1,14,8) 156.1235 calculate D2E/DX2 analytically ! ! D63 D(13,1,14,9) -48.87 calculate D2E/DX2 analytically ! ! D64 D(13,1,14,16) -172.3688 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,6) 22.575 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,7) 48.8647 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) 122.779 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,14) -0.0048 calculate D2E/DX2 analytically ! ! D69 D(4,3,9,6) 146.0878 calculate D2E/DX2 analytically ! ! D70 D(4,3,9,7) 172.3776 calculate D2E/DX2 analytically ! ! D71 D(4,3,9,10) -113.7082 calculate D2E/DX2 analytically ! ! D72 D(4,3,9,14) 123.5081 calculate D2E/DX2 analytically ! ! D73 D(12,3,9,6) 177.5893 calculate D2E/DX2 analytically ! ! D74 D(12,3,9,7) -156.121 calculate D2E/DX2 analytically ! ! D75 D(12,3,9,10) -82.2067 calculate D2E/DX2 analytically ! ! D76 D(12,3,9,14) 155.0096 calculate D2E/DX2 analytically ! ! D77 D(13,3,9,6) 118.6633 calculate D2E/DX2 analytically ! ! D78 D(13,3,9,7) 144.953 calculate D2E/DX2 analytically ! ! D79 D(13,3,9,10) -141.1327 calculate D2E/DX2 analytically ! ! D80 D(13,3,9,14) 96.0835 calculate D2E/DX2 analytically ! ! D81 D(11,3,13,1) -116.2658 calculate D2E/DX2 analytically ! ! D82 D(3,5,9,11) -51.7439 calculate D2E/DX2 analytically ! ! D83 D(1,6,9,3) -22.575 calculate D2E/DX2 analytically ! ! D84 D(1,6,9,5) -48.8649 calculate D2E/DX2 analytically ! ! D85 D(1,6,9,10) -122.7773 calculate D2E/DX2 analytically ! ! D86 D(1,6,9,11) 0.0061 calculate D2E/DX2 analytically ! ! D87 D(8,6,9,3) -146.0874 calculate D2E/DX2 analytically ! ! D88 D(8,6,9,5) -172.3772 calculate D2E/DX2 analytically ! ! D89 D(8,6,9,10) 113.7104 calculate D2E/DX2 analytically ! ! D90 D(8,6,9,11) -123.5063 calculate D2E/DX2 analytically ! ! D91 D(15,6,9,3) -118.6648 calculate D2E/DX2 analytically ! ! D92 D(15,6,9,5) -144.9546 calculate D2E/DX2 analytically ! ! D93 D(15,6,9,10) 141.133 calculate D2E/DX2 analytically ! ! D94 D(15,6,9,11) -96.0836 calculate D2E/DX2 analytically ! ! D95 D(16,6,9,3) -177.5911 calculate D2E/DX2 analytically ! ! D96 D(16,6,9,5) 156.1191 calculate D2E/DX2 analytically ! ! D97 D(16,6,9,10) 82.2067 calculate D2E/DX2 analytically ! ! D98 D(16,6,9,11) -155.0099 calculate D2E/DX2 analytically ! ! D99 D(14,6,15,1) 116.2646 calculate D2E/DX2 analytically ! ! D100 D(6,7,9,14) 51.7454 calculate D2E/DX2 analytically ! ! D101 D(6,9,11,1) -0.0032 calculate D2E/DX2 analytically ! ! D102 D(6,9,11,4) -23.5728 calculate D2E/DX2 analytically ! ! D103 D(6,9,11,12) -134.0554 calculate D2E/DX2 analytically ! ! D104 D(6,9,11,13) 79.539 calculate D2E/DX2 analytically ! ! D105 D(7,9,11,1) 20.3764 calculate D2E/DX2 analytically ! ! D106 D(7,9,11,4) -3.1933 calculate D2E/DX2 analytically ! ! D107 D(7,9,11,12) -113.6758 calculate D2E/DX2 analytically ! ! D108 D(7,9,11,13) 99.9185 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) 115.856 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,4) 92.2863 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,12) -18.1962 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,13) -164.6019 calculate D2E/DX2 analytically ! ! D113 D(14,9,11,1) -43.7025 calculate D2E/DX2 analytically ! ! D114 D(14,9,11,4) -67.2722 calculate D2E/DX2 analytically ! ! D115 D(14,9,11,12) -177.7547 calculate D2E/DX2 analytically ! ! D116 D(14,9,11,13) 35.8396 calculate D2E/DX2 analytically ! ! D117 D(3,9,14,1) 0.0025 calculate D2E/DX2 analytically ! ! D118 D(3,9,14,8) 23.5705 calculate D2E/DX2 analytically ! ! D119 D(3,9,14,15) -79.5396 calculate D2E/DX2 analytically ! ! D120 D(3,9,14,16) 134.0546 calculate D2E/DX2 analytically ! ! D121 D(5,9,14,1) -20.3775 calculate D2E/DX2 analytically ! ! D122 D(5,9,14,8) 3.1906 calculate D2E/DX2 analytically ! ! D123 D(5,9,14,15) -99.9196 calculate D2E/DX2 analytically ! ! D124 D(5,9,14,16) 113.6746 calculate D2E/DX2 analytically ! ! D125 D(10,9,14,1) -115.856 calculate D2E/DX2 analytically ! ! D126 D(10,9,14,8) -92.288 calculate D2E/DX2 analytically ! ! D127 D(10,9,14,15) 164.6019 calculate D2E/DX2 analytically ! ! D128 D(10,9,14,16) 18.1961 calculate D2E/DX2 analytically ! ! D129 D(11,9,14,1) 43.7024 calculate D2E/DX2 analytically ! ! D130 D(11,9,14,8) 67.2705 calculate D2E/DX2 analytically ! ! D131 D(11,9,14,15) -35.8397 calculate D2E/DX2 analytically ! ! D132 D(11,9,14,16) 177.7545 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406301 0.000293 -0.307885 2 1 0 -1.775562 0.000370 -1.318407 3 6 0 -0.982291 -1.206045 0.235441 4 1 0 -1.296758 -2.125443 -0.226693 5 1 0 -0.850599 -1.278149 1.299126 6 6 0 -0.981809 1.206453 0.235456 7 1 0 -0.850086 1.278496 1.299140 8 1 0 -1.295909 2.125981 -0.226671 9 6 0 1.406227 -0.000283 0.307893 10 1 0 1.774784 -0.000381 1.318678 11 6 0 0.981935 -1.206445 -0.235565 12 1 0 1.295747 -2.125971 0.226753 13 1 0 0.850510 -1.278450 -1.299279 14 6 0 0.982424 1.206071 -0.235519 15 1 0 0.851030 1.278166 -1.299230 16 1 0 1.296606 2.125452 0.226834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389330 2.121122 0.000000 4 H 2.130105 2.437247 1.075989 0.000000 5 H 2.127370 3.056410 1.074229 1.801413 0.000000 6 C 1.389329 2.121124 2.412498 3.378507 2.705893 7 H 2.127372 3.056413 2.705896 3.756925 2.556645 8 H 2.130101 2.437247 3.378505 4.251424 3.756921 9 C 2.879149 3.573322 2.676589 3.479686 2.776464 10 H 3.572816 4.422575 3.198201 4.042082 2.919882 11 C 2.676774 3.198865 2.019909 2.457046 2.391359 12 H 3.479640 4.042497 2.456786 2.631861 2.544718 13 H 2.776912 2.920958 2.391604 2.545308 3.105717 14 C 2.676779 3.198882 3.146460 4.036550 3.447674 15 H 2.776917 2.920979 3.447838 4.165079 4.022654 16 H 3.479646 4.042519 4.036374 5.000133 4.164709 6 7 8 9 10 6 C 0.000000 7 H 1.074228 0.000000 8 H 1.075988 1.801413 0.000000 9 C 2.676598 2.776472 3.479698 0.000000 10 H 3.198222 2.919905 4.042113 1.075881 0.000000 11 C 3.146462 3.447687 4.036547 1.389315 2.121054 12 H 4.036383 4.164733 5.000137 2.130103 2.437193 13 H 3.447832 4.022658 4.165063 2.127330 3.056377 14 C 2.019908 2.391342 2.457055 1.389315 2.121059 15 H 2.391590 3.105692 2.545294 2.127327 3.056378 16 H 2.456788 2.544693 2.631882 2.130103 2.437200 11 12 13 14 15 11 C 0.000000 12 H 1.075985 0.000000 13 H 1.074218 1.801471 0.000000 14 C 2.412515 3.378515 2.705888 0.000000 15 H 2.705884 3.756932 2.556616 1.074217 0.000000 16 H 3.378515 4.251423 3.756936 1.075985 1.801472 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 -1.412660 -0.000024 -0.277329 2 1 0 -1.803725 -0.000040 -1.279614 3 6 0 -0.976716 -1.206262 0.256694 4 1 0 -1.300921 -2.125735 -0.198512 5 1 0 -0.821997 -1.278324 1.317277 6 6 0 -0.976759 1.206236 0.256678 7 1 0 -0.822039 1.278320 1.317259 8 1 0 -1.300997 2.125689 -0.198543 9 6 0 1.412549 0.000019 0.277375 10 1 0 1.802916 0.000014 1.279939 11 6 0 0.976845 -1.206242 -0.256754 12 1 0 1.300799 -2.125693 0.198665 13 1 0 0.822423 -1.278289 -1.317370 14 6 0 0.976811 1.206274 -0.256738 15 1 0 0.822388 1.278327 -1.317353 16 1 0 1.300735 2.125729 0.198693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904685 4.0347911 2.4718498 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 231.7683741436 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: H:\Computational\Module 3\Part 1\chair\chair ts 2b.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) = -231.619321977 A.U. after 1 cycles Convg = 0.8691D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.05D-10 5.46D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-12 7.00D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.31D-13 2.49D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.27D-14 7.26D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -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 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14716 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48840 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95876 2.00076 2.28259 2.30807 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303531 0.407690 0.438449 -0.044479 -0.049699 0.438451 2 H 0.407690 0.468914 -0.042435 -0.002382 0.002276 -0.042435 3 C 0.438449 -0.042435 5.373453 0.387647 0.397051 -0.112799 4 H -0.044479 -0.002382 0.387647 0.471746 -0.024081 0.003386 5 H -0.049699 0.002276 0.397051 -0.024081 0.474434 0.000551 6 C 0.438451 -0.042435 -0.112799 0.003386 0.000551 5.373453 7 H -0.049698 0.002276 0.000551 -0.000042 0.001854 0.397051 8 H -0.044480 -0.002382 0.003386 -0.000062 -0.000042 0.387647 9 C -0.052679 0.000011 -0.055866 0.001084 -0.006393 -0.055865 10 H 0.000011 0.000004 0.000219 -0.000017 0.000402 0.000219 11 C -0.055832 0.000218 0.093273 -0.010552 -0.021065 -0.018448 12 H 0.001084 -0.000016 -0.010568 -0.000291 -0.000568 0.000187 13 H -0.006380 0.000401 -0.021039 -0.000567 0.000964 0.000462 14 C -0.055832 0.000218 -0.018448 0.000187 0.000461 0.093270 15 H -0.006380 0.000401 0.000462 -0.000011 -0.000005 -0.021040 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010568 7 8 9 10 11 12 1 C -0.049698 -0.044480 -0.052679 0.000011 -0.055832 0.001084 2 H 0.002276 -0.002382 0.000011 0.000004 0.000218 -0.000016 3 C 0.000551 0.003386 -0.055866 0.000219 0.093273 -0.010568 4 H -0.000042 -0.000062 0.001084 -0.000017 -0.010552 -0.000291 5 H 0.001854 -0.000042 -0.006393 0.000402 -0.021065 -0.000568 6 C 0.397051 0.387647 -0.055865 0.000219 -0.018448 0.000187 7 H 0.474434 -0.024081 -0.006393 0.000402 0.000461 -0.000011 8 H -0.024081 0.471746 0.001084 -0.000017 0.000187 0.000000 9 C -0.006393 0.001084 5.303588 0.407689 0.438452 -0.044481 10 H 0.000402 -0.000017 0.407689 0.468964 -0.042450 -0.002382 11 C 0.000461 0.000187 0.438452 -0.042450 5.373452 0.387649 12 H -0.000011 0.000000 -0.044481 -0.002382 0.387649 0.471729 13 H -0.000005 -0.000011 -0.049700 0.002277 0.397042 -0.024071 14 C -0.021066 -0.010552 0.438453 -0.042449 -0.112797 0.003386 15 H 0.000964 -0.000567 -0.049701 0.002277 0.000550 -0.000042 16 H -0.000568 -0.000291 -0.044481 -0.002382 0.003386 -0.000062 13 14 15 16 1 C -0.006380 -0.055832 -0.006380 0.001084 2 H 0.000401 0.000218 0.000401 -0.000016 3 C -0.021039 -0.018448 0.000462 0.000187 4 H -0.000567 0.000187 -0.000011 0.000000 5 H 0.000964 0.000461 -0.000005 -0.000011 6 C 0.000462 0.093270 -0.021040 -0.010568 7 H -0.000005 -0.021066 0.000964 -0.000568 8 H -0.000011 -0.010552 -0.000567 -0.000291 9 C -0.049700 0.438453 -0.049701 -0.044481 10 H 0.002277 -0.042449 0.002277 -0.002382 11 C 0.397042 -0.112797 0.000550 0.003386 12 H -0.024071 0.003386 -0.000042 -0.000062 13 H 0.474397 0.000550 0.001855 -0.000042 14 C 0.000550 5.373453 0.397042 0.387649 15 H 0.001855 0.397042 0.474396 -0.024070 16 H -0.000042 0.387649 -0.024070 0.471729 Mulliken atomic charges: 1 1 C -0.224840 2 H 0.207257 3 C -0.433523 4 H 0.218434 5 H 0.223868 6 C -0.433524 7 H 0.223869 8 H 0.218433 9 C -0.224801 10 H 0.207231 11 C -0.433525 12 H 0.218458 13 H 0.223867 14 C -0.433527 15 H 0.223868 16 H 0.218457 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017583 3 C 0.008778 6 C 0.008778 9 C -0.017570 11 C 0.008799 14 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212607 2 H 0.027453 3 C 0.084233 4 H 0.018069 5 H -0.009732 6 C 0.084233 7 H -0.009731 8 H 0.018068 9 C -0.212663 10 H 0.027445 11 C 0.084234 12 H 0.018087 13 H -0.009704 14 C 0.084231 15 H -0.009703 16 H 0.018087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185154 2 H 0.000000 3 C 0.092570 4 H 0.000000 5 H 0.000000 6 C 0.092570 7 H 0.000000 8 H 0.000000 9 C -0.185218 10 H 0.000000 11 C 0.092617 12 H 0.000000 13 H 0.000000 14 C 0.092615 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8780 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4172 YY= 3.3276 ZZ= 2.0896 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0079 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0047 XZZ= 0.0017 YZZ= 0.0000 YYZ= 0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6149 YYYY= -308.2519 ZZZZ= -86.4861 XXXY= -0.0010 XXXZ= 13.2154 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= 2.6616 ZZZY= 0.0001 XXYY= -111.4657 XXZZ= -73.4689 YYZZ= -68.8283 XXYZ= 0.0001 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317683741436D+02 E-N=-1.001877037075D+03 KE= 2.312270893031D+02 Exact polarizability: 64.170 0.000 70.930 5.818 0.000 49.759 Approx polarizability: 63.903 0.000 69.178 7.410 0.000 45.876 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 --- -818.0372 -4.8090 -4.5819 -0.0005 -0.0003 0.0004 Low frequencies --- 3.9513 209.4985 396.2004 ****** 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 -- -818.0372 209.4985 396.2004 Red. masses -- 9.8840 2.2185 6.7578 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9255 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8030 Depolar (P) -- 0.7443 0.7464 0.3858 Depolar (U) -- 0.8534 0.8548 0.5568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.15 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.15 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2780 421.9468 496.9510 Red. masses -- 4.3767 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0000 6.3625 0.0000 Raman Activ -- 17.1876 0.0000 3.8584 Depolar (P) -- 0.7500 0.1519 0.5426 Depolar (U) -- 0.8571 0.2638 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1182 575.0035 876.0945 Red. masses -- 1.5773 2.6391 1.6016 Frc consts -- 0.2592 0.5141 0.7243 IR Inten -- 1.2861 0.0000 171.1265 Raman Activ -- 0.0000 36.2707 0.0759 Depolar (P) -- 0.7216 0.7496 0.7217 Depolar (U) -- 0.8383 0.8569 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.04 -0.04 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.04 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.29 0.00 0.16 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 10 11 12 A A A Frequencies -- 876.7336 905.3008 909.7335 Red. masses -- 1.3926 1.1817 1.1449 Frc consts -- 0.6307 0.5706 0.5583 IR Inten -- 1.3403 30.2629 0.0013 Raman Activ -- 9.6895 0.0000 0.7446 Depolar (P) -- 0.7211 0.7500 0.7500 Depolar (U) -- 0.8379 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.39 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.28 0.02 -0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 5 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.12 0.05 0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.28 -0.02 -0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.44 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.34 0.02 0.17 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.34 -0.02 0.17 -0.42 0.02 0.17 -0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2553 1086.9766 1097.1757 Red. masses -- 1.2976 1.9490 1.2746 Frc consts -- 0.7942 1.3568 0.9041 IR Inten -- 3.4364 0.0002 38.3484 Raman Activ -- 0.0000 36.7205 0.0002 Depolar (P) -- 0.5756 0.1279 0.0598 Depolar (U) -- 0.7306 0.2268 0.1129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5476 1135.3516 1137.5863 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3771 2.7741 Raman Activ -- 3.5611 0.0000 0.0000 Depolar (P) -- 0.7500 0.0862 0.7483 Depolar (U) -- 0.8571 0.1587 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.05 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0474 1222.2299 1247.5867 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 -- 21.0206 12.6346 7.7080 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 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.3528 1367.9464 1391.4192 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2699 1.6095 2.1347 IR Inten -- 6.2358 2.9547 0.0000 Raman Activ -- 0.0000 0.0000 23.9107 Depolar (P) -- 0.1435 0.7499 0.2114 Depolar (U) -- 0.2510 0.8571 0.3491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9898 1414.3151 1575.2523 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1675 4.8911 Raman Activ -- 26.1160 0.0000 0.0000 Depolar (P) -- 0.7500 0.4682 0.7499 Depolar (U) -- 0.8571 0.6378 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9655 1677.6844 1679.4042 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3747 2.0323 IR Inten -- 0.0000 0.2014 11.5240 Raman Activ -- 18.2387 0.0000 0.0063 Depolar (P) -- 0.7500 0.7496 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 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.33 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6438 1731.8949 3299.2289 Red. masses -- 1.2184 2.5151 1.0606 Frc consts -- 2.0276 4.4447 6.8016 IR Inten -- 0.0040 0.0000 18.9704 Raman Activ -- 18.7639 3.2936 0.0023 Depolar (P) -- 0.7470 0.7500 0.1610 Depolar (U) -- 0.8552 0.8571 0.2773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 5 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 -0.11 0.32 -0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 14 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.25 16 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 34 35 36 A A A Frequencies -- 3299.7807 3303.9725 3306.1570 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8413 6.8078 IR Inten -- 0.0011 0.0002 42.1590 Raman Activ -- 48.8147 146.6062 0.0012 Depolar (P) -- 0.7500 0.2775 0.7308 Depolar (U) -- 0.8571 0.4344 0.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.32 0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 8 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6724 3319.3215 3372.6040 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7392 0.0006 6.2038 Raman Activ -- 0.0127 322.4662 0.0085 Depolar (P) -- 0.0856 0.1389 0.7495 Depolar (U) -- 0.1577 0.2439 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2057 3378.6154 3383.1107 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0050 0.0004 43.2879 Raman Activ -- 124.6649 93.1831 0.0136 Depolar (P) -- 0.6449 0.7500 0.6876 Depolar (U) -- 0.7841 0.8571 0.8149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.28 -0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.37 16 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14967 447.29483 730.11767 X 0.99990 -0.00001 0.01385 Y 0.00001 1.00000 0.00000 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 4.03479 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.0 (Joules/Mol) 95.77438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.04 603.25 607.09 715.00 (Kelvin) 759.84 827.30 1260.50 1261.42 1302.52 1308.90 1466.48 1563.92 1578.59 1593.51 1633.52 1636.73 1676.24 1758.51 1795.00 1823.44 1968.17 2001.94 2031.54 2034.88 2266.43 2310.62 2413.81 2416.29 2418.07 2491.81 4746.85 4747.64 4753.67 4756.82 4771.95 4775.76 4852.42 4860.48 4861.07 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= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460392 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.885 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810305D-57 -57.091351 -131.457694 Total V=0 0.129322D+14 13.111672 30.190741 Vib (Bot) 0.216139D-69 -69.665267 -160.410206 Vib (Bot) 1 0.948246D+00 -0.023079 -0.053141 Vib (Bot) 2 0.451112D+00 -0.345716 -0.796040 Vib (Bot) 3 0.419021D+00 -0.377764 -0.869834 Vib (Bot) 4 0.415521D+00 -0.381407 -0.878222 Vib (Bot) 5 0.331617D+00 -0.479363 -1.103775 Vib (Bot) 6 0.303358D+00 -0.518044 -1.192840 Vib (Bot) 7 0.266336D+00 -0.574571 -1.322997 Vib (V=0) 0.344950D+01 0.537756 1.238230 Vib (V=0) 1 0.157199D+01 0.196451 0.452345 Vib (V=0) 2 0.117343D+01 0.069456 0.159927 Vib (V=0) 3 0.115236D+01 0.061590 0.141815 Vib (V=0) 4 0.115012D+01 0.060744 0.139867 Vib (V=0) 5 0.109997D+01 0.041383 0.095287 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106651D+01 0.027965 0.064393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108119 11.761878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178533 -0.000000401 -0.000082800 2 1 -0.000081174 0.000000353 0.000035410 3 6 -0.000047066 0.000031843 0.000073991 4 1 0.000030703 -0.000012625 -0.000011981 5 1 -0.000054970 0.000008031 0.000021035 6 6 -0.000047730 -0.000032298 0.000074968 7 1 -0.000056125 -0.000008267 0.000021465 8 1 0.000031389 0.000013038 -0.000011995 9 6 -0.000169441 -0.000000081 0.000110467 10 1 0.000100378 0.000000476 -0.000042199 11 6 0.000027427 0.000036659 -0.000066805 12 1 -0.000017858 -0.000012482 0.000001280 13 1 0.000047535 -0.000001193 -0.000027734 14 6 0.000028103 -0.000037273 -0.000067815 15 1 0.000048262 0.000001592 -0.000028520 16 1 -0.000017966 0.000012628 0.000001232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178533 RMS 0.000055380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026216 RMS 0.000007984 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02390 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19810 0.23521 Eigenvalues --- 0.23616 0.25288 0.26365 0.26504 0.26732 Eigenvalues --- 0.28235 0.29834 0.31413 0.31582 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R11 R25 R14 R22 1 -0.30514 0.30514 -0.20042 0.20042 -0.19959 R12 R16 R24 R13 R21 1 0.19959 0.12185 -0.12184 0.11946 -0.11945 Angle between quadratic step and forces= 32.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027173 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R3 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R4 5.05837 -0.00002 0.00000 -0.00003 -0.00003 5.05834 R5 5.24760 0.00000 0.00000 -0.00007 -0.00007 5.24753 R6 5.05838 -0.00002 0.00000 -0.00004 -0.00004 5.05834 R7 5.24761 0.00000 0.00000 -0.00008 -0.00008 5.24753 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05802 -0.00001 0.00000 0.00032 0.00032 5.05834 R11 3.81707 0.00001 0.00000 0.00099 0.00099 3.81806 R12 4.64265 0.00000 0.00000 0.00066 0.00066 4.64331 R13 4.51948 0.00003 0.00000 0.00122 0.00122 4.52070 R14 4.64314 0.00000 0.00000 0.00016 0.00016 4.64331 R15 5.24676 0.00000 0.00000 0.00077 0.00077 5.24753 R16 4.51901 0.00003 0.00000 0.00168 0.00168 4.52070 R17 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 5.05804 -0.00001 0.00000 0.00031 0.00031 5.05834 R20 3.81707 0.00001 0.00000 0.00099 0.00099 3.81806 R21 4.51945 0.00003 0.00000 0.00125 0.00125 4.52070 R22 4.64266 0.00000 0.00000 0.00065 0.00065 4.64331 R23 5.24677 0.00000 0.00000 0.00076 0.00076 5.24753 R24 4.51898 0.00003 0.00000 0.00172 0.00172 4.52070 R25 4.64316 0.00000 0.00000 0.00015 0.00015 4.64331 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R28 2.62542 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R31 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06250 0.00000 0.00000 0.00033 0.00033 2.06283 A2 2.06250 0.00000 0.00000 0.00033 0.00033 2.06283 A3 1.90883 0.00001 0.00000 0.00079 0.00079 1.90962 A4 1.51441 0.00001 0.00000 0.00079 0.00079 1.51520 A5 1.90884 0.00001 0.00000 0.00078 0.00078 1.90962 A6 1.51442 0.00001 0.00000 0.00078 0.00078 1.51520 A7 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A8 1.67922 0.00000 0.00000 0.00022 0.00022 1.67943 A9 1.86616 0.00000 0.00000 0.00024 0.00024 1.86640 A10 1.67922 0.00000 0.00000 0.00021 0.00021 1.67943 A11 1.86616 0.00000 0.00000 0.00024 0.00024 1.86640 A12 0.93496 0.00000 0.00000 -0.00007 -0.00007 0.93489 A13 1.03774 0.00000 0.00000 -0.00013 -0.00013 1.03761 A14 1.03774 0.00000 0.00000 -0.00013 -0.00013 1.03761 A15 0.95674 -0.00001 0.00000 -0.00023 -0.00023 0.95651 A16 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A17 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A18 1.46236 0.00000 0.00000 -0.00021 -0.00021 1.46216 A19 2.22273 0.00000 0.00000 -0.00045 -0.00045 2.22228 A20 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A21 2.28810 -0.00001 0.00000 -0.00047 -0.00047 2.28763 A22 1.52030 -0.00001 0.00000 -0.00049 -0.00049 1.51981 A23 1.49321 0.00000 0.00000 -0.00023 -0.00023 1.49297 A24 1.43508 0.00001 0.00000 0.00061 0.00061 1.43568 A25 2.14056 0.00001 0.00000 0.00036 0.00036 2.14092 A26 0.85174 0.00000 0.00000 -0.00006 -0.00006 0.85169 A27 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A28 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A29 2.07480 0.00000 0.00000 -0.00005 -0.00005 2.07474 A30 2.07689 0.00000 0.00000 0.00019 0.00019 2.07707 A31 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A32 2.22274 0.00000 0.00000 -0.00046 -0.00046 2.22228 A33 1.98642 0.00000 0.00000 0.00010 0.00010 1.98651 A34 2.14054 0.00001 0.00000 0.00037 0.00037 2.14092 A35 1.43505 0.00001 0.00000 0.00063 0.00063 1.43568 A36 2.28810 -0.00001 0.00000 -0.00047 -0.00047 2.28763 A37 1.49321 0.00000 0.00000 -0.00023 -0.00023 1.49297 A38 1.52032 -0.00001 0.00000 -0.00051 -0.00051 1.51981 A39 0.85944 0.00000 0.00000 -0.00014 -0.00014 0.85930 A40 0.85174 0.00000 0.00000 -0.00006 -0.00006 0.85169 A41 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A42 0.93502 0.00000 0.00000 -0.00013 -0.00013 0.93489 A43 1.03788 -0.00001 0.00000 -0.00027 -0.00027 1.03761 A44 1.90825 0.00001 0.00000 0.00137 0.00137 1.90962 A45 1.67937 0.00000 0.00000 0.00007 0.00007 1.67943 A46 1.03788 -0.00001 0.00000 -0.00027 -0.00027 1.03761 A47 0.95692 -0.00001 0.00000 -0.00041 -0.00041 0.95651 A48 1.51376 0.00001 0.00000 0.00144 0.00144 1.51520 A49 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A50 1.90826 0.00001 0.00000 0.00136 0.00136 1.90962 A51 1.67936 0.00000 0.00000 0.00007 0.00007 1.67943 A52 1.51378 0.00001 0.00000 0.00142 0.00142 1.51520 A53 1.86641 0.00000 0.00000 -0.00001 -0.00001 1.86640 A54 2.06240 0.00001 0.00000 0.00043 0.00043 2.06283 A55 2.06241 0.00001 0.00000 0.00042 0.00042 2.06283 A56 2.10328 0.00000 0.00000 -0.00014 -0.00014 2.10314 A57 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A58 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A59 1.46224 0.00000 0.00000 -0.00008 -0.00008 1.46216 A60 2.28774 0.00000 0.00000 -0.00011 -0.00011 2.28763 A61 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A62 2.22249 0.00000 0.00000 -0.00021 -0.00021 2.22228 A63 1.52006 -0.00001 0.00000 -0.00026 -0.00026 1.51981 A64 1.43542 0.00001 0.00000 0.00026 0.00026 1.43568 A65 1.49284 0.00000 0.00000 0.00013 0.00013 1.49297 A66 2.14091 0.00001 0.00000 0.00001 0.00001 2.14092 A67 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A68 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A69 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 A70 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A71 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A72 1.46224 0.00000 0.00000 -0.00008 -0.00008 1.46216 A73 2.28774 0.00000 0.00000 -0.00011 -0.00011 2.28763 A74 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A75 2.14089 0.00001 0.00000 0.00002 0.00002 2.14092 A76 1.49283 0.00000 0.00000 0.00014 0.00014 1.49297 A77 2.22250 0.00000 0.00000 -0.00022 -0.00022 2.22228 A78 1.43540 0.00001 0.00000 0.00028 0.00028 1.43568 A79 1.52008 -0.00001 0.00000 -0.00027 -0.00027 1.51981 A80 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A81 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A82 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -0.31735 0.00002 0.00000 0.00179 0.00179 -0.31557 D2 -2.87236 0.00002 0.00000 0.00133 0.00133 -2.87104 D3 2.02280 0.00001 0.00000 0.00116 0.00116 2.02396 D4 1.61148 0.00001 0.00000 0.00082 0.00082 1.61230 D5 -3.10259 0.00000 0.00000 -0.00010 -0.00010 -3.10268 D6 0.62559 0.00000 0.00000 -0.00055 -0.00055 0.62503 D7 -0.76243 -0.00001 0.00000 -0.00073 -0.00073 -0.76316 D8 -1.17375 -0.00002 0.00000 -0.00106 -0.00106 -1.17482 D9 -2.34011 0.00001 0.00000 0.00059 0.00059 -2.33952 D10 1.38806 0.00001 0.00000 0.00013 0.00013 1.38819 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 -0.41128 0.00000 0.00000 -0.00038 -0.00038 -0.41166 D13 -1.98445 0.00001 0.00000 0.00061 0.00061 -1.98384 D14 1.74373 0.00001 0.00000 0.00015 0.00015 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 14:40:51 2012.