Entering Link 1 = C:\G09W\l1.exe PID= 4536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\CHAIR_TS_3RD_OPT.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.08133 1.21202 0.25307 C 1.45167 -0.00663 -0.31226 H 1.37799 2.13024 -0.21866 H 0.9305 1.2758 1.31374 H 1.80851 -0.00122 -1.32736 C 1.1189 -1.20621 0.25209 H 0.90716 -1.27414 1.30081 H 1.38177 -2.12983 -0.22804 C -1.08088 1.21233 -0.25305 C -1.45156 -0.00619 0.31228 H -1.37759 2.13064 0.2185 H -0.92998 1.27599 -1.31373 H -1.80872 -0.00068 1.32726 C -1.11933 -1.2059 -0.25209 H -0.90774 -1.27391 -1.30083 H -1.38264 -2.1294 0.22805 The following ModRedundant input section has been read: B 6 14 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 estimate D2E/DX2 ! ! R2 R(1,3) 1.0741 estimate D2E/DX2 ! ! R3 R(1,4) 1.0732 estimate D2E/DX2 ! ! R4 R(1,9) 2.2207 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.8112 estimate D2E/DX2 ! ! R6 R(1,11) 2.6251 estimate D2E/DX2 ! ! R7 R(1,12) 2.5504 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3668 estimate D2E/DX2 ! ! R10 R(2,9) 2.8113 estimate D2E/DX2 ! ! R11 R(2,12) 2.8845 estimate D2E/DX2 ! ! R12 R(2,14) 2.8376 estimate D2E/DX2 ! ! R13 R(2,15) 2.8548 estimate D2E/DX2 ! ! R14 R(3,9) 2.6248 estimate D2E/DX2 ! ! R15 R(4,9) 2.5504 estimate D2E/DX2 ! ! R16 R(4,10) 2.8845 estimate D2E/DX2 ! ! R17 R(6,7) 1.072 estimate D2E/DX2 ! ! R18 R(6,8) 1.0736 estimate D2E/DX2 ! ! R19 R(6,10) 2.8374 estimate D2E/DX2 ! ! R20 R(6,14) 2.2943 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5541 estimate D2E/DX2 ! ! R22 R(6,16) 2.6666 estimate D2E/DX2 ! ! R23 R(7,10) 2.8545 estimate D2E/DX2 ! ! R24 R(7,14) 2.554 estimate D2E/DX2 ! ! R25 R(8,14) 2.6664 estimate D2E/DX2 ! ! R26 R(9,10) 1.3935 estimate D2E/DX2 ! ! R27 R(9,11) 1.0741 estimate D2E/DX2 ! ! R28 R(9,12) 1.0733 estimate D2E/DX2 ! ! R29 R(10,13) 1.076 estimate D2E/DX2 ! ! R30 R(10,14) 1.3668 estimate D2E/DX2 ! ! R31 R(14,15) 1.072 estimate D2E/DX2 ! ! R32 R(14,16) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7387 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.3576 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.4744 estimate D2E/DX2 ! ! A4 A(2,1,11) 123.3407 estimate D2E/DX2 ! ! A5 A(3,1,4) 114.9642 estimate D2E/DX2 ! ! A6 A(3,1,10) 128.9434 estimate D2E/DX2 ! ! A7 A(3,1,11) 87.3503 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.7887 estimate D2E/DX2 ! ! A9 A(4,1,11) 81.9856 estimate D2E/DX2 ! ! A10 A(4,1,12) 119.6583 estimate D2E/DX2 ! ! A11 A(10,1,11) 46.2097 estimate D2E/DX2 ! ! A12 A(10,1,12) 46.6271 estimate D2E/DX2 ! ! A13 A(11,1,12) 40.9248 estimate D2E/DX2 ! ! A14 A(1,2,5) 117.8048 estimate D2E/DX2 ! ! A15 A(1,2,6) 122.3649 estimate D2E/DX2 ! ! A16 A(1,2,14) 96.9043 estimate D2E/DX2 ! ! A17 A(1,2,15) 108.0018 estimate D2E/DX2 ! ! A18 A(5,2,6) 118.3379 estimate D2E/DX2 ! ! A19 A(5,2,9) 108.4483 estimate D2E/DX2 ! ! A20 A(5,2,12) 86.7927 estimate D2E/DX2 ! ! A21 A(5,2,14) 108.821 estimate D2E/DX2 ! ! A22 A(5,2,15) 87.1133 estimate D2E/DX2 ! ! A23 A(6,2,9) 98.7733 estimate D2E/DX2 ! ! A24 A(6,2,12) 109.4257 estimate D2E/DX2 ! ! A25 A(9,2,14) 50.6974 estimate D2E/DX2 ! ! A26 A(9,2,15) 56.9922 estimate D2E/DX2 ! ! A27 A(12,2,14) 56.4401 estimate D2E/DX2 ! ! A28 A(12,2,15) 52.755 estimate D2E/DX2 ! ! A29 A(2,6,7) 120.5043 estimate D2E/DX2 ! ! A30 A(2,6,8) 120.7141 estimate D2E/DX2 ! ! A31 A(2,6,10) 81.8442 estimate D2E/DX2 ! ! A32 A(2,6,16) 121.9054 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.5515 estimate D2E/DX2 ! ! A34 A(7,6,15) 115.8738 estimate D2E/DX2 ! ! A35 A(7,6,16) 78.5564 estimate D2E/DX2 ! ! A36 A(8,6,10) 126.5215 estimate D2E/DX2 ! ! A37 A(8,6,15) 84.2363 estimate D2E/DX2 ! ! A38 A(8,6,16) 85.861 estimate D2E/DX2 ! ! A39 A(10,6,15) 45.9949 estimate D2E/DX2 ! ! A40 A(10,6,16) 45.3126 estimate D2E/DX2 ! ! A41 A(15,6,16) 40.6207 estimate D2E/DX2 ! ! A42 A(2,9,3) 46.212 estimate D2E/DX2 ! ! A43 A(2,9,4) 46.6275 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.4738 estimate D2E/DX2 ! ! A45 A(2,9,11) 128.962 estimate D2E/DX2 ! ! A46 A(3,9,4) 40.9274 estimate D2E/DX2 ! ! A47 A(3,9,10) 123.3441 estimate D2E/DX2 ! ! A48 A(3,9,11) 87.3654 estimate D2E/DX2 ! ! A49 A(3,9,12) 81.9806 estimate D2E/DX2 ! ! A50 A(4,9,11) 85.8064 estimate D2E/DX2 ! ! A51 A(4,9,12) 119.6547 estimate D2E/DX2 ! ! A52 A(10,9,11) 119.7375 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.3544 estimate D2E/DX2 ! ! A54 A(11,9,12) 114.9614 estimate D2E/DX2 ! ! A55 A(1,10,6) 50.6989 estimate D2E/DX2 ! ! A56 A(1,10,7) 56.9949 estimate D2E/DX2 ! ! A57 A(1,10,13) 108.4646 estimate D2E/DX2 ! ! A58 A(1,10,14) 98.7807 estimate D2E/DX2 ! ! A59 A(4,10,6) 56.4423 estimate D2E/DX2 ! ! A60 A(4,10,7) 52.7583 estimate D2E/DX2 ! ! A61 A(4,10,13) 86.8095 estimate D2E/DX2 ! ! A62 A(4,10,14) 109.4341 estimate D2E/DX2 ! ! A63 A(6,10,9) 96.906 estimate D2E/DX2 ! ! A64 A(6,10,13) 108.8373 estimate D2E/DX2 ! ! A65 A(7,10,9) 108.0052 estimate D2E/DX2 ! ! A66 A(7,10,13) 87.128 estimate D2E/DX2 ! ! A67 A(9,10,13) 117.8076 estimate D2E/DX2 ! ! A68 A(9,10,14) 122.3683 estimate D2E/DX2 ! ! A69 A(13,10,14) 118.338 estimate D2E/DX2 ! ! A70 A(2,14,7) 45.994 estimate D2E/DX2 ! ! A71 A(2,14,8) 45.3126 estimate D2E/DX2 ! ! A72 A(2,14,10) 81.8378 estimate D2E/DX2 ! ! A73 A(2,14,16) 126.5289 estimate D2E/DX2 ! ! A74 A(7,14,8) 40.6227 estimate D2E/DX2 ! ! A75 A(7,14,15) 115.8821 estimate D2E/DX2 ! ! A76 A(7,14,16) 84.2439 estimate D2E/DX2 ! ! A77 A(8,14,10) 121.899 estimate D2E/DX2 ! ! A78 A(8,14,15) 78.5629 estimate D2E/DX2 ! ! A79 A(8,14,16) 85.8691 estimate D2E/DX2 ! ! A80 A(10,14,15) 120.5037 estimate D2E/DX2 ! ! A81 A(10,14,16) 120.7119 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.5517 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -15.0772 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.102 estimate D2E/DX2 ! ! D3 D(3,1,2,14) -130.6237 estimate D2E/DX2 ! ! D4 D(3,1,2,15) -111.479 estimate D2E/DX2 ! ! D5 D(4,1,2,5) -166.6032 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 27.576 estimate D2E/DX2 ! ! D7 D(4,1,2,14) 77.8503 estimate D2E/DX2 ! ! D8 D(4,1,2,15) 96.995 estimate D2E/DX2 ! ! D9 D(10,1,2,5) 115.8204 estimate D2E/DX2 ! ! D10 D(10,1,2,6) -50.0004 estimate D2E/DX2 ! ! D11 D(10,1,2,14) 0.274 estimate D2E/DX2 ! ! D12 D(10,1,2,15) 19.4187 estimate D2E/DX2 ! ! D13 D(11,1,2,5) 93.1095 estimate D2E/DX2 ! ! D14 D(11,1,2,6) -72.7113 estimate D2E/DX2 ! ! D15 D(11,1,2,14) -22.4369 estimate D2E/DX2 ! ! D16 D(11,1,2,15) -3.2923 estimate D2E/DX2 ! ! D17 D(2,1,10,6) 23.7529 estimate D2E/DX2 ! ! D18 D(2,1,10,7) 49.5951 estimate D2E/DX2 ! ! D19 D(2,1,10,13) 123.3425 estimate D2E/DX2 ! ! D20 D(2,1,10,14) -0.5714 estimate D2E/DX2 ! ! D21 D(3,1,10,6) 146.2027 estimate D2E/DX2 ! ! D22 D(3,1,10,7) 172.0448 estimate D2E/DX2 ! ! D23 D(3,1,10,13) -114.2078 estimate D2E/DX2 ! ! D24 D(3,1,10,14) 121.8784 estimate D2E/DX2 ! ! D25 D(11,1,10,6) 177.214 estimate D2E/DX2 ! ! D26 D(11,1,10,7) -156.9438 estimate D2E/DX2 ! ! D27 D(11,1,10,13) -83.1965 estimate D2E/DX2 ! ! D28 D(11,1,10,14) 152.8897 estimate D2E/DX2 ! ! D29 D(12,1,10,6) 119.5059 estimate D2E/DX2 ! ! D30 D(12,1,10,7) 145.348 estimate D2E/DX2 ! ! D31 D(12,1,10,13) -140.9046 estimate D2E/DX2 ! ! D32 D(12,1,10,14) 95.1816 estimate D2E/DX2 ! ! D33 D(1,2,6,7) -23.8376 estimate D2E/DX2 ! ! D34 D(1,2,6,8) 177.3665 estimate D2E/DX2 ! ! D35 D(1,2,6,10) 49.4758 estimate D2E/DX2 ! ! D36 D(1,2,6,16) 71.6443 estimate D2E/DX2 ! ! D37 D(5,2,6,7) 170.4137 estimate D2E/DX2 ! ! D38 D(5,2,6,8) 11.6178 estimate D2E/DX2 ! ! D39 D(5,2,6,10) -116.2729 estimate D2E/DX2 ! ! D40 D(5,2,6,16) -94.1044 estimate D2E/DX2 ! ! D41 D(9,2,6,7) -73.0336 estimate D2E/DX2 ! ! D42 D(9,2,6,8) 128.1705 estimate D2E/DX2 ! ! D43 D(9,2,6,10) 0.2798 estimate D2E/DX2 ! ! D44 D(9,2,6,16) 22.4483 estimate D2E/DX2 ! ! D45 D(12,2,6,7) -92.5335 estimate D2E/DX2 ! ! D46 D(12,2,6,8) 108.6706 estimate D2E/DX2 ! ! D47 D(12,2,6,10) -19.22 estimate D2E/DX2 ! ! D48 D(12,2,6,16) 2.9484 estimate D2E/DX2 ! ! D49 D(5,2,9,3) -83.1996 estimate D2E/DX2 ! ! D50 D(5,2,9,4) -140.9103 estimate D2E/DX2 ! ! D51 D(5,2,9,10) 123.3345 estimate D2E/DX2 ! ! D52 D(5,2,9,11) -114.2112 estimate D2E/DX2 ! ! D53 D(6,2,9,3) 152.897 estimate D2E/DX2 ! ! D54 D(6,2,9,4) 95.1864 estimate D2E/DX2 ! ! D55 D(6,2,9,10) -0.5689 estimate D2E/DX2 ! ! D56 D(6,2,9,11) 121.8854 estimate D2E/DX2 ! ! D57 D(14,2,9,3) 177.22 estimate D2E/DX2 ! ! D58 D(14,2,9,4) 119.5093 estimate D2E/DX2 ! ! D59 D(14,2,9,10) 23.7541 estimate D2E/DX2 ! ! D60 D(14,2,9,11) 146.2084 estimate D2E/DX2 ! ! D61 D(15,2,9,3) -156.9389 estimate D2E/DX2 ! ! D62 D(15,2,9,4) 145.3505 estimate D2E/DX2 ! ! D63 D(15,2,9,10) 49.5952 estimate D2E/DX2 ! ! D64 D(15,2,9,11) 172.0495 estimate D2E/DX2 ! ! D65 D(9,2,12,1) 53.8151 estimate D2E/DX2 ! ! D66 D(1,2,14,7) -95.7131 estimate D2E/DX2 ! ! D67 D(1,2,14,8) -153.7835 estimate D2E/DX2 ! ! D68 D(1,2,14,10) -0.5644 estimate D2E/DX2 ! ! D69 D(1,2,14,16) -122.965 estimate D2E/DX2 ! ! D70 D(5,2,14,7) 141.7609 estimate D2E/DX2 ! ! D71 D(5,2,14,8) 83.6905 estimate D2E/DX2 ! ! D72 D(5,2,14,10) -123.0903 estimate D2E/DX2 ! ! D73 D(5,2,14,16) 114.509 estimate D2E/DX2 ! ! D74 D(9,2,14,7) -119.4352 estimate D2E/DX2 ! ! D75 D(9,2,14,8) -177.5056 estimate D2E/DX2 ! ! D76 D(9,2,14,10) -24.2864 estimate D2E/DX2 ! ! D77 D(9,2,14,16) -146.6871 estimate D2E/DX2 ! ! D78 D(12,2,14,7) -145.5191 estimate D2E/DX2 ! ! D79 D(12,2,14,8) 156.4105 estimate D2E/DX2 ! ! D80 D(12,2,14,10) -50.3703 estimate D2E/DX2 ! ! D81 D(12,2,14,16) -172.771 estimate D2E/DX2 ! ! D82 D(1,4,9,10) 115.8102 estimate D2E/DX2 ! ! D83 D(2,6,10,1) -24.285 estimate D2E/DX2 ! ! D84 D(2,6,10,4) -50.3674 estimate D2E/DX2 ! ! D85 D(2,6,10,9) -0.562 estimate D2E/DX2 ! ! D86 D(2,6,10,13) -123.0978 estimate D2E/DX2 ! ! D87 D(8,6,10,1) -146.6913 estimate D2E/DX2 ! ! D88 D(8,6,10,4) -172.7737 estimate D2E/DX2 ! ! D89 D(8,6,10,9) -122.9683 estimate D2E/DX2 ! ! D90 D(8,6,10,13) 114.4958 estimate D2E/DX2 ! ! D91 D(15,6,10,1) -119.4387 estimate D2E/DX2 ! ! D92 D(15,6,10,4) -145.5211 estimate D2E/DX2 ! ! D93 D(15,6,10,9) -95.7157 estimate D2E/DX2 ! ! D94 D(15,6,10,13) 141.7485 estimate D2E/DX2 ! ! D95 D(16,6,10,1) -177.5056 estimate D2E/DX2 ! ! D96 D(16,6,10,4) 156.412 estimate D2E/DX2 ! ! D97 D(16,6,10,9) -153.7826 estimate D2E/DX2 ! ! D98 D(16,6,10,13) 83.6816 estimate D2E/DX2 ! ! D99 D(14,6,15,2) 115.1245 estimate D2E/DX2 ! ! D100 D(6,7,10,14) 56.1575 estimate D2E/DX2 ! ! D101 D(2,9,10,6) 0.2728 estimate D2E/DX2 ! ! D102 D(2,9,10,7) 19.4186 estimate D2E/DX2 ! ! D103 D(2,9,10,13) 115.841 estimate D2E/DX2 ! ! D104 D(2,9,10,14) -50.0091 estimate D2E/DX2 ! ! D105 D(3,9,10,6) -22.4359 estimate D2E/DX2 ! ! D106 D(3,9,10,7) -3.2901 estimate D2E/DX2 ! ! D107 D(3,9,10,13) 93.1323 estimate D2E/DX2 ! ! D108 D(3,9,10,14) -72.7178 estimate D2E/DX2 ! ! D109 D(11,9,10,6) -130.6463 estimate D2E/DX2 ! ! D110 D(11,9,10,7) -111.5005 estimate D2E/DX2 ! ! D111 D(11,9,10,13) -15.0781 estimate D2E/DX2 ! ! D112 D(11,9,10,14) 179.0718 estimate D2E/DX2 ! ! D113 D(12,9,10,6) 77.8444 estimate D2E/DX2 ! ! D114 D(12,9,10,7) 96.9902 estimate D2E/DX2 ! ! D115 D(12,9,10,13) -166.5874 estimate D2E/DX2 ! ! D116 D(12,9,10,14) 27.5625 estimate D2E/DX2 ! ! D117 D(1,10,14,2) 0.281 estimate D2E/DX2 ! ! D118 D(1,10,14,8) 22.4491 estimate D2E/DX2 ! ! D119 D(1,10,14,15) -73.037 estimate D2E/DX2 ! ! D120 D(1,10,14,16) 128.1758 estimate D2E/DX2 ! ! D121 D(4,10,14,2) -19.2185 estimate D2E/DX2 ! ! D122 D(4,10,14,8) 2.9496 estimate D2E/DX2 ! ! D123 D(4,10,14,15) -92.5365 estimate D2E/DX2 ! ! D124 D(4,10,14,16) 108.6763 estimate D2E/DX2 ! ! D125 D(9,10,14,2) 49.4819 estimate D2E/DX2 ! ! D126 D(9,10,14,8) 71.65 estimate D2E/DX2 ! ! D127 D(9,10,14,15) -23.8361 estimate D2E/DX2 ! ! D128 D(9,10,14,16) 177.3767 estimate D2E/DX2 ! ! D129 D(13,10,14,2) -116.2966 estimate D2E/DX2 ! ! D130 D(13,10,14,8) -94.1286 estimate D2E/DX2 ! ! D131 D(13,10,14,15) 170.3853 estimate D2E/DX2 ! ! D132 D(13,10,14,16) 11.5981 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 1.081328 1.212016 0.253066 2 6 0 1.451665 -0.006629 -0.312256 3 1 0 1.377988 2.130241 -0.218658 4 1 0 0.930497 1.275800 1.313740 5 1 0 1.808514 -0.001218 -1.327357 6 6 0 1.118897 -1.206210 0.252092 7 1 0 0.907160 -1.274135 1.300808 8 1 0 1.381771 -2.129835 -0.228039 9 6 0 -1.080883 1.212330 -0.253050 10 6 0 -1.451559 -0.006191 0.312279 11 1 0 -1.377585 2.130641 0.218498 12 1 0 -0.929977 1.275986 -1.313730 13 1 0 -1.808724 -0.000677 1.327261 14 6 0 -1.119325 -1.205898 -0.252088 15 1 0 -0.907738 -1.273907 -1.300834 16 1 0 -1.382643 -2.129403 0.228052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393497 0.000000 3 H 1.074089 2.140187 0.000000 4 H 1.073242 2.135440 1.810680 0.000000 5 H 2.120960 1.076011 2.440837 3.062202 0.000000 6 C 2.418518 1.366828 3.379444 2.706098 2.102911 7 H 2.703524 2.122506 3.757690 2.550075 3.056143 8 H 3.389645 2.126025 4.260088 3.765512 2.433438 9 C 2.220655 2.811257 2.624841 2.550394 3.312922 10 C 2.811237 2.969639 3.585048 2.884548 3.649179 11 H 2.625132 3.585286 2.790034 2.693984 4.133487 12 H 2.550351 2.884488 2.693629 3.219466 3.021716 13 H 3.313143 3.649409 4.133499 3.022070 4.486804 14 C 3.308226 2.837579 4.167435 3.579443 3.343606 15 H 3.542711 2.854831 4.240740 4.088534 2.999744 16 H 4.151730 3.582095 5.095606 4.257316 4.139076 6 7 8 9 10 6 C 0.000000 7 H 1.072032 0.000000 8 H 1.073644 1.815173 0.000000 9 C 3.308102 3.542499 4.151549 0.000000 10 C 2.837413 2.854545 3.581838 1.393482 0.000000 11 H 4.167508 4.240749 5.095596 1.074097 2.140168 12 H 3.579243 4.088276 4.257055 1.073251 2.135399 13 H 3.343690 2.999737 4.139025 2.120972 1.076005 14 C 2.294305 2.553974 2.666406 2.418534 1.366816 15 H 2.554097 3.172128 2.669336 2.703554 2.122494 16 H 2.666564 2.669361 2.801786 3.389646 2.125999 11 12 13 14 15 11 H 0.000000 12 H 1.810666 0.000000 13 H 2.440851 3.062172 0.000000 14 C 3.379444 2.706046 2.102896 0.000000 15 H 3.757669 2.550023 3.056104 1.072037 0.000000 16 H 4.260058 3.765458 2.433368 1.073654 1.815186 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 -1.081327 1.212017 -0.253066 2 6 0 -1.451665 -0.006628 0.312256 3 1 0 -1.377987 2.130242 0.218658 4 1 0 -0.930496 1.275801 -1.313740 5 1 0 -1.808514 -0.001217 1.327357 6 6 0 -1.118898 -1.206209 -0.252092 7 1 0 -0.907161 -1.274134 -1.300808 8 1 0 -1.381772 -2.129834 0.228039 9 6 0 1.080884 1.212329 0.253050 10 6 0 1.451559 -0.006192 -0.312279 11 1 0 1.377586 2.130640 -0.218498 12 1 0 0.929978 1.275985 1.313730 13 1 0 1.808724 -0.000678 -1.327261 14 6 0 1.119324 -1.205899 0.252088 15 1 0 0.907737 -1.273908 1.300834 16 1 0 1.382642 -2.129404 -0.228052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509543 3.5490154 2.2827802 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3887325520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613106389 A.U. after 12 cycles Convg = 0.3175D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17313 -11.17240 -11.16730 -11.16651 -11.15401 Alpha occ. eigenvalues -- -11.15398 -1.08662 -1.04140 -0.93633 -0.88146 Alpha occ. eigenvalues -- -0.75659 -0.74715 -0.65269 -0.63839 -0.60241 Alpha occ. eigenvalues -- -0.58059 -0.52982 -0.51523 -0.50272 -0.49446 Alpha occ. eigenvalues -- -0.47790 -0.30948 -0.29174 Alpha virt. eigenvalues -- 0.14575 0.17584 0.28226 0.28795 0.31431 Alpha virt. eigenvalues -- 0.31448 0.32672 0.32947 0.37632 0.38232 Alpha virt. eigenvalues -- 0.38710 0.38802 0.41662 0.53960 0.54076 Alpha virt. eigenvalues -- 0.58478 0.58947 0.87136 0.87754 0.88798 Alpha virt. eigenvalues -- 0.93151 0.98476 1.00328 1.05370 1.06963 Alpha virt. eigenvalues -- 1.07026 1.07965 1.11171 1.13553 1.17421 Alpha virt. eigenvalues -- 1.23543 1.30071 1.30552 1.31717 1.34100 Alpha virt. eigenvalues -- 1.34851 1.38034 1.40272 1.40742 1.43298 Alpha virt. eigenvalues -- 1.46164 1.51668 1.60549 1.63722 1.66456 Alpha virt. eigenvalues -- 1.75509 1.84317 1.96226 2.21349 2.25277 Alpha virt. eigenvalues -- 2.62340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288526 0.418724 0.389001 0.395377 -0.039955 -0.103931 2 C 0.418724 5.265978 -0.045863 -0.051743 0.405320 0.463010 3 H 0.389001 -0.045863 0.472753 -0.023697 -0.002064 0.003022 4 H 0.395377 -0.051743 -0.023697 0.471235 0.002150 0.000750 5 H -0.039955 0.405320 -0.002064 0.002150 0.462813 -0.041025 6 C -0.103931 0.463010 0.003022 0.000750 -0.041025 5.287070 7 H 0.000401 -0.052303 -0.000008 0.001799 0.002191 0.398665 8 H 0.002922 -0.047154 -0.000056 -0.000011 -0.002088 0.391230 9 C 0.126309 -0.033581 -0.007080 -0.010658 0.000207 -0.015762 10 C -0.033574 -0.033963 0.000447 -0.002820 0.000024 -0.029162 11 H -0.007073 0.000447 0.000022 -0.000148 -0.000006 0.000113 12 H -0.010663 -0.002821 -0.000148 0.000437 0.000221 0.000286 13 H 0.000206 0.000024 -0.000006 0.000221 0.000003 0.000038 14 C -0.015759 -0.029154 0.000113 0.000286 0.000038 0.066770 15 H 0.000260 -0.003257 -0.000004 0.000003 0.000238 -0.008701 16 H 0.000091 0.000366 0.000000 -0.000004 -0.000005 -0.004078 7 8 9 10 11 12 1 C 0.000401 0.002922 0.126309 -0.033574 -0.007073 -0.010663 2 C -0.052303 -0.047154 -0.033581 -0.033963 0.000447 -0.002821 3 H -0.000008 -0.000056 -0.007080 0.000447 0.000022 -0.000148 4 H 0.001799 -0.000011 -0.010658 -0.002820 -0.000148 0.000437 5 H 0.002191 -0.002088 0.000207 0.000024 -0.000006 0.000221 6 C 0.398665 0.391230 -0.015762 -0.029162 0.000113 0.000286 7 H 0.466110 -0.023288 0.000261 -0.003259 -0.000004 0.000003 8 H -0.023288 0.469092 0.000091 0.000366 0.000000 -0.000004 9 C 0.000261 0.000091 5.288547 0.418713 0.389004 0.395384 10 C -0.003259 0.000366 0.418713 5.265995 -0.045866 -0.051754 11 H -0.000004 0.000000 0.389004 -0.045866 0.472770 -0.023700 12 H 0.000003 -0.000004 0.395384 -0.051754 -0.023700 0.471259 13 H 0.000238 -0.000005 -0.039948 0.405318 -0.002064 0.002150 14 C -0.008704 -0.004083 -0.103921 0.462999 0.003021 0.000750 15 H 0.000414 -0.000190 0.000400 -0.052307 -0.000008 0.001799 16 H -0.000189 -0.000036 0.002922 -0.047161 -0.000056 -0.000011 13 14 15 16 1 C 0.000206 -0.015759 0.000260 0.000091 2 C 0.000024 -0.029154 -0.003257 0.000366 3 H -0.000006 0.000113 -0.000004 0.000000 4 H 0.000221 0.000286 0.000003 -0.000004 5 H 0.000003 0.000038 0.000238 -0.000005 6 C 0.000038 0.066770 -0.008701 -0.004078 7 H 0.000238 -0.008704 0.000414 -0.000189 8 H -0.000005 -0.004083 -0.000190 -0.000036 9 C -0.039948 -0.103921 0.000400 0.002922 10 C 0.405318 0.462999 -0.052307 -0.047161 11 H -0.002064 0.003021 -0.000008 -0.000056 12 H 0.002150 0.000750 0.001799 -0.000011 13 H 0.462793 -0.041023 0.002191 -0.002088 14 C -0.041023 5.287095 0.398670 0.391232 15 H 0.002191 0.398670 0.466112 -0.023289 16 H -0.002088 0.391232 -0.023289 0.469106 Mulliken atomic charges: 1 1 C -0.410861 2 C -0.254029 3 H 0.213570 4 H 0.216821 5 H 0.211938 6 C -0.408293 7 H 0.217673 8 H 0.213213 9 C -0.410888 10 C -0.253997 11 H 0.213550 12 H 0.216811 13 H 0.211953 14 C -0.408329 15 H 0.217667 16 H 0.213201 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019530 2 C -0.042091 6 C 0.022593 9 C 0.019473 10 C -0.042045 14 C 0.022539 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.6113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0053 Z= 0.0000 Tot= 0.0053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8214 YY= -35.6400 ZZ= -36.5472 XY= -0.0014 XZ= -1.8868 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1519 YY= 3.0296 ZZ= 2.1224 XY= -0.0014 XZ= -1.8868 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0063 YYY= -0.5511 ZZZ= 0.0004 XYY= 0.0014 XXY= 0.6339 XXZ= -0.0013 XZZ= 0.0003 YZZ= -0.0375 YYZ= 0.0006 XYZ= 0.1456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.1512 YYYY= -308.0166 ZZZZ= -87.2509 XXXY= -0.0094 XXXZ= -13.8070 YYYX= -0.0017 YYYZ= -0.0010 ZZZX= -2.6021 ZZZY= -0.0010 XXYY= -118.1820 XXZZ= -80.6347 YYZZ= -68.7984 XXYZ= -0.0012 YYXZ= -4.1681 ZZXY= -0.0015 N-N= 2.263887325520D+02 E-N=-9.910238807550D+02 KE= 2.310848085443D+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 -0.022922119 0.000021618 -0.005379951 2 6 -0.000033214 -0.000005282 0.000012035 3 1 0.000037121 -0.000008676 0.000005437 4 1 -0.000001295 -0.000002983 0.000001664 5 1 -0.000003598 -0.000004892 0.000000783 6 6 -0.004671672 0.000003868 -0.001050171 7 1 0.000003267 -0.000001170 0.000006012 8 1 -0.000007246 0.000000325 -0.000006677 9 6 0.022911120 0.000015728 0.005364975 10 6 -0.000019948 -0.000007301 -0.000021920 11 1 -0.000017196 -0.000011206 0.000002038 12 1 0.000003987 -0.000002842 0.000003237 13 1 0.000020698 -0.000001493 0.000010747 14 6 0.004676350 0.000001859 0.001047897 15 1 0.000008628 -0.000001649 -0.000000557 16 1 0.000015117 0.000004097 0.000004451 ------------------------------------------------------------------- Cartesian Forces: Max 0.022922119 RMS 0.004903165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004848755 RMS 0.000694915 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006939 RMS(Int)= 0.00028406 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081054 1.212062 0.253038 2 6 0 1.451600 -0.006666 -0.312284 3 1 0 1.377869 2.130379 -0.218728 4 1 0 0.930372 1.275866 1.313818 5 1 0 1.808454 -0.001250 -1.327383 6 6 0 1.118895 -1.206272 0.252095 7 1 0 0.907169 -1.274193 1.300826 8 1 0 1.381790 -2.129894 -0.228027 9 6 0 -1.080609 1.212369 -0.253026 10 6 0 -1.451495 -0.006230 0.312307 11 1 0 -1.377467 2.130773 0.218565 12 1 0 -0.929846 1.276067 -1.313809 13 1 0 -1.808666 -0.000710 1.327287 14 6 0 -1.119324 -1.205962 -0.252089 15 1 0 -0.907749 -1.273965 -1.300850 16 1 0 -1.382662 -2.129463 0.228043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393626 0.000000 3 H 1.074229 2.140362 0.000000 4 H 1.073327 2.135597 1.810840 0.000000 5 H 2.121077 1.076011 2.440976 3.062352 0.000000 6 C 2.418630 1.366846 3.379642 2.706253 2.102931 7 H 2.703620 2.122535 3.757887 2.550198 3.056171 8 H 3.389769 2.126045 4.260285 3.765669 2.433465 9 C 2.220110 2.810986 2.624506 2.550113 3.312672 10 C 2.810971 2.969525 3.585024 2.884457 3.649093 11 H 2.624794 3.585257 2.789821 2.693802 4.133470 12 H 2.550064 2.884396 2.693436 3.219446 3.021590 13 H 3.312900 3.649323 4.133485 3.021946 4.486739 14 C 3.308120 2.837531 4.167523 3.579496 3.343572 15 H 3.542631 2.854792 4.240824 4.088620 2.999711 16 H 4.151664 3.582075 5.095722 4.257383 4.139066 6 7 8 9 10 6 C 0.000000 7 H 1.072044 0.000000 8 H 1.073643 1.815181 0.000000 9 C 3.307988 3.542416 4.151476 0.000000 10 C 2.837364 2.854505 3.581817 1.393607 0.000000 11 H 4.167592 4.240831 5.095707 1.074239 2.140339 12 H 3.579302 4.088370 4.257130 1.073335 2.135570 13 H 3.343655 2.999703 4.139014 2.121088 1.076005 14 C 2.294304 2.553993 2.666421 2.418640 1.366835 15 H 2.554116 3.172168 2.669373 2.703640 2.122519 16 H 2.666581 2.669397 2.801820 3.389764 2.126019 11 12 13 14 15 11 H 0.000000 12 H 1.810817 0.000000 13 H 2.440987 3.062331 0.000000 14 C 3.379638 2.706219 2.102915 0.000000 15 H 3.757858 2.550161 3.056131 1.072048 0.000000 16 H 4.260250 3.765632 2.433394 1.073652 1.815195 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 -1.081063 1.212068 -0.253039 2 6 0 -1.451600 -0.006664 0.312284 3 1 0 -1.377883 2.130382 0.218727 4 1 0 -0.930381 1.275873 -1.313818 5 1 0 -1.808454 -0.001250 1.327383 6 6 0 -1.118887 -1.206267 -0.252095 7 1 0 -0.907161 -1.274187 -1.300827 8 1 0 -1.381776 -2.129891 0.228027 9 6 0 1.080601 1.212389 0.253026 10 6 0 1.451495 -0.006207 -0.312307 11 1 0 1.377452 2.130795 -0.218565 12 1 0 0.929837 1.276086 1.313809 13 1 0 1.808665 -0.000685 -1.327287 14 6 0 1.119332 -1.205941 0.252089 15 1 0 0.907757 -1.273946 1.300850 16 1 0 1.382677 -2.129441 -0.228043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505714 3.5494977 2.2829018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3877504870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613130607 A.U. after 8 cycles Convg = 0.3528D-08 -V/T = 2.0023 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 -0.022943500 0.000067983 -0.005396755 2 6 -0.000052173 -0.000040936 0.000062123 3 1 0.000011504 -0.000095452 0.000052693 4 1 0.000015695 -0.000007430 -0.000058612 5 1 -0.000005009 -0.000001673 0.000002518 6 6 -0.004598149 0.000079798 -0.001060145 7 1 -0.000004132 0.000000012 -0.000006428 8 1 -0.000009623 0.000000035 -0.000010493 9 6 0.022932230 0.000070698 0.005383805 10 6 -0.000000971 -0.000045588 -0.000072946 11 1 0.000008931 -0.000099633 -0.000045329 12 1 -0.000013513 -0.000010262 0.000062953 13 1 0.000022102 0.000002255 0.000008817 14 6 0.004602930 0.000077607 0.001058136 15 1 0.000016174 -0.000000895 0.000011446 16 1 0.000017504 0.000003482 0.000008218 ------------------------------------------------------------------- Cartesian Forces: Max 0.022943500 RMS 0.004905453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004837982 RMS 0.000692930 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006899 RMS(Int)= 0.00028473 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081327 1.212081 0.253068 2 6 0 1.451598 -0.006590 -0.312283 3 1 0 1.378006 2.130302 -0.218648 4 1 0 0.930508 1.275857 1.313756 5 1 0 1.808453 -0.001185 -1.327382 6 6 0 1.118627 -1.206246 0.252074 7 1 0 0.907027 -1.274225 1.300881 8 1 0 1.381649 -2.129962 -0.228102 9 6 0 -1.080881 1.212393 -0.253053 10 6 0 -1.451491 -0.006154 0.312306 11 1 0 -1.377603 2.130701 0.218485 12 1 0 -0.929987 1.276044 -1.313749 13 1 0 -1.808661 -0.000645 1.327286 14 6 0 -1.119056 -1.205941 -0.252066 15 1 0 -0.907611 -1.273982 -1.300907 16 1 0 -1.382520 -2.129535 0.228118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393514 0.000000 3 H 1.074088 2.140209 0.000000 4 H 1.073254 2.135465 1.810688 0.000000 5 H 2.120978 1.076011 2.440864 3.062227 0.000000 6 C 2.418614 1.366946 3.379558 2.706177 2.103025 7 H 2.703703 2.122676 3.757871 2.550223 3.056300 8 H 3.389833 2.126190 4.260276 3.765695 2.433571 9 C 2.220654 2.811206 2.624856 2.550414 3.312885 10 C 2.811187 2.969518 3.585026 2.884506 3.649087 11 H 2.625147 3.585263 2.790066 2.694022 4.133473 12 H 2.550371 2.884446 2.693666 3.219507 3.021681 13 H 3.313108 3.649317 4.133485 3.022034 4.486734 14 C 3.308123 2.837310 4.167368 3.579363 3.343359 15 H 3.542770 2.854738 4.240812 4.088622 2.999620 16 H 4.151815 3.582060 5.095716 4.257395 4.139054 6 7 8 9 10 6 C 0.000000 7 H 1.072098 0.000000 8 H 1.073779 1.815308 0.000000 9 C 3.307991 3.542564 4.151628 0.000000 10 C 2.837138 2.854451 3.581799 1.393499 0.000000 11 H 4.167434 4.240830 5.095700 1.074096 2.140189 12 H 3.579159 4.088372 4.257131 1.073264 2.135428 13 H 3.343437 2.999611 4.138998 2.120990 1.076005 14 C 2.293770 2.553687 2.666067 2.418636 1.366938 15 H 2.553816 3.172099 2.669143 2.703716 2.122652 16 H 2.666229 2.669158 2.801566 3.389837 2.126169 11 12 13 14 15 11 H 0.000000 12 H 1.810674 0.000000 13 H 2.440878 3.062200 0.000000 14 C 3.379563 2.706135 2.103010 0.000000 15 H 3.757834 2.550157 3.056253 1.072103 0.000000 16 H 4.260250 3.765648 2.433504 1.073786 1.815331 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 -1.081336 1.212060 -0.253068 2 6 0 -1.451598 -0.006614 0.312283 3 1 0 -1.378021 2.130279 0.218648 4 1 0 -0.930517 1.275837 -1.313756 5 1 0 -1.808453 -0.001211 1.327382 6 6 0 -1.118618 -1.206267 -0.252073 7 1 0 -0.907018 -1.274245 -1.300881 8 1 0 -1.381634 -2.129985 0.228103 9 6 0 1.080873 1.212387 0.253054 10 6 0 1.451491 -0.006157 -0.312306 11 1 0 1.377588 2.130697 -0.218485 12 1 0 0.929978 1.276037 1.313749 13 1 0 1.808661 -0.000646 -1.327286 14 6 0 1.119064 -1.205947 0.252066 15 1 0 0.907620 -1.273990 1.300907 16 1 0 1.382535 -2.129539 -0.228118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505750 3.5495106 2.2829085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.3879015938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613111274 A.U. after 8 cycles Convg = 0.6510D-08 -V/T = 2.0023 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 -0.022850386 -0.000047937 -0.005387030 2 6 -0.000053894 0.000012884 0.000069773 3 1 0.000034032 -0.000008467 0.000001374 4 1 -0.000008821 -0.000003754 -0.000010179 5 1 -0.000005481 -0.000009293 0.000002778 6 6 -0.004677486 -0.000033619 -0.001083481 7 1 0.000020886 0.000007524 -0.000041513 8 1 -0.000032213 0.000085067 0.000038132 9 6 0.022839279 -0.000053746 0.005371748 10 6 0.000000672 0.000007688 -0.000078936 11 1 -0.000014122 -0.000011365 0.000006137 12 1 0.000011382 -0.000004064 0.000015537 13 1 0.000022598 -0.000005380 0.000008947 14 6 0.004682406 -0.000027031 0.001079459 15 1 -0.000008617 0.000004137 0.000047530 16 1 0.000039766 0.000087355 -0.000040276 ------------------------------------------------------------------- Cartesian Forces: Max 0.022850386 RMS 0.004890128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004828658 RMS 0.000691853 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 --- -0.02050 0.00385 0.01801 0.01829 0.02091 Eigenvalues --- 0.02560 0.03371 0.03776 0.03864 0.03895 Eigenvalues --- 0.04111 0.04221 0.04417 0.04886 0.04902 Eigenvalues --- 0.05072 0.05083 0.05596 0.05829 0.06204 Eigenvalues --- 0.06456 0.06509 0.06673 0.09398 0.09893 Eigenvalues --- 0.10112 0.10382 0.12184 0.25461 0.25567 Eigenvalues --- 0.26160 0.26834 0.27731 0.28775 0.28859 Eigenvalues --- 0.29341 0.31611 0.32498 0.33992 0.35026 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R14 R25 1 -0.33206 0.28934 -0.25241 -0.25190 0.22731 R22 R7 R15 R24 R21 1 0.22699 -0.17926 -0.17604 0.15491 0.15222 RFO step: Lambda0=1.846024360D-03 Lambda=-6.56741469D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.00859874 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00008823 RMS(Int)= 0.00009601 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00117 0.00000 -0.00707 -0.00717 2.62615 R2 2.02973 0.00123 0.00000 0.00065 0.00065 2.03038 R3 2.02813 0.00078 0.00000 0.00079 0.00076 2.02889 R4 4.19643 -0.00485 0.00000 -0.05213 -0.05210 4.14433 R5 5.31247 -0.00245 0.00000 -0.04948 -0.04943 5.26304 R6 4.96078 -0.00297 0.00000 -0.03553 -0.03554 4.92524 R7 4.81946 -0.00252 0.00000 -0.03368 -0.03368 4.78578 R8 2.03337 0.00000 0.00000 -0.00119 -0.00119 2.03218 R9 2.58293 0.00037 0.00000 0.00984 0.00974 2.59267 R10 5.31251 -0.00251 0.00000 -0.04982 -0.04977 5.26274 R11 5.45089 -0.00089 0.00000 -0.03321 -0.03315 5.41774 R12 5.36225 -0.00092 0.00000 -0.08264 -0.08262 5.27963 R13 5.39485 -0.00053 0.00000 -0.03405 -0.03408 5.36077 R14 4.96023 -0.00294 0.00000 -0.03526 -0.03528 4.92496 R15 4.81955 -0.00246 0.00000 -0.03318 -0.03318 4.78636 R16 5.45101 -0.00089 0.00000 -0.03291 -0.03285 5.41815 R17 2.02585 0.00023 0.00000 0.00053 0.00059 2.02643 R18 2.02889 0.00023 0.00000 0.00049 0.00040 2.02929 R19 5.36193 -0.00094 0.00000 -0.08330 -0.08329 5.27865 R20 4.33561 -0.00098 0.00000 -0.13432 -0.13437 4.20124 R21 4.82654 -0.00034 0.00000 -0.07503 -0.07504 4.75151 R22 5.03908 -0.00047 0.00000 -0.10089 -0.10079 4.93829 R23 5.39431 -0.00052 0.00000 -0.03490 -0.03494 5.35937 R24 4.82631 -0.00035 0.00000 -0.07618 -0.07623 4.75008 R25 5.03878 -0.00048 0.00000 -0.10115 -0.10105 4.93773 R26 2.63330 0.00115 0.00000 -0.00728 -0.00738 2.62592 R27 2.02975 0.00126 0.00000 0.00066 0.00066 2.03041 R28 2.02815 0.00077 0.00000 0.00082 0.00079 2.02894 R29 2.03335 0.00000 0.00000 -0.00114 -0.00114 2.03221 R30 2.58291 0.00038 0.00000 0.01003 0.00993 2.59284 R31 2.02586 0.00023 0.00000 0.00052 0.00059 2.02645 R32 2.02891 0.00022 0.00000 0.00043 0.00033 2.02924 A1 2.08983 -0.00042 0.00000 -0.00331 -0.00328 2.08656 A2 2.08318 -0.00022 0.00000 -0.00019 -0.00027 2.08291 A3 1.43945 0.00021 0.00000 -0.00229 -0.00230 1.43715 A4 2.15270 0.00098 0.00000 0.00278 0.00282 2.15552 A5 2.00650 -0.00023 0.00000 -0.00352 -0.00360 2.00290 A6 2.25049 0.00093 0.00000 0.01073 0.01072 2.26120 A7 1.52455 0.00027 0.00000 0.00635 0.00631 1.53086 A8 1.49730 0.00014 0.00000 0.00345 0.00343 1.50072 A9 1.43092 0.00050 0.00000 0.00459 0.00459 1.43551 A10 2.08843 0.00125 0.00000 0.01061 0.01060 2.09904 A11 0.80651 0.00077 0.00000 0.00518 0.00520 0.81171 A12 0.81380 0.00076 0.00000 0.00629 0.00630 0.82009 A13 0.71427 0.00072 0.00000 0.00462 0.00463 0.71890 A14 2.05608 0.00002 0.00000 0.00168 0.00165 2.05773 A15 2.13567 -0.00015 0.00000 -0.00410 -0.00419 2.13148 A16 1.69130 -0.00041 0.00000 0.00630 0.00633 1.69763 A17 1.88499 -0.00043 0.00000 0.00642 0.00635 1.89134 A18 2.06539 0.00003 0.00000 -0.00142 -0.00145 2.06394 A19 1.89278 0.00006 0.00000 0.00197 0.00195 1.89473 A20 1.51482 -0.00018 0.00000 -0.00094 -0.00095 1.51387 A21 1.89928 0.00007 0.00000 0.00030 0.00027 1.89955 A22 1.52041 -0.00002 0.00000 -0.00382 -0.00378 1.51663 A23 1.72392 0.00040 0.00000 -0.01176 -0.01175 1.71217 A24 1.90984 0.00049 0.00000 -0.01193 -0.01194 1.89790 A25 0.88484 0.00054 0.00000 0.01125 0.01131 0.89615 A26 0.99470 0.00053 0.00000 0.01019 0.01016 1.00487 A27 0.98507 0.00054 0.00000 0.01169 0.01175 0.99682 A28 0.92075 0.00044 0.00000 0.00869 0.00866 0.92941 A29 2.10320 0.00002 0.00000 -0.00064 -0.00114 2.10206 A30 2.10686 -0.00005 0.00000 -0.00990 -0.01024 2.09661 A31 1.42845 -0.00022 0.00000 0.00779 0.00774 1.43620 A32 2.12765 -0.00006 0.00000 0.02224 0.02232 2.14997 A33 2.01675 -0.00007 0.00000 -0.00781 -0.00845 2.00831 A34 2.02238 0.00032 0.00000 0.03134 0.03133 2.05371 A35 1.37107 0.00017 0.00000 0.01639 0.01629 1.38736 A36 2.20822 0.00036 0.00000 0.02193 0.02208 2.23030 A37 1.47020 0.00011 0.00000 0.00525 0.00525 1.47545 A38 1.49856 0.00014 0.00000 0.00976 0.00977 1.50832 A39 0.80276 0.00023 0.00000 0.01503 0.01514 0.81790 A40 0.79085 0.00022 0.00000 0.01421 0.01434 0.80519 A41 0.70897 0.00014 0.00000 0.01208 0.01212 0.72109 A42 0.80655 0.00078 0.00000 0.00526 0.00528 0.81183 A43 0.81380 0.00074 0.00000 0.00616 0.00616 0.81997 A44 1.43944 0.00024 0.00000 -0.00214 -0.00215 1.43729 A45 2.25081 0.00092 0.00000 0.01067 0.01066 2.26147 A46 0.71432 0.00073 0.00000 0.00467 0.00468 0.71900 A47 2.15276 0.00101 0.00000 0.00297 0.00301 2.15577 A48 1.52481 0.00025 0.00000 0.00622 0.00618 1.53099 A49 1.43083 0.00044 0.00000 0.00414 0.00413 1.43496 A50 1.49760 0.00015 0.00000 0.00354 0.00352 1.50113 A51 2.08837 0.00121 0.00000 0.01025 0.01024 2.09861 A52 2.08981 -0.00045 0.00000 -0.00342 -0.00339 2.08642 A53 2.08313 -0.00009 0.00000 0.00049 0.00042 2.08355 A54 2.00645 -0.00033 0.00000 -0.00400 -0.00407 2.00238 A55 0.88486 0.00054 0.00000 0.01128 0.01134 0.89620 A56 0.99475 0.00055 0.00000 0.01066 0.01065 1.00540 A57 1.89306 0.00006 0.00000 0.00182 0.00181 1.89487 A58 1.72405 0.00041 0.00000 -0.01148 -0.01147 1.71258 A59 0.98510 0.00050 0.00000 0.01151 0.01156 0.99666 A60 0.92081 0.00041 0.00000 0.00895 0.00894 0.92975 A61 1.51511 -0.00018 0.00000 -0.00104 -0.00105 1.51406 A62 1.90998 0.00046 0.00000 -0.01187 -0.01188 1.89810 A63 1.69133 -0.00043 0.00000 0.00617 0.00619 1.69752 A64 1.89957 0.00007 0.00000 0.00030 0.00027 1.89984 A65 1.88505 -0.00043 0.00000 0.00674 0.00669 1.89173 A66 1.52067 -0.00002 0.00000 -0.00387 -0.00384 1.51683 A67 2.05613 0.00004 0.00000 0.00162 0.00160 2.05773 A68 2.13573 -0.00017 0.00000 -0.00408 -0.00417 2.13156 A69 2.06539 0.00003 0.00000 -0.00136 -0.00139 2.06399 A70 0.80275 0.00024 0.00000 0.01528 0.01541 0.81816 A71 0.79085 0.00022 0.00000 0.01412 0.01424 0.80510 A72 1.42834 -0.00022 0.00000 0.00753 0.00747 1.43581 A73 2.20835 0.00036 0.00000 0.02196 0.02211 2.23046 A74 0.70900 0.00013 0.00000 0.01197 0.01201 0.72101 A75 2.02252 0.00033 0.00000 0.03210 0.03214 2.05466 A76 1.47033 0.00011 0.00000 0.00495 0.00494 1.47527 A77 2.12754 -0.00007 0.00000 0.02191 0.02198 2.14952 A78 1.37118 0.00018 0.00000 0.01734 0.01728 1.38846 A79 1.49870 0.00014 0.00000 0.00989 0.00991 1.50860 A80 2.10319 -0.00001 0.00000 -0.00183 -0.00237 2.10081 A81 2.10682 -0.00004 0.00000 -0.00982 -0.01015 2.09667 A82 2.01676 -0.00004 0.00000 -0.00685 -0.00748 2.00927 D1 -0.26315 -0.00115 0.00000 -0.00796 -0.00799 -0.27113 D2 3.12592 -0.00068 0.00000 0.01014 0.01011 3.13603 D3 -2.27981 -0.00098 0.00000 -0.01302 -0.01304 -2.29286 D4 -1.94568 -0.00089 0.00000 -0.00769 -0.00771 -1.95339 D5 -2.90777 0.00087 0.00000 0.00871 0.00869 -2.89909 D6 0.48129 0.00134 0.00000 0.02681 0.02679 0.50808 D7 1.35874 0.00104 0.00000 0.00366 0.00363 1.36237 D8 1.69288 0.00113 0.00000 0.00898 0.00896 1.70185 D9 2.02145 -0.00003 0.00000 0.00233 0.00229 2.02374 D10 -0.87267 0.00044 0.00000 0.02043 0.02039 -0.85228 D11 0.00478 0.00014 0.00000 -0.00272 -0.00276 0.00202 D12 0.33892 0.00023 0.00000 0.00260 0.00257 0.34149 D13 1.62507 -0.00033 0.00000 0.00059 0.00059 1.62565 D14 -1.26905 0.00013 0.00000 0.01869 0.01869 -1.25037 D15 -0.39160 -0.00016 0.00000 -0.00446 -0.00447 -0.39607 D16 -0.05746 -0.00007 0.00000 0.00086 0.00086 -0.05660 D17 0.41457 -0.00017 0.00000 -0.00195 -0.00201 0.41255 D18 0.86560 -0.00023 0.00000 0.00004 -0.00006 0.86554 D19 2.15273 -0.00002 0.00000 -0.00071 -0.00075 2.15199 D20 -0.00997 -0.00029 0.00000 0.00590 0.00586 -0.00412 D21 2.55172 -0.00022 0.00000 -0.00454 -0.00458 2.54714 D22 3.00275 -0.00028 0.00000 -0.00255 -0.00262 3.00012 D23 -1.99330 -0.00006 0.00000 -0.00330 -0.00331 -1.99661 D24 2.12718 -0.00033 0.00000 0.00331 0.00329 2.13047 D25 3.09297 0.00016 0.00000 -0.00063 -0.00064 3.09232 D26 -2.73919 0.00010 0.00000 0.00135 0.00131 -2.73788 D27 -1.45205 0.00031 0.00000 0.00061 0.00062 -1.45143 D28 2.66843 0.00005 0.00000 0.00721 0.00723 2.67566 D29 2.08577 -0.00009 0.00000 -0.00142 -0.00144 2.08433 D30 2.53680 -0.00016 0.00000 0.00056 0.00051 2.53731 D31 -2.45925 0.00006 0.00000 -0.00018 -0.00018 -2.45942 D32 1.66123 -0.00021 0.00000 0.00642 0.00643 1.66766 D33 -0.41604 -0.00073 0.00000 -0.04553 -0.04552 -0.46156 D34 3.09563 -0.00042 0.00000 0.01401 0.01391 3.10954 D35 0.86352 -0.00069 0.00000 -0.01444 -0.01447 0.84905 D36 1.25043 -0.00052 0.00000 -0.00940 -0.00932 1.24110 D37 2.97428 -0.00026 0.00000 -0.02776 -0.02777 2.94651 D38 0.20277 0.00006 0.00000 0.03179 0.03166 0.23443 D39 -2.02935 -0.00022 0.00000 0.00334 0.00328 -2.02607 D40 -1.64243 -0.00005 0.00000 0.00837 0.00842 -1.63401 D41 -1.27468 0.00011 0.00000 -0.03399 -0.03395 -1.30863 D42 2.23700 0.00042 0.00000 0.02556 0.02548 2.26247 D43 0.00488 0.00014 0.00000 -0.00289 -0.00290 0.00198 D44 0.39180 0.00031 0.00000 0.00214 0.00224 0.39404 D45 -1.61501 -0.00018 0.00000 -0.03650 -0.03649 -1.65150 D46 1.89666 0.00014 0.00000 0.02305 0.02295 1.91961 D47 -0.33545 -0.00014 0.00000 -0.00540 -0.00543 -0.34089 D48 0.05146 0.00003 0.00000 -0.00037 -0.00029 0.05117 D49 -1.45211 0.00031 0.00000 0.00052 0.00054 -1.45157 D50 -2.45935 0.00003 0.00000 -0.00037 -0.00037 -2.45972 D51 2.15259 -0.00001 0.00000 -0.00076 -0.00080 2.15180 D52 -1.99336 -0.00007 0.00000 -0.00339 -0.00340 -1.99676 D53 2.66856 0.00004 0.00000 0.00727 0.00728 2.67584 D54 1.66132 -0.00024 0.00000 0.00638 0.00638 1.66769 D55 -0.00993 -0.00028 0.00000 0.00599 0.00595 -0.00398 D56 2.12730 -0.00034 0.00000 0.00336 0.00334 2.13065 D57 3.09307 0.00016 0.00000 -0.00060 -0.00061 3.09246 D58 2.08583 -0.00013 0.00000 -0.00149 -0.00151 2.08432 D59 0.41459 -0.00017 0.00000 -0.00188 -0.00194 0.41265 D60 2.55182 -0.00023 0.00000 -0.00451 -0.00454 2.54727 D61 -2.73910 0.00010 0.00000 0.00156 0.00152 -2.73758 D62 2.53684 -0.00018 0.00000 0.00067 0.00061 2.53746 D63 0.86560 -0.00022 0.00000 0.00028 0.00018 0.86578 D64 3.00283 -0.00028 0.00000 -0.00235 -0.00242 3.00041 D65 0.93925 -0.00069 0.00000 -0.00312 -0.00315 0.93610 D66 -1.67051 -0.00021 0.00000 -0.00010 -0.00010 -1.67061 D67 -2.68403 -0.00016 0.00000 -0.00207 -0.00208 -2.68610 D68 -0.00985 -0.00028 0.00000 0.00575 0.00576 -0.00409 D69 -2.14614 -0.00016 0.00000 0.00581 0.00587 -2.14028 D70 2.47419 -0.00006 0.00000 -0.00511 -0.00511 2.46908 D71 1.46068 -0.00001 0.00000 -0.00709 -0.00709 1.45359 D72 -2.14833 -0.00013 0.00000 0.00074 0.00074 -2.14759 D73 1.99856 -0.00001 0.00000 0.00080 0.00086 1.99941 D74 -2.08454 0.00008 0.00000 -0.00031 -0.00031 -2.08484 D75 -3.09806 0.00013 0.00000 -0.00229 -0.00228 -3.10034 D76 -0.42388 0.00001 0.00000 0.00554 0.00555 -0.41833 D77 -2.56017 0.00013 0.00000 0.00560 0.00567 -2.55451 D78 -2.53979 -0.00006 0.00000 0.00000 -0.00001 -2.53980 D79 2.72988 -0.00001 0.00000 -0.00198 -0.00199 2.72789 D80 -0.87913 -0.00013 0.00000 0.00584 0.00584 -0.87328 D81 -3.01542 0.00000 0.00000 0.00590 0.00596 -3.00946 D82 2.02127 0.00019 0.00000 -0.00206 -0.00206 2.01921 D83 -0.42385 0.00002 0.00000 0.00557 0.00558 -0.41827 D84 -0.87908 -0.00014 0.00000 0.00581 0.00581 -0.87327 D85 -0.00981 -0.00027 0.00000 0.00585 0.00585 -0.00396 D86 -2.14846 -0.00013 0.00000 0.00095 0.00095 -2.14751 D87 -2.56025 0.00014 0.00000 0.00553 0.00560 -2.55465 D88 -3.01547 -0.00002 0.00000 0.00577 0.00582 -3.00965 D89 -2.14620 -0.00014 0.00000 0.00581 0.00586 -2.14034 D90 1.99833 0.00000 0.00000 0.00091 0.00097 1.99930 D91 -2.08460 0.00010 0.00000 -0.00003 -0.00002 -2.08462 D92 -2.53982 -0.00006 0.00000 0.00021 0.00020 -2.53962 D93 -1.67055 -0.00019 0.00000 0.00024 0.00024 -1.67031 D94 2.47398 -0.00005 0.00000 -0.00465 -0.00465 2.46933 D95 -3.09806 0.00014 0.00000 -0.00228 -0.00227 -3.10032 D96 2.72990 -0.00002 0.00000 -0.00203 -0.00204 2.72787 D97 -2.68401 -0.00015 0.00000 -0.00200 -0.00200 -2.68601 D98 1.46052 -0.00001 0.00000 -0.00690 -0.00689 1.45363 D99 2.00930 -0.00003 0.00000 0.00128 0.00138 2.01068 D100 0.98013 -0.00011 0.00000 -0.01564 -0.01593 0.96421 D101 0.00476 0.00013 0.00000 -0.00277 -0.00281 0.00195 D102 0.33892 0.00022 0.00000 0.00236 0.00232 0.34123 D103 2.02181 -0.00004 0.00000 0.00218 0.00215 2.02395 D104 -0.87282 0.00043 0.00000 0.02019 0.02016 -0.85266 D105 -0.39158 -0.00019 0.00000 -0.00463 -0.00464 -0.39622 D106 -0.05742 -0.00010 0.00000 0.00050 0.00049 -0.05693 D107 1.62546 -0.00036 0.00000 0.00033 0.00032 1.62579 D108 -1.26916 0.00011 0.00000 0.01834 0.01833 -1.25083 D109 -2.28021 -0.00097 0.00000 -0.01305 -0.01308 -2.29328 D110 -1.94605 -0.00089 0.00000 -0.00793 -0.00795 -1.95400 D111 -0.26316 -0.00115 0.00000 -0.00810 -0.00812 -0.27128 D112 3.12539 -0.00068 0.00000 0.00991 0.00989 3.13529 D113 1.35864 0.00104 0.00000 0.00353 0.00351 1.36215 D114 1.69280 0.00113 0.00000 0.00865 0.00863 1.70143 D115 -2.90750 0.00087 0.00000 0.00848 0.00846 -2.89904 D116 0.48106 0.00134 0.00000 0.02649 0.02648 0.50753 D117 0.00490 0.00014 0.00000 -0.00284 -0.00286 0.00205 D118 0.39181 0.00031 0.00000 0.00208 0.00217 0.39398 D119 -1.27474 0.00012 0.00000 -0.03430 -0.03425 -1.30899 D120 2.23709 0.00042 0.00000 0.02549 0.02541 2.26250 D121 -0.33543 -0.00016 0.00000 -0.00546 -0.00550 -0.34092 D122 0.05148 0.00001 0.00000 -0.00053 -0.00047 0.05101 D123 -1.61507 -0.00019 0.00000 -0.03692 -0.03689 -1.65196 D124 1.89676 0.00012 0.00000 0.02288 0.02277 1.91953 D125 0.86362 -0.00070 0.00000 -0.01436 -0.01439 0.84924 D126 1.25053 -0.00053 0.00000 -0.00943 -0.00936 1.24117 D127 -0.41602 -0.00073 0.00000 -0.04581 -0.04578 -0.46180 D128 3.09581 -0.00042 0.00000 0.01398 0.01388 3.10969 D129 -2.02976 -0.00023 0.00000 0.00335 0.00329 -2.02647 D130 -1.64285 -0.00006 0.00000 0.00828 0.00831 -1.63454 D131 2.97379 -0.00025 0.00000 -0.02811 -0.02810 2.94568 D132 0.20243 0.00005 0.00000 0.03168 0.03156 0.23398 Item Value Threshold Converged? Maximum Force 0.004849 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.067156 0.001800 NO RMS Displacement 0.008594 0.001200 NO Predicted change in Energy=-1.807144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067680 1.211318 0.250928 2 6 0 1.437746 -0.004208 -0.311934 3 1 0 1.372288 2.127859 -0.219783 4 1 0 0.924069 1.277351 1.312874 5 1 0 1.795184 -0.001028 -1.326170 6 6 0 1.083360 -1.205524 0.248049 7 1 0 0.894471 -1.279413 1.301035 8 1 0 1.361587 -2.125986 -0.229971 9 6 0 -1.067185 1.211270 -0.251029 10 6 0 -1.437528 -0.003951 0.312003 11 1 0 -1.371948 2.127912 0.219420 12 1 0 -0.923211 1.277691 -1.312923 13 1 0 -1.795198 -0.000461 1.326175 14 6 0 -1.083810 -1.205589 -0.247934 15 1 0 -0.895738 -1.278468 -1.301144 16 1 0 -1.362379 -2.125861 0.230191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389701 0.000000 3 H 1.074431 2.135062 0.000000 4 H 1.073644 2.132196 1.809227 0.000000 5 H 2.118085 1.075382 2.436204 3.059027 0.000000 6 C 2.416895 1.371980 3.378430 2.706269 2.106103 7 H 2.708592 2.126726 3.761742 2.556962 3.057411 8 H 3.384560 2.124726 4.253871 3.762246 2.430043 9 C 2.193083 2.784920 2.606174 2.532835 3.289188 10 C 2.785081 2.942193 3.566858 2.867162 3.624093 11 H 2.606323 3.566883 2.779160 2.681565 4.117276 12 H 2.532526 2.866944 2.680869 3.210491 3.004159 13 H 3.289473 3.624271 4.117366 3.004562 4.463830 14 C 3.274021 2.793860 4.140663 3.554250 3.301843 15 H 3.530295 2.836798 4.232771 4.083748 2.978850 16 H 4.128242 3.554716 5.076910 4.240506 4.111859 6 7 8 9 10 6 C 0.000000 7 H 1.072343 0.000000 8 H 1.073854 1.810763 0.000000 9 C 3.273350 3.529944 4.127549 0.000000 10 C 2.793340 2.836055 3.554126 1.389576 0.000000 11 H 4.140188 4.232778 5.076398 1.074446 2.134880 12 H 3.553775 4.083568 4.240060 1.073667 2.132490 13 H 3.301610 2.978367 4.111537 2.117987 1.075400 14 C 2.223201 2.513633 2.612933 2.416919 1.372072 15 H 2.514388 3.158510 2.638411 2.707570 2.126070 16 H 2.613231 2.637528 2.762560 3.384547 2.124816 11 12 13 14 15 11 H 0.000000 12 H 1.808955 0.000000 13 H 2.435984 3.059228 0.000000 14 C 3.378413 2.706783 2.106235 0.000000 15 H 3.760628 2.556334 3.056981 1.072349 0.000000 16 H 4.253797 3.762743 2.430193 1.073827 1.811302 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 -1.067832 1.210028 -0.254374 2 6 0 -1.438705 -0.005760 0.307393 3 1 0 -1.374657 2.126353 0.215315 4 1 0 -0.920918 1.276110 -1.315864 5 1 0 -1.799350 -0.002803 1.320494 6 6 0 -1.081593 -1.206827 -0.251391 7 1 0 -0.889319 -1.280629 -1.303771 8 1 0 -1.360596 -2.127481 0.225805 9 6 0 1.065436 1.211713 0.254329 10 6 0 1.438525 -0.003247 -0.307453 11 1 0 1.370953 2.128568 -0.215213 12 1 0 0.918054 1.278083 1.315758 13 1 0 1.799396 0.000466 -1.320490 14 6 0 1.083997 -1.205133 0.251439 15 1 0 0.892656 -1.278099 1.304054 16 1 0 1.364810 -2.125211 -0.225745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5583093 3.6502066 2.3244558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5509750993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614887109 A.U. after 11 cycles Convg = 0.4282D-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 -0.016017094 -0.000565981 -0.004469839 2 6 0.000514936 0.001896556 0.000526908 3 1 -0.000614922 0.000160183 -0.000145050 4 1 -0.000925763 -0.000021489 -0.000349683 5 1 0.000095315 -0.000063731 -0.000429736 6 6 -0.005922647 -0.001564123 -0.001188053 7 1 0.000125608 0.000501788 0.000136650 8 1 -0.000281839 -0.000377864 -0.000121856 9 6 0.016026478 -0.000381813 0.004444906 10 6 -0.000591440 0.001734186 -0.000492430 11 1 0.000633589 0.000155456 0.000171486 12 1 0.000903067 -0.000097747 0.000357530 13 1 -0.000069823 -0.000055314 0.000428220 14 6 0.005896361 -0.001276905 0.001166535 15 1 -0.000068057 0.000358704 -0.000116969 16 1 0.000296230 -0.000401906 0.000081382 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026478 RMS 0.003657639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003522661 RMS 0.000546746 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 --- -0.02125 0.00482 0.01790 0.01835 0.02084 Eigenvalues --- 0.02525 0.03347 0.03768 0.03853 0.03897 Eigenvalues --- 0.04134 0.04209 0.04428 0.04912 0.04925 Eigenvalues --- 0.05022 0.05098 0.05618 0.05853 0.06183 Eigenvalues --- 0.06527 0.06554 0.06685 0.09429 0.09987 Eigenvalues --- 0.10122 0.10414 0.12284 0.25325 0.25404 Eigenvalues --- 0.25890 0.26727 0.27572 0.28460 0.28693 Eigenvalues --- 0.29037 0.31541 0.32417 0.33801 0.34796 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R14 R25 1 0.32196 -0.30048 0.24294 0.24233 -0.23512 R22 R7 R15 R24 R21 1 -0.23499 0.16781 0.16455 -0.16124 -0.15861 RFO step: Lambda0=5.596808605D-04 Lambda=-4.99083079D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.00862136 RMS(Int)= 0.00011991 Iteration 2 RMS(Cart)= 0.00007906 RMS(Int)= 0.00008099 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62615 0.00060 0.00000 -0.00342 -0.00353 2.62262 R2 2.03038 0.00093 0.00000 0.00085 0.00081 2.03119 R3 2.02889 0.00066 0.00000 0.00104 0.00098 2.02987 R4 4.14433 -0.00352 0.00000 -0.07246 -0.07245 4.07188 R5 5.26304 -0.00180 0.00000 -0.05580 -0.05575 5.20729 R6 4.92524 -0.00230 0.00000 -0.05421 -0.05420 4.87104 R7 4.78578 -0.00212 0.00000 -0.05427 -0.05425 4.73153 R8 2.03218 0.00044 0.00000 0.00049 0.00049 2.03267 R9 2.59267 0.00130 0.00000 0.01036 0.01023 2.60290 R10 5.26274 -0.00182 0.00000 -0.05592 -0.05587 5.20686 R11 5.41774 -0.00094 0.00000 -0.04237 -0.04232 5.37542 R12 5.27963 -0.00048 0.00000 -0.07441 -0.07440 5.20523 R13 5.36077 -0.00027 0.00000 -0.03416 -0.03412 5.32665 R14 4.92496 -0.00230 0.00000 -0.05410 -0.05409 4.87086 R15 4.78636 -0.00209 0.00000 -0.05374 -0.05372 4.73265 R16 5.41815 -0.00093 0.00000 -0.04187 -0.04181 5.37634 R17 2.02643 0.00017 0.00000 0.00132 0.00133 2.02776 R18 2.02929 0.00061 0.00000 0.00170 0.00161 2.03090 R19 5.27865 -0.00048 0.00000 -0.07463 -0.07463 5.20402 R20 4.20124 -0.00130 0.00000 -0.12178 -0.12187 4.07937 R21 4.75151 -0.00052 0.00000 -0.06952 -0.06950 4.68201 R22 4.93829 -0.00075 0.00000 -0.09189 -0.09184 4.84645 R23 5.35937 -0.00029 0.00000 -0.03504 -0.03500 5.32437 R24 4.75008 -0.00053 0.00000 -0.07025 -0.07024 4.67983 R25 4.93773 -0.00074 0.00000 -0.09180 -0.09176 4.84597 R26 2.62592 0.00064 0.00000 -0.00344 -0.00355 2.62237 R27 2.03041 0.00094 0.00000 0.00085 0.00081 2.03122 R28 2.02894 0.00063 0.00000 0.00103 0.00097 2.02990 R29 2.03221 0.00043 0.00000 0.00047 0.00047 2.03268 R30 2.59284 0.00126 0.00000 0.01039 0.01027 2.60311 R31 2.02645 0.00020 0.00000 0.00132 0.00134 2.02778 R32 2.02924 0.00062 0.00000 0.00170 0.00161 2.03085 A1 2.08656 -0.00030 0.00000 -0.00302 -0.00304 2.08351 A2 2.08291 -0.00006 0.00000 -0.00155 -0.00163 2.08129 A3 1.43715 0.00026 0.00000 0.00088 0.00088 1.43803 A4 2.15552 0.00082 0.00000 0.00908 0.00915 2.16466 A5 2.00290 -0.00018 0.00000 -0.00430 -0.00438 1.99853 A6 2.26120 0.00053 0.00000 0.01170 0.01171 2.27292 A7 1.53086 0.00006 0.00000 0.00423 0.00419 1.53505 A8 1.50072 -0.00002 0.00000 0.00279 0.00275 1.50347 A9 1.43551 0.00015 0.00000 0.00305 0.00302 1.43853 A10 2.09904 0.00076 0.00000 0.01149 0.01152 2.11056 A11 0.81171 0.00055 0.00000 0.00807 0.00812 0.81983 A12 0.82009 0.00057 0.00000 0.00875 0.00880 0.82889 A13 0.71890 0.00059 0.00000 0.00768 0.00773 0.72662 A14 2.05773 0.00004 0.00000 0.00088 0.00086 2.05859 A15 2.13148 -0.00009 0.00000 -0.00398 -0.00414 2.12735 A16 1.69763 -0.00017 0.00000 0.00217 0.00220 1.69984 A17 1.89134 -0.00027 0.00000 0.00102 0.00095 1.89228 A18 2.06394 -0.00006 0.00000 -0.00168 -0.00170 2.06224 A19 1.89473 0.00009 0.00000 0.00212 0.00212 1.89685 A20 1.51387 -0.00012 0.00000 -0.00142 -0.00143 1.51243 A21 1.89955 0.00003 0.00000 0.00073 0.00072 1.90027 A22 1.51663 -0.00003 0.00000 -0.00314 -0.00310 1.51353 A23 1.71217 0.00022 0.00000 -0.00893 -0.00891 1.70325 A24 1.89790 0.00027 0.00000 -0.00897 -0.00897 1.88893 A25 0.89615 0.00053 0.00000 0.01210 0.01218 0.90833 A26 1.00487 0.00044 0.00000 0.01036 0.01034 1.01521 A27 0.99682 0.00053 0.00000 0.01254 0.01261 1.00943 A28 0.92941 0.00038 0.00000 0.00867 0.00865 0.93807 A29 2.10206 -0.00041 0.00000 -0.00585 -0.00622 2.09584 A30 2.09661 0.00011 0.00000 -0.00699 -0.00727 2.08935 A31 1.43620 -0.00031 0.00000 0.00589 0.00584 1.44204 A32 2.14997 0.00013 0.00000 0.02046 0.02056 2.17053 A33 2.00831 0.00017 0.00000 -0.00582 -0.00634 2.00197 A34 2.05371 0.00045 0.00000 0.02833 0.02840 2.08212 A35 1.38736 0.00032 0.00000 0.01547 0.01543 1.40278 A36 2.23030 0.00040 0.00000 0.01975 0.01987 2.25017 A37 1.47545 0.00013 0.00000 0.00551 0.00551 1.48096 A38 1.50832 -0.00008 0.00000 0.00692 0.00690 1.51522 A39 0.81790 0.00028 0.00000 0.01343 0.01351 0.83141 A40 0.80519 0.00048 0.00000 0.01423 0.01437 0.81956 A41 0.72109 0.00029 0.00000 0.01198 0.01203 0.73312 A42 0.81183 0.00055 0.00000 0.00807 0.00812 0.81996 A43 0.81997 0.00056 0.00000 0.00868 0.00872 0.82869 A44 1.43729 0.00027 0.00000 0.00093 0.00093 1.43822 A45 2.26147 0.00052 0.00000 0.01166 0.01168 2.27314 A46 0.71900 0.00059 0.00000 0.00767 0.00772 0.72671 A47 2.15577 0.00082 0.00000 0.00913 0.00920 2.16497 A48 1.53099 0.00005 0.00000 0.00418 0.00413 1.53513 A49 1.43496 0.00013 0.00000 0.00270 0.00266 1.43762 A50 1.50113 -0.00002 0.00000 0.00285 0.00281 1.50394 A51 2.09861 0.00075 0.00000 0.01113 0.01115 2.10976 A52 2.08642 -0.00031 0.00000 -0.00297 -0.00299 2.08343 A53 2.08355 -0.00003 0.00000 -0.00133 -0.00139 2.08216 A54 2.00238 -0.00020 0.00000 -0.00443 -0.00451 1.99787 A55 0.89620 0.00053 0.00000 0.01212 0.01219 0.90840 A56 1.00540 0.00044 0.00000 0.01050 0.01049 1.01589 A57 1.89487 0.00009 0.00000 0.00198 0.00198 1.89686 A58 1.71258 0.00021 0.00000 -0.00885 -0.00883 1.70375 A59 0.99666 0.00052 0.00000 0.01247 0.01253 1.00920 A60 0.92975 0.00036 0.00000 0.00871 0.00870 0.93845 A61 1.51406 -0.00012 0.00000 -0.00153 -0.00154 1.51252 A62 1.89810 0.00026 0.00000 -0.00897 -0.00897 1.88914 A63 1.69752 -0.00018 0.00000 0.00213 0.00215 1.69967 A64 1.89984 0.00002 0.00000 0.00073 0.00071 1.90055 A65 1.89173 -0.00028 0.00000 0.00111 0.00104 1.89277 A66 1.51683 -0.00003 0.00000 -0.00320 -0.00316 1.51367 A67 2.05773 0.00005 0.00000 0.00079 0.00077 2.05849 A68 2.13156 -0.00010 0.00000 -0.00402 -0.00417 2.12739 A69 2.06399 -0.00005 0.00000 -0.00155 -0.00157 2.06242 A70 0.81816 0.00027 0.00000 0.01349 0.01358 0.83173 A71 0.80510 0.00048 0.00000 0.01420 0.01433 0.81943 A72 1.43581 -0.00030 0.00000 0.00580 0.00576 1.44157 A73 2.23046 0.00039 0.00000 0.01965 0.01977 2.25023 A74 0.72101 0.00029 0.00000 0.01201 0.01206 0.73307 A75 2.05466 0.00043 0.00000 0.02884 0.02893 2.08359 A76 1.47527 0.00013 0.00000 0.00535 0.00534 1.48061 A77 2.14952 0.00013 0.00000 0.02033 0.02042 2.16994 A78 1.38846 0.00030 0.00000 0.01592 0.01590 1.40437 A79 1.50860 -0.00008 0.00000 0.00688 0.00686 1.51546 A80 2.10081 -0.00037 0.00000 -0.00599 -0.00641 2.09440 A81 2.09667 0.00011 0.00000 -0.00701 -0.00727 2.08939 A82 2.00927 0.00013 0.00000 -0.00578 -0.00627 2.00300 D1 -0.27113 -0.00072 0.00000 -0.01271 -0.01273 -0.28386 D2 3.13603 -0.00025 0.00000 0.00823 0.00821 -3.13894 D3 -2.29286 -0.00066 0.00000 -0.01535 -0.01536 -2.30822 D4 -1.95339 -0.00055 0.00000 -0.00987 -0.00989 -1.96327 D5 -2.89909 0.00050 0.00000 0.00758 0.00755 -2.89153 D6 0.50808 0.00097 0.00000 0.02852 0.02849 0.53657 D7 1.36237 0.00056 0.00000 0.00494 0.00492 1.36729 D8 1.70185 0.00067 0.00000 0.01041 0.01039 1.71224 D9 2.02374 -0.00002 0.00000 0.00085 0.00082 2.02457 D10 -0.85228 0.00046 0.00000 0.02179 0.02176 -0.83052 D11 0.00202 0.00004 0.00000 -0.00179 -0.00181 0.00020 D12 0.34149 0.00016 0.00000 0.00368 0.00367 0.34515 D13 1.62565 -0.00024 0.00000 -0.00178 -0.00179 1.62387 D14 -1.25037 0.00024 0.00000 0.01916 0.01915 -1.23122 D15 -0.39607 -0.00017 0.00000 -0.00442 -0.00442 -0.40050 D16 -0.05660 -0.00006 0.00000 0.00105 0.00105 -0.05555 D17 0.41255 -0.00008 0.00000 -0.00355 -0.00362 0.40893 D18 0.86554 -0.00013 0.00000 -0.00158 -0.00167 0.86387 D19 2.15199 0.00000 0.00000 -0.00163 -0.00166 2.15033 D20 -0.00412 -0.00008 0.00000 0.00374 0.00371 -0.00041 D21 2.54714 -0.00005 0.00000 -0.00258 -0.00261 2.54453 D22 3.00012 -0.00010 0.00000 -0.00061 -0.00066 2.99946 D23 -1.99661 0.00002 0.00000 -0.00065 -0.00064 -1.99726 D24 2.13047 -0.00006 0.00000 0.00471 0.00472 2.13519 D25 3.09232 0.00020 0.00000 0.00014 0.00013 3.09245 D26 -2.73788 0.00015 0.00000 0.00211 0.00208 -2.73580 D27 -1.45143 0.00027 0.00000 0.00206 0.00210 -1.44933 D28 2.67566 0.00019 0.00000 0.00742 0.00746 2.68311 D29 2.08433 -0.00008 0.00000 -0.00240 -0.00243 2.08190 D30 2.53731 -0.00013 0.00000 -0.00042 -0.00048 2.53683 D31 -2.45942 -0.00001 0.00000 -0.00047 -0.00047 -2.45989 D32 1.66766 -0.00009 0.00000 0.00489 0.00490 1.67255 D33 -0.46156 -0.00065 0.00000 -0.04449 -0.04440 -0.50596 D34 3.10954 -0.00034 0.00000 0.00686 0.00681 3.11635 D35 0.84905 -0.00065 0.00000 -0.01840 -0.01842 0.83063 D36 1.24110 -0.00043 0.00000 -0.01363 -0.01358 1.22753 D37 2.94651 -0.00018 0.00000 -0.02384 -0.02379 2.92272 D38 0.23443 0.00013 0.00000 0.02750 0.02742 0.26185 D39 -2.02607 -0.00019 0.00000 0.00224 0.00219 -2.02388 D40 -1.63401 0.00003 0.00000 0.00701 0.00703 -1.62698 D41 -1.30863 0.00004 0.00000 -0.02796 -0.02786 -1.33649 D42 2.26247 0.00035 0.00000 0.02338 0.02335 2.28582 D43 0.00198 0.00004 0.00000 -0.00188 -0.00188 0.00010 D44 0.39404 0.00026 0.00000 0.00290 0.00296 0.39699 D45 -1.65150 -0.00019 0.00000 -0.03144 -0.03136 -1.68286 D46 1.91961 0.00012 0.00000 0.01991 0.01985 1.93946 D47 -0.34089 -0.00020 0.00000 -0.00535 -0.00538 -0.34627 D48 0.05117 0.00003 0.00000 -0.00058 -0.00054 0.05063 D49 -1.45157 0.00027 0.00000 0.00205 0.00208 -1.44949 D50 -2.45972 -0.00002 0.00000 -0.00051 -0.00051 -2.46022 D51 2.15180 0.00000 0.00000 -0.00167 -0.00170 2.15009 D52 -1.99676 0.00002 0.00000 -0.00060 -0.00059 -1.99735 D53 2.67584 0.00020 0.00000 0.00754 0.00757 2.68341 D54 1.66769 -0.00010 0.00000 0.00498 0.00498 1.67268 D55 -0.00398 -0.00008 0.00000 0.00382 0.00379 -0.00019 D56 2.13065 -0.00006 0.00000 0.00490 0.00490 2.13555 D57 3.09246 0.00019 0.00000 0.00022 0.00021 3.09267 D58 2.08432 -0.00010 0.00000 -0.00234 -0.00238 2.08194 D59 0.41265 -0.00008 0.00000 -0.00350 -0.00357 0.40907 D60 2.54727 -0.00006 0.00000 -0.00242 -0.00246 2.54482 D61 -2.73758 0.00015 0.00000 0.00219 0.00216 -2.73542 D62 2.53746 -0.00015 0.00000 -0.00037 -0.00043 2.53703 D63 0.86578 -0.00013 0.00000 -0.00153 -0.00162 0.86416 D64 3.00041 -0.00011 0.00000 -0.00046 -0.00051 2.99991 D65 0.93610 -0.00049 0.00000 -0.00573 -0.00579 0.93032 D66 -1.67061 -0.00005 0.00000 -0.00078 -0.00082 -1.67143 D67 -2.68610 -0.00008 0.00000 -0.00391 -0.00396 -2.69006 D68 -0.00409 -0.00008 0.00000 0.00370 0.00369 -0.00041 D69 -2.14028 -0.00011 0.00000 0.00152 0.00155 -2.13873 D70 2.46908 -0.00002 0.00000 -0.00310 -0.00312 2.46596 D71 1.45359 -0.00005 0.00000 -0.00623 -0.00626 1.44732 D72 -2.14759 -0.00005 0.00000 0.00138 0.00138 -2.14621 D73 1.99941 -0.00008 0.00000 -0.00080 -0.00076 1.99866 D74 -2.08484 0.00018 0.00000 0.00173 0.00173 -2.08311 D75 -3.10034 0.00015 0.00000 -0.00140 -0.00141 -3.10174 D76 -0.41833 0.00015 0.00000 0.00621 0.00623 -0.41209 D77 -2.55451 0.00012 0.00000 0.00404 0.00410 -2.55041 D78 -2.53980 0.00009 0.00000 0.00141 0.00139 -2.53841 D79 2.72789 0.00007 0.00000 -0.00172 -0.00175 2.72614 D80 -0.87328 0.00006 0.00000 0.00589 0.00589 -0.86739 D81 -3.00946 0.00003 0.00000 0.00372 0.00375 -3.00571 D82 2.01921 0.00013 0.00000 -0.00039 -0.00037 2.01884 D83 -0.41827 0.00016 0.00000 0.00626 0.00628 -0.41199 D84 -0.87327 0.00007 0.00000 0.00594 0.00594 -0.86733 D85 -0.00396 -0.00007 0.00000 0.00379 0.00377 -0.00019 D86 -2.14751 -0.00005 0.00000 0.00159 0.00159 -2.14592 D87 -2.55465 0.00014 0.00000 0.00395 0.00401 -2.55064 D88 -3.00965 0.00004 0.00000 0.00363 0.00366 -3.00598 D89 -2.14034 -0.00010 0.00000 0.00147 0.00150 -2.13884 D90 1.99930 -0.00007 0.00000 -0.00072 -0.00068 1.99862 D91 -2.08462 0.00019 0.00000 0.00168 0.00168 -2.08294 D92 -2.53962 0.00009 0.00000 0.00135 0.00134 -2.53828 D93 -1.67031 -0.00005 0.00000 -0.00080 -0.00083 -1.67114 D94 2.46933 -0.00003 0.00000 -0.00299 -0.00301 2.46632 D95 -3.10032 0.00016 0.00000 -0.00142 -0.00143 -3.10175 D96 2.72787 0.00006 0.00000 -0.00174 -0.00177 2.72609 D97 -2.68601 -0.00008 0.00000 -0.00389 -0.00394 -2.68995 D98 1.45363 -0.00005 0.00000 -0.00608 -0.00612 1.44751 D99 2.01068 0.00015 0.00000 0.00299 0.00306 2.01374 D100 0.96421 -0.00040 0.00000 -0.01675 -0.01698 0.94723 D101 0.00195 0.00004 0.00000 -0.00184 -0.00186 0.00010 D102 0.34123 0.00015 0.00000 0.00363 0.00360 0.34484 D103 2.02395 -0.00003 0.00000 0.00073 0.00071 2.02466 D104 -0.85266 0.00046 0.00000 0.02168 0.02164 -0.83102 D105 -0.39622 -0.00018 0.00000 -0.00445 -0.00446 -0.40067 D106 -0.05693 -0.00006 0.00000 0.00101 0.00100 -0.05593 D107 1.62579 -0.00025 0.00000 -0.00189 -0.00189 1.62389 D108 -1.25083 0.00024 0.00000 0.01906 0.01904 -1.23179 D109 -2.29328 -0.00065 0.00000 -0.01540 -0.01541 -2.30869 D110 -1.95400 -0.00054 0.00000 -0.00994 -0.00995 -1.96395 D111 -0.27128 -0.00072 0.00000 -0.01283 -0.01285 -0.28413 D112 3.13529 -0.00023 0.00000 0.00812 0.00809 -3.13981 D113 1.36215 0.00056 0.00000 0.00463 0.00462 1.36676 D114 1.70143 0.00067 0.00000 0.01010 0.01008 1.71151 D115 -2.89904 0.00049 0.00000 0.00720 0.00718 -2.89186 D116 0.50753 0.00097 0.00000 0.02815 0.02812 0.53565 D117 0.00205 0.00004 0.00000 -0.00183 -0.00184 0.00021 D118 0.39398 0.00027 0.00000 0.00294 0.00300 0.39698 D119 -1.30899 0.00004 0.00000 -0.02830 -0.02819 -1.33718 D120 2.26250 0.00036 0.00000 0.02325 0.02321 2.28571 D121 -0.34092 -0.00020 0.00000 -0.00533 -0.00536 -0.34628 D122 0.05101 0.00003 0.00000 -0.00055 -0.00052 0.05049 D123 -1.65196 -0.00020 0.00000 -0.03179 -0.03171 -1.68366 D124 1.91953 0.00012 0.00000 0.01976 0.01970 1.93923 D125 0.84924 -0.00066 0.00000 -0.01834 -0.01836 0.83088 D126 1.24117 -0.00043 0.00000 -0.01356 -0.01352 1.22765 D127 -0.46180 -0.00065 0.00000 -0.04480 -0.04471 -0.50650 D128 3.10969 -0.00034 0.00000 0.00674 0.00670 3.11638 D129 -2.02647 -0.00018 0.00000 0.00234 0.00229 -2.02418 D130 -1.63454 0.00005 0.00000 0.00712 0.00713 -1.62741 D131 2.94568 -0.00018 0.00000 -0.02412 -0.02406 2.92162 D132 0.23398 0.00013 0.00000 0.02742 0.02734 0.26132 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.060566 0.001800 NO RMS Displacement 0.008617 0.001200 NO Predicted change in Energy=-1.812193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048859 1.211021 0.247178 2 6 0 1.424668 -0.002325 -0.311965 3 1 0 1.360833 2.126678 -0.221403 4 1 0 0.911508 1.278851 1.310362 5 1 0 1.782841 -0.000614 -1.326219 6 6 0 1.051310 -1.206190 0.243487 7 1 0 0.883007 -1.281666 1.300561 8 1 0 1.342335 -2.125136 -0.231737 9 6 0 -1.048387 1.210847 -0.247280 10 6 0 -1.424434 -0.002173 0.312074 11 1 0 -1.360535 2.126645 0.220951 12 1 0 -0.910359 1.279209 -1.310356 13 1 0 -1.782735 -0.000040 1.326289 14 6 0 -1.051776 -1.206374 -0.243398 15 1 0 -0.884739 -1.280693 -1.300766 16 1 0 -1.343008 -2.125129 0.232005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387833 0.000000 3 H 1.074860 2.131884 0.000000 4 H 1.074163 2.129950 1.807486 0.000000 5 H 2.117160 1.075641 2.433944 3.057419 0.000000 6 C 2.417215 1.377394 3.379340 2.707987 2.110102 7 H 2.711200 2.128462 3.763177 2.560694 3.057903 8 H 3.383109 2.125921 4.251867 3.761756 2.430130 9 C 2.154746 2.755353 2.577549 2.504408 3.263067 10 C 2.755581 2.916643 3.546028 2.845035 3.601475 11 H 2.577641 3.545964 2.757086 2.658524 4.098753 12 H 2.503817 2.844550 2.657507 3.191765 2.981867 13 H 3.263292 3.601571 4.098817 2.982409 4.444000 14 C 3.239928 2.754489 4.114658 3.527747 3.265183 15 H 3.513342 2.818743 4.221113 4.073789 2.958925 16 H 4.105016 3.530188 5.059071 4.222887 4.088100 6 7 8 9 10 6 C 0.000000 7 H 1.073046 0.000000 8 H 1.074706 1.808414 0.000000 9 C 3.239082 3.512651 4.104214 0.000000 10 C 2.753846 2.817533 3.529548 1.387698 0.000000 11 H 4.114036 4.220855 5.058465 1.074877 2.131725 12 H 3.527008 4.073221 4.222276 1.074177 2.130374 13 H 3.264823 2.957940 4.087730 2.116987 1.075647 14 C 2.158710 2.476462 2.564376 2.417227 1.377506 15 H 2.477611 3.145128 2.610702 2.710053 2.127707 16 H 2.564632 2.609288 2.725091 3.383083 2.126025 11 12 13 14 15 11 H 0.000000 12 H 1.807127 0.000000 13 H 2.433683 3.057682 0.000000 14 C 3.379344 2.708602 2.110322 0.000000 15 H 3.761908 2.560048 3.057431 1.073057 0.000000 16 H 4.251824 3.762390 2.430395 1.074678 1.808996 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 -1.048637 1.208936 -0.255269 2 6 0 -1.426997 -0.004915 0.301050 3 1 0 -1.365488 2.124172 0.210855 4 1 0 -0.903243 1.276910 -1.317374 5 1 0 -1.792930 -0.003663 1.312532 6 6 0 -1.047691 -1.208276 -0.251456 7 1 0 -0.871190 -1.283563 -1.307205 8 1 0 -1.341044 -2.127611 0.221580 9 6 0 1.044759 1.211758 0.255237 10 6 0 1.426797 -0.000755 -0.301149 11 1 0 1.359186 2.127974 -0.210643 12 1 0 0.898497 1.279975 1.317221 13 1 0 1.792853 0.001837 -1.312590 14 6 0 1.051603 -1.205457 0.251523 15 1 0 0.876578 -1.279961 1.307585 16 1 0 1.347769 -2.123820 -0.221581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616722 3.7574306 2.3660667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6981861389 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616706454 A.U. after 11 cycles Convg = 0.3893D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010181491 -0.001269446 -0.003206283 2 6 0.001224260 0.002496033 0.000228755 3 1 -0.001049325 0.000192174 -0.000296557 4 1 -0.001353139 -0.000022143 -0.000646384 5 1 0.000063520 -0.000069754 -0.000252927 6 6 -0.006129564 -0.001711115 -0.001091748 7 1 0.000235099 0.000504019 -0.000000367 8 1 -0.000434926 -0.000170928 0.000000202 9 6 0.010213149 -0.001041067 0.003189556 10 6 -0.001297290 0.002337838 -0.000215123 11 1 0.001064468 0.000181881 0.000333071 12 1 0.001305943 -0.000122913 0.000645453 13 1 -0.000042658 -0.000072689 0.000257495 14 6 0.006079016 -0.001381329 0.001072236 15 1 -0.000146308 0.000345906 0.000027536 16 1 0.000449246 -0.000196467 -0.000044916 ------------------------------------------------------------------- Cartesian Forces: Max 0.010213149 RMS 0.002644757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002296756 RMS 0.000408961 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 --- -0.02176 0.00527 0.01778 0.01842 0.02077 Eigenvalues --- 0.02487 0.03318 0.03750 0.03812 0.03922 Eigenvalues --- 0.04153 0.04193 0.04432 0.04927 0.04940 Eigenvalues --- 0.04977 0.05128 0.05645 0.05879 0.06158 Eigenvalues --- 0.06577 0.06628 0.06705 0.09470 0.10083 Eigenvalues --- 0.10139 0.10452 0.12398 0.25162 0.25246 Eigenvalues --- 0.25627 0.26599 0.27385 0.28180 0.28501 Eigenvalues --- 0.28777 0.31452 0.32303 0.33637 0.34582 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 0.31380 -0.30933 0.24473 0.24467 -0.23121 R14 R24 R21 R7 R15 1 -0.23055 0.16875 0.16621 -0.15598 -0.15271 RFO step: Lambda0=7.782263770D-05 Lambda=-3.47729741D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.00873605 RMS(Int)= 0.00010192 Iteration 2 RMS(Cart)= 0.00007018 RMS(Int)= 0.00006898 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62262 0.00000 0.00000 -0.00028 -0.00037 2.62226 R2 2.03119 0.00061 0.00000 0.00072 0.00062 2.03181 R3 2.02987 0.00042 0.00000 0.00065 0.00056 2.03043 R4 4.07188 -0.00230 0.00000 -0.09107 -0.09108 3.98080 R5 5.20729 -0.00123 0.00000 -0.06106 -0.06102 5.14627 R6 4.87104 -0.00167 0.00000 -0.07211 -0.07208 4.79896 R7 4.73153 -0.00167 0.00000 -0.07131 -0.07128 4.66025 R8 2.03267 0.00026 0.00000 0.00031 0.00031 2.03298 R9 2.60290 0.00129 0.00000 0.00823 0.00811 2.61101 R10 5.20686 -0.00123 0.00000 -0.06106 -0.06103 5.14583 R11 5.37542 -0.00089 0.00000 -0.04850 -0.04845 5.32697 R12 5.20523 -0.00024 0.00000 -0.06480 -0.06478 5.14045 R13 5.32665 -0.00012 0.00000 -0.03250 -0.03244 5.29421 R14 4.87086 -0.00167 0.00000 -0.07210 -0.07206 4.79880 R15 4.73265 -0.00167 0.00000 -0.07086 -0.07082 4.66183 R16 5.37634 -0.00087 0.00000 -0.04796 -0.04791 5.32843 R17 2.02776 0.00003 0.00000 0.00118 0.00117 2.02893 R18 2.03090 0.00042 0.00000 0.00108 0.00100 2.03191 R19 5.20402 -0.00023 0.00000 -0.06467 -0.06467 5.13935 R20 4.07937 -0.00127 0.00000 -0.10489 -0.10497 3.97440 R21 4.68201 -0.00060 0.00000 -0.06123 -0.06120 4.62080 R22 4.84645 -0.00088 0.00000 -0.07975 -0.07973 4.76672 R23 5.32437 -0.00013 0.00000 -0.03292 -0.03287 5.29150 R24 4.67983 -0.00060 0.00000 -0.06142 -0.06141 4.61843 R25 4.84597 -0.00086 0.00000 -0.07947 -0.07946 4.76651 R26 2.62237 0.00005 0.00000 -0.00024 -0.00033 2.62204 R27 2.03122 0.00061 0.00000 0.00071 0.00061 2.03184 R28 2.02990 0.00039 0.00000 0.00064 0.00054 2.03045 R29 2.03268 0.00026 0.00000 0.00029 0.00029 2.03297 R30 2.60311 0.00124 0.00000 0.00819 0.00807 2.61118 R31 2.02778 0.00007 0.00000 0.00117 0.00117 2.02895 R32 2.03085 0.00044 0.00000 0.00112 0.00104 2.03188 A1 2.08351 -0.00025 0.00000 -0.00408 -0.00416 2.07935 A2 2.08129 0.00013 0.00000 -0.00225 -0.00234 2.07895 A3 1.43803 0.00036 0.00000 0.00460 0.00460 1.44262 A4 2.16466 0.00066 0.00000 0.01527 0.01538 2.18005 A5 1.99853 -0.00015 0.00000 -0.00486 -0.00496 1.99357 A6 2.27292 0.00015 0.00000 0.01207 0.01211 2.28502 A7 1.53505 -0.00009 0.00000 0.00232 0.00227 1.53732 A8 1.50347 -0.00016 0.00000 0.00149 0.00143 1.50490 A9 1.43853 -0.00011 0.00000 0.00216 0.00210 1.44063 A10 2.11056 0.00034 0.00000 0.01310 0.01316 2.12372 A11 0.81983 0.00030 0.00000 0.01041 0.01050 0.83033 A12 0.82889 0.00036 0.00000 0.01101 0.01111 0.84000 A13 0.72662 0.00042 0.00000 0.01044 0.01054 0.73717 A14 2.05859 0.00010 0.00000 0.00059 0.00056 2.05915 A15 2.12735 -0.00019 0.00000 -0.00541 -0.00560 2.12174 A16 1.69984 -0.00015 0.00000 -0.00291 -0.00289 1.69694 A17 1.89228 -0.00023 0.00000 -0.00458 -0.00465 1.88764 A18 2.06224 -0.00003 0.00000 -0.00088 -0.00090 2.06134 A19 1.89685 0.00012 0.00000 0.00230 0.00230 1.89915 A20 1.51243 -0.00003 0.00000 -0.00163 -0.00164 1.51080 A21 1.90027 0.00003 0.00000 0.00131 0.00130 1.90157 A22 1.51353 0.00001 0.00000 -0.00210 -0.00207 1.51146 A23 1.70325 -0.00003 0.00000 -0.00645 -0.00644 1.69681 A24 1.88893 0.00003 0.00000 -0.00613 -0.00613 1.88281 A25 0.90833 0.00033 0.00000 0.01181 0.01187 0.92020 A26 1.01521 0.00025 0.00000 0.01012 0.01011 1.02532 A27 1.00943 0.00036 0.00000 0.01225 0.01231 1.02174 A28 0.93807 0.00024 0.00000 0.00839 0.00839 0.94645 A29 2.09584 -0.00040 0.00000 -0.00708 -0.00734 2.08850 A30 2.08935 0.00007 0.00000 -0.00552 -0.00572 2.08363 A31 1.44204 -0.00018 0.00000 0.00476 0.00474 1.44678 A32 2.17053 0.00020 0.00000 0.01759 0.01769 2.18823 A33 2.00197 0.00017 0.00000 -0.00495 -0.00531 1.99666 A34 2.08212 0.00040 0.00000 0.02427 0.02435 2.10646 A35 1.40278 0.00031 0.00000 0.01349 0.01347 1.41625 A36 2.25017 0.00033 0.00000 0.01688 0.01696 2.26713 A37 1.48096 0.00010 0.00000 0.00506 0.00505 1.48601 A38 1.51522 -0.00010 0.00000 0.00503 0.00500 1.52022 A39 0.83141 0.00024 0.00000 0.01151 0.01156 0.84297 A40 0.81956 0.00043 0.00000 0.01267 0.01278 0.83234 A41 0.73312 0.00025 0.00000 0.01067 0.01072 0.74384 A42 0.81996 0.00029 0.00000 0.01038 0.01047 0.83042 A43 0.82869 0.00036 0.00000 0.01098 0.01107 0.83976 A44 1.43822 0.00036 0.00000 0.00460 0.00460 1.44282 A45 2.27314 0.00015 0.00000 0.01206 0.01210 2.28524 A46 0.72671 0.00042 0.00000 0.01040 0.01050 0.73721 A47 2.16497 0.00065 0.00000 0.01527 0.01538 2.18035 A48 1.53513 -0.00008 0.00000 0.00232 0.00227 1.53740 A49 1.43762 -0.00010 0.00000 0.00191 0.00184 1.43946 A50 1.50394 -0.00016 0.00000 0.00153 0.00147 1.50541 A51 2.10976 0.00035 0.00000 0.01277 0.01283 2.12259 A52 2.08343 -0.00025 0.00000 -0.00397 -0.00406 2.07937 A53 2.08216 0.00011 0.00000 -0.00228 -0.00235 2.07981 A54 1.99787 -0.00013 0.00000 -0.00479 -0.00490 1.99297 A55 0.90840 0.00033 0.00000 0.01181 0.01187 0.92026 A56 1.01589 0.00023 0.00000 0.01003 0.01003 1.02592 A57 1.89686 0.00012 0.00000 0.00221 0.00221 1.89907 A58 1.70375 -0.00005 0.00000 -0.00651 -0.00649 1.69726 A59 1.00920 0.00037 0.00000 0.01222 0.01228 1.02148 A60 0.93845 0.00023 0.00000 0.00827 0.00827 0.94672 A61 1.51252 -0.00003 0.00000 -0.00169 -0.00170 1.51082 A62 1.88914 0.00003 0.00000 -0.00620 -0.00621 1.88293 A63 1.69967 -0.00014 0.00000 -0.00291 -0.00290 1.69677 A64 1.90055 0.00002 0.00000 0.00127 0.00126 1.90182 A65 1.89277 -0.00024 0.00000 -0.00465 -0.00472 1.88805 A66 1.51367 0.00001 0.00000 -0.00217 -0.00214 1.51153 A67 2.05849 0.00010 0.00000 0.00053 0.00050 2.05900 A68 2.12739 -0.00019 0.00000 -0.00544 -0.00563 2.12176 A69 2.06242 -0.00003 0.00000 -0.00081 -0.00083 2.06159 A70 0.83173 0.00023 0.00000 0.01147 0.01153 0.84326 A71 0.81943 0.00043 0.00000 0.01267 0.01278 0.83221 A72 1.44157 -0.00017 0.00000 0.00482 0.00479 1.44636 A73 2.25023 0.00032 0.00000 0.01672 0.01680 2.26703 A74 0.73307 0.00025 0.00000 0.01074 0.01079 0.74386 A75 2.08359 0.00038 0.00000 0.02444 0.02453 2.10812 A76 1.48061 0.00011 0.00000 0.00498 0.00496 1.48557 A77 2.16994 0.00021 0.00000 0.01762 0.01771 2.18766 A78 1.40437 0.00028 0.00000 0.01353 0.01352 1.41789 A79 1.51546 -0.00011 0.00000 0.00489 0.00486 1.52032 A80 2.09440 -0.00034 0.00000 -0.00673 -0.00703 2.08737 A81 2.08939 0.00007 0.00000 -0.00556 -0.00575 2.08364 A82 2.00300 0.00011 0.00000 -0.00530 -0.00564 1.99736 D1 -0.28386 -0.00036 0.00000 -0.01668 -0.01669 -0.30055 D2 -3.13894 0.00009 0.00000 0.00619 0.00615 -3.13279 D3 -2.30822 -0.00034 0.00000 -0.01659 -0.01659 -2.32482 D4 -1.96327 -0.00028 0.00000 -0.01179 -0.01179 -1.97506 D5 -2.89153 0.00024 0.00000 0.00773 0.00771 -2.88383 D6 0.53657 0.00070 0.00000 0.03060 0.03055 0.56712 D7 1.36729 0.00026 0.00000 0.00782 0.00780 1.37510 D8 1.71224 0.00032 0.00000 0.01262 0.01261 1.72485 D9 2.02457 -0.00003 0.00000 -0.00068 -0.00069 2.02388 D10 -0.83052 0.00042 0.00000 0.02219 0.02215 -0.80836 D11 0.00020 -0.00001 0.00000 -0.00059 -0.00059 -0.00038 D12 0.34515 0.00005 0.00000 0.00421 0.00422 0.34937 D13 1.62387 -0.00017 0.00000 -0.00428 -0.00429 1.61958 D14 -1.23122 0.00029 0.00000 0.01859 0.01855 -1.21266 D15 -0.40050 -0.00015 0.00000 -0.00419 -0.00419 -0.40468 D16 -0.05555 -0.00009 0.00000 0.00062 0.00061 -0.05493 D17 0.40893 0.00001 0.00000 -0.00456 -0.00463 0.40430 D18 0.86387 -0.00003 0.00000 -0.00299 -0.00307 0.86079 D19 2.15033 0.00002 0.00000 -0.00209 -0.00212 2.14821 D20 -0.00041 0.00002 0.00000 0.00118 0.00116 0.00076 D21 2.54453 0.00005 0.00000 -0.00134 -0.00136 2.54317 D22 2.99946 0.00002 0.00000 0.00023 0.00020 2.99967 D23 -1.99726 0.00006 0.00000 0.00113 0.00115 -1.99610 D24 2.13519 0.00007 0.00000 0.00440 0.00444 2.13963 D25 3.09245 0.00020 0.00000 0.00113 0.00114 3.09359 D26 -2.73580 0.00017 0.00000 0.00270 0.00270 -2.73310 D27 -1.44933 0.00021 0.00000 0.00360 0.00366 -1.44568 D28 2.68311 0.00022 0.00000 0.00687 0.00694 2.69005 D29 2.08190 -0.00008 0.00000 -0.00310 -0.00315 2.07875 D30 2.53683 -0.00011 0.00000 -0.00153 -0.00159 2.53524 D31 -2.45989 -0.00007 0.00000 -0.00063 -0.00063 -2.46052 D32 1.67255 -0.00006 0.00000 0.00264 0.00265 1.67520 D33 -0.50596 -0.00059 0.00000 -0.04246 -0.04234 -0.54830 D34 3.11635 -0.00026 0.00000 0.00004 0.00004 3.11640 D35 0.83063 -0.00056 0.00000 -0.02143 -0.02141 0.80922 D36 1.22753 -0.00034 0.00000 -0.01686 -0.01680 1.21073 D37 2.92272 -0.00016 0.00000 -0.01977 -0.01970 2.90301 D38 0.26185 0.00018 0.00000 0.02273 0.02268 0.28453 D39 -2.02388 -0.00012 0.00000 0.00126 0.00123 -2.02265 D40 -1.62698 0.00010 0.00000 0.00583 0.00584 -1.62114 D41 -1.33649 -0.00005 0.00000 -0.02162 -0.02153 -1.35802 D42 2.28582 0.00028 0.00000 0.02088 0.02086 2.30668 D43 0.00010 -0.00001 0.00000 -0.00059 -0.00059 -0.00049 D44 0.39699 0.00020 0.00000 0.00398 0.00402 0.40101 D45 -1.68286 -0.00019 0.00000 -0.02558 -0.02551 -1.70837 D46 1.93946 0.00015 0.00000 0.01691 0.01688 1.95633 D47 -0.34627 -0.00015 0.00000 -0.00456 -0.00457 -0.35084 D48 0.05063 0.00007 0.00000 0.00002 0.00004 0.05067 D49 -1.44949 0.00022 0.00000 0.00364 0.00370 -1.44579 D50 -2.46022 -0.00006 0.00000 -0.00055 -0.00056 -2.46078 D51 2.15009 0.00002 0.00000 -0.00210 -0.00213 2.14796 D52 -1.99735 0.00006 0.00000 0.00127 0.00129 -1.99606 D53 2.68341 0.00022 0.00000 0.00692 0.00699 2.69040 D54 1.67268 -0.00006 0.00000 0.00273 0.00273 1.67541 D55 -0.00019 0.00003 0.00000 0.00118 0.00116 0.00097 D56 2.13555 0.00007 0.00000 0.00455 0.00458 2.14013 D57 3.09267 0.00020 0.00000 0.00118 0.00119 3.09387 D58 2.08194 -0.00008 0.00000 -0.00302 -0.00306 2.07888 D59 0.40907 0.00000 0.00000 -0.00457 -0.00464 0.40444 D60 2.54482 0.00004 0.00000 -0.00120 -0.00122 2.54360 D61 -2.73542 0.00016 0.00000 0.00267 0.00267 -2.73275 D62 2.53703 -0.00012 0.00000 -0.00153 -0.00158 2.53545 D63 0.86416 -0.00004 0.00000 -0.00308 -0.00315 0.86101 D64 2.99991 0.00000 0.00000 0.00029 0.00027 3.00017 D65 0.93032 -0.00029 0.00000 -0.00869 -0.00879 0.92153 D66 -1.67143 0.00004 0.00000 -0.00184 -0.00189 -1.67332 D67 -2.69006 0.00002 0.00000 -0.00504 -0.00512 -2.69518 D68 -0.00041 0.00002 0.00000 0.00118 0.00116 0.00076 D69 -2.13873 -0.00004 0.00000 -0.00164 -0.00165 -2.14038 D70 2.46596 -0.00001 0.00000 -0.00156 -0.00159 2.46437 D71 1.44732 -0.00003 0.00000 -0.00477 -0.00482 1.44251 D72 -2.14621 -0.00003 0.00000 0.00146 0.00147 -2.14474 D73 1.99866 -0.00009 0.00000 -0.00137 -0.00135 1.99731 D74 -2.08311 0.00019 0.00000 0.00301 0.00301 -2.08010 D75 -3.10174 0.00017 0.00000 -0.00020 -0.00022 -3.10196 D76 -0.41209 0.00017 0.00000 0.00603 0.00607 -0.40602 D77 -2.55041 0.00011 0.00000 0.00320 0.00325 -2.54716 D78 -2.53841 0.00012 0.00000 0.00201 0.00200 -2.53641 D79 2.72614 0.00010 0.00000 -0.00120 -0.00123 2.72491 D80 -0.86739 0.00010 0.00000 0.00503 0.00505 -0.86234 D81 -3.00571 0.00004 0.00000 0.00220 0.00224 -3.00347 D82 2.01884 0.00009 0.00000 0.00157 0.00160 2.02044 D83 -0.41199 0.00018 0.00000 0.00603 0.00607 -0.40592 D84 -0.86733 0.00011 0.00000 0.00506 0.00508 -0.86226 D85 -0.00019 0.00003 0.00000 0.00118 0.00116 0.00097 D86 -2.14592 -0.00003 0.00000 0.00154 0.00155 -2.14437 D87 -2.55064 0.00013 0.00000 0.00312 0.00318 -2.54746 D88 -3.00598 0.00006 0.00000 0.00215 0.00218 -3.00380 D89 -2.13884 -0.00003 0.00000 -0.00173 -0.00173 -2.14058 D90 1.99862 -0.00008 0.00000 -0.00137 -0.00134 1.99727 D91 -2.08294 0.00019 0.00000 0.00282 0.00283 -2.08011 D92 -2.53828 0.00012 0.00000 0.00185 0.00184 -2.53644 D93 -1.67114 0.00004 0.00000 -0.00203 -0.00208 -1.67322 D94 2.46632 -0.00002 0.00000 -0.00167 -0.00169 2.46463 D95 -3.10175 0.00017 0.00000 -0.00026 -0.00028 -3.10202 D96 2.72609 0.00010 0.00000 -0.00123 -0.00127 2.72482 D97 -2.68995 0.00002 0.00000 -0.00511 -0.00519 -2.69514 D98 1.44751 -0.00004 0.00000 -0.00475 -0.00480 1.44271 D99 2.01374 0.00019 0.00000 0.00355 0.00358 2.01733 D100 0.94723 -0.00043 0.00000 -0.01576 -0.01592 0.93131 D101 0.00010 -0.00001 0.00000 -0.00059 -0.00059 -0.00049 D102 0.34484 0.00005 0.00000 0.00429 0.00429 0.34913 D103 2.02466 -0.00004 0.00000 -0.00075 -0.00076 2.02390 D104 -0.83102 0.00043 0.00000 0.02224 0.02220 -0.80881 D105 -0.40067 -0.00014 0.00000 -0.00412 -0.00413 -0.40480 D106 -0.05593 -0.00008 0.00000 0.00076 0.00075 -0.05518 D107 1.62389 -0.00017 0.00000 -0.00429 -0.00430 1.61959 D108 -1.23179 0.00030 0.00000 0.01870 0.01866 -1.21312 D109 -2.30869 -0.00034 0.00000 -0.01662 -0.01662 -2.32532 D110 -1.96395 -0.00027 0.00000 -0.01174 -0.01174 -1.97569 D111 -0.28413 -0.00036 0.00000 -0.01679 -0.01680 -0.30093 D112 -3.13981 0.00010 0.00000 0.00621 0.00617 -3.13364 D113 1.36676 0.00026 0.00000 0.00751 0.00750 1.37426 D114 1.71151 0.00033 0.00000 0.01239 0.01238 1.72388 D115 -2.89186 0.00024 0.00000 0.00735 0.00732 -2.88454 D116 0.53565 0.00070 0.00000 0.03034 0.03029 0.56594 D117 0.00021 -0.00001 0.00000 -0.00059 -0.00059 -0.00039 D118 0.39698 0.00022 0.00000 0.00404 0.00407 0.40105 D119 -1.33718 -0.00005 0.00000 -0.02186 -0.02178 -1.35895 D120 2.28571 0.00029 0.00000 0.02071 0.02069 2.30640 D121 -0.34628 -0.00015 0.00000 -0.00453 -0.00455 -0.35083 D122 0.05049 0.00008 0.00000 0.00010 0.00012 0.05061 D123 -1.68366 -0.00019 0.00000 -0.02580 -0.02573 -1.70939 D124 1.93923 0.00015 0.00000 0.01677 0.01673 1.95596 D125 0.83088 -0.00056 0.00000 -0.02146 -0.02144 0.80944 D126 1.22765 -0.00033 0.00000 -0.01683 -0.01677 1.21088 D127 -0.50650 -0.00060 0.00000 -0.04273 -0.04262 -0.54913 D128 3.11638 -0.00026 0.00000 -0.00016 -0.00015 3.11623 D129 -2.02418 -0.00011 0.00000 0.00138 0.00135 -2.02283 D130 -1.62741 0.00011 0.00000 0.00601 0.00602 -1.62139 D131 2.92162 -0.00016 0.00000 -0.01989 -0.01983 2.90179 D132 0.26132 0.00019 0.00000 0.02268 0.02264 0.28396 Item Value Threshold Converged? Maximum Force 0.002297 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.051935 0.001800 NO RMS Displacement 0.008735 0.001200 NO Predicted change in Energy=-1.491975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025257 1.210243 0.242166 2 6 0 1.412963 -0.001173 -0.312537 3 1 0 1.343846 2.125294 -0.223897 4 1 0 0.894237 1.279878 1.306331 5 1 0 1.771769 -0.000099 -1.326743 6 6 0 1.023827 -1.206768 0.238978 7 1 0 0.873283 -1.282037 1.299369 8 1 0 1.325140 -2.124619 -0.233140 9 6 0 -1.024847 1.210096 -0.242217 10 6 0 -1.412803 -0.001040 0.312634 11 1 0 -1.343571 2.125318 0.223448 12 1 0 -0.892864 1.280223 -1.306237 13 1 0 -1.771658 0.000456 1.326818 14 6 0 -1.024311 -1.206912 -0.238963 15 1 0 -0.875187 -1.281348 -1.299624 16 1 0 -1.325695 -2.124602 0.233399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387638 0.000000 3 H 1.075189 2.129436 0.000000 4 H 1.074460 2.128591 1.805125 0.000000 5 H 2.117471 1.075805 2.432423 3.056384 0.000000 6 C 2.417014 1.381686 3.379246 2.709141 2.113516 7 H 2.711500 2.128405 3.761871 2.562010 3.057304 8 H 3.381886 2.126745 4.249965 3.761150 2.430850 9 C 2.106550 2.723056 2.539415 2.466932 3.234475 10 C 2.723289 2.894095 3.522538 2.819683 3.581767 11 H 2.539499 3.522459 2.724395 2.625869 4.077478 12 H 2.466098 2.818910 2.624591 3.165319 2.956335 13 H 3.234623 3.581800 4.077501 2.957082 4.426879 14 C 3.205441 2.720207 4.088030 3.500412 3.233841 15 H 3.492395 2.801574 4.205533 4.059771 2.940869 16 H 4.080226 3.508168 5.039562 4.203542 4.067165 6 7 8 9 10 6 C 0.000000 7 H 1.073665 0.000000 8 H 1.075238 1.806296 0.000000 9 C 3.204660 3.491434 4.079565 0.000000 10 C 2.719627 2.800140 3.507676 1.387523 0.000000 11 H 4.087494 4.205010 5.039093 1.075202 2.129352 12 H 3.499503 4.058772 4.202860 1.074465 2.129017 13 H 3.233500 2.939601 4.066887 2.117268 1.075801 14 C 2.103164 2.443966 2.522329 2.417010 1.381779 15 H 2.445222 3.132397 2.586490 2.710683 2.127815 16 H 2.522440 2.584900 2.691576 3.381853 2.126825 11 12 13 14 15 11 H 0.000000 12 H 1.804787 0.000000 13 H 2.432225 3.056642 0.000000 14 C 3.379275 2.709648 2.113749 0.000000 15 H 3.760917 2.561640 3.056939 1.073676 0.000000 16 H 4.249969 3.761735 2.431115 1.075227 1.806708 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 -1.024203 1.207788 -0.255784 2 6 0 -1.416985 -0.004344 0.293759 3 1 0 -1.350649 2.122247 0.205984 4 1 0 -0.879201 1.277662 -1.318119 5 1 0 -1.789220 -0.003934 1.303114 6 6 0 -1.018324 -1.209216 -0.252509 7 1 0 -0.853580 -1.284209 -1.310806 8 1 0 -1.324170 -2.127624 0.215595 9 6 0 1.019289 1.211453 0.255765 10 6 0 1.416824 0.001038 -0.293855 11 1 0 1.342463 2.127263 -0.205655 12 1 0 0.873066 1.281338 1.317937 13 1 0 1.789104 0.003197 -1.303186 14 6 0 1.023288 -1.205552 0.252572 15 1 0 0.860238 -1.280261 1.311163 16 1 0 1.332618 -2.122682 -0.215722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5675449 3.8673265 2.4080092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8839914442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618184651 A.U. after 11 cycles Convg = 0.4268D-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 -0.005966037 -0.001247089 -0.001924332 2 6 0.001789677 0.001857846 -0.000119342 3 1 -0.001204745 0.000308000 -0.000385295 4 1 -0.001245573 -0.000038043 -0.000642869 5 1 0.000109151 -0.000058262 -0.000114565 6 6 -0.004532460 -0.001074106 -0.000765133 7 1 0.000156631 0.000327949 -0.000133319 8 1 -0.000457190 -0.000126270 0.000029814 9 6 0.006021623 -0.001041579 0.001912043 10 6 -0.001846818 0.001751026 0.000110837 11 1 0.001215226 0.000295182 0.000424249 12 1 0.001176228 -0.000133291 0.000634511 13 1 -0.000096609 -0.000070594 0.000122880 14 6 0.004470529 -0.000823814 0.000758148 15 1 -0.000055434 0.000212060 0.000157617 16 1 0.000465802 -0.000139016 -0.000065244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021623 RMS 0.001746947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001388365 RMS 0.000284105 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 --- -0.02171 0.00576 0.01765 0.01849 0.02070 Eigenvalues --- 0.02448 0.03286 0.03722 0.03773 0.03946 Eigenvalues --- 0.04165 0.04177 0.04432 0.04928 0.04938 Eigenvalues --- 0.04961 0.05155 0.05684 0.05907 0.06132 Eigenvalues --- 0.06643 0.06698 0.06733 0.09516 0.10159 Eigenvalues --- 0.10180 0.10494 0.12528 0.24987 0.25085 Eigenvalues --- 0.25390 0.26459 0.27175 0.27943 0.28288 Eigenvalues --- 0.28563 0.31328 0.32153 0.33500 0.34402 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 0.31781 -0.30621 0.24726 0.24722 -0.22720 R14 R24 R21 R7 R15 1 -0.22651 0.17103 0.16856 -0.15232 -0.14903 RFO step: Lambda0=1.076443878D-05 Lambda=-1.82831146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.00890655 RMS(Int)= 0.00010245 Iteration 2 RMS(Cart)= 0.00006950 RMS(Int)= 0.00006993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62226 -0.00007 0.00000 0.00143 0.00137 2.62363 R2 2.03181 0.00047 0.00000 0.00076 0.00062 2.03244 R3 2.03043 0.00023 0.00000 0.00023 0.00011 2.03055 R4 3.98080 -0.00139 0.00000 -0.09639 -0.09641 3.88439 R5 5.14627 -0.00063 0.00000 -0.05940 -0.05937 5.08690 R6 4.79896 -0.00114 0.00000 -0.08005 -0.08000 4.71896 R7 4.66025 -0.00120 0.00000 -0.07920 -0.07916 4.58109 R8 2.03298 0.00014 0.00000 0.00024 0.00024 2.03322 R9 2.61101 0.00092 0.00000 0.00763 0.00754 2.61855 R10 5.14583 -0.00062 0.00000 -0.05928 -0.05926 5.08657 R11 5.32697 -0.00062 0.00000 -0.05075 -0.05070 5.27627 R12 5.14045 -0.00001 0.00000 -0.05782 -0.05781 5.08264 R13 5.29421 -0.00002 0.00000 -0.03086 -0.03079 5.26342 R14 4.79880 -0.00116 0.00000 -0.08013 -0.08007 4.71873 R15 4.66183 -0.00121 0.00000 -0.07905 -0.07900 4.58282 R16 5.32843 -0.00061 0.00000 -0.05041 -0.05036 5.27807 R17 2.02893 -0.00004 0.00000 0.00091 0.00090 2.02983 R18 2.03191 0.00027 0.00000 0.00069 0.00062 2.03252 R19 5.13935 0.00001 0.00000 -0.05744 -0.05744 5.08191 R20 3.97440 -0.00088 0.00000 -0.09708 -0.09716 3.87725 R21 4.62080 -0.00052 0.00000 -0.05918 -0.05916 4.56164 R22 4.76672 -0.00068 0.00000 -0.07468 -0.07467 4.69205 R23 5.29150 -0.00003 0.00000 -0.03072 -0.03065 5.26085 R24 4.61843 -0.00051 0.00000 -0.05890 -0.05889 4.55954 R25 4.76651 -0.00066 0.00000 -0.07430 -0.07430 4.69221 R26 2.62204 -0.00003 0.00000 0.00151 0.00144 2.62348 R27 2.03184 0.00046 0.00000 0.00074 0.00060 2.03244 R28 2.03045 0.00020 0.00000 0.00022 0.00011 2.03055 R29 2.03297 0.00015 0.00000 0.00024 0.00024 2.03321 R30 2.61118 0.00088 0.00000 0.00756 0.00747 2.61865 R31 2.02895 -0.00001 0.00000 0.00090 0.00089 2.02984 R32 2.03188 0.00029 0.00000 0.00073 0.00065 2.03253 A1 2.07935 -0.00018 0.00000 -0.00373 -0.00384 2.07551 A2 2.07895 0.00017 0.00000 -0.00274 -0.00281 2.07614 A3 1.44262 0.00036 0.00000 0.00709 0.00709 1.44971 A4 2.18005 0.00054 0.00000 0.01905 0.01919 2.19924 A5 1.99357 -0.00009 0.00000 -0.00458 -0.00465 1.98892 A6 2.28502 -0.00007 0.00000 0.01010 0.01013 2.29515 A7 1.53732 -0.00021 0.00000 -0.00088 -0.00094 1.53638 A8 1.50490 -0.00022 0.00000 -0.00046 -0.00054 1.50437 A9 1.44063 -0.00021 0.00000 0.00016 0.00007 1.44070 A10 2.12372 0.00011 0.00000 0.01222 0.01231 2.13603 A11 0.83033 0.00018 0.00000 0.01155 0.01165 0.84198 A12 0.84000 0.00022 0.00000 0.01176 0.01188 0.85188 A13 0.73717 0.00031 0.00000 0.01212 0.01226 0.74942 A14 2.05915 0.00013 0.00000 0.00073 0.00070 2.05984 A15 2.12174 -0.00025 0.00000 -0.00703 -0.00726 2.11448 A16 1.69694 -0.00019 0.00000 -0.00595 -0.00595 1.69099 A17 1.88764 -0.00023 0.00000 -0.00779 -0.00786 1.87978 A18 2.06134 0.00002 0.00000 -0.00044 -0.00046 2.06088 A19 1.89915 0.00012 0.00000 0.00287 0.00288 1.90203 A20 1.51080 0.00004 0.00000 -0.00113 -0.00113 1.50967 A21 1.90157 0.00005 0.00000 0.00193 0.00193 1.90350 A22 1.51146 0.00005 0.00000 -0.00112 -0.00109 1.51037 A23 1.69681 -0.00015 0.00000 -0.00664 -0.00664 1.69017 A24 1.88281 -0.00009 0.00000 -0.00620 -0.00620 1.87660 A25 0.92020 0.00015 0.00000 0.01105 0.01108 0.93128 A26 1.02532 0.00011 0.00000 0.00954 0.00953 1.03486 A27 1.02174 0.00019 0.00000 0.01158 0.01163 1.03337 A28 0.94645 0.00013 0.00000 0.00794 0.00794 0.95440 A29 2.08850 -0.00023 0.00000 -0.00741 -0.00764 2.08086 A30 2.08363 0.00000 0.00000 -0.00479 -0.00497 2.07865 A31 1.44678 -0.00002 0.00000 0.00552 0.00551 1.45229 A32 2.18823 0.00021 0.00000 0.01753 0.01763 2.20586 A33 1.99666 0.00011 0.00000 -0.00524 -0.00552 1.99113 A34 2.10646 0.00025 0.00000 0.02175 0.02183 2.12829 A35 1.41625 0.00018 0.00000 0.01182 0.01180 1.42805 A36 2.26713 0.00018 0.00000 0.01497 0.01503 2.28216 A37 1.48601 0.00003 0.00000 0.00454 0.00453 1.49053 A38 1.52022 -0.00011 0.00000 0.00338 0.00335 1.52356 A39 0.84297 0.00017 0.00000 0.01063 0.01067 0.85365 A40 0.83234 0.00028 0.00000 0.01191 0.01200 0.84434 A41 0.74384 0.00017 0.00000 0.01014 0.01020 0.75404 A42 0.83042 0.00018 0.00000 0.01151 0.01161 0.84203 A43 0.83976 0.00023 0.00000 0.01180 0.01191 0.85167 A44 1.44282 0.00035 0.00000 0.00703 0.00704 1.44986 A45 2.28524 -0.00007 0.00000 0.01013 0.01016 2.29540 A46 0.73721 0.00030 0.00000 0.01205 0.01219 0.74940 A47 2.18035 0.00052 0.00000 0.01899 0.01913 2.19949 A48 1.53740 -0.00020 0.00000 -0.00084 -0.00090 1.53649 A49 1.43946 -0.00018 0.00000 0.00014 0.00005 1.43952 A50 1.50541 -0.00023 0.00000 -0.00047 -0.00055 1.50486 A51 2.12259 0.00013 0.00000 0.01210 0.01218 2.13478 A52 2.07937 -0.00017 0.00000 -0.00363 -0.00374 2.07563 A53 2.07981 0.00012 0.00000 -0.00304 -0.00309 2.07672 A54 1.99297 -0.00005 0.00000 -0.00431 -0.00440 1.98856 A55 0.92026 0.00015 0.00000 0.01103 0.01106 0.93132 A56 1.02592 0.00009 0.00000 0.00933 0.00933 1.03525 A57 1.89907 0.00013 0.00000 0.00283 0.00284 1.90191 A58 1.69726 -0.00017 0.00000 -0.00680 -0.00679 1.69047 A59 1.02148 0.00020 0.00000 0.01162 0.01167 1.03314 A60 0.94672 0.00012 0.00000 0.00779 0.00779 0.95451 A61 1.51082 0.00003 0.00000 -0.00115 -0.00115 1.50967 A62 1.88293 -0.00009 0.00000 -0.00629 -0.00630 1.87663 A63 1.69677 -0.00018 0.00000 -0.00591 -0.00591 1.69087 A64 1.90182 0.00004 0.00000 0.00184 0.00184 1.90365 A65 1.88805 -0.00024 0.00000 -0.00795 -0.00802 1.88004 A66 1.51153 0.00005 0.00000 -0.00120 -0.00117 1.51036 A67 2.05900 0.00013 0.00000 0.00072 0.00069 2.05969 A68 2.12176 -0.00026 0.00000 -0.00704 -0.00727 2.11449 A69 2.06159 0.00002 0.00000 -0.00047 -0.00050 2.06109 A70 0.84326 0.00016 0.00000 0.01054 0.01058 0.85384 A71 0.83221 0.00028 0.00000 0.01194 0.01203 0.84424 A72 1.44636 -0.00001 0.00000 0.00566 0.00565 1.45201 A73 2.26703 0.00017 0.00000 0.01481 0.01487 2.28190 A74 0.74386 0.00017 0.00000 0.01020 0.01025 0.75411 A75 2.10812 0.00022 0.00000 0.02160 0.02167 2.12979 A76 1.48557 0.00004 0.00000 0.00451 0.00449 1.49006 A77 2.18766 0.00023 0.00000 0.01767 0.01778 2.20543 A78 1.41789 0.00014 0.00000 0.01155 0.01153 1.42942 A79 1.52032 -0.00012 0.00000 0.00320 0.00316 1.52348 A80 2.08737 -0.00018 0.00000 -0.00686 -0.00711 2.08026 A81 2.08364 0.00000 0.00000 -0.00486 -0.00504 2.07860 A82 1.99736 0.00006 0.00000 -0.00567 -0.00593 1.99143 D1 -0.30055 -0.00012 0.00000 -0.01672 -0.01674 -0.31729 D2 -3.13279 0.00027 0.00000 0.00809 0.00801 -3.12478 D3 -2.32482 -0.00011 0.00000 -0.01544 -0.01545 -2.34027 D4 -1.97506 -0.00010 0.00000 -0.01124 -0.01124 -1.98631 D5 -2.88383 0.00009 0.00000 0.00619 0.00617 -2.87766 D6 0.56712 0.00048 0.00000 0.03100 0.03092 0.59804 D7 1.37510 0.00010 0.00000 0.00747 0.00746 1.38255 D8 1.72485 0.00011 0.00000 0.01167 0.01167 1.73651 D9 2.02388 -0.00003 0.00000 -0.00137 -0.00138 2.02250 D10 -0.80836 0.00036 0.00000 0.02343 0.02337 -0.78499 D11 -0.00038 -0.00002 0.00000 -0.00010 -0.00009 -0.00047 D12 0.34937 -0.00001 0.00000 0.00411 0.00412 0.35349 D13 1.61958 -0.00014 0.00000 -0.00542 -0.00543 1.61415 D14 -1.21266 0.00025 0.00000 0.01939 0.01932 -1.19334 D15 -0.40468 -0.00013 0.00000 -0.00414 -0.00414 -0.40882 D16 -0.05493 -0.00013 0.00000 0.00006 0.00007 -0.05486 D17 0.40430 0.00002 0.00000 -0.00528 -0.00536 0.39894 D18 0.86079 -0.00001 0.00000 -0.00396 -0.00404 0.85675 D19 2.14821 0.00002 0.00000 -0.00261 -0.00265 2.14556 D20 0.00076 0.00003 0.00000 0.00018 0.00017 0.00092 D21 2.54317 0.00009 0.00000 0.00030 0.00030 2.54347 D22 2.99967 0.00006 0.00000 0.00163 0.00161 3.00128 D23 -1.99610 0.00009 0.00000 0.00297 0.00300 -1.99310 D24 2.13963 0.00010 0.00000 0.00577 0.00582 2.14545 D25 3.09359 0.00015 0.00000 0.00171 0.00175 3.09535 D26 -2.73310 0.00013 0.00000 0.00303 0.00307 -2.73002 D27 -1.44568 0.00015 0.00000 0.00438 0.00446 -1.44122 D28 2.69005 0.00017 0.00000 0.00717 0.00728 2.69733 D29 2.07875 -0.00008 0.00000 -0.00400 -0.00405 2.07470 D30 2.53524 -0.00011 0.00000 -0.00268 -0.00273 2.53251 D31 -2.46052 -0.00008 0.00000 -0.00133 -0.00134 -2.46186 D32 1.67520 -0.00007 0.00000 0.00146 0.00148 1.67668 D33 -0.54830 -0.00047 0.00000 -0.04218 -0.04205 -0.59035 D34 3.11640 -0.00024 0.00000 -0.00376 -0.00371 3.11268 D35 0.80922 -0.00044 0.00000 -0.02362 -0.02356 0.78566 D36 1.21073 -0.00026 0.00000 -0.01903 -0.01895 1.19178 D37 2.90301 -0.00010 0.00000 -0.01754 -0.01748 2.88553 D38 0.28453 0.00013 0.00000 0.02088 0.02085 0.30538 D39 -2.02265 -0.00007 0.00000 0.00102 0.00101 -2.02164 D40 -1.62114 0.00011 0.00000 0.00561 0.00562 -1.61552 D41 -1.35802 -0.00005 0.00000 -0.01862 -0.01854 -1.37656 D42 2.30668 0.00018 0.00000 0.01980 0.01979 2.32648 D43 -0.00049 -0.00002 0.00000 -0.00006 -0.00005 -0.00055 D44 0.40101 0.00016 0.00000 0.00453 0.00456 0.40557 D45 -1.70837 -0.00010 0.00000 -0.02258 -0.02252 -1.73089 D46 1.95633 0.00013 0.00000 0.01584 0.01581 1.97215 D47 -0.35084 -0.00007 0.00000 -0.00402 -0.00403 -0.35487 D48 0.05067 0.00010 0.00000 0.00056 0.00058 0.05124 D49 -1.44579 0.00016 0.00000 0.00448 0.00456 -1.44123 D50 -2.46078 -0.00007 0.00000 -0.00113 -0.00115 -2.46193 D51 2.14796 0.00002 0.00000 -0.00256 -0.00260 2.14536 D52 -1.99606 0.00009 0.00000 0.00314 0.00317 -1.99289 D53 2.69040 0.00017 0.00000 0.00715 0.00726 2.69765 D54 1.67541 -0.00007 0.00000 0.00153 0.00155 1.67696 D55 0.00097 0.00003 0.00000 0.00010 0.00009 0.00106 D56 2.14013 0.00010 0.00000 0.00581 0.00586 2.14599 D57 3.09387 0.00015 0.00000 0.00172 0.00176 3.09562 D58 2.07888 -0.00008 0.00000 -0.00390 -0.00395 2.07492 D59 0.40444 0.00001 0.00000 -0.00533 -0.00541 0.39902 D60 2.54360 0.00008 0.00000 0.00037 0.00036 2.54396 D61 -2.73275 0.00012 0.00000 0.00294 0.00298 -2.72977 D62 2.53545 -0.00011 0.00000 -0.00268 -0.00273 2.53272 D63 0.86101 -0.00001 0.00000 -0.00411 -0.00419 0.85682 D64 3.00017 0.00005 0.00000 0.00160 0.00158 3.00176 D65 0.92153 -0.00020 0.00000 -0.01007 -0.01017 0.91135 D66 -1.67332 0.00007 0.00000 -0.00239 -0.00246 -1.67578 D67 -2.69518 0.00004 0.00000 -0.00573 -0.00583 -2.70101 D68 0.00076 0.00003 0.00000 0.00018 0.00017 0.00092 D69 -2.14038 -0.00003 0.00000 -0.00412 -0.00415 -2.14453 D70 2.46437 0.00000 0.00000 -0.00100 -0.00103 2.46333 D71 1.44251 -0.00003 0.00000 -0.00434 -0.00441 1.43810 D72 -2.14474 -0.00004 0.00000 0.00157 0.00159 -2.14315 D73 1.99731 -0.00010 0.00000 -0.00273 -0.00273 1.99458 D74 -2.08010 0.00015 0.00000 0.00370 0.00371 -2.07639 D75 -3.10196 0.00013 0.00000 0.00036 0.00033 -3.10162 D76 -0.40602 0.00012 0.00000 0.00627 0.00633 -0.39969 D77 -2.54716 0.00006 0.00000 0.00197 0.00201 -2.54514 D78 -2.53641 0.00011 0.00000 0.00236 0.00235 -2.53407 D79 2.72491 0.00009 0.00000 -0.00098 -0.00102 2.72389 D80 -0.86234 0.00007 0.00000 0.00493 0.00497 -0.85737 D81 -3.00347 0.00002 0.00000 0.00063 0.00066 -3.00282 D82 2.02044 0.00010 0.00000 0.00320 0.00324 2.02368 D83 -0.40592 0.00012 0.00000 0.00623 0.00629 -0.39962 D84 -0.86226 0.00008 0.00000 0.00494 0.00498 -0.85728 D85 0.00097 0.00003 0.00000 0.00010 0.00009 0.00106 D86 -2.14437 -0.00004 0.00000 0.00151 0.00153 -2.14284 D87 -2.54746 0.00007 0.00000 0.00189 0.00194 -2.54553 D88 -3.00380 0.00003 0.00000 0.00060 0.00062 -3.00318 D89 -2.14058 -0.00002 0.00000 -0.00424 -0.00427 -2.14484 D90 1.99727 -0.00009 0.00000 -0.00283 -0.00282 1.99445 D91 -2.08011 0.00015 0.00000 0.00350 0.00352 -2.07659 D92 -2.53644 0.00011 0.00000 0.00221 0.00220 -2.53424 D93 -1.67322 0.00006 0.00000 -0.00263 -0.00269 -1.67591 D94 2.46463 -0.00001 0.00000 -0.00122 -0.00124 2.46338 D95 -3.10202 0.00013 0.00000 0.00028 0.00025 -3.10178 D96 2.72482 0.00009 0.00000 -0.00102 -0.00107 2.72376 D97 -2.69514 0.00004 0.00000 -0.00585 -0.00596 -2.70110 D98 1.44271 -0.00003 0.00000 -0.00445 -0.00451 1.43820 D99 2.01733 0.00017 0.00000 0.00417 0.00419 2.02152 D100 0.93131 -0.00033 0.00000 -0.01531 -0.01543 0.91588 D101 -0.00049 -0.00002 0.00000 -0.00006 -0.00005 -0.00054 D102 0.34913 -0.00001 0.00000 0.00426 0.00426 0.35339 D103 2.02390 -0.00003 0.00000 -0.00142 -0.00142 2.02248 D104 -0.80881 0.00036 0.00000 0.02360 0.02354 -0.78528 D105 -0.40480 -0.00012 0.00000 -0.00402 -0.00402 -0.40882 D106 -0.05518 -0.00011 0.00000 0.00029 0.00029 -0.05489 D107 1.61959 -0.00013 0.00000 -0.00538 -0.00539 1.61420 D108 -1.21312 0.00026 0.00000 0.01964 0.01957 -1.19356 D109 -2.32532 -0.00010 0.00000 -0.01544 -0.01545 -2.34077 D110 -1.97569 -0.00009 0.00000 -0.01113 -0.01114 -1.98683 D111 -0.30093 -0.00011 0.00000 -0.01680 -0.01682 -0.31774 D112 -3.13364 0.00028 0.00000 0.00822 0.00814 -3.12550 D113 1.37426 0.00010 0.00000 0.00728 0.00728 1.38154 D114 1.72388 0.00011 0.00000 0.01160 0.01159 1.73547 D115 -2.88454 0.00009 0.00000 0.00593 0.00591 -2.87863 D116 0.56594 0.00048 0.00000 0.03094 0.03086 0.59680 D117 -0.00039 -0.00002 0.00000 -0.00010 -0.00009 -0.00048 D118 0.40105 0.00017 0.00000 0.00459 0.00462 0.40567 D119 -1.35895 -0.00005 0.00000 -0.01872 -0.01865 -1.37760 D120 2.30640 0.00019 0.00000 0.01964 0.01963 2.32603 D121 -0.35083 -0.00007 0.00000 -0.00400 -0.00401 -0.35484 D122 0.05061 0.00012 0.00000 0.00069 0.00070 0.05131 D123 -1.70939 -0.00010 0.00000 -0.02262 -0.02257 -1.73196 D124 1.95596 0.00013 0.00000 0.01574 0.01571 1.97167 D125 0.80944 -0.00044 0.00000 -0.02371 -0.02365 0.78579 D126 1.21088 -0.00025 0.00000 -0.01902 -0.01894 1.19194 D127 -0.54913 -0.00047 0.00000 -0.04233 -0.04220 -0.59133 D128 3.11623 -0.00024 0.00000 -0.00398 -0.00393 3.11230 D129 -2.02283 -0.00007 0.00000 0.00114 0.00113 -2.02170 D130 -1.62139 0.00012 0.00000 0.00583 0.00584 -1.61556 D131 2.90179 -0.00010 0.00000 -0.01748 -0.01743 2.88436 D132 0.28396 0.00014 0.00000 0.02087 0.02085 0.30480 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.047769 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-9.077751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000409 1.209123 0.236286 2 6 0 1.403358 -0.000333 -0.313622 3 1 0 1.323164 2.124403 -0.227214 4 1 0 0.874226 1.280110 1.301008 5 1 0 1.762915 0.000305 -1.327698 6 6 0 0.998549 -1.207069 0.234113 7 1 0 0.864007 -1.281607 1.297184 8 1 0 1.308339 -2.124294 -0.234467 9 6 0 -1.000067 1.209123 -0.236267 10 6 0 -1.403312 -0.000135 0.313667 11 1 0 -1.322886 2.124578 0.226844 12 1 0 -0.872806 1.280366 -1.300844 13 1 0 -1.762861 0.000817 1.327739 14 6 0 -0.999044 -1.207060 -0.234189 15 1 0 -0.865798 -1.281271 -1.297451 16 1 0 -1.308808 -2.124144 0.234697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388363 0.000000 3 H 1.075519 2.128005 0.000000 4 H 1.074520 2.127568 1.802730 0.000000 5 H 2.118656 1.075933 2.432332 3.055775 0.000000 6 C 2.416193 1.385675 3.378891 2.709203 2.116899 7 H 2.710691 2.127736 3.759724 2.561741 3.056360 8 H 3.380547 2.127558 4.248729 3.759801 2.432224 9 C 2.055531 2.691695 2.497043 2.425124 3.207262 10 C 2.691870 2.875915 3.498555 2.793036 3.566380 11 H 2.497167 3.498536 2.684725 2.587326 4.056020 12 H 2.424207 2.792082 2.585994 3.133968 2.930239 13 H 3.207324 3.566372 4.055989 2.931132 4.413891 14 C 3.171293 2.689616 4.060954 3.471598 3.206542 15 H 3.469458 2.785281 4.187551 4.042319 2.924634 16 H 4.055016 3.488133 5.019043 4.182297 4.048437 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.075565 1.803748 0.000000 9 C 3.170758 3.468426 4.054678 0.000000 10 C 2.689229 2.783920 3.487915 1.388286 0.000000 11 H 4.060663 4.186911 5.018871 1.075519 2.128007 12 H 3.470648 4.041036 4.181658 1.074521 2.127855 13 H 3.206304 2.923350 4.048315 2.118484 1.075927 14 C 2.051752 2.412803 2.483009 2.416185 1.385730 15 H 2.413915 3.118389 2.562713 2.710387 2.127423 16 H 2.482926 2.561224 2.658867 3.380503 2.127577 11 12 13 14 15 11 H 0.000000 12 H 1.802525 0.000000 13 H 2.432264 3.055960 0.000000 14 C 3.378941 2.709424 2.117074 0.000000 15 H 3.759283 2.561649 3.056156 1.074144 0.000000 16 H 4.248753 3.760143 2.432358 1.075570 1.803931 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997881 1.206698 -0.256286 2 6 0 -1.409383 -0.003579 0.285422 3 1 0 -1.331669 2.121316 0.200660 4 1 0 -0.850522 1.277987 -1.318264 5 1 0 -1.789195 -0.003701 1.292087 6 6 0 -0.991294 -1.209486 -0.254101 7 1 0 -0.835322 -1.283706 -1.314262 8 1 0 -1.308603 -2.127344 0.208166 9 6 0 0.992716 1.210623 0.256272 10 6 0 1.409291 0.002191 -0.285481 11 1 0 1.322945 2.126737 -0.200266 12 1 0 0.844001 1.281562 1.318085 13 1 0 1.789092 0.003903 -1.292142 14 6 0 0.996507 -1.205557 0.254149 15 1 0 0.842121 -1.280084 1.314525 16 1 0 1.317417 -2.122005 -0.208442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758164 3.9763505 2.4488461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0670083269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619067933 A.U. after 11 cycles Convg = 0.5044D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002265336 -0.000973418 -0.000608697 2 6 0.001980001 0.000931784 -0.000427496 3 1 -0.001077043 0.000373872 -0.000371706 4 1 -0.000707280 -0.000010036 -0.000397051 5 1 0.000194033 -0.000027825 0.000022781 6 6 -0.002075416 -0.000274018 -0.000243509 7 1 0.000070636 0.000125541 -0.000155458 8 1 -0.000341392 -0.000178371 -0.000022709 9 6 0.002334280 -0.000848494 0.000592242 10 6 -0.002014559 0.000887480 0.000415615 11 1 0.001084343 0.000365232 0.000403515 12 1 0.000628010 -0.000069332 0.000386835 13 1 -0.000189282 -0.000042319 -0.000017030 14 6 0.002016734 -0.000150754 0.000253142 15 1 0.000022585 0.000070768 0.000170294 16 1 0.000339687 -0.000180110 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334280 RMS 0.000867529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624536 RMS 0.000162011 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02157 0.00651 0.01751 0.01855 0.02065 Eigenvalues --- 0.02411 0.03253 0.03692 0.03735 0.03967 Eigenvalues --- 0.04154 0.04180 0.04426 0.04895 0.04945 Eigenvalues --- 0.04970 0.05174 0.05731 0.05938 0.06102 Eigenvalues --- 0.06718 0.06764 0.06777 0.09567 0.10182 Eigenvalues --- 0.10276 0.10538 0.12677 0.24825 0.24931 Eigenvalues --- 0.25180 0.26317 0.26968 0.27732 0.28078 Eigenvalues --- 0.28370 0.31191 0.31989 0.33372 0.34236 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 0.31938 -0.30588 0.24785 0.24780 -0.22544 R14 R24 R21 R7 R15 1 -0.22475 0.17180 0.16937 -0.15114 -0.14784 RFO step: Lambda0=8.489274003D-07 Lambda=-4.19852711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00664377 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00003895 RMS(Int)= 0.00004277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62363 -0.00003 0.00000 0.00200 0.00199 2.62562 R2 2.03244 0.00033 0.00000 0.00062 0.00052 2.03295 R3 2.03055 0.00007 0.00000 -0.00021 -0.00028 2.03027 R4 3.88439 -0.00055 0.00000 -0.07001 -0.07003 3.81436 R5 5.08690 -0.00008 0.00000 -0.03874 -0.03873 5.04816 R6 4.71896 -0.00060 0.00000 -0.06265 -0.06262 4.65635 R7 4.58109 -0.00061 0.00000 -0.06046 -0.06044 4.52065 R8 2.03322 0.00004 0.00000 0.00009 0.00009 2.03331 R9 2.61855 0.00048 0.00000 0.00591 0.00588 2.62442 R10 5.08657 -0.00007 0.00000 -0.03855 -0.03855 5.04801 R11 5.27627 -0.00023 0.00000 -0.03592 -0.03589 5.24038 R12 5.08264 0.00022 0.00000 -0.03602 -0.03602 5.04662 R13 5.26342 0.00007 0.00000 -0.02030 -0.02025 5.24317 R14 4.71873 -0.00061 0.00000 -0.06275 -0.06272 4.65601 R15 4.58282 -0.00062 0.00000 -0.06080 -0.06078 4.52204 R16 5.27807 -0.00023 0.00000 -0.03611 -0.03607 5.24200 R17 2.02983 -0.00007 0.00000 0.00043 0.00042 2.03025 R18 2.03252 0.00018 0.00000 0.00049 0.00045 2.03297 R19 5.08191 0.00023 0.00000 -0.03557 -0.03558 5.04633 R20 3.87725 -0.00035 0.00000 -0.06683 -0.06688 3.81037 R21 4.56164 -0.00031 0.00000 -0.04346 -0.04346 4.51818 R22 4.69205 -0.00031 0.00000 -0.05225 -0.05225 4.63980 R23 5.26085 0.00007 0.00000 -0.01958 -0.01952 5.24132 R24 4.55954 -0.00030 0.00000 -0.04277 -0.04278 4.51676 R25 4.69221 -0.00029 0.00000 -0.05196 -0.05197 4.64024 R26 2.62348 0.00000 0.00000 0.00208 0.00207 2.62555 R27 2.03244 0.00033 0.00000 0.00059 0.00050 2.03293 R28 2.03055 0.00005 0.00000 -0.00021 -0.00027 2.03028 R29 2.03321 0.00005 0.00000 0.00010 0.00010 2.03330 R30 2.61865 0.00045 0.00000 0.00583 0.00581 2.62446 R31 2.02984 -0.00004 0.00000 0.00042 0.00040 2.03024 R32 2.03253 0.00019 0.00000 0.00051 0.00046 2.03299 A1 2.07551 -0.00010 0.00000 -0.00181 -0.00185 2.07366 A2 2.07614 0.00016 0.00000 -0.00210 -0.00213 2.07400 A3 1.44971 0.00030 0.00000 0.00737 0.00738 1.45709 A4 2.19924 0.00037 0.00000 0.01676 0.01686 2.21610 A5 1.98892 -0.00003 0.00000 -0.00293 -0.00296 1.98596 A6 2.29515 -0.00020 0.00000 0.00401 0.00401 2.29917 A7 1.53638 -0.00026 0.00000 -0.00459 -0.00463 1.53175 A8 1.50437 -0.00023 0.00000 -0.00283 -0.00288 1.50149 A9 1.44070 -0.00020 0.00000 -0.00181 -0.00187 1.43884 A10 2.13603 -0.00003 0.00000 0.00747 0.00753 2.14356 A11 0.84198 0.00009 0.00000 0.00893 0.00899 0.85097 A12 0.85188 0.00009 0.00000 0.00854 0.00860 0.86048 A13 0.74942 0.00018 0.00000 0.00983 0.00993 0.75935 A14 2.05984 0.00013 0.00000 0.00088 0.00086 2.06070 A15 2.11448 -0.00027 0.00000 -0.00689 -0.00704 2.10743 A16 1.69099 -0.00021 0.00000 -0.00668 -0.00669 1.68430 A17 1.87978 -0.00020 0.00000 -0.00803 -0.00807 1.87170 A18 2.06088 0.00006 0.00000 0.00006 0.00005 2.06093 A19 1.90203 0.00011 0.00000 0.00292 0.00292 1.90496 A20 1.50967 0.00008 0.00000 0.00018 0.00018 1.50985 A21 1.90350 0.00007 0.00000 0.00226 0.00227 1.90576 A22 1.51037 0.00009 0.00000 0.00037 0.00039 1.51076 A23 1.69017 -0.00020 0.00000 -0.00632 -0.00634 1.68384 A24 1.87660 -0.00015 0.00000 -0.00602 -0.00603 1.87057 A25 0.93128 0.00000 0.00000 0.00693 0.00693 0.93821 A26 1.03486 0.00000 0.00000 0.00607 0.00605 1.04091 A27 1.03337 0.00002 0.00000 0.00745 0.00746 1.04083 A28 0.95440 0.00002 0.00000 0.00514 0.00514 0.95954 A29 2.08086 -0.00005 0.00000 -0.00546 -0.00557 2.07529 A30 2.07865 -0.00005 0.00000 -0.00302 -0.00312 2.07553 A31 1.45229 0.00011 0.00000 0.00565 0.00566 1.45794 A32 2.20586 0.00018 0.00000 0.01402 0.01409 2.21995 A33 1.99113 0.00005 0.00000 -0.00440 -0.00452 1.98662 A34 2.12829 0.00006 0.00000 0.01413 0.01417 2.14246 A35 1.42805 0.00002 0.00000 0.00723 0.00721 1.43526 A36 2.28216 0.00001 0.00000 0.00934 0.00935 2.29151 A37 1.49053 -0.00003 0.00000 0.00277 0.00275 1.49328 A38 1.52356 -0.00010 0.00000 0.00088 0.00086 1.52442 A39 0.85365 0.00008 0.00000 0.00725 0.00727 0.86092 A40 0.84434 0.00011 0.00000 0.00825 0.00829 0.85262 A41 0.75404 0.00009 0.00000 0.00723 0.00727 0.76132 A42 0.84203 0.00008 0.00000 0.00890 0.00895 0.85098 A43 0.85167 0.00010 0.00000 0.00863 0.00869 0.86037 A44 1.44986 0.00029 0.00000 0.00729 0.00730 1.45716 A45 2.29540 -0.00020 0.00000 0.00404 0.00403 2.29943 A46 0.74940 0.00018 0.00000 0.00979 0.00989 0.75929 A47 2.19949 0.00036 0.00000 0.01666 0.01677 2.21625 A48 1.53649 -0.00026 0.00000 -0.00453 -0.00457 1.53192 A49 1.43952 -0.00017 0.00000 -0.00151 -0.00157 1.43795 A50 1.50486 -0.00024 0.00000 -0.00292 -0.00297 1.50189 A51 2.13478 0.00000 0.00000 0.00770 0.00776 2.14254 A52 2.07563 -0.00009 0.00000 -0.00177 -0.00181 2.07382 A53 2.07672 0.00011 0.00000 -0.00251 -0.00253 2.07418 A54 1.98856 0.00001 0.00000 -0.00263 -0.00267 1.98590 A55 0.93132 -0.00001 0.00000 0.00691 0.00690 0.93823 A56 1.03525 -0.00002 0.00000 0.00582 0.00581 1.04106 A57 1.90191 0.00011 0.00000 0.00294 0.00295 1.90486 A58 1.69047 -0.00021 0.00000 -0.00651 -0.00652 1.68396 A59 1.03314 0.00004 0.00000 0.00756 0.00756 1.04071 A60 0.95451 0.00002 0.00000 0.00503 0.00503 0.95954 A61 1.50967 0.00008 0.00000 0.00018 0.00019 1.50986 A62 1.87663 -0.00015 0.00000 -0.00608 -0.00609 1.87054 A63 1.69087 -0.00020 0.00000 -0.00661 -0.00662 1.68425 A64 1.90365 0.00006 0.00000 0.00215 0.00215 1.90580 A65 1.88004 -0.00021 0.00000 -0.00820 -0.00824 1.87180 A66 1.51036 0.00009 0.00000 0.00030 0.00032 1.51068 A67 2.05969 0.00013 0.00000 0.00094 0.00092 2.06061 A68 2.11449 -0.00027 0.00000 -0.00689 -0.00704 2.10745 A69 2.06109 0.00006 0.00000 -0.00005 -0.00007 2.06103 A70 0.85384 0.00007 0.00000 0.00714 0.00716 0.86101 A71 0.84424 0.00011 0.00000 0.00830 0.00834 0.85258 A72 1.45201 0.00012 0.00000 0.00582 0.00583 1.45783 A73 2.28190 0.00001 0.00000 0.00925 0.00926 2.29116 A74 0.75411 0.00009 0.00000 0.00723 0.00727 0.76138 A75 2.12979 0.00004 0.00000 0.01367 0.01371 2.14350 A76 1.49006 -0.00002 0.00000 0.00280 0.00278 1.49284 A77 2.20543 0.00020 0.00000 0.01422 0.01429 2.21972 A78 1.42942 0.00000 0.00000 0.00675 0.00673 1.43615 A79 1.52348 -0.00011 0.00000 0.00074 0.00072 1.52420 A80 2.08026 -0.00001 0.00000 -0.00496 -0.00508 2.07519 A81 2.07860 -0.00005 0.00000 -0.00309 -0.00319 2.07541 A82 1.99143 0.00002 0.00000 -0.00470 -0.00480 1.98663 D1 -0.31729 0.00006 0.00000 -0.01019 -0.01022 -0.32751 D2 -3.12478 0.00032 0.00000 0.00980 0.00973 -3.11506 D3 -2.34027 0.00007 0.00000 -0.00891 -0.00892 -2.34919 D4 -1.98631 0.00003 0.00000 -0.00641 -0.00642 -1.99273 D5 -2.87766 0.00001 0.00000 0.00340 0.00340 -2.87426 D6 0.59804 0.00027 0.00000 0.02340 0.02334 0.62138 D7 1.38255 0.00002 0.00000 0.00469 0.00470 1.38725 D8 1.73651 -0.00002 0.00000 0.00718 0.00719 1.74370 D9 2.02250 -0.00001 0.00000 -0.00124 -0.00125 2.02125 D10 -0.78499 0.00024 0.00000 0.01875 0.01869 -0.76630 D11 -0.00047 -0.00001 0.00000 0.00004 0.00005 -0.00043 D12 0.35349 -0.00005 0.00000 0.00254 0.00254 0.35603 D13 1.61415 -0.00011 0.00000 -0.00440 -0.00441 1.60974 D14 -1.19334 0.00015 0.00000 0.01559 0.01553 -1.17781 D15 -0.40882 -0.00010 0.00000 -0.00312 -0.00311 -0.41194 D16 -0.05486 -0.00014 0.00000 -0.00062 -0.00062 -0.05548 D17 0.39894 0.00003 0.00000 -0.00442 -0.00447 0.39447 D18 0.85675 0.00001 0.00000 -0.00361 -0.00366 0.85309 D19 2.14556 0.00003 0.00000 -0.00225 -0.00228 2.14328 D20 0.00092 0.00002 0.00000 -0.00009 -0.00010 0.00082 D21 2.54347 0.00009 0.00000 0.00194 0.00194 2.54540 D22 3.00128 0.00007 0.00000 0.00275 0.00275 3.00403 D23 -1.99310 0.00010 0.00000 0.00411 0.00413 -1.98897 D24 2.14545 0.00009 0.00000 0.00627 0.00631 2.15176 D25 3.09535 0.00009 0.00000 0.00171 0.00176 3.09710 D26 -2.73002 0.00007 0.00000 0.00252 0.00257 -2.72746 D27 -1.44122 0.00009 0.00000 0.00388 0.00395 -1.43727 D28 2.69733 0.00008 0.00000 0.00604 0.00613 2.70346 D29 2.07470 -0.00008 0.00000 -0.00365 -0.00367 2.07103 D30 2.53251 -0.00010 0.00000 -0.00284 -0.00286 2.52965 D31 -2.46186 -0.00007 0.00000 -0.00147 -0.00148 -2.46334 D32 1.67668 -0.00008 0.00000 0.00068 0.00070 1.67738 D33 -0.59035 -0.00028 0.00000 -0.03168 -0.03159 -0.62194 D34 3.11268 -0.00021 0.00000 -0.00537 -0.00531 3.10737 D35 0.78566 -0.00028 0.00000 -0.01917 -0.01911 0.76656 D36 1.19178 -0.00016 0.00000 -0.01579 -0.01573 1.17605 D37 2.88553 -0.00004 0.00000 -0.01182 -0.01179 2.87374 D38 0.30538 0.00004 0.00000 0.01449 0.01448 0.31987 D39 -2.02164 -0.00003 0.00000 0.00069 0.00069 -2.02095 D40 -1.61552 0.00008 0.00000 0.00407 0.00407 -1.61145 D41 -1.37656 -0.00001 0.00000 -0.01242 -0.01238 -1.38895 D42 2.32648 0.00006 0.00000 0.01390 0.01389 2.34037 D43 -0.00055 -0.00001 0.00000 0.00009 0.00010 -0.00045 D44 0.40557 0.00011 0.00000 0.00347 0.00348 0.40905 D45 -1.73089 -0.00001 0.00000 -0.01500 -0.01497 -1.74586 D46 1.97215 0.00007 0.00000 0.01131 0.01130 1.98345 D47 -0.35487 0.00000 0.00000 -0.00249 -0.00249 -0.35737 D48 0.05124 0.00012 0.00000 0.00089 0.00089 0.05213 D49 -1.44123 0.00010 0.00000 0.00401 0.00407 -1.43716 D50 -2.46193 -0.00006 0.00000 -0.00127 -0.00127 -2.46320 D51 2.14536 0.00003 0.00000 -0.00214 -0.00217 2.14319 D52 -1.99289 0.00010 0.00000 0.00422 0.00424 -1.98866 D53 2.69765 0.00008 0.00000 0.00595 0.00604 2.70369 D54 1.67696 -0.00008 0.00000 0.00068 0.00070 1.67765 D55 0.00106 0.00002 0.00000 -0.00019 -0.00020 0.00086 D56 2.14599 0.00008 0.00000 0.00617 0.00621 2.15220 D57 3.09562 0.00009 0.00000 0.00166 0.00170 3.09733 D58 2.07492 -0.00007 0.00000 -0.00361 -0.00364 2.07128 D59 0.39902 0.00002 0.00000 -0.00448 -0.00453 0.39449 D60 2.54396 0.00009 0.00000 0.00188 0.00187 2.54583 D61 -2.72977 0.00007 0.00000 0.00241 0.00246 -2.72731 D62 2.53272 -0.00009 0.00000 -0.00286 -0.00289 2.52983 D63 0.85682 0.00000 0.00000 -0.00373 -0.00378 0.85304 D64 3.00176 0.00007 0.00000 0.00263 0.00262 3.00438 D65 0.91135 -0.00013 0.00000 -0.00798 -0.00803 0.90332 D66 -1.67578 0.00008 0.00000 -0.00205 -0.00209 -1.67787 D67 -2.70101 0.00004 0.00000 -0.00469 -0.00477 -2.70578 D68 0.00092 0.00002 0.00000 -0.00009 -0.00010 0.00082 D69 -2.14453 -0.00002 0.00000 -0.00519 -0.00523 -2.14975 D70 2.46333 0.00001 0.00000 -0.00059 -0.00061 2.46273 D71 1.43810 -0.00002 0.00000 -0.00324 -0.00328 1.43482 D72 -2.14315 -0.00004 0.00000 0.00136 0.00139 -2.14177 D73 1.99458 -0.00009 0.00000 -0.00373 -0.00374 1.99084 D74 -2.07639 0.00010 0.00000 0.00306 0.00306 -2.07333 D75 -3.10162 0.00007 0.00000 0.00042 0.00039 -3.10124 D76 -0.39969 0.00004 0.00000 0.00502 0.00506 -0.39463 D77 -2.54514 0.00000 0.00000 -0.00008 -0.00007 -2.54521 D78 -2.53407 0.00008 0.00000 0.00199 0.00198 -2.53209 D79 2.72389 0.00005 0.00000 -0.00066 -0.00070 2.72319 D80 -0.85737 0.00002 0.00000 0.00394 0.00398 -0.85339 D81 -3.00282 -0.00002 0.00000 -0.00116 -0.00115 -3.00397 D82 2.02368 0.00011 0.00000 0.00366 0.00367 2.02735 D83 -0.39962 0.00005 0.00000 0.00497 0.00501 -0.39462 D84 -0.85728 0.00003 0.00000 0.00393 0.00396 -0.85331 D85 0.00106 0.00002 0.00000 -0.00019 -0.00020 0.00086 D86 -2.14284 -0.00005 0.00000 0.00120 0.00123 -2.14161 D87 -2.54553 0.00001 0.00000 -0.00011 -0.00009 -2.54562 D88 -3.00318 -0.00001 0.00000 -0.00115 -0.00114 -3.00432 D89 -2.14484 -0.00002 0.00000 -0.00527 -0.00530 -2.15014 D90 1.99445 -0.00009 0.00000 -0.00387 -0.00387 1.99057 D91 -2.07659 0.00010 0.00000 0.00298 0.00298 -2.07361 D92 -2.53424 0.00008 0.00000 0.00194 0.00193 -2.53231 D93 -1.67591 0.00007 0.00000 -0.00218 -0.00222 -1.67813 D94 2.46338 0.00001 0.00000 -0.00079 -0.00080 2.46258 D95 -3.10178 0.00007 0.00000 0.00036 0.00033 -3.10145 D96 2.72376 0.00005 0.00000 -0.00068 -0.00072 2.72304 D97 -2.70110 0.00004 0.00000 -0.00480 -0.00488 -2.70597 D98 1.43820 -0.00003 0.00000 -0.00341 -0.00345 1.43474 D99 2.02152 0.00013 0.00000 0.00373 0.00374 2.02526 D100 0.91588 -0.00018 0.00000 -0.01096 -0.01101 0.90487 D101 -0.00054 -0.00001 0.00000 0.00009 0.00010 -0.00045 D102 0.35339 -0.00005 0.00000 0.00267 0.00267 0.35606 D103 2.02248 -0.00001 0.00000 -0.00126 -0.00127 2.02121 D104 -0.78528 0.00024 0.00000 0.01895 0.01888 -0.76640 D105 -0.40882 -0.00010 0.00000 -0.00301 -0.00301 -0.41183 D106 -0.05489 -0.00013 0.00000 -0.00044 -0.00043 -0.05532 D107 1.61420 -0.00010 0.00000 -0.00437 -0.00437 1.60983 D108 -1.19356 0.00016 0.00000 0.01584 0.01578 -1.17778 D109 -2.34077 0.00007 0.00000 -0.00885 -0.00886 -2.34963 D110 -1.98683 0.00004 0.00000 -0.00628 -0.00629 -1.99312 D111 -0.31774 0.00007 0.00000 -0.01021 -0.01023 -0.32797 D112 -3.12550 0.00033 0.00000 0.01000 0.00992 -3.11558 D113 1.38154 0.00002 0.00000 0.00480 0.00480 1.38634 D114 1.73547 -0.00001 0.00000 0.00737 0.00738 1.74285 D115 -2.87863 0.00002 0.00000 0.00345 0.00344 -2.87519 D116 0.59680 0.00028 0.00000 0.02366 0.02359 0.62039 D117 -0.00048 -0.00001 0.00000 0.00004 0.00005 -0.00043 D118 0.40567 0.00012 0.00000 0.00351 0.00352 0.40919 D119 -1.37760 -0.00001 0.00000 -0.01226 -0.01223 -1.38983 D120 2.32603 0.00006 0.00000 0.01382 0.01382 2.33985 D121 -0.35484 0.00000 0.00000 -0.00247 -0.00248 -0.35732 D122 0.05131 0.00013 0.00000 0.00100 0.00099 0.05230 D123 -1.73196 0.00000 0.00000 -0.01478 -0.01476 -1.74672 D124 1.97167 0.00008 0.00000 0.01131 0.01129 1.98296 D125 0.78579 -0.00028 0.00000 -0.01927 -0.01920 0.76659 D126 1.19194 -0.00015 0.00000 -0.01580 -0.01573 1.17621 D127 -0.59133 -0.00028 0.00000 -0.03158 -0.03149 -0.62282 D128 3.11230 -0.00021 0.00000 -0.00549 -0.00543 3.10687 D129 -2.02170 -0.00003 0.00000 0.00077 0.00077 -2.02093 D130 -1.61556 0.00009 0.00000 0.00424 0.00424 -1.61132 D131 2.88436 -0.00003 0.00000 -0.01153 -0.01151 2.87285 D132 0.30480 0.00004 0.00000 0.01455 0.01454 0.31935 Item Value Threshold Converged? Maximum Force 0.000625 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.034587 0.001800 NO RMS Displacement 0.006646 0.001200 NO Predicted change in Energy=-2.208527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982510 1.207963 0.231394 2 6 0 1.398895 0.000198 -0.314870 3 1 0 1.304914 2.124483 -0.230534 4 1 0 0.858420 1.279620 1.296169 5 1 0 1.759421 0.000576 -1.328652 6 6 0 0.981317 -1.207033 0.230053 7 1 0 0.857266 -1.280983 1.294665 8 1 0 1.295788 -2.124449 -0.235570 9 6 0 -0.982208 1.208163 -0.231330 10 6 0 -1.398950 0.000522 0.314853 11 1 0 -1.304583 2.124838 0.230283 12 1 0 -0.857225 1.279780 -1.296006 13 1 0 -1.759440 0.001049 1.328646 14 6 0 -0.981814 -1.206831 -0.230187 15 1 0 -0.858673 -1.280881 -1.294893 16 1 0 -1.296252 -2.124106 0.235763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389416 0.000000 3 H 1.075792 2.128034 0.000000 4 H 1.074373 2.127082 1.801102 0.000000 5 H 2.120169 1.075980 2.433808 3.055722 0.000000 6 C 2.414998 1.388784 3.378736 2.708349 2.119747 7 H 2.709444 2.127297 3.758167 2.560604 3.055826 8 H 3.379522 2.128625 4.248944 3.758351 2.434238 9 C 2.018473 2.671294 2.463853 2.392962 3.190440 10 C 2.671373 2.867837 3.481313 2.773949 3.560396 11 H 2.464033 3.481390 2.649873 2.555208 4.041149 12 H 2.392224 2.773091 2.554134 3.108505 2.912776 13 H 3.190438 3.560369 4.041074 2.913587 4.409491 14 C 3.146881 2.670555 4.040641 3.449444 3.190427 15 H 3.451645 2.774567 4.172586 4.027179 2.915080 16 H 4.036764 3.475584 5.003399 4.165624 4.037178 6 7 8 9 10 6 C 0.000000 7 H 1.074363 0.000000 8 H 1.075801 1.801488 0.000000 9 C 3.146661 3.450822 4.036779 0.000000 10 C 2.670403 2.773589 3.475641 1.389384 0.000000 11 H 4.040632 4.172064 5.003537 1.075781 2.128092 12 H 3.448671 4.025986 4.165184 1.074376 2.127166 13 H 3.190316 2.914088 4.037193 2.120080 1.075978 14 C 2.016359 2.390165 2.455508 2.414994 1.388803 15 H 2.390915 3.106487 2.544695 2.709569 2.127245 16 H 2.455274 2.543574 2.634544 3.379470 2.128579 11 12 13 14 15 11 H 0.000000 12 H 1.801058 0.000000 13 H 2.433880 3.055805 0.000000 14 C 3.378791 2.708270 2.119820 0.000000 15 H 3.758180 2.560661 3.055762 1.074358 0.000000 16 H 4.248956 3.758391 2.434178 1.075813 1.801502 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977730 1.206352 -0.256814 2 6 0 -1.406642 -0.001973 0.278408 3 1 0 -1.313181 2.122434 0.196614 4 1 0 -0.826111 1.278237 -1.318003 5 1 0 -1.793382 -0.002117 1.282482 6 6 0 -0.973525 -1.208641 -0.255525 7 1 0 -0.821767 -1.282363 -1.316558 8 1 0 -1.298829 -2.126483 0.201740 9 6 0 0.974302 1.208997 0.256794 10 6 0 1.406616 0.001918 -0.278420 11 1 0 1.307404 2.126108 -0.196257 12 1 0 0.821613 1.280385 1.317866 13 1 0 1.793319 0.002968 -1.282506 14 6 0 0.976985 -1.205996 0.255559 15 1 0 0.826320 -1.280272 1.316703 16 1 0 1.304577 -2.122843 -0.202097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5838332 4.0510535 2.4763934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8846383497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619282697 A.U. after 11 cycles Convg = 0.4297D-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 0.000364149 -0.000718588 0.000320660 2 6 0.001423197 0.000257770 -0.000467872 3 1 -0.000701715 0.000325902 -0.000257148 4 1 -0.000049025 0.000038380 -0.000052977 5 1 0.000258830 0.000002517 0.000108642 6 6 0.000048940 0.000266133 0.000225180 7 1 0.000075067 0.000008363 -0.000063899 8 1 -0.000157127 -0.000186694 -0.000080287 9 6 -0.000307638 -0.000692408 -0.000345372 10 6 -0.001434140 0.000257961 0.000464079 11 1 0.000709163 0.000324979 0.000276743 12 1 -0.000016267 0.000024802 0.000048407 13 1 -0.000259208 -0.000005255 -0.000107628 14 6 -0.000088711 0.000276152 -0.000198837 15 1 -0.000011209 0.000003589 0.000065952 16 1 0.000145695 -0.000183603 0.000064359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434140 RMS 0.000408222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000288825 RMS 0.000090220 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02143 0.00738 0.01741 0.01860 0.02062 Eigenvalues --- 0.02386 0.03229 0.03671 0.03706 0.03978 Eigenvalues --- 0.04141 0.04185 0.04417 0.04873 0.04951 Eigenvalues --- 0.04972 0.05180 0.05769 0.05962 0.06078 Eigenvalues --- 0.06773 0.06795 0.06838 0.09608 0.10199 Eigenvalues --- 0.10348 0.10571 0.12792 0.24729 0.24831 Eigenvalues --- 0.25053 0.26218 0.26832 0.27599 0.27943 Eigenvalues --- 0.28242 0.31092 0.31867 0.33285 0.34120 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 -0.32090 0.30532 -0.24854 -0.24849 0.22348 R14 R24 R21 R7 R15 1 0.22279 -0.17262 -0.17022 0.14991 0.14657 RFO step: Lambda0=2.128003802D-08 Lambda=-2.07310341D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066550 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62562 -0.00008 0.00000 0.00022 0.00022 2.62584 R2 2.03295 0.00017 0.00000 0.00017 0.00017 2.03312 R3 2.03027 -0.00001 0.00000 -0.00012 -0.00012 2.03015 R4 3.81436 0.00007 0.00000 0.00084 0.00084 3.81520 R5 5.04816 0.00021 0.00000 0.00304 0.00304 5.05120 R6 4.65635 -0.00012 0.00000 -0.00294 -0.00294 4.65340 R7 4.52065 -0.00005 0.00000 -0.00049 -0.00049 4.52016 R8 2.03331 -0.00002 0.00000 -0.00004 -0.00004 2.03326 R9 2.62442 0.00009 0.00000 0.00048 0.00048 2.62490 R10 5.04801 0.00021 0.00000 0.00309 0.00309 5.05111 R11 5.24038 0.00007 0.00000 0.00165 0.00165 5.24203 R12 5.04662 0.00028 0.00000 0.00358 0.00358 5.05020 R13 5.24317 0.00011 0.00000 0.00168 0.00168 5.24485 R14 4.65601 -0.00012 0.00000 -0.00294 -0.00294 4.65307 R15 4.52204 -0.00006 0.00000 -0.00084 -0.00084 4.52120 R16 5.24200 0.00006 0.00000 0.00127 0.00127 5.24327 R17 2.03025 -0.00007 0.00000 -0.00010 -0.00010 2.03015 R18 2.03297 0.00010 0.00000 0.00015 0.00015 2.03312 R19 5.04633 0.00029 0.00000 0.00368 0.00368 5.05001 R20 3.81037 0.00009 0.00000 0.00164 0.00164 3.81200 R21 4.51818 -0.00005 0.00000 -0.00031 -0.00031 4.51787 R22 4.63980 0.00004 0.00000 0.00061 0.00061 4.64041 R23 5.24132 0.00012 0.00000 0.00212 0.00212 5.24345 R24 4.51676 -0.00004 0.00000 0.00004 0.00004 4.51680 R25 4.64024 0.00004 0.00000 0.00058 0.00058 4.64082 R26 2.62555 -0.00006 0.00000 0.00025 0.00025 2.62580 R27 2.03293 0.00017 0.00000 0.00017 0.00018 2.03311 R28 2.03028 -0.00003 0.00000 -0.00012 -0.00012 2.03016 R29 2.03330 -0.00001 0.00000 -0.00004 -0.00004 2.03326 R30 2.62446 0.00008 0.00000 0.00046 0.00046 2.62492 R31 2.03024 -0.00005 0.00000 -0.00010 -0.00010 2.03014 R32 2.03299 0.00010 0.00000 0.00014 0.00014 2.03314 A1 2.07366 -0.00003 0.00000 0.00072 0.00072 2.07438 A2 2.07400 0.00011 0.00000 0.00018 0.00018 2.07418 A3 1.45709 0.00019 0.00000 0.00151 0.00151 1.45861 A4 2.21610 0.00018 0.00000 0.00172 0.00172 2.21782 A5 1.98596 0.00000 0.00000 0.00021 0.00021 1.98617 A6 2.29917 -0.00023 0.00000 -0.00273 -0.00274 2.29643 A7 1.53175 -0.00022 0.00000 -0.00288 -0.00288 1.52887 A8 1.50149 -0.00017 0.00000 -0.00193 -0.00193 1.49955 A9 1.43884 -0.00011 0.00000 -0.00092 -0.00092 1.43791 A10 2.14356 -0.00007 0.00000 -0.00082 -0.00082 2.14274 A11 0.85097 0.00000 0.00000 0.00015 0.00015 0.85111 A12 0.86048 -0.00002 0.00000 -0.00028 -0.00028 0.86020 A13 0.75935 0.00005 0.00000 0.00039 0.00039 0.75975 A14 2.06070 0.00010 0.00000 0.00038 0.00038 2.06109 A15 2.10743 -0.00020 0.00000 -0.00113 -0.00113 2.10630 A16 1.68430 -0.00016 0.00000 -0.00148 -0.00148 1.68282 A17 1.87170 -0.00014 0.00000 -0.00145 -0.00145 1.87025 A18 2.06093 0.00007 0.00000 0.00036 0.00036 2.06129 A19 1.90496 0.00007 0.00000 0.00070 0.00070 1.90565 A20 1.50985 0.00009 0.00000 0.00088 0.00088 1.51073 A21 1.90576 0.00006 0.00000 0.00075 0.00075 1.90651 A22 1.51076 0.00008 0.00000 0.00093 0.00093 1.51169 A23 1.68384 -0.00017 0.00000 -0.00128 -0.00128 1.68256 A24 1.87057 -0.00014 0.00000 -0.00131 -0.00131 1.86926 A25 0.93821 -0.00011 0.00000 -0.00086 -0.00086 0.93735 A26 1.04091 -0.00008 0.00000 -0.00075 -0.00075 1.04016 A27 1.04083 -0.00009 0.00000 -0.00079 -0.00079 1.04005 A28 0.95954 -0.00006 0.00000 -0.00059 -0.00059 0.95895 A29 2.07529 0.00005 0.00000 0.00004 0.00004 2.07533 A30 2.07553 -0.00006 0.00000 0.00034 0.00034 2.07587 A31 1.45794 0.00014 0.00000 0.00124 0.00125 1.45919 A32 2.21995 0.00010 0.00000 0.00099 0.00100 2.22095 A33 1.98662 0.00002 0.00000 -0.00018 -0.00018 1.98644 A34 2.14246 -0.00005 0.00000 -0.00072 -0.00072 2.14174 A35 1.43526 -0.00005 0.00000 -0.00049 -0.00049 1.43477 A36 2.29151 -0.00009 0.00000 -0.00103 -0.00103 2.29048 A37 1.49328 -0.00006 0.00000 -0.00034 -0.00033 1.49295 A38 1.52442 -0.00008 0.00000 -0.00104 -0.00104 1.52338 A39 0.86092 -0.00001 0.00000 -0.00032 -0.00032 0.86060 A40 0.85262 -0.00002 0.00000 -0.00025 -0.00025 0.85238 A41 0.76132 0.00001 0.00000 -0.00007 -0.00007 0.76125 A42 0.85098 -0.00001 0.00000 0.00014 0.00014 0.85113 A43 0.86037 -0.00001 0.00000 -0.00024 -0.00024 0.86012 A44 1.45716 0.00019 0.00000 0.00149 0.00149 1.45865 A45 2.29943 -0.00023 0.00000 -0.00276 -0.00276 2.29668 A46 0.75929 0.00005 0.00000 0.00041 0.00041 0.75970 A47 2.21625 0.00017 0.00000 0.00168 0.00168 2.21793 A48 1.53192 -0.00022 0.00000 -0.00288 -0.00288 1.52904 A49 1.43795 -0.00009 0.00000 -0.00070 -0.00069 1.43725 A50 1.50189 -0.00018 0.00000 -0.00200 -0.00200 1.49989 A51 2.14254 -0.00005 0.00000 -0.00056 -0.00056 2.14197 A52 2.07382 -0.00003 0.00000 0.00069 0.00069 2.07451 A53 2.07418 0.00008 0.00000 0.00009 0.00008 2.07427 A54 1.98590 0.00002 0.00000 0.00025 0.00025 1.98614 A55 0.93823 -0.00011 0.00000 -0.00087 -0.00087 0.93736 A56 1.04106 -0.00009 0.00000 -0.00080 -0.00080 1.04026 A57 1.90486 0.00008 0.00000 0.00073 0.00073 1.90559 A58 1.68396 -0.00017 0.00000 -0.00132 -0.00132 1.68264 A59 1.04071 -0.00008 0.00000 -0.00074 -0.00075 1.03996 A60 0.95954 -0.00006 0.00000 -0.00059 -0.00059 0.95895 A61 1.50986 0.00009 0.00000 0.00089 0.00089 1.51074 A62 1.87054 -0.00014 0.00000 -0.00130 -0.00130 1.86924 A63 1.68425 -0.00016 0.00000 -0.00146 -0.00146 1.68279 A64 1.90580 0.00006 0.00000 0.00072 0.00072 1.90652 A65 1.87180 -0.00014 0.00000 -0.00148 -0.00148 1.87032 A66 1.51068 0.00009 0.00000 0.00094 0.00094 1.51161 A67 2.06061 0.00010 0.00000 0.00043 0.00043 2.06103 A68 2.10745 -0.00020 0.00000 -0.00113 -0.00113 2.10631 A69 2.06103 0.00007 0.00000 0.00031 0.00031 2.06134 A70 0.86101 -0.00001 0.00000 -0.00035 -0.00035 0.86066 A71 0.85258 -0.00001 0.00000 -0.00023 -0.00023 0.85235 A72 1.45783 0.00014 0.00000 0.00128 0.00128 1.45912 A73 2.29116 -0.00008 0.00000 -0.00099 -0.00099 2.29018 A74 0.76138 0.00001 0.00000 -0.00010 -0.00010 0.76129 A75 2.14350 -0.00007 0.00000 -0.00098 -0.00098 2.14252 A76 1.49284 -0.00005 0.00000 -0.00027 -0.00027 1.49257 A77 2.21972 0.00011 0.00000 0.00106 0.00106 2.22078 A78 1.43615 -0.00007 0.00000 -0.00070 -0.00070 1.43544 A79 1.52420 -0.00008 0.00000 -0.00102 -0.00102 1.52318 A80 2.07519 0.00007 0.00000 0.00010 0.00010 2.07528 A81 2.07541 -0.00006 0.00000 0.00035 0.00035 2.07576 A82 1.98663 0.00001 0.00000 -0.00017 -0.00017 1.98646 D1 -0.32751 0.00016 0.00000 0.00208 0.00208 -0.32543 D2 -3.11506 0.00025 0.00000 0.00323 0.00323 -3.11183 D3 -2.34919 0.00015 0.00000 0.00199 0.00199 -2.34719 D4 -1.99273 0.00010 0.00000 0.00164 0.00164 -1.99109 D5 -2.87426 0.00001 0.00000 0.00000 0.00000 -2.87425 D6 0.62138 0.00010 0.00000 0.00116 0.00116 0.62253 D7 1.38725 0.00001 0.00000 -0.00008 -0.00008 1.38717 D8 1.74370 -0.00004 0.00000 -0.00043 -0.00043 1.74328 D9 2.02125 0.00000 0.00000 0.00006 0.00006 2.02131 D10 -0.76630 0.00009 0.00000 0.00121 0.00121 -0.76509 D11 -0.00043 -0.00001 0.00000 -0.00002 -0.00002 -0.00045 D12 0.35603 -0.00006 0.00000 -0.00037 -0.00037 0.35566 D13 1.60974 -0.00006 0.00000 -0.00008 -0.00008 1.60966 D14 -1.17781 0.00003 0.00000 0.00107 0.00107 -1.17674 D15 -0.41194 -0.00006 0.00000 -0.00016 -0.00017 -0.41210 D16 -0.05548 -0.00011 0.00000 -0.00051 -0.00051 -0.05600 D17 0.39447 0.00003 0.00000 -0.00021 -0.00021 0.39426 D18 0.85309 0.00003 0.00000 -0.00025 -0.00025 0.85285 D19 2.14328 0.00003 0.00000 0.00001 0.00001 2.14329 D20 0.00082 0.00001 0.00000 0.00004 0.00004 0.00086 D21 2.54540 0.00008 0.00000 0.00109 0.00109 2.54649 D22 3.00403 0.00007 0.00000 0.00105 0.00105 3.00508 D23 -1.98897 0.00008 0.00000 0.00131 0.00130 -1.98766 D24 2.15176 0.00005 0.00000 0.00134 0.00134 2.15310 D25 3.09710 0.00004 0.00000 0.00031 0.00031 3.09741 D26 -2.72746 0.00003 0.00000 0.00027 0.00027 -2.72719 D27 -1.43727 0.00004 0.00000 0.00052 0.00052 -1.43675 D28 2.70346 0.00001 0.00000 0.00056 0.00056 2.70401 D29 2.07103 -0.00004 0.00000 -0.00032 -0.00032 2.07071 D30 2.52965 -0.00005 0.00000 -0.00036 -0.00036 2.52929 D31 -2.46334 -0.00004 0.00000 -0.00011 -0.00011 -2.46345 D32 1.67738 -0.00007 0.00000 -0.00007 -0.00007 1.67731 D33 -0.62194 -0.00009 0.00000 -0.00128 -0.00128 -0.62322 D34 3.10737 -0.00013 0.00000 -0.00159 -0.00159 3.10578 D35 0.76656 -0.00010 0.00000 -0.00131 -0.00130 0.76525 D36 1.17605 -0.00005 0.00000 -0.00122 -0.00122 1.17483 D37 2.87374 -0.00001 0.00000 -0.00013 -0.00013 2.87361 D38 0.31987 -0.00005 0.00000 -0.00044 -0.00044 0.31942 D39 -2.02095 -0.00001 0.00000 -0.00016 -0.00016 -2.02111 D40 -1.61145 0.00004 0.00000 -0.00007 -0.00007 -1.61153 D41 -1.38895 0.00000 0.00000 0.00001 0.00001 -1.38893 D42 2.34037 -0.00004 0.00000 -0.00030 -0.00030 2.34007 D43 -0.00045 -0.00001 0.00000 -0.00001 -0.00001 -0.00046 D44 0.40905 0.00005 0.00000 0.00007 0.00007 0.40912 D45 -1.74586 0.00004 0.00000 0.00031 0.00030 -1.74556 D46 1.98345 0.00000 0.00000 -0.00001 -0.00001 1.98344 D47 -0.35737 0.00003 0.00000 0.00028 0.00028 -0.35709 D48 0.05213 0.00009 0.00000 0.00036 0.00036 0.05249 D49 -1.43716 0.00004 0.00000 0.00053 0.00053 -1.43663 D50 -2.46320 -0.00004 0.00000 -0.00010 -0.00010 -2.46330 D51 2.14319 0.00004 0.00000 0.00005 0.00005 2.14324 D52 -1.98866 0.00008 0.00000 0.00127 0.00127 -1.98739 D53 2.70369 0.00001 0.00000 0.00051 0.00051 2.70420 D54 1.67765 -0.00006 0.00000 -0.00013 -0.00013 1.67752 D55 0.00086 0.00001 0.00000 0.00003 0.00002 0.00088 D56 2.15220 0.00005 0.00000 0.00124 0.00124 2.15344 D57 3.09733 0.00003 0.00000 0.00026 0.00026 3.09759 D58 2.07128 -0.00004 0.00000 -0.00037 -0.00037 2.07091 D59 0.39449 0.00003 0.00000 -0.00022 -0.00022 0.39427 D60 2.54583 0.00007 0.00000 0.00100 0.00100 2.54683 D61 -2.72731 0.00003 0.00000 0.00024 0.00024 -2.72707 D62 2.52983 -0.00005 0.00000 -0.00040 -0.00040 2.52943 D63 0.85304 0.00003 0.00000 -0.00024 -0.00024 0.85280 D64 3.00438 0.00007 0.00000 0.00097 0.00097 3.00535 D65 0.90332 -0.00005 0.00000 -0.00028 -0.00028 0.90304 D66 -1.67787 0.00007 0.00000 0.00000 0.00000 -1.67787 D67 -2.70578 0.00004 0.00000 -0.00015 -0.00015 -2.70593 D68 0.00082 0.00001 0.00000 0.00004 0.00004 0.00086 D69 -2.14975 -0.00001 0.00000 -0.00126 -0.00126 -2.15102 D70 2.46273 0.00002 0.00000 0.00002 0.00002 2.46275 D71 1.43482 -0.00001 0.00000 -0.00013 -0.00013 1.43469 D72 -2.14177 -0.00004 0.00000 0.00007 0.00007 -2.14170 D73 1.99084 -0.00006 0.00000 -0.00124 -0.00124 1.98960 D74 -2.07333 0.00004 0.00000 0.00020 0.00020 -2.07313 D75 -3.10124 0.00001 0.00000 0.00005 0.00005 -3.10119 D76 -0.39463 -0.00001 0.00000 0.00024 0.00024 -0.39439 D77 -2.54521 -0.00003 0.00000 -0.00106 -0.00106 -2.54627 D78 -2.53209 0.00004 0.00000 0.00020 0.00020 -2.53189 D79 2.72319 0.00001 0.00000 0.00005 0.00005 2.72324 D80 -0.85339 -0.00002 0.00000 0.00024 0.00024 -0.85315 D81 -3.00397 -0.00004 0.00000 -0.00107 -0.00107 -3.00503 D82 2.02735 0.00008 0.00000 0.00075 0.00075 2.02810 D83 -0.39462 -0.00001 0.00000 0.00023 0.00023 -0.39438 D84 -0.85331 -0.00002 0.00000 0.00022 0.00022 -0.85309 D85 0.00086 0.00001 0.00000 0.00002 0.00002 0.00088 D86 -2.14161 -0.00004 0.00000 0.00000 0.00000 -2.14161 D87 -2.54562 -0.00003 0.00000 -0.00100 -0.00100 -2.54662 D88 -3.00432 -0.00004 0.00000 -0.00101 -0.00101 -3.00533 D89 -2.15014 -0.00001 0.00000 -0.00121 -0.00121 -2.15136 D90 1.99057 -0.00006 0.00000 -0.00124 -0.00124 1.98934 D91 -2.07361 0.00004 0.00000 0.00025 0.00025 -2.07336 D92 -2.53231 0.00004 0.00000 0.00024 0.00024 -2.53206 D93 -1.67813 0.00007 0.00000 0.00004 0.00004 -1.67809 D94 2.46258 0.00001 0.00000 0.00002 0.00002 2.46261 D95 -3.10145 0.00002 0.00000 0.00007 0.00007 -3.10138 D96 2.72304 0.00001 0.00000 0.00006 0.00006 2.72310 D97 -2.70597 0.00004 0.00000 -0.00014 -0.00014 -2.70611 D98 1.43474 -0.00002 0.00000 -0.00016 -0.00016 1.43459 D99 2.02526 0.00008 0.00000 0.00059 0.00059 2.02585 D100 0.90487 -0.00005 0.00000 -0.00006 -0.00006 0.90481 D101 -0.00045 -0.00001 0.00000 -0.00001 -0.00001 -0.00046 D102 0.35606 -0.00006 0.00000 -0.00037 -0.00037 0.35569 D103 2.02121 0.00000 0.00000 0.00006 0.00007 2.02127 D104 -0.76640 0.00009 0.00000 0.00125 0.00125 -0.76515 D105 -0.41183 -0.00006 0.00000 -0.00017 -0.00017 -0.41200 D106 -0.05532 -0.00011 0.00000 -0.00053 -0.00053 -0.05585 D107 1.60983 -0.00005 0.00000 -0.00010 -0.00010 1.60973 D108 -1.17778 0.00004 0.00000 0.00109 0.00109 -1.17669 D109 -2.34963 0.00016 0.00000 0.00206 0.00206 -2.34757 D110 -1.99312 0.00011 0.00000 0.00170 0.00170 -1.99142 D111 -0.32797 0.00016 0.00000 0.00214 0.00214 -0.32584 D112 -3.11558 0.00025 0.00000 0.00332 0.00332 -3.11226 D113 1.38634 0.00001 0.00000 0.00014 0.00014 1.38648 D114 1.74285 -0.00004 0.00000 -0.00022 -0.00022 1.74263 D115 -2.87519 0.00002 0.00000 0.00021 0.00021 -2.87498 D116 0.62039 0.00011 0.00000 0.00140 0.00140 0.62179 D117 -0.00043 -0.00001 0.00000 -0.00002 -0.00002 -0.00045 D118 0.40919 0.00005 0.00000 0.00006 0.00006 0.40924 D119 -1.38983 0.00001 0.00000 0.00021 0.00021 -1.38962 D120 2.33985 -0.00004 0.00000 -0.00023 -0.00023 2.33962 D121 -0.35732 0.00004 0.00000 0.00027 0.00027 -0.35704 D122 0.05230 0.00009 0.00000 0.00035 0.00035 0.05265 D123 -1.74672 0.00005 0.00000 0.00050 0.00050 -1.74622 D124 1.98296 0.00001 0.00000 0.00006 0.00006 1.98303 D125 0.76659 -0.00010 0.00000 -0.00132 -0.00132 0.76527 D126 1.17621 -0.00004 0.00000 -0.00124 -0.00124 1.17496 D127 -0.62282 -0.00009 0.00000 -0.00109 -0.00109 -0.62390 D128 3.10687 -0.00013 0.00000 -0.00153 -0.00153 3.10534 D129 -2.02093 -0.00001 0.00000 -0.00016 -0.00016 -2.02109 D130 -1.61132 0.00004 0.00000 -0.00008 -0.00008 -1.61140 D131 2.87285 0.00000 0.00000 0.00007 0.00007 2.87292 D132 0.31935 -0.00004 0.00000 -0.00037 -0.00037 0.31898 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.004381 0.001800 NO RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-1.035116D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982810 1.207641 0.231100 2 6 0 1.400567 0.000218 -0.315173 3 1 0 1.302645 2.124967 -0.231223 4 1 0 0.858135 1.279232 1.295746 5 1 0 1.761609 0.000641 -1.328748 6 6 0 0.981834 -1.206898 0.229760 7 1 0 0.857361 -1.280745 1.294276 8 1 0 1.295382 -2.124820 -0.235669 9 6 0 -0.982499 1.207892 -0.231053 10 6 0 -1.400631 0.000589 0.315148 11 1 0 -1.302265 2.125361 0.231014 12 1 0 -0.857146 1.279400 -1.295629 13 1 0 -1.761641 0.001125 1.328733 14 6 0 -0.982328 -1.206648 -0.229877 15 1 0 -0.858550 -1.280615 -1.294459 16 1 0 -1.295897 -2.124429 0.235839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389535 0.000000 3 H 1.075883 2.128661 0.000000 4 H 1.074309 2.127245 1.801248 0.000000 5 H 2.120496 1.075957 2.434742 3.055982 0.000000 6 C 2.414540 1.389036 3.378869 2.707854 2.120177 7 H 2.708901 2.127502 3.758231 2.559978 3.056120 8 H 3.379478 2.129125 4.249796 3.758190 2.435113 9 C 2.018917 2.672931 2.462297 2.392516 3.192572 10 C 2.672982 2.871240 3.481265 2.774621 3.564008 11 H 2.462474 3.481358 2.645604 2.552824 4.041610 12 H 2.391964 2.773963 2.551988 3.107638 2.914481 13 H 3.192568 3.563985 4.041537 2.915110 4.413105 14 C 3.146913 2.672450 4.039897 3.448830 3.192844 15 H 3.450994 2.775454 4.171238 4.026039 2.916852 16 H 4.036734 3.476875 5.002793 4.165113 4.038836 6 7 8 9 10 6 C 0.000000 7 H 1.074309 0.000000 8 H 1.075880 1.801404 0.000000 9 C 3.146771 3.450366 4.036797 0.000000 10 C 2.672350 2.774714 3.476960 1.389515 0.000000 11 H 4.039933 4.170859 5.002959 1.075874 2.128710 12 H 3.448237 4.025107 4.164806 1.074313 2.127283 13 H 3.192760 2.916085 4.038860 2.120444 1.075957 14 C 2.017225 2.390185 2.455816 2.414541 1.389047 15 H 2.390751 3.105785 2.544236 2.709034 2.127480 16 H 2.455597 2.543346 2.633827 3.379434 2.129076 11 12 13 14 15 11 H 0.000000 12 H 1.801227 0.000000 13 H 2.434828 3.056039 0.000000 14 C 3.378915 2.707754 2.120215 0.000000 15 H 3.758274 2.560016 3.056071 1.074303 0.000000 16 H 4.249798 3.758184 2.435019 1.075889 1.801418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977307 1.206545 -0.256985 2 6 0 -1.408449 -0.001218 0.278021 3 1 0 -1.309943 2.123608 0.196747 4 1 0 -0.824583 1.278280 -1.317960 5 1 0 -1.796160 -0.001114 1.281696 6 6 0 -0.974546 -1.207993 -0.255686 7 1 0 -0.821919 -1.281696 -1.316540 8 1 0 -1.299597 -2.126173 0.201267 9 6 0 0.975097 1.208254 0.256963 10 6 0 1.408433 0.001291 -0.278026 11 1 0 1.306275 2.125984 -0.196464 12 1 0 0.821591 1.279616 1.317855 13 1 0 1.796112 0.002147 -1.281713 14 6 0 0.976777 -1.206287 0.255717 15 1 0 0.824954 -1.280397 1.316653 16 1 0 1.303240 -2.123809 -0.201571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850118 4.0462939 2.4748127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8405079793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619300466 A.U. after 10 cycles Convg = 0.3955D-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 0.000315135 -0.000628878 0.000195840 2 6 0.000865290 0.000207048 -0.000295868 3 1 -0.000550422 0.000223617 -0.000177142 4 1 -0.000009246 0.000031823 -0.000016200 5 1 0.000231418 -0.000000011 0.000100769 6 6 0.000064936 0.000253184 0.000158619 7 1 0.000091012 0.000031458 -0.000024827 8 1 -0.000123813 -0.000118750 -0.000060111 9 6 -0.000277000 -0.000621126 -0.000217897 10 6 -0.000871798 0.000208952 0.000295067 11 1 0.000558993 0.000223693 0.000192258 12 1 -0.000039091 0.000026182 0.000014141 13 1 -0.000231779 -0.000003082 -0.000100624 14 6 -0.000092397 0.000253619 -0.000135225 15 1 -0.000043554 0.000029492 0.000025825 16 1 0.000112316 -0.000117221 0.000045373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871798 RMS 0.000288228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184682 RMS 0.000066149 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02125 0.00759 0.01741 0.01785 0.01949 Eigenvalues --- 0.02240 0.02406 0.03230 0.03675 0.03895 Eigenvalues --- 0.03990 0.04174 0.04191 0.04429 0.04949 Eigenvalues --- 0.04962 0.05174 0.05235 0.05769 0.05961 Eigenvalues --- 0.06081 0.06798 0.06843 0.09608 0.10160 Eigenvalues --- 0.10203 0.10559 0.11558 0.24692 0.24830 Eigenvalues --- 0.25063 0.25973 0.26844 0.27612 0.27739 Eigenvalues --- 0.28247 0.31096 0.31861 0.33290 0.34119 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 -0.32066 0.30501 -0.24894 -0.24881 0.21706 R14 R24 R21 R7 R15 1 0.21644 -0.17391 -0.17233 0.14770 0.14351 RFO step: Lambda0=6.217774405D-08 Lambda=-4.08769976D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181108 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62584 -0.00013 0.00000 -0.00039 -0.00039 2.62545 R2 2.03312 0.00010 0.00000 0.00022 0.00023 2.03336 R3 2.03015 0.00000 0.00000 -0.00019 -0.00019 2.02996 R4 3.81520 0.00007 0.00000 0.00299 0.00300 3.81820 R5 5.05120 0.00011 0.00000 0.00742 0.00743 5.05863 R6 4.65340 -0.00009 0.00000 -0.00830 -0.00831 4.64509 R7 4.52016 -0.00002 0.00000 0.00034 0.00034 4.52049 R8 2.03326 -0.00002 0.00000 -0.00017 -0.00017 2.03309 R9 2.62490 0.00001 0.00000 0.00050 0.00049 2.62539 R10 5.05111 0.00012 0.00000 0.00752 0.00753 5.05864 R11 5.24203 0.00004 0.00000 0.00482 0.00481 5.24685 R12 5.05020 0.00017 0.00000 0.00887 0.00888 5.05908 R13 5.24485 0.00006 0.00000 0.00435 0.00435 5.24920 R14 4.65307 -0.00010 0.00000 -0.00817 -0.00818 4.64488 R15 4.52120 -0.00003 0.00000 -0.00064 -0.00065 4.52055 R16 5.24327 0.00003 0.00000 0.00368 0.00367 5.24695 R17 2.03015 -0.00005 0.00000 -0.00018 -0.00018 2.02997 R18 2.03312 0.00006 0.00000 0.00031 0.00031 2.03343 R19 5.05001 0.00018 0.00000 0.00909 0.00909 5.05910 R20 3.81200 0.00008 0.00000 0.00510 0.00510 3.81710 R21 4.51787 -0.00002 0.00000 0.00089 0.00089 4.51875 R22 4.64041 0.00003 0.00000 0.00190 0.00190 4.64230 R23 5.24345 0.00007 0.00000 0.00562 0.00562 5.24907 R24 4.51680 -0.00001 0.00000 0.00186 0.00186 4.51865 R25 4.64082 0.00003 0.00000 0.00172 0.00172 4.64254 R26 2.62580 -0.00012 0.00000 -0.00034 -0.00035 2.62545 R27 2.03311 0.00010 0.00000 0.00024 0.00025 2.03336 R28 2.03016 -0.00001 0.00000 -0.00020 -0.00019 2.02997 R29 2.03326 -0.00002 0.00000 -0.00017 -0.00017 2.03309 R30 2.62492 0.00000 0.00000 0.00048 0.00047 2.62539 R31 2.03014 -0.00004 0.00000 -0.00018 -0.00018 2.02996 R32 2.03314 0.00006 0.00000 0.00029 0.00029 2.03343 A1 2.07438 -0.00002 0.00000 0.00212 0.00214 2.07652 A2 2.07418 0.00009 0.00000 0.00060 0.00059 2.07478 A3 1.45861 0.00015 0.00000 0.00388 0.00388 1.46249 A4 2.21782 0.00012 0.00000 0.00426 0.00426 2.22208 A5 1.98617 -0.00001 0.00000 0.00046 0.00043 1.98660 A6 2.29643 -0.00018 0.00000 -0.00792 -0.00793 2.28850 A7 1.52887 -0.00016 0.00000 -0.00818 -0.00818 1.52069 A8 1.49955 -0.00013 0.00000 -0.00561 -0.00560 1.49395 A9 1.43791 -0.00008 0.00000 -0.00205 -0.00204 1.43587 A10 2.14274 -0.00005 0.00000 -0.00188 -0.00188 2.14085 A11 0.85111 -0.00002 0.00000 0.00029 0.00029 0.85140 A12 0.86020 -0.00002 0.00000 -0.00091 -0.00091 0.85929 A13 0.75975 0.00003 0.00000 0.00090 0.00089 0.76064 A14 2.06109 0.00007 0.00000 0.00124 0.00124 2.06232 A15 2.10630 -0.00015 0.00000 -0.00305 -0.00306 2.10324 A16 1.68282 -0.00012 0.00000 -0.00374 -0.00374 1.67908 A17 1.87025 -0.00011 0.00000 -0.00378 -0.00378 1.86647 A18 2.06129 0.00005 0.00000 0.00118 0.00118 2.06247 A19 1.90565 0.00006 0.00000 0.00225 0.00226 1.90791 A20 1.51073 0.00007 0.00000 0.00273 0.00274 1.51347 A21 1.90651 0.00005 0.00000 0.00231 0.00232 1.90883 A22 1.51169 0.00006 0.00000 0.00279 0.00279 1.51449 A23 1.68256 -0.00013 0.00000 -0.00327 -0.00328 1.67928 A24 1.86926 -0.00011 0.00000 -0.00329 -0.00329 1.86597 A25 0.93735 -0.00009 0.00000 -0.00250 -0.00250 0.93485 A26 1.04016 -0.00008 0.00000 -0.00238 -0.00238 1.03778 A27 1.04005 -0.00008 0.00000 -0.00233 -0.00234 1.03771 A28 0.95895 -0.00006 0.00000 -0.00205 -0.00206 0.95689 A29 2.07533 0.00003 0.00000 -0.00010 -0.00010 2.07523 A30 2.07587 -0.00004 0.00000 0.00078 0.00079 2.07666 A31 1.45919 0.00010 0.00000 0.00314 0.00314 1.46233 A32 2.22095 0.00007 0.00000 0.00222 0.00222 2.22316 A33 1.98644 0.00002 0.00000 -0.00009 -0.00009 1.98635 A34 2.14174 -0.00003 0.00000 -0.00145 -0.00146 2.14028 A35 1.43477 -0.00003 0.00000 -0.00063 -0.00063 1.43414 A36 2.29048 -0.00007 0.00000 -0.00304 -0.00304 2.28744 A37 1.49295 -0.00004 0.00000 -0.00093 -0.00093 1.49202 A38 1.52338 -0.00005 0.00000 -0.00290 -0.00290 1.52048 A39 0.86060 -0.00002 0.00000 -0.00111 -0.00111 0.85948 A40 0.85238 -0.00002 0.00000 -0.00079 -0.00079 0.85159 A41 0.76125 0.00000 0.00000 -0.00025 -0.00025 0.76100 A42 0.85113 -0.00002 0.00000 0.00029 0.00029 0.85142 A43 0.86012 -0.00001 0.00000 -0.00082 -0.00083 0.85930 A44 1.45865 0.00014 0.00000 0.00384 0.00384 1.46249 A45 2.29668 -0.00018 0.00000 -0.00804 -0.00805 2.28863 A46 0.75970 0.00003 0.00000 0.00095 0.00095 0.76065 A47 2.21793 0.00012 0.00000 0.00417 0.00417 2.22210 A48 1.52904 -0.00016 0.00000 -0.00825 -0.00825 1.52079 A49 1.43725 -0.00007 0.00000 -0.00144 -0.00143 1.43582 A50 1.49989 -0.00013 0.00000 -0.00583 -0.00582 1.49407 A51 2.14197 -0.00004 0.00000 -0.00116 -0.00117 2.14080 A52 2.07451 -0.00002 0.00000 0.00200 0.00202 2.07652 A53 2.07427 0.00007 0.00000 0.00048 0.00047 2.07473 A54 1.98614 0.00000 0.00000 0.00048 0.00046 1.98660 A55 0.93736 -0.00009 0.00000 -0.00251 -0.00251 0.93485 A56 1.04026 -0.00009 0.00000 -0.00248 -0.00248 1.03777 A57 1.90559 0.00006 0.00000 0.00232 0.00232 1.90791 A58 1.68264 -0.00013 0.00000 -0.00336 -0.00336 1.67927 A59 1.03996 -0.00007 0.00000 -0.00225 -0.00225 1.03771 A60 0.95895 -0.00006 0.00000 -0.00205 -0.00206 0.95689 A61 1.51074 0.00006 0.00000 0.00272 0.00273 1.51347 A62 1.86924 -0.00010 0.00000 -0.00327 -0.00328 1.86596 A63 1.68279 -0.00012 0.00000 -0.00370 -0.00370 1.67908 A64 1.90652 0.00005 0.00000 0.00226 0.00227 1.90879 A65 1.87032 -0.00011 0.00000 -0.00385 -0.00385 1.86647 A66 1.51161 0.00007 0.00000 0.00282 0.00283 1.51444 A67 2.06103 0.00007 0.00000 0.00132 0.00132 2.06235 A68 2.10631 -0.00015 0.00000 -0.00306 -0.00307 2.10325 A69 2.06134 0.00005 0.00000 0.00109 0.00109 2.06243 A70 0.86066 -0.00002 0.00000 -0.00117 -0.00117 0.85949 A71 0.85235 -0.00002 0.00000 -0.00077 -0.00077 0.85158 A72 1.45912 0.00011 0.00000 0.00322 0.00322 1.46234 A73 2.29018 -0.00007 0.00000 -0.00287 -0.00288 2.28730 A74 0.76129 0.00000 0.00000 -0.00031 -0.00031 0.76098 A75 2.14252 -0.00005 0.00000 -0.00216 -0.00216 2.14036 A76 1.49257 -0.00003 0.00000 -0.00070 -0.00070 1.49187 A77 2.22078 0.00007 0.00000 0.00236 0.00237 2.22314 A78 1.43544 -0.00004 0.00000 -0.00122 -0.00122 1.43423 A79 1.52318 -0.00005 0.00000 -0.00281 -0.00281 1.52037 A80 2.07528 0.00005 0.00000 -0.00002 -0.00003 2.07526 A81 2.07576 -0.00004 0.00000 0.00086 0.00087 2.07663 A82 1.98646 0.00001 0.00000 -0.00007 -0.00007 1.98639 D1 -0.32543 0.00013 0.00000 0.00695 0.00695 -0.31848 D2 -3.11183 0.00018 0.00000 0.00869 0.00869 -3.10314 D3 -2.34719 0.00012 0.00000 0.00613 0.00613 -2.34106 D4 -1.99109 0.00009 0.00000 0.00533 0.00533 -1.98576 D5 -2.87425 0.00002 0.00000 0.00106 0.00106 -2.87319 D6 0.62253 0.00008 0.00000 0.00280 0.00279 0.62533 D7 1.38717 0.00002 0.00000 0.00024 0.00024 1.38741 D8 1.74328 -0.00002 0.00000 -0.00057 -0.00057 1.74271 D9 2.02131 0.00000 0.00000 0.00079 0.00080 2.02211 D10 -0.76509 0.00005 0.00000 0.00253 0.00253 -0.76256 D11 -0.00045 0.00000 0.00000 -0.00003 -0.00003 -0.00048 D12 0.35566 -0.00004 0.00000 -0.00084 -0.00083 0.35483 D13 1.60966 -0.00003 0.00000 0.00034 0.00034 1.61000 D14 -1.17674 0.00002 0.00000 0.00208 0.00207 -1.17467 D15 -0.41210 -0.00004 0.00000 -0.00048 -0.00048 -0.41259 D16 -0.05600 -0.00007 0.00000 -0.00129 -0.00129 -0.05729 D17 0.39426 0.00003 0.00000 -0.00025 -0.00025 0.39401 D18 0.85285 0.00003 0.00000 -0.00017 -0.00017 0.85268 D19 2.14329 0.00003 0.00000 0.00047 0.00047 2.14376 D20 0.00086 0.00001 0.00000 0.00005 0.00005 0.00092 D21 2.54649 0.00006 0.00000 0.00303 0.00302 2.54951 D22 3.00508 0.00007 0.00000 0.00311 0.00310 3.00818 D23 -1.98766 0.00006 0.00000 0.00374 0.00373 -1.98393 D24 2.15310 0.00004 0.00000 0.00333 0.00332 2.15641 D25 3.09741 0.00003 0.00000 0.00090 0.00089 3.09830 D26 -2.72719 0.00003 0.00000 0.00097 0.00097 -2.72622 D27 -1.43675 0.00003 0.00000 0.00161 0.00161 -1.43514 D28 2.70401 0.00001 0.00000 0.00119 0.00119 2.70521 D29 2.07071 -0.00003 0.00000 -0.00068 -0.00068 2.07002 D30 2.52929 -0.00003 0.00000 -0.00061 -0.00060 2.52869 D31 -2.46345 -0.00003 0.00000 0.00003 0.00003 -2.46342 D32 1.67731 -0.00005 0.00000 -0.00039 -0.00039 1.67692 D33 -0.62322 -0.00007 0.00000 -0.00300 -0.00299 -0.62621 D34 3.10578 -0.00009 0.00000 -0.00406 -0.00405 3.10173 D35 0.76525 -0.00006 0.00000 -0.00277 -0.00277 0.76249 D36 1.17483 -0.00003 0.00000 -0.00236 -0.00235 1.17248 D37 2.87361 -0.00002 0.00000 -0.00127 -0.00127 2.87234 D38 0.31942 -0.00004 0.00000 -0.00233 -0.00233 0.31710 D39 -2.02111 -0.00001 0.00000 -0.00104 -0.00104 -2.02215 D40 -1.61153 0.00002 0.00000 -0.00063 -0.00063 -1.61215 D41 -1.38893 -0.00001 0.00000 -0.00024 -0.00024 -1.38917 D42 2.34007 -0.00004 0.00000 -0.00130 -0.00129 2.33878 D43 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D44 0.40912 0.00003 0.00000 0.00040 0.00041 0.40952 D45 -1.74556 0.00002 0.00000 0.00055 0.00055 -1.74501 D46 1.98344 -0.00001 0.00000 -0.00051 -0.00051 1.98293 D47 -0.35709 0.00002 0.00000 0.00078 0.00077 -0.35631 D48 0.05249 0.00005 0.00000 0.00119 0.00119 0.05368 D49 -1.43663 0.00003 0.00000 0.00158 0.00157 -1.43505 D50 -2.46330 -0.00003 0.00000 -0.00004 -0.00004 -2.46335 D51 2.14324 0.00003 0.00000 0.00056 0.00055 2.14380 D52 -1.98739 0.00006 0.00000 0.00356 0.00355 -1.98384 D53 2.70420 0.00001 0.00000 0.00104 0.00104 2.70524 D54 1.67752 -0.00005 0.00000 -0.00058 -0.00058 1.67695 D55 0.00088 0.00001 0.00000 0.00002 0.00002 0.00091 D56 2.15344 0.00004 0.00000 0.00302 0.00301 2.15645 D57 3.09759 0.00003 0.00000 0.00075 0.00075 3.09834 D58 2.07091 -0.00003 0.00000 -0.00086 -0.00087 2.07005 D59 0.39427 0.00003 0.00000 -0.00027 -0.00027 0.39401 D60 2.54683 0.00006 0.00000 0.00274 0.00273 2.54955 D61 -2.72707 0.00003 0.00000 0.00088 0.00088 -2.72619 D62 2.52943 -0.00003 0.00000 -0.00074 -0.00074 2.52870 D63 0.85280 0.00003 0.00000 -0.00014 -0.00014 0.85266 D64 3.00535 0.00006 0.00000 0.00287 0.00286 3.00821 D65 0.90304 -0.00003 0.00000 -0.00070 -0.00070 0.90235 D66 -1.67787 0.00005 0.00000 0.00041 0.00041 -1.67746 D67 -2.70593 0.00003 0.00000 -0.00010 -0.00010 -2.70604 D68 0.00086 0.00001 0.00000 0.00005 0.00005 0.00092 D69 -2.15102 0.00000 0.00000 -0.00303 -0.00302 -2.15404 D70 2.46275 0.00001 0.00000 0.00003 0.00003 2.46278 D71 1.43469 -0.00001 0.00000 -0.00049 -0.00049 1.43420 D72 -2.14170 -0.00003 0.00000 -0.00034 -0.00033 -2.14203 D73 1.98960 -0.00004 0.00000 -0.00341 -0.00341 1.98619 D74 -2.07313 0.00003 0.00000 0.00073 0.00073 -2.07240 D75 -3.10119 0.00001 0.00000 0.00021 0.00021 -3.10098 D76 -0.39439 -0.00001 0.00000 0.00037 0.00037 -0.39402 D77 -2.54627 -0.00002 0.00000 -0.00271 -0.00271 -2.54898 D78 -2.53189 0.00002 0.00000 0.00062 0.00062 -2.53127 D79 2.72324 0.00000 0.00000 0.00011 0.00011 2.72334 D80 -0.85315 -0.00002 0.00000 0.00026 0.00026 -0.85289 D81 -3.00503 -0.00004 0.00000 -0.00282 -0.00282 -3.00785 D82 2.02810 0.00005 0.00000 0.00192 0.00192 2.03002 D83 -0.39438 -0.00001 0.00000 0.00035 0.00035 -0.39403 D84 -0.85309 -0.00002 0.00000 0.00020 0.00020 -0.85289 D85 0.00088 0.00001 0.00000 0.00002 0.00002 0.00091 D86 -2.14161 -0.00003 0.00000 -0.00046 -0.00046 -2.14207 D87 -2.54662 -0.00002 0.00000 -0.00246 -0.00246 -2.54908 D88 -3.00533 -0.00003 0.00000 -0.00261 -0.00261 -3.00794 D89 -2.15136 0.00000 0.00000 -0.00279 -0.00279 -2.15414 D90 1.98934 -0.00004 0.00000 -0.00327 -0.00327 1.98607 D91 -2.07336 0.00003 0.00000 0.00092 0.00092 -2.07244 D92 -2.53206 0.00002 0.00000 0.00077 0.00077 -2.53129 D93 -1.67809 0.00005 0.00000 0.00059 0.00059 -1.67750 D94 2.46261 0.00001 0.00000 0.00010 0.00011 2.46271 D95 -3.10138 0.00001 0.00000 0.00033 0.00033 -3.10104 D96 2.72310 0.00000 0.00000 0.00018 0.00018 2.72328 D97 -2.70611 0.00003 0.00000 0.00000 0.00000 -2.70611 D98 1.43459 -0.00001 0.00000 -0.00048 -0.00048 1.43411 D99 2.02585 0.00006 0.00000 0.00198 0.00198 2.02782 D100 0.90481 -0.00004 0.00000 -0.00056 -0.00057 0.90425 D101 -0.00046 0.00000 0.00000 -0.00001 -0.00001 -0.00047 D102 0.35569 -0.00004 0.00000 -0.00085 -0.00085 0.35484 D103 2.02127 0.00000 0.00000 0.00081 0.00081 2.02208 D104 -0.76515 0.00006 0.00000 0.00261 0.00261 -0.76254 D105 -0.41200 -0.00004 0.00000 -0.00055 -0.00055 -0.41255 D106 -0.05585 -0.00007 0.00000 -0.00139 -0.00139 -0.05724 D107 1.60973 -0.00003 0.00000 0.00027 0.00027 1.61000 D108 -1.17669 0.00002 0.00000 0.00207 0.00206 -1.17463 D109 -2.34757 0.00012 0.00000 0.00637 0.00637 -2.34120 D110 -1.99142 0.00009 0.00000 0.00553 0.00553 -1.98589 D111 -0.32584 0.00013 0.00000 0.00719 0.00719 -0.31865 D112 -3.11226 0.00018 0.00000 0.00899 0.00898 -3.10327 D113 1.38648 0.00002 0.00000 0.00088 0.00088 1.38735 D114 1.74263 -0.00001 0.00000 0.00004 0.00004 1.74267 D115 -2.87498 0.00003 0.00000 0.00170 0.00170 -2.87328 D116 0.62179 0.00008 0.00000 0.00350 0.00349 0.62528 D117 -0.00045 0.00000 0.00000 -0.00003 -0.00003 -0.00048 D118 0.40924 0.00003 0.00000 0.00032 0.00032 0.40957 D119 -1.38962 -0.00001 0.00000 0.00036 0.00036 -1.38926 D120 2.33962 -0.00003 0.00000 -0.00103 -0.00103 2.33860 D121 -0.35704 0.00002 0.00000 0.00074 0.00074 -0.35631 D122 0.05265 0.00006 0.00000 0.00108 0.00108 0.05373 D123 -1.74622 0.00002 0.00000 0.00113 0.00112 -1.74510 D124 1.98303 0.00000 0.00000 -0.00027 -0.00027 1.98276 D125 0.76527 -0.00006 0.00000 -0.00280 -0.00280 0.76247 D126 1.17496 -0.00003 0.00000 -0.00245 -0.00245 1.17252 D127 -0.62390 -0.00006 0.00000 -0.00241 -0.00241 -0.62631 D128 3.10534 -0.00009 0.00000 -0.00380 -0.00380 3.10155 D129 -2.02109 -0.00001 0.00000 -0.00104 -0.00104 -2.02213 D130 -1.61140 0.00002 0.00000 -0.00070 -0.00070 -1.61209 D131 2.87292 -0.00001 0.00000 -0.00066 -0.00066 2.87226 D132 0.31898 -0.00004 0.00000 -0.00205 -0.00204 0.31694 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.012464 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-2.043932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983785 1.206297 0.230425 2 6 0 1.404674 0.000233 -0.315917 3 1 0 1.296208 2.125744 -0.233038 4 1 0 0.857990 1.277795 1.294844 5 1 0 1.767580 0.000743 -1.328729 6 6 0 0.983355 -1.206184 0.229238 7 1 0 0.858190 -1.279381 1.293620 8 1 0 1.294301 -2.125372 -0.235816 9 6 0 -0.983451 1.206645 -0.230453 10 6 0 -1.404757 0.000718 0.315879 11 1 0 -1.295669 2.126197 0.232940 12 1 0 -0.857590 1.278051 -1.294873 13 1 0 -1.767645 0.001308 1.328698 14 6 0 -0.983840 -1.205842 -0.229274 15 1 0 -0.858768 -1.279135 -1.293655 16 1 0 -1.294977 -2.124907 0.235894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 H 1.076006 2.129890 0.000000 4 H 1.074208 2.127341 1.801521 0.000000 5 H 2.121004 1.075867 2.436875 3.056362 0.000000 6 C 2.412482 1.389297 3.378361 2.705806 2.121072 7 H 2.706428 2.127596 3.757315 2.557176 3.056537 8 H 3.378435 2.129976 4.251118 3.756971 2.436970 9 C 2.020502 2.676916 2.457966 2.392174 3.198215 10 C 2.676911 2.879595 3.480267 2.776566 3.573297 11 H 2.458075 3.480348 2.633432 2.546698 4.042259 12 H 2.392142 2.776511 2.546551 3.106420 2.919619 13 H 3.198214 3.573286 4.042208 2.919678 4.422639 14 C 3.146631 2.677148 4.037090 3.447278 3.199212 15 H 3.448941 2.777756 4.166777 4.023118 2.921818 16 H 4.036051 3.479775 5.000217 4.163534 4.042980 6 7 8 9 10 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.076043 1.801407 0.000000 9 C 3.146647 3.448879 4.036152 0.000000 10 C 2.677162 2.777689 3.479876 1.389329 0.000000 11 H 4.037169 4.166787 5.000352 1.076006 2.129892 12 H 3.447233 4.023015 4.163595 1.074212 2.127321 13 H 3.199195 2.921712 4.043016 2.121026 1.075867 14 C 2.019922 2.391168 2.456726 2.412487 1.389299 15 H 2.391222 3.105147 2.543786 2.706482 2.127611 16 H 2.456601 2.543585 2.631895 3.378426 2.129960 11 12 13 14 15 11 H 0.000000 12 H 1.801522 0.000000 13 H 2.436925 3.056370 0.000000 14 C 3.378367 2.705765 2.121046 0.000000 15 H 3.757348 2.557186 3.056522 1.074208 0.000000 16 H 4.251105 3.756950 2.436888 1.076042 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976768 1.206333 -0.257311 2 6 0 -1.412841 0.000404 0.277296 3 1 0 -1.301488 2.125881 0.197418 4 1 0 -0.821834 1.277782 -1.317883 5 1 0 -1.803359 0.001036 1.279785 6 6 0 -0.977116 -1.206149 -0.256110 7 1 0 -0.822859 -1.279394 -1.316662 8 1 0 -1.300971 -2.125236 0.200251 9 6 0 0.977103 1.206077 0.257293 10 6 0 1.412846 0.000015 -0.277289 11 1 0 1.302184 2.125529 -0.197373 12 1 0 0.822147 1.277532 1.317865 13 1 0 1.803347 0.000483 -1.279786 14 6 0 0.976777 -1.206410 0.256128 15 1 0 0.822568 -1.279654 1.316683 16 1 0 1.300259 -2.125575 -0.200340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905542 4.0336602 2.4714275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7567983816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321478 A.U. after 10 cycles Convg = 0.6199D-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 0.000097934 -0.000035936 0.000017824 2 6 -0.000285939 0.000047034 -0.000064141 3 1 -0.000093136 0.000029401 0.000004392 4 1 0.000028818 0.000006083 0.000026616 5 1 0.000111423 -0.000009650 0.000037372 6 6 0.000013505 -0.000086523 0.000041406 7 1 0.000072844 0.000047740 0.000033684 8 1 -0.000023346 0.000010031 0.000026591 9 6 -0.000107484 -0.000047329 -0.000024751 10 6 0.000289911 0.000041300 0.000065834 11 1 0.000101941 0.000030171 -0.000000887 12 1 -0.000030584 0.000008553 -0.000024987 13 1 -0.000111936 -0.000003961 -0.000037864 14 6 -0.000008403 -0.000092832 -0.000031677 15 1 -0.000069636 0.000047125 -0.000035484 16 1 0.000014090 0.000008794 -0.000033929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289911 RMS 0.000078347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037161 RMS 0.000012708 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02118 0.00738 0.01724 0.01743 0.01946 Eigenvalues --- 0.02186 0.02409 0.03233 0.03679 0.03901 Eigenvalues --- 0.03984 0.04173 0.04190 0.04439 0.04947 Eigenvalues --- 0.04961 0.05165 0.05239 0.05766 0.05960 Eigenvalues --- 0.06078 0.06804 0.06853 0.09616 0.10169 Eigenvalues --- 0.10206 0.10562 0.11612 0.24724 0.24849 Eigenvalues --- 0.25096 0.25987 0.26878 0.27648 0.27771 Eigenvalues --- 0.28263 0.31109 0.31867 0.33302 0.34128 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R4 R25 R22 R6 1 -0.31845 0.30736 -0.24736 -0.24722 0.21723 R14 R24 R21 R7 R15 1 0.21662 -0.17292 -0.17146 0.14896 0.14454 RFO step: Lambda0=8.062464880D-09 Lambda=-7.06682732D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015507 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00001 0.00000 -0.00004 -0.00004 2.62541 R2 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R3 2.02996 0.00001 0.00000 0.00004 0.00004 2.03000 R4 3.81820 0.00000 0.00000 0.00011 0.00011 3.81831 R5 5.05863 -0.00002 0.00000 -0.00008 -0.00008 5.05855 R6 4.64509 -0.00003 0.00000 -0.00086 -0.00086 4.64423 R7 4.52049 0.00002 0.00000 0.00045 0.00045 4.52095 R8 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R9 2.62539 0.00002 0.00000 -0.00002 -0.00002 2.62537 R10 5.05864 -0.00002 0.00000 -0.00008 -0.00008 5.05855 R11 5.24685 0.00000 0.00000 0.00021 0.00021 5.24705 R12 5.05908 -0.00001 0.00000 0.00008 0.00008 5.05916 R13 5.24920 0.00000 0.00000 0.00007 0.00007 5.24927 R14 4.64488 -0.00002 0.00000 -0.00079 -0.00079 4.64409 R15 4.52055 0.00002 0.00000 0.00041 0.00041 4.52096 R16 5.24695 0.00000 0.00000 0.00013 0.00013 5.24708 R17 2.02997 -0.00001 0.00000 0.00003 0.00003 2.02999 R18 2.03343 -0.00001 0.00000 -0.00004 -0.00004 2.03339 R19 5.05910 -0.00001 0.00000 0.00007 0.00007 5.05917 R20 3.81710 0.00000 0.00000 0.00054 0.00054 3.81764 R21 4.51875 0.00004 0.00000 0.00089 0.00089 4.51965 R22 4.64230 -0.00001 0.00000 0.00021 0.00021 4.64252 R23 5.24907 0.00000 0.00000 0.00014 0.00014 5.24921 R24 4.51865 0.00003 0.00000 0.00094 0.00094 4.51960 R25 4.64254 -0.00001 0.00000 0.00014 0.00014 4.64268 R26 2.62545 -0.00001 0.00000 -0.00004 -0.00004 2.62541 R27 2.03336 0.00001 0.00000 -0.00001 -0.00001 2.03335 R28 2.02997 0.00001 0.00000 0.00004 0.00004 2.03000 R29 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R30 2.62539 0.00002 0.00000 -0.00002 -0.00002 2.62537 R31 2.02996 -0.00001 0.00000 0.00003 0.00003 2.02999 R32 2.03343 -0.00001 0.00000 -0.00004 -0.00004 2.03339 A1 2.07652 0.00002 0.00000 0.00029 0.00029 2.07681 A2 2.07478 -0.00001 0.00000 -0.00002 -0.00002 2.07476 A3 1.46249 -0.00001 0.00000 -0.00003 -0.00003 1.46247 A4 2.22208 0.00000 0.00000 0.00006 0.00006 2.22214 A5 1.98660 0.00000 0.00000 -0.00003 -0.00003 1.98657 A6 2.28850 -0.00001 0.00000 -0.00053 -0.00053 2.28798 A7 1.52069 -0.00002 0.00000 -0.00067 -0.00067 1.52001 A8 1.49395 -0.00001 0.00000 -0.00041 -0.00041 1.49353 A9 1.43587 0.00001 0.00000 0.00014 0.00014 1.43601 A10 2.14085 0.00001 0.00000 0.00012 0.00012 2.14097 A11 0.85140 0.00001 0.00000 0.00014 0.00014 0.85154 A12 0.85929 0.00000 0.00000 -0.00002 -0.00002 0.85927 A13 0.76064 0.00000 0.00000 0.00004 0.00004 0.76068 A14 2.06232 0.00000 0.00000 0.00016 0.00016 2.06248 A15 2.10324 0.00002 0.00000 -0.00007 -0.00007 2.10318 A16 1.67908 0.00002 0.00000 0.00003 0.00003 1.67911 A17 1.86647 0.00000 0.00000 -0.00007 -0.00007 1.86640 A18 2.06247 -0.00001 0.00000 0.00013 0.00013 2.06260 A19 1.90791 0.00001 0.00000 0.00038 0.00038 1.90829 A20 1.51347 0.00001 0.00000 0.00038 0.00038 1.51385 A21 1.90883 0.00000 0.00000 0.00031 0.00031 1.90913 A22 1.51449 0.00001 0.00000 0.00032 0.00032 1.51480 A23 1.67928 0.00001 0.00000 0.00008 0.00008 1.67936 A24 1.86597 0.00001 0.00000 0.00010 0.00010 1.86606 A25 0.93485 0.00001 0.00000 -0.00003 -0.00003 0.93482 A26 1.03778 0.00000 0.00000 -0.00014 -0.00014 1.03764 A27 1.03771 0.00001 0.00000 -0.00007 -0.00007 1.03763 A28 0.95689 -0.00001 0.00000 -0.00020 -0.00020 0.95669 A29 2.07523 -0.00004 0.00000 -0.00020 -0.00020 2.07503 A30 2.07666 0.00001 0.00000 0.00013 0.00013 2.07679 A31 1.46233 -0.00002 0.00000 -0.00008 -0.00008 1.46225 A32 2.22316 -0.00001 0.00000 -0.00020 -0.00020 2.22296 A33 1.98635 0.00002 0.00000 0.00014 0.00014 1.98649 A34 2.14028 0.00002 0.00000 0.00021 0.00021 2.14049 A35 1.43414 0.00004 0.00000 0.00042 0.00042 1.43456 A36 2.28744 0.00001 0.00000 -0.00018 -0.00018 2.28726 A37 1.49202 0.00001 0.00000 0.00004 0.00004 1.49207 A38 1.52048 0.00000 0.00000 -0.00028 -0.00028 1.52021 A39 0.85948 -0.00001 0.00000 -0.00013 -0.00013 0.85936 A40 0.85159 0.00001 0.00000 0.00001 0.00001 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-0.62604 D34 3.10173 0.00001 0.00000 -0.00001 -0.00001 3.10172 D35 0.76249 0.00001 0.00000 0.00021 0.00021 0.76270 D36 1.17248 0.00002 0.00000 0.00046 0.00046 1.17294 D37 2.87234 -0.00002 0.00000 -0.00055 -0.00055 2.87179 D38 0.31710 -0.00002 0.00000 -0.00073 -0.00073 0.31637 D39 -2.02215 -0.00002 0.00000 -0.00051 -0.00051 -2.02266 D40 -1.61215 -0.00002 0.00000 -0.00026 -0.00026 -1.61242 D41 -1.38917 -0.00001 0.00000 0.00000 0.00000 -1.38917 D42 2.33878 0.00000 0.00000 -0.00018 -0.00018 2.33860 D43 -0.00047 0.00000 0.00000 0.00004 0.00004 -0.00043 D44 0.40952 0.00000 0.00000 0.00028 0.00028 0.40981 D45 -1.74501 -0.00001 0.00000 0.00001 0.00001 -1.74501 D46 1.98293 -0.00001 0.00000 -0.00017 -0.00017 1.98276 D47 -0.35631 -0.00001 0.00000 0.00004 0.00004 -0.35627 D48 0.05368 0.00000 0.00000 0.00029 0.00029 0.05397 D49 -1.43505 0.00000 0.00000 0.00015 0.00015 -1.43490 D50 -2.46335 0.00000 0.00000 0.00015 0.00015 -2.46320 D51 2.14380 0.00000 0.00000 0.00024 0.00024 2.14404 D52 -1.98384 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D71 1.43420 0.00000 0.00000 -0.00007 -0.00007 1.43413 D72 -2.14203 -0.00001 0.00000 -0.00038 -0.00038 -2.14241 D73 1.98619 -0.00001 0.00000 -0.00045 -0.00045 1.98574 D74 -2.07240 0.00001 0.00000 0.00017 0.00017 -2.07222 D75 -3.10098 0.00001 0.00000 0.00019 0.00019 -3.10079 D76 -0.39402 0.00000 0.00000 -0.00012 -0.00012 -0.39414 D77 -2.54898 0.00000 0.00000 -0.00019 -0.00019 -2.54917 D78 -2.53127 0.00000 0.00000 0.00015 0.00015 -2.53112 D79 2.72334 0.00001 0.00000 0.00016 0.00016 2.72350 D80 -0.85289 0.00000 0.00000 -0.00015 -0.00015 -0.85304 D81 -3.00785 0.00000 0.00000 -0.00022 -0.00022 -3.00807 D82 2.03002 0.00000 0.00000 0.00006 0.00006 2.03009 D83 -0.39403 0.00000 0.00000 -0.00012 -0.00012 -0.39415 D84 -0.85289 0.00000 0.00000 -0.00015 -0.00015 -0.85304 D85 0.00091 0.00000 0.00000 -0.00007 -0.00007 0.00083 D86 -2.14207 -0.00001 0.00000 -0.00036 -0.00036 -2.14242 D87 -2.54908 0.00000 0.00000 -0.00015 -0.00015 -2.54923 D88 -3.00794 0.00000 0.00000 -0.00018 -0.00018 -3.00812 D89 -2.15414 0.00000 0.00000 -0.00010 -0.00010 -2.15425 D90 1.98607 -0.00001 0.00000 -0.00039 -0.00039 1.98568 D91 -2.07244 0.00001 0.00000 0.00019 0.00019 -2.07224 D92 -2.53129 0.00000 0.00000 0.00016 0.00016 -2.53114 D93 -1.67750 0.00001 0.00000 0.00024 0.00024 -1.67727 D94 2.46271 -0.00001 0.00000 -0.00005 -0.00005 2.46267 D95 -3.10104 0.00001 0.00000 0.00021 0.00021 -3.10083 D96 2.72328 0.00001 0.00000 0.00018 0.00018 2.72346 D97 -2.70611 0.00001 0.00000 0.00026 0.00026 -2.70585 D98 1.43411 0.00000 0.00000 -0.00002 -0.00002 1.43408 D99 2.02782 0.00002 0.00000 0.00032 0.00032 2.02814 D100 0.90425 -0.00002 0.00000 -0.00029 -0.00029 0.90395 D101 -0.00047 0.00000 0.00000 0.00004 0.00004 -0.00043 D102 0.35484 0.00000 0.00000 0.00008 0.00008 0.35493 D103 2.02208 0.00002 0.00000 0.00049 0.00049 2.02257 D104 -0.76254 -0.00001 0.00000 -0.00024 -0.00024 -0.76278 D105 -0.41255 0.00000 0.00000 -0.00012 -0.00012 -0.41267 D106 -0.05724 0.00000 0.00000 -0.00007 -0.00007 -0.05731 D107 1.61000 0.00001 0.00000 0.00033 0.00033 1.61033 D108 -1.17463 -0.00002 0.00000 -0.00039 -0.00039 -1.17502 D109 -2.34120 0.00002 0.00000 0.00063 0.00063 -2.34057 D110 -1.98589 0.00003 0.00000 0.00068 0.00068 -1.98521 D111 -0.31865 0.00004 0.00000 0.00108 0.00108 -0.31757 D112 -3.10327 0.00001 0.00000 0.00035 0.00035 -3.10292 D113 1.38735 0.00000 0.00000 0.00019 0.00019 1.38754 D114 1.74267 0.00001 0.00000 0.00023 0.00023 1.74290 D115 -2.87328 0.00002 0.00000 0.00064 0.00064 -2.87265 D116 0.62528 -0.00001 0.00000 -0.00009 -0.00009 0.62519 D117 -0.00048 0.00000 0.00000 0.00004 0.00004 -0.00044 D118 0.40957 0.00000 0.00000 0.00026 0.00026 0.40983 D119 -1.38926 0.00000 0.00000 0.00005 0.00005 -1.38921 D120 2.33860 0.00000 0.00000 -0.00012 -0.00012 2.33848 D121 -0.35631 -0.00001 0.00000 0.00004 0.00004 -0.35627 D122 0.05373 0.00000 0.00000 0.00026 0.00026 0.05399 D123 -1.74510 -0.00001 0.00000 0.00005 0.00005 -1.74505 D124 1.98276 -0.00001 0.00000 -0.00012 -0.00012 1.98264 D125 0.76247 0.00001 0.00000 0.00021 0.00021 0.76269 D126 1.17252 0.00002 0.00000 0.00044 0.00044 1.17295 D127 -0.62631 0.00001 0.00000 0.00022 0.00022 -0.62609 D128 3.10155 0.00001 0.00000 0.00006 0.00006 3.10160 D129 -2.02213 -0.00002 0.00000 -0.00051 -0.00051 -2.02265 D130 -1.61209 -0.00002 0.00000 -0.00029 -0.00029 -1.61238 D131 2.87226 -0.00002 0.00000 -0.00050 -0.00050 2.87176 D132 0.31694 -0.00002 0.00000 -0.00067 -0.00067 0.31627 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.493363D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4581 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6769 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R12 R(2,14) 2.6771 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7778 -DE/DX = 0.0 ! ! R14 R(3,9) 2.458 -DE/DX = 0.0 ! ! R15 R(4,9) 2.3922 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7766 -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(6,10) 2.6772 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3912 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4566 -DE/DX = 0.0 ! ! R23 R(7,10) 2.7777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3912 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4567 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(10,14) 1.3893 -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) 118.9761 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8759 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7946 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3156 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.824 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.1216 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.1289 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.597 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2692 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6617 -DE/DX = 0.0 ! ! A11 A(10,1,11) 48.7819 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2338 -DE/DX = 0.0 ! ! A13 A(11,1,12) 43.5813 -DE/DX = 0.0 ! ! A14 A(1,2,5) 118.1623 -DE/DX = 0.0 ! ! A15 A(1,2,6) 120.507 -DE/DX = 0.0 ! ! A16 A(1,2,14) 96.2042 -DE/DX = 0.0 ! ! A17 A(1,2,15) 106.941 -DE/DX = 0.0 ! ! A18 A(5,2,6) 118.171 -DE/DX = 0.0 ! ! A19 A(5,2,9) 109.3153 -DE/DX = 0.0 ! ! A20 A(5,2,12) 86.7152 -DE/DX = 0.0 ! ! A21 A(5,2,14) 109.3676 -DE/DX = 0.0 ! ! A22 A(5,2,15) 86.7736 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2159 -DE/DX = 0.0 ! ! A24 A(6,2,12) 106.912 -DE/DX = 0.0 ! ! A25 A(9,2,14) 53.5631 -DE/DX = 0.0 ! ! A26 A(9,2,15) 59.4605 -DE/DX = 0.0 ! ! A27 A(12,2,14) 59.4563 -DE/DX = 0.0 ! ! A28 A(12,2,15) 54.8259 -DE/DX = 0.0 ! ! A29 A(2,6,7) 118.9018 -DE/DX = 0.0 ! ! A30 A(2,6,8) 118.9837 -DE/DX = 0.0 ! ! A31 A(2,6,10) 83.7853 -DE/DX = 0.0 ! ! A32 A(2,6,16) 127.3779 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8095 -DE/DX = 0.0 ! ! A34 A(7,6,15) 122.6292 -DE/DX = 0.0 ! ! A35 A(7,6,16) 82.1703 -DE/DX = 0.0 ! ! A36 A(8,6,10) 131.0607 -DE/DX = 0.0 ! ! A37 A(8,6,15) 85.4866 -DE/DX = 0.0 ! ! A38 A(8,6,16) 87.1172 -DE/DX = 0.0 ! ! A39 A(10,6,15) 49.2448 -DE/DX = 0.0 ! ! A40 A(10,6,16) 48.7923 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.6019 -DE/DX = 0.0 ! ! A42 A(2,9,3) 48.7827 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.234 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7944 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.1287 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5821 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.317 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.1346 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2665 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.6037 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.659 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.976 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8735 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8238 -DE/DX = 0.0 ! ! A55 A(1,10,6) 53.5628 -DE/DX = 0.0 ! ! A56 A(1,10,7) 59.4601 -DE/DX = 0.0 ! ! A57 A(1,10,13) 109.3154 -DE/DX = 0.0 ! ! A58 A(1,10,14) 96.2153 -DE/DX = 0.0 ! ! A59 A(4,10,6) 59.4564 -DE/DX = 0.0 ! ! A60 A(4,10,7) 54.8258 -DE/DX = 0.0 ! ! A61 A(4,10,13) 86.7156 -DE/DX = 0.0 ! ! A62 A(4,10,14) 106.9116 -DE/DX = 0.0 ! ! A63 A(6,10,9) 96.2043 -DE/DX = 0.0 ! ! A64 A(6,10,13) 109.3656 -DE/DX = 0.0 ! ! A65 A(7,10,9) 106.9408 -DE/DX = 0.0 ! ! A66 A(7,10,13) 86.7711 -DE/DX = 0.0 ! ! A67 A(9,10,13) 118.1641 -DE/DX = 0.0 ! ! A68 A(9,10,14) 120.5071 -DE/DX = 0.0 ! ! A69 A(13,10,14) 118.1685 -DE/DX = 0.0 ! ! A70 A(2,14,7) 49.245 -DE/DX = 0.0 ! ! A71 A(2,14,8) 48.7919 -DE/DX = 0.0 ! ! A72 A(2,14,10) 83.7858 -DE/DX = 0.0 ! ! A73 A(2,14,16) 131.0526 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.6007 -DE/DX = 0.0 ! ! A75 A(7,14,15) 122.6337 -DE/DX = 0.0 ! ! A76 A(7,14,16) 85.4779 -DE/DX = 0.0 ! ! A77 A(8,14,10) 127.3766 -DE/DX = 0.0 ! ! A78 A(8,14,15) 82.1752 -DE/DX = 0.0 ! ! A79 A(8,14,16) 87.1107 -DE/DX = 0.0 ! ! A80 A(10,14,15) 118.9035 -DE/DX = 0.0 ! ! A81 A(10,14,16) 118.9822 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8116 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.2475 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.797 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -134.133 -DE/DX = 0.0 ! ! D4 D(3,1,2,15) -113.7756 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -164.6219 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 35.8285 -DE/DX = 0.0 ! ! D7 D(4,1,2,14) 79.4926 -DE/DX = 0.0 ! ! D8 D(4,1,2,15) 99.8499 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 115.8582 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) -43.6913 -DE/DX = 0.0 ! ! D11 D(10,1,2,14) -0.0272 -DE/DX = 0.0 ! ! D12 D(10,1,2,15) 20.3301 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) 92.2459 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) -67.3036 -DE/DX = 0.0 ! ! D15 D(11,1,2,14) -23.6395 -DE/DX = 0.0 ! ! D16 D(11,1,2,15) -3.2822 -DE/DX = 0.0 ! ! D17 D(2,1,10,6) 22.5753 -DE/DX = 0.0 ! ! D18 D(2,1,10,7) 48.8549 -DE/DX = 0.0 ! ! D19 D(2,1,10,13) 122.8282 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) 0.0525 -DE/DX = 0.0 ! ! D21 D(3,1,10,6) 146.0762 -DE/DX = 0.0 ! ! D22 D(3,1,10,7) 172.3558 -DE/DX = 0.0 ! ! D23 D(3,1,10,13) -113.6709 -DE/DX = 0.0 ! ! D24 D(3,1,10,14) 123.5534 -DE/DX = 0.0 ! ! D25 D(11,1,10,6) 177.5197 -DE/DX = 0.0 ! ! D26 D(11,1,10,7) -156.2007 -DE/DX = 0.0 ! ! D27 D(11,1,10,13) -82.2274 -DE/DX = 0.0 ! ! D28 D(11,1,10,14) 154.9969 -DE/DX = 0.0 ! ! D29 D(12,1,10,6) 118.6035 -DE/DX = 0.0 ! ! D30 D(12,1,10,7) 144.8831 -DE/DX = 0.0 ! ! D31 D(12,1,10,13) -141.1436 -DE/DX = 0.0 ! ! D32 D(12,1,10,14) 96.0807 -DE/DX = 0.0 ! ! D33 D(1,2,6,7) -35.8794 -DE/DX = 0.0 ! ! D34 D(1,2,6,8) 177.7161 -DE/DX = 0.0 ! ! D35 D(1,2,6,10) 43.6872 -DE/DX = 0.0 ! ! D36 D(1,2,6,16) 67.1781 -DE/DX = 0.0 ! ! D37 D(5,2,6,7) 164.5728 -DE/DX = 0.0 ! ! D38 D(5,2,6,8) 18.1682 -DE/DX = 0.0 ! ! D39 D(5,2,6,10) -115.8606 -DE/DX = 0.0 ! ! D40 D(5,2,6,16) -92.3697 -DE/DX = 0.0 ! ! D41 D(9,2,6,7) -79.5935 -DE/DX = 0.0 ! ! D42 D(9,2,6,8) 134.002 -DE/DX = 0.0 ! ! D43 D(9,2,6,10) -0.0269 -DE/DX = 0.0 ! ! D44 D(9,2,6,16) 23.464 -DE/DX = 0.0 ! ! D45 D(12,2,6,7) -99.9819 -DE/DX = 0.0 ! ! D46 D(12,2,6,8) 113.6136 -DE/DX = 0.0 ! ! D47 D(12,2,6,10) -20.4153 -DE/DX = 0.0 ! ! D48 D(12,2,6,16) 3.0756 -DE/DX = 0.0 ! ! D49 D(5,2,9,3) -82.2225 -DE/DX = 0.0 ! ! D50 D(5,2,9,4) -141.1394 -DE/DX = 0.0 ! ! D51 D(5,2,9,10) 122.8306 -DE/DX = 0.0 ! ! D52 D(5,2,9,11) -113.6656 -DE/DX = 0.0 ! ! D53 D(6,2,9,3) 154.9988 -DE/DX = 0.0 ! ! D54 D(6,2,9,4) 96.0819 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) 0.0519 -DE/DX = 0.0 ! ! D56 D(6,2,9,11) 123.5556 -DE/DX = 0.0 ! ! D57 D(14,2,9,3) 177.5218 -DE/DX = 0.0 ! ! D58 D(14,2,9,4) 118.6049 -DE/DX = 0.0 ! ! D59 D(14,2,9,10) 22.5749 -DE/DX = 0.0 ! ! D60 D(14,2,9,11) 146.0787 -DE/DX = 0.0 ! ! D61 D(15,2,9,3) -156.1993 -DE/DX = 0.0 ! ! D62 D(15,2,9,4) 144.8838 -DE/DX = 0.0 ! ! D63 D(15,2,9,10) 48.8538 -DE/DX = 0.0 ! ! D64 D(15,2,9,11) 172.3575 -DE/DX = 0.0 ! ! D65 D(9,2,12,1) 51.7006 -DE/DX = 0.0 ! ! D66 D(1,2,14,7) -96.1114 -DE/DX = 0.0 ! ! D67 D(1,2,14,8) -155.0445 -DE/DX = 0.0 ! ! D68 D(1,2,14,10) 0.0525 -DE/DX = 0.0 ! ! D69 D(1,2,14,16) -123.4175 -DE/DX = 0.0 ! ! D70 D(5,2,14,7) 141.1067 -DE/DX = 0.0 ! ! D71 D(5,2,14,8) 82.1736 -DE/DX = 0.0 ! ! D72 D(5,2,14,10) -122.7294 -DE/DX = 0.0 ! ! D73 D(5,2,14,16) 113.8006 -DE/DX = 0.0 ! ! D74 D(9,2,14,7) -118.7397 -DE/DX = 0.0 ! ! D75 D(9,2,14,8) -177.6728 -DE/DX = 0.0 ! ! D76 D(9,2,14,10) -22.5758 -DE/DX = 0.0 ! ! D77 D(9,2,14,16) -146.0459 -DE/DX = 0.0 ! ! D78 D(12,2,14,7) -145.0309 -DE/DX = 0.0 ! ! D79 D(12,2,14,8) 156.036 -DE/DX = 0.0 ! ! D80 D(12,2,14,10) -48.867 -DE/DX = 0.0 ! ! D81 D(12,2,14,16) -172.3371 -DE/DX = 0.0 ! ! D82 D(1,4,9,10) 116.3117 -DE/DX = 0.0 ! ! D83 D(2,6,10,1) -22.5762 -DE/DX = 0.0 ! ! D84 D(2,6,10,4) -48.8668 -DE/DX = 0.0 ! ! D85 D(2,6,10,9) 0.0519 -DE/DX = 0.0 ! ! D86 D(2,6,10,13) -122.7313 -DE/DX = 0.0 ! ! D87 D(8,6,10,1) -146.0514 -DE/DX = 0.0 ! ! D88 D(8,6,10,4) -172.342 -DE/DX = 0.0 ! ! D89 D(8,6,10,9) -123.4234 -DE/DX = 0.0 ! ! D90 D(8,6,10,13) 113.7934 -DE/DX = 0.0 ! ! D91 D(15,6,10,1) -118.7419 -DE/DX = 0.0 ! ! D92 D(15,6,10,4) -145.0325 -DE/DX = 0.0 ! ! D93 D(15,6,10,9) -96.1138 -DE/DX = 0.0 ! ! D94 D(15,6,10,13) 141.103 -DE/DX = 0.0 ! ! D95 D(16,6,10,1) -177.6767 -DE/DX = 0.0 ! ! D96 D(16,6,10,4) 156.0327 -DE/DX = 0.0 ! ! D97 D(16,6,10,9) -155.0487 -DE/DX = 0.0 ! ! D98 D(16,6,10,13) 82.1682 -DE/DX = 0.0 ! ! D99 D(14,6,15,2) 116.1856 -DE/DX = 0.0 ! ! D100 D(6,7,10,14) 51.8094 -DE/DX = 0.0 ! ! D101 D(2,9,10,6) -0.0269 -DE/DX = 0.0 ! ! D102 D(2,9,10,7) 20.3311 -DE/DX = 0.0 ! ! D103 D(2,9,10,13) 115.8568 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) -43.6904 -DE/DX = 0.0 ! ! D105 D(3,9,10,6) -23.6376 -DE/DX = 0.0 ! ! D106 D(3,9,10,7) -3.2796 -DE/DX = 0.0 ! ! D107 D(3,9,10,13) 92.2461 -DE/DX = 0.0 ! ! D108 D(3,9,10,14) -67.3011 -DE/DX = 0.0 ! ! D109 D(11,9,10,6) -134.141 -DE/DX = 0.0 ! ! D110 D(11,9,10,7) -113.783 -DE/DX = 0.0 ! ! D111 D(11,9,10,13) -18.2573 -DE/DX = 0.0 ! ! D112 D(11,9,10,14) -177.8045 -DE/DX = 0.0 ! ! D113 D(12,9,10,6) 79.4895 -DE/DX = 0.0 ! ! D114 D(12,9,10,7) 99.8475 -DE/DX = 0.0 ! ! D115 D(12,9,10,13) -164.6268 -DE/DX = 0.0 ! ! D116 D(12,9,10,14) 35.826 -DE/DX = 0.0 ! ! D117 D(1,10,14,2) -0.0272 -DE/DX = 0.0 ! ! D118 D(1,10,14,8) 23.4664 -DE/DX = 0.0 ! ! D119 D(1,10,14,15) -79.5989 -DE/DX = 0.0 ! ! D120 D(1,10,14,16) 133.9916 -DE/DX = 0.0 ! ! D121 D(4,10,14,2) -20.415 -DE/DX = 0.0 ! ! D122 D(4,10,14,8) 3.0786 -DE/DX = 0.0 ! ! D123 D(4,10,14,15) -99.9867 -DE/DX = 0.0 ! ! D124 D(4,10,14,16) 113.6039 -DE/DX = 0.0 ! ! D125 D(9,10,14,2) 43.6866 -DE/DX = 0.0 ! ! D126 D(9,10,14,8) 67.1802 -DE/DX = 0.0 ! ! D127 D(9,10,14,15) -35.8851 -DE/DX = 0.0 ! ! D128 D(9,10,14,16) 177.7055 -DE/DX = 0.0 ! ! D129 D(13,10,14,2) -115.8598 -DE/DX = 0.0 ! ! D130 D(13,10,14,8) -92.3662 -DE/DX = 0.0 ! ! D131 D(13,10,14,15) 164.5685 -DE/DX = 0.0 ! ! D132 D(13,10,14,16) 18.1591 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983785 1.206297 0.230425 2 6 0 1.404674 0.000233 -0.315917 3 1 0 1.296208 2.125744 -0.233038 4 1 0 0.857990 1.277795 1.294844 5 1 0 1.767580 0.000743 -1.328729 6 6 0 0.983355 -1.206184 0.229238 7 1 0 0.858190 -1.279381 1.293620 8 1 0 1.294301 -2.125372 -0.235816 9 6 0 -0.983451 1.206645 -0.230453 10 6 0 -1.404757 0.000718 0.315879 11 1 0 -1.295669 2.126197 0.232940 12 1 0 -0.857590 1.278051 -1.294873 13 1 0 -1.767645 0.001308 1.328698 14 6 0 -0.983840 -1.205842 -0.229274 15 1 0 -0.858768 -1.279135 -1.293655 16 1 0 -1.294977 -2.124907 0.235894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389327 0.000000 3 H 1.076006 2.129890 0.000000 4 H 1.074208 2.127341 1.801521 0.000000 5 H 2.121004 1.075867 2.436875 3.056362 0.000000 6 C 2.412482 1.389297 3.378361 2.705806 2.121072 7 H 2.706428 2.127596 3.757315 2.557176 3.056537 8 H 3.378435 2.129976 4.251118 3.756971 2.436970 9 C 2.020502 2.676916 2.457966 2.392174 3.198215 10 C 2.676911 2.879595 3.480267 2.776566 3.573297 11 H 2.458075 3.480348 2.633432 2.546698 4.042259 12 H 2.392142 2.776511 2.546551 3.106420 2.919619 13 H 3.198214 3.573286 4.042208 2.919678 4.422639 14 C 3.146631 2.677148 4.037090 3.447278 3.199212 15 H 3.448941 2.777756 4.166777 4.023118 2.921818 16 H 4.036051 3.479775 5.000217 4.163534 4.042980 6 7 8 9 10 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.076043 1.801407 0.000000 9 C 3.146647 3.448879 4.036152 0.000000 10 C 2.677162 2.777689 3.479876 1.389329 0.000000 11 H 4.037169 4.166787 5.000352 1.076006 2.129892 12 H 3.447233 4.023015 4.163595 1.074212 2.127321 13 H 3.199195 2.921712 4.043016 2.121026 1.075867 14 C 2.019922 2.391168 2.456726 2.412487 1.389299 15 H 2.391222 3.105147 2.543786 2.706482 2.127611 16 H 2.456601 2.543585 2.631895 3.378426 2.129960 11 12 13 14 15 11 H 0.000000 12 H 1.801522 0.000000 13 H 2.436925 3.056370 0.000000 14 C 3.378367 2.705765 2.121046 0.000000 15 H 3.757348 2.557186 3.056522 1.074208 0.000000 16 H 4.251105 3.756950 2.436888 1.076042 1.801424 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976768 1.206333 -0.257311 2 6 0 -1.412841 0.000404 0.277296 3 1 0 -1.301488 2.125881 0.197418 4 1 0 -0.821834 1.277782 -1.317883 5 1 0 -1.803359 0.001036 1.279785 6 6 0 -0.977116 -1.206149 -0.256110 7 1 0 -0.822859 -1.279394 -1.316662 8 1 0 -1.300971 -2.125236 0.200251 9 6 0 0.977103 1.206077 0.257293 10 6 0 1.412846 0.000015 -0.277289 11 1 0 1.302184 2.125529 -0.197373 12 1 0 0.822147 1.277532 1.317865 13 1 0 1.803347 0.000483 -1.279786 14 6 0 0.976777 -1.206410 0.256128 15 1 0 0.822568 -1.279654 1.316683 16 1 0 1.300259 -2.125575 -0.200340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905542 4.0336602 2.4714275 ********************************************************************** 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 -11.17002 -11.16994 -11.16973 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10055 -1.03226 -0.95527 -0.87206 Alpha occ. eigenvalues -- -0.76463 -0.74766 -0.65465 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57226 -0.52884 -0.50788 -0.50745 -0.50295 Alpha occ. eigenvalues -- -0.47911 -0.33719 -0.28112 Alpha virt. eigenvalues -- 0.14401 0.20682 0.28004 0.28796 0.30965 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34110 0.37749 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38820 0.41874 0.53003 0.53985 Alpha virt. eigenvalues -- 0.57297 0.57359 0.87988 0.88835 0.89383 Alpha virt. eigenvalues -- 0.93595 0.97949 0.98265 1.06942 1.07131 Alpha virt. eigenvalues -- 1.07500 1.09166 1.12105 1.14714 1.20022 Alpha virt. eigenvalues -- 1.26129 1.28949 1.29565 1.31541 1.33168 Alpha virt. eigenvalues -- 1.34296 1.38367 1.40641 1.41954 1.43376 Alpha virt. eigenvalues -- 1.45944 1.48824 1.61256 1.62708 1.67706 Alpha virt. eigenvalues -- 1.77695 1.95862 2.00064 2.28265 2.30767 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373155 0.438452 0.387653 0.397034 -0.042460 -0.112797 2 C 0.438452 5.303421 -0.044517 -0.049705 0.407702 0.438402 3 H 0.387653 -0.044517 0.471769 -0.024071 -0.002385 0.003389 4 H 0.397034 -0.049705 -0.024071 0.474411 0.002278 0.000550 5 H -0.042460 0.407702 -0.002385 0.002278 0.468949 -0.042447 6 C -0.112797 0.438402 0.003389 0.000550 -0.042447 5.373446 7 H 0.000546 -0.049642 -0.000042 0.001852 0.002275 0.397039 8 H 0.003389 -0.044510 -0.000062 -0.000042 -0.002385 0.387638 9 C 0.093360 -0.055787 -0.010526 -0.021007 0.000214 -0.018449 10 C -0.055789 -0.052616 0.001079 -0.006381 0.000011 -0.055782 11 H -0.010523 0.001079 -0.000289 -0.000562 -0.000016 0.000187 12 H -0.021011 -0.006381 -0.000562 0.000961 0.000402 0.000462 13 H 0.000214 0.000011 -0.000016 0.000402 0.000004 0.000224 14 C -0.018452 -0.055785 0.000187 0.000462 0.000224 0.093291 15 H 0.000460 -0.006370 -0.000011 -0.000005 0.000400 -0.021055 16 H 0.000187 0.001085 0.000000 -0.000011 -0.000017 -0.010574 7 8 9 10 11 12 1 C 0.000546 0.003389 0.093360 -0.055789 -0.010523 -0.021011 2 C -0.049642 -0.044510 -0.055787 -0.052616 0.001079 -0.006381 3 H -0.000042 -0.000062 -0.010526 0.001079 -0.000289 -0.000562 4 H 0.001852 -0.000042 -0.021007 -0.006381 -0.000562 0.000961 5 H 0.002275 -0.002385 0.000214 0.000011 -0.000016 0.000402 6 C 0.397039 0.387638 -0.018449 -0.055782 0.000187 0.000462 7 H 0.474362 -0.024088 0.000460 -0.006371 -0.000011 -0.000005 8 H -0.024088 0.471848 0.000187 0.001085 0.000000 -0.000011 9 C 0.000460 0.000187 5.373151 0.438444 0.387654 0.397033 10 C -0.006371 0.001085 0.438444 5.303423 -0.044515 -0.049710 11 H -0.000011 0.000000 0.387654 -0.044515 0.471766 -0.024071 12 H -0.000005 -0.000011 0.397033 -0.049710 -0.024071 0.474420 13 H 0.000400 -0.000017 -0.042458 0.407703 -0.002385 0.002278 14 C -0.021060 -0.010570 -0.112796 0.438409 0.003389 0.000550 15 H 0.000964 -0.000571 0.000545 -0.049638 -0.000042 0.001852 16 H -0.000571 -0.000291 0.003389 -0.044515 -0.000062 -0.000042 13 14 15 16 1 C 0.000214 -0.018452 0.000460 0.000187 2 C 0.000011 -0.055785 -0.006370 0.001085 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000402 0.000462 -0.000005 -0.000011 5 H 0.000004 0.000224 0.000400 -0.000017 6 C 0.000224 0.093291 -0.021055 -0.010574 7 H 0.000400 -0.021060 0.000964 -0.000571 8 H -0.000017 -0.010570 -0.000571 -0.000291 9 C -0.042458 -0.112796 0.000545 0.003389 10 C 0.407703 0.438409 -0.049638 -0.044515 11 H -0.002385 0.003389 -0.000042 -0.000062 12 H 0.002278 0.000550 0.001852 -0.000042 13 H 0.468954 -0.042452 0.002275 -0.002386 14 C -0.042452 5.373455 0.397039 0.387637 15 H 0.002275 0.397039 0.474351 -0.024085 16 H -0.002386 0.387637 -0.024085 0.471852 Mulliken atomic charges: 1 1 C -0.433417 2 C -0.224838 3 H 0.218404 4 H 0.223833 5 H 0.207250 6 C -0.433523 7 H 0.223891 8 H 0.218401 9 C -0.433415 10 C -0.224836 11 H 0.218402 12 H 0.223832 13 H 0.207248 14 C -0.433527 15 H 0.223891 16 H 0.218404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008820 2 C -0.017588 6 C 0.008769 9 C 0.008819 10 C -0.017589 14 C 0.008768 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3828 YY= -35.6431 ZZ= -36.8767 XY= 0.0016 XZ= -2.0272 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4153 YY= 3.3244 ZZ= 2.0909 XY= 0.0016 XZ= -2.0272 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0168 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0061 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7253 YYYY= -308.2912 ZZZZ= -86.4793 XXXY= 0.0112 XXXZ= -13.2189 YYYX= 0.0053 YYYZ= 0.0027 ZZZX= -2.6615 ZZZY= 0.0002 XXYY= -111.4785 XXZZ= -73.4845 YYZZ= -68.8210 XXYZ= 0.0008 YYXZ= -4.0322 ZZXY= -0.0005 N-N= 2.317567983816D+02 E-N=-1.001853573370D+03 KE= 2.312266618370D+02 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1|C,0 .9837852379,1.2062971767,0.2304252719|C,1.4046744243,0.0002328327,-0.3 159168776|H,1.2962081971,2.1257440806,-0.2330382378|H,0.8579895755,1.2 77795129,1.2948437794|H,1.7675798036,0.000743377,-1.3287290271|C,0.983 3546103,-1.2061844637,0.229237996|H,0.8581899952,-1.2793806626,1.29361 97332|H,1.2943006255,-2.1253723602,-0.2358156087|C,-0.9834514463,1.206 6450831,-0.2304528725|C,-1.40475663,0.0007183235,0.315879231|H,-1.2956 69152,2.1261974052,0.2329402472|H,-0.8575897302,1.2780505741,-1.294873 1856|H,-1.767644752,0.0013078948,1.3286983534|C,-0.9838397233,-1.20584 19714,-0.2292737532|H,-0.8587679947,-1.2791348757,-1.2936552883|H,-1.2 949770411,-2.124906543,0.2358942388||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6193215|RMSD=6.199e-009|RMSF=7.835e-005|Dipole=0.0000161,-0. 0000571,0.0000023|Quadrupole=-4.1044777,2.4716058,1.6328718,0.0008439, -1.352082,0.0000792|PG=C01 [X(C6H10)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 14:24:16 2013.