Entering Link 1 = C:\G09W\l1.exe PID= 4788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_d}.chk --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- Chair TS Guess Optimisation D ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0686 -1.20753 -0.25385 C -1.44016 0.0017 0.30461 H -1.3597 -2.12818 0.21709 H -0.89698 -1.27431 -1.31093 C -1.07047 1.20837 -0.25348 H -1.80382 0.00145 1.31728 H -1.35591 2.13004 0.21876 H -0.89171 1.27563 -1.30918 C 1.06675 -1.209 0.25397 C 1.44003 -0.00041 -0.3047 H 1.35607 -2.13017 -0.21702 H 0.89456 -1.27543 1.31096 C 1.07247 1.20688 0.25348 H 1.80302 -0.00155 -1.31761 H 1.35931 2.12803 -0.21896 H 0.89504 1.27444 1.3094 The following ModRedundant input section has been read: B 5 13 D B 1 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.073 estimate D2E/DX2 ! ! R4 R(1,9) 2.1949 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,10) 2.7844 estimate D2E/DX2 ! ! R6 R(1,11) 2.5945 estimate D2E/DX2 ! ! R7 R(1,12) 2.5114 estimate D2E/DX2 ! ! R8 R(2,5) 1.3799 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7844 estimate D2E/DX2 ! ! R11 R(2,12) 2.8451 estimate D2E/DX2 ! ! R12 R(2,13) 2.7872 estimate D2E/DX2 ! ! R13 R(2,16) 2.843 estimate D2E/DX2 ! ! R14 R(3,9) 2.595 estimate D2E/DX2 ! ! R15 R(4,9) 2.5119 estimate D2E/DX2 ! ! R16 R(4,10) 2.8455 estimate D2E/DX2 ! ! R17 R(5,7) 1.0742 estimate D2E/DX2 ! ! R18 R(5,8) 1.0728 estimate D2E/DX2 ! ! R19 R(5,10) 2.7868 estimate D2E/DX2 ! ! R20 R(5,13) 2.2021 calc D2E/DXDY, step= 0.0026 ! ! R21 R(5,15) 2.5982 estimate D2E/DX2 ! ! R22 R(5,16) 2.512 estimate D2E/DX2 ! ! R23 R(7,13) 2.5982 estimate D2E/DX2 ! ! R24 R(8,10) 2.8415 estimate D2E/DX2 ! ! R25 R(8,13) 2.5109 estimate D2E/DX2 ! ! R26 R(9,10) 1.3828 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.073 estimate D2E/DX2 ! ! R29 R(10,13) 1.3799 estimate D2E/DX2 ! ! R30 R(10,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0742 estimate D2E/DX2 ! ! R32 R(13,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9701 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.6881 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.551 estimate D2E/DX2 ! ! A4 A(2,1,11) 123.8034 estimate D2E/DX2 ! ! A5 A(3,1,4) 114.9522 estimate D2E/DX2 ! ! A6 A(3,1,10) 128.5838 estimate D2E/DX2 ! ! A7 A(3,1,11) 86.6896 estimate D2E/DX2 ! ! A8 A(3,1,12) 85.1531 estimate D2E/DX2 ! ! A9 A(4,1,11) 80.9312 estimate D2E/DX2 ! ! A10 A(4,1,12) 119.1517 estimate D2E/DX2 ! ! A11 A(10,1,11) 46.5643 estimate D2E/DX2 ! ! A12 A(10,1,12) 47.0647 estimate D2E/DX2 ! ! A13 A(11,1,12) 41.4986 estimate D2E/DX2 ! ! A14 A(1,2,5) 121.9616 estimate D2E/DX2 ! ! A15 A(1,2,6) 118.0806 estimate D2E/DX2 ! ! A16 A(1,2,13) 97.3818 estimate D2E/DX2 ! ! A17 A(1,2,16) 108.2708 estimate D2E/DX2 ! ! A18 A(5,2,6) 118.1241 estimate D2E/DX2 ! ! A19 A(5,2,9) 97.5654 estimate D2E/DX2 ! ! A20 A(5,2,12) 108.405 estimate D2E/DX2 ! ! A21 A(6,2,9) 108.7422 estimate D2E/DX2 ! ! A22 A(6,2,12) 86.8096 estimate D2E/DX2 ! ! A23 A(6,2,13) 108.7866 estimate D2E/DX2 ! ! A24 A(6,2,16) 86.8518 estimate D2E/DX2 ! ! A25 A(9,2,13) 51.3934 estimate D2E/DX2 ! ! A26 A(9,2,16) 57.4224 estimate D2E/DX2 ! ! A27 A(12,2,13) 57.3718 estimate D2E/DX2 ! ! A28 A(12,2,16) 53.2668 estimate D2E/DX2 ! ! A29 A(2,5,7) 120.0845 estimate D2E/DX2 ! ! A30 A(2,5,8) 119.8304 estimate D2E/DX2 ! ! A31 A(2,5,10) 82.5005 estimate D2E/DX2 ! ! A32 A(2,5,15) 123.6887 estimate D2E/DX2 ! ! A33 A(7,5,8) 115.0293 estimate D2E/DX2 ! ! A34 A(7,5,10) 128.2869 estimate D2E/DX2 ! ! A35 A(7,5,15) 86.5005 estimate D2E/DX2 ! ! A36 A(7,5,16) 84.9417 estimate D2E/DX2 ! ! A37 A(8,5,15) 80.5065 estimate D2E/DX2 ! ! A38 A(8,5,16) 118.6985 estimate D2E/DX2 ! ! A39 A(10,5,15) 46.4753 estimate D2E/DX2 ! ! A40 A(10,5,16) 46.9982 estimate D2E/DX2 ! ! A41 A(15,5,16) 41.4707 estimate D2E/DX2 ! ! A42 A(2,9,3) 46.5602 estimate D2E/DX2 ! ! A43 A(2,9,4) 47.0599 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.5507 estimate D2E/DX2 ! ! A45 A(2,9,11) 128.5563 estimate D2E/DX2 ! ! A46 A(3,9,4) 41.4894 estimate D2E/DX2 ! ! A47 A(3,9,10) 123.7972 estimate D2E/DX2 ! ! A48 A(3,9,11) 86.667 estimate D2E/DX2 ! ! A49 A(3,9,12) 80.9098 estimate D2E/DX2 ! ! A50 A(4,9,11) 85.1303 estimate D2E/DX2 ! ! A51 A(4,9,12) 119.1204 estimate D2E/DX2 ! ! A52 A(10,9,11) 119.9754 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.6972 estimate D2E/DX2 ! ! A54 A(11,9,12) 114.9621 estimate D2E/DX2 ! ! A55 A(1,10,5) 51.3974 estimate D2E/DX2 ! ! A56 A(1,10,8) 57.4402 estimate D2E/DX2 ! ! A57 A(1,10,13) 97.5809 estimate D2E/DX2 ! ! A58 A(1,10,14) 108.7036 estimate D2E/DX2 ! ! A59 A(4,10,5) 57.3723 estimate D2E/DX2 ! ! A60 A(4,10,8) 53.2794 estimate D2E/DX2 ! ! A61 A(4,10,13) 108.4187 estimate D2E/DX2 ! ! A62 A(4,10,14) 86.7727 estimate D2E/DX2 ! ! A63 A(5,10,9) 97.3834 estimate D2E/DX2 ! ! A64 A(5,10,14) 108.7635 estimate D2E/DX2 ! ! A65 A(8,10,9) 108.2886 estimate D2E/DX2 ! ! A66 A(8,10,14) 86.8199 estimate D2E/DX2 ! ! A67 A(9,10,13) 121.9616 estimate D2E/DX2 ! ! A68 A(9,10,14) 118.0645 estimate D2E/DX2 ! ! A69 A(13,10,14) 118.1361 estimate D2E/DX2 ! ! A70 A(2,13,7) 46.4727 estimate D2E/DX2 ! ! A71 A(2,13,8) 47.0041 estimate D2E/DX2 ! ! A72 A(2,13,10) 82.4863 estimate D2E/DX2 ! ! A73 A(2,13,15) 128.2838 estimate D2E/DX2 ! ! A74 A(7,13,8) 41.4803 estimate D2E/DX2 ! ! A75 A(7,13,10) 123.6699 estimate D2E/DX2 ! ! A76 A(7,13,15) 86.5031 estimate D2E/DX2 ! ! A77 A(7,13,16) 80.5727 estimate D2E/DX2 ! ! A78 A(8,13,15) 84.9335 estimate D2E/DX2 ! ! A79 A(8,13,16) 118.7793 estimate D2E/DX2 ! ! A80 A(10,13,15) 120.0791 estimate D2E/DX2 ! ! A81 A(10,13,16) 119.8191 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.0244 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 178.9269 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 14.6416 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 130.5658 estimate D2E/DX2 ! ! D4 D(3,1,2,16) 110.991 estimate D2E/DX2 ! ! D5 D(4,1,2,5) -28.2853 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 167.4293 estimate D2E/DX2 ! ! D7 D(4,1,2,13) -76.6465 estimate D2E/DX2 ! ! D8 D(4,1,2,16) -96.2212 estimate D2E/DX2 ! ! D9 D(10,1,2,5) 48.3361 estimate D2E/DX2 ! ! D10 D(10,1,2,6) -115.9493 estimate D2E/DX2 ! ! D11 D(10,1,2,13) -0.0251 estimate D2E/DX2 ! ! D12 D(10,1,2,16) -19.5998 estimate D2E/DX2 ! ! D13 D(11,1,2,5) 71.1166 estimate D2E/DX2 ! ! D14 D(11,1,2,6) -93.1687 estimate D2E/DX2 ! ! D15 D(11,1,2,13) 22.7555 estimate D2E/DX2 ! ! D16 D(11,1,2,16) 3.1807 estimate D2E/DX2 ! ! D17 D(2,1,10,5) -23.6774 estimate D2E/DX2 ! ! D18 D(2,1,10,8) -49.7305 estimate D2E/DX2 ! ! D19 D(2,1,10,13) 0.0507 estimate D2E/DX2 ! ! D20 D(2,1,10,14) -123.1318 estimate D2E/DX2 ! ! D21 D(3,1,10,5) -146.3734 estimate D2E/DX2 ! ! D22 D(3,1,10,8) -172.4265 estimate D2E/DX2 ! ! D23 D(3,1,10,13) -122.6452 estimate D2E/DX2 ! ! D24 D(3,1,10,14) 114.1723 estimate D2E/DX2 ! ! D25 D(11,1,10,5) -177.3764 estimate D2E/DX2 ! ! D26 D(11,1,10,8) 156.5705 estimate D2E/DX2 ! ! D27 D(11,1,10,13) -153.6482 estimate D2E/DX2 ! ! D28 D(11,1,10,14) 83.1693 estimate D2E/DX2 ! ! D29 D(12,1,10,5) -119.239 estimate D2E/DX2 ! ! D30 D(12,1,10,8) -145.2921 estimate D2E/DX2 ! ! D31 D(12,1,10,13) -95.5109 estimate D2E/DX2 ! ! D32 D(12,1,10,14) 141.3066 estimate D2E/DX2 ! ! D33 D(1,2,5,7) -178.5267 estimate D2E/DX2 ! ! D34 D(1,2,5,8) 27.86 estimate D2E/DX2 ! ! D35 D(1,2,5,10) -48.2877 estimate D2E/DX2 ! ! D36 D(1,2,5,15) -70.9844 estimate D2E/DX2 ! ! D37 D(6,2,5,7) -14.2479 estimate D2E/DX2 ! ! D38 D(6,2,5,8) -167.8612 estimate D2E/DX2 ! ! D39 D(6,2,5,10) 115.9911 estimate D2E/DX2 ! ! D40 D(6,2,5,15) 93.2944 estimate D2E/DX2 ! ! D41 D(9,2,5,7) -130.257 estimate D2E/DX2 ! ! D42 D(9,2,5,8) 76.1297 estimate D2E/DX2 ! ! D43 D(9,2,5,10) -0.0181 estimate D2E/DX2 ! ! D44 D(9,2,5,15) -22.7147 estimate D2E/DX2 ! ! D45 D(12,2,5,7) -110.6408 estimate D2E/DX2 ! ! D46 D(12,2,5,8) 95.7459 estimate D2E/DX2 ! ! D47 D(12,2,5,10) 19.5981 estimate D2E/DX2 ! ! D48 D(12,2,5,15) -3.0985 estimate D2E/DX2 ! ! D49 D(5,2,9,3) -153.6563 estimate D2E/DX2 ! ! D50 D(5,2,9,4) -95.5278 estimate D2E/DX2 ! ! D51 D(5,2,9,10) 0.0364 estimate D2E/DX2 ! ! D52 D(5,2,9,11) -122.6565 estimate D2E/DX2 ! ! D53 D(6,2,9,3) 83.1677 estimate D2E/DX2 ! ! D54 D(6,2,9,4) 141.2962 estimate D2E/DX2 ! ! D55 D(6,2,9,10) -123.1396 estimate D2E/DX2 ! ! D56 D(6,2,9,11) 114.1675 estimate D2E/DX2 ! ! D57 D(13,2,9,3) -177.3779 estimate D2E/DX2 ! ! D58 D(13,2,9,4) -119.2494 estimate D2E/DX2 ! ! D59 D(13,2,9,10) -23.6852 estimate D2E/DX2 ! ! D60 D(13,2,9,11) -146.3781 estimate D2E/DX2 ! ! D61 D(16,2,9,3) 156.5713 estimate D2E/DX2 ! ! D62 D(16,2,9,4) -145.3002 estimate D2E/DX2 ! ! D63 D(16,2,9,10) -49.736 estimate D2E/DX2 ! ! D64 D(16,2,9,11) -172.4289 estimate D2E/DX2 ! ! D65 D(9,2,12,1) -54.0999 estimate D2E/DX2 ! ! D66 D(1,2,13,7) 153.7598 estimate D2E/DX2 ! ! D67 D(1,2,13,8) 95.5703 estimate D2E/DX2 ! ! D68 D(1,2,13,10) 0.0506 estimate D2E/DX2 ! ! D69 D(1,2,13,15) 122.7295 estimate D2E/DX2 ! ! D70 D(6,2,13,7) -83.1863 estimate D2E/DX2 ! ! D71 D(6,2,13,8) -141.3758 estimate D2E/DX2 ! ! D72 D(6,2,13,10) 123.1045 estimate D2E/DX2 ! ! D73 D(6,2,13,15) -114.2166 estimate D2E/DX2 ! ! D74 D(9,2,13,7) 177.4503 estimate D2E/DX2 ! ! D75 D(9,2,13,8) 119.2608 estimate D2E/DX2 ! ! D76 D(9,2,13,10) 23.7411 estimate D2E/DX2 ! ! D77 D(9,2,13,15) 146.42 estimate D2E/DX2 ! ! D78 D(12,2,13,7) -156.473 estimate D2E/DX2 ! ! D79 D(12,2,13,8) 145.3376 estimate D2E/DX2 ! ! D80 D(12,2,13,10) 49.8179 estimate D2E/DX2 ! ! D81 D(12,2,13,15) 172.4968 estimate D2E/DX2 ! ! D82 D(1,4,9,10) -115.7075 estimate D2E/DX2 ! ! D83 D(2,5,10,1) 23.7327 estimate D2E/DX2 ! ! D84 D(2,5,10,4) 49.8078 estimate D2E/DX2 ! ! D85 D(2,5,10,9) 0.0364 estimate D2E/DX2 ! ! D86 D(2,5,10,14) 123.0643 estimate D2E/DX2 ! ! D87 D(7,5,10,1) 146.4319 estimate D2E/DX2 ! ! D88 D(7,5,10,4) 172.5069 estimate D2E/DX2 ! ! D89 D(7,5,10,9) 122.7355 estimate D2E/DX2 ! ! D90 D(7,5,10,14) -114.2365 estimate D2E/DX2 ! ! D91 D(15,5,10,1) 177.451 estimate D2E/DX2 ! ! D92 D(15,5,10,4) -156.474 estimate D2E/DX2 ! ! D93 D(15,5,10,9) 153.7546 estimate D2E/DX2 ! ! D94 D(15,5,10,14) -83.2174 estimate D2E/DX2 ! ! D95 D(16,5,10,1) 119.2736 estimate D2E/DX2 ! ! D96 D(16,5,10,4) 145.3487 estimate D2E/DX2 ! ! D97 D(16,5,10,9) 95.5773 estimate D2E/DX2 ! ! D98 D(16,5,10,14) -141.3948 estimate D2E/DX2 ! ! D99 D(13,5,16,2) -115.6136 estimate D2E/DX2 ! ! D100 D(5,8,10,13) -54.3744 estimate D2E/DX2 ! ! D101 D(2,9,10,5) -0.018 estimate D2E/DX2 ! ! D102 D(2,9,10,8) -19.5939 estimate D2E/DX2 ! ! D103 D(2,9,10,13) 48.3608 estimate D2E/DX2 ! ! D104 D(2,9,10,14) -115.909 estimate D2E/DX2 ! ! D105 D(3,9,10,5) 22.7644 estimate D2E/DX2 ! ! D106 D(3,9,10,8) 3.1885 estimate D2E/DX2 ! ! D107 D(3,9,10,13) 71.1433 estimate D2E/DX2 ! ! D108 D(3,9,10,14) -93.1265 estimate D2E/DX2 ! ! D109 D(11,9,10,5) 130.5414 estimate D2E/DX2 ! ! D110 D(11,9,10,8) 110.9655 estimate D2E/DX2 ! ! D111 D(11,9,10,13) 178.9203 estimate D2E/DX2 ! ! D112 D(11,9,10,14) 14.6505 estimate D2E/DX2 ! ! D113 D(12,9,10,5) -76.6106 estimate D2E/DX2 ! ! D114 D(12,9,10,8) -96.1865 estimate D2E/DX2 ! ! D115 D(12,9,10,13) -28.2318 estimate D2E/DX2 ! ! D116 D(12,9,10,14) 167.4984 estimate D2E/DX2 ! ! D117 D(1,10,13,2) -0.0251 estimate D2E/DX2 ! ! D118 D(1,10,13,7) -22.7233 estimate D2E/DX2 ! ! D119 D(1,10,13,15) -130.2494 estimate D2E/DX2 ! ! D120 D(1,10,13,16) 76.1913 estimate D2E/DX2 ! ! D121 D(4,10,13,2) 19.5913 estimate D2E/DX2 ! ! D122 D(4,10,13,7) -3.1068 estimate D2E/DX2 ! ! D123 D(4,10,13,15) -110.633 estimate D2E/DX2 ! ! D124 D(4,10,13,16) 95.8078 estimate D2E/DX2 ! ! D125 D(9,10,13,2) -48.3064 estimate D2E/DX2 ! ! D126 D(9,10,13,7) -71.0045 estimate D2E/DX2 ! ! D127 D(9,10,13,15) -178.5307 estimate D2E/DX2 ! ! D128 D(9,10,13,16) 27.9101 estimate D2E/DX2 ! ! D129 D(14,10,13,2) 115.9526 estimate D2E/DX2 ! ! D130 D(14,10,13,7) 93.2545 estimate D2E/DX2 ! ! D131 D(14,10,13,15) -14.2717 estimate D2E/DX2 ! ! D132 D(14,10,13,16) -167.8309 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 -1.068600 -1.207525 -0.253852 2 6 0 -1.440160 0.001696 0.304614 3 1 0 -1.359704 -2.128178 0.217090 4 1 0 -0.896982 -1.274314 -1.310930 5 6 0 -1.070469 1.208372 -0.253483 6 1 0 -1.803815 0.001452 1.317284 7 1 0 -1.355910 2.130043 0.218763 8 1 0 -0.891707 1.275625 -1.309184 9 6 0 1.066755 -1.209001 0.253966 10 6 0 1.440025 -0.000412 -0.304695 11 1 0 1.356069 -2.130175 -0.217021 12 1 0 0.894561 -1.275428 1.310959 13 6 0 1.072470 1.206877 0.253484 14 1 0 1.803015 -0.001550 -1.317607 15 1 0 1.359306 2.128034 -0.218960 16 1 0 0.895044 1.274444 1.309398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382808 0.000000 3 H 1.074304 2.133189 0.000000 4 H 1.073000 2.129138 1.810536 0.000000 5 C 2.415898 1.379932 3.381961 2.704075 0.000000 6 H 2.114388 1.075986 2.437824 3.058993 2.112289 7 H 3.383087 2.131744 4.258223 3.760349 1.074230 8 H 2.703896 2.127919 3.759576 2.549945 1.072839 9 C 2.194908 2.784417 2.594985 2.511858 3.266332 10 C 2.784405 2.943931 3.555015 2.845512 2.786819 11 H 2.594545 3.554698 2.750251 2.646768 4.127386 12 H 2.511422 2.845118 2.646779 3.175520 3.532432 13 C 3.266636 2.787182 4.127879 3.533050 2.202090 14 H 3.291220 3.626265 4.108605 2.984956 3.294416 15 H 4.125761 3.554216 5.069368 4.226016 2.598225 16 H 3.529847 2.843002 4.225502 4.071075 2.512012 6 7 8 9 10 6 H 0.000000 7 H 2.436856 0.000000 8 H 3.058398 1.811115 0.000000 9 C 3.291810 4.125502 3.528793 0.000000 10 C 3.626751 3.553886 2.841521 1.382795 0.000000 11 H 4.108868 5.068945 4.224310 1.074287 2.133220 12 H 2.985246 4.225487 4.069861 1.072985 2.129210 13 C 3.295108 2.598167 2.510906 2.415886 1.379931 14 H 4.466753 4.108884 2.982075 2.114205 1.075989 15 H 4.109469 2.750273 2.642394 3.383054 2.131701 16 H 2.984026 2.643546 3.170088 2.703872 2.127806 11 12 13 14 15 11 H 0.000000 12 H 1.810609 0.000000 13 C 3.381970 2.704023 0.000000 14 H 2.437642 3.058989 2.112420 0.000000 15 H 4.258211 3.760345 1.074248 2.437013 0.000000 16 H 3.759512 2.549872 1.072847 3.058386 1.811087 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 -1.068600 1.207525 0.253852 2 6 0 -1.440160 -0.001696 -0.304614 3 1 0 -1.359704 2.128178 -0.217090 4 1 0 -0.896982 1.274314 1.310930 5 6 0 -1.070469 -1.208372 0.253483 6 1 0 -1.803815 -0.001452 -1.317284 7 1 0 -1.355910 -2.130043 -0.218763 8 1 0 -0.891707 -1.275625 1.309184 9 6 0 1.066755 1.209001 -0.253966 10 6 0 1.440025 0.000412 0.304695 11 1 0 1.356069 2.130175 0.217021 12 1 0 0.894561 1.275428 -1.310959 13 6 0 1.072470 -1.206877 -0.253484 14 1 0 1.803015 0.001550 1.317607 15 1 0 1.359306 -2.128034 0.218960 16 1 0 0.895044 -1.274444 -1.309398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621184 3.6668450 2.3313254 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 227.7559682766 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) = -231.615256085 A.U. after 12 cycles Convg = 0.3462D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.16981 -11.16976 -11.16918 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08965 -1.03941 -0.94016 -0.87939 Alpha occ. eigenvalues -- -0.75815 -0.74721 -0.65314 -0.63687 -0.60336 Alpha occ. eigenvalues -- -0.57879 -0.52960 -0.51239 -0.50423 -0.49625 Alpha occ. eigenvalues -- -0.47976 -0.30257 -0.30086 Alpha virt. eigenvalues -- 0.15843 0.16875 0.28180 0.28803 0.31313 Alpha virt. eigenvalues -- 0.31983 0.32722 0.32984 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38742 0.38751 0.41748 0.53943 0.53997 Alpha virt. eigenvalues -- 0.58230 0.58622 0.87541 0.88079 0.88586 Alpha virt. eigenvalues -- 0.93210 0.98199 0.99637 1.06238 1.07160 Alpha virt. eigenvalues -- 1.07221 1.08360 1.11668 1.13228 1.18339 Alpha virt. eigenvalues -- 1.24322 1.30009 1.30322 1.31634 1.33875 Alpha virt. eigenvalues -- 1.34738 1.38114 1.40397 1.41096 1.43300 Alpha virt. eigenvalues -- 1.46198 1.51034 1.60786 1.64819 1.65609 Alpha virt. eigenvalues -- 1.75802 1.86422 1.97285 2.23432 2.26221 Alpha virt. eigenvalues -- 2.66325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304508 0.438885 0.389580 0.396918 -0.106065 -0.040836 2 C 0.438885 5.272974 -0.046027 -0.051639 0.443668 0.405903 3 H 0.389580 -0.046027 0.471192 -0.023650 0.003074 -0.002142 4 H 0.396918 -0.051639 -0.023650 0.470085 0.000601 0.002194 5 C -0.106065 0.443668 0.003074 0.000601 5.304663 -0.040985 6 H -0.040836 0.405903 -0.002142 0.002194 -0.040985 0.464251 7 H 0.003061 -0.046168 -0.000058 -0.000016 0.389814 -0.002141 8 H 0.000572 -0.051680 -0.000016 0.001813 0.397297 0.002198 9 C 0.099768 -0.036676 -0.006768 -0.012016 -0.016870 0.000142 10 C -0.036673 -0.038563 0.000520 -0.003730 -0.036213 0.000026 11 H -0.006779 0.000520 -0.000044 -0.000244 0.000125 -0.000008 12 H -0.012026 -0.003728 -0.000243 0.000528 0.000326 0.000265 13 C -0.016864 -0.036160 0.000125 0.000324 0.093031 0.000123 14 H 0.000140 0.000026 -0.000007 0.000266 0.000125 0.000003 15 H 0.000123 0.000510 0.000000 -0.000005 -0.006435 -0.000007 16 H 0.000322 -0.003786 -0.000005 0.000002 -0.011791 0.000267 7 8 9 10 11 12 1 C 0.003061 0.000572 0.099768 -0.036673 -0.006779 -0.012026 2 C -0.046168 -0.051680 -0.036676 -0.038563 0.000520 -0.003728 3 H -0.000058 -0.000016 -0.006768 0.000520 -0.000044 -0.000243 4 H -0.000016 0.001813 -0.012016 -0.003730 -0.000244 0.000528 5 C 0.389814 0.397297 -0.016870 -0.036213 0.000125 0.000326 6 H -0.002141 0.002198 0.000142 0.000026 -0.000008 0.000265 7 H 0.470724 -0.023601 0.000123 0.000511 0.000000 -0.000005 8 H -0.023601 0.469434 0.000323 -0.003803 -0.000005 0.000002 9 C 0.000123 0.000323 5.304501 0.438906 0.389585 0.396912 10 C 0.000511 -0.003803 0.438906 5.273015 -0.046023 -0.051624 11 H 0.000000 -0.000005 0.389585 -0.046023 0.471138 -0.023633 12 H -0.000005 0.000002 0.396912 -0.051624 -0.023633 0.470036 13 C -0.006430 -0.011838 -0.106075 0.443653 0.003072 0.000607 14 H -0.000007 0.000268 -0.040871 0.405903 -0.002139 0.002194 15 H -0.000052 -0.000252 0.003063 -0.046178 -0.000058 -0.000017 16 H -0.000251 0.000526 0.000562 -0.051693 -0.000016 0.001814 13 14 15 16 1 C -0.016864 0.000140 0.000123 0.000322 2 C -0.036160 0.000026 0.000510 -0.003786 3 H 0.000125 -0.000007 0.000000 -0.000005 4 H 0.000324 0.000266 -0.000005 0.000002 5 C 0.093031 0.000125 -0.006435 -0.011791 6 H 0.000123 0.000003 -0.000007 0.000267 7 H -0.006430 -0.000007 -0.000052 -0.000251 8 H -0.011838 0.000268 -0.000252 0.000526 9 C -0.106075 -0.040871 0.003063 0.000562 10 C 0.443653 0.405903 -0.046178 -0.051693 11 H 0.003072 -0.002139 -0.000058 -0.000016 12 H 0.000607 0.002194 -0.000017 0.001814 13 C 5.304684 -0.040963 0.389808 0.397289 14 H -0.040963 0.464277 -0.002144 0.002198 15 H 0.389808 -0.002144 0.470773 -0.023610 16 H 0.397289 0.002198 -0.023610 0.469442 Mulliken atomic charges: 1 1 C -0.414633 2 C -0.248060 3 H 0.214470 4 H 0.218569 5 C -0.414365 6 H 0.210746 7 H 0.214497 8 H 0.218762 9 C -0.414611 10 C -0.248034 11 H 0.214508 12 H 0.218592 13 C -0.414384 14 H 0.210730 15 H 0.214481 16 H 0.218732 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C -0.037314 5 C 0.018895 9 C 0.018489 10 C -0.037304 13 C 0.018828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.4237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9792 YY= -35.6222 ZZ= -36.6110 XY= -0.0079 XZ= 1.9066 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1153 ZZ= 2.1265 XY= -0.0079 XZ= 1.9066 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= -0.0638 ZZZ= 0.0001 XYY= 0.0002 XXY= 0.0696 XXZ= -0.0051 XZZ= 0.0020 YZZ= -0.0073 YYZ= 0.0006 XYZ= -0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.5719 YYYY= -307.7531 ZZZZ= -87.0861 XXXY= -0.0564 XXXZ= 13.5627 YYYX= -0.0174 YYYZ= 0.0111 ZZZX= 2.5971 ZZZY= 0.0052 XXYY= -116.3585 XXZZ= -78.7057 YYZZ= -68.7620 XXYZ= 0.0104 YYXZ= 4.1292 ZZXY= -0.0062 N-N= 2.277559682766D+02 E-N=-9.937854169205D+02 KE= 2.311167741176D+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 0.011873831 0.000009715 0.002821759 2 6 0.000027344 0.000024660 0.000005754 3 1 0.000031392 -0.000000773 0.000012160 4 1 0.000027363 -0.000005668 0.000009676 5 6 0.009934169 -0.000006295 0.002338409 6 1 -0.000006931 -0.000013557 -0.000000657 7 1 -0.000001562 0.000005610 -0.000002142 8 1 -0.000036292 0.000000854 -0.000005491 9 6 -0.011952344 0.000014680 -0.002844916 10 6 -0.000029724 -0.000034854 -0.000010146 11 1 -0.000004399 -0.000005262 -0.000001071 12 1 0.000022720 -0.000007484 0.000005147 13 6 -0.009855352 -0.000003607 -0.002330604 14 1 0.000023664 0.000017307 0.000007035 15 1 -0.000019471 0.000000038 -0.000000681 16 1 -0.000034409 0.000004637 -0.000004232 ------------------------------------------------------------------- Cartesian Forces: Max 0.011952344 RMS 0.003248809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002524780 RMS 0.000460878 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028416 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068327 -1.207571 -0.253824 2 6 0 -1.440095 0.001734 0.304643 3 1 0 -1.359584 -2.128314 0.217159 4 1 0 -0.896856 -1.274382 -1.311006 5 6 0 -1.070467 1.208434 -0.253486 6 1 0 -1.803755 0.001484 1.317311 7 1 0 -1.355928 2.130103 0.218751 8 1 0 -0.891716 1.275683 -1.309203 9 6 0 1.066481 -1.209039 0.253942 10 6 0 1.439961 -0.000373 -0.304724 11 1 0 1.355951 -2.130306 -0.217088 12 1 0 0.894427 -1.275511 1.311035 13 6 0 1.072469 1.206941 0.253486 14 1 0 1.802957 -0.001517 -1.317633 15 1 0 1.359324 2.128095 -0.218950 16 1 0 0.895055 1.274501 1.309415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382937 0.000000 3 H 1.074441 2.133363 0.000000 4 H 1.073080 2.129296 1.810693 0.000000 5 C 2.416006 1.379949 3.382157 2.704231 0.000000 6 H 2.114506 1.075986 2.437962 3.059143 2.112308 7 H 3.383210 2.131764 4.258418 3.760508 1.074229 8 H 2.703990 2.127948 3.759770 2.550070 1.072852 9 C 2.194365 2.784146 2.594651 2.511578 3.266222 10 C 2.784139 2.943817 3.554990 2.845421 2.786770 11 H 2.594208 3.554668 2.750038 2.646583 4.127470 12 H 2.511136 2.845026 2.646584 3.175499 3.532494 13 C 3.266533 2.787135 4.127969 3.533106 2.202089 14 H 3.290977 3.626179 4.108591 2.984832 3.294382 15 H 4.125697 3.554196 5.069484 4.226084 2.598240 16 H 3.529768 2.842961 4.225585 4.071161 2.512031 6 7 8 9 10 6 H 0.000000 7 H 2.436883 0.000000 8 H 3.058426 1.811123 0.000000 9 C 3.291562 4.125431 3.528711 0.000000 10 C 3.626665 3.553864 2.841481 1.382921 0.000000 11 H 4.108850 5.069055 4.224391 1.074427 2.133390 12 H 2.985120 4.225564 4.069956 1.073064 2.129380 13 C 3.295075 2.598181 2.510925 2.415988 1.379948 14 H 4.466689 4.108873 2.982042 2.114322 1.075989 15 H 4.109458 2.750306 2.642431 3.383171 2.131721 16 H 2.983992 2.643583 3.170128 2.703956 2.127832 11 12 13 14 15 11 H 0.000000 12 H 1.810756 0.000000 13 C 3.382162 2.704196 0.000000 14 H 2.437777 3.059147 2.112439 0.000000 15 H 4.258402 3.760520 1.074246 2.437039 0.000000 16 H 3.759699 2.550012 1.072859 3.058412 1.811096 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 -1.068340 1.207573 0.253824 2 6 0 -1.440095 -0.001736 -0.304642 3 1 0 -1.359606 2.128313 -0.217159 4 1 0 -0.896869 1.274386 1.311007 5 6 0 -1.070455 -1.208432 0.253486 6 1 0 -1.803755 -0.001490 -1.317311 7 1 0 -1.355907 -2.130104 -0.218750 8 1 0 -0.891704 -1.275679 1.309203 9 6 0 1.066469 1.209063 -0.253942 10 6 0 1.439961 0.000400 0.304724 11 1 0 1.355929 2.130332 0.217088 12 1 0 0.894414 1.275533 -1.311035 13 6 0 1.072481 -1.206917 -0.253485 14 1 0 1.802957 0.001548 1.317633 15 1 0 1.359346 -2.128068 0.218951 16 1 0 0.895068 -1.274479 -1.309415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617357 3.6673538 2.3314501 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 227.7551352634 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) = -231.615268680 A.U. after 8 cycles Convg = 0.4213D-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 0.011893966 -0.000032026 0.002842319 2 6 0.000046300 0.000056384 -0.000046508 3 1 0.000056326 0.000084872 -0.000034487 4 1 0.000008137 -0.000001111 0.000066113 5 6 0.009852712 -0.000081440 0.002346337 6 1 -0.000005228 -0.000016872 -0.000002390 7 1 0.000001717 0.000005633 0.000001989 8 1 -0.000028032 -0.000000385 0.000007329 9 6 -0.011972377 -0.000035690 -0.002867594 10 6 -0.000048657 -0.000000305 0.000042997 11 1 -0.000029588 0.000082001 0.000045671 12 1 0.000042448 -0.000000002 -0.000050543 13 6 -0.009774095 -0.000078793 -0.002338792 14 1 0.000021957 0.000013475 0.000008965 15 1 -0.000022768 0.000000418 -0.000004770 16 1 -0.000042819 0.000003841 -0.000016634 ------------------------------------------------------------------- Cartesian Forces: Max 0.011972377 RMS 0.003242786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002513430 RMS 0.000457795 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028423 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068599 -1.207589 -0.253853 2 6 0 -1.440096 0.001657 0.304643 3 1 0 -1.359723 -2.128238 0.217080 4 1 0 -0.896993 -1.274371 -1.310947 5 6 0 -1.070196 1.208410 -0.253460 6 1 0 -1.803757 0.001419 1.317311 7 1 0 -1.355791 2.130174 0.218830 8 1 0 -0.891573 1.275709 -1.309260 9 6 0 1.066753 -1.209064 0.253970 10 6 0 1.439960 -0.000449 -0.304723 11 1 0 1.356087 -2.130234 -0.217008 12 1 0 0.894570 -1.275485 1.310977 13 6 0 1.072197 1.206923 0.253457 14 1 0 1.802955 -0.001582 -1.317633 15 1 0 1.359185 2.128170 -0.219029 16 1 0 0.894918 1.274513 1.309474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382825 0.000000 3 H 1.074302 2.133209 0.000000 4 H 1.073012 2.129163 1.810545 0.000000 5 C 2.416000 1.380057 3.382078 2.704159 0.000000 6 H 2.114406 1.075986 2.437850 3.059019 2.112406 7 H 3.383278 2.131913 4.258414 3.760536 1.074370 8 H 2.704070 2.128090 3.759752 2.550086 1.072916 9 C 2.194907 2.784368 2.595000 2.511877 3.266223 10 C 2.784357 2.943816 3.554994 2.845472 2.786548 11 H 2.594559 3.554676 2.750284 2.646805 4.127314 12 H 2.511441 2.845077 2.646816 3.175560 3.532350 13 C 3.266534 2.786916 4.127815 3.532971 2.201548 14 H 3.291186 3.626178 4.108594 2.984921 3.294167 15 H 4.125850 3.554190 5.069484 4.226098 2.597891 16 H 3.529904 2.842910 4.225570 4.071162 2.511733 6 7 8 9 10 6 H 0.000000 7 H 2.436992 0.000000 8 H 3.058556 1.811261 0.000000 9 C 3.291776 4.125586 3.528856 0.000000 10 C 3.626664 3.553855 2.841429 1.382812 0.000000 11 H 4.108856 5.069055 4.224387 1.074286 2.133240 12 H 2.985212 4.225567 4.069956 1.072998 2.129238 13 C 3.294865 2.597830 2.510620 2.415993 1.380059 14 H 4.466689 4.108866 2.981950 2.114224 1.075989 15 H 4.109454 2.750059 2.642197 3.383249 2.131874 16 H 2.983902 2.643360 3.170066 2.704028 2.127965 11 12 13 14 15 11 H 0.000000 12 H 1.810617 0.000000 13 C 3.382093 2.704117 0.000000 14 H 2.437669 3.059017 2.112538 0.000000 15 H 4.258406 3.760539 1.074384 2.437151 0.000000 16 H 3.759671 2.549998 1.072925 3.058536 1.811242 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 -1.068612 1.207565 0.253853 2 6 0 -1.440096 -0.001685 -0.304643 3 1 0 -1.359744 2.128211 -0.217080 4 1 0 -0.897006 1.274349 1.310946 5 6 0 -1.070183 -1.208434 0.253459 6 1 0 -1.803756 -0.001451 -1.317311 7 1 0 -1.355769 -2.130200 -0.218830 8 1 0 -0.891560 -1.275731 1.309260 9 6 0 1.066741 1.209062 -0.253970 10 6 0 1.439960 0.000451 0.304723 11 1 0 1.356066 2.130235 0.217008 12 1 0 0.894557 1.275481 -1.310977 13 6 0 1.072210 -1.206925 -0.253457 14 1 0 1.802955 0.001587 1.317633 15 1 0 1.359207 -2.128169 0.219029 16 1 0 0.894931 -1.274517 -1.309474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617357 3.6673553 2.3314507 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 227.7551459297 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) = -231.615266523 A.U. after 7 cycles Convg = 0.8472D-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 0.011792787 0.000084313 0.002829616 2 6 0.000046480 -0.000007652 -0.000048173 3 1 0.000034756 -0.000001107 0.000016281 4 1 0.000035763 -0.000004889 0.000022052 5 6 0.009952780 0.000042022 0.002362786 6 1 -0.000005174 -0.000009638 -0.000002599 7 1 0.000023464 -0.000081250 -0.000048653 8 1 -0.000056145 -0.000006758 0.000048802 9 6 -0.011871118 0.000089217 -0.002852521 10 6 -0.000048773 -0.000064364 0.000042898 11 1 -0.000007756 -0.000005231 -0.000005237 12 1 0.000014474 -0.000006249 -0.000007654 13 6 -0.009874191 0.000036134 -0.002352615 14 1 0.000021912 0.000020687 0.000008759 15 1 -0.000044174 -0.000085172 0.000045725 16 1 -0.000015085 -0.000000063 -0.000059466 ------------------------------------------------------------------- Cartesian Forces: Max 0.011871118 RMS 0.003239978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002502795 RMS 0.000457584 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 --- -0.02330 0.00455 0.01790 0.01863 0.02071 Eigenvalues --- 0.02533 0.03354 0.03813 0.03854 0.03919 Eigenvalues --- 0.04145 0.04219 0.04426 0.04912 0.04929 Eigenvalues --- 0.05010 0.05098 0.05632 0.05878 0.06214 Eigenvalues --- 0.06554 0.06584 0.06712 0.09456 0.10022 Eigenvalues --- 0.10142 0.10422 0.12330 0.25399 0.25468 Eigenvalues --- 0.25755 0.26704 0.27780 0.28258 0.28798 Eigenvalues --- 0.28845 0.32157 0.32777 0.33067 0.33551 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R4 R20 R6 R14 R23 1 -0.31354 0.30998 -0.23829 -0.23788 0.23636 R21 R7 R25 R15 R22 1 0.23589 -0.16472 0.16258 -0.16166 0.15970 RFO step: Lambda0=2.039688668D-05 Lambda=-4.94195338D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.00853469 RMS(Int)= 0.00010989 Iteration 2 RMS(Cart)= 0.00007597 RMS(Int)= 0.00007522 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00066 0.00000 0.00190 0.00179 2.61491 R2 2.03014 0.00063 0.00000 0.00064 0.00060 2.03074 R3 2.02768 0.00042 0.00000 0.00084 0.00085 2.02853 R4 4.14778 -0.00252 0.00000 -0.09711 -0.09711 4.05066 R5 5.26176 -0.00142 0.00000 -0.06832 -0.06827 5.19349 R6 4.90298 -0.00151 0.00000 -0.07012 -0.07010 4.83288 R7 4.74590 -0.00125 0.00000 -0.05726 -0.05727 4.68863 R8 2.60769 0.00056 0.00000 0.00390 0.00378 2.61147 R9 2.03332 0.00000 0.00000 -0.00124 -0.00124 2.03208 R10 5.26179 -0.00145 0.00000 -0.06877 -0.06872 5.19306 R11 5.37649 -0.00057 0.00000 -0.03513 -0.03512 5.34137 R12 5.26701 -0.00125 0.00000 -0.07208 -0.07203 5.19498 R13 5.37249 -0.00055 0.00000 -0.03448 -0.03448 5.33801 R14 4.90381 -0.00150 0.00000 -0.06998 -0.06995 4.83386 R15 4.74672 -0.00123 0.00000 -0.05648 -0.05647 4.69025 R16 5.37724 -0.00059 0.00000 -0.03463 -0.03462 5.34262 R17 2.03000 0.00053 0.00000 0.00068 0.00063 2.03063 R18 2.02737 0.00035 0.00000 0.00085 0.00087 2.02824 R19 5.26632 -0.00127 0.00000 -0.07254 -0.07249 5.19383 R20 4.16135 -0.00209 0.00000 -0.10656 -0.10657 4.05478 R21 4.90993 -0.00122 0.00000 -0.07732 -0.07728 4.83265 R22 4.74702 -0.00100 0.00000 -0.06099 -0.06099 4.68603 R23 4.90982 -0.00123 0.00000 -0.07752 -0.07748 4.83234 R24 5.36970 -0.00053 0.00000 -0.03493 -0.03493 5.33476 R25 4.74492 -0.00100 0.00000 -0.06177 -0.06179 4.68314 R26 2.61310 0.00064 0.00000 0.00167 0.00155 2.61465 R27 2.03011 0.00065 0.00000 0.00067 0.00063 2.03074 R28 2.02765 0.00042 0.00000 0.00087 0.00087 2.02852 R29 2.60769 0.00057 0.00000 0.00413 0.00401 2.61170 R30 2.03333 0.00000 0.00000 -0.00123 -0.00123 2.03210 R31 2.03003 0.00052 0.00000 0.00065 0.00059 2.03063 R32 2.02739 0.00036 0.00000 0.00082 0.00085 2.02823 A1 2.09387 -0.00021 0.00000 -0.00758 -0.00769 2.08618 A2 2.08895 -0.00009 0.00000 -0.00225 -0.00251 2.08644 A3 1.44079 0.00002 0.00000 0.00251 0.00249 1.44327 A4 2.16078 0.00043 0.00000 0.01296 0.01302 2.17380 A5 2.00629 -0.00012 0.00000 -0.00622 -0.00654 1.99975 A6 2.24421 0.00054 0.00000 0.01765 0.01772 2.26193 A7 1.51302 0.00015 0.00000 0.00890 0.00888 1.52190 A8 1.48620 0.00008 0.00000 0.00467 0.00465 1.49086 A9 1.41252 0.00028 0.00000 0.01126 0.01124 1.42376 A10 2.07959 0.00067 0.00000 0.02227 0.02229 2.10188 A11 0.81270 0.00043 0.00000 0.01027 0.01035 0.82305 A12 0.82143 0.00043 0.00000 0.01138 0.01145 0.83288 A13 0.72429 0.00038 0.00000 0.00873 0.00875 0.73304 A14 2.12863 -0.00014 0.00000 -0.00486 -0.00500 2.12363 A15 2.06090 0.00002 0.00000 0.00020 0.00018 2.06107 A16 1.69963 -0.00004 0.00000 -0.00201 -0.00198 1.69766 A17 1.88968 -0.00003 0.00000 -0.00247 -0.00252 1.88716 A18 2.06165 0.00004 0.00000 -0.00018 -0.00020 2.06146 A19 1.70284 0.00004 0.00000 -0.00429 -0.00426 1.69858 A20 1.89202 0.00007 0.00000 -0.00443 -0.00447 1.88756 A21 1.89791 0.00005 0.00000 0.00134 0.00133 1.89924 A22 1.51511 -0.00009 0.00000 -0.00222 -0.00220 1.51291 A23 1.89868 0.00006 0.00000 0.00106 0.00105 1.89974 A24 1.51585 -0.00007 0.00000 -0.00256 -0.00254 1.51331 A25 0.89698 0.00043 0.00000 0.01265 0.01274 0.90973 A26 1.00221 0.00042 0.00000 0.01186 0.01188 1.01409 A27 1.00133 0.00043 0.00000 0.01235 0.01239 1.01372 A28 0.92968 0.00034 0.00000 0.00961 0.00959 0.93927 A29 2.09587 -0.00018 0.00000 -0.00849 -0.00865 2.08722 A30 2.09143 -0.00001 0.00000 -0.00152 -0.00181 2.08963 A31 1.43991 -0.00002 0.00000 0.00378 0.00375 1.44365 A32 2.15877 0.00032 0.00000 0.01540 0.01546 2.17424 A33 2.00764 -0.00014 0.00000 -0.00744 -0.00784 1.99980 A34 2.23903 0.00048 0.00000 0.01909 0.01918 2.25821 A35 1.50972 0.00014 0.00000 0.00930 0.00928 1.51900 A36 1.48251 0.00010 0.00000 0.00519 0.00519 1.48770 A37 1.40510 0.00023 0.00000 0.01211 0.01206 1.41717 A38 2.07168 0.00057 0.00000 0.02431 0.02431 2.09599 A39 0.81115 0.00037 0.00000 0.01145 0.01154 0.82269 A40 0.82027 0.00037 0.00000 0.01224 0.01231 0.83258 A41 0.72380 0.00032 0.00000 0.00967 0.00969 0.73350 A42 0.81263 0.00044 0.00000 0.01036 0.01045 0.82307 A43 0.82135 0.00042 0.00000 0.01118 0.01124 0.83259 A44 1.44078 0.00003 0.00000 0.00271 0.00269 1.44347 A45 2.24373 0.00054 0.00000 0.01768 0.01775 2.26148 A46 0.72413 0.00039 0.00000 0.00882 0.00885 0.73297 A47 2.16067 0.00044 0.00000 0.01322 0.01329 2.17396 A48 1.51262 0.00015 0.00000 0.00882 0.00880 1.52142 A49 1.41214 0.00025 0.00000 0.01055 0.01051 1.42265 A50 1.48580 0.00010 0.00000 0.00495 0.00494 1.49074 A51 2.07904 0.00066 0.00000 0.02172 0.02171 2.10076 A52 2.09397 -0.00022 0.00000 -0.00765 -0.00777 2.08619 A53 2.08911 -0.00002 0.00000 -0.00131 -0.00155 2.08756 A54 2.00647 -0.00017 0.00000 -0.00694 -0.00726 1.99920 A55 0.89705 0.00043 0.00000 0.01265 0.01274 0.90980 A56 1.00252 0.00043 0.00000 0.01221 0.01224 1.01476 A57 1.70311 0.00005 0.00000 -0.00409 -0.00406 1.69905 A58 1.89724 0.00006 0.00000 0.00129 0.00129 1.89852 A59 1.00134 0.00041 0.00000 0.01202 0.01205 1.01339 A60 0.92990 0.00034 0.00000 0.00963 0.00962 0.93952 A61 1.89226 0.00006 0.00000 -0.00457 -0.00462 1.88765 A62 1.51447 -0.00008 0.00000 -0.00221 -0.00219 1.51228 A63 1.69966 -0.00005 0.00000 -0.00220 -0.00217 1.69749 A64 1.89828 0.00006 0.00000 0.00114 0.00113 1.89941 A65 1.88999 -0.00003 0.00000 -0.00230 -0.00234 1.88765 A66 1.51529 -0.00007 0.00000 -0.00254 -0.00252 1.51277 A67 2.12863 -0.00014 0.00000 -0.00485 -0.00500 2.12364 A68 2.06061 0.00004 0.00000 0.00017 0.00016 2.06077 A69 2.06186 0.00002 0.00000 -0.00016 -0.00019 2.06168 A70 0.81110 0.00037 0.00000 0.01136 0.01145 0.82255 A71 0.82038 0.00037 0.00000 0.01246 0.01253 0.83291 A72 1.43966 -0.00003 0.00000 0.00358 0.00355 1.44320 A73 2.23897 0.00048 0.00000 0.01908 0.01918 2.25815 A74 0.72397 0.00031 0.00000 0.00957 0.00959 0.73356 A75 2.15845 0.00031 0.00000 0.01513 0.01519 2.17364 A76 1.50976 0.00014 0.00000 0.00939 0.00938 1.51915 A77 1.40626 0.00024 0.00000 0.01285 0.01283 1.41909 A78 1.48237 0.00009 0.00000 0.00491 0.00490 1.48727 A79 2.07309 0.00057 0.00000 0.02488 0.02490 2.09799 A80 2.09578 -0.00016 0.00000 -0.00841 -0.00856 2.08722 A81 2.09124 -0.00007 0.00000 -0.00253 -0.00285 2.08839 A82 2.00755 -0.00009 0.00000 -0.00666 -0.00705 2.00050 D1 3.12286 0.00016 0.00000 0.00035 0.00033 3.12320 D2 0.25554 0.00053 0.00000 0.02063 0.02059 0.27614 D3 2.27880 0.00058 0.00000 0.02067 0.02063 2.29944 D4 1.93716 0.00043 0.00000 0.01622 0.01618 1.95334 D5 -0.49367 -0.00085 0.00000 -0.03931 -0.03926 -0.53294 D6 2.92219 -0.00048 0.00000 -0.01904 -0.01900 2.90319 D7 -1.33773 -0.00043 0.00000 -0.01900 -0.01896 -1.35670 D8 -1.67938 -0.00057 0.00000 -0.02345 -0.02342 -1.70280 D9 0.84362 -0.00043 0.00000 -0.01999 -0.01998 0.82365 D10 -2.02370 -0.00007 0.00000 0.00028 0.00028 -2.02341 D11 -0.00044 -0.00002 0.00000 0.00032 0.00032 -0.00011 D12 -0.34208 -0.00016 0.00000 -0.00413 -0.00413 -0.34621 D13 1.24122 -0.00023 0.00000 -0.01651 -0.01648 1.22474 D14 -1.62610 0.00013 0.00000 0.00376 0.00378 -1.62232 D15 0.39716 0.00018 0.00000 0.00380 0.00383 0.40098 D16 0.05551 0.00004 0.00000 -0.00065 -0.00063 0.05488 D17 -0.41325 0.00008 0.00000 0.00421 0.00426 -0.40899 D18 -0.86796 0.00006 0.00000 0.00337 0.00343 -0.86453 D19 0.00088 0.00003 0.00000 -0.00066 -0.00066 0.00023 D20 -2.14905 -0.00004 0.00000 0.00104 0.00106 -2.14800 D21 -2.55470 0.00014 0.00000 0.00580 0.00587 -2.54883 D22 -3.00941 0.00012 0.00000 0.00496 0.00504 -3.00437 D23 -2.14056 0.00009 0.00000 0.00093 0.00095 -2.13961 D24 1.99268 0.00002 0.00000 0.00263 0.00266 1.99535 D25 -3.09580 -0.00003 0.00000 -0.00079 -0.00077 -3.09657 D26 2.73267 -0.00005 0.00000 -0.00163 -0.00160 2.73107 D27 -2.68167 -0.00008 0.00000 -0.00566 -0.00569 -2.68736 D28 1.45158 -0.00015 0.00000 -0.00396 -0.00398 1.44760 D29 -2.08111 0.00007 0.00000 0.00070 0.00073 -2.08039 D30 -2.53583 0.00005 0.00000 -0.00013 -0.00010 -2.53593 D31 -1.66698 0.00002 0.00000 -0.00416 -0.00419 -1.67117 D32 2.46627 -0.00005 0.00000 -0.00246 -0.00248 2.46379 D33 -3.11588 -0.00005 0.00000 -0.00337 -0.00333 -3.11920 D34 0.48625 0.00079 0.00000 0.04139 0.04135 0.52760 D35 -0.84278 0.00046 0.00000 0.01926 0.01926 -0.82352 D36 -1.23891 0.00026 0.00000 0.01526 0.01521 -1.22370 D37 -0.24867 -0.00042 0.00000 -0.02359 -0.02354 -0.27221 D38 -2.92973 0.00042 0.00000 0.02116 0.02114 -2.90859 D39 2.02443 0.00009 0.00000 -0.00096 -0.00095 2.02347 D40 1.62829 -0.00011 0.00000 -0.00497 -0.00500 1.62330 D41 -2.27341 -0.00052 0.00000 -0.02230 -0.02226 -2.29567 D42 1.32871 0.00032 0.00000 0.02245 0.02242 1.35114 D43 -0.00032 -0.00002 0.00000 0.00032 0.00033 0.00001 D44 -0.39645 -0.00021 0.00000 -0.00368 -0.00372 -0.40017 D45 -1.93105 -0.00037 0.00000 -0.01831 -0.01825 -1.94930 D46 1.67108 0.00047 0.00000 0.02645 0.02643 1.69751 D47 0.34205 0.00014 0.00000 0.00432 0.00433 0.34638 D48 -0.05408 -0.00006 0.00000 0.00032 0.00028 -0.05380 D49 -2.68181 -0.00007 0.00000 -0.00567 -0.00570 -2.68751 D50 -1.66727 0.00005 0.00000 -0.00398 -0.00400 -1.67128 D51 0.00064 0.00003 0.00000 -0.00066 -0.00066 -0.00002 D52 -2.14076 0.00010 0.00000 0.00086 0.00088 -2.13988 D53 1.45155 -0.00015 0.00000 -0.00387 -0.00389 1.44766 D54 2.46608 -0.00003 0.00000 -0.00218 -0.00219 2.46389 D55 -2.14919 -0.00005 0.00000 0.00114 0.00115 -2.14804 D56 1.99260 0.00002 0.00000 0.00267 0.00269 1.99529 D57 -3.09583 -0.00002 0.00000 -0.00083 -0.00081 -3.09664 D58 -2.08130 0.00009 0.00000 0.00086 0.00089 -2.08041 D59 -0.41339 0.00008 0.00000 0.00418 0.00423 -0.40916 D60 -2.55478 0.00015 0.00000 0.00570 0.00577 -2.54901 D61 2.73268 -0.00005 0.00000 -0.00179 -0.00176 2.73092 D62 -2.53597 0.00006 0.00000 -0.00009 -0.00006 -2.53603 D63 -0.86806 0.00005 0.00000 0.00322 0.00328 -0.86478 D64 -3.00945 0.00012 0.00000 0.00475 0.00482 -3.00463 D65 -0.94422 0.00036 0.00000 0.01022 0.01038 -0.93384 D66 2.68361 0.00009 0.00000 0.00504 0.00507 2.68868 D67 1.66802 0.00002 0.00000 0.00347 0.00349 1.67151 D68 0.00088 0.00003 0.00000 -0.00066 -0.00066 0.00023 D69 2.14203 -0.00004 0.00000 -0.00203 -0.00206 2.13998 D70 -1.45188 0.00011 0.00000 0.00468 0.00469 -1.44718 D71 -2.46747 0.00004 0.00000 0.00310 0.00312 -2.46435 D72 2.14858 0.00005 0.00000 -0.00102 -0.00103 2.14755 D73 -1.99346 -0.00002 0.00000 -0.00240 -0.00243 -1.99589 D74 3.09709 -0.00001 0.00000 0.00105 0.00103 3.09812 D75 2.08149 -0.00007 0.00000 -0.00053 -0.00055 2.08095 D76 0.41436 -0.00006 0.00000 -0.00465 -0.00470 0.40966 D77 2.55551 -0.00014 0.00000 -0.00603 -0.00610 2.54941 D78 -2.73097 0.00003 0.00000 0.00164 0.00162 -2.72935 D79 2.53662 -0.00003 0.00000 0.00007 0.00005 2.53666 D80 0.86949 -0.00002 0.00000 -0.00406 -0.00411 0.86538 D81 3.01064 -0.00009 0.00000 -0.00544 -0.00551 3.00513 D82 -2.01948 -0.00008 0.00000 0.00036 0.00030 -2.01917 D83 0.41421 -0.00006 0.00000 -0.00463 -0.00467 0.40954 D84 0.86931 -0.00001 0.00000 -0.00393 -0.00397 0.86534 D85 0.00063 0.00003 0.00000 -0.00066 -0.00066 -0.00002 D86 2.14788 0.00007 0.00000 -0.00112 -0.00112 2.14675 D87 2.55572 -0.00014 0.00000 -0.00593 -0.00600 2.54972 D88 3.01081 -0.00009 0.00000 -0.00523 -0.00529 3.00552 D89 2.14214 -0.00005 0.00000 -0.00196 -0.00199 2.14015 D90 -1.99380 -0.00001 0.00000 -0.00242 -0.00245 -1.99625 D91 3.09710 -0.00001 0.00000 0.00109 0.00106 3.09817 D92 -2.73099 0.00004 0.00000 0.00179 0.00177 -2.72922 D93 2.68352 0.00008 0.00000 0.00505 0.00508 2.68860 D94 -1.45242 0.00012 0.00000 0.00460 0.00461 -1.44781 D95 2.08172 -0.00009 0.00000 -0.00071 -0.00073 2.08099 D96 2.53681 -0.00004 0.00000 -0.00001 -0.00003 2.53679 D97 1.66814 0.00000 0.00000 0.00326 0.00328 1.67142 D98 -2.46780 0.00004 0.00000 0.00280 0.00282 -2.46499 D99 -2.01784 -0.00005 0.00000 -0.00003 -0.00010 -2.01794 D100 -0.94901 0.00030 0.00000 0.01177 0.01196 -0.93705 D101 -0.00031 -0.00002 0.00000 0.00032 0.00033 0.00001 D102 -0.34198 -0.00015 0.00000 -0.00397 -0.00397 -0.34595 D103 0.84406 -0.00043 0.00000 -0.01992 -0.01991 0.82415 D104 -2.02299 -0.00006 0.00000 0.00033 0.00033 -2.02267 D105 0.39731 0.00020 0.00000 0.00391 0.00394 0.40125 D106 0.05565 0.00006 0.00000 -0.00039 -0.00036 0.05529 D107 1.24168 -0.00022 0.00000 -0.01634 -0.01630 1.22539 D108 -1.62536 0.00015 0.00000 0.00391 0.00394 -1.62143 D109 2.27838 0.00058 0.00000 0.02080 0.02077 2.29914 D110 1.93671 0.00045 0.00000 0.01651 0.01647 1.95318 D111 3.12275 0.00017 0.00000 0.00056 0.00053 3.12328 D112 0.25570 0.00053 0.00000 0.02080 0.02077 0.27647 D113 -1.33711 -0.00044 0.00000 -0.01881 -0.01879 -1.35590 D114 -1.67877 -0.00057 0.00000 -0.02311 -0.02309 -1.70186 D115 -0.49274 -0.00086 0.00000 -0.03906 -0.03902 -0.53176 D116 2.92340 -0.00049 0.00000 -0.01881 -0.01879 2.90461 D117 -0.00044 -0.00002 0.00000 0.00032 0.00033 -0.00011 D118 -0.39660 -0.00020 0.00000 -0.00358 -0.00361 -0.40021 D119 -2.27328 -0.00052 0.00000 -0.02220 -0.02215 -2.29543 D120 1.32979 0.00030 0.00000 0.02263 0.02258 1.35237 D121 0.34193 0.00015 0.00000 0.00447 0.00448 0.34641 D122 -0.05422 -0.00003 0.00000 0.00057 0.00054 -0.05368 D123 -1.93091 -0.00035 0.00000 -0.01805 -0.01800 -1.94891 D124 1.67216 0.00047 0.00000 0.02677 0.02674 1.69890 D125 -0.84311 0.00046 0.00000 0.01933 0.01932 -0.82379 D126 -1.23926 0.00028 0.00000 0.01542 0.01538 -1.22388 D127 -3.11595 -0.00004 0.00000 -0.00319 -0.00316 -3.11910 D128 0.48712 0.00078 0.00000 0.04163 0.04158 0.52870 D129 2.02375 0.00010 0.00000 -0.00089 -0.00087 2.02288 D130 1.62760 -0.00009 0.00000 -0.00479 -0.00481 1.62279 D131 -0.24909 -0.00041 0.00000 -0.02340 -0.02335 -0.27244 D132 -2.92920 0.00041 0.00000 0.02142 0.02139 -2.90782 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.053134 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.017169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043037 -1.207290 -0.250293 2 6 0 -1.425726 0.001311 0.304327 3 1 0 -1.346678 -2.125150 0.218902 4 1 0 -0.887554 -1.277748 -1.310083 5 6 0 -1.042351 1.207818 -0.249841 6 1 0 -1.790016 0.001399 1.316071 7 1 0 -1.341433 2.126576 0.220394 8 1 0 -0.881236 1.279947 -1.308522 9 6 0 1.041158 -1.208387 0.250509 10 6 0 1.425581 -0.000630 -0.304408 11 1 0 1.343170 -2.126831 -0.218595 12 1 0 0.884626 -1.279301 1.310111 13 6 0 1.044375 1.206709 0.249740 14 1 0 1.789226 -0.001602 -1.316394 15 1 0 1.344712 2.124885 -0.220825 16 1 0 0.885079 1.278257 1.308735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383752 0.000000 3 H 1.074620 2.129644 0.000000 4 H 1.073450 2.128835 1.807396 0.000000 5 C 2.415108 1.381932 3.379498 2.706679 0.000000 6 H 2.114806 1.075330 2.433627 3.057342 2.113416 7 H 3.380126 2.128591 4.251730 3.760025 1.074565 8 H 2.707836 2.129004 3.760897 2.557703 1.073297 9 C 2.143519 2.748051 2.557971 2.481973 3.229459 10 C 2.748278 2.915564 3.531693 2.827190 2.748457 11 H 2.557449 3.531178 2.725195 2.624580 4.100191 12 H 2.481115 2.826534 2.623912 3.163233 3.511759 13 C 3.230281 2.749066 4.101143 3.512539 2.145696 14 H 3.257602 3.600369 4.086622 2.965424 3.258537 15 H 4.099464 3.529968 5.049726 4.212767 2.557328 16 H 3.510861 2.824755 4.213271 4.066152 2.479739 6 7 8 9 10 6 H 0.000000 7 H 2.432717 0.000000 8 H 3.057622 1.807249 0.000000 9 C 3.257998 4.098735 3.509699 0.000000 10 C 3.600837 3.529418 2.823035 1.383615 0.000000 11 H 4.086737 5.048888 4.212132 1.074620 2.129526 12 H 2.965457 4.212223 4.065127 1.073446 2.129390 13 C 3.259387 2.557165 2.478210 2.415099 1.382052 14 H 4.443068 4.085571 2.962060 2.114502 1.075338 15 H 4.086290 2.722141 2.617604 3.380089 2.128695 16 H 2.964212 2.619443 3.157516 2.706954 2.128363 11 12 13 14 15 11 H 0.000000 12 H 1.807073 0.000000 13 C 3.379513 2.707426 0.000000 14 H 2.433253 3.057669 2.113669 0.000000 15 H 4.251716 3.760841 1.074561 2.433066 0.000000 16 H 3.759948 2.557559 1.073296 3.057257 1.807649 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 -1.043366 1.206102 0.254360 2 6 0 -1.426876 -0.002878 -0.298865 3 1 0 -1.349786 2.123662 -0.213610 4 1 0 -0.883901 1.276665 1.313552 5 6 0 -1.040086 -1.209004 0.253755 6 1 0 -1.795038 -0.003298 -1.309207 7 1 0 -1.339979 -2.128056 -0.215390 8 1 0 -0.874841 -1.281022 1.311807 9 6 0 1.038895 1.209468 -0.254418 10 6 0 1.426737 0.002093 0.298947 11 1 0 1.341714 2.128208 0.213584 12 1 0 0.878230 1.280276 -1.313408 13 6 0 1.044709 -1.205624 -0.253813 14 1 0 1.794253 0.003396 1.309533 15 1 0 1.347833 -2.123503 0.215541 16 1 0 0.881436 -1.277280 -1.312194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685748 3.7803600 2.3763251 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 229.0141093195 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) = -231.617219771 A.U. after 11 cycles Convg = 0.3629D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008149129 -0.000137525 0.002333137 2 6 -0.000716239 -0.000282477 -0.000470085 3 1 0.000459172 -0.000308617 0.000140111 4 1 0.000535597 0.000154748 0.000150149 5 6 0.007337284 0.000633881 0.002017334 6 1 -0.000144012 0.000001079 0.000433646 7 1 0.000365309 0.000314785 0.000141550 8 1 0.000295309 -0.000320365 0.000071546 9 6 -0.008258282 -0.000385829 -0.002347609 10 6 0.000721139 -0.000154234 0.000457037 11 1 -0.000431189 -0.000299951 -0.000161694 12 1 -0.000447924 0.000264182 -0.000134404 13 6 -0.007228656 0.000371321 -0.002011633 14 1 0.000158044 0.000021071 -0.000424638 15 1 -0.000387364 0.000325037 -0.000109587 16 1 -0.000407317 -0.000197105 -0.000084861 ------------------------------------------------------------------- Cartesian Forces: Max 0.008258282 RMS 0.002348018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001837744 RMS 0.000358253 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 --- -0.02325 0.00549 0.01776 0.01871 0.02060 Eigenvalues --- 0.02490 0.03323 0.03786 0.03818 0.03953 Eigenvalues --- 0.04165 0.04201 0.04438 0.04928 0.04943 Eigenvalues --- 0.04965 0.05136 0.05666 0.05907 0.06187 Eigenvalues --- 0.06627 0.06645 0.06731 0.09493 0.10114 Eigenvalues --- 0.10156 0.10464 0.12447 0.25162 0.25282 Eigenvalues --- 0.25499 0.26562 0.27508 0.28009 0.28524 Eigenvalues --- 0.28636 0.32020 0.32631 0.32888 0.33410 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R6 R21 1 -0.31273 0.31176 0.23710 -0.23698 0.23664 R14 R25 R7 R22 R15 1 -0.23652 0.16371 -0.16363 0.16082 -0.16053 RFO step: Lambda0=4.199502162D-06 Lambda=-2.97410621D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.00857419 RMS(Int)= 0.00010138 Iteration 2 RMS(Cart)= 0.00007259 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 0.00069 0.00000 0.00389 0.00378 2.61869 R2 2.03074 0.00064 0.00000 0.00127 0.00120 2.03194 R3 2.02853 0.00036 0.00000 0.00131 0.00127 2.02979 R4 4.05066 -0.00184 0.00000 -0.09819 -0.09822 3.95244 R5 5.19349 -0.00078 0.00000 -0.06404 -0.06401 5.12948 R6 4.83288 -0.00116 0.00000 -0.07298 -0.07296 4.75992 R7 4.68863 -0.00107 0.00000 -0.06468 -0.06466 4.62397 R8 2.61147 0.00083 0.00000 0.00547 0.00535 2.61682 R9 2.03208 0.00046 0.00000 0.00070 0.00070 2.03278 R10 5.19306 -0.00078 0.00000 -0.06410 -0.06407 5.12899 R11 5.34137 -0.00047 0.00000 -0.03920 -0.03915 5.30223 R12 5.19498 -0.00064 0.00000 -0.06574 -0.06571 5.12927 R13 5.33801 -0.00039 0.00000 -0.03733 -0.03729 5.30073 R14 4.83386 -0.00118 0.00000 -0.07325 -0.07322 4.76064 R15 4.69025 -0.00108 0.00000 -0.06428 -0.06426 4.62599 R16 5.34262 -0.00046 0.00000 -0.03868 -0.03864 5.30398 R17 2.03063 0.00060 0.00000 0.00138 0.00131 2.03194 R18 2.02824 0.00027 0.00000 0.00138 0.00134 2.02957 R19 5.19383 -0.00064 0.00000 -0.06573 -0.06572 5.12811 R20 4.05478 -0.00163 0.00000 -0.10282 -0.10286 3.95192 R21 4.83265 -0.00102 0.00000 -0.07645 -0.07641 4.75624 R22 4.68603 -0.00092 0.00000 -0.06507 -0.06504 4.62098 R23 4.83234 -0.00100 0.00000 -0.07623 -0.07620 4.75614 R24 5.33476 -0.00039 0.00000 -0.03769 -0.03764 5.29712 R25 4.68314 -0.00091 0.00000 -0.06534 -0.06533 4.61781 R26 2.61465 0.00074 0.00000 0.00389 0.00378 2.61843 R27 2.03074 0.00064 0.00000 0.00127 0.00120 2.03194 R28 2.02852 0.00032 0.00000 0.00132 0.00126 2.02978 R29 2.61170 0.00078 0.00000 0.00546 0.00535 2.61705 R30 2.03210 0.00045 0.00000 0.00069 0.00069 2.03279 R31 2.03063 0.00061 0.00000 0.00138 0.00131 2.03193 R32 2.02823 0.00031 0.00000 0.00138 0.00134 2.02958 A1 2.08618 -0.00007 0.00000 -0.00538 -0.00552 2.08066 A2 2.08644 -0.00015 0.00000 -0.00468 -0.00488 2.08156 A3 1.44327 0.00004 0.00000 0.00381 0.00378 1.44706 A4 2.17380 0.00043 0.00000 0.01568 0.01577 2.18957 A5 1.99975 -0.00002 0.00000 -0.00571 -0.00595 1.99380 A6 2.26193 0.00031 0.00000 0.01608 0.01615 2.27808 A7 1.52190 -0.00006 0.00000 0.00557 0.00554 1.52743 A8 1.49086 0.00001 0.00000 0.00427 0.00424 1.49509 A9 1.42376 0.00011 0.00000 0.00855 0.00851 1.43227 A10 2.10188 0.00041 0.00000 0.01959 0.01966 2.12154 A11 0.82305 0.00040 0.00000 0.01146 0.01155 0.83460 A12 0.83288 0.00032 0.00000 0.01136 0.01144 0.84432 A13 0.73304 0.00036 0.00000 0.01025 0.01031 0.74335 A14 2.12363 -0.00009 0.00000 -0.00470 -0.00489 2.11873 A15 2.06107 0.00000 0.00000 -0.00040 -0.00042 2.06065 A16 1.69766 -0.00003 0.00000 -0.00347 -0.00344 1.69422 A17 1.88716 -0.00005 0.00000 -0.00452 -0.00456 1.88260 A18 2.06146 -0.00001 0.00000 -0.00075 -0.00077 2.06069 A19 1.69858 0.00002 0.00000 -0.00454 -0.00452 1.69406 A20 1.88756 -0.00001 0.00000 -0.00538 -0.00541 1.88215 A21 1.89924 0.00006 0.00000 0.00178 0.00178 1.90102 A22 1.51291 -0.00004 0.00000 -0.00190 -0.00189 1.51102 A23 1.89974 0.00006 0.00000 0.00157 0.00157 1.90130 A24 1.51331 -0.00004 0.00000 -0.00207 -0.00206 1.51126 A25 0.90973 0.00039 0.00000 0.01269 0.01277 0.92249 A26 1.01409 0.00035 0.00000 0.01170 0.01172 1.02581 A27 1.01372 0.00035 0.00000 0.01200 0.01204 1.02576 A28 0.93927 0.00026 0.00000 0.00891 0.00890 0.94817 A29 2.08722 -0.00003 0.00000 -0.00577 -0.00594 2.08128 A30 2.08963 -0.00023 0.00000 -0.00532 -0.00552 2.08410 A31 1.44365 -0.00003 0.00000 0.00420 0.00418 1.44783 A32 2.17424 0.00035 0.00000 0.01673 0.01682 2.19106 A33 1.99980 0.00005 0.00000 -0.00589 -0.00620 1.99360 A34 2.25821 0.00031 0.00000 0.01721 0.01729 2.27550 A35 1.51900 -0.00006 0.00000 0.00613 0.00609 1.52509 A36 1.48770 0.00003 0.00000 0.00492 0.00489 1.49260 A37 1.41717 0.00016 0.00000 0.00993 0.00989 1.42705 A38 2.09599 0.00041 0.00000 0.02130 0.02136 2.11735 A39 0.82269 0.00039 0.00000 0.01207 0.01217 0.83486 A40 0.83258 0.00030 0.00000 0.01175 0.01183 0.84441 A41 0.73350 0.00033 0.00000 0.01059 0.01065 0.74414 A42 0.82307 0.00040 0.00000 0.01146 0.01156 0.83463 A43 0.83259 0.00033 0.00000 0.01133 0.01141 0.84399 A44 1.44347 0.00003 0.00000 0.00383 0.00381 1.44728 A45 2.26148 0.00031 0.00000 0.01625 0.01632 2.27779 A46 0.73297 0.00037 0.00000 0.01024 0.01031 0.74328 A47 2.17396 0.00042 0.00000 0.01574 0.01584 2.18979 A48 1.52142 -0.00005 0.00000 0.00570 0.00566 1.52708 A49 1.42265 0.00012 0.00000 0.00828 0.00824 1.43089 A50 1.49074 0.00001 0.00000 0.00448 0.00445 1.49519 A51 2.10076 0.00043 0.00000 0.01930 0.01935 2.12011 A52 2.08619 -0.00008 0.00000 -0.00530 -0.00545 2.08074 A53 2.08756 -0.00017 0.00000 -0.00469 -0.00486 2.08270 A54 1.99920 0.00000 0.00000 -0.00572 -0.00598 1.99322 A55 0.90980 0.00039 0.00000 0.01269 0.01276 0.92256 A56 1.01476 0.00034 0.00000 0.01171 0.01174 1.02651 A57 1.69905 0.00001 0.00000 -0.00455 -0.00452 1.69453 A58 1.89852 0.00007 0.00000 0.00179 0.00179 1.90031 A59 1.01339 0.00036 0.00000 0.01197 0.01200 1.02539 A60 0.93952 0.00026 0.00000 0.00889 0.00888 0.94840 A61 1.88765 0.00000 0.00000 -0.00541 -0.00544 1.88220 A62 1.51228 -0.00004 0.00000 -0.00185 -0.00184 1.51043 A63 1.69749 -0.00002 0.00000 -0.00349 -0.00347 1.69402 A64 1.89941 0.00005 0.00000 0.00163 0.00163 1.90104 A65 1.88765 -0.00006 0.00000 -0.00452 -0.00456 1.88309 A66 1.51277 -0.00003 0.00000 -0.00204 -0.00203 1.51075 A67 2.12364 -0.00010 0.00000 -0.00470 -0.00490 2.11874 A68 2.06077 0.00001 0.00000 -0.00044 -0.00046 2.06031 A69 2.06168 -0.00001 0.00000 -0.00070 -0.00073 2.06095 A70 0.82255 0.00040 0.00000 0.01207 0.01217 0.83471 A71 0.83291 0.00029 0.00000 0.01177 0.01185 0.84477 A72 1.44320 -0.00002 0.00000 0.00421 0.00418 1.44738 A73 2.25815 0.00031 0.00000 0.01707 0.01715 2.27530 A74 0.73356 0.00033 0.00000 0.01059 0.01065 0.74421 A75 2.17364 0.00036 0.00000 0.01669 0.01678 2.19042 A76 1.51915 -0.00007 0.00000 0.00602 0.00599 1.52514 A77 1.41909 0.00013 0.00000 0.01013 0.01010 1.42918 A78 1.48727 0.00004 0.00000 0.00474 0.00471 1.49198 A79 2.09799 0.00039 0.00000 0.02153 0.02160 2.11959 A80 2.08722 -0.00003 0.00000 -0.00584 -0.00600 2.08121 A81 2.08839 -0.00019 0.00000 -0.00529 -0.00553 2.08286 A82 2.00050 0.00001 0.00000 -0.00590 -0.00620 1.99430 D1 3.12320 -0.00006 0.00000 -0.00214 -0.00213 3.12106 D2 0.27614 0.00031 0.00000 0.02063 0.02061 0.29674 D3 2.29944 0.00037 0.00000 0.02008 0.02007 2.31950 D4 1.95334 0.00024 0.00000 0.01541 0.01538 1.96872 D5 -0.53294 -0.00059 0.00000 -0.03776 -0.03769 -0.57063 D6 2.90319 -0.00022 0.00000 -0.01499 -0.01495 2.88824 D7 -1.35670 -0.00016 0.00000 -0.01554 -0.01549 -1.37218 D8 -1.70280 -0.00029 0.00000 -0.02021 -0.02017 -1.72297 D9 0.82365 -0.00043 0.00000 -0.02205 -0.02203 0.80162 D10 -2.02341 -0.00006 0.00000 0.00072 0.00071 -2.02270 D11 -0.00011 0.00000 0.00000 0.00017 0.00018 0.00006 D12 -0.34621 -0.00013 0.00000 -0.00450 -0.00451 -0.35072 D13 1.22474 -0.00026 0.00000 -0.01845 -0.01842 1.20633 D14 -1.62232 0.00011 0.00000 0.00432 0.00432 -1.61799 D15 0.40098 0.00017 0.00000 0.00377 0.00378 0.40477 D16 0.05488 0.00004 0.00000 -0.00090 -0.00090 0.05398 D17 -0.40899 0.00009 0.00000 0.00548 0.00554 -0.40345 D18 -0.86453 0.00008 0.00000 0.00431 0.00437 -0.86017 D19 0.00023 0.00001 0.00000 -0.00035 -0.00035 -0.00012 D20 -2.14800 -0.00001 0.00000 0.00199 0.00201 -2.14599 D21 -2.54883 0.00004 0.00000 0.00327 0.00331 -2.54553 D22 -3.00437 0.00003 0.00000 0.00210 0.00213 -3.00224 D23 -2.13961 -0.00004 0.00000 -0.00256 -0.00258 -2.14219 D24 1.99535 -0.00006 0.00000 -0.00022 -0.00022 1.99512 D25 -3.09657 -0.00004 0.00000 -0.00083 -0.00083 -3.09741 D26 2.73107 -0.00005 0.00000 -0.00200 -0.00201 2.72906 D27 -2.68736 -0.00012 0.00000 -0.00666 -0.00672 -2.69408 D28 1.44760 -0.00014 0.00000 -0.00432 -0.00436 1.44324 D29 -2.08039 0.00012 0.00000 0.00236 0.00239 -2.07799 D30 -2.53593 0.00011 0.00000 0.00120 0.00122 -2.53471 D31 -1.67117 0.00003 0.00000 -0.00347 -0.00349 -1.67466 D32 2.46379 0.00001 0.00000 -0.00112 -0.00113 2.46266 D33 -3.11920 0.00011 0.00000 0.00035 0.00035 -3.11886 D34 0.52760 0.00057 0.00000 0.03945 0.03937 0.56698 D35 -0.82352 0.00045 0.00000 0.02175 0.02173 -0.80180 D36 -1.22370 0.00028 0.00000 0.01797 0.01793 -1.20577 D37 -0.27221 -0.00026 0.00000 -0.02237 -0.02234 -0.29455 D38 -2.90859 0.00020 0.00000 0.01674 0.01669 -2.89190 D39 2.02347 0.00008 0.00000 -0.00097 -0.00096 2.02252 D40 1.62330 -0.00009 0.00000 -0.00474 -0.00475 1.61854 D41 -2.29567 -0.00034 0.00000 -0.02123 -0.02121 -2.31688 D42 1.35114 0.00012 0.00000 0.01788 0.01782 1.36896 D43 0.00001 0.00000 0.00000 0.00017 0.00017 0.00019 D44 -0.40017 -0.00017 0.00000 -0.00360 -0.00362 -0.40379 D45 -1.94930 -0.00021 0.00000 -0.01673 -0.01670 -1.96600 D46 1.69751 0.00025 0.00000 0.02238 0.02233 1.71984 D47 0.34638 0.00013 0.00000 0.00467 0.00468 0.35107 D48 -0.05380 -0.00003 0.00000 0.00090 0.00089 -0.05291 D49 -2.68751 -0.00013 0.00000 -0.00676 -0.00681 -2.69432 D50 -1.67128 0.00004 0.00000 -0.00355 -0.00357 -1.67485 D51 -0.00002 0.00001 0.00000 -0.00034 -0.00034 -0.00036 D52 -2.13988 -0.00004 0.00000 -0.00274 -0.00275 -2.14263 D53 1.44766 -0.00015 0.00000 -0.00436 -0.00440 1.44326 D54 2.46389 0.00001 0.00000 -0.00116 -0.00116 2.46273 D55 -2.14804 -0.00002 0.00000 0.00205 0.00207 -2.14597 D56 1.99529 -0.00006 0.00000 -0.00034 -0.00034 1.99495 D57 -3.09664 -0.00004 0.00000 -0.00093 -0.00093 -3.09757 D58 -2.08041 0.00013 0.00000 0.00227 0.00231 -2.07810 D59 -0.40916 0.00010 0.00000 0.00548 0.00554 -0.40362 D60 -2.54901 0.00005 0.00000 0.00308 0.00313 -2.54588 D61 2.73092 -0.00005 0.00000 -0.00206 -0.00207 2.72885 D62 -2.53603 0.00011 0.00000 0.00114 0.00117 -2.53487 D63 -0.86478 0.00008 0.00000 0.00435 0.00440 -0.86038 D64 -3.00463 0.00004 0.00000 0.00195 0.00198 -3.00265 D65 -0.93384 0.00036 0.00000 0.01166 0.01180 -0.92204 D66 2.68868 0.00011 0.00000 0.00628 0.00634 2.69502 D67 1.67151 -0.00002 0.00000 0.00311 0.00314 1.67466 D68 0.00023 0.00001 0.00000 -0.00035 -0.00035 -0.00012 D69 2.13998 0.00006 0.00000 0.00191 0.00191 2.14189 D70 -1.44718 0.00012 0.00000 0.00472 0.00477 -1.44242 D71 -2.46435 -0.00001 0.00000 0.00156 0.00157 -2.46278 D72 2.14755 0.00002 0.00000 -0.00191 -0.00192 2.14562 D73 -1.99589 0.00007 0.00000 0.00035 0.00034 -1.99555 D74 3.09812 0.00000 0.00000 0.00086 0.00086 3.09898 D75 2.08095 -0.00013 0.00000 -0.00231 -0.00233 2.07861 D76 0.40966 -0.00010 0.00000 -0.00577 -0.00583 0.40384 D77 2.54941 -0.00005 0.00000 -0.00352 -0.00356 2.54585 D78 -2.72935 0.00003 0.00000 0.00188 0.00189 -2.72746 D79 2.53666 -0.00010 0.00000 -0.00129 -0.00131 2.53536 D80 0.86538 -0.00007 0.00000 -0.00475 -0.00480 0.86058 D81 3.00513 -0.00002 0.00000 -0.00250 -0.00254 3.00259 D82 -2.01917 -0.00012 0.00000 -0.00153 -0.00157 -2.02075 D83 0.40954 -0.00011 0.00000 -0.00577 -0.00582 0.40372 D84 0.86534 -0.00008 0.00000 -0.00478 -0.00482 0.86052 D85 -0.00002 0.00001 0.00000 -0.00034 -0.00034 -0.00036 D86 2.14675 0.00003 0.00000 -0.00193 -0.00195 2.14481 D87 2.54972 -0.00006 0.00000 -0.00335 -0.00340 2.54632 D88 3.00552 -0.00004 0.00000 -0.00236 -0.00240 3.00312 D89 2.14015 0.00005 0.00000 0.00208 0.00208 2.14224 D90 -1.99625 0.00007 0.00000 0.00049 0.00048 -1.99578 D91 3.09817 0.00000 0.00000 0.00095 0.00095 3.09912 D92 -2.72922 0.00002 0.00000 0.00194 0.00195 -2.72727 D93 2.68860 0.00011 0.00000 0.00638 0.00643 2.69503 D94 -1.44781 0.00013 0.00000 0.00479 0.00483 -1.44298 D95 2.08099 -0.00014 0.00000 -0.00222 -0.00225 2.07873 D96 2.53679 -0.00011 0.00000 -0.00123 -0.00125 2.53554 D97 1.67142 -0.00002 0.00000 0.00321 0.00323 1.67465 D98 -2.46499 0.00000 0.00000 0.00162 0.00163 -2.46336 D99 -2.01794 -0.00013 0.00000 -0.00189 -0.00194 -2.01988 D100 -0.93705 0.00036 0.00000 0.01293 0.01309 -0.92396 D101 0.00001 0.00000 0.00000 0.00017 0.00017 0.00019 D102 -0.34595 -0.00013 0.00000 -0.00453 -0.00453 -0.35048 D103 0.82415 -0.00043 0.00000 -0.02207 -0.02204 0.80210 D104 -2.02267 -0.00006 0.00000 0.00067 0.00067 -2.02200 D105 0.40125 0.00016 0.00000 0.00371 0.00372 0.40497 D106 0.05529 0.00004 0.00000 -0.00099 -0.00098 0.05431 D107 1.22539 -0.00027 0.00000 -0.01853 -0.01849 1.20689 D108 -1.62143 0.00011 0.00000 0.00421 0.00422 -1.61721 D109 2.29914 0.00037 0.00000 0.02032 0.02031 2.31945 D110 1.95318 0.00024 0.00000 0.01562 0.01560 1.96878 D111 3.12328 -0.00006 0.00000 -0.00192 -0.00191 3.12137 D112 0.27647 0.00031 0.00000 0.02082 0.02080 0.29727 D113 -1.35590 -0.00017 0.00000 -0.01529 -0.01524 -1.37114 D114 -1.70186 -0.00029 0.00000 -0.01999 -0.01995 -1.72180 D115 -0.53176 -0.00060 0.00000 -0.03753 -0.03746 -0.56922 D116 2.90461 -0.00022 0.00000 -0.01479 -0.01475 2.88986 D117 -0.00011 0.00000 0.00000 0.00017 0.00018 0.00006 D118 -0.40021 -0.00018 0.00000 -0.00366 -0.00368 -0.40389 D119 -2.29543 -0.00035 0.00000 -0.02103 -0.02101 -2.31644 D120 1.35237 0.00011 0.00000 0.01807 0.01801 1.37038 D121 0.34641 0.00013 0.00000 0.00465 0.00467 0.35108 D122 -0.05368 -0.00004 0.00000 0.00082 0.00081 -0.05287 D123 -1.94891 -0.00021 0.00000 -0.01655 -0.01652 -1.96543 D124 1.69890 0.00024 0.00000 0.02255 0.02250 1.72140 D125 -0.82379 0.00045 0.00000 0.02177 0.02175 -0.80203 D126 -1.22388 0.00028 0.00000 0.01793 0.01790 -1.20598 D127 -3.11910 0.00011 0.00000 0.00056 0.00056 -3.11854 D128 0.52870 0.00056 0.00000 0.03967 0.03959 0.56829 D129 2.02288 0.00008 0.00000 -0.00094 -0.00092 2.02196 D130 1.62279 -0.00009 0.00000 -0.00477 -0.00478 1.61801 D131 -0.27244 -0.00026 0.00000 -0.02214 -0.02211 -0.29455 D132 -2.90782 0.00019 0.00000 0.01696 0.01691 -2.89090 Item Value Threshold Converged? Maximum Force 0.001838 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.050709 0.001800 NO RMS Displacement 0.008571 0.001200 NO Predicted change in Energy=-1.357461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017466 -1.207691 -0.245528 2 6 0 -1.413299 0.001082 0.304464 3 1 0 -1.331263 -2.124292 0.220889 4 1 0 -0.875042 -1.279707 -1.307726 5 6 0 -1.015517 1.208323 -0.244997 6 1 0 -1.778448 0.001341 1.316291 7 1 0 -1.325595 2.125772 0.222244 8 1 0 -0.869009 1.281913 -1.306413 9 6 0 1.015576 -1.208748 0.245685 10 6 0 1.413165 -0.000818 -0.304546 11 1 0 1.327888 -2.125972 -0.220506 12 1 0 0.871842 -1.281229 1.307669 13 6 0 1.017544 1.207255 0.244949 14 1 0 1.777710 -0.001619 -1.316597 15 1 0 1.328758 2.124087 -0.222738 16 1 0 0.873053 1.280265 1.306684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385752 0.000000 3 H 1.075254 2.128598 0.000000 4 H 1.074120 2.128214 1.805028 0.000000 5 C 2.416015 1.384763 3.379803 2.709136 0.000000 6 H 2.116632 1.075699 2.432735 3.056581 2.115772 7 H 3.380197 2.128088 4.250069 3.760464 1.075256 8 H 2.710285 2.128780 3.761458 2.561627 1.074004 9 C 2.091543 2.714144 2.519224 2.447970 3.195049 10 C 2.714405 2.891332 3.509574 2.806746 2.713681 11 H 2.518839 3.509139 2.695536 2.598291 4.075496 12 H 2.446898 2.805817 2.597213 3.145138 3.488662 13 C 3.195904 2.714294 4.076356 3.489651 2.091264 14 H 3.227198 3.579159 4.066364 2.944602 3.227135 15 H 4.075050 3.507701 5.032021 4.197588 2.516891 16 H 3.489033 2.805025 4.198687 4.055173 2.445319 6 7 8 9 10 6 H 0.000000 7 H 2.432124 0.000000 8 H 3.057045 1.804815 0.000000 9 C 3.227551 4.074390 3.487701 0.000000 10 C 3.579597 3.507236 2.803115 1.385614 0.000000 11 H 4.066513 5.031334 4.197527 1.075255 2.128524 12 H 2.944333 4.196967 4.053847 1.074115 2.128784 13 C 3.227937 2.516841 2.443641 2.416004 1.384883 14 H 4.424745 4.065012 2.941543 2.116302 1.075704 15 H 4.065635 2.691394 2.591097 3.380131 2.128153 16 H 2.943841 2.593250 3.140550 2.709468 2.128135 11 12 13 14 15 11 H 0.000000 12 H 1.804685 0.000000 13 C 3.379847 2.709826 0.000000 14 H 2.432412 3.056922 2.116047 0.000000 15 H 4.250059 3.761262 1.075251 2.432429 0.000000 16 H 3.760536 2.561495 1.074006 3.056670 1.805223 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 -1.017348 1.205780 0.254900 2 6 0 -1.416026 -0.003692 -0.291490 3 1 0 -1.337064 2.121825 -0.208580 4 1 0 -0.865319 1.278024 1.315750 5 6 0 -1.011042 -1.210227 0.254247 6 1 0 -1.790438 -0.004584 -1.299926 7 1 0 -1.323735 -2.128222 -0.210169 8 1 0 -0.854673 -1.283580 1.314272 9 6 0 1.011098 1.210521 -0.254938 10 6 0 1.415897 0.003296 0.291572 11 1 0 1.326016 2.128295 0.208408 12 1 0 0.857499 1.282770 -1.315556 13 6 0 1.017435 -1.205475 -0.254324 14 1 0 1.789706 0.004729 1.300237 15 1 0 1.334580 -2.121755 0.210450 16 1 0 0.863345 -1.278718 -1.314692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5713460 3.8941654 2.4186616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1943136628 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) = -231.618552380 A.U. after 11 cycles Convg = 0.4919D-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 0.004588250 0.000292914 0.001365313 2 6 -0.001477459 -0.000303534 -0.000002890 3 1 0.000689524 -0.000236992 0.000179661 4 1 0.000650660 0.000119699 0.000364687 5 6 0.004445550 0.000264179 0.001193805 6 1 -0.000127670 -0.000003213 0.000167750 7 1 0.000571491 0.000207408 0.000155965 8 1 0.000356934 -0.000278515 0.000276372 9 6 -0.004706563 0.000038229 -0.001371656 10 6 0.001483797 -0.000193929 -0.000005647 11 1 -0.000667274 -0.000224117 -0.000209571 12 1 -0.000544848 0.000231854 -0.000345282 13 6 -0.004330066 -0.000000339 -0.001195478 14 1 0.000141590 0.000020841 -0.000161535 15 1 -0.000587076 0.000221134 -0.000116995 16 1 -0.000486839 -0.000155620 -0.000294499 ------------------------------------------------------------------- Cartesian Forces: Max 0.004706563 RMS 0.001419013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001029523 RMS 0.000223388 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 --- -0.02316 0.00601 0.01761 0.01879 0.02050 Eigenvalues --- 0.02446 0.03287 0.03755 0.03776 0.03982 Eigenvalues --- 0.04177 0.04186 0.04440 0.04922 0.04938 Eigenvalues --- 0.04962 0.05165 0.05710 0.05937 0.06160 Eigenvalues --- 0.06702 0.06715 0.06759 0.09541 0.10176 Eigenvalues --- 0.10210 0.10510 0.12583 0.24960 0.25101 Eigenvalues --- 0.25267 0.26412 0.27253 0.27776 0.28262 Eigenvalues --- 0.28452 0.31885 0.32500 0.32701 0.33269 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 0.31362 -0.31220 0.23781 0.23735 -0.23571 R14 R25 R7 R22 R15 1 -0.23523 0.16461 -0.16267 0.16174 -0.15957 RFO step: Lambda0=3.443482693D-07 Lambda=-1.28909113D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.00871102 RMS(Int)= 0.00010005 Iteration 2 RMS(Cart)= 0.00007034 RMS(Int)= 0.00006649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61869 0.00031 0.00000 0.00426 0.00419 2.62288 R2 2.03194 0.00037 0.00000 0.00081 0.00071 2.03264 R3 2.02979 0.00014 0.00000 0.00072 0.00064 2.03044 R4 3.95244 -0.00103 0.00000 -0.09821 -0.09825 3.85419 R5 5.12948 -0.00031 0.00000 -0.05996 -0.05994 5.06954 R6 4.75992 -0.00077 0.00000 -0.07607 -0.07604 4.68387 R7 4.62397 -0.00079 0.00000 -0.07021 -0.07018 4.55379 R8 2.61682 0.00049 0.00000 0.00540 0.00531 2.62214 R9 2.03278 0.00020 0.00000 0.00043 0.00043 2.03321 R10 5.12899 -0.00030 0.00000 -0.05974 -0.05973 5.06926 R11 5.30223 -0.00033 0.00000 -0.04151 -0.04145 5.26077 R12 5.12927 -0.00022 0.00000 -0.06010 -0.06008 5.06919 R13 5.30073 -0.00025 0.00000 -0.03900 -0.03894 5.26179 R14 4.76064 -0.00080 0.00000 -0.07660 -0.07657 4.68408 R15 4.62599 -0.00081 0.00000 -0.07033 -0.07030 4.55570 R16 5.30398 -0.00032 0.00000 -0.04137 -0.04131 5.26267 R17 2.03194 0.00034 0.00000 0.00082 0.00073 2.03267 R18 2.02957 0.00007 0.00000 0.00083 0.00077 2.03034 R19 5.12811 -0.00020 0.00000 -0.05975 -0.05974 5.06837 R20 3.95192 -0.00095 0.00000 -0.09910 -0.09915 3.85276 R21 4.75624 -0.00072 0.00000 -0.07643 -0.07640 4.67984 R22 4.62098 -0.00071 0.00000 -0.06822 -0.06819 4.55280 R23 4.75614 -0.00070 0.00000 -0.07597 -0.07595 4.68019 R24 5.29712 -0.00025 0.00000 -0.03881 -0.03874 5.25838 R25 4.61781 -0.00069 0.00000 -0.06784 -0.06782 4.54999 R26 2.61843 0.00036 0.00000 0.00437 0.00428 2.62271 R27 2.03194 0.00036 0.00000 0.00079 0.00069 2.03262 R28 2.02978 0.00010 0.00000 0.00073 0.00065 2.03043 R29 2.61705 0.00044 0.00000 0.00530 0.00522 2.62227 R30 2.03279 0.00020 0.00000 0.00043 0.00043 2.03322 R31 2.03193 0.00035 0.00000 0.00085 0.00075 2.03268 R32 2.02958 0.00011 0.00000 0.00083 0.00076 2.03034 A1 2.08066 -0.00009 0.00000 -0.00478 -0.00493 2.07573 A2 2.08156 0.00000 0.00000 -0.00499 -0.00515 2.07641 A3 1.44706 0.00017 0.00000 0.00605 0.00604 1.45309 A4 2.18957 0.00036 0.00000 0.01823 0.01835 2.20791 A5 1.99380 -0.00001 0.00000 -0.00547 -0.00564 1.98816 A6 2.27808 0.00005 0.00000 0.01379 0.01384 2.29192 A7 1.52743 -0.00014 0.00000 0.00259 0.00255 1.52998 A8 1.49509 -0.00008 0.00000 0.00288 0.00283 1.49793 A9 1.43227 -0.00006 0.00000 0.00576 0.00570 1.43797 A10 2.12154 0.00013 0.00000 0.01707 0.01716 2.13870 A11 0.83460 0.00021 0.00000 0.01175 0.01184 0.84645 A12 0.84432 0.00017 0.00000 0.01136 0.01145 0.85577 A13 0.74335 0.00023 0.00000 0.01120 0.01129 0.75464 A14 2.11873 -0.00020 0.00000 -0.00657 -0.00681 2.11193 A15 2.06065 0.00006 0.00000 -0.00012 -0.00015 2.06050 A16 1.69422 -0.00015 0.00000 -0.00584 -0.00583 1.68839 A17 1.88260 -0.00014 0.00000 -0.00687 -0.00691 1.87568 A18 2.06069 0.00005 0.00000 -0.00027 -0.00030 2.06039 A19 1.69406 -0.00013 0.00000 -0.00601 -0.00600 1.68806 A20 1.88215 -0.00013 0.00000 -0.00688 -0.00691 1.87525 A21 1.90102 0.00008 0.00000 0.00240 0.00240 1.90341 A22 1.51102 0.00004 0.00000 -0.00120 -0.00120 1.50982 A23 1.90130 0.00008 0.00000 0.00229 0.00229 1.90360 A24 1.51126 0.00004 0.00000 -0.00120 -0.00118 1.51007 A25 0.92249 0.00014 0.00000 0.01161 0.01166 0.93415 A26 1.02581 0.00014 0.00000 0.01087 0.01089 1.03670 A27 1.02576 0.00013 0.00000 0.01102 0.01105 1.03681 A28 0.94817 0.00011 0.00000 0.00815 0.00816 0.95633 A29 2.08128 -0.00006 0.00000 -0.00490 -0.00507 2.07620 A30 2.08410 -0.00012 0.00000 -0.00623 -0.00639 2.07771 A31 1.44783 0.00010 0.00000 0.00581 0.00580 1.45363 A32 2.19106 0.00030 0.00000 0.01813 0.01825 2.20931 A33 1.99360 0.00006 0.00000 -0.00522 -0.00545 1.98815 A34 2.27550 0.00009 0.00000 0.01479 0.01485 2.29034 A35 1.52509 -0.00011 0.00000 0.00341 0.00337 1.52846 A36 1.49260 -0.00005 0.00000 0.00371 0.00367 1.49627 A37 1.42705 0.00003 0.00000 0.00764 0.00759 1.43465 A38 2.11735 0.00018 0.00000 0.01868 0.01876 2.13611 A39 0.83486 0.00021 0.00000 0.01188 0.01198 0.84683 A40 0.84441 0.00017 0.00000 0.01138 0.01146 0.85587 A41 0.74414 0.00021 0.00000 0.01101 0.01110 0.75525 A42 0.83463 0.00020 0.00000 0.01173 0.01182 0.84645 A43 0.84399 0.00018 0.00000 0.01145 0.01154 0.85554 A44 1.44728 0.00016 0.00000 0.00595 0.00595 1.45322 A45 2.27779 0.00006 0.00000 0.01406 0.01411 2.29190 A46 0.74328 0.00023 0.00000 0.01117 0.01127 0.75455 A47 2.18979 0.00034 0.00000 0.01817 0.01829 2.20808 A48 1.52708 -0.00012 0.00000 0.00285 0.00280 1.52989 A49 1.43089 -0.00002 0.00000 0.00591 0.00585 1.43673 A50 1.49519 -0.00009 0.00000 0.00304 0.00299 1.49819 A51 2.12011 0.00017 0.00000 0.01713 0.01721 2.13732 A52 2.08074 -0.00008 0.00000 -0.00468 -0.00483 2.07591 A53 2.08270 -0.00006 0.00000 -0.00552 -0.00565 2.07706 A54 1.99322 0.00004 0.00000 -0.00513 -0.00533 1.98789 A55 0.92256 0.00014 0.00000 0.01160 0.01165 0.93421 A56 1.02651 0.00012 0.00000 0.01067 0.01069 1.03720 A57 1.69453 -0.00014 0.00000 -0.00615 -0.00614 1.68839 A58 1.90031 0.00009 0.00000 0.00251 0.00251 1.90282 A59 1.02539 0.00015 0.00000 0.01117 0.01119 1.03658 A60 0.94840 0.00011 0.00000 0.00811 0.00811 0.95651 A61 1.88220 -0.00012 0.00000 -0.00686 -0.00689 1.87531 A62 1.51043 0.00004 0.00000 -0.00109 -0.00108 1.50935 A63 1.69402 -0.00013 0.00000 -0.00575 -0.00574 1.68828 A64 1.90104 0.00007 0.00000 0.00231 0.00231 1.90335 A65 1.88309 -0.00016 0.00000 -0.00698 -0.00703 1.87606 A66 1.51075 0.00004 0.00000 -0.00117 -0.00116 1.50959 A67 2.11874 -0.00020 0.00000 -0.00658 -0.00681 2.11193 A68 2.06031 0.00006 0.00000 -0.00007 -0.00010 2.06021 A69 2.06095 0.00005 0.00000 -0.00032 -0.00035 2.06060 A70 0.83471 0.00022 0.00000 0.01192 0.01201 0.84673 A71 0.84477 0.00015 0.00000 0.01128 0.01136 0.85612 A72 1.44738 0.00012 0.00000 0.00595 0.00593 1.45331 A73 2.27530 0.00008 0.00000 0.01458 0.01464 2.28993 A74 0.74421 0.00021 0.00000 0.01104 0.01113 0.75534 A75 2.19042 0.00032 0.00000 0.01826 0.01837 2.20880 A76 1.52514 -0.00013 0.00000 0.00319 0.00315 1.52828 A77 1.42918 -0.00001 0.00000 0.00734 0.00730 1.43648 A78 1.49198 -0.00004 0.00000 0.00362 0.00358 1.49556 A79 2.11959 0.00014 0.00000 0.01846 0.01855 2.13814 A80 2.08121 -0.00006 0.00000 -0.00499 -0.00516 2.07605 A81 2.08286 -0.00005 0.00000 -0.00566 -0.00584 2.07703 A82 1.99430 0.00001 0.00000 -0.00560 -0.00581 1.98849 D1 3.12106 -0.00020 0.00000 -0.00500 -0.00495 3.11611 D2 0.29674 0.00012 0.00000 0.01992 0.01991 0.31666 D3 2.31950 0.00014 0.00000 0.01881 0.01881 2.33831 D4 1.96872 0.00011 0.00000 0.01454 0.01452 1.98324 D5 -0.57063 -0.00040 0.00000 -0.03690 -0.03681 -0.60743 D6 2.88824 -0.00007 0.00000 -0.01198 -0.01194 2.87630 D7 -1.37218 -0.00005 0.00000 -0.01309 -0.01305 -1.38523 D8 -1.72297 -0.00008 0.00000 -0.01736 -0.01733 -1.74030 D9 0.80162 -0.00034 0.00000 -0.02376 -0.02371 0.77791 D10 -2.02270 -0.00002 0.00000 0.00116 0.00115 -2.02155 D11 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D12 -0.35072 -0.00003 0.00000 -0.00422 -0.00424 -0.35496 D13 1.20633 -0.00022 0.00000 -0.01977 -0.01971 1.18661 D14 -1.61799 0.00010 0.00000 0.00515 0.00515 -1.61284 D15 0.40477 0.00013 0.00000 0.00404 0.00404 0.40881 D16 0.05398 0.00009 0.00000 -0.00023 -0.00024 0.05374 D17 -0.40345 0.00004 0.00000 0.00601 0.00607 -0.39738 D18 -0.86017 0.00003 0.00000 0.00470 0.00476 -0.85540 D19 -0.00012 0.00000 0.00000 -0.00009 -0.00009 -0.00021 D20 -2.14599 -0.00002 0.00000 0.00234 0.00237 -2.14362 D21 -2.54553 -0.00002 0.00000 0.00138 0.00140 -2.54413 D22 -3.00224 -0.00003 0.00000 0.00007 0.00009 -3.00215 D23 -2.14219 -0.00007 0.00000 -0.00472 -0.00477 -2.14696 D24 1.99512 -0.00008 0.00000 -0.00228 -0.00230 1.99282 D25 -3.09741 -0.00003 0.00000 -0.00087 -0.00090 -3.09830 D26 2.72906 -0.00004 0.00000 -0.00217 -0.00221 2.72686 D27 -2.69408 -0.00008 0.00000 -0.00696 -0.00706 -2.70114 D28 1.44324 -0.00009 0.00000 -0.00453 -0.00460 1.43865 D29 -2.07799 0.00011 0.00000 0.00360 0.00364 -2.07436 D30 -2.53471 0.00010 0.00000 0.00230 0.00232 -2.53238 D31 -1.67466 0.00006 0.00000 -0.00249 -0.00253 -1.67719 D32 2.46266 0.00005 0.00000 -0.00006 -0.00006 2.46259 D33 -3.11886 0.00021 0.00000 0.00400 0.00395 -3.11490 D34 0.56698 0.00040 0.00000 0.03851 0.03840 0.60538 D35 -0.80180 0.00036 0.00000 0.02378 0.02372 -0.77807 D36 -1.20577 0.00024 0.00000 0.01980 0.01974 -1.18603 D37 -0.29455 -0.00012 0.00000 -0.02090 -0.02088 -0.31543 D38 -2.89190 0.00008 0.00000 0.01362 0.01357 -2.87833 D39 2.02252 0.00003 0.00000 -0.00112 -0.00112 2.02140 D40 1.61854 -0.00009 0.00000 -0.00510 -0.00510 1.61344 D41 -2.31688 -0.00015 0.00000 -0.01974 -0.01973 -2.33661 D42 1.36896 0.00005 0.00000 0.01477 0.01472 1.38367 D43 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D44 -0.40379 -0.00012 0.00000 -0.00394 -0.00395 -0.40774 D45 -1.96600 -0.00011 0.00000 -0.01545 -0.01543 -1.98142 D46 1.71984 0.00009 0.00000 0.01907 0.01902 1.73886 D47 0.35107 0.00005 0.00000 0.00433 0.00434 0.35541 D48 -0.05291 -0.00007 0.00000 0.00035 0.00035 -0.05255 D49 -2.69432 -0.00008 0.00000 -0.00705 -0.00714 -2.70146 D50 -1.67485 0.00006 0.00000 -0.00266 -0.00268 -1.67754 D51 -0.00036 0.00000 0.00000 -0.00006 -0.00006 -0.00042 D52 -2.14263 -0.00006 0.00000 -0.00485 -0.00489 -2.14752 D53 1.44326 -0.00010 0.00000 -0.00469 -0.00476 1.43850 D54 2.46273 0.00004 0.00000 -0.00030 -0.00030 2.46243 D55 -2.14597 -0.00002 0.00000 0.00230 0.00233 -2.14364 D56 1.99495 -0.00008 0.00000 -0.00249 -0.00251 1.99244 D57 -3.09757 -0.00003 0.00000 -0.00096 -0.00099 -3.09855 D58 -2.07810 0.00011 0.00000 0.00344 0.00347 -2.07463 D59 -0.40362 0.00005 0.00000 0.00603 0.00610 -0.39752 D60 -2.54588 -0.00001 0.00000 0.00124 0.00127 -2.54462 D61 2.72885 -0.00004 0.00000 -0.00217 -0.00221 2.72664 D62 -2.53487 0.00010 0.00000 0.00223 0.00225 -2.53261 D63 -0.86038 0.00004 0.00000 0.00482 0.00488 -0.85550 D64 -3.00265 -0.00001 0.00000 0.00003 0.00005 -3.00260 D65 -0.92204 0.00024 0.00000 0.01251 0.01262 -0.90942 D66 2.69502 0.00005 0.00000 0.00672 0.00681 2.70184 D67 1.67466 -0.00006 0.00000 0.00251 0.00256 1.67721 D68 -0.00012 0.00000 0.00000 -0.00009 -0.00009 -0.00021 D69 2.14189 0.00006 0.00000 0.00441 0.00445 2.14634 D70 -1.44242 0.00008 0.00000 0.00457 0.00463 -1.43778 D71 -2.46278 -0.00004 0.00000 0.00036 0.00038 -2.46241 D72 2.14562 0.00002 0.00000 -0.00224 -0.00227 2.14335 D73 -1.99555 0.00008 0.00000 0.00226 0.00227 -1.99328 D74 3.09898 0.00000 0.00000 0.00062 0.00065 3.09963 D75 2.07861 -0.00012 0.00000 -0.00358 -0.00361 2.07500 D76 0.40384 -0.00006 0.00000 -0.00619 -0.00625 0.39758 D77 2.54585 0.00000 0.00000 -0.00169 -0.00172 2.54413 D78 -2.72746 0.00001 0.00000 0.00189 0.00193 -2.72553 D79 2.53536 -0.00010 0.00000 -0.00231 -0.00233 2.53303 D80 0.86058 -0.00004 0.00000 -0.00491 -0.00497 0.85561 D81 3.00259 0.00002 0.00000 -0.00041 -0.00043 3.00216 D82 -2.02075 -0.00012 0.00000 -0.00317 -0.00320 -2.02394 D83 0.40372 -0.00007 0.00000 -0.00618 -0.00625 0.39747 D84 0.86052 -0.00005 0.00000 -0.00499 -0.00505 0.85548 D85 -0.00036 0.00000 0.00000 -0.00006 -0.00006 -0.00042 D86 2.14481 0.00003 0.00000 -0.00210 -0.00212 2.14268 D87 2.54632 -0.00001 0.00000 -0.00158 -0.00161 2.54471 D88 3.00312 0.00000 0.00000 -0.00039 -0.00041 3.00272 D89 2.14224 0.00005 0.00000 0.00454 0.00458 2.14682 D90 -1.99578 0.00008 0.00000 0.00251 0.00252 -1.99326 D91 3.09912 -0.00001 0.00000 0.00071 0.00074 3.09986 D92 -2.72727 0.00001 0.00000 0.00190 0.00194 -2.72533 D93 2.69503 0.00005 0.00000 0.00683 0.00693 2.70196 D94 -1.44298 0.00009 0.00000 0.00480 0.00486 -1.43812 D95 2.07873 -0.00012 0.00000 -0.00341 -0.00345 2.07529 D96 2.53554 -0.00010 0.00000 -0.00223 -0.00225 2.53329 D97 1.67465 -0.00006 0.00000 0.00271 0.00274 1.67739 D98 -2.46336 -0.00002 0.00000 0.00067 0.00068 -2.46269 D99 -2.01988 -0.00013 0.00000 -0.00339 -0.00342 -2.02330 D100 -0.92396 0.00026 0.00000 0.01342 0.01354 -0.91042 D101 0.00019 0.00000 0.00000 0.00003 0.00003 0.00022 D102 -0.35048 -0.00003 0.00000 -0.00435 -0.00436 -0.35484 D103 0.80210 -0.00035 0.00000 -0.02387 -0.02381 0.77830 D104 -2.02200 -0.00002 0.00000 0.00104 0.00104 -2.02096 D105 0.40497 0.00011 0.00000 0.00389 0.00390 0.40887 D106 0.05431 0.00008 0.00000 -0.00049 -0.00049 0.05381 D107 1.20689 -0.00023 0.00000 -0.02001 -0.01994 1.18695 D108 -1.61721 0.00009 0.00000 0.00490 0.00491 -1.61231 D109 2.31945 0.00014 0.00000 0.01910 0.01909 2.33854 D110 1.96878 0.00011 0.00000 0.01472 0.01470 1.98349 D111 3.12137 -0.00021 0.00000 -0.00480 -0.00475 3.11662 D112 0.29727 0.00012 0.00000 0.02011 0.02010 0.31736 D113 -1.37114 -0.00006 0.00000 -0.01298 -0.01294 -1.38407 D114 -1.72180 -0.00009 0.00000 -0.01736 -0.01733 -1.73913 D115 -0.56922 -0.00040 0.00000 -0.03688 -0.03678 -0.60600 D116 2.88986 -0.00008 0.00000 -0.01197 -0.01193 2.87793 D117 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D118 -0.40389 -0.00013 0.00000 -0.00406 -0.00407 -0.40795 D119 -2.31644 -0.00015 0.00000 -0.01953 -0.01952 -2.33596 D120 1.37038 0.00004 0.00000 0.01479 0.01474 1.38512 D121 0.35108 0.00004 0.00000 0.00424 0.00425 0.35533 D122 -0.05287 -0.00009 0.00000 0.00013 0.00014 -0.05273 D123 -1.96543 -0.00011 0.00000 -0.01534 -0.01531 -1.98074 D124 1.72140 0.00008 0.00000 0.01898 0.01894 1.74034 D125 -0.80203 0.00036 0.00000 0.02379 0.02374 -0.77830 D126 -1.20598 0.00022 0.00000 0.01969 0.01962 -1.18636 D127 -3.11854 0.00020 0.00000 0.00422 0.00417 -3.11437 D128 0.56829 0.00039 0.00000 0.03853 0.03843 0.60672 D129 2.02196 0.00004 0.00000 -0.00108 -0.00107 2.02088 D130 1.61801 -0.00010 0.00000 -0.00519 -0.00519 1.61282 D131 -0.29455 -0.00012 0.00000 -0.02066 -0.02064 -0.31519 D132 -2.89090 0.00007 0.00000 0.01366 0.01362 -2.87729 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.048469 0.001800 NO RMS Displacement 0.008711 0.001200 NO Predicted change in Energy=-6.841470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992101 -1.207376 -0.239904 2 6 0 -1.403245 0.000994 0.305306 3 1 0 -1.313467 -2.123406 0.223334 4 1 0 -0.860139 -1.280238 -1.303739 5 6 0 -0.989868 1.208386 -0.239387 6 1 0 -1.769224 0.001256 1.317079 7 1 0 -1.308277 2.125159 0.224452 8 1 0 -0.855551 1.282102 -1.302817 9 6 0 0.990198 -1.208617 0.239937 10 6 0 1.403142 -0.001008 -0.305379 11 1 0 1.310207 -2.125275 -0.222975 12 1 0 0.856960 -1.281530 1.303607 13 6 0 0.991897 1.207131 0.239449 14 1 0 1.768593 -0.001631 -1.317345 15 1 0 1.311352 2.123288 -0.224906 16 1 0 0.859421 1.280728 1.303116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387967 0.000000 3 H 1.075628 2.127876 0.000000 4 H 1.074461 2.127333 1.802329 0.000000 5 C 2.415763 1.387575 3.379299 2.709783 0.000000 6 H 2.118704 1.075929 2.432731 3.055707 2.118287 7 H 3.379553 2.127823 4.248568 3.759378 1.075641 8 H 2.710337 2.127737 3.759828 2.562344 1.074411 9 C 2.039549 2.682537 2.478707 2.410770 3.161063 10 C 2.682686 2.872064 3.487704 2.784887 2.682068 11 H 2.478598 3.487538 2.661364 2.567594 4.050174 12 H 2.409762 2.783882 2.566418 3.121968 3.462843 13 C 3.161625 2.682501 4.050610 3.463881 2.038794 14 H 3.199396 3.562803 4.046568 2.923227 3.199257 15 H 4.049623 3.486301 5.012485 4.178905 2.476463 16 H 3.464059 2.784421 4.180370 4.038703 2.409236 6 7 8 9 10 6 H 0.000000 7 H 2.432543 0.000000 8 H 3.056013 1.802292 0.000000 9 C 3.199755 4.049356 3.462739 0.000000 10 C 3.563184 3.486129 2.782615 1.387881 0.000000 11 H 4.046825 5.012268 4.179328 1.075618 2.127895 12 H 2.922766 4.178319 4.037121 1.074459 2.127648 13 C 3.199877 2.476651 2.407752 2.415748 1.387645 14 H 4.410935 4.045677 2.921355 2.118453 1.075932 15 H 4.046070 2.657890 2.562217 3.379469 2.127801 16 H 2.923527 2.564272 3.119617 2.710035 2.127377 11 12 13 14 15 11 H 0.000000 12 H 1.802163 0.000000 13 C 3.379361 2.709995 0.000000 14 H 2.432618 3.055913 2.118482 0.000000 15 H 4.248564 3.759735 1.075649 2.432648 0.000000 16 H 3.759390 2.562258 1.074409 3.055790 1.802499 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 -0.990460 1.205432 0.255673 2 6 0 -1.407928 -0.003744 -0.282906 3 1 0 -1.320919 2.120827 -0.202392 4 1 0 -0.841701 1.278588 1.317269 5 6 0 -0.983614 -1.210322 0.255140 6 1 0 -1.789983 -0.004745 -1.288717 7 1 0 -1.307620 -2.127720 -0.203558 8 1 0 -0.832226 -1.283739 1.316295 9 6 0 0.983935 1.210445 -0.255699 10 6 0 1.407826 0.003649 0.282978 11 1 0 1.309526 2.127732 0.202047 12 1 0 0.833623 1.283061 -1.317110 13 6 0 0.990263 -1.205295 -0.255217 14 1 0 1.789356 0.005011 1.288991 15 1 0 1.318829 -2.120822 0.203996 16 1 0 0.840992 -1.279186 -1.316637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785365 4.0064929 2.4600128 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 231.3930010513 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) = -231.619211715 A.U. after 11 cycles Convg = 0.7654D-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 0.001148081 0.000497141 0.000204169 2 6 -0.001841930 -0.000160289 0.000500411 3 1 0.000642155 -0.000293083 0.000224495 4 1 0.000420473 0.000032481 0.000282477 5 6 0.001262450 -0.000176167 0.000139282 6 1 -0.000201651 -0.000006737 -0.000030476 7 1 0.000535693 0.000255885 0.000192298 8 1 0.000201913 -0.000110575 0.000234761 9 6 -0.001251014 0.000362546 -0.000191254 10 6 0.001846952 -0.000123250 -0.000504509 11 1 -0.000633893 -0.000286499 -0.000249772 12 1 -0.000320774 0.000090130 -0.000268448 13 6 -0.001165752 -0.000309726 -0.000162327 14 1 0.000214763 0.000015063 0.000035017 15 1 -0.000536467 0.000261218 -0.000159810 16 1 -0.000321000 -0.000048137 -0.000246314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846952 RMS 0.000586040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000380332 RMS 0.000121175 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 --- -0.02302 0.00672 0.01745 0.01888 0.02042 Eigenvalues --- 0.02405 0.03250 0.03719 0.03734 0.04006 Eigenvalues --- 0.04164 0.04191 0.04434 0.04885 0.04948 Eigenvalues --- 0.04975 0.05183 0.05763 0.05969 0.06130 Eigenvalues --- 0.06780 0.06788 0.06800 0.09593 0.10199 Eigenvalues --- 0.10306 0.10555 0.12737 0.24787 0.24929 Eigenvalues --- 0.25067 0.26258 0.27017 0.27566 0.28025 Eigenvalues --- 0.28274 0.31734 0.32375 0.32506 0.33128 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 0.31471 -0.31252 0.23781 0.23735 -0.23497 R14 R25 R7 R22 R15 1 -0.23448 0.16489 -0.16228 0.16203 -0.15917 RFO step: Lambda0=1.995700777D-09 Lambda=-1.45732936D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370876 RMS(Int)= 0.00002045 Iteration 2 RMS(Cart)= 0.00001257 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62288 0.00012 0.00000 0.00238 0.00238 2.62526 R2 2.03264 0.00024 0.00000 0.00041 0.00039 2.03303 R3 2.03044 0.00000 0.00000 -0.00005 -0.00006 2.03037 R4 3.85419 -0.00025 0.00000 -0.03829 -0.03831 3.81588 R5 5.06954 0.00015 0.00000 -0.01955 -0.01955 5.05000 R6 4.68387 -0.00029 0.00000 -0.03241 -0.03240 4.65147 R7 4.55379 -0.00036 0.00000 -0.03097 -0.03097 4.52282 R8 2.62214 0.00023 0.00000 0.00286 0.00286 2.62500 R9 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R10 5.06926 0.00016 0.00000 -0.01931 -0.01931 5.04995 R11 5.26077 -0.00006 0.00000 -0.01644 -0.01642 5.24435 R12 5.06919 0.00019 0.00000 -0.01927 -0.01927 5.04992 R13 5.26179 -0.00002 0.00000 -0.01545 -0.01544 5.24636 R14 4.68408 -0.00031 0.00000 -0.03275 -0.03274 4.65134 R15 4.55570 -0.00038 0.00000 -0.03154 -0.03154 4.52415 R16 5.26267 -0.00006 0.00000 -0.01689 -0.01687 5.24580 R17 2.03267 0.00021 0.00000 0.00038 0.00035 2.03302 R18 2.03034 -0.00005 0.00000 0.00002 0.00001 2.03035 R19 5.06837 0.00021 0.00000 -0.01892 -0.01892 5.04945 R20 3.85276 -0.00024 0.00000 -0.03788 -0.03789 3.81487 R21 4.67984 -0.00028 0.00000 -0.03156 -0.03156 4.64828 R22 4.55280 -0.00034 0.00000 -0.02983 -0.02983 4.52297 R23 4.68019 -0.00026 0.00000 -0.03130 -0.03130 4.64890 R24 5.25838 -0.00001 0.00000 -0.01469 -0.01467 5.24371 R25 4.54999 -0.00031 0.00000 -0.02906 -0.02906 4.52093 R26 2.62271 0.00015 0.00000 0.00247 0.00247 2.62518 R27 2.03262 0.00023 0.00000 0.00040 0.00038 2.03300 R28 2.03043 -0.00003 0.00000 -0.00004 -0.00005 2.03038 R29 2.62227 0.00020 0.00000 0.00278 0.00277 2.62504 R30 2.03322 0.00004 0.00000 0.00011 0.00011 2.03333 R31 2.03268 0.00021 0.00000 0.00039 0.00036 2.03305 R32 2.03034 -0.00002 0.00000 0.00001 0.00000 2.03034 A1 2.07573 -0.00007 0.00000 -0.00117 -0.00119 2.07454 A2 2.07641 0.00010 0.00000 -0.00191 -0.00193 2.07449 A3 1.45309 0.00021 0.00000 0.00441 0.00442 1.45751 A4 2.20791 0.00025 0.00000 0.00946 0.00949 2.21740 A5 1.98816 0.00000 0.00000 -0.00197 -0.00198 1.98618 A6 2.29192 -0.00013 0.00000 0.00315 0.00315 2.29508 A7 1.52998 -0.00019 0.00000 -0.00177 -0.00179 1.52820 A8 1.49793 -0.00013 0.00000 -0.00029 -0.00030 1.49762 A9 1.43797 -0.00014 0.00000 0.00023 0.00022 1.43819 A10 2.13870 -0.00005 0.00000 0.00487 0.00489 2.14358 A11 0.84645 0.00006 0.00000 0.00485 0.00486 0.85131 A12 0.85577 0.00005 0.00000 0.00439 0.00441 0.86018 A13 0.75464 0.00011 0.00000 0.00508 0.00510 0.75975 A14 2.11193 -0.00025 0.00000 -0.00435 -0.00440 2.10752 A15 2.06050 0.00010 0.00000 0.00033 0.00032 2.06082 A16 1.68839 -0.00020 0.00000 -0.00434 -0.00435 1.68404 A17 1.87568 -0.00017 0.00000 -0.00467 -0.00467 1.87101 A18 2.06039 0.00009 0.00000 0.00037 0.00037 2.06076 A19 1.68806 -0.00019 0.00000 -0.00418 -0.00419 1.68387 A20 1.87525 -0.00017 0.00000 -0.00450 -0.00451 1.87074 A21 1.90341 0.00008 0.00000 0.00177 0.00177 1.90519 A22 1.50982 0.00009 0.00000 0.00049 0.00049 1.51031 A23 1.90360 0.00008 0.00000 0.00179 0.00179 1.90538 A24 1.51007 0.00009 0.00000 0.00055 0.00055 1.51062 A25 0.93415 -0.00004 0.00000 0.00361 0.00360 0.93775 A26 1.03670 -0.00002 0.00000 0.00356 0.00356 1.04026 A27 1.03681 -0.00003 0.00000 0.00354 0.00354 1.04035 A28 0.95633 0.00000 0.00000 0.00269 0.00269 0.95902 A29 2.07620 -0.00006 0.00000 -0.00127 -0.00129 2.07491 A30 2.07771 0.00002 0.00000 -0.00270 -0.00272 2.07499 A31 1.45363 0.00017 0.00000 0.00412 0.00412 1.45775 A32 2.20931 0.00021 0.00000 0.00903 0.00906 2.21837 A33 1.98815 0.00005 0.00000 -0.00187 -0.00189 1.98626 A34 2.29034 -0.00010 0.00000 0.00380 0.00380 2.29415 A35 1.52846 -0.00016 0.00000 -0.00109 -0.00110 1.52736 A36 1.49627 -0.00011 0.00000 0.00029 0.00028 1.49654 A37 1.43465 -0.00007 0.00000 0.00159 0.00158 1.43623 A38 2.13611 -0.00001 0.00000 0.00595 0.00597 2.14208 A39 0.84683 0.00006 0.00000 0.00474 0.00476 0.85159 A40 0.85587 0.00006 0.00000 0.00435 0.00436 0.86023 A41 0.75525 0.00009 0.00000 0.00482 0.00484 0.76008 A42 0.84645 0.00005 0.00000 0.00483 0.00484 0.85129 A43 0.85554 0.00006 0.00000 0.00451 0.00452 0.86006 A44 1.45322 0.00020 0.00000 0.00432 0.00432 1.45754 A45 2.29190 -0.00013 0.00000 0.00330 0.00330 2.29520 A46 0.75455 0.00011 0.00000 0.00509 0.00511 0.75966 A47 2.20808 0.00024 0.00000 0.00936 0.00939 2.21747 A48 1.52989 -0.00018 0.00000 -0.00161 -0.00162 1.52827 A49 1.43673 -0.00010 0.00000 0.00065 0.00063 1.43737 A50 1.49819 -0.00014 0.00000 -0.00028 -0.00029 1.49790 A51 2.13732 -0.00002 0.00000 0.00527 0.00529 2.14261 A52 2.07591 -0.00007 0.00000 -0.00115 -0.00118 2.07473 A53 2.07706 0.00005 0.00000 -0.00237 -0.00239 2.07467 A54 1.98789 0.00004 0.00000 -0.00172 -0.00173 1.98616 A55 0.93421 -0.00004 0.00000 0.00359 0.00359 0.93780 A56 1.03720 -0.00004 0.00000 0.00335 0.00335 1.04054 A57 1.68839 -0.00020 0.00000 -0.00433 -0.00433 1.68406 A58 1.90282 0.00009 0.00000 0.00192 0.00192 1.90474 A59 1.03658 -0.00001 0.00000 0.00370 0.00370 1.04028 A60 0.95651 0.00000 0.00000 0.00265 0.00265 0.95917 A61 1.87531 -0.00016 0.00000 -0.00447 -0.00448 1.87083 A62 1.50935 0.00009 0.00000 0.00060 0.00060 1.50995 A63 1.68828 -0.00019 0.00000 -0.00425 -0.00425 1.68403 A64 1.90335 0.00008 0.00000 0.00176 0.00176 1.90511 A65 1.87606 -0.00018 0.00000 -0.00478 -0.00479 1.87127 A66 1.50959 0.00009 0.00000 0.00058 0.00058 1.51017 A67 2.11193 -0.00025 0.00000 -0.00435 -0.00440 2.10752 A68 2.06021 0.00010 0.00000 0.00045 0.00044 2.06066 A69 2.06060 0.00009 0.00000 0.00025 0.00025 2.06085 A70 0.84673 0.00007 0.00000 0.00478 0.00479 0.85152 A71 0.85612 0.00004 0.00000 0.00423 0.00424 0.86037 A72 1.45331 0.00019 0.00000 0.00426 0.00426 1.45757 A73 2.28993 -0.00010 0.00000 0.00372 0.00372 2.29365 A74 0.75534 0.00009 0.00000 0.00480 0.00482 0.76016 A75 2.20880 0.00023 0.00000 0.00919 0.00922 2.21801 A76 1.52828 -0.00016 0.00000 -0.00121 -0.00122 1.52706 A77 1.43648 -0.00011 0.00000 0.00106 0.00105 1.43753 A78 1.49556 -0.00010 0.00000 0.00034 0.00033 1.49589 A79 2.13814 -0.00004 0.00000 0.00542 0.00544 2.14358 A80 2.07605 -0.00006 0.00000 -0.00128 -0.00131 2.07475 A81 2.07703 0.00007 0.00000 -0.00223 -0.00225 2.07478 A82 1.98849 0.00001 0.00000 -0.00213 -0.00215 1.98634 D1 3.11611 -0.00025 0.00000 -0.00508 -0.00505 3.11106 D2 0.31666 -0.00005 0.00000 0.00679 0.00680 0.32346 D3 2.33831 -0.00004 0.00000 0.00624 0.00624 2.34456 D4 1.98324 -0.00001 0.00000 0.00493 0.00493 1.98817 D5 -0.60743 -0.00019 0.00000 -0.01504 -0.01501 -0.62245 D6 2.87630 0.00001 0.00000 -0.00316 -0.00316 2.87314 D7 -1.38523 0.00002 0.00000 -0.00372 -0.00372 -1.38895 D8 -1.74030 0.00006 0.00000 -0.00503 -0.00503 -1.74533 D9 0.77791 -0.00020 0.00000 -0.01133 -0.01130 0.76661 D10 -2.02155 -0.00001 0.00000 0.00055 0.00055 -2.02099 D11 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D12 -0.35496 0.00004 0.00000 -0.00131 -0.00132 -0.35628 D13 1.18661 -0.00011 0.00000 -0.00943 -0.00941 1.17720 D14 -1.61284 0.00008 0.00000 0.00244 0.00244 -1.61040 D15 0.40881 0.00009 0.00000 0.00189 0.00189 0.41070 D16 0.05374 0.00013 0.00000 0.00058 0.00057 0.05432 D17 -0.39738 -0.00001 0.00000 0.00282 0.00284 -0.39454 D18 -0.85540 0.00000 0.00000 0.00228 0.00229 -0.85311 D19 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00021 D20 -2.14362 -0.00004 0.00000 0.00113 0.00114 -2.14247 D21 -2.54413 -0.00006 0.00000 -0.00119 -0.00119 -2.54532 D22 -3.00215 -0.00005 0.00000 -0.00173 -0.00173 -3.00389 D23 -2.14696 -0.00005 0.00000 -0.00400 -0.00402 -2.15098 D24 1.99282 -0.00009 0.00000 -0.00288 -0.00288 1.98994 D25 -3.09830 -0.00002 0.00000 -0.00044 -0.00046 -3.09876 D26 2.72686 -0.00002 0.00000 -0.00099 -0.00100 2.72585 D27 -2.70114 -0.00002 0.00000 -0.00326 -0.00329 -2.70442 D28 1.43865 -0.00005 0.00000 -0.00213 -0.00215 1.43650 D29 -2.07436 0.00008 0.00000 0.00221 0.00222 -2.07214 D30 -2.53238 0.00008 0.00000 0.00167 0.00167 -2.53071 D31 -1.67719 0.00008 0.00000 -0.00060 -0.00061 -1.67780 D32 2.46259 0.00005 0.00000 0.00053 0.00053 2.46312 D33 -3.11490 0.00024 0.00000 0.00462 0.00459 -3.11031 D34 0.60538 0.00020 0.00000 0.01610 0.01607 0.62145 D35 -0.77807 0.00021 0.00000 0.01142 0.01139 -0.76669 D36 -1.18603 0.00012 0.00000 0.00955 0.00952 -1.17651 D37 -0.31543 0.00004 0.00000 -0.00727 -0.00727 -0.32270 D38 -2.87833 0.00000 0.00000 0.00421 0.00421 -2.87412 D39 2.02140 0.00001 0.00000 -0.00047 -0.00047 2.02093 D40 1.61344 -0.00007 0.00000 -0.00234 -0.00234 1.61111 D41 -2.33661 0.00003 0.00000 -0.00682 -0.00682 -2.34343 D42 1.38367 -0.00001 0.00000 0.00466 0.00466 1.38833 D43 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D44 -0.40774 -0.00008 0.00000 -0.00189 -0.00189 -0.40963 D45 -1.98142 0.00000 0.00000 -0.00544 -0.00544 -1.98686 D46 1.73886 -0.00004 0.00000 0.00604 0.00604 1.74490 D47 0.35541 -0.00003 0.00000 0.00136 0.00136 0.35676 D48 -0.05255 -0.00012 0.00000 -0.00051 -0.00051 -0.05306 D49 -2.70146 -0.00002 0.00000 -0.00325 -0.00328 -2.70474 D50 -1.67754 0.00007 0.00000 -0.00062 -0.00063 -1.67817 D51 -0.00042 0.00000 0.00000 0.00004 0.00005 -0.00038 D52 -2.14752 -0.00005 0.00000 -0.00395 -0.00397 -2.15149 D53 1.43850 -0.00006 0.00000 -0.00227 -0.00229 1.43621 D54 2.46243 0.00004 0.00000 0.00035 0.00035 2.46278 D55 -2.14364 -0.00004 0.00000 0.00102 0.00103 -2.14261 D56 1.99244 -0.00009 0.00000 -0.00298 -0.00298 1.98946 D57 -3.09855 -0.00002 0.00000 -0.00044 -0.00046 -3.09901 D58 -2.07463 0.00008 0.00000 0.00218 0.00219 -2.07244 D59 -0.39752 0.00000 0.00000 0.00285 0.00287 -0.39465 D60 -2.54462 -0.00005 0.00000 -0.00115 -0.00115 -2.54576 D61 2.72664 -0.00001 0.00000 -0.00095 -0.00096 2.72568 D62 -2.53261 0.00008 0.00000 0.00168 0.00168 -2.53093 D63 -0.85550 0.00000 0.00000 0.00235 0.00236 -0.85314 D64 -3.00260 -0.00004 0.00000 -0.00165 -0.00165 -3.00425 D65 -0.90942 0.00011 0.00000 0.00536 0.00537 -0.90405 D66 2.70184 0.00000 0.00000 0.00310 0.00313 2.70497 D67 1.67721 -0.00008 0.00000 0.00073 0.00074 1.67795 D68 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00021 D69 2.14634 0.00004 0.00000 0.00392 0.00394 2.15028 D70 -1.43778 0.00004 0.00000 0.00200 0.00202 -1.43577 D71 -2.46241 -0.00004 0.00000 -0.00038 -0.00037 -2.46278 D72 2.14335 0.00004 0.00000 -0.00110 -0.00111 2.14225 D73 -1.99328 0.00008 0.00000 0.00282 0.00282 -1.99045 D74 3.09963 0.00000 0.00000 0.00020 0.00021 3.09984 D75 2.07500 -0.00008 0.00000 -0.00218 -0.00218 2.07283 D76 0.39758 0.00000 0.00000 -0.00290 -0.00291 0.39467 D77 2.54413 0.00004 0.00000 0.00102 0.00102 2.54515 D78 -2.72553 0.00000 0.00000 0.00077 0.00079 -2.72474 D79 2.53303 -0.00008 0.00000 -0.00160 -0.00161 2.53143 D80 0.85561 0.00000 0.00000 -0.00232 -0.00234 0.85327 D81 3.00216 0.00004 0.00000 0.00159 0.00159 3.00376 D82 -2.02394 -0.00010 0.00000 -0.00247 -0.00248 -2.02642 D83 0.39747 -0.00001 0.00000 -0.00288 -0.00290 0.39457 D84 0.85548 -0.00001 0.00000 -0.00235 -0.00237 0.85311 D85 -0.00042 0.00000 0.00000 0.00004 0.00005 -0.00038 D86 2.14268 0.00004 0.00000 -0.00088 -0.00089 2.14179 D87 2.54471 0.00003 0.00000 0.00097 0.00097 2.54568 D88 3.00272 0.00003 0.00000 0.00150 0.00150 3.00422 D89 2.14682 0.00004 0.00000 0.00389 0.00391 2.15073 D90 -1.99326 0.00009 0.00000 0.00297 0.00297 -1.99029 D91 3.09986 0.00000 0.00000 0.00021 0.00022 3.10008 D92 -2.72533 -0.00001 0.00000 0.00074 0.00075 -2.72457 D93 2.70196 0.00000 0.00000 0.00314 0.00317 2.70513 D94 -1.43812 0.00005 0.00000 0.00221 0.00223 -1.43589 D95 2.07529 -0.00008 0.00000 -0.00215 -0.00215 2.07314 D96 2.53329 -0.00008 0.00000 -0.00162 -0.00162 2.53167 D97 1.67739 -0.00008 0.00000 0.00078 0.00079 1.67819 D98 -2.46269 -0.00003 0.00000 -0.00015 -0.00014 -2.46283 D99 -2.02330 -0.00011 0.00000 -0.00251 -0.00251 -2.02580 D100 -0.91042 0.00013 0.00000 0.00569 0.00570 -0.90472 D101 0.00022 0.00000 0.00000 -0.00002 -0.00002 0.00020 D102 -0.35484 0.00004 0.00000 -0.00140 -0.00140 -0.35624 D103 0.77830 -0.00021 0.00000 -0.01143 -0.01141 0.76689 D104 -2.02096 -0.00001 0.00000 0.00045 0.00045 -2.02051 D105 0.40887 0.00008 0.00000 0.00180 0.00180 0.41067 D106 0.05381 0.00012 0.00000 0.00043 0.00042 0.05424 D107 1.18695 -0.00013 0.00000 -0.00961 -0.00958 1.17737 D108 -1.61231 0.00007 0.00000 0.00228 0.00228 -1.61003 D109 2.33854 -0.00004 0.00000 0.00634 0.00634 2.34489 D110 1.98349 -0.00001 0.00000 0.00496 0.00496 1.98845 D111 3.11662 -0.00025 0.00000 -0.00507 -0.00504 3.11158 D112 0.31736 -0.00006 0.00000 0.00681 0.00682 0.32418 D113 -1.38407 0.00001 0.00000 -0.00392 -0.00392 -1.38799 D114 -1.73913 0.00005 0.00000 -0.00530 -0.00530 -1.74443 D115 -0.60600 -0.00019 0.00000 -0.01533 -0.01530 -0.62130 D116 2.87793 0.00000 0.00000 -0.00345 -0.00344 2.87449 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D118 -0.40795 -0.00009 0.00000 -0.00193 -0.00193 -0.40988 D119 -2.33596 0.00002 0.00000 -0.00678 -0.00678 -2.34274 D120 1.38512 -0.00002 0.00000 0.00439 0.00439 1.38951 D121 0.35533 -0.00003 0.00000 0.00131 0.00131 0.35664 D122 -0.05273 -0.00013 0.00000 -0.00062 -0.00062 -0.05335 D123 -1.98074 -0.00001 0.00000 -0.00547 -0.00547 -1.98621 D124 1.74034 -0.00006 0.00000 0.00570 0.00570 1.74605 D125 -0.77830 0.00021 0.00000 0.01143 0.01141 -0.76689 D126 -1.18636 0.00012 0.00000 0.00950 0.00948 -1.17688 D127 -3.11437 0.00023 0.00000 0.00465 0.00463 -3.10974 D128 0.60672 0.00019 0.00000 0.01583 0.01580 0.62251 D129 2.02088 0.00002 0.00000 -0.00042 -0.00042 2.02047 D130 1.61282 -0.00008 0.00000 -0.00235 -0.00235 1.61048 D131 -0.31519 0.00004 0.00000 -0.00719 -0.00720 -0.32238 D132 -2.87729 -0.00001 0.00000 0.00398 0.00397 -2.87331 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.018393 0.001800 NO RMS Displacement 0.003710 0.001200 NO Predicted change in Energy=-7.401920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982391 -1.206917 -0.237015 2 6 0 -1.401530 0.001013 0.306290 3 1 0 -1.304376 -2.123652 0.224872 4 1 0 -0.852778 -1.279750 -1.301107 5 6 0 -0.980231 1.208240 -0.236551 6 1 0 -1.768172 0.001208 1.317883 7 1 0 -1.299773 2.125593 0.225793 8 1 0 -0.849442 1.281444 -1.300461 9 6 0 0.980465 -1.208364 0.236990 10 6 0 1.401452 -0.001139 -0.306351 11 1 0 1.301116 -2.125708 -0.224581 12 1 0 0.849903 -1.280906 1.300988 13 6 0 0.982267 1.206780 0.236651 14 1 0 1.767642 -0.001641 -1.318110 15 1 0 1.302872 2.123537 -0.226173 16 1 0 0.852872 1.280225 1.300708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389227 0.000000 3 H 1.075834 2.128443 0.000000 4 H 1.074428 2.127254 1.801312 0.000000 5 C 2.415158 1.389088 3.379273 2.709173 0.000000 6 H 2.120077 1.075987 2.434093 3.055799 2.119916 7 H 3.379430 2.128539 4.249248 3.758669 1.075827 8 H 2.709342 2.127429 3.758762 2.561197 1.074416 9 C 2.019278 2.672320 2.461381 2.394079 3.147784 10 C 2.672343 2.869153 3.479765 2.775957 2.672056 11 H 2.461450 3.479807 2.643975 2.552217 4.039789 12 H 2.393372 2.775192 2.551307 3.109666 3.450981 13 C 3.148043 2.672304 4.039883 3.451800 2.018743 14 H 3.191260 3.561227 4.039929 2.915554 3.191300 15 H 4.039117 3.478852 5.003978 4.169493 2.459763 16 H 3.452341 2.776252 4.171033 4.028915 2.393453 6 7 8 9 10 6 H 0.000000 7 H 2.434147 0.000000 8 H 3.055945 1.801343 0.000000 9 C 3.191614 4.039168 3.451298 0.000000 10 C 3.561552 3.478905 2.774851 1.389187 0.000000 11 H 4.040234 5.004100 4.170264 1.075818 2.128508 12 H 2.915204 4.169099 4.027524 1.074431 2.127334 13 C 3.191767 2.460090 2.392372 2.415145 1.389113 14 H 4.410266 4.039529 2.914747 2.119945 1.075989 15 H 4.039765 2.641597 2.548660 3.379353 2.128472 16 H 2.916513 2.550288 3.108690 2.709401 2.127315 11 12 13 14 15 11 H 0.000000 12 H 1.801290 0.000000 13 C 3.379330 2.709043 0.000000 14 H 2.434155 3.055886 2.119995 0.000000 15 H 4.249245 3.758674 1.075842 2.434074 0.000000 16 H 3.758697 2.561132 1.074409 3.055846 1.801400 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 -0.978590 1.206027 0.256274 2 6 0 -1.407289 -0.002294 -0.278637 3 1 0 -1.310408 2.122458 -0.199213 4 1 0 -0.828113 1.279024 1.317605 5 6 0 -0.974328 -1.209127 0.255840 6 1 0 -1.793777 -0.002858 -1.282815 7 1 0 -1.302109 -2.126781 -0.200094 8 1 0 -0.822552 -1.282167 1.316971 9 6 0 0.974551 1.209166 -0.256288 10 6 0 1.407209 0.002334 0.278695 11 1 0 1.303426 2.126811 0.198852 12 1 0 0.823001 1.281543 -1.317512 13 6 0 0.978470 -1.205976 -0.255911 14 1 0 1.793250 0.003205 1.283048 15 1 0 1.308927 -2.122430 0.200538 16 1 0 0.828214 -1.279584 -1.317212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830414 4.0465277 2.4745826 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 231.8263166249 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) = -231.619292041 A.U. after 11 cycles Convg = 0.4184D-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 -0.000218445 0.000583741 -0.000202210 2 6 -0.001229777 -0.000063943 0.000433021 3 1 0.000460410 -0.000230839 0.000174588 4 1 0.000120289 -0.000006413 0.000116207 5 6 -0.000094112 -0.000459194 -0.000226782 6 1 -0.000240768 -0.000003366 -0.000110218 7 1 0.000383176 0.000210489 0.000155966 8 1 -0.000001980 -0.000019854 0.000099370 9 6 0.000150446 0.000554651 0.000226169 10 6 0.001232513 -0.000066983 -0.000437445 11 1 -0.000463371 -0.000230720 -0.000192048 12 1 -0.000049453 0.000005143 -0.000110479 13 6 0.000154529 -0.000484666 0.000194148 14 1 0.000252678 0.000007091 0.000114328 15 1 -0.000372661 0.000209456 -0.000132003 16 1 -0.000083473 -0.000004593 -0.000102611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232513 RMS 0.000354467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215962 RMS 0.000081881 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02294 0.00744 0.01739 0.01891 0.02039 Eigenvalues --- 0.02391 0.03235 0.03704 0.03713 0.04012 Eigenvalues --- 0.04158 0.04192 0.04425 0.04870 0.04951 Eigenvalues --- 0.04974 0.05184 0.05787 0.05983 0.06116 Eigenvalues --- 0.06784 0.06810 0.06834 0.09617 0.10208 Eigenvalues --- 0.10344 0.10573 0.12768 0.24742 0.24873 Eigenvalues --- 0.25012 0.26199 0.26938 0.27502 0.27951 Eigenvalues --- 0.28209 0.31667 0.32337 0.32426 0.33075 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 -0.31557 0.31234 -0.23805 -0.23760 0.23422 R14 R25 R22 R7 R15 1 0.23373 -0.16526 -0.16240 0.16176 0.15863 RFO step: Lambda0=2.599590191D-09 Lambda=-1.72365750D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073038 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 -0.00007 0.00000 0.00027 0.00027 2.62553 R2 2.03303 0.00012 0.00000 0.00013 0.00013 2.03316 R3 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 R4 3.81588 0.00007 0.00000 -0.00204 -0.00204 3.81384 R5 5.05000 0.00019 0.00000 0.00121 0.00121 5.05120 R6 4.65147 -0.00006 0.00000 -0.00403 -0.00403 4.64744 R7 4.52282 -0.00008 0.00000 -0.00332 -0.00332 4.51950 R8 2.62500 -0.00002 0.00000 0.00036 0.00036 2.62536 R9 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R10 5.04995 0.00020 0.00000 0.00128 0.00128 5.05124 R11 5.24435 0.00004 0.00000 -0.00051 -0.00050 5.24385 R12 5.04992 0.00021 0.00000 0.00136 0.00136 5.05128 R13 5.24636 0.00005 0.00000 -0.00066 -0.00066 5.24570 R14 4.65134 -0.00007 0.00000 -0.00407 -0.00407 4.64726 R15 4.52415 -0.00010 0.00000 -0.00374 -0.00374 4.52041 R16 5.24580 0.00003 0.00000 -0.00096 -0.00096 5.24484 R17 2.03302 0.00011 0.00000 0.00013 0.00013 2.03315 R18 2.03035 -0.00006 0.00000 -0.00016 -0.00015 2.03020 R19 5.04945 0.00022 0.00000 0.00149 0.00149 5.05095 R20 3.81487 0.00007 0.00000 -0.00172 -0.00172 3.81315 R21 4.64828 -0.00004 0.00000 -0.00331 -0.00331 4.64496 R22 4.52297 -0.00009 0.00000 -0.00324 -0.00324 4.51973 R23 4.64890 -0.00004 0.00000 -0.00332 -0.00332 4.64558 R24 5.24371 0.00006 0.00000 -0.00003 -0.00003 5.24367 R25 4.52093 -0.00007 0.00000 -0.00272 -0.00273 4.51820 R26 2.62518 -0.00005 0.00000 0.00029 0.00030 2.62548 R27 2.03300 0.00012 0.00000 0.00013 0.00013 2.03313 R28 2.03038 -0.00005 0.00000 -0.00017 -0.00017 2.03021 R29 2.62504 -0.00003 0.00000 0.00034 0.00034 2.62538 R30 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R31 2.03305 0.00011 0.00000 0.00012 0.00012 2.03317 R32 2.03034 -0.00004 0.00000 -0.00016 -0.00015 2.03018 A1 2.07454 -0.00005 0.00000 0.00045 0.00046 2.07500 A2 2.07449 0.00011 0.00000 0.00004 0.00004 2.07453 A3 1.45751 0.00017 0.00000 0.00170 0.00170 1.45921 A4 2.21740 0.00014 0.00000 0.00206 0.00206 2.21946 A5 1.98618 0.00000 0.00000 0.00000 0.00000 1.98618 A6 2.29508 -0.00016 0.00000 -0.00163 -0.00163 2.29345 A7 1.52820 -0.00015 0.00000 -0.00215 -0.00215 1.52605 A8 1.49762 -0.00011 0.00000 -0.00116 -0.00116 1.49647 A9 1.43819 -0.00011 0.00000 -0.00100 -0.00100 1.43720 A10 2.14358 -0.00008 0.00000 -0.00067 -0.00067 2.14291 A11 0.85131 -0.00002 0.00000 0.00036 0.00036 0.85167 A12 0.86018 -0.00002 0.00000 0.00010 0.00010 0.86028 A13 0.75975 0.00003 0.00000 0.00065 0.00065 0.76039 A14 2.10752 -0.00020 0.00000 -0.00149 -0.00150 2.10603 A15 2.06082 0.00008 0.00000 0.00042 0.00042 2.06123 A16 1.68404 -0.00017 0.00000 -0.00169 -0.00169 1.68235 A17 1.87101 -0.00014 0.00000 -0.00165 -0.00165 1.86936 A18 2.06076 0.00008 0.00000 0.00047 0.00047 2.06123 A19 1.68387 -0.00017 0.00000 -0.00159 -0.00159 1.68228 A20 1.87074 -0.00014 0.00000 -0.00157 -0.00157 1.86917 A21 1.90519 0.00007 0.00000 0.00086 0.00086 1.90604 A22 1.51031 0.00008 0.00000 0.00089 0.00089 1.51120 A23 1.90538 0.00007 0.00000 0.00088 0.00088 1.90627 A24 1.51062 0.00008 0.00000 0.00091 0.00091 1.51153 A25 0.93775 -0.00011 0.00000 -0.00057 -0.00057 0.93718 A26 1.04026 -0.00009 0.00000 -0.00044 -0.00044 1.03982 A27 1.04035 -0.00009 0.00000 -0.00047 -0.00047 1.03987 A28 0.95902 -0.00006 0.00000 -0.00037 -0.00037 0.95865 A29 2.07491 -0.00005 0.00000 0.00037 0.00037 2.07528 A30 2.07499 0.00006 0.00000 -0.00015 -0.00015 2.07484 A31 1.45775 0.00016 0.00000 0.00158 0.00158 1.45933 A32 2.21837 0.00012 0.00000 0.00183 0.00183 2.22020 A33 1.98626 0.00002 0.00000 -0.00004 -0.00004 1.98622 A34 2.29415 -0.00014 0.00000 -0.00137 -0.00137 2.29278 A35 1.52736 -0.00012 0.00000 -0.00184 -0.00184 1.52552 A36 1.49654 -0.00010 0.00000 -0.00091 -0.00091 1.49563 A37 1.43623 -0.00007 0.00000 -0.00048 -0.00048 1.43574 A38 2.14208 -0.00005 0.00000 -0.00024 -0.00024 2.14184 A39 0.85159 -0.00002 0.00000 0.00028 0.00028 0.85187 A40 0.86023 -0.00001 0.00000 0.00008 0.00008 0.86031 A41 0.76008 0.00002 0.00000 0.00055 0.00055 0.76063 A42 0.85129 -0.00002 0.00000 0.00036 0.00036 0.85165 A43 0.86006 -0.00001 0.00000 0.00014 0.00014 0.86020 A44 1.45754 0.00017 0.00000 0.00167 0.00167 1.45921 A45 2.29520 -0.00016 0.00000 -0.00162 -0.00163 2.29358 A46 0.75966 0.00003 0.00000 0.00067 0.00067 0.76034 A47 2.21747 0.00014 0.00000 0.00202 0.00202 2.21949 A48 1.52827 -0.00014 0.00000 -0.00213 -0.00213 1.52614 A49 1.43737 -0.00009 0.00000 -0.00073 -0.00073 1.43664 A50 1.49790 -0.00012 0.00000 -0.00121 -0.00121 1.49669 A51 2.14261 -0.00006 0.00000 -0.00037 -0.00037 2.14224 A52 2.07473 -0.00005 0.00000 0.00042 0.00042 2.07515 A53 2.07467 0.00008 0.00000 -0.00007 -0.00007 2.07460 A54 1.98616 0.00002 0.00000 0.00003 0.00003 1.98619 A55 0.93780 -0.00011 0.00000 -0.00058 -0.00058 0.93722 A56 1.04054 -0.00010 0.00000 -0.00052 -0.00052 1.04002 A57 1.68406 -0.00017 0.00000 -0.00164 -0.00164 1.68242 A58 1.90474 0.00007 0.00000 0.00093 0.00093 1.90568 A59 1.04028 -0.00008 0.00000 -0.00042 -0.00042 1.03986 A60 0.95917 -0.00006 0.00000 -0.00039 -0.00039 0.95878 A61 1.87083 -0.00013 0.00000 -0.00156 -0.00156 1.86926 A62 1.50995 0.00008 0.00000 0.00094 0.00094 1.51089 A63 1.68403 -0.00016 0.00000 -0.00166 -0.00166 1.68237 A64 1.90511 0.00007 0.00000 0.00088 0.00088 1.90599 A65 1.87127 -0.00014 0.00000 -0.00170 -0.00170 1.86957 A66 1.51017 0.00009 0.00000 0.00094 0.00094 1.51111 A67 2.10752 -0.00020 0.00000 -0.00149 -0.00149 2.10603 A68 2.06066 0.00009 0.00000 0.00049 0.00049 2.06114 A69 2.06085 0.00008 0.00000 0.00040 0.00040 2.06125 A70 0.85152 -0.00002 0.00000 0.00029 0.00029 0.85181 A71 0.86037 -0.00002 0.00000 0.00003 0.00003 0.86040 A72 1.45757 0.00016 0.00000 0.00163 0.00163 1.45921 A73 2.29365 -0.00014 0.00000 -0.00133 -0.00133 2.29232 A74 0.76016 0.00002 0.00000 0.00052 0.00052 0.76068 A75 2.21801 0.00013 0.00000 0.00191 0.00191 2.21992 A76 1.52706 -0.00013 0.00000 -0.00184 -0.00184 1.52522 A77 1.43753 -0.00009 0.00000 -0.00081 -0.00081 1.43671 A78 1.49589 -0.00009 0.00000 -0.00082 -0.00082 1.49507 A79 2.14358 -0.00008 0.00000 -0.00062 -0.00062 2.14296 A80 2.07475 -0.00005 0.00000 0.00041 0.00041 2.07515 A81 2.07478 0.00009 0.00000 -0.00003 -0.00003 2.07474 A82 1.98634 0.00000 0.00000 -0.00007 -0.00007 1.98627 D1 3.11106 -0.00019 0.00000 -0.00261 -0.00261 3.10845 D2 0.32346 -0.00010 0.00000 -0.00079 -0.00079 0.32266 D3 2.34456 -0.00010 0.00000 -0.00067 -0.00067 2.34389 D4 1.98817 -0.00005 0.00000 -0.00050 -0.00050 1.98768 D5 -0.62245 -0.00008 0.00000 -0.00171 -0.00170 -0.62415 D6 2.87314 0.00000 0.00000 0.00011 0.00011 2.87324 D7 -1.38895 0.00000 0.00000 0.00023 0.00023 -1.38872 D8 -1.74533 0.00005 0.00000 0.00041 0.00041 -1.74493 D9 0.76661 -0.00009 0.00000 -0.00194 -0.00194 0.76467 D10 -2.02099 0.00000 0.00000 -0.00013 -0.00013 -2.02112 D11 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D12 -0.35628 0.00005 0.00000 0.00017 0.00017 -0.35611 D13 1.17720 -0.00004 0.00000 -0.00159 -0.00159 1.17562 D14 -1.61040 0.00004 0.00000 0.00023 0.00023 -1.61017 D15 0.41070 0.00005 0.00000 0.00035 0.00035 0.41105 D16 0.05432 0.00009 0.00000 0.00052 0.00052 0.05484 D17 -0.39454 -0.00003 0.00000 0.00036 0.00036 -0.39419 D18 -0.85311 -0.00003 0.00000 0.00028 0.00028 -0.85283 D19 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D20 -2.14247 -0.00003 0.00000 0.00002 0.00002 -2.14245 D21 -2.54532 -0.00006 0.00000 -0.00123 -0.00123 -2.54654 D22 -3.00389 -0.00006 0.00000 -0.00131 -0.00130 -3.00519 D23 -2.15098 -0.00003 0.00000 -0.00158 -0.00158 -2.15256 D24 1.98994 -0.00007 0.00000 -0.00157 -0.00156 1.98838 D25 -3.09876 -0.00002 0.00000 -0.00014 -0.00014 -3.09890 D26 2.72585 -0.00002 0.00000 -0.00022 -0.00022 2.72564 D27 -2.70442 0.00000 0.00000 -0.00049 -0.00049 -2.70492 D28 1.43650 -0.00003 0.00000 -0.00048 -0.00048 1.43602 D29 -2.07214 0.00004 0.00000 0.00055 0.00055 -2.07159 D30 -2.53071 0.00004 0.00000 0.00047 0.00047 -2.53024 D31 -1.67780 0.00006 0.00000 0.00020 0.00020 -1.67760 D32 2.46312 0.00003 0.00000 0.00021 0.00021 2.46333 D33 -3.11031 0.00017 0.00000 0.00244 0.00244 -3.10787 D34 0.62145 0.00009 0.00000 0.00212 0.00212 0.62357 D35 -0.76669 0.00009 0.00000 0.00198 0.00198 -0.76470 D36 -1.17651 0.00005 0.00000 0.00161 0.00160 -1.17490 D37 -0.32270 0.00009 0.00000 0.00062 0.00062 -0.32208 D38 -2.87412 0.00001 0.00000 0.00030 0.00030 -2.87383 D39 2.02093 0.00001 0.00000 0.00016 0.00016 2.02109 D40 1.61111 -0.00004 0.00000 -0.00022 -0.00022 1.61089 D41 -2.34343 0.00009 0.00000 0.00045 0.00044 -2.34298 D42 1.38833 0.00001 0.00000 0.00012 0.00012 1.38845 D43 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D44 -0.40963 -0.00004 0.00000 -0.00039 -0.00039 -0.41002 D45 -1.98686 0.00004 0.00000 0.00028 0.00028 -1.98658 D46 1.74490 -0.00004 0.00000 -0.00005 -0.00005 1.74485 D47 0.35676 -0.00004 0.00000 -0.00018 -0.00018 0.35658 D48 -0.05306 -0.00009 0.00000 -0.00056 -0.00056 -0.05362 D49 -2.70474 0.00000 0.00000 -0.00044 -0.00044 -2.70518 D50 -1.67817 0.00006 0.00000 0.00027 0.00027 -1.67790 D51 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D52 -2.15149 -0.00003 0.00000 -0.00147 -0.00147 -2.15297 D53 1.43621 -0.00003 0.00000 -0.00050 -0.00050 1.43571 D54 2.46278 0.00003 0.00000 0.00021 0.00021 2.46299 D55 -2.14261 -0.00004 0.00000 -0.00003 -0.00003 -2.14264 D56 1.98946 -0.00007 0.00000 -0.00153 -0.00153 1.98793 D57 -3.09901 -0.00002 0.00000 -0.00009 -0.00009 -3.09911 D58 -2.07244 0.00004 0.00000 0.00061 0.00061 -2.07183 D59 -0.39465 -0.00002 0.00000 0.00037 0.00037 -0.39427 D60 -2.54576 -0.00005 0.00000 -0.00113 -0.00113 -2.54689 D61 2.72568 -0.00002 0.00000 -0.00018 -0.00018 2.72550 D62 -2.53093 0.00004 0.00000 0.00052 0.00052 -2.53041 D63 -0.85314 -0.00003 0.00000 0.00029 0.00029 -0.85285 D64 -3.00425 -0.00006 0.00000 -0.00122 -0.00122 -3.00547 D65 -0.90405 0.00004 0.00000 0.00061 0.00061 -0.90344 D66 2.70497 -0.00002 0.00000 0.00041 0.00041 2.70538 D67 1.67795 -0.00007 0.00000 -0.00016 -0.00016 1.67779 D68 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D69 2.15028 0.00003 0.00000 0.00159 0.00159 2.15187 D70 -1.43577 0.00002 0.00000 0.00037 0.00037 -1.43539 D71 -2.46278 -0.00003 0.00000 -0.00020 -0.00020 -2.46298 D72 2.14225 0.00003 0.00000 -0.00003 -0.00003 2.14221 D73 -1.99045 0.00006 0.00000 0.00155 0.00155 -1.98890 D74 3.09984 0.00001 0.00000 0.00003 0.00003 3.09987 D75 2.07283 -0.00004 0.00000 -0.00055 -0.00055 2.07228 D76 0.39467 0.00002 0.00000 -0.00038 -0.00038 0.39429 D77 2.54515 0.00005 0.00000 0.00120 0.00120 2.54636 D78 -2.72474 0.00001 0.00000 0.00012 0.00012 -2.72463 D79 2.53143 -0.00004 0.00000 -0.00046 -0.00046 2.53097 D80 0.85327 0.00002 0.00000 -0.00029 -0.00029 0.85298 D81 3.00376 0.00005 0.00000 0.00129 0.00129 3.00505 D82 -2.02642 -0.00007 0.00000 -0.00096 -0.00097 -2.02739 D83 0.39457 0.00002 0.00000 -0.00037 -0.00037 0.39421 D84 0.85311 0.00002 0.00000 -0.00027 -0.00027 0.85284 D85 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D86 2.14179 0.00004 0.00000 0.00008 0.00008 2.14187 D87 2.54568 0.00005 0.00000 0.00110 0.00110 2.54678 D88 3.00422 0.00005 0.00000 0.00120 0.00120 3.00541 D89 2.15073 0.00003 0.00000 0.00150 0.00150 2.15223 D90 -1.99029 0.00007 0.00000 0.00155 0.00155 -1.98874 D91 3.10008 0.00001 0.00000 -0.00001 -0.00001 3.10007 D92 -2.72457 0.00001 0.00000 0.00009 0.00009 -2.72449 D93 2.70513 -0.00002 0.00000 0.00039 0.00039 2.70551 D94 -1.43589 0.00003 0.00000 0.00044 0.00044 -1.43545 D95 2.07314 -0.00004 0.00000 -0.00061 -0.00061 2.07253 D96 2.53167 -0.00004 0.00000 -0.00051 -0.00051 2.53116 D97 1.67819 -0.00006 0.00000 -0.00021 -0.00021 1.67797 D98 -2.46283 -0.00002 0.00000 -0.00016 -0.00016 -2.46299 D99 -2.02580 -0.00007 0.00000 -0.00097 -0.00097 -2.02677 D100 -0.90472 0.00005 0.00000 0.00065 0.00065 -0.90407 D101 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D102 -0.35624 0.00005 0.00000 0.00016 0.00016 -0.35608 D103 0.76689 -0.00009 0.00000 -0.00199 -0.00199 0.76490 D104 -2.02051 -0.00001 0.00000 -0.00018 -0.00018 -2.02068 D105 0.41067 0.00004 0.00000 0.00035 0.00035 0.41102 D106 0.05424 0.00009 0.00000 0.00052 0.00052 0.05476 D107 1.17737 -0.00005 0.00000 -0.00163 -0.00162 1.17574 D108 -1.61003 0.00004 0.00000 0.00019 0.00019 -1.60984 D109 2.34489 -0.00010 0.00000 -0.00071 -0.00071 2.34417 D110 1.98845 -0.00006 0.00000 -0.00054 -0.00054 1.98791 D111 3.11158 -0.00019 0.00000 -0.00269 -0.00268 3.10889 D112 0.32418 -0.00011 0.00000 -0.00087 -0.00087 0.32331 D113 -1.38799 0.00000 0.00000 -0.00002 -0.00002 -1.38801 D114 -1.74443 0.00004 0.00000 0.00015 0.00015 -1.74428 D115 -0.62130 -0.00009 0.00000 -0.00200 -0.00199 -0.62329 D116 2.87449 -0.00001 0.00000 -0.00018 -0.00018 2.87431 D117 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -0.40988 -0.00005 0.00000 -0.00036 -0.00036 -0.41025 D119 -2.34274 0.00008 0.00000 0.00037 0.00037 -2.34238 D120 1.38951 0.00000 0.00000 -0.00016 -0.00016 1.38935 D121 0.35664 -0.00004 0.00000 -0.00017 -0.00017 0.35647 D122 -0.05335 -0.00009 0.00000 -0.00053 -0.00053 -0.05388 D123 -1.98621 0.00003 0.00000 0.00020 0.00020 -1.98601 D124 1.74605 -0.00005 0.00000 -0.00033 -0.00033 1.74572 D125 -0.76689 0.00009 0.00000 0.00200 0.00200 -0.76489 D126 -1.17688 0.00004 0.00000 0.00164 0.00164 -1.17524 D127 -3.10974 0.00017 0.00000 0.00237 0.00237 -3.10737 D128 0.62251 0.00009 0.00000 0.00184 0.00184 0.62436 D129 2.02047 0.00001 0.00000 0.00021 0.00021 2.02067 D130 1.61048 -0.00004 0.00000 -0.00015 -0.00015 1.61032 D131 -0.32238 0.00009 0.00000 0.00057 0.00057 -0.32181 D132 -2.87331 0.00000 0.00000 0.00005 0.00005 -2.87327 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.004127 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-8.609342D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981977 -1.206493 -0.236460 2 6 0 -1.402857 0.001040 0.306743 3 1 0 -1.302239 -2.123929 0.225389 4 1 0 -0.851691 -1.279149 -1.300390 5 6 0 -0.979886 1.207926 -0.236045 6 1 0 -1.770024 0.001207 1.318111 7 1 0 -1.297937 2.125922 0.226208 8 1 0 -0.848856 1.280847 -1.299863 9 6 0 0.980033 -1.208014 0.236447 10 6 0 1.402791 -0.001184 -0.306796 11 1 0 1.298933 -2.126044 -0.225138 12 1 0 0.849058 -1.280324 1.300319 13 6 0 0.981925 1.206393 0.236120 14 1 0 1.769554 -0.001654 -1.318314 15 1 0 1.301098 2.123805 -0.226544 16 1 0 0.851972 1.279615 1.300042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389369 0.000000 3 H 1.075900 2.128905 0.000000 4 H 1.074337 2.127332 1.801291 0.000000 5 C 2.414419 1.389279 3.379066 2.708284 0.000000 6 H 2.120436 1.075954 2.434967 3.056009 2.120351 7 H 3.379183 2.128994 4.249853 3.758210 1.075896 8 H 2.708395 2.127441 3.758250 2.559997 1.074334 9 C 2.018199 2.672999 2.459225 2.392099 3.146633 10 C 2.672982 2.871950 3.479433 2.775448 2.672845 11 H 2.459319 3.479519 2.639900 2.549231 4.038377 12 H 2.391616 2.774925 2.548572 3.107448 3.449179 13 C 3.146786 2.673023 4.038387 3.449773 2.017832 14 H 3.192642 3.564408 4.040170 2.916031 3.192774 15 H 4.037748 3.478778 5.002484 4.167462 2.458010 16 H 3.450353 2.775906 4.168886 4.026411 2.391737 6 7 8 9 10 6 H 0.000000 7 H 2.435063 0.000000 8 H 3.056111 1.801310 0.000000 9 C 3.192965 4.037869 3.449567 0.000000 10 C 3.564700 3.478880 2.774833 1.389344 0.000000 11 H 4.040459 5.002665 4.168325 1.075888 2.128963 12 H 2.915858 4.167231 4.025351 1.074340 2.127354 13 C 3.193181 2.458334 2.390930 2.414408 1.389291 14 H 4.413542 4.040003 2.915685 2.120360 1.075957 15 H 4.040194 2.638176 2.546545 3.379121 2.128934 16 H 2.917107 2.547835 3.106818 2.708493 2.127387 11 12 13 14 15 11 H 0.000000 12 H 1.801290 0.000000 13 C 3.379111 2.708124 0.000000 14 H 2.435066 3.056067 2.120378 0.000000 15 H 4.249850 3.758157 1.075906 2.434952 0.000000 16 H 3.758252 2.559940 1.074327 3.056042 1.801343 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 -0.977172 1.206263 0.256500 2 6 0 -1.408849 -0.001370 -0.277937 3 1 0 -1.307016 2.123622 -0.198712 4 1 0 -0.825128 1.278975 1.317535 5 6 0 -0.974599 -1.208155 0.256098 6 1 0 -1.796661 -0.001639 -1.281570 7 1 0 -1.301869 -2.126228 -0.199519 8 1 0 -0.821784 -1.281020 1.317010 9 6 0 0.974736 1.208169 -0.256509 10 6 0 1.408782 0.001440 0.277986 11 1 0 1.302840 2.126277 0.198423 12 1 0 0.821975 1.280423 -1.317475 13 6 0 0.977125 -1.206238 -0.256165 14 1 0 1.796192 0.002013 1.281776 15 1 0 1.305897 -2.123572 0.199885 16 1 0 0.825415 -1.279515 -1.317198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853311 4.0455578 2.4746125 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 231.8341928511 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) = -231.619306296 A.U. after 8 cycles Convg = 0.8111D-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 -0.000264743 0.000446171 -0.000167759 2 6 -0.000724115 -0.000040566 0.000301555 3 1 0.000346579 -0.000167245 0.000118328 4 1 0.000029259 -0.000003447 0.000042630 5 6 -0.000178716 -0.000371038 -0.000187407 6 1 -0.000224128 -0.000000245 -0.000098894 7 1 0.000290984 0.000151679 0.000107091 8 1 -0.000051213 -0.000013777 0.000035017 9 6 0.000220503 0.000439653 0.000188605 10 6 0.000725500 -0.000044106 -0.000306567 11 1 -0.000352846 -0.000167302 -0.000131792 12 1 0.000020198 -0.000000988 -0.000039421 13 6 0.000215971 -0.000375170 0.000159393 14 1 0.000235053 0.000002811 0.000102812 15 1 -0.000277667 0.000150946 -0.000087581 16 1 -0.000010617 -0.000007376 -0.000036009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725500 RMS 0.000246904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141525 RMS 0.000057747 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02291 0.01477 0.01739 0.01892 0.02044 Eigenvalues --- 0.02382 0.02910 0.03235 0.03705 0.03986 Eigenvalues --- 0.04117 0.04178 0.04193 0.04488 0.04950 Eigenvalues --- 0.04969 0.05180 0.05410 0.05791 0.05984 Eigenvalues --- 0.06120 0.06814 0.06841 0.09620 0.10209 Eigenvalues --- 0.10214 0.10573 0.11616 0.24751 0.24873 Eigenvalues --- 0.25022 0.26001 0.26942 0.27512 0.27793 Eigenvalues --- 0.28209 0.31659 0.32342 0.32408 0.33074 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 -0.31865 0.30926 -0.24069 -0.24024 0.23119 R14 R25 R22 R7 R15 1 0.23069 -0.16780 -0.16510 0.15890 0.15561 RFO step: Lambda0=1.446854891D-09 Lambda=-2.47333326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144034 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 -0.00008 0.00000 0.00015 0.00015 2.62568 R2 2.03316 0.00008 0.00000 0.00014 0.00014 2.03330 R3 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02997 R4 3.81384 0.00007 0.00000 -0.00150 -0.00150 3.81235 R5 5.05120 0.00013 0.00000 0.00360 0.00361 5.05481 R6 4.64744 -0.00003 0.00000 -0.00687 -0.00688 4.64056 R7 4.51950 -0.00002 0.00000 -0.00385 -0.00385 4.51565 R8 2.62536 -0.00004 0.00000 0.00033 0.00033 2.62569 R9 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R10 5.05124 0.00013 0.00000 0.00371 0.00371 5.05494 R11 5.24385 0.00003 0.00000 0.00062 0.00062 5.24447 R12 5.05128 0.00014 0.00000 0.00379 0.00380 5.05508 R13 5.24570 0.00004 0.00000 -0.00009 -0.00009 5.24561 R14 4.64726 -0.00004 0.00000 -0.00685 -0.00686 4.64041 R15 4.52041 -0.00003 0.00000 -0.00479 -0.00479 4.51562 R16 5.24484 0.00003 0.00000 -0.00049 -0.00049 5.24435 R17 2.03315 0.00007 0.00000 0.00017 0.00017 2.03331 R18 2.03020 -0.00004 0.00000 -0.00019 -0.00019 2.03001 R19 5.05095 0.00014 0.00000 0.00404 0.00404 5.05499 R20 3.81315 0.00007 0.00000 -0.00105 -0.00105 3.81210 R21 4.64496 -0.00002 0.00000 -0.00532 -0.00532 4.63964 R22 4.51973 -0.00003 0.00000 -0.00401 -0.00401 4.51571 R23 4.64558 -0.00002 0.00000 -0.00548 -0.00548 4.64010 R24 5.24367 0.00005 0.00000 0.00142 0.00142 5.24509 R25 4.51820 -0.00001 0.00000 -0.00285 -0.00285 4.51535 R26 2.62548 -0.00007 0.00000 0.00019 0.00018 2.62566 R27 2.03313 0.00008 0.00000 0.00016 0.00016 2.03330 R28 2.03021 -0.00003 0.00000 -0.00023 -0.00022 2.02999 R29 2.62538 -0.00005 0.00000 0.00031 0.00031 2.62569 R30 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R31 2.03317 0.00007 0.00000 0.00015 0.00015 2.03332 R32 2.03018 -0.00003 0.00000 -0.00021 -0.00020 2.02998 A1 2.07500 -0.00003 0.00000 0.00139 0.00139 2.07639 A2 2.07453 0.00007 0.00000 0.00000 0.00000 2.07452 A3 1.45921 0.00012 0.00000 0.00314 0.00314 1.46235 A4 2.21946 0.00009 0.00000 0.00362 0.00362 2.22308 A5 1.98618 0.00000 0.00000 0.00007 0.00006 1.98624 A6 2.29345 -0.00013 0.00000 -0.00403 -0.00403 2.28942 A7 1.52605 -0.00011 0.00000 -0.00489 -0.00489 1.52115 A8 1.49647 -0.00008 0.00000 -0.00264 -0.00264 1.49383 A9 1.43720 -0.00007 0.00000 -0.00168 -0.00167 1.43552 A10 2.14291 -0.00006 0.00000 -0.00143 -0.00143 2.14148 A11 0.85167 -0.00002 0.00000 0.00051 0.00051 0.85217 A12 0.86028 -0.00002 0.00000 -0.00019 -0.00020 0.86008 A13 0.76039 0.00002 0.00000 0.00096 0.00096 0.76135 A14 2.10603 -0.00013 0.00000 -0.00276 -0.00276 2.10326 A15 2.06123 0.00006 0.00000 0.00094 0.00095 2.06218 A16 1.68235 -0.00011 0.00000 -0.00311 -0.00311 1.67924 A17 1.86936 -0.00009 0.00000 -0.00310 -0.00311 1.86626 A18 2.06123 0.00006 0.00000 0.00102 0.00102 2.06224 A19 1.68228 -0.00011 0.00000 -0.00297 -0.00297 1.67931 A20 1.86917 -0.00010 0.00000 -0.00297 -0.00297 1.86619 A21 1.90604 0.00005 0.00000 0.00205 0.00205 1.90809 A22 1.51120 0.00006 0.00000 0.00222 0.00222 1.51342 A23 1.90627 0.00005 0.00000 0.00207 0.00208 1.90834 A24 1.51153 0.00006 0.00000 0.00220 0.00220 1.51373 A25 0.93718 -0.00009 0.00000 -0.00145 -0.00145 0.93572 A26 1.03982 -0.00007 0.00000 -0.00129 -0.00129 1.03853 A27 1.03987 -0.00007 0.00000 -0.00131 -0.00132 1.03856 A28 0.95865 -0.00006 0.00000 -0.00118 -0.00118 0.95747 A29 2.07528 -0.00003 0.00000 0.00111 0.00112 2.07640 A30 2.07484 0.00004 0.00000 -0.00026 -0.00027 2.07457 A31 1.45933 0.00011 0.00000 0.00295 0.00295 1.46228 A32 2.22020 0.00008 0.00000 0.00318 0.00318 2.22338 A33 1.98622 0.00001 0.00000 -0.00008 -0.00008 1.98614 A34 2.29278 -0.00011 0.00000 -0.00347 -0.00347 2.28930 A35 1.52552 -0.00009 0.00000 -0.00426 -0.00426 1.52126 A36 1.49563 -0.00007 0.00000 -0.00211 -0.00211 1.49352 A37 1.43574 -0.00004 0.00000 -0.00062 -0.00062 1.43512 A38 2.14184 -0.00003 0.00000 -0.00049 -0.00049 2.14135 A39 0.85187 -0.00002 0.00000 0.00036 0.00036 0.85223 A40 0.86031 -0.00001 0.00000 -0.00023 -0.00023 0.86008 A41 0.76063 0.00001 0.00000 0.00080 0.00080 0.76143 A42 0.85165 -0.00002 0.00000 0.00052 0.00052 0.85217 A43 0.86020 -0.00001 0.00000 -0.00013 -0.00013 0.86007 A44 1.45921 0.00012 0.00000 0.00309 0.00310 1.46230 A45 2.29358 -0.00013 0.00000 -0.00408 -0.00408 2.28949 A46 0.76034 0.00002 0.00000 0.00103 0.00103 0.76137 A47 2.21949 0.00009 0.00000 0.00355 0.00355 2.22304 A48 1.52614 -0.00011 0.00000 -0.00491 -0.00491 1.52123 A49 1.43664 -0.00005 0.00000 -0.00112 -0.00112 1.43552 A50 1.49669 -0.00009 0.00000 -0.00278 -0.00277 1.49391 A51 2.14224 -0.00004 0.00000 -0.00076 -0.00076 2.14148 A52 2.07515 -0.00003 0.00000 0.00125 0.00126 2.07641 A53 2.07460 0.00006 0.00000 -0.00009 -0.00010 2.07450 A54 1.98619 0.00001 0.00000 0.00005 0.00004 1.98623 A55 0.93722 -0.00009 0.00000 -0.00147 -0.00147 0.93575 A56 1.04002 -0.00008 0.00000 -0.00142 -0.00142 1.03859 A57 1.68242 -0.00012 0.00000 -0.00307 -0.00307 1.67935 A58 1.90568 0.00005 0.00000 0.00221 0.00221 1.90789 A59 1.03986 -0.00007 0.00000 -0.00125 -0.00125 1.03861 A60 0.95878 -0.00006 0.00000 -0.00123 -0.00123 0.95755 A61 1.86926 -0.00009 0.00000 -0.00299 -0.00300 1.86627 A62 1.51089 0.00006 0.00000 0.00231 0.00231 1.51320 A63 1.68237 -0.00011 0.00000 -0.00307 -0.00307 1.67929 A64 1.90599 0.00005 0.00000 0.00211 0.00211 1.90810 A65 1.86957 -0.00010 0.00000 -0.00320 -0.00320 1.86637 A66 1.51111 0.00006 0.00000 0.00233 0.00233 1.51344 A67 2.10603 -0.00013 0.00000 -0.00276 -0.00276 2.10327 A68 2.06114 0.00006 0.00000 0.00105 0.00105 2.06219 A69 2.06125 0.00006 0.00000 0.00092 0.00092 2.06217 A70 0.85181 -0.00002 0.00000 0.00037 0.00037 0.85219 A71 0.86040 -0.00002 0.00000 -0.00030 -0.00030 0.86010 A72 1.45921 0.00011 0.00000 0.00304 0.00304 1.46225 A73 2.29232 -0.00011 0.00000 -0.00331 -0.00331 2.28901 A74 0.76068 0.00001 0.00000 0.00072 0.00072 0.76140 A75 2.21992 0.00008 0.00000 0.00334 0.00334 2.22326 A76 1.52522 -0.00009 0.00000 -0.00418 -0.00418 1.52104 A77 1.43671 -0.00006 0.00000 -0.00132 -0.00132 1.43539 A78 1.49507 -0.00006 0.00000 -0.00187 -0.00187 1.49320 A79 2.14296 -0.00005 0.00000 -0.00133 -0.00133 2.14163 A80 2.07515 -0.00003 0.00000 0.00124 0.00125 2.07640 A81 2.07474 0.00006 0.00000 -0.00017 -0.00017 2.07457 A82 1.98627 0.00000 0.00000 -0.00006 -0.00007 1.98620 D1 3.10845 -0.00013 0.00000 -0.00535 -0.00534 3.10311 D2 0.32266 -0.00009 0.00000 -0.00308 -0.00307 0.31959 D3 2.34389 -0.00008 0.00000 -0.00225 -0.00224 2.34164 D4 1.98768 -0.00005 0.00000 -0.00188 -0.00187 1.98580 D5 -0.62415 -0.00005 0.00000 -0.00269 -0.00268 -0.62684 D6 2.87324 -0.00001 0.00000 -0.00041 -0.00041 2.87283 D7 -1.38872 0.00000 0.00000 0.00042 0.00042 -1.38830 D8 -1.74493 0.00003 0.00000 0.00079 0.00078 -1.74414 D9 0.76467 -0.00005 0.00000 -0.00311 -0.00310 0.76157 D10 -2.02112 -0.00001 0.00000 -0.00083 -0.00083 -2.02195 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D12 -0.35611 0.00003 0.00000 0.00037 0.00037 -0.35574 D13 1.17562 -0.00002 0.00000 -0.00245 -0.00244 1.17317 D14 -1.61017 0.00002 0.00000 -0.00017 -0.00017 -1.61035 D15 0.41105 0.00003 0.00000 0.00065 0.00066 0.41171 D16 0.05484 0.00006 0.00000 0.00103 0.00103 0.05587 D17 -0.39419 -0.00002 0.00000 0.00050 0.00050 -0.39369 D18 -0.85283 -0.00003 0.00000 0.00032 0.00032 -0.85251 D19 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D20 -2.14245 -0.00003 0.00000 -0.00032 -0.00032 -2.14277 D21 -2.54654 -0.00004 0.00000 -0.00274 -0.00273 -2.54927 D22 -3.00519 -0.00005 0.00000 -0.00291 -0.00291 -3.00810 D23 -2.15256 -0.00003 0.00000 -0.00323 -0.00322 -2.15578 D24 1.98838 -0.00005 0.00000 -0.00356 -0.00355 1.98483 D25 -3.09890 -0.00001 0.00000 -0.00029 -0.00029 -3.09919 D26 2.72564 -0.00002 0.00000 -0.00046 -0.00047 2.72517 D27 -2.70492 0.00000 0.00000 -0.00078 -0.00078 -2.70570 D28 1.43602 -0.00002 0.00000 -0.00111 -0.00111 1.43491 D29 -2.07159 0.00003 0.00000 0.00092 0.00092 -2.07067 D30 -2.53024 0.00002 0.00000 0.00075 0.00075 -2.52949 D31 -1.67760 0.00005 0.00000 0.00043 0.00043 -1.67718 D32 2.46333 0.00002 0.00000 0.00010 0.00010 2.46343 D33 -3.10787 0.00012 0.00000 0.00497 0.00496 -3.10291 D34 0.62357 0.00006 0.00000 0.00359 0.00359 0.62716 D35 -0.76470 0.00005 0.00000 0.00317 0.00316 -0.76154 D36 -1.17490 0.00002 0.00000 0.00237 0.00237 -1.17254 D37 -0.32208 0.00008 0.00000 0.00268 0.00268 -0.31940 D38 -2.87383 0.00002 0.00000 0.00130 0.00130 -2.87252 D39 2.02109 0.00001 0.00000 0.00088 0.00088 2.02197 D40 1.61089 -0.00002 0.00000 0.00009 0.00008 1.61097 D41 -2.34298 0.00007 0.00000 0.00177 0.00176 -2.34122 D42 1.38845 0.00001 0.00000 0.00039 0.00039 1.38884 D43 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D44 -0.41002 -0.00003 0.00000 -0.00083 -0.00083 -0.41085 D45 -1.98658 0.00004 0.00000 0.00136 0.00136 -1.98522 D46 1.74485 -0.00002 0.00000 -0.00002 -0.00002 1.74484 D47 0.35658 -0.00003 0.00000 -0.00044 -0.00044 0.35614 D48 -0.05362 -0.00006 0.00000 -0.00124 -0.00124 -0.05485 D49 -2.70518 0.00000 0.00000 -0.00061 -0.00062 -2.70580 D50 -1.67790 0.00004 0.00000 0.00066 0.00065 -1.67725 D51 -0.00035 0.00000 0.00000 0.00007 0.00007 -0.00028 D52 -2.15297 -0.00002 0.00000 -0.00291 -0.00291 -2.15587 D53 1.43571 -0.00002 0.00000 -0.00104 -0.00104 1.43468 D54 2.46299 0.00002 0.00000 0.00023 0.00023 2.46323 D55 -2.14264 -0.00003 0.00000 -0.00036 -0.00035 -2.14299 D56 1.98793 -0.00005 0.00000 -0.00333 -0.00333 1.98460 D57 -3.09911 -0.00001 0.00000 -0.00015 -0.00015 -3.09925 D58 -2.07183 0.00003 0.00000 0.00113 0.00113 -2.07070 D59 -0.39427 -0.00002 0.00000 0.00054 0.00054 -0.39374 D60 -2.54689 -0.00004 0.00000 -0.00244 -0.00244 -2.54933 D61 2.72550 -0.00002 0.00000 -0.00037 -0.00038 2.72512 D62 -2.53041 0.00002 0.00000 0.00090 0.00090 -2.52951 D63 -0.85285 -0.00003 0.00000 0.00031 0.00031 -0.85254 D64 -3.00547 -0.00005 0.00000 -0.00267 -0.00267 -3.00814 D65 -0.90344 0.00002 0.00000 0.00100 0.00100 -0.90245 D66 2.70538 -0.00001 0.00000 0.00058 0.00059 2.70597 D67 1.67779 -0.00005 0.00000 -0.00041 -0.00040 1.67738 D68 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D69 2.15187 0.00002 0.00000 0.00326 0.00325 2.15512 D70 -1.43539 0.00002 0.00000 0.00087 0.00087 -1.43453 D71 -2.46298 -0.00002 0.00000 -0.00012 -0.00012 -2.46311 D72 2.14221 0.00003 0.00000 0.00029 0.00028 2.14250 D73 -1.98890 0.00005 0.00000 0.00354 0.00353 -1.98537 D74 3.09987 0.00001 0.00000 0.00003 0.00003 3.09990 D75 2.07228 -0.00003 0.00000 -0.00096 -0.00096 2.07132 D76 0.39429 0.00002 0.00000 -0.00055 -0.00055 0.39374 D77 2.54636 0.00004 0.00000 0.00270 0.00270 2.54905 D78 -2.72463 0.00001 0.00000 0.00021 0.00022 -2.72441 D79 2.53097 -0.00002 0.00000 -0.00078 -0.00077 2.53019 D80 0.85298 0.00002 0.00000 -0.00037 -0.00037 0.85261 D81 3.00505 0.00005 0.00000 0.00289 0.00288 3.00793 D82 -2.02739 -0.00005 0.00000 -0.00193 -0.00193 -2.02932 D83 0.39421 0.00002 0.00000 -0.00052 -0.00052 0.39369 D84 0.85284 0.00002 0.00000 -0.00028 -0.00028 0.85255 D85 -0.00035 0.00000 0.00000 0.00007 0.00007 -0.00028 D86 2.14187 0.00003 0.00000 0.00050 0.00049 2.14237 D87 2.54678 0.00004 0.00000 0.00239 0.00239 2.54917 D88 3.00541 0.00004 0.00000 0.00263 0.00262 3.00804 D89 2.15223 0.00002 0.00000 0.00297 0.00297 2.15520 D90 -1.98874 0.00005 0.00000 0.00341 0.00340 -1.98534 D91 3.10007 0.00000 0.00000 -0.00010 -0.00010 3.09997 D92 -2.72449 0.00001 0.00000 0.00014 0.00014 -2.72435 D93 2.70551 -0.00001 0.00000 0.00049 0.00049 2.70600 D94 -1.43545 0.00002 0.00000 0.00092 0.00092 -1.43454 D95 2.07253 -0.00003 0.00000 -0.00116 -0.00116 2.07136 D96 2.53116 -0.00002 0.00000 -0.00093 -0.00093 2.53023 D97 1.67797 -0.00005 0.00000 -0.00058 -0.00058 1.67739 D98 -2.46299 -0.00002 0.00000 -0.00015 -0.00015 -2.46314 D99 -2.02677 -0.00005 0.00000 -0.00199 -0.00199 -2.02876 D100 -0.90407 0.00003 0.00000 0.00114 0.00114 -0.90293 D101 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D102 -0.35608 0.00003 0.00000 0.00037 0.00037 -0.35571 D103 0.76490 -0.00005 0.00000 -0.00322 -0.00321 0.76169 D104 -2.02068 -0.00001 0.00000 -0.00097 -0.00097 -2.02165 D105 0.41102 0.00003 0.00000 0.00070 0.00070 0.41172 D106 0.05476 0.00006 0.00000 0.00111 0.00110 0.05586 D107 1.17574 -0.00002 0.00000 -0.00248 -0.00248 1.17327 D108 -1.60984 0.00002 0.00000 -0.00023 -0.00023 -1.61007 D109 2.34417 -0.00008 0.00000 -0.00242 -0.00242 2.34175 D110 1.98791 -0.00005 0.00000 -0.00202 -0.00202 1.98589 D111 3.10889 -0.00013 0.00000 -0.00561 -0.00560 3.10330 D112 0.32331 -0.00009 0.00000 -0.00336 -0.00335 0.31996 D113 -1.38801 -0.00001 0.00000 -0.00022 -0.00022 -1.38823 D114 -1.74428 0.00002 0.00000 0.00019 0.00019 -1.74409 D115 -0.62329 -0.00006 0.00000 -0.00340 -0.00340 -0.62669 D116 2.87431 -0.00002 0.00000 -0.00115 -0.00115 2.87316 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -0.41025 -0.00003 0.00000 -0.00070 -0.00071 -0.41095 D119 -2.34238 0.00007 0.00000 0.00150 0.00149 -2.34089 D120 1.38935 0.00000 0.00000 -0.00031 -0.00031 1.38904 D121 0.35647 -0.00003 0.00000 -0.00038 -0.00038 0.35609 D122 -0.05388 -0.00006 0.00000 -0.00108 -0.00108 -0.05497 D123 -1.98601 0.00004 0.00000 0.00112 0.00112 -1.98490 D124 1.74572 -0.00003 0.00000 -0.00069 -0.00069 1.74503 D125 -0.76489 0.00005 0.00000 0.00323 0.00322 -0.76167 D126 -1.17524 0.00002 0.00000 0.00253 0.00252 -1.17272 D127 -3.10737 0.00012 0.00000 0.00473 0.00472 -3.10265 D128 0.62436 0.00005 0.00000 0.00292 0.00292 0.62728 D129 2.02067 0.00001 0.00000 0.00100 0.00100 2.02168 D130 1.61032 -0.00002 0.00000 0.00030 0.00030 1.61062 D131 -0.32181 0.00008 0.00000 0.00250 0.00250 -0.31931 D132 -2.87327 0.00001 0.00000 0.00070 0.00070 -2.87257 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008297 0.001800 NO RMS Displacement 0.001442 0.001200 NO Predicted change in Energy=-1.236822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981808 -1.205560 -0.235506 2 6 0 -1.405597 0.001098 0.307585 3 1 0 -1.297970 -2.124523 0.226308 4 1 0 -0.850352 -1.277709 -1.299201 5 6 0 -0.979808 1.207178 -0.235239 6 1 0 -1.774262 0.001255 1.318333 7 1 0 -1.294292 2.126567 0.226891 8 1 0 -0.848502 1.279486 -1.298962 9 6 0 0.979831 -1.207192 0.235557 10 6 0 1.405558 -0.001264 -0.307620 11 1 0 1.294542 -2.126703 -0.226153 12 1 0 0.848260 -1.279026 1.299269 13 6 0 0.981844 1.205541 0.235214 14 1 0 1.773944 -0.001706 -1.318473 15 1 0 1.297611 2.124386 -0.227125 16 1 0 0.850898 1.278132 1.298948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389448 0.000000 3 H 1.075976 2.129895 0.000000 4 H 1.074213 2.127300 1.801287 0.000000 5 C 2.412739 1.389455 3.378533 2.706186 0.000000 6 H 2.121038 1.075884 2.436864 3.056280 2.121084 7 H 3.378539 2.129911 4.251092 3.757012 1.075983 8 H 2.706319 2.127352 3.757093 2.557196 1.074233 9 C 2.017406 2.674962 2.455597 2.389565 3.144999 10 C 2.674891 2.877686 3.478846 2.775189 2.674984 11 H 2.455679 3.478960 2.631700 2.544168 4.035779 12 H 2.389577 2.775253 2.544094 3.104405 3.446412 13 C 3.144983 2.675033 4.035711 3.446434 2.017278 14 H 3.196287 3.571212 4.040959 2.918130 3.196552 15 H 4.035389 3.478736 4.999587 4.163814 2.455194 16 H 3.447040 2.775859 4.164883 4.022059 2.389613 6 7 8 9 10 6 H 0.000000 7 H 2.436918 0.000000 8 H 3.056328 1.801250 0.000000 9 C 3.196526 4.035550 3.446900 0.000000 10 C 3.571412 3.478873 2.775583 1.389441 0.000000 11 H 4.041188 4.999762 4.164814 1.075974 2.129895 12 H 2.918408 4.163963 4.021914 1.074222 2.127287 13 C 3.196807 2.455434 2.389421 2.412734 1.389453 14 H 4.420692 4.041258 2.918742 2.121042 1.075886 15 H 4.041353 2.631369 2.543323 3.378531 2.129911 16 H 2.919291 2.543814 3.104368 2.706337 2.127337 11 12 13 14 15 11 H 0.000000 12 H 1.801287 0.000000 13 C 3.378534 2.706129 0.000000 14 H 2.436924 3.056306 2.121040 0.000000 15 H 4.251090 3.756995 1.075984 2.436843 0.000000 16 H 3.757081 2.557160 1.074220 3.056287 1.801277 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 -0.975232 1.206515 0.256852 2 6 0 -1.411967 0.000299 -0.276884 3 1 0 -1.300461 2.125808 -0.197955 4 1 0 -0.820553 1.278500 1.317430 5 6 0 -0.975660 -1.206224 0.256521 6 1 0 -1.802572 0.000542 -1.279358 7 1 0 -1.301063 -2.125283 -0.198653 8 1 0 -0.821275 -1.278696 1.317130 9 6 0 0.975676 1.206193 -0.256849 10 6 0 1.411928 -0.000178 0.276911 11 1 0 1.301297 2.125374 0.197901 12 1 0 0.821027 1.278191 -1.317440 13 6 0 0.975275 -1.206541 -0.256570 14 1 0 1.802257 -0.000136 1.279495 15 1 0 1.300120 -2.125716 0.198770 16 1 0 0.821105 -1.278968 -1.317199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902884 4.0410283 2.4739195 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 231.8301744445 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) = -231.619319769 A.U. after 9 cycles Convg = 0.8054D-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 -0.000235264 0.000109962 -0.000158359 2 6 0.000127516 -0.000018570 0.000149483 3 1 0.000072192 -0.000049427 0.000027404 4 1 -0.000089652 -0.000007258 -0.000052335 5 6 -0.000209537 -0.000086089 -0.000168765 6 1 -0.000141288 0.000004589 -0.000052568 7 1 0.000064164 0.000042126 0.000027339 8 1 -0.000091572 -0.000005716 -0.000041013 9 6 0.000238599 0.000116677 0.000170863 10 6 -0.000128667 -0.000005088 -0.000156283 11 1 -0.000081902 -0.000050702 -0.000032902 12 1 0.000093479 -0.000007467 0.000047300 13 6 0.000201446 -0.000078880 0.000152082 14 1 0.000149451 -0.000003019 0.000055605 15 1 -0.000049159 0.000040350 -0.000016852 16 1 0.000080193 -0.000001488 0.000049000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238599 RMS 0.000106130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058053 RMS 0.000016618 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.00986 0.01740 0.01890 0.01954 Eigenvalues --- 0.02063 0.02417 0.03237 0.03706 0.03913 Eigenvalues --- 0.04030 0.04160 0.04189 0.04487 0.04946 Eigenvalues --- 0.04963 0.05172 0.05293 0.05791 0.05984 Eigenvalues --- 0.06117 0.06820 0.06851 0.09627 0.10170 Eigenvalues --- 0.10212 0.10575 0.11448 0.24773 0.24879 Eigenvalues --- 0.25043 0.25911 0.26958 0.27539 0.27749 Eigenvalues --- 0.28216 0.31649 0.32354 0.32386 0.33076 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R21 R6 1 -0.31769 0.31037 -0.24032 -0.23985 0.23107 R14 R25 R22 R7 R15 1 0.23058 -0.16747 -0.16495 0.15896 0.15543 RFO step: Lambda0=1.484594151D-09 Lambda=-3.12023596D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040477 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62568 -0.00003 0.00000 -0.00020 -0.00020 2.62547 R2 2.03330 0.00002 0.00000 0.00000 0.00000 2.03330 R3 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R4 3.81235 0.00005 0.00000 0.00413 0.00413 3.81647 R5 5.05481 0.00002 0.00000 0.00281 0.00281 5.05763 R6 4.64056 0.00002 0.00000 0.00205 0.00205 4.64261 R7 4.51565 0.00006 0.00000 0.00322 0.00322 4.51887 R8 2.62569 -0.00002 0.00000 -0.00020 -0.00020 2.62549 R9 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R10 5.05494 0.00002 0.00000 0.00281 0.00281 5.05775 R11 5.24447 0.00002 0.00000 0.00216 0.00216 5.24663 R12 5.05508 0.00002 0.00000 0.00281 0.00281 5.05789 R13 5.24561 0.00002 0.00000 0.00179 0.00179 5.24740 R14 4.64041 0.00002 0.00000 0.00213 0.00213 4.64254 R15 4.51562 0.00006 0.00000 0.00307 0.00307 4.51870 R16 5.24435 0.00003 0.00000 0.00195 0.00195 5.24629 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.03001 -0.00001 0.00000 0.00001 0.00000 2.03001 R19 5.05499 0.00002 0.00000 0.00284 0.00284 5.05782 R20 3.81210 0.00005 0.00000 0.00418 0.00418 3.81628 R21 4.63964 0.00002 0.00000 0.00239 0.00239 4.64203 R22 4.51571 0.00005 0.00000 0.00302 0.00302 4.51874 R23 4.64010 0.00002 0.00000 0.00227 0.00227 4.64236 R24 5.24509 0.00002 0.00000 0.00210 0.00210 5.24719 R25 4.51535 0.00005 0.00000 0.00323 0.00323 4.51858 R26 2.62566 -0.00003 0.00000 -0.00020 -0.00020 2.62546 R27 2.03330 0.00002 0.00000 0.00001 0.00001 2.03330 R28 2.02999 -0.00001 0.00000 0.00001 0.00001 2.02999 R29 2.62569 -0.00002 0.00000 -0.00020 -0.00020 2.62549 R30 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R31 2.03332 0.00002 0.00000 0.00000 0.00000 2.03332 R32 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 A1 2.07639 0.00000 0.00000 0.00053 0.00053 2.07692 A2 2.07452 0.00001 0.00000 0.00016 0.00016 2.07468 A3 1.46235 0.00001 0.00000 0.00003 0.00003 1.46237 A4 2.22308 0.00000 0.00000 -0.00043 -0.00043 2.22265 A5 1.98624 0.00000 0.00000 0.00024 0.00023 1.98648 A6 2.28942 -0.00003 0.00000 -0.00130 -0.00130 2.28812 A7 1.52115 -0.00003 0.00000 -0.00099 -0.00099 1.52016 A8 1.49383 -0.00002 0.00000 -0.00059 -0.00059 1.49324 A9 1.43552 0.00001 0.00000 -0.00015 -0.00015 1.43537 A10 2.14148 0.00000 0.00000 -0.00068 -0.00068 2.14079 A11 0.85217 0.00000 0.00000 -0.00038 -0.00038 0.85179 A12 0.86008 -0.00001 0.00000 -0.00056 -0.00055 0.85953 A13 0.76135 0.00000 0.00000 -0.00040 -0.00040 0.76095 A14 2.10326 -0.00002 0.00000 -0.00003 -0.00003 2.10323 A15 2.06218 0.00001 0.00000 0.00024 0.00023 2.06241 A16 1.67924 -0.00001 0.00000 -0.00003 -0.00002 1.67921 A17 1.86626 -0.00001 0.00000 -0.00002 -0.00002 1.86624 A18 2.06224 0.00001 0.00000 0.00022 0.00022 2.06247 A19 1.67931 -0.00001 0.00000 -0.00002 -0.00002 1.67929 A20 1.86619 -0.00001 0.00000 0.00000 0.00000 1.86619 A21 1.90809 0.00001 0.00000 0.00041 0.00041 1.90851 A22 1.51342 0.00002 0.00000 0.00060 0.00060 1.51402 A23 1.90834 0.00001 0.00000 0.00040 0.00040 1.90874 A24 1.51373 0.00002 0.00000 0.00056 0.00056 1.51429 A25 0.93572 -0.00002 0.00000 -0.00065 -0.00065 0.93508 A26 1.03853 -0.00002 0.00000 -0.00067 -0.00067 1.03786 A27 1.03856 -0.00002 0.00000 -0.00066 -0.00066 1.03789 A28 0.95747 -0.00002 0.00000 -0.00060 -0.00060 0.95687 A29 2.07640 0.00000 0.00000 0.00046 0.00046 2.07686 A30 2.07457 0.00000 0.00000 0.00019 0.00019 2.07476 A31 1.46228 0.00001 0.00000 0.00002 0.00002 1.46230 A32 2.22338 0.00000 0.00000 -0.00050 -0.00050 2.22288 A33 1.98614 0.00001 0.00000 0.00022 0.00022 1.98635 A34 2.28930 -0.00003 0.00000 -0.00124 -0.00124 2.28806 A35 1.52126 -0.00002 0.00000 -0.00093 -0.00093 1.52033 A36 1.49352 -0.00001 0.00000 -0.00052 -0.00052 1.49299 A37 1.43512 0.00001 0.00000 -0.00004 -0.00004 1.43508 A38 2.14135 0.00000 0.00000 -0.00058 -0.00058 2.14077 A39 0.85223 0.00000 0.00000 -0.00041 -0.00041 0.85182 A40 0.86008 -0.00001 0.00000 -0.00056 -0.00056 0.85952 A41 0.76143 0.00000 0.00000 -0.00041 -0.00041 0.76102 A42 0.85217 0.00000 0.00000 -0.00038 -0.00038 0.85179 A43 0.86007 -0.00001 0.00000 -0.00056 -0.00056 0.85952 A44 1.46230 0.00001 0.00000 0.00003 0.00003 1.46233 A45 2.28949 -0.00003 0.00000 -0.00135 -0.00135 2.28815 A46 0.76137 0.00000 0.00000 -0.00038 -0.00038 0.76098 A47 2.22304 0.00000 0.00000 -0.00044 -0.00044 2.22260 A48 1.52123 -0.00003 0.00000 -0.00103 -0.00103 1.52020 A49 1.43552 0.00001 0.00000 -0.00007 -0.00007 1.43545 A50 1.49391 -0.00002 0.00000 -0.00064 -0.00064 1.49327 A51 2.14148 0.00000 0.00000 -0.00057 -0.00057 2.14091 A52 2.07641 0.00000 0.00000 0.00049 0.00049 2.07689 A53 2.07450 0.00001 0.00000 0.00020 0.00020 2.07471 A54 1.98623 0.00000 0.00000 0.00021 0.00021 1.98644 A55 0.93575 -0.00002 0.00000 -0.00065 -0.00065 0.93510 A56 1.03859 -0.00002 0.00000 -0.00067 -0.00067 1.03792 A57 1.67935 -0.00001 0.00000 -0.00003 -0.00003 1.67932 A58 1.90789 0.00002 0.00000 0.00044 0.00044 1.90832 A59 1.03861 -0.00002 0.00000 -0.00068 -0.00068 1.03793 A60 0.95755 -0.00002 0.00000 -0.00062 -0.00062 0.95693 A61 1.86627 -0.00001 0.00000 -0.00002 -0.00002 1.86625 A62 1.51320 0.00002 0.00000 0.00061 0.00061 1.51381 A63 1.67929 -0.00001 0.00000 -0.00003 -0.00003 1.67926 A64 1.90810 0.00002 0.00000 0.00043 0.00044 1.90853 A65 1.86637 -0.00001 0.00000 -0.00003 -0.00003 1.86634 A66 1.51344 0.00002 0.00000 0.00062 0.00062 1.51406 A67 2.10327 -0.00002 0.00000 -0.00003 -0.00003 2.10324 A68 2.06219 0.00001 0.00000 0.00022 0.00022 2.06241 A69 2.06217 0.00001 0.00000 0.00024 0.00024 2.06242 A70 0.85219 0.00000 0.00000 -0.00040 -0.00040 0.85178 A71 0.86010 -0.00001 0.00000 -0.00056 -0.00056 0.85954 A72 1.46225 0.00001 0.00000 0.00003 0.00003 1.46228 A73 2.28901 -0.00002 0.00000 -0.00116 -0.00116 2.28785 A74 0.76140 0.00000 0.00000 -0.00041 -0.00041 0.76099 A75 2.22326 0.00000 0.00000 -0.00047 -0.00047 2.22279 A76 1.52104 -0.00002 0.00000 -0.00087 -0.00087 1.52017 A77 1.43539 0.00001 0.00000 -0.00016 -0.00016 1.43523 A78 1.49320 -0.00001 0.00000 -0.00044 -0.00044 1.49276 A79 2.14163 0.00000 0.00000 -0.00073 -0.00073 2.14090 A80 2.07640 0.00000 0.00000 0.00050 0.00050 2.07690 A81 2.07457 0.00000 0.00000 0.00014 0.00014 2.07471 A82 1.98620 0.00000 0.00000 0.00024 0.00024 1.98644 D1 3.10311 -0.00002 0.00000 -0.00052 -0.00052 3.10259 D2 0.31959 -0.00005 0.00000 -0.00190 -0.00190 0.31769 D3 2.34164 -0.00003 0.00000 -0.00135 -0.00135 2.34030 D4 1.98580 -0.00003 0.00000 -0.00116 -0.00116 1.98464 D5 -0.62684 0.00000 0.00000 0.00124 0.00124 -0.62560 D6 2.87283 -0.00003 0.00000 -0.00014 -0.00014 2.87269 D7 -1.38830 -0.00001 0.00000 0.00040 0.00040 -1.38790 D8 -1.74414 -0.00001 0.00000 0.00059 0.00059 -1.74355 D9 0.76157 0.00001 0.00000 0.00083 0.00083 0.76239 D10 -2.02195 -0.00002 0.00000 -0.00055 -0.00055 -2.02250 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D12 -0.35574 0.00000 0.00000 0.00019 0.00019 -0.35555 D13 1.17317 0.00002 0.00000 0.00083 0.00083 1.17401 D14 -1.61035 -0.00001 0.00000 -0.00054 -0.00054 -1.61089 D15 0.41171 0.00001 0.00000 0.00000 0.00000 0.41171 D16 0.05587 0.00001 0.00000 0.00019 0.00019 0.05606 D17 -0.39369 -0.00001 0.00000 -0.00030 -0.00030 -0.39399 D18 -0.85251 -0.00001 0.00000 -0.00029 -0.00029 -0.85280 D19 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D20 -2.14277 -0.00002 0.00000 -0.00041 -0.00041 -2.14318 D21 -2.54927 -0.00001 0.00000 -0.00048 -0.00048 -2.54975 D22 -3.00810 -0.00001 0.00000 -0.00047 -0.00047 -3.00857 D23 -2.15578 0.00000 0.00000 -0.00017 -0.00017 -2.15596 D24 1.98483 -0.00001 0.00000 -0.00059 -0.00059 1.98424 D25 -3.09919 0.00000 0.00000 0.00001 0.00001 -3.09917 D26 2.72517 0.00000 0.00000 0.00002 0.00002 2.72520 D27 -2.70570 0.00001 0.00000 0.00032 0.00032 -2.70538 D28 1.43491 -0.00001 0.00000 -0.00009 -0.00009 1.43482 D29 -2.07067 0.00000 0.00000 -0.00008 -0.00008 -2.07075 D30 -2.52949 0.00000 0.00000 -0.00007 -0.00007 -2.52956 D31 -1.67718 0.00001 0.00000 0.00023 0.00023 -1.67695 D32 2.46343 0.00000 0.00000 -0.00019 -0.00019 2.46325 D33 -3.10291 0.00001 0.00000 0.00049 0.00049 -3.10242 D34 0.62716 -0.00001 0.00000 -0.00116 -0.00116 0.62599 D35 -0.76154 -0.00001 0.00000 -0.00082 -0.00082 -0.76236 D36 -1.17254 -0.00002 0.00000 -0.00090 -0.00090 -1.17344 D37 -0.31940 0.00004 0.00000 0.00187 0.00187 -0.31753 D38 -2.87252 0.00003 0.00000 0.00022 0.00022 -2.87231 D39 2.02197 0.00002 0.00000 0.00056 0.00056 2.02252 D40 1.61097 0.00001 0.00000 0.00048 0.00048 1.61145 D41 -2.34122 0.00003 0.00000 0.00130 0.00130 -2.33992 D42 1.38884 0.00001 0.00000 -0.00035 -0.00035 1.38849 D43 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D44 -0.41085 -0.00001 0.00000 -0.00009 -0.00009 -0.41094 D45 -1.98522 0.00002 0.00000 0.00108 0.00108 -1.98414 D46 1.74484 0.00001 0.00000 -0.00057 -0.00057 1.74427 D47 0.35614 0.00000 0.00000 -0.00023 -0.00023 0.35591 D48 -0.05485 -0.00001 0.00000 -0.00031 -0.00031 -0.05517 D49 -2.70580 0.00001 0.00000 0.00038 0.00038 -2.70542 D50 -1.67725 0.00001 0.00000 0.00030 0.00030 -1.67695 D51 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D52 -2.15587 0.00000 0.00000 -0.00008 -0.00008 -2.15595 D53 1.43468 0.00000 0.00000 -0.00001 -0.00001 1.43467 D54 2.46323 0.00000 0.00000 -0.00009 -0.00009 2.46314 D55 -2.14299 -0.00001 0.00000 -0.00037 -0.00037 -2.14336 D56 1.98460 -0.00001 0.00000 -0.00047 -0.00047 1.98413 D57 -3.09925 0.00000 0.00000 0.00006 0.00006 -3.09919 D58 -2.07070 0.00000 0.00000 -0.00002 -0.00002 -2.07072 D59 -0.39374 -0.00001 0.00000 -0.00029 -0.00029 -0.39403 D60 -2.54933 -0.00001 0.00000 -0.00040 -0.00040 -2.54973 D61 2.72512 0.00000 0.00000 0.00005 0.00005 2.72518 D62 -2.52951 0.00000 0.00000 -0.00003 -0.00003 -2.52954 D63 -0.85254 -0.00001 0.00000 -0.00030 -0.00030 -0.85285 D64 -3.00814 -0.00001 0.00000 -0.00041 -0.00041 -3.00854 D65 -0.90245 0.00001 0.00000 -0.00031 -0.00031 -0.90276 D66 2.70597 -0.00001 0.00000 -0.00037 -0.00037 2.70560 D67 1.67738 -0.00001 0.00000 -0.00026 -0.00026 1.67713 D68 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00019 D69 2.15512 0.00000 0.00000 0.00022 0.00022 2.15534 D70 -1.43453 0.00001 0.00000 0.00002 0.00002 -1.43450 D71 -2.46311 0.00000 0.00000 0.00013 0.00013 -2.46297 D72 2.14250 0.00002 0.00000 0.00040 0.00040 2.14290 D73 -1.98537 0.00001 0.00000 0.00061 0.00061 -1.98476 D74 3.09990 0.00000 0.00000 -0.00008 -0.00008 3.09981 D75 2.07132 0.00000 0.00000 0.00003 0.00003 2.07134 D76 0.39374 0.00001 0.00000 0.00029 0.00029 0.39403 D77 2.54905 0.00001 0.00000 0.00050 0.00050 2.54955 D78 -2.72441 0.00000 0.00000 -0.00010 -0.00010 -2.72451 D79 2.53019 0.00000 0.00000 0.00001 0.00001 2.53021 D80 0.85261 0.00001 0.00000 0.00028 0.00028 0.85289 D81 3.00793 0.00001 0.00000 0.00049 0.00049 3.00842 D82 -2.02932 -0.00001 0.00000 -0.00015 -0.00015 -2.02947 D83 0.39369 0.00001 0.00000 0.00030 0.00030 0.39399 D84 0.85255 0.00001 0.00000 0.00031 0.00031 0.85286 D85 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D86 2.14237 0.00002 0.00000 0.00041 0.00041 2.14278 D87 2.54917 0.00001 0.00000 0.00041 0.00041 2.54958 D88 3.00804 0.00001 0.00000 0.00042 0.00042 3.00845 D89 2.15520 0.00000 0.00000 0.00013 0.00013 2.15533 D90 -1.98534 0.00001 0.00000 0.00052 0.00052 -1.98482 D91 3.09997 0.00000 0.00000 -0.00013 -0.00013 3.09984 D92 -2.72435 0.00000 0.00000 -0.00012 -0.00012 -2.72447 D93 2.70600 -0.00001 0.00000 -0.00041 -0.00041 2.70559 D94 -1.43454 0.00000 0.00000 -0.00002 -0.00002 -1.43456 D95 2.07136 0.00000 0.00000 -0.00003 -0.00003 2.07133 D96 2.53023 0.00000 0.00000 -0.00003 -0.00003 2.53020 D97 1.67739 -0.00001 0.00000 -0.00031 -0.00031 1.67708 D98 -2.46314 0.00000 0.00000 0.00008 0.00008 -2.46307 D99 -2.02876 -0.00001 0.00000 -0.00019 -0.00019 -2.02895 D100 -0.90293 0.00001 0.00000 -0.00028 -0.00028 -0.90321 D101 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00013 D102 -0.35571 0.00000 0.00000 0.00020 0.00020 -0.35552 D103 0.76169 0.00001 0.00000 0.00080 0.00080 0.76249 D104 -2.02165 -0.00002 0.00000 -0.00060 -0.00060 -2.02225 D105 0.41172 0.00001 0.00000 0.00003 0.00003 0.41176 D106 0.05586 0.00001 0.00000 0.00024 0.00024 0.05610 D107 1.17327 0.00002 0.00000 0.00085 0.00085 1.17411 D108 -1.61007 -0.00001 0.00000 -0.00055 -0.00055 -1.61063 D109 2.34175 -0.00003 0.00000 -0.00143 -0.00143 2.34032 D110 1.98589 -0.00003 0.00000 -0.00122 -0.00122 1.98467 D111 3.10330 -0.00002 0.00000 -0.00062 -0.00062 3.10268 D112 0.31996 -0.00005 0.00000 -0.00202 -0.00202 0.31794 D113 -1.38823 -0.00001 0.00000 0.00027 0.00027 -1.38796 D114 -1.74409 -0.00001 0.00000 0.00048 0.00048 -1.74361 D115 -0.62669 0.00000 0.00000 0.00109 0.00109 -0.62560 D116 2.87316 -0.00003 0.00000 -0.00031 -0.00031 2.87284 D117 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D118 -0.41095 -0.00001 0.00000 -0.00005 -0.00005 -0.41100 D119 -2.34089 0.00002 0.00000 0.00119 0.00119 -2.33970 D120 1.38904 0.00001 0.00000 -0.00050 -0.00050 1.38854 D121 0.35609 0.00000 0.00000 -0.00020 -0.00020 0.35589 D122 -0.05497 -0.00001 0.00000 -0.00025 -0.00025 -0.05521 D123 -1.98490 0.00002 0.00000 0.00099 0.00099 -1.98391 D124 1.74503 0.00000 0.00000 -0.00070 -0.00070 1.74433 D125 -0.76167 -0.00001 0.00000 -0.00080 -0.00080 -0.76247 D126 -1.17272 -0.00002 0.00000 -0.00085 -0.00085 -1.17357 D127 -3.10265 0.00001 0.00000 0.00039 0.00039 -3.10227 D128 0.62728 -0.00001 0.00000 -0.00130 -0.00130 0.62598 D129 2.02168 0.00002 0.00000 0.00059 0.00059 2.02227 D130 1.61062 0.00001 0.00000 0.00055 0.00055 1.61117 D131 -0.31931 0.00004 0.00000 0.00178 0.00178 -0.31753 D132 -2.87257 0.00003 0.00000 0.00010 0.00010 -2.87247 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002160 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.559489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982886 -1.205453 -0.235681 2 6 0 -1.406238 0.001110 0.307688 3 1 0 -1.297991 -2.124702 0.226287 4 1 0 -0.851105 -1.277433 -1.299353 5 6 0 -0.980902 1.207080 -0.235466 6 1 0 -1.775362 0.001293 1.318263 7 1 0 -1.294398 2.126736 0.226809 8 1 0 -0.849326 1.279225 -1.299169 9 6 0 0.980909 -1.207082 0.235760 10 6 0 1.406203 -0.001260 -0.307719 11 1 0 1.294525 -2.126865 -0.226159 12 1 0 0.849109 -1.278807 1.299455 13 6 0 0.982925 1.205448 0.235403 14 1 0 1.775087 -0.001723 -1.318384 15 1 0 1.297765 2.124572 -0.227015 16 1 0 0.851579 1.277824 1.299107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075976 2.130122 0.000000 4 H 1.074219 2.127305 1.801429 0.000000 5 C 2.412533 1.389349 3.378539 2.705829 0.000000 6 H 2.121084 1.075879 2.437242 3.056355 2.121123 7 H 3.378523 2.130103 4.251440 3.756867 1.075986 8 H 2.706006 2.127374 3.756998 2.556659 1.074236 9 C 2.019591 2.676447 2.456725 2.391191 3.146256 10 C 2.676381 2.878985 3.479487 2.776219 2.676485 11 H 2.456764 3.479567 2.631701 2.544996 4.036439 12 H 2.391282 2.776397 2.545047 3.105565 3.447398 13 C 3.146232 2.676519 4.036404 3.447294 2.019489 14 H 3.198066 3.572806 4.041887 2.919706 3.198341 15 H 4.036150 3.479458 4.999975 4.164275 2.456458 16 H 3.447825 2.776805 4.165186 4.022494 2.391214 6 7 8 9 10 6 H 0.000000 7 H 2.437234 0.000000 8 H 3.056404 1.801382 0.000000 9 C 3.198283 4.036266 3.447824 0.000000 10 C 3.572979 3.479559 2.776693 1.389335 0.000000 11 H 4.042092 5.000083 4.165201 1.075977 2.130099 12 H 2.920079 4.164483 4.022569 1.074227 2.127320 13 C 3.198551 2.456633 2.391129 2.412530 1.389348 14 H 4.422398 4.042239 2.920400 2.121078 1.075881 15 H 4.042315 2.631591 2.544431 3.378531 2.130125 16 H 2.920739 2.544738 3.105498 2.705954 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 3.378527 2.705853 0.000000 14 H 2.437238 3.056381 2.121093 0.000000 15 H 4.251438 3.756912 1.075985 2.437222 0.000000 16 H 3.756933 2.556632 1.074224 3.056364 1.801419 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 -0.976244 1.206504 0.256854 2 6 0 -1.412549 0.000431 -0.277276 3 1 0 -1.300234 2.126118 -0.198188 4 1 0 -0.821461 1.278294 1.317436 5 6 0 -0.976918 -1.206029 0.256549 6 1 0 -1.803396 0.000697 -1.279650 7 1 0 -1.301327 -2.125321 -0.198871 8 1 0 -0.822498 -1.278365 1.317164 9 6 0 0.976920 1.205996 -0.256855 10 6 0 1.412517 -0.000316 0.277297 11 1 0 1.301442 2.125414 0.198207 12 1 0 0.822276 1.277912 -1.317456 13 6 0 0.976291 -1.206535 -0.256588 14 1 0 1.803125 -0.000303 1.279766 15 1 0 1.300026 -2.126024 0.198910 16 1 0 0.821942 -1.278720 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904580 4.0356489 2.4721343 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 231.7769385033 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) = -231.619321866 A.U. after 8 cycles Convg = 0.2754D-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 -0.000067402 0.000062985 -0.000087609 2 6 0.000166578 -0.000019492 0.000106632 3 1 0.000024143 -0.000018977 0.000013802 4 1 -0.000058216 -0.000005632 -0.000030174 5 6 -0.000052862 -0.000034046 -0.000096177 6 1 -0.000090994 0.000003891 -0.000038668 7 1 0.000022527 0.000013430 0.000013084 8 1 -0.000054975 -0.000010580 -0.000020481 9 6 0.000075415 0.000059978 0.000094256 10 6 -0.000167865 -0.000003248 -0.000113337 11 1 -0.000031494 -0.000020022 -0.000016968 12 1 0.000054979 -0.000000623 0.000025240 13 6 0.000040927 -0.000037060 0.000086405 14 1 0.000098110 -0.000001030 0.000041376 15 1 -0.000010526 0.000011988 -0.000005587 16 1 0.000051654 -0.000001562 0.000028206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167865 RMS 0.000061016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031851 RMS 0.000008771 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00792 0.01740 0.01776 0.01904 Eigenvalues --- 0.02049 0.02415 0.03239 0.03708 0.03877 Eigenvalues --- 0.04021 0.04160 0.04189 0.04471 0.04945 Eigenvalues --- 0.04962 0.05171 0.05307 0.05788 0.05982 Eigenvalues --- 0.06118 0.06819 0.06848 0.09627 0.10159 Eigenvalues --- 0.10211 0.10575 0.11444 0.24781 0.24885 Eigenvalues --- 0.25052 0.25904 0.26970 0.27552 0.27747 Eigenvalues --- 0.28226 0.31656 0.32361 0.32391 0.33082 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R21 R6 1 0.31413 -0.31391 -0.23799 -0.23749 0.23332 R14 R25 R22 R7 R15 1 0.23285 -0.16514 -0.16278 0.16129 0.15759 RFO step: Lambda0=1.719070828D-09 Lambda=-8.40033749D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022996 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00002 0.00000 -0.00016 -0.00016 2.62532 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R4 3.81647 0.00001 0.00000 0.00205 0.00205 3.81852 R5 5.05763 -0.00001 0.00000 0.00101 0.00101 5.05863 R6 4.64261 0.00000 0.00000 0.00099 0.00099 4.64360 R7 4.51887 0.00003 0.00000 0.00210 0.00210 4.52096 R8 2.62549 -0.00001 0.00000 -0.00017 -0.00017 2.62532 R9 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R10 5.05775 -0.00001 0.00000 0.00099 0.00099 5.05874 R11 5.24663 0.00000 0.00000 0.00107 0.00107 5.24770 R12 5.05789 -0.00001 0.00000 0.00104 0.00104 5.05892 R13 5.24740 0.00000 0.00000 0.00086 0.00086 5.24827 R14 4.64254 0.00001 0.00000 0.00107 0.00107 4.64360 R15 4.51870 0.00003 0.00000 0.00207 0.00207 4.52077 R16 5.24629 0.00001 0.00000 0.00106 0.00106 5.24736 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R19 5.05782 -0.00001 0.00000 0.00105 0.00105 5.05887 R20 3.81628 0.00001 0.00000 0.00220 0.00220 3.81848 R21 4.64203 0.00001 0.00000 0.00132 0.00132 4.64335 R22 4.51874 0.00003 0.00000 0.00207 0.00207 4.52081 R23 4.64236 0.00000 0.00000 0.00120 0.00120 4.64356 R24 5.24719 0.00000 0.00000 0.00096 0.00096 5.24815 R25 4.51858 0.00003 0.00000 0.00214 0.00214 4.52072 R26 2.62546 -0.00002 0.00000 -0.00015 -0.00015 2.62531 R27 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R28 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 R29 2.62549 -0.00001 0.00000 -0.00017 -0.00017 2.62532 R30 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R32 2.02999 0.00000 0.00000 0.00002 0.00002 2.03001 A1 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707 A2 2.07468 0.00000 0.00000 0.00014 0.00014 2.07482 A3 1.46237 0.00000 0.00000 -0.00013 -0.00013 1.46225 A4 2.22265 0.00000 0.00000 -0.00039 -0.00039 2.22226 A5 1.98648 0.00000 0.00000 0.00011 0.00011 1.98659 A6 2.28812 -0.00001 0.00000 -0.00059 -0.00059 2.28753 A7 1.52016 -0.00001 0.00000 -0.00043 -0.00043 1.51973 A8 1.49324 0.00000 0.00000 -0.00030 -0.00030 1.49295 A9 1.43537 0.00001 0.00000 0.00017 0.00017 1.43554 A10 2.14079 0.00001 0.00000 -0.00009 -0.00009 2.14070 A11 0.85179 0.00000 0.00000 -0.00017 -0.00017 0.85162 A12 0.85953 0.00000 0.00000 -0.00026 -0.00026 0.85927 A13 0.76095 0.00000 0.00000 -0.00022 -0.00022 0.76073 A14 2.10323 0.00000 0.00000 -0.00003 -0.00003 2.10320 A15 2.06241 0.00001 0.00000 0.00022 0.00022 2.06263 A16 1.67921 0.00000 0.00000 0.00012 0.00012 1.67934 A17 1.86624 0.00000 0.00000 0.00013 0.00013 1.86637 A18 2.06247 0.00000 0.00000 0.00020 0.00020 2.06266 A19 1.67929 0.00000 0.00000 0.00014 0.00014 1.67943 A20 1.86619 0.00000 0.00000 0.00016 0.00016 1.86635 A21 1.90851 0.00001 0.00000 0.00034 0.00034 1.90884 A22 1.51402 0.00001 0.00000 0.00042 0.00042 1.51444 A23 1.90874 0.00001 0.00000 0.00031 0.00031 1.90905 A24 1.51429 0.00001 0.00000 0.00038 0.00038 1.51467 A25 0.93508 0.00000 0.00000 -0.00027 -0.00027 0.93480 A26 1.03786 -0.00001 0.00000 -0.00031 -0.00031 1.03755 A27 1.03789 -0.00001 0.00000 -0.00032 -0.00032 1.03757 A28 0.95687 -0.00001 0.00000 -0.00034 -0.00034 0.95653 A29 2.07686 0.00000 0.00000 0.00016 0.00016 2.07702 A30 2.07476 0.00000 0.00000 0.00011 0.00011 2.07487 A31 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A32 2.22288 0.00000 0.00000 -0.00047 -0.00047 2.22240 A33 1.98635 0.00000 0.00000 0.00017 0.00017 1.98653 A34 2.28806 -0.00001 0.00000 -0.00059 -0.00059 2.28747 A35 1.52033 -0.00001 0.00000 -0.00043 -0.00043 1.51990 A36 1.49299 0.00000 0.00000 -0.00027 -0.00027 1.49273 A37 1.43508 0.00001 0.00000 0.00021 0.00021 1.43529 A38 2.14077 0.00001 0.00000 -0.00010 -0.00010 2.14067 A39 0.85182 0.00000 0.00000 -0.00021 -0.00021 0.85162 A40 0.85952 0.00000 0.00000 -0.00027 -0.00027 0.85925 A41 0.76102 0.00000 0.00000 -0.00024 -0.00024 0.76078 A42 0.85179 0.00000 0.00000 -0.00018 -0.00018 0.85162 A43 0.85952 0.00000 0.00000 -0.00026 -0.00026 0.85926 A44 1.46233 0.00000 0.00000 -0.00012 -0.00012 1.46221 A45 2.28815 -0.00001 0.00000 -0.00064 -0.00064 2.28751 A46 0.76098 0.00000 0.00000 -0.00023 -0.00023 0.76076 A47 2.22260 0.00000 0.00000 -0.00039 -0.00039 2.22221 A48 1.52020 -0.00001 0.00000 -0.00047 -0.00047 1.51973 A49 1.43545 0.00001 0.00000 0.00019 0.00019 1.43564 A50 1.49327 -0.00001 0.00000 -0.00034 -0.00034 1.49293 A51 2.14091 0.00001 0.00000 -0.00007 -0.00007 2.14084 A52 2.07689 0.00000 0.00000 0.00016 0.00016 2.07705 A53 2.07471 0.00000 0.00000 0.00013 0.00013 2.07484 A54 1.98644 0.00000 0.00000 0.00012 0.00012 1.98656 A55 0.93510 0.00000 0.00000 -0.00028 -0.00028 0.93482 A56 1.03792 -0.00001 0.00000 -0.00033 -0.00033 1.03759 A57 1.67932 0.00000 0.00000 0.00014 0.00014 1.67945 A58 1.90832 0.00001 0.00000 0.00036 0.00036 1.90868 A59 1.03793 -0.00001 0.00000 -0.00032 -0.00032 1.03761 A60 0.95693 -0.00001 0.00000 -0.00035 -0.00035 0.95658 A61 1.86625 0.00000 0.00000 0.00016 0.00016 1.86640 A62 1.51381 0.00001 0.00000 0.00044 0.00044 1.51425 A63 1.67926 0.00000 0.00000 0.00012 0.00012 1.67938 A64 1.90853 0.00001 0.00000 0.00035 0.00035 1.90888 A65 1.86634 0.00000 0.00000 0.00011 0.00011 1.86645 A66 1.51406 0.00001 0.00000 0.00043 0.00043 1.51449 A67 2.10324 -0.00001 0.00000 -0.00003 -0.00003 2.10321 A68 2.06241 0.00001 0.00000 0.00020 0.00020 2.06261 A69 2.06242 0.00001 0.00000 0.00023 0.00023 2.06264 A70 0.85178 0.00000 0.00000 -0.00019 -0.00019 0.85159 A71 0.85954 -0.00001 0.00000 -0.00028 -0.00028 0.85926 A72 1.46228 0.00000 0.00000 -0.00013 -0.00013 1.46214 A73 2.28785 0.00000 0.00000 -0.00052 -0.00052 2.28733 A74 0.76099 0.00000 0.00000 -0.00023 -0.00023 0.76075 A75 2.22279 0.00000 0.00000 -0.00045 -0.00045 2.22235 A76 1.52017 -0.00001 0.00000 -0.00037 -0.00037 1.51980 A77 1.43523 0.00001 0.00000 0.00015 0.00015 1.43538 A78 1.49276 0.00000 0.00000 -0.00018 -0.00018 1.49258 A79 2.14090 0.00001 0.00000 -0.00017 -0.00017 2.14074 A80 2.07690 0.00000 0.00000 0.00015 0.00015 2.07705 A81 2.07471 0.00000 0.00000 0.00012 0.00012 2.07484 A82 1.98644 0.00000 0.00000 0.00015 0.00015 1.98659 D1 3.10259 0.00000 0.00000 -0.00003 -0.00003 3.10256 D2 0.31769 -0.00002 0.00000 -0.00129 -0.00129 0.31641 D3 2.34030 -0.00001 0.00000 -0.00075 -0.00075 2.33954 D4 1.98464 -0.00001 0.00000 -0.00068 -0.00068 1.98396 D5 -0.62560 0.00000 0.00000 0.00074 0.00074 -0.62486 D6 2.87269 -0.00002 0.00000 -0.00052 -0.00052 2.87217 D7 -1.38790 -0.00001 0.00000 0.00001 0.00001 -1.38788 D8 -1.74355 -0.00001 0.00000 0.00009 0.00009 -1.74346 D9 0.76239 0.00001 0.00000 0.00071 0.00071 0.76310 D10 -2.02250 -0.00001 0.00000 -0.00055 -0.00055 -2.02305 D11 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D12 -0.35555 0.00000 0.00000 0.00006 0.00006 -0.35549 D13 1.17401 0.00002 0.00000 0.00082 0.00082 1.17483 D14 -1.61089 -0.00001 0.00000 -0.00044 -0.00044 -1.61133 D15 0.41171 0.00001 0.00000 0.00009 0.00009 0.41181 D16 0.05606 0.00001 0.00000 0.00017 0.00017 0.05623 D17 -0.39399 -0.00001 0.00000 -0.00029 -0.00029 -0.39428 D18 -0.85280 -0.00001 0.00000 -0.00031 -0.00031 -0.85311 D19 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00016 D20 -2.14318 -0.00001 0.00000 -0.00043 -0.00043 -2.14361 D21 -2.54975 0.00000 0.00000 -0.00011 -0.00011 -2.54987 D22 -3.00857 0.00000 0.00000 -0.00013 -0.00013 -3.00870 D23 -2.15596 0.00000 0.00000 0.00020 0.00020 -2.15576 D24 1.98424 -0.00001 0.00000 -0.00025 -0.00025 1.98399 D25 -3.09917 0.00000 0.00000 0.00004 0.00004 -3.09914 D26 2.72520 0.00000 0.00000 0.00002 0.00002 2.72521 D27 -2.70538 0.00001 0.00000 0.00035 0.00035 -2.70503 D28 1.43482 0.00000 0.00000 -0.00010 -0.00010 1.43472 D29 -2.07075 0.00000 0.00000 -0.00006 -0.00006 -2.07081 D30 -2.52956 0.00000 0.00000 -0.00008 -0.00008 -2.52964 D31 -1.67695 0.00001 0.00000 0.00025 0.00025 -1.67670 D32 2.46325 0.00000 0.00000 -0.00020 -0.00020 2.46305 D33 -3.10242 0.00000 0.00000 0.00004 0.00004 -3.10237 D34 0.62599 0.00000 0.00000 -0.00082 -0.00082 0.62518 D35 -0.76236 -0.00001 0.00000 -0.00070 -0.00070 -0.76307 D36 -1.17344 -0.00002 0.00000 -0.00087 -0.00087 -1.17431 D37 -0.31753 0.00002 0.00000 0.00131 0.00131 -0.31623 D38 -2.87231 0.00002 0.00000 0.00044 0.00044 -2.87186 D39 2.02252 0.00001 0.00000 0.00056 0.00056 2.02308 D40 1.61145 0.00001 0.00000 0.00039 0.00039 1.61184 D41 -2.33992 0.00001 0.00000 0.00073 0.00073 -2.33919 D42 1.38849 0.00001 0.00000 -0.00013 -0.00013 1.38836 D43 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00012 D44 -0.41094 0.00000 0.00000 -0.00018 -0.00018 -0.41112 D45 -1.98414 0.00001 0.00000 0.00064 0.00064 -1.98350 D46 1.74427 0.00001 0.00000 -0.00022 -0.00022 1.74405 D47 0.35591 0.00000 0.00000 -0.00011 -0.00011 0.35580 D48 -0.05517 -0.00001 0.00000 -0.00027 -0.00027 -0.05544 D49 -2.70542 0.00001 0.00000 0.00037 0.00037 -2.70505 D50 -1.67695 0.00001 0.00000 0.00026 0.00026 -1.67669 D51 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00022 D52 -2.15595 0.00000 0.00000 0.00022 0.00022 -2.15574 D53 1.43467 0.00000 0.00000 -0.00004 -0.00004 1.43463 D54 2.46314 0.00000 0.00000 -0.00015 -0.00015 2.46299 D55 -2.14336 -0.00001 0.00000 -0.00038 -0.00038 -2.14373 D56 1.98413 0.00000 0.00000 -0.00019 -0.00019 1.98394 D57 -3.09919 0.00000 0.00000 0.00005 0.00005 -3.09914 D58 -2.07072 0.00000 0.00000 -0.00005 -0.00005 -2.07077 D59 -0.39403 -0.00001 0.00000 -0.00028 -0.00028 -0.39431 D60 -2.54973 0.00000 0.00000 -0.00010 -0.00010 -2.54982 D61 2.72518 0.00000 0.00000 0.00003 0.00003 2.72521 D62 -2.52954 0.00000 0.00000 -0.00007 -0.00007 -2.52961 D63 -0.85285 -0.00001 0.00000 -0.00030 -0.00030 -0.85315 D64 -3.00854 0.00000 0.00000 -0.00012 -0.00012 -3.00866 D65 -0.90276 0.00001 0.00000 -0.00005 -0.00005 -0.90280 D66 2.70560 -0.00001 0.00000 -0.00038 -0.00038 2.70522 D67 1.67713 -0.00001 0.00000 -0.00028 -0.00028 1.67685 D68 -0.00019 0.00000 0.00000 0.00002 0.00002 -0.00016 D69 2.15534 -0.00001 0.00000 -0.00013 -0.00013 2.15521 D70 -1.43450 0.00000 0.00000 0.00004 0.00004 -1.43446 D71 -2.46297 0.00000 0.00000 0.00014 0.00014 -2.46284 D72 2.14290 0.00001 0.00000 0.00044 0.00044 2.14334 D73 -1.98476 0.00000 0.00000 0.00029 0.00029 -1.98447 D74 3.09981 0.00000 0.00000 -0.00012 -0.00012 3.09970 D75 2.07134 0.00000 0.00000 -0.00002 -0.00002 2.07132 D76 0.39403 0.00001 0.00000 0.00029 0.00029 0.39431 D77 2.54955 0.00000 0.00000 0.00013 0.00013 2.54969 D78 -2.72451 0.00000 0.00000 -0.00011 -0.00011 -2.72462 D79 2.53021 0.00000 0.00000 -0.00001 -0.00001 2.53020 D80 0.85289 0.00001 0.00000 0.00030 0.00030 0.85319 D81 3.00842 0.00000 0.00000 0.00014 0.00014 3.00856 D82 -2.02947 0.00000 0.00000 -0.00004 -0.00004 -2.02951 D83 0.39399 0.00001 0.00000 0.00029 0.00029 0.39428 D84 0.85286 0.00001 0.00000 0.00030 0.00030 0.85317 D85 -0.00026 0.00000 0.00000 0.00003 0.00003 -0.00022 D86 2.14278 0.00001 0.00000 0.00044 0.00044 2.14322 D87 2.54958 0.00000 0.00000 0.00011 0.00011 2.54969 D88 3.00845 0.00000 0.00000 0.00012 0.00012 3.00857 D89 2.15533 -0.00001 0.00000 -0.00015 -0.00015 2.15518 D90 -1.98482 0.00001 0.00000 0.00026 0.00026 -1.98456 D91 3.09984 0.00000 0.00000 -0.00014 -0.00014 3.09970 D92 -2.72447 0.00000 0.00000 -0.00013 -0.00013 -2.72460 D93 2.70559 -0.00001 0.00000 -0.00039 -0.00039 2.70520 D94 -1.43456 0.00000 0.00000 0.00001 0.00001 -1.43455 D95 2.07133 0.00000 0.00000 -0.00003 -0.00003 2.07130 D96 2.53020 0.00000 0.00000 -0.00002 -0.00002 2.53019 D97 1.67708 -0.00001 0.00000 -0.00029 -0.00029 1.67680 D98 -2.46307 0.00000 0.00000 0.00012 0.00012 -2.46295 D99 -2.02895 0.00000 0.00000 -0.00011 -0.00011 -2.02906 D100 -0.90321 0.00001 0.00000 -0.00001 -0.00001 -0.90322 D101 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00012 D102 -0.35552 0.00000 0.00000 0.00006 0.00006 -0.35546 D103 0.76249 0.00001 0.00000 0.00070 0.00070 0.76319 D104 -2.02225 -0.00001 0.00000 -0.00059 -0.00059 -2.02284 D105 0.41176 0.00000 0.00000 0.00010 0.00010 0.41185 D106 0.05610 0.00001 0.00000 0.00017 0.00017 0.05628 D107 1.17411 0.00002 0.00000 0.00081 0.00081 1.17492 D108 -1.61063 -0.00001 0.00000 -0.00048 -0.00048 -1.61110 D109 2.34032 -0.00001 0.00000 -0.00081 -0.00081 2.33952 D110 1.98467 -0.00001 0.00000 -0.00073 -0.00073 1.98394 D111 3.10268 0.00000 0.00000 -0.00009 -0.00009 3.10259 D112 0.31794 -0.00003 0.00000 -0.00138 -0.00138 0.31656 D113 -1.38796 -0.00001 0.00000 -0.00001 -0.00001 -1.38797 D114 -1.74361 -0.00001 0.00000 0.00006 0.00006 -1.74355 D115 -0.62560 0.00000 0.00000 0.00070 0.00070 -0.62490 D116 2.87284 -0.00002 0.00000 -0.00059 -0.00059 2.87226 D117 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D118 -0.41100 -0.00001 0.00000 -0.00017 -0.00017 -0.41116 D119 -2.33970 0.00001 0.00000 0.00064 0.00064 -2.33906 D120 1.38854 0.00001 0.00000 -0.00018 -0.00018 1.38837 D121 0.35589 0.00000 0.00000 -0.00010 -0.00010 0.35578 D122 -0.05521 -0.00001 0.00000 -0.00025 -0.00025 -0.05546 D123 -1.98391 0.00001 0.00000 0.00056 0.00056 -1.98336 D124 1.74433 0.00001 0.00000 -0.00026 -0.00026 1.74407 D125 -0.76247 -0.00001 0.00000 -0.00069 -0.00069 -0.76316 D126 -1.17357 -0.00002 0.00000 -0.00084 -0.00084 -1.17441 D127 -3.10227 0.00000 0.00000 -0.00003 -0.00003 -3.10230 D128 0.62598 0.00000 0.00000 -0.00085 -0.00085 0.62512 D129 2.02227 0.00001 0.00000 0.00059 0.00059 2.02286 D130 1.61117 0.00001 0.00000 0.00044 0.00044 1.61161 D131 -0.31753 0.00002 0.00000 0.00125 0.00125 -0.31628 D132 -2.87247 0.00002 0.00000 0.00043 0.00043 -2.87204 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.191601D-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) 2.0196 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6764 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4568 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3913 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6764 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7764 -DE/DX = 0.0 ! ! R12 R(2,13) 2.6765 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7768 -DE/DX = 0.0 ! ! R14 R(3,9) 2.4567 -DE/DX = 0.0 ! ! R15 R(4,9) 2.3912 -DE/DX = 0.0 ! ! R16 R(4,10) 2.7762 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,10) 2.6765 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0195 -DE/DX = 0.0 ! ! R21 R(5,15) 2.4565 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3912 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4566 -DE/DX = 0.0 ! ! R24 R(8,10) 2.7767 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3911 -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) 1.3893 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9988 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8705 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7879 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.3486 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8167 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.0997 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.099 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.5565 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2406 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6584 -DE/DX = 0.0 ! ! A11 A(10,1,11) 48.804 -DE/DX = 0.0 ! ! A12 A(10,1,12) 49.2473 -DE/DX = 0.0 ! ! A13 A(11,1,12) 43.5995 -DE/DX = 0.0 ! ! A14 A(1,2,5) 120.5065 -DE/DX = 0.0 ! ! A15 A(1,2,6) 118.1676 -DE/DX = 0.0 ! ! A16 A(1,2,13) 96.2119 -DE/DX = 0.0 ! ! A17 A(1,2,16) 106.9276 -DE/DX = 0.0 ! ! A18 A(5,2,6) 118.1706 -DE/DX = 0.0 ! ! A19 A(5,2,9) 96.2161 -DE/DX = 0.0 ! ! A20 A(5,2,12) 106.9247 -DE/DX = 0.0 ! ! A21 A(6,2,9) 109.3493 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.7467 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.3627 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.7625 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.576 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4651 -DE/DX = 0.0 ! ! A27 A(12,2,13) 59.467 -DE/DX = 0.0 ! ! A28 A(12,2,16) 54.8244 -DE/DX = 0.0 ! ! A29 A(2,5,7) 118.9956 -DE/DX = 0.0 ! ! A30 A(2,5,8) 118.875 -DE/DX = 0.0 ! ! A31 A(2,5,10) 83.7837 -DE/DX = 0.0 ! ! A32 A(2,5,15) 127.3615 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8098 -DE/DX = 0.0 ! ! A34 A(7,5,10) 131.0962 -DE/DX = 0.0 ! ! A35 A(7,5,15) 87.1085 -DE/DX = 0.0 ! ! A36 A(7,5,16) 85.5422 -DE/DX = 0.0 ! ! A37 A(8,5,15) 82.2243 -DE/DX = 0.0 ! ! A38 A(8,5,16) 122.6572 -DE/DX = 0.0 ! ! A39 A(10,5,15) 48.8058 -DE/DX = 0.0 ! ! A40 A(10,5,16) 49.2468 -DE/DX = 0.0 ! ! A41 A(15,5,16) 43.6033 -DE/DX = 0.0 ! ! A42 A(2,9,3) 48.8041 -DE/DX = 0.0 ! ! A43 A(2,9,4) 49.2468 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7854 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.1011 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.601 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3458 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.101 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2453 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5582 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6651 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9972 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8719 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8145 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5771 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4685 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2178 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.3388 -DE/DX = 0.0 ! ! A59 A(4,10,5) 59.469 -DE/DX = 0.0 ! ! A60 A(4,10,8) 54.8281 -DE/DX = 0.0 ! ! A61 A(4,10,13) 106.928 -DE/DX = 0.0 ! ! A62 A(4,10,14) 86.735 -DE/DX = 0.0 ! ! A63 A(5,10,9) 96.2148 -DE/DX = 0.0 ! ! A64 A(5,10,14) 109.3507 -DE/DX = 0.0 ! ! A65 A(8,10,9) 106.9334 -DE/DX = 0.0 ! ! A66 A(8,10,14) 86.7493 -DE/DX = 0.0 ! ! A67 A(9,10,13) 120.5068 -DE/DX = 0.0 ! ! A68 A(9,10,14) 118.1675 -DE/DX = 0.0 ! ! A69 A(13,10,14) 118.1677 -DE/DX = 0.0 ! ! A70 A(2,13,7) 48.8035 -DE/DX = 0.0 ! ! A71 A(2,13,8) 49.248 -DE/DX = 0.0 ! ! A72 A(2,13,10) 83.7824 -DE/DX = 0.0 ! ! A73 A(2,13,15) 131.084 -DE/DX = 0.0 ! ! A74 A(7,13,8) 43.6013 -DE/DX = 0.0 ! ! A75 A(7,13,10) 127.3567 -DE/DX = 0.0 ! ! A76 A(7,13,15) 87.0994 -DE/DX = 0.0 ! ! A77 A(7,13,16) 82.2327 -DE/DX = 0.0 ! ! A78 A(8,13,15) 85.5291 -DE/DX = 0.0 ! ! A79 A(8,13,16) 122.6647 -DE/DX = 0.0 ! ! A80 A(10,13,15) 118.9978 -DE/DX = 0.0 ! ! A81 A(10,13,16) 118.8723 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8146 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7654 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.2025 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 134.0891 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 113.7117 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.8443 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5928 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -79.5206 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -99.898 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) 43.6819 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) -115.881 -DE/DX = 0.0 ! ! D11 D(10,1,2,13) 0.0056 -DE/DX = 0.0 ! ! D12 D(10,1,2,16) -20.3718 -DE/DX = 0.0 ! ! D13 D(11,1,2,5) 67.2657 -DE/DX = 0.0 ! ! D14 D(11,1,2,6) -92.2972 -DE/DX = 0.0 ! ! D15 D(11,1,2,13) 23.5894 -DE/DX = 0.0 ! ! D16 D(11,1,2,16) 3.212 -DE/DX = 0.0 ! ! D17 D(2,1,10,5) -22.5738 -DE/DX = 0.0 ! ! D18 D(2,1,10,8) -48.862 -DE/DX = 0.0 ! ! D19 D(2,1,10,13) -0.0108 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) -122.7951 -DE/DX = 0.0 ! ! D21 D(3,1,10,5) -146.0901 -DE/DX = 0.0 ! ! D22 D(3,1,10,8) -172.3783 -DE/DX = 0.0 ! ! D23 D(3,1,10,13) -123.5272 -DE/DX = 0.0 ! ! D24 D(3,1,10,14) 113.6885 -DE/DX = 0.0 ! ! D25 D(11,1,10,5) -177.5696 -DE/DX = 0.0 ! ! D26 D(11,1,10,8) 156.1422 -DE/DX = 0.0 ! ! D27 D(11,1,10,13) -155.0066 -DE/DX = 0.0 ! ! D28 D(11,1,10,14) 82.2091 -DE/DX = 0.0 ! ! D29 D(12,1,10,5) -118.6451 -DE/DX = 0.0 ! ! D30 D(12,1,10,8) -144.9333 -DE/DX = 0.0 ! ! D31 D(12,1,10,13) -96.0821 -DE/DX = 0.0 ! ! D32 D(12,1,10,14) 141.1336 -DE/DX = 0.0 ! ! D33 D(1,2,5,7) -177.7555 -DE/DX = 0.0 ! ! D34 D(1,2,5,8) 35.8666 -DE/DX = 0.0 ! ! D35 D(1,2,5,10) -43.6802 -DE/DX = 0.0 ! ! D36 D(1,2,5,15) -67.2332 -DE/DX = 0.0 ! ! D37 D(6,2,5,7) -18.1932 -DE/DX = 0.0 ! ! D38 D(6,2,5,8) -164.571 -DE/DX = 0.0 ! ! D39 D(6,2,5,10) 115.8821 -DE/DX = 0.0 ! ! D40 D(6,2,5,15) 92.3291 -DE/DX = 0.0 ! ! D41 D(9,2,5,7) -134.0676 -DE/DX = 0.0 ! ! D42 D(9,2,5,8) 79.5546 -DE/DX = 0.0 ! ! D43 D(9,2,5,10) 0.0077 -DE/DX = 0.0 ! ! D44 D(9,2,5,15) -23.5452 -DE/DX = 0.0 ! ! D45 D(12,2,5,7) -113.6831 -DE/DX = 0.0 ! ! D46 D(12,2,5,8) 99.9391 -DE/DX = 0.0 ! ! D47 D(12,2,5,10) 20.3922 -DE/DX = 0.0 ! ! D48 D(12,2,5,15) -3.1608 -DE/DX = 0.0 ! ! D49 D(5,2,9,3) -155.0092 -DE/DX = 0.0 ! ! D50 D(5,2,9,4) -96.0823 -DE/DX = 0.0 ! ! D51 D(5,2,9,10) -0.0148 -DE/DX = 0.0 ! ! D52 D(5,2,9,11) -123.5271 -DE/DX = 0.0 ! ! D53 D(6,2,9,3) 82.2003 -DE/DX = 0.0 ! ! D54 D(6,2,9,4) 141.1273 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) -122.8053 -DE/DX = 0.0 ! ! D56 D(6,2,9,11) 113.6825 -DE/DX = 0.0 ! ! D57 D(13,2,9,3) -177.5706 -DE/DX = 0.0 ! ! D58 D(13,2,9,4) -118.6437 -DE/DX = 0.0 ! ! D59 D(13,2,9,10) -22.5762 -DE/DX = 0.0 ! ! D60 D(13,2,9,11) -146.0885 -DE/DX = 0.0 ! ! D61 D(16,2,9,3) 156.1411 -DE/DX = 0.0 ! ! D62 D(16,2,9,4) -144.932 -DE/DX = 0.0 ! ! D63 D(16,2,9,10) -48.8646 -DE/DX = 0.0 ! ! D64 D(16,2,9,11) -172.3768 -DE/DX = 0.0 ! ! D65 D(9,2,12,1) -51.7241 -DE/DX = 0.0 ! ! D66 D(1,2,13,7) 155.0193 -DE/DX = 0.0 ! ! D67 D(1,2,13,8) 96.0923 -DE/DX = 0.0 ! ! D68 D(1,2,13,10) -0.0108 -DE/DX = 0.0 ! ! D69 D(1,2,13,15) 123.4917 -DE/DX = 0.0 ! ! D70 D(6,2,13,7) -82.1909 -DE/DX = 0.0 ! ! D71 D(6,2,13,8) -141.1179 -DE/DX = 0.0 ! ! D72 D(6,2,13,10) 122.779 -DE/DX = 0.0 ! ! D73 D(6,2,13,15) -113.7185 -DE/DX = 0.0 ! ! D74 D(9,2,13,7) 177.6063 -DE/DX = 0.0 ! ! D75 D(9,2,13,8) 118.6793 -DE/DX = 0.0 ! ! D76 D(9,2,13,10) 22.5761 -DE/DX = 0.0 ! ! D77 D(9,2,13,15) 146.0787 -DE/DX = 0.0 ! ! D78 D(12,2,13,7) -156.1029 -DE/DX = 0.0 ! ! D79 D(12,2,13,8) 144.9702 -DE/DX = 0.0 ! ! D80 D(12,2,13,10) 48.867 -DE/DX = 0.0 ! ! D81 D(12,2,13,15) 172.3696 -DE/DX = 0.0 ! ! D82 D(1,4,9,10) -116.2799 -DE/DX = 0.0 ! ! D83 D(2,5,10,1) 22.5739 -DE/DX = 0.0 ! ! D84 D(2,5,10,4) 48.8653 -DE/DX = 0.0 ! ! D85 D(2,5,10,9) -0.0148 -DE/DX = 0.0 ! ! D86 D(2,5,10,14) 122.772 -DE/DX = 0.0 ! ! D87 D(7,5,10,1) 146.0801 -DE/DX = 0.0 ! ! D88 D(7,5,10,4) 172.3715 -DE/DX = 0.0 ! ! D89 D(7,5,10,9) 123.4914 -DE/DX = 0.0 ! ! D90 D(7,5,10,14) -113.7218 -DE/DX = 0.0 ! ! D91 D(15,5,10,1) 177.6079 -DE/DX = 0.0 ! ! D92 D(15,5,10,4) -156.1007 -DE/DX = 0.0 ! ! D93 D(15,5,10,9) 155.0191 -DE/DX = 0.0 ! ! D94 D(15,5,10,14) -82.194 -DE/DX = 0.0 ! ! D95 D(16,5,10,1) 118.6786 -DE/DX = 0.0 ! ! D96 D(16,5,10,4) 144.97 -DE/DX = 0.0 ! ! D97 D(16,5,10,9) 96.0898 -DE/DX = 0.0 ! ! D98 D(16,5,10,14) -141.1233 -DE/DX = 0.0 ! ! D99 D(13,5,16,2) -116.2503 -DE/DX = 0.0 ! ! D100 D(5,8,10,13) -51.7499 -DE/DX = 0.0 ! ! D101 D(2,9,10,5) 0.0077 -DE/DX = 0.0 ! ! D102 D(2,9,10,8) -20.3697 -DE/DX = 0.0 ! ! D103 D(2,9,10,13) 43.6875 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) -115.8664 -DE/DX = 0.0 ! ! D105 D(3,9,10,5) 23.5918 -DE/DX = 0.0 ! ! D106 D(3,9,10,8) 3.2145 -DE/DX = 0.0 ! ! D107 D(3,9,10,13) 67.2717 -DE/DX = 0.0 ! ! D108 D(3,9,10,14) -92.2822 -DE/DX = 0.0 ! ! D109 D(11,9,10,5) 134.0906 -DE/DX = 0.0 ! ! D110 D(11,9,10,8) 113.7132 -DE/DX = 0.0 ! ! D111 D(11,9,10,13) 177.7704 -DE/DX = 0.0 ! ! D112 D(11,9,10,14) 18.2165 -DE/DX = 0.0 ! ! D113 D(12,9,10,5) -79.5241 -DE/DX = 0.0 ! ! D114 D(12,9,10,8) -99.9015 -DE/DX = 0.0 ! ! D115 D(12,9,10,13) -35.8443 -DE/DX = 0.0 ! ! D116 D(12,9,10,14) 164.6018 -DE/DX = 0.0 ! ! D117 D(1,10,13,2) 0.0056 -DE/DX = 0.0 ! ! D118 D(1,10,13,7) -23.5484 -DE/DX = 0.0 ! ! D119 D(1,10,13,15) -134.0549 -DE/DX = 0.0 ! ! D120 D(1,10,13,16) 79.5577 -DE/DX = 0.0 ! ! D121 D(4,10,13,2) 20.3907 -DE/DX = 0.0 ! ! D122 D(4,10,13,7) -3.1633 -DE/DX = 0.0 ! ! D123 D(4,10,13,15) -113.6699 -DE/DX = 0.0 ! ! D124 D(4,10,13,16) 99.9428 -DE/DX = 0.0 ! ! D125 D(9,10,13,2) -43.6864 -DE/DX = 0.0 ! ! D126 D(9,10,13,7) -67.2404 -DE/DX = 0.0 ! ! D127 D(9,10,13,15) -177.7469 -DE/DX = 0.0 ! ! D128 D(9,10,13,16) 35.8657 -DE/DX = 0.0 ! ! D129 D(14,10,13,2) 115.8675 -DE/DX = 0.0 ! ! D130 D(14,10,13,7) 92.3134 -DE/DX = 0.0 ! ! D131 D(14,10,13,15) -18.1931 -DE/DX = 0.0 ! ! D132 D(14,10,13,16) -164.5804 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982886 -1.205453 -0.235681 2 6 0 -1.406238 0.001110 0.307688 3 1 0 -1.297991 -2.124702 0.226287 4 1 0 -0.851105 -1.277433 -1.299353 5 6 0 -0.980902 1.207080 -0.235466 6 1 0 -1.775362 0.001293 1.318263 7 1 0 -1.294398 2.126736 0.226809 8 1 0 -0.849326 1.279225 -1.299169 9 6 0 0.980909 -1.207082 0.235760 10 6 0 1.406203 -0.001260 -0.307719 11 1 0 1.294525 -2.126865 -0.226159 12 1 0 0.849109 -1.278807 1.299455 13 6 0 0.982925 1.205448 0.235403 14 1 0 1.775087 -0.001723 -1.318384 15 1 0 1.297765 2.124572 -0.227015 16 1 0 0.851579 1.277824 1.299107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075976 2.130122 0.000000 4 H 1.074219 2.127305 1.801429 0.000000 5 C 2.412533 1.389349 3.378539 2.705829 0.000000 6 H 2.121084 1.075879 2.437242 3.056355 2.121123 7 H 3.378523 2.130103 4.251440 3.756867 1.075986 8 H 2.706006 2.127374 3.756998 2.556659 1.074236 9 C 2.019591 2.676447 2.456725 2.391191 3.146256 10 C 2.676381 2.878985 3.479487 2.776219 2.676485 11 H 2.456764 3.479567 2.631701 2.544996 4.036439 12 H 2.391282 2.776397 2.545047 3.105565 3.447398 13 C 3.146232 2.676519 4.036404 3.447294 2.019489 14 H 3.198066 3.572806 4.041887 2.919706 3.198341 15 H 4.036150 3.479458 4.999975 4.164275 2.456458 16 H 3.447825 2.776805 4.165186 4.022494 2.391214 6 7 8 9 10 6 H 0.000000 7 H 2.437234 0.000000 8 H 3.056404 1.801382 0.000000 9 C 3.198283 4.036266 3.447824 0.000000 10 C 3.572979 3.479559 2.776693 1.389335 0.000000 11 H 4.042092 5.000083 4.165201 1.075977 2.130099 12 H 2.920079 4.164483 4.022569 1.074227 2.127320 13 C 3.198551 2.456633 2.391129 2.412530 1.389348 14 H 4.422398 4.042239 2.920400 2.121078 1.075881 15 H 4.042315 2.631591 2.544431 3.378531 2.130125 16 H 2.920739 2.544738 3.105498 2.705954 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 3.378527 2.705853 0.000000 14 H 2.437238 3.056381 2.121093 0.000000 15 H 4.251438 3.756912 1.075985 2.437222 0.000000 16 H 3.756933 2.556632 1.074224 3.056364 1.801419 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 -0.976244 1.206504 0.256854 2 6 0 -1.412549 0.000431 -0.277276 3 1 0 -1.300234 2.126118 -0.198188 4 1 0 -0.821461 1.278294 1.317436 5 6 0 -0.976918 -1.206029 0.256549 6 1 0 -1.803396 0.000697 -1.279650 7 1 0 -1.301327 -2.125321 -0.198871 8 1 0 -0.822498 -1.278365 1.317164 9 6 0 0.976920 1.205996 -0.256855 10 6 0 1.412517 -0.000316 0.277297 11 1 0 1.301442 2.125414 0.198207 12 1 0 0.822276 1.277912 -1.317456 13 6 0 0.976291 -1.206535 -0.256588 14 1 0 1.803125 -0.000303 1.279766 15 1 0 1.300026 -2.126024 0.198910 16 1 0 0.821942 -1.278720 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904580 4.0356489 2.4721343 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10061 -1.03222 -0.95535 -0.87202 Alpha occ. eigenvalues -- -0.76467 -0.74767 -0.65468 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50787 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47907 -0.33731 -0.28101 Alpha virt. eigenvalues -- 0.14395 0.20701 0.28005 0.28797 0.30965 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34119 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53009 0.53983 Alpha virt. eigenvalues -- 0.57300 0.57355 0.87993 0.88839 0.89381 Alpha virt. eigenvalues -- 0.93601 0.97949 0.98262 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14723 1.20025 Alpha virt. eigenvalues -- 1.26131 1.28944 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48838 1.61257 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77700 1.95899 2.00084 2.28262 2.30826 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373628 0.438464 0.387647 0.397049 -0.112799 -0.042450 2 C 0.438464 5.303619 -0.044471 -0.049704 0.438429 0.407691 3 H 0.387647 -0.044471 0.471710 -0.024073 0.003386 -0.002381 4 H 0.397049 -0.049704 -0.024073 0.474433 0.000552 0.002277 5 C -0.112799 0.438429 0.003386 0.000552 5.373621 -0.042443 6 H -0.042450 0.407691 -0.002381 0.002277 -0.042443 0.468954 7 H 0.003387 -0.044475 -0.000062 -0.000042 0.387644 -0.002383 8 H 0.000550 -0.049690 -0.000042 0.001855 0.397046 0.002277 9 C 0.093229 -0.055894 -0.010564 -0.021078 -0.018446 0.000217 10 C -0.055909 -0.052717 0.001085 -0.006398 -0.055896 0.000011 11 H -0.010565 0.001085 -0.000292 -0.000568 0.000187 -0.000017 12 H -0.021071 -0.006393 -0.000567 0.000965 0.000462 0.000402 13 C -0.018449 -0.055891 0.000187 0.000462 0.093270 0.000220 14 H 0.000217 0.000011 -0.000017 0.000403 0.000220 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010577 -0.000017 16 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021072 0.000401 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093229 -0.055909 -0.010565 -0.021071 2 C -0.044475 -0.049690 -0.055894 -0.052717 0.001085 -0.006393 3 H -0.000062 -0.000042 -0.010564 0.001085 -0.000292 -0.000567 4 H -0.000042 0.001855 -0.021078 -0.006398 -0.000568 0.000965 5 C 0.387644 0.397046 -0.018446 -0.055896 0.000187 0.000462 6 H -0.002383 0.002277 0.000217 0.000011 -0.000017 0.000402 7 H 0.471745 -0.024083 0.000187 0.001086 0.000000 -0.000011 8 H -0.024083 0.474440 0.000461 -0.006392 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373621 0.438466 0.387648 0.397043 10 C 0.001086 -0.006392 0.438466 5.303635 -0.044474 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044474 0.471716 -0.024076 12 H -0.000011 -0.000005 0.397043 -0.049699 -0.024076 0.474431 13 C -0.010568 -0.021083 -0.112802 0.438430 0.003386 0.000551 14 H -0.000017 0.000402 -0.042453 0.407690 -0.002382 0.002278 15 H -0.000292 -0.000569 0.003386 -0.044473 -0.000062 -0.000042 16 H -0.000569 0.000965 0.000549 -0.049695 -0.000042 0.001855 13 14 15 16 1 C -0.018449 0.000217 0.000187 0.000461 2 C -0.055891 0.000011 0.001086 -0.006388 3 H 0.000187 -0.000017 0.000000 -0.000011 4 H 0.000462 0.000403 -0.000011 -0.000005 5 C 0.093270 0.000220 -0.010577 -0.021072 6 H 0.000220 0.000004 -0.000017 0.000401 7 H -0.010568 -0.000017 -0.000292 -0.000569 8 H -0.021083 0.000402 -0.000569 0.000965 9 C -0.112802 -0.042453 0.003386 0.000549 10 C 0.438430 0.407690 -0.044473 -0.049695 11 H 0.003386 -0.002382 -0.000062 -0.000042 12 H 0.000551 0.002278 -0.000042 0.001855 13 C 5.373634 -0.042450 0.387643 0.397044 14 H -0.042450 0.468971 -0.002382 0.002277 15 H 0.387643 -0.002382 0.471734 -0.024076 16 H 0.397044 0.002277 -0.024076 0.474423 Mulliken atomic charges: 1 1 C -0.433577 2 C -0.224762 3 H 0.218465 4 H 0.223882 5 C -0.433582 6 H 0.207236 7 H 0.218453 8 H 0.223879 9 C -0.433572 10 C -0.224751 11 H 0.218465 12 H 0.223876 13 C -0.433585 14 H 0.207227 15 H 0.218464 16 H 0.223881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008770 2 C -0.017526 5 C 0.008750 9 C 0.008769 10 C -0.017524 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3860 YY= -35.6394 ZZ= -36.8789 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3287 ZZ= 2.0892 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.0015 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0023 XXZ= -0.0016 XZZ= 0.0005 YZZ= -0.0014 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5405 YYYY= -308.2528 ZZZZ= -86.4846 XXXY= 0.0188 XXXZ= 13.2130 YYYX= 0.0065 YYYZ= -0.0051 ZZZX= 2.6620 ZZZY= -0.0012 XXYY= -111.4547 XXZZ= -73.4591 YYZZ= -68.8299 XXYZ= -0.0016 YYXZ= 4.0318 ZZXY= 0.0005 N-N= 2.317769385033D+02 E-N=-1.001894292843D+03 KE= 2.312274036640D+02 1|1|UNPC-CHWS-LAP68|FTS|RHF|3-21G|C6H10|WX610|23-Oct-2012|0||# opt=(ts ,modredundant,noeigen) freq hf/3-21g||Chair TS Guess Optimisation D||0 ,1|C,-0.9828856974,-1.2054525784,-0.2356807327|C,-1.4062375934,0.00110 99456,0.3076880324|H,-1.2979906501,-2.1247016057,0.2262866917|H,-0.851 1045252,-1.2774333789,-1.2993528216|C,-0.9809015674,1.2070796036,-0.23 54656473|H,-1.7753623827,0.0012931123,1.3182630668|H,-1.2943976828,2.1 267364253,0.2268094777|H,-0.8493258205,1.279225094,-1.2991692361|C,0.9 809089182,-1.2070817743,0.2357601091|C,1.4062027599,-0.0012597451,-0.3 077189976|H,1.2945248371,-2.1268653359,-0.2261589409|H,0.8491093111,-1 .2788074016,1.2994551142|C,0.9829252573,1.2054478237,0.2354027422|H,1. 7750870574,-0.0017225126,-1.3183839868|H,1.2977654738,2.1245715945,-0. 227014731|H,0.8515791647,1.2778235335,1.2991067698||Version=EM64W-G09R evC.01|State=1-A|HF=-231.6193219|RMSD=2.754e-009|RMSF=6.102e-005|Dipol e=-0.0000332,-0.0000471,0.0000026|Quadrupole=-4.0904951,2.4747977,1.61 56974,0.0051519,-1.3852005,0.0008691|PG=C01 [X(C6H10)]||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:44:35 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_d}.chk ----------------------------- Chair TS Guess Optimisation D ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9828856974,-1.2054525784,-0.2356807327 C,0,-1.4062375934,0.0011099456,0.3076880324 H,0,-1.2979906501,-2.1247016057,0.2262866917 H,0,-0.8511045252,-1.2774333789,-1.2993528216 C,0,-0.9809015674,1.2070796036,-0.2354656473 H,0,-1.7753623827,0.0012931123,1.3182630668 H,0,-1.2943976828,2.1267364253,0.2268094777 H,0,-0.8493258205,1.279225094,-1.2991692361 C,0,0.9809089182,-1.2070817743,0.2357601091 C,0,1.4062027599,-0.0012597451,-0.3077189976 H,0,1.2945248371,-2.1268653359,-0.2261589409 H,0,0.8491093111,-1.2788074016,1.2994551142 C,0,0.9829252573,1.2054478237,0.2354027422 H,0,1.7750870574,-0.0017225126,-1.3183839868 H,0,1.2977654738,2.1245715945,-0.227014731 H,0,0.8515791647,1.2778235335,1.2991067698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0196 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6764 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4568 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3913 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6764 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7764 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.6765 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.7768 calculate D2E/DX2 analytically ! ! R14 R(3,9) 2.4567 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.3912 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.7762 calculate D2E/DX2 analytically ! ! R17 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,10) 2.6765 calculate D2E/DX2 analytically ! ! R20 R(5,13) 2.0195 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.4565 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.3912 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.4566 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.7767 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.3911 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9988 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8705 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7879 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.3486 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.8167 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 131.0997 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.099 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 85.5565 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.2406 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 122.6584 calculate D2E/DX2 analytically ! ! A11 A(10,1,11) 48.804 calculate D2E/DX2 analytically ! ! A12 A(10,1,12) 49.2473 calculate D2E/DX2 analytically ! ! A13 A(11,1,12) 43.5995 calculate D2E/DX2 analytically ! ! A14 A(1,2,5) 120.5065 calculate D2E/DX2 analytically ! ! A15 A(1,2,6) 118.1676 calculate D2E/DX2 analytically ! ! A16 A(1,2,13) 96.2119 calculate D2E/DX2 analytically ! ! A17 A(1,2,16) 106.9276 calculate D2E/DX2 analytically ! ! A18 A(5,2,6) 118.1706 calculate D2E/DX2 analytically ! ! A19 A(5,2,9) 96.2161 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 106.9247 calculate D2E/DX2 analytically ! ! A21 A(6,2,9) 109.3493 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.7467 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.3627 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.7625 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.576 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4651 calculate D2E/DX2 analytically ! ! A27 A(12,2,13) 59.467 calculate D2E/DX2 analytically ! ! A28 A(12,2,16) 54.8244 calculate D2E/DX2 analytically ! ! A29 A(2,5,7) 118.9956 calculate D2E/DX2 analytically ! ! A30 A(2,5,8) 118.875 calculate D2E/DX2 analytically ! ! A31 A(2,5,10) 83.7837 calculate D2E/DX2 analytically ! ! A32 A(2,5,15) 127.3615 calculate D2E/DX2 analytically ! ! A33 A(7,5,8) 113.8098 calculate D2E/DX2 analytically ! ! A34 A(7,5,10) 131.0962 calculate D2E/DX2 analytically ! ! A35 A(7,5,15) 87.1085 calculate D2E/DX2 analytically ! ! A36 A(7,5,16) 85.5422 calculate D2E/DX2 analytically ! ! A37 A(8,5,15) 82.2243 calculate D2E/DX2 analytically ! ! A38 A(8,5,16) 122.6572 calculate D2E/DX2 analytically ! ! A39 A(10,5,15) 48.8058 calculate D2E/DX2 analytically ! ! A40 A(10,5,16) 49.2468 calculate D2E/DX2 analytically ! ! A41 A(15,5,16) 43.6033 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 48.8041 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 49.2468 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 83.7854 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.1011 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.601 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3458 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.101 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2453 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5582 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.6651 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 118.9972 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8719 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8145 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5771 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4685 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2178 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.3388 calculate D2E/DX2 analytically ! ! A59 A(4,10,5) 59.469 calculate D2E/DX2 analytically ! ! A60 A(4,10,8) 54.8281 calculate D2E/DX2 analytically ! ! A61 A(4,10,13) 106.928 calculate D2E/DX2 analytically ! ! A62 A(4,10,14) 86.735 calculate D2E/DX2 analytically ! ! A63 A(5,10,9) 96.2148 calculate D2E/DX2 analytically ! ! A64 A(5,10,14) 109.3507 calculate D2E/DX2 analytically ! ! A65 A(8,10,9) 106.9334 calculate D2E/DX2 analytically ! ! A66 A(8,10,14) 86.7493 calculate D2E/DX2 analytically ! ! A67 A(9,10,13) 120.5068 calculate D2E/DX2 analytically ! ! A68 A(9,10,14) 118.1675 calculate D2E/DX2 analytically ! ! A69 A(13,10,14) 118.1677 calculate D2E/DX2 analytically ! ! A70 A(2,13,7) 48.8035 calculate D2E/DX2 analytically ! ! A71 A(2,13,8) 49.248 calculate D2E/DX2 analytically ! ! A72 A(2,13,10) 83.7824 calculate D2E/DX2 analytically ! ! A73 A(2,13,15) 131.084 calculate D2E/DX2 analytically ! ! A74 A(7,13,8) 43.6013 calculate D2E/DX2 analytically ! ! A75 A(7,13,10) 127.3567 calculate D2E/DX2 analytically ! ! A76 A(7,13,15) 87.0994 calculate D2E/DX2 analytically ! ! A77 A(7,13,16) 82.2327 calculate D2E/DX2 analytically ! ! A78 A(8,13,15) 85.5291 calculate D2E/DX2 analytically ! ! A79 A(8,13,16) 122.6647 calculate D2E/DX2 analytically ! ! A80 A(10,13,15) 118.9978 calculate D2E/DX2 analytically ! ! A81 A(10,13,16) 118.8723 calculate D2E/DX2 analytically ! ! A82 A(15,13,16) 113.8146 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7654 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.2025 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 134.0891 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 113.7117 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -35.8443 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 164.5928 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -79.5206 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -99.898 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,5) 43.6819 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,6) -115.881 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,13) 0.0056 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,16) -20.3718 calculate D2E/DX2 analytically ! ! D13 D(11,1,2,5) 67.2657 calculate D2E/DX2 analytically ! ! D14 D(11,1,2,6) -92.2972 calculate D2E/DX2 analytically ! ! D15 D(11,1,2,13) 23.5894 calculate D2E/DX2 analytically ! ! D16 D(11,1,2,16) 3.212 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,5) -22.5738 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,8) -48.862 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,13) -0.0108 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,14) -122.7951 calculate D2E/DX2 analytically ! ! D21 D(3,1,10,5) -146.0901 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,8) -172.3783 calculate D2E/DX2 analytically ! ! D23 D(3,1,10,13) -123.5272 calculate D2E/DX2 analytically ! ! D24 D(3,1,10,14) 113.6885 calculate D2E/DX2 analytically ! ! D25 D(11,1,10,5) -177.5696 calculate D2E/DX2 analytically ! ! D26 D(11,1,10,8) 156.1422 calculate D2E/DX2 analytically ! ! D27 D(11,1,10,13) -155.0066 calculate D2E/DX2 analytically ! ! D28 D(11,1,10,14) 82.2091 calculate D2E/DX2 analytically ! ! D29 D(12,1,10,5) -118.6451 calculate D2E/DX2 analytically ! ! D30 D(12,1,10,8) -144.9333 calculate D2E/DX2 analytically ! ! D31 D(12,1,10,13) -96.0821 calculate D2E/DX2 analytically ! ! D32 D(12,1,10,14) 141.1336 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,7) -177.7555 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,8) 35.8666 calculate D2E/DX2 analytically ! ! D35 D(1,2,5,10) -43.6802 calculate D2E/DX2 analytically ! ! D36 D(1,2,5,15) -67.2332 calculate D2E/DX2 analytically ! ! D37 D(6,2,5,7) -18.1932 calculate D2E/DX2 analytically ! ! D38 D(6,2,5,8) -164.571 calculate D2E/DX2 analytically ! ! D39 D(6,2,5,10) 115.8821 calculate D2E/DX2 analytically ! ! D40 D(6,2,5,15) 92.3291 calculate D2E/DX2 analytically ! ! D41 D(9,2,5,7) -134.0676 calculate D2E/DX2 analytically ! ! D42 D(9,2,5,8) 79.5546 calculate D2E/DX2 analytically ! ! D43 D(9,2,5,10) 0.0077 calculate D2E/DX2 analytically ! ! D44 D(9,2,5,15) -23.5452 calculate D2E/DX2 analytically ! ! D45 D(12,2,5,7) -113.6831 calculate D2E/DX2 analytically ! ! D46 D(12,2,5,8) 99.9391 calculate D2E/DX2 analytically ! ! D47 D(12,2,5,10) 20.3922 calculate D2E/DX2 analytically ! ! D48 D(12,2,5,15) -3.1608 calculate D2E/DX2 analytically ! ! D49 D(5,2,9,3) -155.0092 calculate D2E/DX2 analytically ! ! D50 D(5,2,9,4) -96.0823 calculate D2E/DX2 analytically ! ! D51 D(5,2,9,10) -0.0148 calculate D2E/DX2 analytically ! ! D52 D(5,2,9,11) -123.5271 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,3) 82.2003 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,4) 141.1273 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,10) -122.8053 calculate D2E/DX2 analytically ! ! D56 D(6,2,9,11) 113.6825 calculate D2E/DX2 analytically ! ! D57 D(13,2,9,3) -177.5706 calculate D2E/DX2 analytically ! ! D58 D(13,2,9,4) -118.6437 calculate D2E/DX2 analytically ! ! D59 D(13,2,9,10) -22.5762 calculate D2E/DX2 analytically ! ! D60 D(13,2,9,11) -146.0885 calculate D2E/DX2 analytically ! ! D61 D(16,2,9,3) 156.1411 calculate D2E/DX2 analytically ! ! D62 D(16,2,9,4) -144.932 calculate D2E/DX2 analytically ! ! D63 D(16,2,9,10) -48.8646 calculate D2E/DX2 analytically ! ! D64 D(16,2,9,11) -172.3768 calculate D2E/DX2 analytically ! ! D65 D(9,2,12,1) -51.7241 calculate D2E/DX2 analytically ! ! D66 D(1,2,13,7) 155.0193 calculate D2E/DX2 analytically ! ! D67 D(1,2,13,8) 96.0923 calculate D2E/DX2 analytically ! ! D68 D(1,2,13,10) -0.0108 calculate D2E/DX2 analytically ! ! D69 D(1,2,13,15) 123.4917 calculate D2E/DX2 analytically ! ! D70 D(6,2,13,7) -82.1909 calculate D2E/DX2 analytically ! ! D71 D(6,2,13,8) -141.1179 calculate D2E/DX2 analytically ! ! D72 D(6,2,13,10) 122.779 calculate D2E/DX2 analytically ! ! D73 D(6,2,13,15) -113.7185 calculate D2E/DX2 analytically ! ! D74 D(9,2,13,7) 177.6063 calculate D2E/DX2 analytically ! ! D75 D(9,2,13,8) 118.6793 calculate D2E/DX2 analytically ! ! D76 D(9,2,13,10) 22.5761 calculate D2E/DX2 analytically ! ! D77 D(9,2,13,15) 146.0787 calculate D2E/DX2 analytically ! ! D78 D(12,2,13,7) -156.1029 calculate D2E/DX2 analytically ! ! D79 D(12,2,13,8) 144.9702 calculate D2E/DX2 analytically ! ! D80 D(12,2,13,10) 48.867 calculate D2E/DX2 analytically ! ! D81 D(12,2,13,15) 172.3696 calculate D2E/DX2 analytically ! ! D82 D(1,4,9,10) -116.2799 calculate D2E/DX2 analytically ! ! D83 D(2,5,10,1) 22.5739 calculate D2E/DX2 analytically ! ! D84 D(2,5,10,4) 48.8653 calculate D2E/DX2 analytically ! ! D85 D(2,5,10,9) -0.0148 calculate D2E/DX2 analytically ! ! D86 D(2,5,10,14) 122.772 calculate D2E/DX2 analytically ! ! D87 D(7,5,10,1) 146.0801 calculate D2E/DX2 analytically ! ! D88 D(7,5,10,4) 172.3715 calculate D2E/DX2 analytically ! ! D89 D(7,5,10,9) 123.4914 calculate D2E/DX2 analytically ! ! D90 D(7,5,10,14) -113.7218 calculate D2E/DX2 analytically ! ! D91 D(15,5,10,1) 177.6079 calculate D2E/DX2 analytically ! ! D92 D(15,5,10,4) -156.1007 calculate D2E/DX2 analytically ! ! D93 D(15,5,10,9) 155.0191 calculate D2E/DX2 analytically ! ! D94 D(15,5,10,14) -82.194 calculate D2E/DX2 analytically ! ! D95 D(16,5,10,1) 118.6786 calculate D2E/DX2 analytically ! ! D96 D(16,5,10,4) 144.97 calculate D2E/DX2 analytically ! ! D97 D(16,5,10,9) 96.0898 calculate D2E/DX2 analytically ! ! D98 D(16,5,10,14) -141.1233 calculate D2E/DX2 analytically ! ! D99 D(13,5,16,2) -116.2503 calculate D2E/DX2 analytically ! ! D100 D(5,8,10,13) -51.7499 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,5) 0.0077 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,8) -20.3697 calculate D2E/DX2 analytically ! ! D103 D(2,9,10,13) 43.6875 calculate D2E/DX2 analytically ! ! D104 D(2,9,10,14) -115.8664 calculate D2E/DX2 analytically ! ! D105 D(3,9,10,5) 23.5918 calculate D2E/DX2 analytically ! ! D106 D(3,9,10,8) 3.2145 calculate D2E/DX2 analytically ! ! D107 D(3,9,10,13) 67.2717 calculate D2E/DX2 analytically ! ! D108 D(3,9,10,14) -92.2822 calculate D2E/DX2 analytically ! ! D109 D(11,9,10,5) 134.0906 calculate D2E/DX2 analytically ! ! D110 D(11,9,10,8) 113.7132 calculate D2E/DX2 analytically ! ! D111 D(11,9,10,13) 177.7704 calculate D2E/DX2 analytically ! ! D112 D(11,9,10,14) 18.2165 calculate D2E/DX2 analytically ! ! D113 D(12,9,10,5) -79.5241 calculate D2E/DX2 analytically ! ! D114 D(12,9,10,8) -99.9015 calculate D2E/DX2 analytically ! ! D115 D(12,9,10,13) -35.8443 calculate D2E/DX2 analytically ! ! D116 D(12,9,10,14) 164.6018 calculate D2E/DX2 analytically ! ! D117 D(1,10,13,2) 0.0056 calculate D2E/DX2 analytically ! ! D118 D(1,10,13,7) -23.5484 calculate D2E/DX2 analytically ! ! D119 D(1,10,13,15) -134.0549 calculate D2E/DX2 analytically ! ! D120 D(1,10,13,16) 79.5577 calculate D2E/DX2 analytically ! ! D121 D(4,10,13,2) 20.3907 calculate D2E/DX2 analytically ! ! D122 D(4,10,13,7) -3.1633 calculate D2E/DX2 analytically ! ! D123 D(4,10,13,15) -113.6699 calculate D2E/DX2 analytically ! ! D124 D(4,10,13,16) 99.9428 calculate D2E/DX2 analytically ! ! D125 D(9,10,13,2) -43.6864 calculate D2E/DX2 analytically ! ! D126 D(9,10,13,7) -67.2404 calculate D2E/DX2 analytically ! ! D127 D(9,10,13,15) -177.7469 calculate D2E/DX2 analytically ! ! D128 D(9,10,13,16) 35.8657 calculate D2E/DX2 analytically ! ! D129 D(14,10,13,2) 115.8675 calculate D2E/DX2 analytically ! ! D130 D(14,10,13,7) 92.3134 calculate D2E/DX2 analytically ! ! D131 D(14,10,13,15) -18.1931 calculate D2E/DX2 analytically ! ! D132 D(14,10,13,16) -164.5804 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982886 -1.205453 -0.235681 2 6 0 -1.406238 0.001110 0.307688 3 1 0 -1.297991 -2.124702 0.226287 4 1 0 -0.851105 -1.277433 -1.299353 5 6 0 -0.980902 1.207080 -0.235466 6 1 0 -1.775362 0.001293 1.318263 7 1 0 -1.294398 2.126736 0.226809 8 1 0 -0.849326 1.279225 -1.299169 9 6 0 0.980909 -1.207082 0.235760 10 6 0 1.406203 -0.001260 -0.307719 11 1 0 1.294525 -2.126865 -0.226159 12 1 0 0.849109 -1.278807 1.299455 13 6 0 0.982925 1.205448 0.235403 14 1 0 1.775087 -0.001723 -1.318384 15 1 0 1.297765 2.124572 -0.227015 16 1 0 0.851579 1.277824 1.299107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.075976 2.130122 0.000000 4 H 1.074219 2.127305 1.801429 0.000000 5 C 2.412533 1.389349 3.378539 2.705829 0.000000 6 H 2.121084 1.075879 2.437242 3.056355 2.121123 7 H 3.378523 2.130103 4.251440 3.756867 1.075986 8 H 2.706006 2.127374 3.756998 2.556659 1.074236 9 C 2.019591 2.676447 2.456725 2.391191 3.146256 10 C 2.676381 2.878985 3.479487 2.776219 2.676485 11 H 2.456764 3.479567 2.631701 2.544996 4.036439 12 H 2.391282 2.776397 2.545047 3.105565 3.447398 13 C 3.146232 2.676519 4.036404 3.447294 2.019489 14 H 3.198066 3.572806 4.041887 2.919706 3.198341 15 H 4.036150 3.479458 4.999975 4.164275 2.456458 16 H 3.447825 2.776805 4.165186 4.022494 2.391214 6 7 8 9 10 6 H 0.000000 7 H 2.437234 0.000000 8 H 3.056404 1.801382 0.000000 9 C 3.198283 4.036266 3.447824 0.000000 10 C 3.572979 3.479559 2.776693 1.389335 0.000000 11 H 4.042092 5.000083 4.165201 1.075977 2.130099 12 H 2.920079 4.164483 4.022569 1.074227 2.127320 13 C 3.198551 2.456633 2.391129 2.412530 1.389348 14 H 4.422398 4.042239 2.920400 2.121078 1.075881 15 H 4.042315 2.631591 2.544431 3.378531 2.130125 16 H 2.920739 2.544738 3.105498 2.705954 2.127334 11 12 13 14 15 11 H 0.000000 12 H 1.801415 0.000000 13 C 3.378527 2.705853 0.000000 14 H 2.437238 3.056381 2.121093 0.000000 15 H 4.251438 3.756912 1.075985 2.437222 0.000000 16 H 3.756933 2.556632 1.074224 3.056364 1.801419 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 -0.976244 1.206504 0.256854 2 6 0 -1.412549 0.000431 -0.277276 3 1 0 -1.300234 2.126118 -0.198188 4 1 0 -0.821461 1.278294 1.317436 5 6 0 -0.976918 -1.206029 0.256549 6 1 0 -1.803396 0.000697 -1.279650 7 1 0 -1.301327 -2.125321 -0.198871 8 1 0 -0.822498 -1.278365 1.317164 9 6 0 0.976920 1.205996 -0.256855 10 6 0 1.412517 -0.000316 0.277297 11 1 0 1.301442 2.125414 0.198207 12 1 0 0.822276 1.277912 -1.317456 13 6 0 0.976291 -1.206535 -0.256588 14 1 0 1.803125 -0.000303 1.279766 15 1 0 1.300026 -2.126024 0.198910 16 1 0 0.821942 -1.278720 -1.317211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904580 4.0356489 2.4721343 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 231.7769385033 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 checkpoint file: \\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\{chair_d}.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321866 A.U. after 1 cycles Convg = 0.9332D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.01D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.62D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.33D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-11 1.52D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-12 4.48D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-14 8.17D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10061 -1.03222 -0.95535 -0.87202 Alpha occ. eigenvalues -- -0.76467 -0.74767 -0.65468 -0.63081 -0.60689 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50787 -0.50751 -0.50297 Alpha occ. eigenvalues -- -0.47907 -0.33731 -0.28101 Alpha virt. eigenvalues -- 0.14395 0.20701 0.28005 0.28797 0.30965 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34119 0.37752 0.38019 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53009 0.53983 Alpha virt. eigenvalues -- 0.57300 0.57355 0.87993 0.88839 0.89381 Alpha virt. eigenvalues -- 0.93601 0.97949 0.98262 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12105 1.14723 1.20025 Alpha virt. eigenvalues -- 1.26131 1.28944 1.29562 1.31543 1.33173 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40640 1.41960 1.43380 Alpha virt. eigenvalues -- 1.45961 1.48838 1.61257 1.62725 1.67695 Alpha virt. eigenvalues -- 1.77700 1.95899 2.00084 2.28262 2.30826 Alpha virt. eigenvalues -- 2.75417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373628 0.438464 0.387647 0.397049 -0.112799 -0.042450 2 C 0.438464 5.303619 -0.044471 -0.049704 0.438429 0.407691 3 H 0.387647 -0.044471 0.471710 -0.024073 0.003386 -0.002381 4 H 0.397049 -0.049704 -0.024073 0.474433 0.000552 0.002277 5 C -0.112799 0.438429 0.003386 0.000552 5.373621 -0.042443 6 H -0.042450 0.407691 -0.002381 0.002277 -0.042443 0.468954 7 H 0.003387 -0.044475 -0.000062 -0.000042 0.387644 -0.002383 8 H 0.000550 -0.049690 -0.000042 0.001855 0.397046 0.002277 9 C 0.093229 -0.055894 -0.010564 -0.021078 -0.018446 0.000217 10 C -0.055909 -0.052717 0.001085 -0.006398 -0.055896 0.000011 11 H -0.010565 0.001085 -0.000292 -0.000568 0.000187 -0.000017 12 H -0.021071 -0.006393 -0.000567 0.000965 0.000462 0.000402 13 C -0.018449 -0.055891 0.000187 0.000462 0.093270 0.000220 14 H 0.000217 0.000011 -0.000017 0.000403 0.000220 0.000004 15 H 0.000187 0.001086 0.000000 -0.000011 -0.010577 -0.000017 16 H 0.000461 -0.006388 -0.000011 -0.000005 -0.021072 0.000401 7 8 9 10 11 12 1 C 0.003387 0.000550 0.093229 -0.055909 -0.010565 -0.021071 2 C -0.044475 -0.049690 -0.055894 -0.052717 0.001085 -0.006393 3 H -0.000062 -0.000042 -0.010564 0.001085 -0.000292 -0.000567 4 H -0.000042 0.001855 -0.021078 -0.006398 -0.000568 0.000965 5 C 0.387644 0.397046 -0.018446 -0.055896 0.000187 0.000462 6 H -0.002383 0.002277 0.000217 0.000011 -0.000017 0.000402 7 H 0.471745 -0.024083 0.000187 0.001086 0.000000 -0.000011 8 H -0.024083 0.474440 0.000461 -0.006392 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373621 0.438466 0.387648 0.397043 10 C 0.001086 -0.006392 0.438466 5.303635 -0.044474 -0.049699 11 H 0.000000 -0.000011 0.387648 -0.044474 0.471716 -0.024076 12 H -0.000011 -0.000005 0.397043 -0.049699 -0.024076 0.474431 13 C -0.010568 -0.021083 -0.112802 0.438430 0.003386 0.000551 14 H -0.000017 0.000402 -0.042453 0.407690 -0.002382 0.002278 15 H -0.000292 -0.000569 0.003386 -0.044473 -0.000062 -0.000042 16 H -0.000569 0.000965 0.000549 -0.049695 -0.000042 0.001855 13 14 15 16 1 C -0.018449 0.000217 0.000187 0.000461 2 C -0.055891 0.000011 0.001086 -0.006388 3 H 0.000187 -0.000017 0.000000 -0.000011 4 H 0.000462 0.000403 -0.000011 -0.000005 5 C 0.093270 0.000220 -0.010577 -0.021072 6 H 0.000220 0.000004 -0.000017 0.000401 7 H -0.010568 -0.000017 -0.000292 -0.000569 8 H -0.021083 0.000402 -0.000569 0.000965 9 C -0.112802 -0.042453 0.003386 0.000549 10 C 0.438430 0.407690 -0.044473 -0.049695 11 H 0.003386 -0.002382 -0.000062 -0.000042 12 H 0.000551 0.002278 -0.000042 0.001855 13 C 5.373634 -0.042450 0.387643 0.397044 14 H -0.042450 0.468971 -0.002382 0.002277 15 H 0.387643 -0.002382 0.471734 -0.024076 16 H 0.397044 0.002277 -0.024076 0.474423 Mulliken atomic charges: 1 1 C -0.433577 2 C -0.224762 3 H 0.218465 4 H 0.223882 5 C -0.433582 6 H 0.207236 7 H 0.218453 8 H 0.223879 9 C -0.433572 10 C -0.224751 11 H 0.218465 12 H 0.223876 13 C -0.433585 14 H 0.207227 15 H 0.218464 16 H 0.223881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008770 2 C -0.017526 5 C 0.008750 9 C 0.008769 10 C -0.017524 13 C 0.008760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084237 2 C -0.212746 3 H 0.018130 4 H -0.009729 5 C 0.084300 6 H 0.027454 7 H 0.018087 8 H -0.009737 9 C 0.084293 10 C -0.212770 11 H 0.018120 12 H -0.009731 13 C 0.084256 14 H 0.027453 15 H 0.018104 16 H -0.009722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092638 2 C -0.185292 3 H 0.000000 4 H 0.000000 5 C 0.092650 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092683 10 C -0.185317 11 H 0.000000 12 H 0.000000 13 C 0.092638 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3860 YY= -35.6394 ZZ= -36.8789 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4179 YY= 3.3287 ZZ= 2.0892 XY= 0.0027 XZ= 2.0270 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.0015 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0023 XXZ= -0.0016 XZZ= 0.0005 YZZ= -0.0014 YYZ= 0.0003 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5405 YYYY= -308.2528 ZZZZ= -86.4846 XXXY= 0.0188 XXXZ= 13.2130 YYYX= 0.0065 YYYZ= -0.0051 ZZZX= 2.6620 ZZZY= -0.0012 XXYY= -111.4547 XXZZ= -73.4591 YYZZ= -68.8299 XXYZ= -0.0016 YYXZ= 4.0318 ZZXY= 0.0005 N-N= 2.317769385033D+02 E-N=-1.001894293263D+03 KE= 2.312274038063D+02 Exact polarizability: 64.170 0.003 70.923 5.824 -0.002 49.757 Approx polarizability: 63.910 0.002 69.168 7.414 -0.002 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0634 -6.3896 -5.3324 -0.0002 -0.0001 0.0004 Low frequencies --- 3.5333 209.4976 396.4088 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0634 209.4976 396.4088 Red. masses -- 9.8840 2.2183 6.7586 Frc consts -- 3.8973 0.0574 0.6257 IR Inten -- 5.9458 1.5689 0.0000 Raman Activ -- 0.0000 0.0000 16.7602 Depolar (P) -- 0.2780 0.3863 0.3872 Depolar (U) -- 0.4351 0.5573 0.5582 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.3548 421.9289 496.9304 Red. masses -- 4.3767 1.9985 1.8036 Frc consts -- 0.4535 0.2096 0.2624 IR Inten -- 0.0001 6.3610 0.0000 Raman Activ -- 17.1719 0.0003 3.8560 Depolar (P) -- 0.7500 0.7491 0.5421 Depolar (U) -- 0.8571 0.8565 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1627 575.1098 876.1357 Red. masses -- 1.5771 2.6392 1.6037 Frc consts -- 0.2592 0.5143 0.7253 IR Inten -- 1.2880 0.0000 172.6932 Raman Activ -- 0.0000 36.3044 0.0060 Depolar (P) -- 0.7302 0.7496 0.7221 Depolar (U) -- 0.8441 0.8569 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 11 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.35 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7619 905.4155 909.7891 Red. masses -- 1.3914 1.1817 1.1451 Frc consts -- 0.6302 0.5708 0.5584 IR Inten -- 0.1055 30.2828 0.0001 Raman Activ -- 9.7550 0.0000 0.7452 Depolar (P) -- 0.7208 0.5462 0.7500 Depolar (U) -- 0.8378 0.7065 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.26 4 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 6 0.01 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 6 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 16 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.3165 1086.9160 1097.1520 Red. masses -- 1.2977 1.9496 1.2748 Frc consts -- 0.7944 1.3570 0.9041 IR Inten -- 3.4193 0.0000 38.2711 Raman Activ -- 0.0000 36.8307 0.0000 Depolar (P) -- 0.1954 0.1279 0.1240 Depolar (U) -- 0.3270 0.2268 0.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 4 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 12 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 15 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 -0.23 0.29 0.10 0.03 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5985 1135.3171 1137.7395 Red. masses -- 1.0522 1.7008 1.0262 Frc consts -- 0.7605 1.2916 0.7827 IR Inten -- 0.0000 4.3872 2.7772 Raman Activ -- 3.5662 0.0000 0.0000 Depolar (P) -- 0.7500 0.3183 0.6949 Depolar (U) -- 0.8571 0.4829 0.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 4 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 5 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 8 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.05 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1165.0953 1222.3533 1247.7322 Red. masses -- 1.2569 1.1708 1.2330 Frc consts -- 1.0053 1.0307 1.1309 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0433 12.6959 7.6997 Depolar (P) -- 0.6679 0.0876 0.7500 Depolar (U) -- 0.8009 0.1611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.07 0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.07 -0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.5102 1367.9456 1391.4089 Red. masses -- 1.3417 1.4598 1.8710 Frc consts -- 1.2701 1.6095 2.1342 IR Inten -- 6.2455 2.9552 0.0000 Raman Activ -- 0.0000 0.0000 23.9246 Depolar (P) -- 0.6903 0.7299 0.2118 Depolar (U) -- 0.8168 0.8439 0.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9864 1414.3226 1575.2350 Red. masses -- 1.3661 1.9615 1.4001 Frc consts -- 1.6047 2.3117 2.0469 IR Inten -- 0.0000 1.1656 4.8837 Raman Activ -- 26.1062 0.0000 0.0000 Depolar (P) -- 0.7500 0.7471 0.6717 Depolar (U) -- 0.8571 0.8552 0.8036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9620 1677.6814 1679.3947 Red. masses -- 1.2440 1.4319 1.2229 Frc consts -- 1.8904 2.3745 2.0321 IR Inten -- 0.0000 0.2029 11.5351 Raman Activ -- 18.2205 0.0001 0.0003 Depolar (P) -- 0.7500 0.7277 0.7461 Depolar (U) -- 0.8571 0.8424 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 3 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6335 1731.8496 3299.2481 Red. masses -- 1.2183 2.5143 1.0606 Frc consts -- 2.0275 4.4432 6.8016 IR Inten -- 0.0002 0.0000 18.9126 Raman Activ -- 18.7753 3.2726 0.2327 Depolar (P) -- 0.7470 0.7500 0.7495 Depolar (U) -- 0.8552 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.30 0.15 4 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.23 5 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 6 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.12 0.34 0.18 8 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.28 9 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.10 0.30 0.15 12 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.23 13 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 14 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.12 -0.34 0.18 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 34 35 36 A A A Frequencies -- 3299.8020 3303.9905 3306.1766 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7931 6.8414 6.8079 IR Inten -- 0.0905 0.0092 42.1323 Raman Activ -- 48.5537 146.3618 0.0266 Depolar (P) -- 0.7500 0.2780 0.3664 Depolar (U) -- 0.8571 0.4350 0.5363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.12 0.34 -0.18 -0.10 0.29 -0.15 0.11 -0.31 0.16 4 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.01 0.00 0.02 0.15 0.00 0.36 0.00 0.00 -0.01 7 1 0.10 0.30 0.16 -0.10 -0.30 -0.15 -0.11 -0.30 -0.16 8 1 -0.05 0.01 -0.30 0.04 -0.01 0.23 0.05 -0.02 0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.12 -0.34 -0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 12 1 0.06 -0.01 0.34 -0.04 0.01 -0.22 0.06 -0.02 0.34 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.01 0.00 0.02 -0.15 0.00 -0.37 0.00 0.00 0.00 15 1 0.10 -0.30 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.30 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.6515 3319.3033 3372.5984 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0486 7.0320 7.4697 IR Inten -- 26.7289 0.0002 6.2238 Raman Activ -- 0.0019 322.6025 0.0106 Depolar (P) -- 0.1097 0.1388 0.6538 Depolar (U) -- 0.1977 0.2438 0.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 -0.08 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 4 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1968 3378.6131 3383.1035 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4894 7.5000 IR Inten -- 0.0009 0.0043 43.2789 Raman Activ -- 124.5320 93.4555 0.0093 Depolar (P) -- 0.6449 0.7489 0.7473 Depolar (U) -- 0.7841 0.8564 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 4 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.37 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 7 1 0.10 0.31 0.15 -0.09 -0.25 -0.12 -0.09 -0.26 -0.13 8 1 0.06 -0.03 0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.36 9 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 12 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.37 13 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 -0.01 0.00 -0.02 -0.06 0.00 -0.16 15 1 -0.09 0.25 -0.12 -0.10 0.30 -0.15 -0.09 0.27 -0.13 16 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.41 -0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15057 447.19975 730.03365 X 0.99990 0.00019 0.01385 Y -0.00019 1.00000 -0.00001 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19368 0.11864 Rotational constants (GHZ): 4.59046 4.03565 2.47213 1 imaginary frequencies ignored. Zero-point vibrational energy 400727.0 (Joules/Mol) 95.77606 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.34 603.36 607.06 714.97 (Kelvin) 759.91 827.45 1260.56 1261.46 1302.69 1308.98 1466.57 1563.83 1578.56 1593.59 1633.47 1636.95 1676.31 1758.69 1795.21 1823.66 1968.17 2001.92 2031.53 2034.89 2266.41 2310.62 2413.81 2416.27 2418.05 2491.74 4746.88 4747.67 4753.70 4756.84 4771.92 4775.73 4852.41 4860.47 4861.06 4867.53 Zero-point correction= 0.152629 (Hartree/Particle) Thermal correction to Energy= 0.157988 Thermal correction to Enthalpy= 0.158932 Thermal correction to Gibbs Free Energy= 0.124124 Sum of electronic and zero-point Energies= -231.466693 Sum of electronic and thermal Energies= -231.461334 Sum of electronic and thermal Enthalpies= -231.460390 Sum of electronic and thermal Free Energies= -231.495198 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.139 20.845 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.884 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.807650D-57 -57.092777 -131.460977 Total V=0 0.129264D+14 13.111479 30.190296 Vib (Bot) 0.215466D-69 -69.666622 -160.413326 Vib (Bot) 1 0.948251D+00 -0.023077 -0.053136 Vib (Bot) 2 0.450807D+00 -0.346010 -0.796717 Vib (Bot) 3 0.418920D+00 -0.377869 -0.870076 Vib (Bot) 4 0.415545D+00 -0.381382 -0.878165 Vib (Bot) 5 0.331637D+00 -0.479337 -1.103715 Vib (Bot) 6 0.303320D+00 -0.518098 -1.192966 Vib (Bot) 7 0.266258D+00 -0.574697 -1.323288 Vib (V=0) 0.344853D+01 0.537634 1.237947 Vib (V=0) 1 0.157200D+01 0.196452 0.452347 Vib (V=0) 2 0.117322D+01 0.069380 0.159753 Vib (V=0) 3 0.115230D+01 0.061565 0.141759 Vib (V=0) 4 0.115014D+01 0.060749 0.139881 Vib (V=0) 5 0.109999D+01 0.041387 0.095297 Vib (V=0) 6 0.108481D+01 0.035354 0.081405 Vib (V=0) 7 0.106647D+01 0.027951 0.064358 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128247D+06 5.108048 11.761715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067394 0.000062986 -0.000087605 2 6 0.000166582 -0.000019485 0.000106634 3 1 0.000024142 -0.000018979 0.000013804 4 1 -0.000058216 -0.000005632 -0.000030178 5 6 -0.000052865 -0.000034046 -0.000096178 6 1 -0.000090993 0.000003890 -0.000038668 7 1 0.000022527 0.000013427 0.000013083 8 1 -0.000054975 -0.000010581 -0.000020481 9 6 0.000075408 0.000059977 0.000094253 10 6 -0.000167870 -0.000003238 -0.000113340 11 1 -0.000031491 -0.000020025 -0.000016969 12 1 0.000054979 -0.000000623 0.000025244 13 6 0.000040929 -0.000037062 0.000086405 14 1 0.000098110 -0.000001031 0.000041376 15 1 -0.000010526 0.000011985 -0.000005587 16 1 0.000051654 -0.000001563 0.000028206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167870 RMS 0.000061017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031851 RMS 0.000008771 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00762 0.00772 0.00812 0.01057 0.01378 Eigenvalues --- 0.01540 0.01628 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02105 0.02386 0.02424 0.02622 Eigenvalues --- 0.03081 0.03568 0.03666 0.05117 0.06303 Eigenvalues --- 0.06349 0.06999 0.08607 0.19808 0.23519 Eigenvalues --- 0.23613 0.25287 0.26341 0.26524 0.26728 Eigenvalues --- 0.28233 0.29833 0.31411 0.31580 0.32399 Eigenvalues --- 0.38941 0.38973 Eigenvectors required to have negative eigenvalues: R20 R4 R23 R6 R14 1 -0.30514 0.30514 -0.20026 0.20025 0.19973 R21 R7 R25 R22 R15 1 -0.19970 0.12195 -0.12192 -0.11934 0.11933 Angle between quadratic step and forces= 35.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032398 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 -0.00002 0.00000 -0.00014 -0.00014 2.62534 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R4 3.81647 0.00001 0.00000 0.00159 0.00159 3.81806 R5 5.05763 -0.00001 0.00000 0.00072 0.00072 5.05834 R6 4.64261 0.00000 0.00000 0.00070 0.00070 4.64331 R7 4.51887 0.00003 0.00000 0.00183 0.00183 4.52070 R8 2.62549 -0.00001 0.00000 -0.00015 -0.00015 2.62534 R9 2.03312 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R10 5.05775 -0.00001 0.00000 0.00059 0.00059 5.05834 R11 5.24663 0.00000 0.00000 0.00090 0.00090 5.24753 R12 5.05789 -0.00001 0.00000 0.00046 0.00045 5.05834 R13 5.24740 0.00000 0.00000 0.00013 0.00013 5.24753 R14 4.64254 0.00001 0.00000 0.00077 0.00077 4.64331 R15 4.51870 0.00003 0.00000 0.00200 0.00200 4.52070 R16 5.24629 0.00001 0.00000 0.00123 0.00123 5.24753 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R19 5.05782 -0.00001 0.00000 0.00052 0.00052 5.05834 R20 3.81628 0.00001 0.00000 0.00178 0.00178 3.81806 R21 4.64203 0.00001 0.00000 0.00127 0.00127 4.64331 R22 4.51874 0.00003 0.00000 0.00196 0.00196 4.52070 R23 4.64236 0.00000 0.00000 0.00094 0.00094 4.64331 R24 5.24719 0.00000 0.00000 0.00034 0.00034 5.24753 R25 4.51858 0.00003 0.00000 0.00212 0.00212 4.52070 R26 2.62546 -0.00002 0.00000 -0.00013 -0.00013 2.62534 R27 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R28 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R29 2.62549 -0.00001 0.00000 -0.00015 -0.00015 2.62534 R30 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R32 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 A1 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707 A2 2.07468 0.00000 0.00000 0.00006 0.00006 2.07474 A3 1.46237 0.00000 0.00000 -0.00022 -0.00022 1.46216 A4 2.22265 0.00000 0.00000 -0.00037 -0.00037 2.22228 A5 1.98648 0.00000 0.00000 0.00004 0.00004 1.98651 A6 2.28812 -0.00001 0.00000 -0.00049 -0.00049 2.28763 A7 1.52016 -0.00001 0.00000 -0.00036 -0.00036 1.51981 A8 1.49324 0.00000 0.00000 -0.00027 -0.00027 1.49297 A9 1.43537 0.00001 0.00000 0.00032 0.00032 1.43568 A10 2.14079 0.00001 0.00000 0.00012 0.00012 2.14092 A11 0.85179 0.00000 0.00000 -0.00010 -0.00010 0.85169 A12 0.85953 0.00000 0.00000 -0.00023 -0.00023 0.85930 A13 0.76095 0.00000 0.00000 -0.00018 -0.00018 0.76077 A14 2.10323 0.00000 0.00000 -0.00009 -0.00009 2.10314 A15 2.06241 0.00001 0.00000 0.00042 0.00041 2.06283 A16 1.67921 0.00000 0.00000 0.00022 0.00022 1.67943 A17 1.86624 0.00000 0.00000 0.00016 0.00016 1.86640 A18 2.06247 0.00000 0.00000 0.00036 0.00036 2.06283 A19 1.67929 0.00000 0.00000 0.00015 0.00015 1.67943 A20 1.86619 0.00000 0.00000 0.00021 0.00021 1.86640 A21 1.90851 0.00001 0.00000 0.00112 0.00112 1.90962 A22 1.51402 0.00001 0.00000 0.00119 0.00119 1.51520 A23 1.90874 0.00001 0.00000 0.00088 0.00088 1.90962 A24 1.51429 0.00001 0.00000 0.00091 0.00091 1.51520 A25 0.93508 0.00000 0.00000 -0.00019 -0.00019 0.93489 A26 1.03786 -0.00001 0.00000 -0.00025 -0.00025 1.03761 A27 1.03789 -0.00001 0.00000 -0.00028 -0.00028 1.03761 A28 0.95687 -0.00001 0.00000 -0.00035 -0.00035 0.95651 A29 2.07686 0.00000 0.00000 0.00021 0.00021 2.07707 A30 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A31 1.46230 0.00000 0.00000 -0.00014 -0.00014 1.46216 A32 2.22288 0.00000 0.00000 -0.00060 -0.00060 2.22228 A33 1.98635 0.00000 0.00000 0.00016 0.00016 1.98651 A34 2.28806 -0.00001 0.00000 -0.00043 -0.00043 2.28763 A35 1.52033 -0.00001 0.00000 -0.00052 -0.00052 1.51981 A36 1.49299 0.00000 0.00000 -0.00002 -0.00002 1.49297 A37 1.43508 0.00001 0.00000 0.00060 0.00060 1.43568 A38 2.14077 0.00001 0.00000 0.00014 0.00014 2.14092 A39 0.85182 0.00000 0.00000 -0.00014 -0.00014 0.85169 A40 0.85952 0.00000 0.00000 -0.00022 -0.00022 0.85930 A41 0.76102 0.00000 0.00000 -0.00025 -0.00025 0.76077 A42 0.85179 0.00000 0.00000 -0.00011 -0.00011 0.85169 A43 0.85952 0.00000 0.00000 -0.00022 -0.00022 0.85930 A44 1.46233 0.00000 0.00000 -0.00017 -0.00017 1.46216 A45 2.28815 -0.00001 0.00000 -0.00051 -0.00051 2.28763 A46 0.76098 0.00000 0.00000 -0.00021 -0.00021 0.76077 A47 2.22260 0.00000 0.00000 -0.00033 -0.00033 2.22228 A48 1.52020 -0.00001 0.00000 -0.00039 -0.00039 1.51981 A49 1.43545 0.00001 0.00000 0.00023 0.00023 1.43568 A50 1.49327 -0.00001 0.00000 -0.00030 -0.00030 1.49297 A51 2.14091 0.00001 0.00000 0.00001 0.00001 2.14092 A52 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A53 2.07471 0.00000 0.00000 0.00004 0.00004 2.07474 A54 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A55 0.93510 0.00000 0.00000 -0.00021 -0.00021 0.93489 A56 1.03792 -0.00001 0.00000 -0.00031 -0.00031 1.03761 A57 1.67932 0.00000 0.00000 0.00012 0.00012 1.67943 A58 1.90832 0.00001 0.00000 0.00130 0.00130 1.90962 A59 1.03793 -0.00001 0.00000 -0.00032 -0.00032 1.03761 A60 0.95693 -0.00001 0.00000 -0.00042 -0.00042 0.95651 A61 1.86625 0.00000 0.00000 0.00016 0.00016 1.86640 A62 1.51381 0.00001 0.00000 0.00139 0.00139 1.51520 A63 1.67926 0.00000 0.00000 0.00017 0.00017 1.67943 A64 1.90853 0.00001 0.00000 0.00109 0.00109 1.90962 A65 1.86634 0.00000 0.00000 0.00006 0.00006 1.86640 A66 1.51406 0.00001 0.00000 0.00114 0.00114 1.51520 A67 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A68 2.06241 0.00001 0.00000 0.00042 0.00042 2.06283 A69 2.06242 0.00001 0.00000 0.00041 0.00041 2.06283 A70 0.85178 0.00000 0.00000 -0.00009 -0.00009 0.85169 A71 0.85954 -0.00001 0.00000 -0.00024 -0.00024 0.85930 A72 1.46228 0.00000 0.00000 -0.00012 -0.00012 1.46216 A73 2.28785 0.00000 0.00000 -0.00022 -0.00022 2.28763 A74 0.76099 0.00000 0.00000 -0.00021 -0.00021 0.76077 A75 2.22279 0.00000 0.00000 -0.00052 -0.00052 2.22228 A76 1.52017 -0.00001 0.00000 -0.00036 -0.00036 1.51981 A77 1.43523 0.00001 0.00000 0.00045 0.00045 1.43568 A78 1.49276 0.00000 0.00000 0.00021 0.00021 1.49297 A79 2.14090 0.00001 0.00000 0.00001 0.00001 2.14092 A80 2.07690 0.00000 0.00000 0.00017 0.00017 2.07707 A81 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A82 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 3.10259 0.00000 0.00000 0.00009 0.00009 3.10268 D2 0.31769 -0.00002 0.00000 -0.00213 -0.00213 0.31557 D3 2.34030 -0.00001 0.00000 -0.00077 -0.00077 2.33952 D4 1.98464 -0.00001 0.00000 -0.00080 -0.00080 1.98384 D5 -0.62560 0.00000 0.00000 0.00057 0.00057 -0.62503 D6 2.87269 -0.00002 0.00000 -0.00165 -0.00165 2.87104 D7 -1.38790 -0.00001 0.00000 -0.00030 -0.00030 -1.38819 D8 -1.74355 -0.00001 0.00000 -0.00033 -0.00033 -1.74388 D9 0.76239 0.00001 0.00000 0.00077 0.00077 0.76316 D10 -2.02250 -0.00001 0.00000 -0.00145 -0.00145 -2.02396 D11 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D12 -0.35555 0.00000 0.00000 -0.00013 -0.00013 -0.35568 D13 1.17401 0.00002 0.00000 0.00081 0.00081 1.17482 D14 -1.61089 -0.00001 0.00000 -0.00141 -0.00141 -1.61230 D15 0.41171 0.00001 0.00000 -0.00006 -0.00006 0.41166 D16 0.05606 0.00001 0.00000 -0.00009 -0.00009 0.05597 D17 -0.39399 -0.00001 0.00000 -0.00035 -0.00035 -0.39434 D18 -0.85280 -0.00001 0.00000 -0.00043 -0.00043 -0.85323 D19 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D20 -2.14318 -0.00001 0.00000 -0.00079 -0.00079 -2.14397 D21 -2.54975 0.00000 0.00000 -0.00014 -0.00014 -2.54989 D22 -3.00857 0.00000 0.00000 -0.00022 -0.00022 -3.00879 D23 -2.15596 0.00000 0.00000 0.00040 0.00040 -2.15555 D24 1.98424 -0.00001 0.00000 -0.00058 -0.00058 1.98366 D25 -3.09917 0.00000 0.00000 -0.00013 -0.00013 -3.09930 D26 2.72520 0.00000 0.00000 -0.00021 -0.00021 2.72499 D27 -2.70538 0.00001 0.00000 0.00041 0.00041 -2.70496 D28 1.43482 0.00000 0.00000 -0.00057 -0.00057 1.43425 D29 -2.07075 0.00000 0.00000 -0.00022 -0.00022 -2.07097 D30 -2.52956 0.00000 0.00000 -0.00030 -0.00030 -2.52987 D31 -1.67695 0.00001 0.00000 0.00032 0.00032 -1.67663 D32 2.46325 0.00000 0.00000 -0.00066 -0.00066 2.46258 D33 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:44:53 2012.