Entering Link 1 = C:\G09W\l1.exe PID= 3668. 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 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\retry_boat_ts.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.26724 0.31836 0.0697 H 1.16402 -0.75065 0.06608 H 0.36774 0.90193 0.07193 C 2.51942 0.91846 0.07142 H 2.56149 1.99327 0.07507 C 3.72086 0.22232 0.06873 H 3.74021 -0.85148 0.06507 H 4.66323 0.7338 0.07023 C 1.32113 0.43407 -2.12659 H 1.25979 -0.63816 -2.12659 H 0.39949 0.98202 -2.12659 C 2.54887 1.08269 -2.12659 H 2.54887 2.15833 -2.12659 C 3.77662 0.43407 -2.12659 H 3.83796 -0.63816 -2.12659 H 4.69826 0.98202 -2.12659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3956 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.453 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6553 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4972 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4416 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.5499 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.2043 calculate D2E/DX2 analytically ! ! R14 R(4,13) 2.5238 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.5781 calculate D2E/DX2 analytically ! ! R16 R(5,12) 2.3826 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.6331 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.2062 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3608 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5203 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.5411 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.3879 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 66.3703 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 103.4315 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 109.2763 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 102.51 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 63.758 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 104.4758 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 100.1661 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 101.7238 calculate D2E/DX2 analytically ! ! A12 A(10,1,11) 44.4427 calculate D2E/DX2 analytically ! ! A13 A(10,1,12) 50.066 calculate D2E/DX2 analytically ! ! A14 A(11,1,12) 49.6303 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 102.8128 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 110.947 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 102.1884 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 60.7646 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 99.8788 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 108.042 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 103.5629 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 49.3122 calculate D2E/DX2 analytically ! ! A26 A(9,4,14) 57.2172 calculate D2E/DX2 analytically ! ! A27 A(13,4,14) 49.0106 calculate D2E/DX2 analytically ! ! A28 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 103.1466 calculate D2E/DX2 analytically ! ! A31 A(4,6,16) 100.7265 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 109.3822 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 68.3777 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 106.943 calculate D2E/DX2 analytically ! ! A36 A(8,6,12) 103.6793 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 97.5605 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 61.0911 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 50.6455 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 49.2988 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 43.9987 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 43.5896 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 50.4165 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 61.495 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 100.8576 calculate D2E/DX2 analytically ! ! A46 A(2,9,12) 106.0952 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 51.0166 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 99.7301 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 64.306 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 104.8181 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 102.5031 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 107.8705 calculate D2E/DX2 analytically ! ! A53 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A54 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A55 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A56 A(1,12,5) 49.3248 calculate D2E/DX2 analytically ! ! A57 A(1,12,6) 55.3305 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 106.7295 calculate D2E/DX2 analytically ! ! A59 A(1,12,14) 106.9967 calculate D2E/DX2 analytically ! ! A60 A(5,12,6) 49.6155 calculate D2E/DX2 analytically ! ! A61 A(5,12,9) 100.5566 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 67.5309 calculate D2E/DX2 analytically ! ! A63 A(5,12,14) 100.0113 calculate D2E/DX2 analytically ! ! A64 A(6,12,9) 103.9411 calculate D2E/DX2 analytically ! ! A65 A(6,12,13) 109.0716 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 49.6643 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 51.1791 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 102.4407 calculate D2E/DX2 analytically ! ! A72 A(4,14,16) 108.8535 calculate D2E/DX2 analytically ! ! A73 A(7,14,8) 43.5605 calculate D2E/DX2 analytically ! ! A74 A(7,14,12) 102.9232 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 59.7181 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 105.7148 calculate D2E/DX2 analytically ! ! A77 A(8,14,12) 105.6443 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 95.9761 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 67.462 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 116.5078 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) 65.7952 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) -63.4922 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -114.2048 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) 111.5564 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) -68.4436 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) 48.0643 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,14) -2.6484 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,5) 66.2714 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,6) -113.7286 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,13) 2.7792 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,14) -47.9334 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,5) -146.8237 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,6) -83.2047 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) 174.8513 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -58.1415 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,5) 86.6774 calculate D2E/DX2 analytically ! ! D22 D(3,1,12,6) 150.2964 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,13) 48.3524 calculate D2E/DX2 analytically ! ! D24 D(3,1,12,14) 175.3596 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,5) -178.985 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,6) -115.366 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 142.6899 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -90.3028 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,5) 121.7059 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,6) -174.6752 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 83.3808 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -149.612 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,15) 72.4818 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,16) 117.441 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) -107.5182 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) -62.559 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -64.9627 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 115.0373 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,15) 7.5191 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,16) 52.4783 calculate D2E/DX2 analytically ! ! D45 D(13,4,6,7) -116.1526 calculate D2E/DX2 analytically ! ! D46 D(13,4,6,8) 63.8474 calculate D2E/DX2 analytically ! ! D47 D(13,4,6,15) -43.6709 calculate D2E/DX2 analytically ! ! D48 D(13,4,6,16) 1.2884 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,2) -143.8201 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,3) -86.4958 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) -178.974 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -54.3799 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,2) 91.2231 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,3) 148.5474 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,10) 56.0692 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) -179.3367 calculate D2E/DX2 analytically ! ! D57 D(13,4,9,2) -176.1854 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,3) -118.8612 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 148.6607 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,11) -86.7453 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,2) 122.1852 calculate D2E/DX2 analytically ! ! D62 D(14,4,9,3) 179.5095 calculate D2E/DX2 analytically ! ! D63 D(14,4,9,10) 87.0313 calculate D2E/DX2 analytically ! ! D64 D(14,4,9,11) -148.3747 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,7) -90.0732 calculate D2E/DX2 analytically ! ! D66 D(1,4,14,8) -147.5973 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,15) -59.9277 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,16) 175.0213 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,7) 144.8717 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,8) 87.3476 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,15) 175.0171 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,16) 49.9662 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,7) -116.9215 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,8) -174.4457 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,15) -86.7761 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,16) 148.1729 calculate D2E/DX2 analytically ! ! D77 D(13,4,14,7) -179.0386 calculate D2E/DX2 analytically ! ! D78 D(13,4,14,8) 123.4373 calculate D2E/DX2 analytically ! ! D79 D(13,4,14,15) -148.8931 calculate D2E/DX2 analytically ! ! D80 D(13,4,14,16) 86.0559 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,1) 83.524 calculate D2E/DX2 analytically ! ! D82 D(7,6,12,5) 146.6472 calculate D2E/DX2 analytically ! ! D83 D(7,6,12,9) 54.5457 calculate D2E/DX2 analytically ! ! D84 D(7,6,12,13) -178.9369 calculate D2E/DX2 analytically ! ! D85 D(8,6,12,1) -150.4101 calculate D2E/DX2 analytically ! ! D86 D(8,6,12,5) -87.2869 calculate D2E/DX2 analytically ! ! D87 D(8,6,12,9) -179.3884 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,13) -52.871 calculate D2E/DX2 analytically ! ! D89 D(15,6,12,1) 120.9923 calculate D2E/DX2 analytically ! ! D90 D(15,6,12,5) -175.8845 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,9) 92.014 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,13) -141.4686 calculate D2E/DX2 analytically ! ! D93 D(16,6,12,1) 179.5442 calculate D2E/DX2 analytically ! ! D94 D(16,6,12,5) -117.3326 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,9) 150.5658 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,13) -82.9167 calculate D2E/DX2 analytically ! ! D97 D(2,9,12,5) -43.9058 calculate D2E/DX2 analytically ! ! D98 D(2,9,12,6) 6.8365 calculate D2E/DX2 analytically ! ! D99 D(2,9,12,13) -113.9541 calculate D2E/DX2 analytically ! ! D100 D(2,9,12,14) 66.0459 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,5) 1.3902 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,6) 52.1325 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) -68.6581 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) 111.3419 calculate D2E/DX2 analytically ! ! D105 D(10,9,12,5) -109.9517 calculate D2E/DX2 analytically ! ! D106 D(10,9,12,6) -59.2094 calculate D2E/DX2 analytically ! ! D107 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D108 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,12,5) 70.0483 calculate D2E/DX2 analytically ! ! D110 D(11,9,12,6) 120.7906 calculate D2E/DX2 analytically ! ! D111 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D112 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D113 D(1,12,14,7) -2.3639 calculate D2E/DX2 analytically ! ! D114 D(1,12,14,8) -47.3057 calculate D2E/DX2 analytically ! ! D115 D(1,12,14,15) 59.8738 calculate D2E/DX2 analytically ! ! D116 D(1,12,14,16) -120.1262 calculate D2E/DX2 analytically ! ! D117 D(5,12,14,7) 47.9845 calculate D2E/DX2 analytically ! ! D118 D(5,12,14,8) 3.0427 calculate D2E/DX2 analytically ! ! D119 D(5,12,14,15) 110.2222 calculate D2E/DX2 analytically ! ! D120 D(5,12,14,16) -69.7778 calculate D2E/DX2 analytically ! ! D121 D(9,12,14,7) -62.2377 calculate D2E/DX2 analytically ! ! D122 D(9,12,14,8) -107.1795 calculate D2E/DX2 analytically ! ! D123 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D124 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D125 D(13,12,14,7) 117.7623 calculate D2E/DX2 analytically ! ! D126 D(13,12,14,8) 72.8205 calculate D2E/DX2 analytically ! ! D127 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D128 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.267244 0.318359 0.069703 2 1 0 1.164021 -0.750646 0.066085 3 1 0 0.367740 0.901930 0.071928 4 6 0 2.519422 0.918456 0.071420 5 1 0 2.561491 1.993270 0.075074 6 6 0 3.720863 0.222324 0.068732 7 1 0 3.740214 -0.851478 0.065065 8 1 0 4.663229 0.733804 0.070229 9 6 0 1.321125 0.434073 -2.126591 10 1 0 1.259791 -0.638157 -2.126591 11 1 0 0.399485 0.982021 -2.126591 12 6 0 2.548874 1.082688 -2.126591 13 1 0 2.548874 2.158331 -2.126591 14 6 0 3.776623 0.434073 -2.126591 15 1 0 3.837957 -0.638157 -2.126591 16 1 0 4.698263 0.982021 -2.126591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 2.735712 2.578166 3.801061 2.150126 3.079299 8 H 3.421302 3.801061 4.298778 2.151745 2.450220 9 C 2.200000 2.497213 2.441582 2.549862 2.969332 10 H 2.395555 2.197647 2.828623 2.973376 3.669627 11 H 2.452990 2.897323 2.200207 3.054411 3.247187 12 C 2.655275 3.175966 3.102178 2.204335 2.382572 13 H 3.138755 3.897152 3.342062 2.523770 2.207880 14 C 3.336777 3.610690 4.083242 2.578069 2.958880 15 H 3.513858 3.459829 4.387227 2.998806 3.660751 16 H 4.127475 4.505645 4.857297 3.095585 3.230441 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 3.259298 3.508275 4.010675 0.000000 10 H 3.408334 3.316830 4.276877 1.073983 0.000000 11 H 4.053163 4.396083 4.802826 1.072225 1.834422 12 C 2.633102 3.156525 3.068914 1.388549 2.150126 13 H 3.152955 3.909169 3.365381 2.116703 3.079299 14 C 2.206216 2.541127 2.387870 2.455498 2.735712 15 H 2.360843 2.204182 2.718339 2.735712 2.578166 16 H 2.520297 3.013791 2.211076 3.421302 3.801061 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 3.801061 2.150126 3.079299 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072225 1.834422 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 -1.447671 0.851897 0.145091 2 1 0 -1.548204 0.938897 1.210812 3 1 0 -2.330432 0.619703 -0.417481 4 6 0 -0.219757 1.033822 -0.477162 5 1 0 -0.179216 0.934424 -1.547435 6 6 0 0.959265 1.335621 0.191339 7 1 0 0.978974 1.446787 1.259371 8 1 0 1.883330 1.466546 -0.336515 9 6 0 -0.967574 -1.292436 0.251598 10 1 0 -1.027722 -1.193467 1.319318 11 1 0 -1.871614 -1.527402 -0.274870 12 6 0 0.236712 -1.121928 -0.418246 13 1 0 0.236698 -1.233117 -1.488127 14 6 0 1.441016 -0.817327 0.202190 15 1 0 1.501192 -0.694624 1.267442 16 1 0 2.345042 -0.695643 -0.361368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018066 4.2377665 2.5606544 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 233.0918722062 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) = -231.530872766 A.U. after 14 cycles Convg = 0.2957D-08 -V/T = 2.0007 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 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 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. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.82D-02 1.64D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.52D-03 2.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.11D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.63D-07 8.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.37D-10 4.14D-06. 6 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.56D-12 3.20D-07. Inverted reduced A of dimension 231 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. ********************************************************************** 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 -- -11.17026 -11.16897 -11.16692 -11.16534 -11.16405 Alpha occ. eigenvalues -- -11.15486 -1.10949 -1.02408 -0.95382 -0.87107 Alpha occ. eigenvalues -- -0.79264 -0.72130 -0.67741 -0.62371 -0.61966 Alpha occ. eigenvalues -- -0.57236 -0.55577 -0.52832 -0.50924 -0.50393 Alpha occ. eigenvalues -- -0.47873 -0.27962 -0.26394 Alpha virt. eigenvalues -- 0.13022 0.15072 0.24208 0.27149 0.29224 Alpha virt. eigenvalues -- 0.34041 0.34422 0.34786 0.35440 0.37395 Alpha virt. eigenvalues -- 0.39475 0.43290 0.44759 0.48992 0.54985 Alpha virt. eigenvalues -- 0.58465 0.63417 0.84217 0.86141 0.95169 Alpha virt. eigenvalues -- 0.95902 0.98117 0.99917 1.00704 1.01929 Alpha virt. eigenvalues -- 1.05594 1.07825 1.13649 1.18212 1.20688 Alpha virt. eigenvalues -- 1.28731 1.29606 1.31155 1.33294 1.33971 Alpha virt. eigenvalues -- 1.36649 1.38860 1.39701 1.41433 1.45747 Alpha virt. eigenvalues -- 1.48546 1.50344 1.57172 1.67710 1.72560 Alpha virt. eigenvalues -- 1.82005 1.94335 2.03862 2.26869 2.76908 Alpha virt. eigenvalues -- 3.15981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373074 0.400912 0.396857 0.455598 -0.038914 -0.088278 2 H 0.400912 0.458874 -0.020269 -0.053828 0.001796 0.001869 3 H 0.396857 -0.020269 0.456360 -0.049153 -0.000890 0.002431 4 C 0.455598 -0.053828 -0.049153 5.567464 0.409778 0.461739 5 H -0.038914 0.001796 -0.000890 0.409778 0.439252 -0.038535 6 C -0.088278 0.001869 0.002431 0.461739 -0.038535 5.378239 7 H 0.001714 0.001321 0.000011 -0.054410 0.001799 0.401396 8 H 0.002418 0.000007 -0.000045 -0.048837 -0.000880 0.397385 9 C 0.012516 -0.009389 -0.009713 -0.059414 -0.000129 -0.018204 10 H -0.012035 -0.000881 0.000191 -0.000033 0.000031 0.000659 11 H -0.009526 0.000173 -0.001209 0.000982 0.000032 0.000051 12 C -0.057025 0.001438 0.000918 -0.309931 -0.006049 -0.060662 13 H 0.001027 -0.000006 0.000008 -0.004829 -0.000505 0.001091 14 C -0.013908 0.000270 0.000031 -0.055058 -0.000154 0.008870 15 H 0.000391 -0.000006 -0.000003 -0.000262 0.000037 -0.012796 16 H 0.000020 -0.000002 0.000000 0.001376 0.000033 -0.008330 7 8 9 10 11 12 1 C 0.001714 0.002418 0.012516 -0.012035 -0.009526 -0.057025 2 H 0.001321 0.000007 -0.009389 -0.000881 0.000173 0.001438 3 H 0.000011 -0.000045 -0.009713 0.000191 -0.001209 0.000918 4 C -0.054410 -0.048837 -0.059414 -0.000033 0.000982 -0.309931 5 H 0.001799 -0.000880 -0.000129 0.000031 0.000032 -0.006049 6 C 0.401396 0.397385 -0.018204 0.000659 0.000051 -0.060662 7 H 0.461958 -0.020370 0.000410 -0.000001 -0.000003 0.001660 8 H -0.020370 0.456108 0.000060 -0.000005 -0.000001 0.000471 9 C 0.000410 0.000060 5.367583 0.400072 0.396205 0.458981 10 H -0.000001 -0.000005 0.400072 0.458268 -0.020236 -0.052465 11 H -0.000003 -0.000001 0.396205 -0.020236 0.455701 -0.048357 12 C 0.001660 0.000471 0.458981 -0.052465 -0.048357 5.600716 13 H -0.000008 -0.000001 -0.039692 0.001818 -0.001084 0.410624 14 C -0.008586 -0.010404 -0.092660 0.001960 0.002441 0.459937 15 H -0.000823 -0.000079 0.002124 0.001181 0.000003 -0.052055 16 H 0.000222 -0.001162 0.002436 0.000007 -0.000044 -0.048747 13 14 15 16 1 C 0.001027 -0.013908 0.000391 0.000020 2 H -0.000006 0.000270 -0.000006 -0.000002 3 H 0.000008 0.000031 -0.000003 0.000000 4 C -0.004829 -0.055058 -0.000262 0.001376 5 H -0.000505 -0.000154 0.000037 0.000033 6 C 0.001091 0.008870 -0.012796 -0.008330 7 H -0.000008 -0.008586 -0.000823 0.000222 8 H -0.000001 -0.010404 -0.000079 -0.001162 9 C -0.039692 -0.092660 0.002124 0.002436 10 H 0.001818 0.001960 0.001181 0.000007 11 H -0.001084 0.002441 0.000003 -0.000044 12 C 0.410624 0.459937 -0.052055 -0.048747 13 H 0.446178 -0.039614 0.001804 -0.001105 14 C -0.039614 5.358817 0.400190 0.396168 15 H 0.001804 0.400190 0.456474 -0.020278 16 H -0.001105 0.396168 -0.020278 0.456800 Mulliken atomic charges: 1 1 C -0.424839 2 H 0.217720 3 H 0.224478 4 C -0.261181 5 H 0.233300 6 C -0.426926 7 H 0.213710 8 H 0.225334 9 C -0.411187 10 H 0.221469 11 H 0.224873 12 C -0.299454 13 H 0.224294 14 C -0.408298 15 H 0.224098 16 H 0.222609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017359 4 C -0.027881 6 C 0.012118 9 C 0.035155 12 C -0.075160 14 C 0.038409 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.882094 2 H 0.396322 3 H 0.489142 4 C -0.419539 5 H 0.432976 6 C -0.881310 7 H 0.395215 8 H 0.481956 9 C -0.847727 10 H 0.370799 11 H 0.497310 12 C -0.507856 13 H 0.447507 14 C -0.850972 15 H 0.371904 16 H 0.506367 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003371 2 H 0.000000 3 H 0.000000 4 C 0.013437 5 H 0.000000 6 C -0.004139 7 H 0.000000 8 H 0.000000 9 C 0.020382 10 H 0.000000 11 H 0.000000 12 C -0.060350 13 H 0.000000 14 C 0.027298 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.3185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0251 Y= 0.0164 Z= 0.0018 Tot= 0.0300 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7577 YY= -47.8941 ZZ= -35.4924 XY= 2.3965 XZ= -0.1854 YZ= 0.9342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9570 YY= -8.1794 ZZ= 4.2224 XY= 2.3965 XZ= -0.1854 YZ= 0.9342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3031 YYY= 0.0303 ZZZ= 1.0487 XYY= -0.3176 XXY= -0.4829 XXZ= -1.7088 XZZ= -0.0644 YZZ= 0.2663 YYZ= 0.1458 XYZ= -0.4057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.7624 YYYY= -385.4468 ZZZZ= -90.9675 XXXY= 10.3561 XXXZ= -0.9423 YYYX= 9.6521 YYYZ= 4.4406 ZZZX= -0.4415 ZZZY= 2.1936 XXYY= -117.7544 XXZZ= -69.7749 YYZZ= -71.2307 XXYZ= 1.6066 YYXZ= -0.3216 ZZXY= 1.0915 N-N= 2.330918722062D+02 E-N=-1.004453644182D+03 KE= 2.313591419482D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 89.669 4.310 63.250 -0.267 2.042 48.027 Calling FoFJK, ICntrl= 100147 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 0.024657198 0.012148617 -0.019408577 2 1 0.000774703 0.001715273 0.010465290 3 1 0.001865588 -0.000442751 0.010778282 4 6 0.000871452 -0.032757013 0.119251923 5 1 -0.000154696 -0.002594537 -0.001345514 6 6 -0.022187914 0.017372224 -0.014529474 7 1 -0.000821702 0.001584279 0.008788008 8 1 -0.001917934 -0.000398714 0.012394794 9 6 0.021428785 0.010515421 0.018781810 10 1 0.000830982 0.002132330 -0.013805979 11 1 0.002043259 -0.000246459 -0.010379011 12 6 0.001697943 -0.018258577 -0.117501129 13 1 0.000016964 -0.001469837 0.000853488 14 6 -0.026729726 0.008606673 0.018339653 15 1 -0.000532846 0.002219516 -0.015119087 16 1 -0.001842056 -0.000126445 -0.007564478 ------------------------------------------------------------------- Cartesian Forces: Max 0.119251923 RMS 0.026889797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022059694 RMS 0.004599674 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03633 0.00334 0.00355 0.00552 0.00743 Eigenvalues --- 0.00881 0.01026 0.01044 0.01080 0.01126 Eigenvalues --- 0.01140 0.01194 0.01267 0.01312 0.01339 Eigenvalues --- 0.01377 0.01649 0.02206 0.02639 0.02647 Eigenvalues --- 0.04353 0.04573 0.04797 0.04838 0.04891 Eigenvalues --- 0.05342 0.05368 0.07836 0.19157 0.22960 Eigenvalues --- 0.23672 0.25854 0.27074 0.27262 0.27361 Eigenvalues --- 0.27848 0.28150 0.28536 0.30044 0.34067 Eigenvalues --- 0.35275 0.36006 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28179 -0.27864 -0.17552 -0.17008 0.16738 R6 R9 D115 R5 R24 1 0.15426 0.15350 0.14152 0.13859 -0.13685 RFO step: Lambda0=1.739880329D-05 Lambda=-4.17897502D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.01181469 RMS(Int)= 0.00031588 Iteration 2 RMS(Cart)= 0.00020803 RMS(Int)= 0.00022795 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00338 0.00000 -0.00250 -0.00258 2.02696 R2 2.02621 -0.00207 0.00000 -0.00214 -0.00226 2.02396 R3 2.62398 -0.02115 0.00000 -0.02602 -0.02604 2.59794 R4 4.15740 0.00526 0.00000 0.01878 0.01904 4.17644 R5 4.52694 0.00508 0.00000 0.04081 0.04086 4.56780 R6 4.63548 0.00598 0.00000 0.04016 0.04023 4.67571 R7 5.01774 -0.00138 0.00000 0.04362 0.04371 5.06145 R8 4.71905 0.00371 0.00000 0.02603 0.02607 4.74512 R9 4.61392 0.00543 0.00000 0.03744 0.03752 4.65144 R10 2.03267 -0.00231 0.00000 -0.00219 -0.00282 2.02985 R11 2.62398 -0.02206 0.00000 -0.02592 -0.02600 2.59798 R12 4.81854 0.00114 0.00000 0.06597 0.06594 4.88448 R13 4.16559 0.01987 0.00000 0.14172 0.14157 4.30716 R14 4.76923 0.01495 0.00000 0.10868 0.10881 4.87804 R15 4.87184 -0.00089 0.00000 0.05066 0.05063 4.92248 R16 4.50241 0.01515 0.00000 0.11777 0.11781 4.62021 R17 2.02953 -0.00256 0.00000 -0.00162 -0.00172 2.02782 R18 2.02621 -0.00318 0.00000 -0.00329 -0.00338 2.02284 R19 4.97584 -0.00030 0.00000 0.05397 0.05403 5.02987 R20 4.16914 0.00558 0.00000 0.01265 0.01294 4.18209 R21 4.46135 0.00628 0.00000 0.04510 0.04505 4.50640 R22 4.76267 0.00449 0.00000 0.02139 0.02150 4.78417 R23 4.80203 0.00312 0.00000 0.01562 0.01574 4.81778 R24 4.51242 0.00716 0.00000 0.04829 0.04828 4.56071 R25 2.02953 -0.00366 0.00000 -0.00340 -0.00354 2.02599 R26 2.02621 -0.00246 0.00000 -0.00215 -0.00227 2.02394 R27 2.62398 -0.01923 0.00000 -0.02391 -0.02403 2.59995 R28 2.03267 -0.00306 0.00000 -0.00174 -0.00250 2.03017 R29 2.62398 -0.02066 0.00000 -0.02302 -0.02301 2.60097 R30 2.02953 -0.00452 0.00000 -0.00428 -0.00435 2.02519 R31 2.02621 -0.00140 0.00000 -0.00095 -0.00106 2.02516 A1 2.05005 0.00048 0.00000 -0.00159 -0.00177 2.04828 A2 2.11396 0.00016 0.00000 0.00038 -0.00022 2.11374 A3 1.15838 0.00175 0.00000 0.01072 0.01067 1.16905 A4 1.80522 0.00008 0.00000 0.00250 0.00243 1.80765 A5 1.90723 -0.00147 0.00000 0.00010 -0.00003 1.90720 A6 2.11917 -0.00065 0.00000 0.00121 0.00076 2.11994 A7 1.78914 0.00031 0.00000 0.00812 0.00808 1.79722 A8 1.11279 0.00209 0.00000 0.01656 0.01656 1.12934 A9 1.82345 -0.00168 0.00000 0.00547 0.00555 1.82900 A10 1.74823 0.00253 0.00000 0.02399 0.02409 1.77232 A11 1.77542 0.00209 0.00000 0.02396 0.02418 1.79960 A12 0.77567 -0.00208 0.00000 -0.00872 -0.00875 0.76692 A13 0.87382 -0.00476 0.00000 -0.01371 -0.01379 0.86002 A14 0.86621 -0.00514 0.00000 -0.01342 -0.01344 0.85277 A15 2.05682 0.00091 0.00000 0.00104 0.00047 2.05730 A16 2.16954 -0.00195 0.00000 -0.00181 -0.00262 2.16692 A17 1.79442 -0.00305 0.00000 -0.02885 -0.02917 1.76525 A18 1.93639 -0.00648 0.00000 -0.03485 -0.03489 1.90151 A19 2.05682 0.00104 0.00000 0.00077 0.00019 2.05701 A20 1.78352 -0.00249 0.00000 -0.01035 -0.01041 1.77312 A21 1.06054 0.00124 0.00000 0.00647 0.00641 1.06695 A22 1.74321 -0.00198 0.00000 -0.00712 -0.00726 1.73595 A23 1.88569 -0.00553 0.00000 -0.02952 -0.02954 1.85615 A24 1.80751 -0.00276 0.00000 -0.02663 -0.02693 1.78059 A25 0.86066 -0.00557 0.00000 -0.02086 -0.02078 0.83988 A26 0.99863 -0.00929 0.00000 -0.02499 -0.02482 0.97381 A27 0.85540 -0.00558 0.00000 -0.01879 -0.01881 0.83659 A28 2.11396 -0.00019 0.00000 -0.00177 -0.00233 2.11164 A29 2.11917 -0.00045 0.00000 0.00321 0.00266 2.12183 A30 1.80025 0.00173 0.00000 0.01958 0.01961 1.81986 A31 1.75801 0.00162 0.00000 0.02114 0.02136 1.77937 A32 2.05005 0.00064 0.00000 -0.00144 -0.00163 2.04842 A33 1.90908 -0.00201 0.00000 -0.00217 -0.00226 1.90682 A34 1.19342 0.00141 0.00000 0.00813 0.00812 1.20154 A35 1.86651 -0.00024 0.00000 0.00108 0.00103 1.86754 A36 1.80954 -0.00145 0.00000 0.01164 0.01171 1.82125 A37 1.70275 0.00100 0.00000 0.01623 0.01620 1.71895 A38 1.06624 0.00259 0.00000 0.02297 0.02296 1.08921 A39 0.88393 -0.00541 0.00000 -0.01494 -0.01501 0.86893 A40 0.86043 -0.00529 0.00000 -0.01282 -0.01285 0.84758 A41 0.76792 -0.00199 0.00000 -0.00692 -0.00698 0.76094 A42 0.76078 -0.00173 0.00000 -0.00667 -0.00672 0.75406 A43 0.87993 -0.00551 0.00000 -0.01511 -0.01515 0.86479 A44 1.07329 0.00215 0.00000 0.01697 0.01694 1.09023 A45 1.76030 0.00097 0.00000 0.00998 0.00997 1.77027 A46 1.85171 0.00176 0.00000 0.01615 0.01622 1.86793 A47 0.89041 -0.00571 0.00000 -0.01639 -0.01634 0.87406 A48 1.74062 0.00055 0.00000 0.01006 0.01003 1.75065 A49 1.12235 0.00235 0.00000 0.01780 0.01779 1.14015 A50 1.82942 0.00115 0.00000 0.01545 0.01563 1.84505 A51 1.78902 -0.00129 0.00000 0.00615 0.00607 1.79508 A52 1.88270 -0.00186 0.00000 0.00524 0.00532 1.88802 A53 2.05005 0.00057 0.00000 -0.00154 -0.00177 2.04828 A54 2.11396 0.00084 0.00000 0.00132 0.00069 2.11466 A55 2.11917 -0.00141 0.00000 0.00023 -0.00015 2.11902 A56 0.86088 -0.00552 0.00000 -0.01933 -0.01936 0.84152 A57 0.96570 -0.00900 0.00000 -0.02110 -0.02109 0.94461 A58 1.86278 -0.00171 0.00000 -0.01072 -0.01083 1.85196 A59 1.86744 -0.00654 0.00000 -0.03125 -0.03142 1.83603 A60 0.86595 -0.00587 0.00000 -0.02097 -0.02092 0.84504 A61 1.75504 -0.00294 0.00000 -0.02274 -0.02301 1.73203 A62 1.17864 0.00143 0.00000 0.00326 0.00324 1.18188 A63 1.74553 -0.00304 0.00000 -0.02723 -0.02753 1.71800 A64 1.81411 -0.00598 0.00000 -0.02379 -0.02391 1.79020 A65 1.90366 -0.00239 0.00000 -0.01399 -0.01401 1.88965 A66 2.05682 0.00169 0.00000 0.00366 0.00318 2.06000 A67 2.16954 -0.00337 0.00000 -0.00741 -0.00811 2.16143 A68 2.05682 0.00168 0.00000 0.00375 0.00323 2.06006 A69 0.86681 -0.00528 0.00000 -0.01255 -0.01266 0.85415 A70 0.89324 -0.00599 0.00000 -0.01552 -0.01551 0.87773 A71 1.78793 -0.00105 0.00000 0.01048 0.01036 1.79829 A72 1.89985 -0.00257 0.00000 0.00046 0.00055 1.90040 A73 0.76027 -0.00180 0.00000 -0.00627 -0.00634 0.75393 A74 1.79635 0.00239 0.00000 0.02273 0.02287 1.81922 A75 1.04228 0.00245 0.00000 0.02075 0.02070 1.06298 A76 1.84507 0.00011 0.00000 0.00411 0.00407 1.84914 A77 1.84384 0.00140 0.00000 0.02055 0.02073 1.86457 A78 1.67510 0.00086 0.00000 0.01457 0.01449 1.68959 A79 1.17743 0.00159 0.00000 0.01134 0.01135 1.18878 A80 2.11396 0.00131 0.00000 0.00380 0.00295 2.11691 A81 2.11917 -0.00177 0.00000 -0.00197 -0.00234 2.11683 A82 2.05005 0.00046 0.00000 -0.00183 -0.00207 2.04798 D1 3.14159 -0.00030 0.00000 0.00226 0.00228 -3.13931 D2 0.00000 0.00732 0.00000 0.07098 0.07108 0.07108 D3 2.03345 -0.00024 0.00000 0.00872 0.00919 2.04263 D4 1.14834 0.00655 0.00000 0.03707 0.03686 1.18520 D5 0.00000 -0.00574 0.00000 -0.05225 -0.05235 -0.05235 D6 3.14159 0.00188 0.00000 0.01646 0.01646 -3.12514 D7 -1.10815 -0.00568 0.00000 -0.04580 -0.04544 -1.15358 D8 -1.99325 0.00112 0.00000 -0.01744 -0.01777 -2.01102 D9 1.94703 -0.00380 0.00000 -0.02412 -0.02399 1.92303 D10 -1.19457 0.00382 0.00000 0.04459 0.04481 -1.14976 D11 0.83888 -0.00374 0.00000 -0.01767 -0.01708 0.82180 D12 -0.04622 0.00306 0.00000 0.01069 0.01058 -0.03564 D13 1.15665 -0.00206 0.00000 -0.01908 -0.01915 1.13751 D14 -1.98494 0.00557 0.00000 0.04964 0.04966 -1.93528 D15 0.04851 -0.00199 0.00000 -0.01262 -0.01224 0.03627 D16 -0.83660 0.00480 0.00000 0.01573 0.01543 -0.82117 D17 -2.56256 -0.00135 0.00000 0.00444 0.00424 -2.55832 D18 -1.45220 -0.00190 0.00000 -0.00445 -0.00453 -1.45672 D19 3.05173 0.00137 0.00000 0.00921 0.00891 3.06064 D20 -1.01476 -0.00161 0.00000 -0.01175 -0.01167 -1.02643 D21 1.51281 -0.00003 0.00000 0.00288 0.00291 1.51571 D22 2.62317 -0.00058 0.00000 -0.00601 -0.00586 2.61731 D23 0.84391 0.00270 0.00000 0.00765 0.00757 0.85148 D24 3.06060 -0.00029 0.00000 -0.01331 -0.01301 3.04760 D25 -3.12388 0.00083 0.00000 0.00642 0.00630 -3.11757 D26 -2.01352 0.00028 0.00000 -0.00247 -0.00246 -2.01598 D27 2.49041 0.00355 0.00000 0.01119 0.01097 2.50138 D28 -1.57608 0.00057 0.00000 -0.00977 -0.00961 -1.58569 D29 2.12417 -0.00102 0.00000 0.00554 0.00532 2.12948 D30 -3.04866 -0.00157 0.00000 -0.00335 -0.00345 -3.05211 D31 1.45527 0.00171 0.00000 0.01031 0.00998 1.46525 D32 -2.61122 -0.00127 0.00000 -0.01065 -0.01060 -2.62182 D33 0.00000 -0.00701 0.00000 -0.06994 -0.06998 -0.06998 D34 -3.14159 -0.00212 0.00000 -0.01387 -0.01382 3.12777 D35 1.26505 -0.00441 0.00000 -0.04957 -0.04976 1.21529 D36 2.04973 -0.00616 0.00000 -0.05303 -0.05310 1.99664 D37 3.14159 0.00061 0.00000 -0.00122 -0.00119 3.14041 D38 0.00000 0.00551 0.00000 0.05484 0.05497 0.05497 D39 -1.87655 0.00321 0.00000 0.01915 0.01903 -1.85751 D40 -1.09186 0.00146 0.00000 0.01568 0.01570 -1.07616 D41 -1.13381 -0.00602 0.00000 -0.03575 -0.03546 -1.16927 D42 2.00778 -0.00113 0.00000 0.02032 0.02070 2.02847 D43 0.13123 -0.00342 0.00000 -0.01538 -0.01524 0.11599 D44 0.91592 -0.00517 0.00000 -0.01884 -0.01858 0.89734 D45 -2.02725 0.00072 0.00000 -0.00642 -0.00679 -2.03404 D46 1.11435 0.00562 0.00000 0.04965 0.04936 1.16371 D47 -0.76220 0.00332 0.00000 0.01395 0.01343 -0.74877 D48 0.02249 0.00157 0.00000 0.01049 0.01009 0.03258 D49 -2.51013 -0.00339 0.00000 -0.00998 -0.00982 -2.51996 D50 -1.50964 -0.00074 0.00000 -0.00500 -0.00471 -1.51435 D51 -3.12368 -0.00142 0.00000 -0.01010 -0.00984 -3.13352 D52 -0.94911 -0.00237 0.00000 -0.00596 -0.00590 -0.95501 D53 1.59214 -0.00051 0.00000 0.00931 0.00917 1.60131 D54 2.59264 0.00214 0.00000 0.01429 0.01428 2.60692 D55 0.97859 0.00145 0.00000 0.00919 0.00916 0.98775 D56 -3.13002 0.00050 0.00000 0.01333 0.01310 -3.11692 D57 -3.07502 -0.00116 0.00000 -0.00765 -0.00759 -3.08260 D58 -2.07452 0.00149 0.00000 -0.00267 -0.00248 -2.07699 D59 2.59462 0.00081 0.00000 -0.00776 -0.00760 2.58702 D60 -1.51399 -0.00015 0.00000 -0.00363 -0.00366 -1.51765 D61 2.13253 -0.00099 0.00000 -0.00367 -0.00365 2.12889 D62 3.13303 0.00166 0.00000 0.00131 0.00146 3.13450 D63 1.51898 0.00098 0.00000 -0.00378 -0.00366 1.51532 D64 -2.58963 0.00003 0.00000 0.00036 0.00028 -2.58935 D65 -1.57207 0.00027 0.00000 -0.01019 -0.01005 -1.58213 D66 -2.57606 -0.00240 0.00000 -0.01443 -0.01438 -2.59044 D67 -1.04594 -0.00194 0.00000 -0.00785 -0.00784 -1.05378 D68 3.05470 -0.00057 0.00000 -0.01193 -0.01167 3.04302 D69 2.52849 0.00349 0.00000 0.00956 0.00936 2.53785 D70 1.52450 0.00082 0.00000 0.00532 0.00504 1.52954 D71 3.05463 0.00128 0.00000 0.01191 0.01158 3.06620 D72 0.87207 0.00265 0.00000 0.00782 0.00774 0.87982 D73 -2.04067 0.00098 0.00000 -0.00041 -0.00045 -2.04111 D74 -3.04465 -0.00169 0.00000 -0.00465 -0.00477 -3.04943 D75 -1.51453 -0.00123 0.00000 0.00194 0.00176 -1.51276 D76 2.58611 0.00014 0.00000 -0.00214 -0.00207 2.58404 D77 -3.12481 0.00104 0.00000 0.00669 0.00654 -3.11827 D78 2.15439 -0.00163 0.00000 0.00245 0.00221 2.15660 D79 -2.59867 -0.00117 0.00000 0.00903 0.00875 -2.58992 D80 1.50196 0.00020 0.00000 0.00495 0.00492 1.50688 D81 1.45777 0.00142 0.00000 0.00160 0.00164 1.45941 D82 2.55948 0.00137 0.00000 -0.00469 -0.00460 2.55488 D83 0.95200 0.00153 0.00000 0.01009 0.01005 0.96205 D84 -3.12304 -0.00146 0.00000 -0.00802 -0.00779 -3.13083 D85 -2.62515 0.00018 0.00000 0.00580 0.00563 -2.61952 D86 -1.52344 0.00013 0.00000 -0.00049 -0.00061 -1.52405 D87 -3.13092 0.00028 0.00000 0.01429 0.01404 -3.11688 D88 -0.92277 -0.00271 0.00000 -0.00382 -0.00380 -0.92657 D89 2.11171 -0.00092 0.00000 -0.00206 -0.00207 2.10964 D90 -3.06976 -0.00097 0.00000 -0.00835 -0.00831 -3.07807 D91 1.60595 -0.00081 0.00000 0.00643 0.00633 1.61228 D92 -2.46909 -0.00380 0.00000 -0.01169 -0.01150 -2.48060 D93 3.13364 0.00137 0.00000 0.00148 0.00157 3.13521 D94 -2.04784 0.00132 0.00000 -0.00481 -0.00466 -2.05250 D95 2.62787 0.00147 0.00000 0.00997 0.00998 2.63785 D96 -1.44717 -0.00152 0.00000 -0.00815 -0.00786 -1.45503 D97 -0.76630 0.00343 0.00000 0.01384 0.01345 -0.75285 D98 0.11932 -0.00335 0.00000 -0.01250 -0.01248 0.10684 D99 -1.98887 0.00325 0.00000 0.02137 0.02133 -1.96754 D100 1.15272 -0.00432 0.00000 -0.04264 -0.04268 1.11004 D101 0.02426 0.00194 0.00000 0.01050 0.01018 0.03444 D102 0.90988 -0.00484 0.00000 -0.01585 -0.01575 0.89413 D103 -1.19831 0.00176 0.00000 0.01803 0.01806 -1.18025 D104 1.94328 -0.00581 0.00000 -0.04598 -0.04595 1.89733 D105 -1.91902 -0.00007 0.00000 -0.01466 -0.01502 -1.93404 D106 -1.03340 -0.00684 0.00000 -0.04101 -0.04095 -1.07435 D107 3.14159 -0.00025 0.00000 -0.00713 -0.00714 3.13445 D108 0.00000 -0.00782 0.00000 -0.07114 -0.07115 -0.07115 D109 1.22257 0.00527 0.00000 0.03992 0.03965 1.26222 D110 2.10819 -0.00151 0.00000 0.01358 0.01372 2.12191 D111 0.00000 0.00509 0.00000 0.04745 0.04753 0.04753 D112 3.14159 -0.00248 0.00000 -0.01656 -0.01648 3.12511 D113 -0.04126 0.00254 0.00000 0.01028 0.01022 -0.03103 D114 -0.82564 0.00395 0.00000 0.01210 0.01191 -0.81373 D115 1.04500 0.00667 0.00000 0.04709 0.04707 1.09206 D116 -2.09660 0.00148 0.00000 -0.01239 -0.01255 -2.10915 D117 0.83749 -0.00384 0.00000 -0.01601 -0.01554 0.82194 D118 0.05311 -0.00243 0.00000 -0.01419 -0.01386 0.03925 D119 1.92374 0.00029 0.00000 0.02079 0.02130 1.94504 D120 -1.21785 -0.00490 0.00000 -0.03869 -0.03832 -1.25617 D121 -1.08625 0.00383 0.00000 0.03810 0.03814 -1.04811 D122 -1.87064 0.00524 0.00000 0.03992 0.03983 -1.83080 D123 0.00000 0.00796 0.00000 0.07491 0.07498 0.07498 D124 3.14159 0.00277 0.00000 0.01543 0.01537 -3.12623 D125 2.05534 -0.00374 0.00000 -0.02591 -0.02587 2.02947 D126 1.27096 -0.00234 0.00000 -0.02409 -0.02418 1.24677 D127 3.14159 0.00039 0.00000 0.01090 0.01097 -3.13062 D128 0.00000 -0.00480 0.00000 -0.04858 -0.04865 -0.04865 Item Value Threshold Converged? Maximum Force 0.022060 0.000450 NO RMS Force 0.004600 0.000300 NO Maximum Displacement 0.074640 0.001800 NO RMS Displacement 0.011903 0.001200 NO Predicted change in Energy=-1.970909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282655 0.320040 0.073078 2 1 0 1.180922 -0.747738 0.076249 3 1 0 0.382550 0.900263 0.089241 4 6 0 2.521118 0.915668 0.110918 5 1 0 2.562469 1.989017 0.107853 6 6 0 3.710335 0.226852 0.074177 7 1 0 3.727637 -0.846081 0.076467 8 1 0 4.652704 0.734205 0.093479 9 6 0 1.332389 0.435279 -2.133432 10 1 0 1.272779 -0.635079 -2.147370 11 1 0 0.410201 0.979791 -2.146292 12 6 0 2.546892 1.081095 -2.162175 13 1 0 2.547767 2.155375 -2.153101 14 6 0 3.760639 0.432943 -2.128696 15 1 0 3.820984 -0.636903 -2.145821 16 1 0 4.683174 0.978186 -2.139069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072619 0.000000 3 H 1.071031 1.831250 0.000000 4 C 1.374771 2.136410 2.138733 0.000000 5 H 2.103477 3.065861 2.436756 1.074150 0.000000 6 C 2.429469 2.710676 3.395271 1.374793 2.103321 7 H 2.708835 2.548614 3.773525 2.135564 3.065352 8 H 3.395465 3.774881 4.273384 2.139367 2.438000 9 C 2.210078 2.511009 2.461439 2.584755 2.991748 10 H 2.417177 2.228366 2.855208 3.010487 3.692589 11 H 2.474277 2.918571 2.237117 3.091129 3.275967 12 C 2.678406 3.197038 3.128250 2.279251 2.444912 13 H 3.150371 3.907216 3.360292 2.581350 2.267113 14 C 3.316770 3.593151 4.068061 2.604862 2.976429 15 H 3.504621 3.452508 4.379635 3.031996 3.682168 16 H 4.109779 4.489123 4.844255 3.121032 3.250820 6 7 8 9 10 6 C 0.000000 7 H 1.073074 0.000000 8 H 1.070439 1.831213 0.000000 9 C 3.251401 3.501821 4.009112 0.000000 10 H 3.408794 3.319081 4.280215 1.072107 0.000000 11 H 4.048245 4.390882 4.803719 1.071023 1.830805 12 C 2.661692 3.181145 3.105279 1.375834 2.137483 13 H 3.167260 3.920689 3.390812 2.106243 3.067941 14 C 2.213065 2.549458 2.413421 2.428255 2.707483 15 H 2.384682 2.234062 2.754299 2.709766 2.548205 16 H 2.531675 3.024830 2.246047 3.394487 3.772729 11 12 13 14 15 11 H 0.000000 12 C 2.139150 0.000000 13 H 2.439515 1.074319 0.000000 14 C 3.394818 1.376374 2.106758 0.000000 15 H 3.774538 2.138947 3.068868 1.071683 0.000000 16 H 4.272980 2.138885 2.438429 1.071666 1.830828 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 -1.523220 0.683822 0.148262 2 1 0 -1.632425 0.760307 1.212563 3 1 0 -2.378502 0.366139 -0.412699 4 6 0 -0.349971 1.041135 -0.472874 5 1 0 -0.298197 0.945683 -1.541521 6 6 0 0.785586 1.438666 0.192359 7 1 0 0.789869 1.551334 1.259494 8 1 0 1.681827 1.696259 -0.333223 9 6 0 -0.796811 -1.401191 0.245690 10 1 0 -0.860704 -1.327730 1.313368 11 1 0 -1.664574 -1.749622 -0.276489 12 6 0 0.374629 -1.119184 -0.418480 13 1 0 0.384166 -1.215650 -1.488416 14 6 0 1.512392 -0.651637 0.199015 15 1 0 1.563630 -0.544449 1.264093 16 1 0 2.399281 -0.431937 -0.361010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493750 4.1703040 2.5484288 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 233.1439192706 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) = -231.550560462 A.U. after 14 cycles Convg = 0.6566D-08 -V/T = 2.0004 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 0.012164165 0.008128623 -0.019841844 2 1 0.000164522 0.000399760 0.008986060 3 1 0.000639072 -0.000324953 0.009810815 4 6 0.000547749 -0.020393198 0.097349089 5 1 -0.000075648 -0.000773517 -0.000280328 6 6 -0.009943857 0.011303381 -0.016484065 7 1 -0.000157457 0.000546773 0.007533271 8 1 -0.000389548 -0.000125081 0.011386188 9 6 0.009658488 0.006849472 0.019109741 10 1 0.000336903 0.000520338 -0.012051753 11 1 0.000652679 -0.000211876 -0.009389207 12 6 0.000988435 -0.011146568 -0.095236917 13 1 0.000031025 -0.000111951 0.000213345 14 6 -0.013572712 0.005375100 0.019128553 15 1 -0.000234867 0.000359193 -0.013290231 16 1 -0.000808949 -0.000395495 -0.006942716 ------------------------------------------------------------------- Cartesian Forces: Max 0.097349089 RMS 0.021459381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015104995 RMS 0.003034149 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 --- -0.03631 0.00334 0.00361 0.00561 0.00768 Eigenvalues --- 0.00881 0.01026 0.01044 0.01080 0.01126 Eigenvalues --- 0.01139 0.01195 0.01267 0.01310 0.01333 Eigenvalues --- 0.01372 0.01648 0.02206 0.02540 0.02637 Eigenvalues --- 0.04349 0.04570 0.04794 0.04835 0.04888 Eigenvalues --- 0.05337 0.05362 0.07823 0.19148 0.22956 Eigenvalues --- 0.23663 0.25849 0.27074 0.27260 0.27360 Eigenvalues --- 0.27846 0.28149 0.28530 0.30026 0.34062 Eigenvalues --- 0.35272 0.36131 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28244 -0.27903 -0.17560 -0.17080 0.16766 R6 R9 D115 R5 R24 1 0.15503 0.15441 0.13961 0.13879 -0.13817 RFO step: Lambda0=6.811551999D-06 Lambda=-3.13805157D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.01093453 RMS(Int)= 0.00031278 Iteration 2 RMS(Cart)= 0.00020313 RMS(Int)= 0.00023580 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00023580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02696 -0.00169 0.00000 -0.00066 -0.00069 2.02626 R2 2.02396 -0.00105 0.00000 -0.00077 -0.00082 2.02313 R3 2.59794 -0.01046 0.00000 -0.01026 -0.01013 2.58781 R4 4.17644 0.00325 0.00000 0.00768 0.00782 4.18426 R5 4.56780 0.00405 0.00000 0.03716 0.03721 4.60502 R6 4.67571 0.00446 0.00000 0.03720 0.03718 4.71289 R7 5.06145 0.00156 0.00000 0.04515 0.04508 5.10653 R8 4.74512 0.00279 0.00000 0.01916 0.01918 4.76430 R9 4.65144 0.00410 0.00000 0.03528 0.03530 4.68674 R10 2.02985 -0.00117 0.00000 -0.00101 -0.00159 2.02826 R11 2.59798 -0.01101 0.00000 -0.01035 -0.01030 2.58768 R12 4.88448 0.00356 0.00000 0.06945 0.06936 4.95384 R13 4.30716 0.01510 0.00000 0.14037 0.14050 4.44766 R14 4.87804 0.01165 0.00000 0.11039 0.11068 4.98873 R15 4.92248 0.00203 0.00000 0.05512 0.05501 4.97749 R16 4.62021 0.01208 0.00000 0.12426 0.12444 4.74466 R17 2.02782 -0.00129 0.00000 -0.00030 -0.00034 2.02747 R18 2.02284 -0.00161 0.00000 -0.00120 -0.00123 2.02161 R19 5.02987 0.00253 0.00000 0.05595 0.05589 5.08576 R20 4.18209 0.00345 0.00000 0.00377 0.00392 4.18601 R21 4.50640 0.00488 0.00000 0.04264 0.04264 4.54903 R22 4.78417 0.00317 0.00000 0.01855 0.01857 4.80274 R23 4.81778 0.00230 0.00000 0.00958 0.00964 4.82742 R24 4.56071 0.00548 0.00000 0.04810 0.04805 4.60876 R25 2.02599 -0.00184 0.00000 -0.00121 -0.00131 2.02468 R26 2.02394 -0.00124 0.00000 -0.00067 -0.00073 2.02321 R27 2.59995 -0.00948 0.00000 -0.00977 -0.00981 2.59014 R28 2.03017 -0.00152 0.00000 -0.00062 -0.00139 2.02877 R29 2.60097 -0.01032 0.00000 -0.00910 -0.00903 2.59194 R30 2.02519 -0.00227 0.00000 -0.00154 -0.00158 2.02361 R31 2.02516 -0.00072 0.00000 -0.00019 -0.00023 2.02493 A1 2.04828 0.00012 0.00000 -0.00205 -0.00235 2.04593 A2 2.11374 -0.00003 0.00000 -0.00112 -0.00184 2.11190 A3 1.16905 0.00123 0.00000 0.01101 0.01103 1.18008 A4 1.80765 0.00013 0.00000 0.00388 0.00384 1.81150 A5 1.90720 -0.00068 0.00000 0.00207 0.00199 1.90919 A6 2.11994 -0.00031 0.00000 0.00029 -0.00039 2.11955 A7 1.79722 0.00049 0.00000 0.01235 0.01233 1.80954 A8 1.12934 0.00166 0.00000 0.01996 0.02000 1.14934 A9 1.82900 -0.00048 0.00000 0.01103 0.01114 1.84014 A10 1.77232 0.00226 0.00000 0.02680 0.02685 1.79917 A11 1.79960 0.00209 0.00000 0.02709 0.02728 1.82688 A12 0.76692 -0.00132 0.00000 -0.00740 -0.00746 0.75945 A13 0.86002 -0.00273 0.00000 -0.01062 -0.01073 0.84929 A14 0.85277 -0.00286 0.00000 -0.00986 -0.00992 0.84286 A15 2.05730 0.00032 0.00000 -0.00049 -0.00103 2.05627 A16 2.16692 -0.00107 0.00000 -0.00282 -0.00386 2.16306 A17 1.76525 -0.00276 0.00000 -0.03190 -0.03217 1.73308 A18 1.90151 -0.00450 0.00000 -0.03536 -0.03537 1.86614 A19 2.05701 0.00038 0.00000 -0.00075 -0.00128 2.05573 A20 1.77312 -0.00156 0.00000 -0.00666 -0.00674 1.76638 A21 1.06695 0.00084 0.00000 0.00933 0.00923 1.07618 A22 1.73595 -0.00123 0.00000 -0.00376 -0.00391 1.73204 A23 1.85615 -0.00375 0.00000 -0.02953 -0.02953 1.82662 A24 1.78059 -0.00247 0.00000 -0.02940 -0.02967 1.75092 A25 0.83988 -0.00335 0.00000 -0.01811 -0.01807 0.82180 A26 0.97381 -0.00519 0.00000 -0.01914 -0.01906 0.95476 A27 0.83659 -0.00334 0.00000 -0.01641 -0.01645 0.82014 A28 2.11164 -0.00027 0.00000 -0.00266 -0.00329 2.10835 A29 2.12183 -0.00016 0.00000 0.00178 0.00100 2.12283 A30 1.81986 0.00162 0.00000 0.02161 0.02160 1.84146 A31 1.77937 0.00168 0.00000 0.02394 0.02413 1.80351 A32 2.04842 0.00022 0.00000 -0.00209 -0.00240 2.04603 A33 1.90682 -0.00107 0.00000 -0.00060 -0.00066 1.90616 A34 1.20154 0.00095 0.00000 0.00790 0.00794 1.20948 A35 1.86754 -0.00013 0.00000 0.00141 0.00139 1.86893 A36 1.82125 -0.00020 0.00000 0.01702 0.01712 1.83837 A37 1.71895 0.00109 0.00000 0.02083 0.02081 1.73976 A38 1.08921 0.00212 0.00000 0.02650 0.02654 1.11575 A39 0.86893 -0.00313 0.00000 -0.01208 -0.01219 0.85674 A40 0.84758 -0.00298 0.00000 -0.00948 -0.00955 0.83802 A41 0.76094 -0.00124 0.00000 -0.00581 -0.00589 0.75505 A42 0.75406 -0.00108 0.00000 -0.00528 -0.00534 0.74872 A43 0.86479 -0.00311 0.00000 -0.01136 -0.01145 0.85334 A44 1.09023 0.00169 0.00000 0.01887 0.01891 1.10914 A45 1.77027 0.00087 0.00000 0.01367 0.01367 1.78394 A46 1.86793 0.00157 0.00000 0.01778 0.01780 1.88574 A47 0.87406 -0.00322 0.00000 -0.01287 -0.01289 0.86118 A48 1.75065 0.00067 0.00000 0.01317 0.01319 1.76383 A49 1.14015 0.00184 0.00000 0.02084 0.02087 1.16101 A50 1.84505 0.00130 0.00000 0.01781 0.01794 1.86299 A51 1.79508 -0.00032 0.00000 0.01014 0.01010 1.80518 A52 1.88802 -0.00056 0.00000 0.01044 0.01051 1.89852 A53 2.04828 0.00016 0.00000 -0.00216 -0.00255 2.04573 A54 2.11466 0.00031 0.00000 -0.00117 -0.00194 2.11272 A55 2.11902 -0.00069 0.00000 0.00044 -0.00013 2.11890 A56 0.84152 -0.00330 0.00000 -0.01643 -0.01648 0.82505 A57 0.94461 -0.00493 0.00000 -0.01504 -0.01509 0.92952 A58 1.85196 -0.00124 0.00000 -0.00920 -0.00932 1.84263 A59 1.83603 -0.00433 0.00000 -0.02963 -0.02976 1.80626 A60 0.84504 -0.00354 0.00000 -0.01798 -0.01796 0.82708 A61 1.73203 -0.00245 0.00000 -0.02475 -0.02497 1.70707 A62 1.18188 0.00080 0.00000 0.00383 0.00377 1.18565 A63 1.71800 -0.00264 0.00000 -0.02876 -0.02898 1.68902 A64 1.79020 -0.00381 0.00000 -0.02254 -0.02265 1.76755 A65 1.88965 -0.00167 0.00000 -0.01222 -0.01227 1.87738 A66 2.06000 0.00080 0.00000 0.00152 0.00104 2.06104 A67 2.16143 -0.00197 0.00000 -0.00662 -0.00744 2.15399 A68 2.06006 0.00083 0.00000 0.00161 0.00110 2.06116 A69 0.85415 -0.00296 0.00000 -0.00911 -0.00923 0.84491 A70 0.87773 -0.00337 0.00000 -0.01232 -0.01235 0.86538 A71 1.79829 -0.00011 0.00000 0.01387 0.01382 1.81210 A72 1.90040 -0.00116 0.00000 0.00487 0.00495 1.90535 A73 0.75393 -0.00113 0.00000 -0.00511 -0.00520 0.74873 A74 1.81922 0.00212 0.00000 0.02421 0.02430 1.84352 A75 1.06298 0.00193 0.00000 0.02239 0.02243 1.08540 A76 1.84914 0.00016 0.00000 0.00649 0.00647 1.85560 A77 1.86457 0.00160 0.00000 0.02232 0.02245 1.88702 A78 1.68959 0.00092 0.00000 0.01772 0.01769 1.70728 A79 1.18878 0.00117 0.00000 0.01352 0.01357 1.20236 A80 2.11691 0.00061 0.00000 0.00036 -0.00063 2.11629 A81 2.11683 -0.00094 0.00000 -0.00130 -0.00184 2.11499 A82 2.04798 0.00009 0.00000 -0.00237 -0.00274 2.04524 D1 -3.13931 -0.00002 0.00000 0.00737 0.00737 -3.13195 D2 0.07108 0.00645 0.00000 0.07855 0.07851 0.14959 D3 2.04263 0.00041 0.00000 0.01251 0.01296 2.05559 D4 1.18520 0.00456 0.00000 0.03761 0.03741 1.22261 D5 -0.05235 -0.00492 0.00000 -0.05672 -0.05678 -0.10913 D6 -3.12514 0.00155 0.00000 0.01447 0.01436 -3.11078 D7 -1.15358 -0.00449 0.00000 -0.05158 -0.05119 -1.20478 D8 -2.01102 -0.00034 0.00000 -0.02647 -0.02674 -2.03776 D9 1.92303 -0.00274 0.00000 -0.02072 -0.02056 1.90248 D10 -1.14976 0.00372 0.00000 0.05047 0.05059 -1.09917 D11 0.82180 -0.00231 0.00000 -0.01558 -0.01497 0.80683 D12 -0.03564 0.00184 0.00000 0.00953 0.00948 -0.02615 D13 1.13751 -0.00178 0.00000 -0.01798 -0.01805 1.11946 D14 -1.93528 0.00468 0.00000 0.05320 0.05309 -1.88219 D15 0.03627 -0.00136 0.00000 -0.01284 -0.01246 0.02381 D16 -0.82117 0.00279 0.00000 0.01226 0.01199 -0.80918 D17 -2.55832 -0.00046 0.00000 0.00709 0.00692 -2.55139 D18 -1.45672 -0.00106 0.00000 -0.00244 -0.00254 -1.45926 D19 3.06064 0.00091 0.00000 0.00877 0.00856 3.06920 D20 -1.02643 -0.00118 0.00000 -0.01070 -0.01068 -1.03712 D21 1.51571 0.00009 0.00000 0.00139 0.00147 1.51718 D22 2.61731 -0.00051 0.00000 -0.00814 -0.00799 2.60931 D23 0.85148 0.00147 0.00000 0.00308 0.00310 0.85458 D24 3.04760 -0.00063 0.00000 -0.01640 -0.01614 3.03146 D25 -3.11757 0.00061 0.00000 0.00649 0.00637 -3.11121 D26 -2.01598 0.00001 0.00000 -0.00304 -0.00309 -2.01907 D27 2.50138 0.00198 0.00000 0.00817 0.00800 2.50938 D28 -1.58569 -0.00011 0.00000 -0.01131 -0.01124 -1.59693 D29 2.12948 -0.00028 0.00000 0.00681 0.00665 2.13613 D30 -3.05211 -0.00089 0.00000 -0.00271 -0.00281 -3.05492 D31 1.46525 0.00109 0.00000 0.00850 0.00828 1.47353 D32 -2.62182 -0.00100 0.00000 -0.01098 -0.01096 -2.63278 D33 -0.06998 -0.00618 0.00000 -0.07650 -0.07641 -0.14639 D34 3.12777 -0.00169 0.00000 -0.01218 -0.01203 3.11574 D35 1.21529 -0.00420 0.00000 -0.05559 -0.05566 1.15963 D36 1.99664 -0.00516 0.00000 -0.05710 -0.05702 1.93962 D37 3.14041 0.00028 0.00000 -0.00534 -0.00530 3.13511 D38 0.05497 0.00478 0.00000 0.05899 0.05909 0.11406 D39 -1.85751 0.00227 0.00000 0.01558 0.01546 -1.84206 D40 -1.07616 0.00131 0.00000 0.01407 0.01409 -1.06207 D41 -1.16927 -0.00409 0.00000 -0.03476 -0.03452 -1.20380 D42 2.02847 0.00041 0.00000 0.02957 0.02986 2.05834 D43 0.11599 -0.00211 0.00000 -0.01384 -0.01377 0.10222 D44 0.89734 -0.00307 0.00000 -0.01535 -0.01513 0.88221 D45 -2.03404 0.00002 0.00000 -0.00900 -0.00937 -2.04341 D46 1.16371 0.00452 0.00000 0.05532 0.05502 1.21873 D47 -0.74877 0.00200 0.00000 0.01191 0.01138 -0.73739 D48 0.03258 0.00105 0.00000 0.01040 0.01002 0.04260 D49 -2.51996 -0.00188 0.00000 -0.00696 -0.00687 -2.52683 D50 -1.51435 -0.00044 0.00000 -0.00301 -0.00284 -1.51719 D51 -3.13352 -0.00099 0.00000 -0.00956 -0.00941 3.14026 D52 -0.95501 -0.00126 0.00000 -0.00114 -0.00117 -0.95617 D53 1.60131 0.00012 0.00000 0.01027 0.01023 1.61155 D54 2.60692 0.00156 0.00000 0.01421 0.01426 2.62118 D55 0.98775 0.00102 0.00000 0.00766 0.00769 0.99544 D56 -3.11692 0.00074 0.00000 0.01609 0.01593 -3.10099 D57 -3.08260 -0.00083 0.00000 -0.00861 -0.00857 -3.09117 D58 -2.07699 0.00061 0.00000 -0.00467 -0.00454 -2.08154 D59 2.58702 0.00006 0.00000 -0.01122 -0.01111 2.57591 D60 -1.51765 -0.00021 0.00000 -0.00280 -0.00287 -1.52052 D61 2.12889 -0.00058 0.00000 -0.00371 -0.00364 2.12525 D62 3.13450 0.00086 0.00000 0.00024 0.00039 3.13489 D63 1.51532 0.00032 0.00000 -0.00632 -0.00618 1.50915 D64 -2.58935 0.00004 0.00000 0.00211 0.00206 -2.58728 D65 -1.58213 -0.00030 0.00000 -0.01144 -0.01141 -1.59354 D66 -2.59044 -0.00171 0.00000 -0.01449 -0.01448 -2.60492 D67 -1.05378 -0.00127 0.00000 -0.00583 -0.00589 -1.05966 D68 3.04302 -0.00071 0.00000 -0.01368 -0.01350 3.02952 D69 2.53785 0.00192 0.00000 0.00637 0.00623 2.54408 D70 1.52954 0.00051 0.00000 0.00332 0.00316 1.53270 D71 3.06620 0.00095 0.00000 0.01198 0.01175 3.07796 D72 0.87982 0.00151 0.00000 0.00414 0.00414 0.88396 D73 -2.04111 0.00045 0.00000 -0.00067 -0.00077 -2.04189 D74 -3.04943 -0.00096 0.00000 -0.00372 -0.00385 -3.05327 D75 -1.51276 -0.00052 0.00000 0.00494 0.00475 -1.50801 D76 2.58404 0.00004 0.00000 -0.00291 -0.00286 2.58118 D77 -3.11827 0.00070 0.00000 0.00695 0.00681 -3.11146 D78 2.15660 -0.00072 0.00000 0.00390 0.00373 2.16034 D79 -2.58992 -0.00028 0.00000 0.01256 0.01233 -2.57759 D80 1.50688 0.00029 0.00000 0.00472 0.00472 1.51160 D81 1.45941 0.00071 0.00000 0.00027 0.00034 1.45975 D82 2.55488 0.00049 0.00000 -0.00664 -0.00659 2.54829 D83 0.96205 0.00115 0.00000 0.01060 0.01060 0.97265 D84 -3.13083 -0.00091 0.00000 -0.00657 -0.00643 -3.13726 D85 -2.61952 0.00024 0.00000 0.00798 0.00783 -2.61169 D86 -1.52405 0.00001 0.00000 0.00107 0.00091 -1.52314 D87 -3.11688 0.00068 0.00000 0.01831 0.01809 -3.09879 D88 -0.92657 -0.00138 0.00000 0.00114 0.00107 -0.92550 D89 2.10964 -0.00054 0.00000 -0.00215 -0.00209 2.10755 D90 -3.07807 -0.00077 0.00000 -0.00906 -0.00901 -3.08709 D91 1.61228 -0.00010 0.00000 0.00818 0.00817 1.62045 D92 -2.48060 -0.00216 0.00000 -0.00898 -0.00885 -2.48945 D93 3.13521 0.00069 0.00000 0.00024 0.00036 3.13557 D94 -2.05250 0.00046 0.00000 -0.00667 -0.00657 -2.05907 D95 2.63785 0.00113 0.00000 0.01058 0.01061 2.64847 D96 -1.45503 -0.00093 0.00000 -0.00659 -0.00641 -1.46143 D97 -0.75285 0.00204 0.00000 0.01089 0.01051 -0.74234 D98 0.10684 -0.00205 0.00000 -0.01186 -0.01188 0.09496 D99 -1.96754 0.00239 0.00000 0.01915 0.01909 -1.94845 D100 1.11004 -0.00384 0.00000 -0.04635 -0.04633 1.06371 D101 0.03444 0.00125 0.00000 0.00970 0.00939 0.04383 D102 0.89413 -0.00284 0.00000 -0.01306 -0.01300 0.88113 D103 -1.18025 0.00160 0.00000 0.01795 0.01797 -1.16228 D104 1.89733 -0.00464 0.00000 -0.04755 -0.04745 1.84988 D105 -1.93404 -0.00080 0.00000 -0.02050 -0.02079 -1.95483 D106 -1.07435 -0.00489 0.00000 -0.04326 -0.04319 -1.11754 D107 3.13445 -0.00045 0.00000 -0.01225 -0.01222 3.12224 D108 -0.07115 -0.00668 0.00000 -0.07774 -0.07763 -0.14878 D109 1.26222 0.00406 0.00000 0.04397 0.04372 1.30594 D110 2.12191 -0.00003 0.00000 0.02121 0.02132 2.14323 D111 0.04753 0.00441 0.00000 0.05222 0.05229 0.09983 D112 3.12511 -0.00182 0.00000 -0.01327 -0.01312 3.11199 D113 -0.03103 0.00152 0.00000 0.00928 0.00928 -0.02175 D114 -0.81373 0.00225 0.00000 0.00917 0.00903 -0.80470 D115 1.09206 0.00495 0.00000 0.04885 0.04879 1.14085 D116 -2.10915 0.00013 0.00000 -0.01877 -0.01890 -2.12805 D117 0.82194 -0.00233 0.00000 -0.01322 -0.01276 0.80919 D118 0.03925 -0.00161 0.00000 -0.01333 -0.01301 0.02624 D119 1.94504 0.00109 0.00000 0.02636 0.02675 1.97179 D120 -1.25617 -0.00373 0.00000 -0.04127 -0.04094 -1.29712 D121 -1.04811 0.00342 0.00000 0.04180 0.04181 -1.00630 D122 -1.83080 0.00414 0.00000 0.04169 0.04156 -1.78925 D123 0.07498 0.00685 0.00000 0.08138 0.08132 0.15630 D124 -3.12623 0.00202 0.00000 0.01375 0.01362 -3.11260 D125 2.02947 -0.00281 0.00000 -0.02370 -0.02361 2.00585 D126 1.24677 -0.00209 0.00000 -0.02381 -0.02387 1.22291 D127 -3.13062 0.00062 0.00000 0.01588 0.01589 -3.11473 D128 -0.04865 -0.00421 0.00000 -0.05175 -0.05180 -0.10045 Item Value Threshold Converged? Maximum Force 0.015105 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 0.075083 0.001800 NO RMS Displacement 0.010985 0.001200 NO Predicted change in Energy=-1.502914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291127 0.321808 0.073382 2 1 0 1.190573 -0.745657 0.084963 3 1 0 0.390103 0.899005 0.107638 4 6 0 2.522903 0.915143 0.150651 5 1 0 2.563500 1.987661 0.143894 6 6 0 3.706858 0.231080 0.077164 7 1 0 3.723001 -0.841653 0.086262 8 1 0 4.649535 0.735164 0.118481 9 6 0 1.336738 0.435810 -2.137428 10 1 0 1.278620 -0.633580 -2.168361 11 1 0 0.413633 0.977342 -2.167171 12 6 0 2.545009 1.080166 -2.197055 13 1 0 2.546781 2.153620 -2.180612 14 6 0 3.751361 0.431102 -2.128476 15 1 0 3.810225 -0.637483 -2.165545 16 1 0 4.675250 0.973386 -2.152280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072253 0.000000 3 H 1.070595 1.829257 0.000000 4 C 1.369412 2.130182 2.133294 0.000000 5 H 2.097373 3.059319 2.431078 1.073308 0.000000 6 C 2.417437 2.699216 3.383477 1.369340 2.096974 7 H 2.695889 2.534247 3.760127 2.128548 3.058232 8 H 3.384050 3.762761 4.262595 2.134476 2.433297 9 C 2.214217 2.521160 2.480119 2.621460 3.019540 10 H 2.436870 2.257827 2.884172 3.053620 3.724023 11 H 2.493953 2.940147 2.276279 3.134515 3.314166 12 C 2.702260 3.221138 3.160387 2.353602 2.510764 13 H 3.164284 3.921471 3.385469 2.639921 2.330483 14 C 3.303464 3.583533 4.064135 2.633975 2.999593 15 H 3.504124 3.455295 4.384677 3.071255 3.712037 16 H 4.102489 4.483675 4.845126 3.152694 3.280344 6 7 8 9 10 6 C 0.000000 7 H 1.072893 0.000000 8 H 1.069788 1.829168 0.000000 9 C 3.250200 3.502993 4.019124 0.000000 10 H 3.418531 3.331909 4.297228 1.071414 0.000000 11 H 4.054538 4.397570 4.819307 1.070638 1.828462 12 C 2.691266 3.208519 3.147977 1.370645 2.131077 13 H 3.184257 3.936226 3.423364 2.101652 3.062167 14 C 2.215139 2.554560 2.438849 2.414644 2.692505 15 H 2.407245 2.262725 2.793809 2.696458 2.531610 16 H 2.541500 3.035163 2.283367 3.381548 3.757618 11 12 13 14 15 11 H 0.000000 12 C 2.134064 0.000000 13 H 2.436007 1.073581 0.000000 14 C 3.382352 1.371595 2.102570 0.000000 15 H 3.760918 2.133562 3.063785 1.070846 0.000000 16 H 4.261645 2.133386 2.433955 1.071545 1.828481 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 -1.652213 0.186534 0.152210 2 1 0 -1.780542 0.228686 1.215921 3 1 0 -2.381450 -0.361983 -0.407717 4 6 0 -0.675904 0.917930 -0.470019 5 1 0 -0.598837 0.844193 -1.538014 6 6 0 0.301726 1.609331 0.194282 7 1 0 0.269309 1.718141 1.261151 8 1 0 1.061166 2.150402 -0.330065 9 6 0 -0.320668 -1.580391 0.240086 10 1 0 -0.389834 -1.547572 1.308761 11 1 0 -1.031802 -2.190392 -0.278039 12 6 0 0.718382 -0.977565 -0.419949 13 1 0 0.750451 -1.055358 -1.490228 14 6 0 1.632579 -0.161450 0.196064 15 1 0 1.661915 -0.065275 1.262179 16 1 0 2.416217 0.312820 -0.359984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4794657 4.0891924 2.5261070 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 232.6659469716 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) = -231.565580853 A.U. after 15 cycles Convg = 0.6733D-08 -V/T = 2.0004 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 0.005988166 0.006133290 -0.018814644 2 1 -0.000170128 -0.000109618 0.007322189 3 1 0.000082252 -0.000302071 0.008645717 4 6 0.000147950 -0.014113463 0.077215318 5 1 -0.000035476 0.000400742 0.000962563 6 6 -0.003908725 0.008144076 -0.016595330 7 1 0.000250187 0.000134876 0.006079222 8 1 0.000228853 -0.000027308 0.010075650 9 6 0.003713997 0.004852350 0.018178255 10 1 0.000012137 -0.000195443 -0.010053457 11 1 0.000062598 -0.000201660 -0.008195718 12 6 0.000677174 -0.008141031 -0.075273602 13 1 0.000044180 0.000716596 -0.000589500 14 6 -0.006719493 0.003667646 0.018324516 15 1 -0.000040672 -0.000418069 -0.011161421 16 1 -0.000333000 -0.000540915 -0.006119759 ------------------------------------------------------------------- Cartesian Forces: Max 0.077215318 RMS 0.017103190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011486480 RMS 0.002170118 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 --- -0.03627 0.00334 0.00366 0.00579 0.00831 Eigenvalues --- 0.00881 0.01026 0.01043 0.01079 0.01125 Eigenvalues --- 0.01139 0.01196 0.01266 0.01305 0.01343 Eigenvalues --- 0.01369 0.01644 0.02203 0.02410 0.02631 Eigenvalues --- 0.04337 0.04562 0.04787 0.04826 0.04878 Eigenvalues --- 0.05319 0.05342 0.07782 0.19120 0.22944 Eigenvalues --- 0.23638 0.25833 0.27068 0.27252 0.27355 Eigenvalues --- 0.27842 0.28143 0.28511 0.29965 0.34045 Eigenvalues --- 0.35257 0.36131 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28370 -0.28001 -0.17584 -0.17169 0.16803 R6 R9 R24 R5 D115 1 0.15603 0.15544 -0.13939 0.13914 0.13746 RFO step: Lambda0=2.421543992D-06 Lambda=-2.40385175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01086476 RMS(Int)= 0.00032650 Iteration 2 RMS(Cart)= 0.00020262 RMS(Int)= 0.00024466 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00081 0.00000 0.00031 0.00031 2.02657 R2 2.02313 -0.00046 0.00000 0.00021 0.00021 2.02334 R3 2.58781 -0.00494 0.00000 -0.00189 -0.00166 2.58615 R4 4.18426 0.00186 0.00000 -0.00109 -0.00104 4.18322 R5 4.60502 0.00308 0.00000 0.03162 0.03168 4.63669 R6 4.71289 0.00331 0.00000 0.03429 0.03421 4.74710 R7 5.10653 0.00241 0.00000 0.04310 0.04294 5.14948 R8 4.76430 0.00193 0.00000 0.01104 0.01104 4.77534 R9 4.68674 0.00308 0.00000 0.03372 0.03370 4.72044 R10 2.02826 -0.00039 0.00000 0.00023 -0.00030 2.02795 R11 2.58768 -0.00521 0.00000 -0.00186 -0.00173 2.58595 R12 4.95384 0.00402 0.00000 0.06821 0.06809 5.02193 R13 4.44766 0.01149 0.00000 0.13670 0.13699 4.58465 R14 4.98873 0.00919 0.00000 0.11303 0.11340 5.10213 R15 4.97749 0.00291 0.00000 0.05588 0.05576 5.03325 R16 4.74466 0.00974 0.00000 0.13182 0.13208 4.87673 R17 2.02747 -0.00062 0.00000 0.00041 0.00041 2.02788 R18 2.02161 -0.00072 0.00000 0.00020 0.00023 2.02184 R19 5.08576 0.00319 0.00000 0.05291 0.05277 5.13852 R20 4.18601 0.00198 0.00000 -0.00355 -0.00350 4.18250 R21 4.54903 0.00367 0.00000 0.03798 0.03802 4.58706 R22 4.80274 0.00222 0.00000 0.01630 0.01625 4.81899 R23 4.82742 0.00151 0.00000 0.00181 0.00183 4.82925 R24 4.60876 0.00416 0.00000 0.04705 0.04698 4.65574 R25 2.02468 -0.00083 0.00000 0.00013 0.00005 2.02473 R26 2.02321 -0.00057 0.00000 0.00030 0.00029 2.02350 R27 2.59014 -0.00437 0.00000 -0.00189 -0.00188 2.58826 R28 2.02877 -0.00052 0.00000 0.00044 -0.00034 2.02843 R29 2.59194 -0.00490 0.00000 -0.00169 -0.00159 2.59035 R30 2.02361 -0.00104 0.00000 0.00005 0.00002 2.02363 R31 2.02493 -0.00034 0.00000 0.00033 0.00034 2.02527 A1 2.04593 -0.00008 0.00000 -0.00292 -0.00331 2.04262 A2 2.11190 -0.00016 0.00000 -0.00266 -0.00340 2.10850 A3 1.18008 0.00087 0.00000 0.00980 0.00986 1.18994 A4 1.81150 0.00014 0.00000 0.00384 0.00383 1.81532 A5 1.90919 -0.00027 0.00000 0.00218 0.00213 1.91133 A6 2.11955 -0.00018 0.00000 -0.00119 -0.00204 2.11750 A7 1.80954 0.00059 0.00000 0.01571 0.01569 1.82523 A8 1.14934 0.00138 0.00000 0.02290 0.02299 1.17234 A9 1.84014 0.00017 0.00000 0.01552 0.01567 1.85581 A10 1.79917 0.00194 0.00000 0.02843 0.02844 1.82761 A11 1.82688 0.00190 0.00000 0.02863 0.02880 1.85568 A12 0.75945 -0.00084 0.00000 -0.00632 -0.00641 0.75304 A13 0.84929 -0.00156 0.00000 -0.00848 -0.00862 0.84067 A14 0.84286 -0.00159 0.00000 -0.00766 -0.00774 0.83511 A15 2.05627 0.00003 0.00000 -0.00161 -0.00202 2.05425 A16 2.16306 -0.00068 0.00000 -0.00445 -0.00559 2.15748 A17 1.73308 -0.00233 0.00000 -0.03341 -0.03366 1.69942 A18 1.86614 -0.00318 0.00000 -0.03504 -0.03503 1.83111 A19 2.05573 0.00004 0.00000 -0.00191 -0.00233 2.05340 A20 1.76638 -0.00091 0.00000 -0.00177 -0.00187 1.76451 A21 1.07618 0.00065 0.00000 0.01403 0.01390 1.09009 A22 1.73204 -0.00070 0.00000 0.00082 0.00067 1.73271 A23 1.82662 -0.00262 0.00000 -0.02934 -0.02933 1.79728 A24 1.75092 -0.00211 0.00000 -0.03138 -0.03162 1.71929 A25 0.82180 -0.00204 0.00000 -0.01634 -0.01633 0.80547 A26 0.95476 -0.00290 0.00000 -0.01539 -0.01536 0.93939 A27 0.82014 -0.00202 0.00000 -0.01505 -0.01510 0.80504 A28 2.10835 -0.00031 0.00000 -0.00353 -0.00416 2.10419 A29 2.12283 -0.00008 0.00000 -0.00030 -0.00124 2.12159 A30 1.84146 0.00143 0.00000 0.02313 0.02310 1.86456 A31 1.80351 0.00157 0.00000 0.02592 0.02610 1.82961 A32 2.04603 -0.00001 0.00000 -0.00298 -0.00336 2.04267 A33 1.90616 -0.00056 0.00000 -0.00069 -0.00074 1.90541 A34 1.20948 0.00064 0.00000 0.00625 0.00634 1.21582 A35 1.86893 -0.00007 0.00000 0.00035 0.00035 1.86928 A36 1.83837 0.00043 0.00000 0.02087 0.02101 1.85938 A37 1.73976 0.00109 0.00000 0.02416 0.02414 1.76389 A38 1.11575 0.00177 0.00000 0.02919 0.02929 1.14504 A39 0.85674 -0.00182 0.00000 -0.01006 -0.01019 0.84655 A40 0.83802 -0.00167 0.00000 -0.00736 -0.00745 0.83057 A41 0.75505 -0.00078 0.00000 -0.00501 -0.00511 0.74994 A42 0.74872 -0.00068 0.00000 -0.00422 -0.00431 0.74442 A43 0.85334 -0.00178 0.00000 -0.00892 -0.00905 0.84429 A44 1.10914 0.00134 0.00000 0.01890 0.01899 1.12813 A45 1.78394 0.00082 0.00000 0.01662 0.01663 1.80057 A46 1.88574 0.00131 0.00000 0.01857 0.01855 1.90429 A47 0.86118 -0.00185 0.00000 -0.01080 -0.01086 0.85031 A48 1.76383 0.00068 0.00000 0.01418 0.01422 1.77805 A49 1.16101 0.00149 0.00000 0.02318 0.02325 1.18426 A50 1.86299 0.00123 0.00000 0.01917 0.01928 1.88226 A51 1.80518 0.00014 0.00000 0.01198 0.01196 1.81715 A52 1.89852 0.00011 0.00000 0.01384 0.01392 1.91245 A53 2.04573 -0.00005 0.00000 -0.00304 -0.00355 2.04218 A54 2.11272 -0.00002 0.00000 -0.00341 -0.00423 2.10850 A55 2.11890 -0.00034 0.00000 -0.00038 -0.00106 2.11783 A56 0.82505 -0.00200 0.00000 -0.01480 -0.01485 0.81020 A57 0.92952 -0.00270 0.00000 -0.01135 -0.01144 0.91808 A58 1.84263 -0.00087 0.00000 -0.00662 -0.00675 1.83588 A59 1.80626 -0.00293 0.00000 -0.02789 -0.02799 1.77827 A60 0.82708 -0.00215 0.00000 -0.01607 -0.01606 0.81101 A61 1.70707 -0.00198 0.00000 -0.02609 -0.02625 1.68081 A62 1.18565 0.00047 0.00000 0.00615 0.00605 1.19171 A63 1.68902 -0.00216 0.00000 -0.02909 -0.02926 1.65976 A64 1.76755 -0.00249 0.00000 -0.02148 -0.02158 1.74597 A65 1.87738 -0.00113 0.00000 -0.00934 -0.00942 1.86796 A66 2.06104 0.00030 0.00000 -0.00037 -0.00078 2.06027 A67 2.15399 -0.00119 0.00000 -0.00631 -0.00716 2.14683 A68 2.06116 0.00035 0.00000 -0.00016 -0.00058 2.06058 A69 0.84491 -0.00166 0.00000 -0.00685 -0.00700 0.83792 A70 0.86538 -0.00191 0.00000 -0.01051 -0.01058 0.85480 A71 1.81210 0.00032 0.00000 0.01524 0.01524 1.82734 A72 1.90535 -0.00037 0.00000 0.00819 0.00828 1.91362 A73 0.74873 -0.00070 0.00000 -0.00410 -0.00422 0.74451 A74 1.84352 0.00177 0.00000 0.02454 0.02460 1.86812 A75 1.08540 0.00153 0.00000 0.02230 0.02240 1.10781 A76 1.85560 0.00023 0.00000 0.00871 0.00870 1.86430 A77 1.88702 0.00149 0.00000 0.02264 0.02273 1.90975 A78 1.70728 0.00090 0.00000 0.01897 0.01897 1.72625 A79 1.20236 0.00094 0.00000 0.01559 0.01568 1.21804 A80 2.11629 0.00016 0.00000 -0.00270 -0.00371 2.11257 A81 2.11499 -0.00051 0.00000 -0.00150 -0.00213 2.11287 A82 2.04524 -0.00010 0.00000 -0.00327 -0.00376 2.04148 D1 -3.13195 0.00023 0.00000 0.01259 0.01257 -3.11938 D2 0.14959 0.00544 0.00000 0.08100 0.08084 0.23043 D3 2.05559 0.00069 0.00000 0.01354 0.01396 2.06955 D4 1.22261 0.00324 0.00000 0.03613 0.03594 1.25855 D5 -0.10913 -0.00404 0.00000 -0.05652 -0.05656 -0.16569 D6 -3.11078 0.00116 0.00000 0.01189 0.01171 -3.09906 D7 -1.20478 -0.00359 0.00000 -0.05557 -0.05517 -1.25994 D8 -2.03776 -0.00104 0.00000 -0.03298 -0.03318 -2.07094 D9 1.90248 -0.00186 0.00000 -0.01454 -0.01434 1.88813 D10 -1.09917 0.00335 0.00000 0.05388 0.05393 -1.04524 D11 0.80683 -0.00140 0.00000 -0.01358 -0.01295 0.79388 D12 -0.02615 0.00115 0.00000 0.00900 0.00903 -0.01712 D13 1.11946 -0.00138 0.00000 -0.01380 -0.01386 1.10560 D14 -1.88219 0.00382 0.00000 0.05461 0.05441 -1.82778 D15 0.02381 -0.00093 0.00000 -0.01285 -0.01247 0.01134 D16 -0.80918 0.00162 0.00000 0.00974 0.00952 -0.79966 D17 -2.55139 -0.00006 0.00000 0.00794 0.00780 -2.54359 D18 -1.45926 -0.00059 0.00000 -0.00193 -0.00203 -1.46129 D19 3.06920 0.00061 0.00000 0.00677 0.00663 3.07583 D20 -1.03712 -0.00090 0.00000 -0.01072 -0.01073 -1.04785 D21 1.51718 0.00009 0.00000 0.00013 0.00023 1.51741 D22 2.60931 -0.00044 0.00000 -0.00974 -0.00960 2.59971 D23 0.85458 0.00076 0.00000 -0.00104 -0.00094 0.85365 D24 3.03146 -0.00075 0.00000 -0.01853 -0.01830 3.01315 D25 -3.11121 0.00042 0.00000 0.00622 0.00610 -3.10511 D26 -2.01907 -0.00012 0.00000 -0.00364 -0.00374 -2.02281 D27 2.50938 0.00108 0.00000 0.00505 0.00493 2.51431 D28 -1.59693 -0.00042 0.00000 -0.01243 -0.01244 -1.60937 D29 2.13613 0.00003 0.00000 0.00709 0.00696 2.14309 D30 -3.05492 -0.00051 0.00000 -0.00277 -0.00287 -3.05779 D31 1.47353 0.00069 0.00000 0.00592 0.00579 1.47933 D32 -2.63278 -0.00081 0.00000 -0.01156 -0.01157 -2.64435 D33 -0.14639 -0.00520 0.00000 -0.07822 -0.07802 -0.22441 D34 3.11574 -0.00122 0.00000 -0.00966 -0.00946 3.10629 D35 1.15963 -0.00371 0.00000 -0.05879 -0.05878 1.10085 D36 1.93962 -0.00419 0.00000 -0.05868 -0.05850 1.88112 D37 3.13511 0.00000 0.00000 -0.00985 -0.00981 3.12530 D38 0.11406 0.00398 0.00000 0.05871 0.05876 0.17282 D39 -1.84206 0.00149 0.00000 0.00958 0.00944 -1.83262 D40 -1.06207 0.00101 0.00000 0.00969 0.00972 -1.05235 D41 -1.20380 -0.00285 0.00000 -0.03257 -0.03238 -1.23618 D42 2.05834 0.00113 0.00000 0.03599 0.03618 2.09452 D43 0.10222 -0.00136 0.00000 -0.01314 -0.01314 0.08908 D44 0.88221 -0.00184 0.00000 -0.01302 -0.01286 0.86935 D45 -2.04341 -0.00032 0.00000 -0.00948 -0.00984 -2.05325 D46 1.21873 0.00366 0.00000 0.05908 0.05873 1.27746 D47 -0.73739 0.00117 0.00000 0.00995 0.00941 -0.72798 D48 0.04260 0.00069 0.00000 0.01006 0.00968 0.05228 D49 -2.52683 -0.00102 0.00000 -0.00390 -0.00386 -2.53069 D50 -1.51719 -0.00024 0.00000 -0.00038 -0.00029 -1.51748 D51 3.14026 -0.00068 0.00000 -0.00705 -0.00697 3.13328 D52 -0.95617 -0.00060 0.00000 0.00376 0.00367 -0.95251 D53 1.61155 0.00039 0.00000 0.01088 0.01093 1.62247 D54 2.62118 0.00118 0.00000 0.01440 0.01450 2.63568 D55 0.99544 0.00074 0.00000 0.00773 0.00782 1.00326 D56 -3.10099 0.00081 0.00000 0.01854 0.01846 -3.08253 D57 -3.09117 -0.00062 0.00000 -0.00963 -0.00958 -3.10075 D58 -2.08154 0.00017 0.00000 -0.00610 -0.00600 -2.08754 D59 2.57591 -0.00027 0.00000 -0.01277 -0.01269 2.56322 D60 -1.52052 -0.00019 0.00000 -0.00197 -0.00205 -1.52257 D61 2.12525 -0.00034 0.00000 -0.00376 -0.00365 2.12160 D62 3.13489 0.00044 0.00000 -0.00023 -0.00008 3.13481 D63 1.50915 0.00000 0.00000 -0.00690 -0.00676 1.50239 D64 -2.58728 0.00008 0.00000 0.00390 0.00388 -2.58340 D65 -1.59354 -0.00052 0.00000 -0.01202 -0.01208 -1.60562 D66 -2.60492 -0.00125 0.00000 -0.01471 -0.01476 -2.61968 D67 -1.05966 -0.00084 0.00000 -0.00517 -0.00527 -1.06494 D68 3.02952 -0.00071 0.00000 -0.01501 -0.01491 3.01461 D69 2.54408 0.00102 0.00000 0.00309 0.00300 2.54708 D70 1.53270 0.00028 0.00000 0.00040 0.00032 1.53302 D71 3.07796 0.00070 0.00000 0.00994 0.00980 3.08776 D72 0.88396 0.00083 0.00000 0.00010 0.00016 0.88412 D73 -2.04189 0.00017 0.00000 -0.00079 -0.00092 -2.04281 D74 -3.05327 -0.00056 0.00000 -0.00348 -0.00360 -3.05687 D75 -1.50801 -0.00014 0.00000 0.00606 0.00588 -1.50213 D76 2.58118 -0.00002 0.00000 -0.00378 -0.00376 2.57742 D77 -3.11146 0.00046 0.00000 0.00722 0.00707 -3.10439 D78 2.16034 -0.00027 0.00000 0.00453 0.00439 2.16473 D79 -2.57759 0.00015 0.00000 0.01406 0.01388 -2.56372 D80 1.51160 0.00027 0.00000 0.00423 0.00424 1.51583 D81 1.45975 0.00036 0.00000 0.00059 0.00067 1.46041 D82 2.54829 0.00007 0.00000 -0.00707 -0.00704 2.54125 D83 0.97265 0.00092 0.00000 0.01214 0.01215 0.98480 D84 -3.13726 -0.00055 0.00000 -0.00378 -0.00371 -3.14096 D85 -2.61169 0.00029 0.00000 0.00988 0.00976 -2.60193 D86 -1.52314 0.00000 0.00000 0.00223 0.00205 -1.52109 D87 -3.09879 0.00085 0.00000 0.02144 0.02125 -3.07754 D88 -0.92550 -0.00063 0.00000 0.00552 0.00538 -0.92012 D89 2.10755 -0.00031 0.00000 -0.00184 -0.00174 2.10581 D90 -3.08709 -0.00060 0.00000 -0.00950 -0.00945 -3.09653 D91 1.62045 0.00025 0.00000 0.00971 0.00975 1.63020 D92 -2.48945 -0.00122 0.00000 -0.00620 -0.00611 -2.49556 D93 3.13557 0.00034 0.00000 -0.00021 -0.00010 3.13547 D94 -2.05907 0.00004 0.00000 -0.00787 -0.00780 -2.06688 D95 2.64847 0.00089 0.00000 0.01134 0.01139 2.65986 D96 -1.46143 -0.00058 0.00000 -0.00458 -0.00447 -1.46590 D97 -0.74234 0.00117 0.00000 0.00821 0.00783 -0.73451 D98 0.09496 -0.00132 0.00000 -0.01207 -0.01213 0.08282 D99 -1.94845 0.00168 0.00000 0.01475 0.01465 -1.93380 D100 1.06371 -0.00326 0.00000 -0.04816 -0.04813 1.01558 D101 0.04383 0.00078 0.00000 0.00867 0.00837 0.05220 D102 0.88113 -0.00171 0.00000 -0.01160 -0.01159 0.86953 D103 -1.16228 0.00129 0.00000 0.01521 0.01519 -1.14709 D104 1.84988 -0.00365 0.00000 -0.04770 -0.04759 1.80229 D105 -1.95483 -0.00108 0.00000 -0.02323 -0.02345 -1.97828 D106 -1.11754 -0.00357 0.00000 -0.04350 -0.04342 -1.16096 D107 3.12224 -0.00057 0.00000 -0.01669 -0.01663 3.10561 D108 -0.14878 -0.00551 0.00000 -0.07959 -0.07941 -0.22820 D109 1.30594 0.00316 0.00000 0.04637 0.04613 1.35207 D110 2.14323 0.00067 0.00000 0.02610 0.02617 2.16940 D111 0.09983 0.00367 0.00000 0.05291 0.05295 0.15278 D112 3.11199 -0.00127 0.00000 -0.00999 -0.00983 3.10216 D113 -0.02175 0.00097 0.00000 0.00916 0.00923 -0.01252 D114 -0.80470 0.00129 0.00000 0.00747 0.00740 -0.79730 D115 1.14085 0.00373 0.00000 0.04841 0.04831 1.18916 D116 -2.12805 -0.00053 0.00000 -0.02295 -0.02304 -2.15109 D117 0.80919 -0.00138 0.00000 -0.01076 -0.01031 0.79887 D118 0.02624 -0.00107 0.00000 -0.01245 -0.01214 0.01410 D119 1.97179 0.00137 0.00000 0.02849 0.02877 2.00056 D120 -1.29712 -0.00289 0.00000 -0.04287 -0.04258 -1.33969 D121 -1.00630 0.00293 0.00000 0.04385 0.04385 -0.96245 D122 -1.78925 0.00325 0.00000 0.04216 0.04202 -1.74723 D123 0.15630 0.00569 0.00000 0.08309 0.08293 0.23923 D124 -3.11260 0.00143 0.00000 0.01173 0.01159 -3.10102 D125 2.00585 -0.00201 0.00000 -0.01908 -0.01895 1.98690 D126 1.22291 -0.00169 0.00000 -0.02077 -0.02078 1.20213 D127 -3.11473 0.00074 0.00000 0.02017 0.02013 -3.09460 D128 -0.10045 -0.00352 0.00000 -0.05120 -0.05122 -0.15166 Item Value Threshold Converged? Maximum Force 0.011486 0.000450 NO RMS Force 0.002170 0.000300 NO Maximum Displacement 0.076426 0.001800 NO RMS Displacement 0.010903 0.001200 NO Predicted change in Energy=-1.169369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296067 0.323899 0.071375 2 1 0 1.196360 -0.743686 0.091288 3 1 0 0.394038 0.898041 0.127202 4 6 0 2.524442 0.915474 0.189755 5 1 0 2.564264 1.987868 0.184337 6 6 0 3.706689 0.235497 0.077897 7 1 0 3.722608 -0.837386 0.093115 8 1 0 4.649496 0.736867 0.144606 9 6 0 1.337514 0.435855 -2.139071 10 1 0 1.280276 -0.632939 -2.187944 11 1 0 0.413726 0.975066 -2.188690 12 6 0 2.543459 1.078683 -2.230767 13 1 0 2.546122 2.151884 -2.210338 14 6 0 3.745830 0.428749 -2.126588 15 1 0 3.803198 -0.639005 -2.184412 16 1 0 4.671128 0.968050 -2.166257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072416 0.000000 3 H 1.070707 1.827643 0.000000 4 C 1.368532 2.127513 2.131394 0.000000 5 H 2.095203 3.056339 2.429170 1.073147 0.000000 6 C 2.412250 2.694574 3.378617 1.368425 2.094581 7 H 2.690196 2.527986 3.753964 2.125431 3.054855 8 H 3.379555 3.757530 4.258545 2.133025 2.432031 9 C 2.213667 2.527003 2.497950 2.657492 3.051538 10 H 2.453632 2.283464 2.913626 3.098223 3.760980 11 H 2.512058 2.960561 2.317256 3.180514 3.358845 12 C 2.724985 3.244634 3.195725 2.426093 2.580655 13 H 3.179682 3.937470 3.415799 2.699931 2.400354 14 C 3.292927 3.576782 4.066240 2.663481 3.027759 15 H 3.507343 3.461989 4.396412 3.112601 3.747851 16 H 4.100361 4.483365 4.853695 3.187761 3.317258 6 7 8 9 10 6 C 0.000000 7 H 1.073109 0.000000 8 H 1.069910 1.827579 0.000000 9 C 3.250858 3.506062 4.034230 0.000000 10 H 3.431573 3.348136 4.320741 1.071441 0.000000 11 H 4.065462 4.409117 4.841772 1.070791 1.826633 12 C 2.719190 3.234523 3.192903 1.369650 2.127702 13 H 3.202417 3.952942 3.460089 2.100135 3.059102 14 C 2.213285 2.555527 2.463710 2.408358 2.685126 15 H 2.427366 2.287570 2.834354 2.690163 2.522932 16 H 2.550099 3.043691 2.322499 3.375937 3.749868 11 12 13 14 15 11 H 0.000000 12 C 2.132667 0.000000 13 H 2.435669 1.073399 0.000000 14 C 3.377163 1.370752 2.101311 0.000000 15 H 3.754166 2.130620 3.061041 1.070856 0.000000 16 H 4.257467 2.131519 2.432911 1.071726 1.826543 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 -1.492051 -0.720173 0.156444 2 1 0 -1.625192 -0.751382 1.220106 3 1 0 -1.839688 -1.564647 -0.402506 4 6 0 -1.098775 0.432777 -0.467190 5 1 0 -1.001104 0.413608 -1.535710 6 6 0 -0.602119 1.521560 0.196490 7 1 0 -0.688021 1.596071 1.263557 8 1 0 -0.274513 2.395121 -0.327221 9 6 0 0.575041 -1.508445 0.234421 10 1 0 0.521300 -1.525770 1.304373 11 1 0 0.314206 -2.410496 -0.280227 12 6 0 1.157843 -0.456904 -0.421737 13 1 0 1.217770 -0.500964 -1.492556 14 6 0 1.464494 0.729266 0.193021 15 1 0 1.462004 0.814814 1.260452 16 1 0 1.886638 1.545168 -0.358969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4936897 4.0130370 2.5003028 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 231.9577742240 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) = -231.577290870 A.U. after 15 cycles Convg = 0.2359D-08 -V/T = 2.0006 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 0.003245298 0.005316556 -0.016734227 2 1 -0.000351269 -0.000220837 0.005589278 3 1 -0.000090217 -0.000379461 0.007332137 4 6 -0.000153358 -0.011076707 0.058990338 5 1 -0.000027421 0.000964257 0.002163326 6 6 -0.001345273 0.006713084 -0.015385673 7 1 0.000493230 0.000046921 0.004562387 8 1 0.000334529 -0.000091631 0.008549652 9 6 0.001169349 0.003848063 0.016246491 10 1 -0.000226484 -0.000425800 -0.007938172 11 1 -0.000078074 -0.000232764 -0.006868504 12 6 0.000424764 -0.007097610 -0.057482531 13 1 0.000058118 0.001103501 -0.001373224 14 6 -0.003398173 0.002794881 0.016408145 15 1 0.000118983 -0.000643212 -0.008877559 16 1 -0.000174003 -0.000619241 -0.005181865 ------------------------------------------------------------------- Cartesian Forces: Max 0.058990338 RMS 0.013333712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008619996 RMS 0.001622867 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 --- -0.03619 0.00334 0.00368 0.00574 0.00871 Eigenvalues --- 0.00889 0.01025 0.01042 0.01079 0.01124 Eigenvalues --- 0.01138 0.01195 0.01265 0.01303 0.01358 Eigenvalues --- 0.01368 0.01638 0.02198 0.02302 0.02621 Eigenvalues --- 0.04317 0.04547 0.04776 0.04812 0.04863 Eigenvalues --- 0.05288 0.05310 0.07709 0.19076 0.22914 Eigenvalues --- 0.23597 0.25803 0.27056 0.27238 0.27347 Eigenvalues --- 0.27832 0.28131 0.28478 0.29864 0.34011 Eigenvalues --- 0.35225 0.36074 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28522 -0.28146 -0.17620 -0.17268 0.16837 R6 R9 R24 R5 D34 1 0.15719 0.15658 -0.14041 0.13957 0.13619 RFO step: Lambda0=3.519806953D-07 Lambda=-1.80776424D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.01108807 RMS(Int)= 0.00034464 Iteration 2 RMS(Cart)= 0.00020436 RMS(Int)= 0.00025290 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02657 -0.00037 0.00000 0.00078 0.00079 2.02736 R2 2.02334 -0.00017 0.00000 0.00079 0.00085 2.02419 R3 2.58615 -0.00239 0.00000 0.00183 0.00212 2.58827 R4 4.18322 0.00092 0.00000 -0.00996 -0.00996 4.17326 R5 4.63669 0.00221 0.00000 0.02366 0.02373 4.66043 R6 4.74710 0.00240 0.00000 0.03024 0.03014 4.77725 R7 5.14948 0.00220 0.00000 0.03761 0.03739 5.18686 R8 4.77534 0.00117 0.00000 0.00006 0.00007 4.77542 R9 4.72044 0.00228 0.00000 0.03169 0.03165 4.75209 R10 2.02795 0.00003 0.00000 0.00090 0.00044 2.02839 R11 2.58595 -0.00249 0.00000 0.00163 0.00183 2.58778 R12 5.02193 0.00351 0.00000 0.06394 0.06379 5.08573 R13 4.58465 0.00862 0.00000 0.13164 0.13198 4.71663 R14 5.10213 0.00723 0.00000 0.11598 0.11638 5.21851 R15 5.03325 0.00276 0.00000 0.05431 0.05418 5.08743 R16 4.87673 0.00783 0.00000 0.14081 0.14106 5.01779 R17 2.02788 -0.00029 0.00000 0.00073 0.00075 2.02864 R18 2.02184 -0.00030 0.00000 0.00098 0.00107 2.02291 R19 5.13852 0.00279 0.00000 0.04603 0.04583 5.18436 R20 4.18250 0.00098 0.00000 -0.01064 -0.01064 4.17186 R21 4.58706 0.00265 0.00000 0.03116 0.03124 4.61830 R22 4.81899 0.00152 0.00000 0.01371 0.01364 4.83263 R23 4.82925 0.00080 0.00000 -0.00868 -0.00869 4.82055 R24 4.65574 0.00310 0.00000 0.04526 0.04518 4.70092 R25 2.02473 -0.00032 0.00000 0.00083 0.00074 2.02547 R26 2.02350 -0.00025 0.00000 0.00084 0.00089 2.02439 R27 2.58826 -0.00200 0.00000 0.00165 0.00170 2.58996 R28 2.02843 0.00003 0.00000 0.00098 0.00019 2.02862 R29 2.59035 -0.00228 0.00000 0.00146 0.00156 2.59191 R30 2.02363 -0.00043 0.00000 0.00088 0.00082 2.02444 R31 2.02527 -0.00015 0.00000 0.00063 0.00067 2.02594 A1 2.04262 -0.00019 0.00000 -0.00426 -0.00470 2.03792 A2 2.10850 -0.00024 0.00000 -0.00422 -0.00494 2.10356 A3 1.18994 0.00059 0.00000 0.00712 0.00723 1.19717 A4 1.81532 0.00011 0.00000 0.00253 0.00252 1.81784 A5 1.91133 -0.00011 0.00000 0.00077 0.00073 1.91206 A6 2.11750 -0.00013 0.00000 -0.00270 -0.00372 2.11378 A7 1.82523 0.00061 0.00000 0.01875 0.01873 1.84397 A8 1.17234 0.00117 0.00000 0.02588 0.02601 1.19835 A9 1.85581 0.00048 0.00000 0.01985 0.02003 1.87584 A10 1.82761 0.00160 0.00000 0.02987 0.02986 1.85747 A11 1.85568 0.00162 0.00000 0.02991 0.03008 1.88576 A12 0.75304 -0.00054 0.00000 -0.00530 -0.00542 0.74762 A13 0.84067 -0.00092 0.00000 -0.00679 -0.00694 0.83373 A14 0.83511 -0.00090 0.00000 -0.00616 -0.00626 0.82885 A15 2.05425 -0.00010 0.00000 -0.00238 -0.00262 2.05163 A16 2.15748 -0.00048 0.00000 -0.00595 -0.00714 2.15034 A17 1.69942 -0.00188 0.00000 -0.03470 -0.03493 1.66448 A18 1.83111 -0.00228 0.00000 -0.03473 -0.03471 1.79640 A19 2.05340 -0.00011 0.00000 -0.00269 -0.00296 2.05044 A20 1.76451 -0.00046 0.00000 0.00420 0.00409 1.76859 A21 1.09009 0.00059 0.00000 0.02042 0.02027 1.11036 A22 1.73271 -0.00031 0.00000 0.00662 0.00647 1.73918 A23 1.79728 -0.00188 0.00000 -0.02921 -0.02921 1.76808 A24 1.71929 -0.00173 0.00000 -0.03328 -0.03350 1.68580 A25 0.80547 -0.00128 0.00000 -0.01532 -0.01532 0.79015 A26 0.93939 -0.00168 0.00000 -0.01300 -0.01300 0.92639 A27 0.80504 -0.00126 0.00000 -0.01443 -0.01447 0.79056 A28 2.10419 -0.00032 0.00000 -0.00442 -0.00503 2.09916 A29 2.12159 -0.00007 0.00000 -0.00233 -0.00341 2.11818 A30 1.86456 0.00122 0.00000 0.02473 0.02467 1.88923 A31 1.82961 0.00139 0.00000 0.02791 0.02812 1.85773 A32 2.04267 -0.00014 0.00000 -0.00427 -0.00468 2.03799 A33 1.90541 -0.00033 0.00000 -0.00232 -0.00237 1.90304 A34 1.21582 0.00041 0.00000 0.00309 0.00320 1.21902 A35 1.86928 -0.00007 0.00000 -0.00210 -0.00210 1.86718 A36 1.85938 0.00070 0.00000 0.02426 0.02445 1.88382 A37 1.76389 0.00102 0.00000 0.02682 0.02680 1.79070 A38 1.14504 0.00149 0.00000 0.03165 0.03179 1.17683 A39 0.84655 -0.00109 0.00000 -0.00840 -0.00856 0.83799 A40 0.83057 -0.00095 0.00000 -0.00590 -0.00600 0.82457 A41 0.74994 -0.00049 0.00000 -0.00434 -0.00446 0.74548 A42 0.74442 -0.00043 0.00000 -0.00323 -0.00334 0.74108 A43 0.84429 -0.00107 0.00000 -0.00715 -0.00730 0.83699 A44 1.12813 0.00104 0.00000 0.01763 0.01776 1.14590 A45 1.80057 0.00076 0.00000 0.01930 0.01932 1.81989 A46 1.90429 0.00103 0.00000 0.01905 0.01900 1.92329 A47 0.85031 -0.00111 0.00000 -0.00950 -0.00959 0.84072 A48 1.77805 0.00061 0.00000 0.01382 0.01387 1.79192 A49 1.18426 0.00123 0.00000 0.02525 0.02537 1.20963 A50 1.88226 0.00106 0.00000 0.02019 0.02028 1.90254 A51 1.81715 0.00029 0.00000 0.01250 0.01249 1.82963 A52 1.91245 0.00039 0.00000 0.01645 0.01656 1.92901 A53 2.04218 -0.00016 0.00000 -0.00431 -0.00490 2.03728 A54 2.10850 -0.00020 0.00000 -0.00526 -0.00608 2.10241 A55 2.11783 -0.00019 0.00000 -0.00170 -0.00247 2.11536 A56 0.81020 -0.00127 0.00000 -0.01406 -0.01411 0.79608 A57 0.91808 -0.00154 0.00000 -0.00895 -0.00905 0.90903 A58 1.83588 -0.00057 0.00000 -0.00346 -0.00360 1.83228 A59 1.77827 -0.00202 0.00000 -0.02599 -0.02608 1.75219 A60 0.81101 -0.00136 0.00000 -0.01509 -0.01510 0.79592 A61 1.68081 -0.00157 0.00000 -0.02719 -0.02731 1.65350 A62 1.19171 0.00034 0.00000 0.00967 0.00955 1.20126 A63 1.65976 -0.00170 0.00000 -0.02886 -0.02900 1.63076 A64 1.74597 -0.00168 0.00000 -0.02050 -0.02058 1.72538 A65 1.86796 -0.00074 0.00000 -0.00602 -0.00612 1.86184 A66 2.06027 0.00005 0.00000 -0.00188 -0.00220 2.05807 A67 2.14683 -0.00075 0.00000 -0.00607 -0.00690 2.13992 A68 2.06058 0.00009 0.00000 -0.00151 -0.00182 2.05876 A69 0.83792 -0.00097 0.00000 -0.00536 -0.00552 0.83240 A70 0.85480 -0.00113 0.00000 -0.00960 -0.00969 0.84512 A71 1.82734 0.00044 0.00000 0.01516 0.01517 1.84251 A72 1.91362 0.00004 0.00000 0.01094 0.01104 1.92466 A73 0.74451 -0.00045 0.00000 -0.00317 -0.00331 0.74120 A74 1.86812 0.00139 0.00000 0.02423 0.02425 1.89237 A75 1.10781 0.00120 0.00000 0.02086 0.02101 1.12882 A76 1.86430 0.00029 0.00000 0.01090 0.01089 1.87519 A77 1.90975 0.00125 0.00000 0.02219 0.02226 1.93201 A78 1.72625 0.00080 0.00000 0.01877 0.01878 1.74503 A79 1.21804 0.00079 0.00000 0.01765 0.01779 1.23583 A80 2.11257 -0.00010 0.00000 -0.00515 -0.00611 2.10646 A81 2.11287 -0.00029 0.00000 -0.00216 -0.00285 2.11002 A82 2.04148 -0.00019 0.00000 -0.00456 -0.00510 2.03638 D1 -3.11938 0.00041 0.00000 0.01800 0.01795 -3.10143 D2 0.23043 0.00438 0.00000 0.08105 0.08080 0.31123 D3 2.06955 0.00072 0.00000 0.01268 0.01306 2.08261 D4 1.25855 0.00232 0.00000 0.03354 0.03336 1.29191 D5 -0.16569 -0.00318 0.00000 -0.05394 -0.05394 -0.21962 D6 -3.09906 0.00080 0.00000 0.00911 0.00891 -3.09015 D7 -1.25994 -0.00287 0.00000 -0.05926 -0.05883 -1.31877 D8 -2.07094 -0.00127 0.00000 -0.03840 -0.03853 -2.10947 D9 1.88813 -0.00113 0.00000 -0.00616 -0.00593 1.88220 D10 -1.04524 0.00285 0.00000 0.05689 0.05692 -0.98833 D11 0.79388 -0.00082 0.00000 -0.01148 -0.01082 0.78306 D12 -0.01712 0.00078 0.00000 0.00938 0.00948 -0.00764 D13 1.10560 -0.00093 0.00000 -0.00747 -0.00751 1.09809 D14 -1.82778 0.00304 0.00000 0.05558 0.05534 -1.77244 D15 0.01134 -0.00062 0.00000 -0.01279 -0.01240 -0.00106 D16 -0.79966 0.00098 0.00000 0.00807 0.00790 -0.79175 D17 -2.54359 0.00009 0.00000 0.00784 0.00774 -2.53585 D18 -1.46129 -0.00036 0.00000 -0.00262 -0.00272 -1.46401 D19 3.07583 0.00039 0.00000 0.00375 0.00367 3.07950 D20 -1.04785 -0.00071 0.00000 -0.01158 -0.01162 -1.05947 D21 1.51741 0.00007 0.00000 -0.00066 -0.00051 1.51690 D22 2.59971 -0.00038 0.00000 -0.01111 -0.01098 2.58873 D23 0.85365 0.00037 0.00000 -0.00475 -0.00458 0.84906 D24 3.01315 -0.00073 0.00000 -0.02008 -0.01988 2.99328 D25 -3.10511 0.00028 0.00000 0.00606 0.00595 -3.09916 D26 -2.02281 -0.00016 0.00000 -0.00439 -0.00452 -2.02733 D27 2.51431 0.00058 0.00000 0.00197 0.00188 2.51619 D28 -1.60937 -0.00051 0.00000 -0.01336 -0.01342 -1.62278 D29 2.14309 0.00013 0.00000 0.00706 0.00697 2.15006 D30 -3.05779 -0.00032 0.00000 -0.00340 -0.00350 -3.06129 D31 1.47933 0.00042 0.00000 0.00296 0.00290 1.48223 D32 -2.64435 -0.00067 0.00000 -0.01237 -0.01239 -2.65674 D33 -0.22441 -0.00419 0.00000 -0.07768 -0.07742 -0.30183 D34 3.10629 -0.00080 0.00000 -0.00724 -0.00702 3.09926 D35 1.10085 -0.00312 0.00000 -0.06160 -0.06156 1.03929 D36 1.88112 -0.00332 0.00000 -0.05986 -0.05962 1.82149 D37 3.12530 -0.00022 0.00000 -0.01470 -0.01465 3.11065 D38 0.17282 0.00317 0.00000 0.05574 0.05575 0.22856 D39 -1.83262 0.00086 0.00000 0.00138 0.00120 -1.83142 D40 -1.05235 0.00065 0.00000 0.00313 0.00314 -1.04921 D41 -1.23618 -0.00203 0.00000 -0.02955 -0.02940 -1.26559 D42 2.09452 0.00136 0.00000 0.04088 0.04099 2.13551 D43 0.08908 -0.00095 0.00000 -0.01347 -0.01355 0.07553 D44 0.86935 -0.00116 0.00000 -0.01173 -0.01161 0.85774 D45 -2.05325 -0.00043 0.00000 -0.00831 -0.00866 -2.06191 D46 1.27746 0.00296 0.00000 0.06213 0.06173 1.33919 D47 -0.72798 0.00064 0.00000 0.00777 0.00719 -0.72079 D48 0.05228 0.00044 0.00000 0.00951 0.00913 0.06141 D49 -2.53069 -0.00054 0.00000 -0.00065 -0.00063 -2.53132 D50 -1.51748 -0.00008 0.00000 0.00295 0.00299 -1.51449 D51 3.13328 -0.00042 0.00000 -0.00296 -0.00294 3.13034 D52 -0.95251 -0.00022 0.00000 0.00896 0.00884 -0.94367 D53 1.62247 0.00046 0.00000 0.01161 0.01173 1.63421 D54 2.63568 0.00092 0.00000 0.01521 0.01536 2.65104 D55 1.00326 0.00058 0.00000 0.00930 0.00943 1.01269 D56 -3.08253 0.00079 0.00000 0.02122 0.02121 -3.06132 D57 -3.10075 -0.00047 0.00000 -0.01078 -0.01072 -3.11147 D58 -2.08754 -0.00001 0.00000 -0.00718 -0.00710 -2.09464 D59 2.56322 -0.00035 0.00000 -0.01309 -0.01303 2.55019 D60 -1.52257 -0.00014 0.00000 -0.00117 -0.00125 -1.52381 D61 2.12160 -0.00022 0.00000 -0.00390 -0.00378 2.11782 D62 3.13481 0.00023 0.00000 -0.00031 -0.00016 3.13466 D63 1.50239 -0.00011 0.00000 -0.00621 -0.00608 1.49630 D64 -2.58340 0.00010 0.00000 0.00571 0.00570 -2.57770 D65 -1.60562 -0.00055 0.00000 -0.01266 -0.01280 -1.61841 D66 -2.61968 -0.00096 0.00000 -0.01562 -0.01571 -2.63539 D67 -1.06494 -0.00058 0.00000 -0.00611 -0.00625 -1.07119 D68 3.01461 -0.00065 0.00000 -0.01663 -0.01659 2.99802 D69 2.54708 0.00051 0.00000 -0.00032 -0.00038 2.54670 D70 1.53302 0.00010 0.00000 -0.00328 -0.00329 1.52972 D71 3.08776 0.00048 0.00000 0.00623 0.00617 3.09393 D72 0.88412 0.00041 0.00000 -0.00429 -0.00418 0.87994 D73 -2.04281 0.00004 0.00000 -0.00082 -0.00098 -2.04379 D74 -3.05687 -0.00036 0.00000 -0.00378 -0.00390 -3.06077 D75 -1.50213 0.00001 0.00000 0.00573 0.00556 -1.49657 D76 2.57742 -0.00006 0.00000 -0.00479 -0.00478 2.57264 D77 -3.10439 0.00032 0.00000 0.00758 0.00742 -3.09697 D78 2.16473 -0.00009 0.00000 0.00462 0.00451 2.16924 D79 -2.56372 0.00029 0.00000 0.01413 0.01397 -2.54974 D80 1.51583 0.00022 0.00000 0.00361 0.00363 1.51946 D81 1.46041 0.00022 0.00000 0.00203 0.00211 1.46253 D82 2.54125 -0.00008 0.00000 -0.00660 -0.00659 2.53466 D83 0.98480 0.00077 0.00000 0.01461 0.01464 0.99945 D84 -3.14096 -0.00031 0.00000 0.00004 0.00006 -3.14090 D85 -2.60193 0.00030 0.00000 0.01134 0.01122 -2.59071 D86 -1.52109 0.00001 0.00000 0.00272 0.00252 -1.51857 D87 -3.07754 0.00085 0.00000 0.02393 0.02375 -3.05379 D88 -0.92012 -0.00022 0.00000 0.00936 0.00917 -0.91095 D89 2.10581 -0.00016 0.00000 -0.00142 -0.00129 2.10452 D90 -3.09653 -0.00046 0.00000 -0.01005 -0.00999 -3.10653 D91 1.63020 0.00038 0.00000 0.01117 0.01124 1.64144 D92 -2.49556 -0.00069 0.00000 -0.00341 -0.00334 -2.49890 D93 3.13547 0.00017 0.00000 -0.00032 -0.00020 3.13527 D94 -2.06688 -0.00013 0.00000 -0.00895 -0.00890 -2.07578 D95 2.65986 0.00072 0.00000 0.01227 0.01233 2.67219 D96 -1.46590 -0.00036 0.00000 -0.00231 -0.00225 -1.46816 D97 -0.73451 0.00064 0.00000 0.00568 0.00531 -0.72919 D98 0.08282 -0.00093 0.00000 -0.01313 -0.01324 0.06958 D99 -1.93380 0.00109 0.00000 0.00890 0.00878 -1.92502 D100 1.01558 -0.00266 0.00000 -0.04926 -0.04924 0.96635 D101 0.05220 0.00048 0.00000 0.00772 0.00742 0.05963 D102 0.86953 -0.00109 0.00000 -0.01109 -0.01113 0.85840 D103 -1.14709 0.00092 0.00000 0.01094 0.01088 -1.13621 D104 1.80229 -0.00283 0.00000 -0.04722 -0.04713 1.75516 D105 -1.97828 -0.00108 0.00000 -0.02394 -0.02410 -2.00239 D106 -1.16096 -0.00265 0.00000 -0.04275 -0.04266 -1.20361 D107 3.10561 -0.00063 0.00000 -0.02072 -0.02064 3.08496 D108 -0.22820 -0.00438 0.00000 -0.07888 -0.07866 -0.30685 D109 1.35207 0.00247 0.00000 0.04826 0.04801 1.40008 D110 2.16940 0.00090 0.00000 0.02945 0.02945 2.19885 D111 0.15278 0.00292 0.00000 0.05148 0.05147 0.20425 D112 3.10216 -0.00083 0.00000 -0.00668 -0.00655 3.09562 D113 -0.01252 0.00069 0.00000 0.00966 0.00978 -0.00275 D114 -0.79730 0.00080 0.00000 0.00659 0.00660 -0.79070 D115 1.18916 0.00282 0.00000 0.04637 0.04624 1.23540 D116 -2.15109 -0.00075 0.00000 -0.02587 -0.02590 -2.17699 D117 0.79887 -0.00080 0.00000 -0.00868 -0.00826 0.79062 D118 0.01410 -0.00070 0.00000 -0.01175 -0.01143 0.00266 D119 2.00056 0.00132 0.00000 0.02802 0.02821 2.02877 D120 -1.33969 -0.00225 0.00000 -0.04421 -0.04393 -1.38362 D121 -0.96245 0.00241 0.00000 0.04517 0.04519 -0.91726 D122 -1.74723 0.00252 0.00000 0.04210 0.04201 -1.70521 D123 0.23923 0.00453 0.00000 0.08187 0.08166 0.32089 D124 -3.10102 0.00097 0.00000 0.00964 0.00952 -3.09150 D125 1.98690 -0.00134 0.00000 -0.01304 -0.01289 1.97402 D126 1.20213 -0.00124 0.00000 -0.01611 -0.01606 1.18606 D127 -3.09460 0.00078 0.00000 0.02367 0.02358 -3.07102 D128 -0.15166 -0.00279 0.00000 -0.04857 -0.04856 -0.20022 Item Value Threshold Converged? Maximum Force 0.008620 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.087284 0.001800 NO RMS Displacement 0.011124 0.001200 NO Predicted change in Energy=-8.943850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299612 0.326754 0.067048 2 1 0 1.200370 -0.741145 0.093831 3 1 0 0.396651 0.897286 0.147821 4 6 0 2.525661 0.915736 0.227861 5 1 0 2.564615 1.988404 0.230526 6 6 0 3.707526 0.240855 0.076296 7 1 0 3.724219 -0.832350 0.095615 8 1 0 4.649994 0.739488 0.171391 9 6 0 1.336833 0.435578 -2.138351 10 1 0 1.279465 -0.632653 -2.204786 11 1 0 0.412993 0.973093 -2.210448 12 6 0 2.542296 1.075696 -2.262884 13 1 0 2.545885 2.149003 -2.242890 14 6 0 3.742109 0.425931 -2.123313 15 1 0 3.798409 -0.641046 -2.201122 16 1 0 4.668579 0.962283 -2.181088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072835 0.000000 3 H 1.071154 1.825743 0.000000 4 C 1.369655 2.125939 2.130594 0.000000 5 H 2.094764 3.054552 2.428466 1.073379 0.000000 6 C 2.409463 2.692669 3.376080 1.369395 2.093791 7 H 2.687574 2.525497 3.750610 2.123637 3.052792 8 H 3.377320 3.754756 4.256334 2.132380 2.431480 9 C 2.208396 2.527041 2.514697 2.691250 3.087118 10 H 2.466191 2.302535 2.941910 3.141383 3.801618 11 H 2.528010 2.977965 2.359544 3.226764 3.408619 12 C 2.744769 3.264319 3.232201 2.495932 2.655302 13 H 3.195246 3.952673 3.449855 2.761515 2.478695 14 C 3.282271 3.569065 4.070911 2.692151 3.060780 15 H 3.510729 3.467944 4.410891 3.153318 3.788029 16 H 4.099750 4.483904 4.865944 3.224485 3.360874 6 7 8 9 10 6 C 0.000000 7 H 1.073508 0.000000 8 H 1.070478 1.825781 0.000000 9 C 3.250041 3.506831 4.050223 0.000000 10 H 3.444102 3.362818 4.346200 1.071831 0.000000 11 H 4.076680 4.420607 4.866200 1.071260 1.824616 12 C 2.743444 3.255779 3.237456 1.370547 2.125223 13 H 3.220103 3.968065 3.498965 2.099657 3.056612 14 C 2.207652 2.550927 2.487617 2.405343 2.681763 15 H 2.443899 2.305883 2.874002 2.687456 2.518961 16 H 2.557316 3.048918 2.363079 3.373393 3.745728 11 12 13 14 15 11 H 0.000000 12 C 2.132418 0.000000 13 H 2.435784 1.073499 0.000000 14 C 3.374906 1.371578 2.101006 0.000000 15 H 3.750543 2.128107 3.058583 1.071290 0.000000 16 H 4.255700 2.130876 2.432684 1.072082 1.824352 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 -1.282630 -1.038302 0.160652 2 1 0 -1.405638 -1.098602 1.224705 3 1 0 -1.457250 -1.936172 -0.396760 4 6 0 -1.208082 0.178760 -0.463173 5 1 0 -1.122972 0.183805 -1.533160 6 6 0 -0.928883 1.344752 0.198456 7 1 0 -1.027156 1.398030 1.266128 8 1 0 -0.839980 2.274546 -0.324519 9 6 0 0.904174 -1.338862 0.228221 10 1 0 0.879405 -1.371894 1.299256 11 1 0 0.874445 -2.279461 -0.283628 12 6 0 1.260589 -0.186953 -0.423295 13 1 0 1.323250 -0.214243 -1.494616 14 6 0 1.257623 1.040057 0.189620 15 1 0 1.261594 1.117564 1.258095 16 1 0 1.497558 1.929711 -0.358382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5025448 3.9461723 2.4753916 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 231.2335867159 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) = -231.586255339 A.U. after 15 cycles Convg = 0.3593D-08 -V/T = 2.0009 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 0.001733759 0.004813863 -0.013946203 2 1 -0.000450136 -0.000176979 0.003878604 3 1 -0.000095057 -0.000499635 0.005897320 4 6 -0.000342282 -0.009125306 0.042719719 5 1 -0.000042296 0.001170257 0.003205482 6 6 -0.000076887 0.005821514 -0.013153298 7 1 0.000633961 0.000083606 0.003074062 8 1 0.000231804 -0.000236996 0.006848471 9 6 -0.000016200 0.003160095 0.013622499 10 1 -0.000416605 -0.000476958 -0.005805347 11 1 -0.000022624 -0.000279991 -0.005451581 12 6 0.000254280 -0.006438482 -0.041815804 13 1 0.000077949 0.001284932 -0.002050782 14 6 -0.001578387 0.002215394 0.013680454 15 1 0.000262511 -0.000673864 -0.006537387 16 1 -0.000153791 -0.000641450 -0.004166208 ------------------------------------------------------------------- Cartesian Forces: Max 0.042719719 RMS 0.009964296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006246803 RMS 0.001200857 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03609 0.00333 0.00369 0.00549 0.00871 Eigenvalues --- 0.00919 0.01023 0.01040 0.01078 0.01122 Eigenvalues --- 0.01135 0.01193 0.01264 0.01299 0.01355 Eigenvalues --- 0.01392 0.01629 0.02189 0.02224 0.02607 Eigenvalues --- 0.04288 0.04526 0.04761 0.04792 0.04842 Eigenvalues --- 0.05240 0.05269 0.07605 0.19014 0.22875 Eigenvalues --- 0.23540 0.25760 0.27038 0.27217 0.27334 Eigenvalues --- 0.27817 0.28113 0.28431 0.29725 0.33958 Eigenvalues --- 0.35177 0.35997 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28687 -0.28317 -0.17659 -0.17376 0.16855 R6 R9 R24 R5 D34 1 0.15839 0.15775 -0.14135 0.13993 0.13544 RFO step: Lambda0=1.674974395D-09 Lambda=-1.30134463D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.01145489 RMS(Int)= 0.00035108 Iteration 2 RMS(Cart)= 0.00020311 RMS(Int)= 0.00025095 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02736 -0.00014 0.00000 0.00095 0.00095 2.02831 R2 2.02419 -0.00005 0.00000 0.00115 0.00126 2.02545 R3 2.58827 -0.00105 0.00000 0.00405 0.00438 2.59266 R4 4.17326 0.00030 0.00000 -0.01843 -0.01845 4.15481 R5 4.66043 0.00145 0.00000 0.01248 0.01258 4.67300 R6 4.77725 0.00164 0.00000 0.02482 0.02474 4.80199 R7 5.18686 0.00171 0.00000 0.03063 0.03038 5.21724 R8 4.77542 0.00053 0.00000 -0.01387 -0.01385 4.76157 R9 4.75209 0.00161 0.00000 0.02878 0.02873 4.78082 R10 2.02839 0.00025 0.00000 0.00121 0.00086 2.02925 R11 2.58778 -0.00105 0.00000 0.00375 0.00402 2.59180 R12 5.08573 0.00274 0.00000 0.05747 0.05729 5.14302 R13 4.71663 0.00625 0.00000 0.12396 0.12427 4.84090 R14 5.21851 0.00557 0.00000 0.11928 0.11965 5.33816 R15 5.08743 0.00228 0.00000 0.05109 0.05094 5.13837 R16 5.01779 0.00618 0.00000 0.15085 0.15103 5.16882 R17 2.02864 -0.00013 0.00000 0.00080 0.00083 2.02947 R18 2.02291 -0.00011 0.00000 0.00144 0.00158 2.02449 R19 5.18436 0.00213 0.00000 0.03703 0.03680 5.22116 R20 4.17186 0.00033 0.00000 -0.01776 -0.01778 4.15408 R21 4.61830 0.00177 0.00000 0.02072 0.02083 4.63913 R22 4.83263 0.00097 0.00000 0.01041 0.01035 4.84297 R23 4.82055 0.00022 0.00000 -0.02227 -0.02229 4.79827 R24 4.70092 0.00220 0.00000 0.04182 0.04174 4.74266 R25 2.02547 -0.00005 0.00000 0.00116 0.00103 2.02650 R26 2.02439 -0.00009 0.00000 0.00116 0.00125 2.02564 R27 2.58996 -0.00076 0.00000 0.00369 0.00378 2.59374 R28 2.02862 0.00036 0.00000 0.00116 0.00039 2.02901 R29 2.59191 -0.00089 0.00000 0.00329 0.00340 2.59530 R30 2.02444 -0.00009 0.00000 0.00127 0.00116 2.02561 R31 2.02594 -0.00006 0.00000 0.00081 0.00088 2.02682 A1 2.03792 -0.00024 0.00000 -0.00579 -0.00623 2.03169 A2 2.10356 -0.00027 0.00000 -0.00539 -0.00599 2.09757 A3 1.19717 0.00035 0.00000 0.00242 0.00253 1.19971 A4 1.81784 0.00006 0.00000 -0.00040 -0.00042 1.81742 A5 1.91206 -0.00007 0.00000 -0.00231 -0.00234 1.90972 A6 2.11378 -0.00010 0.00000 -0.00417 -0.00529 2.10849 A7 1.84397 0.00057 0.00000 0.02108 0.02105 1.86502 A8 1.19835 0.00097 0.00000 0.02828 0.02846 1.22681 A9 1.87584 0.00061 0.00000 0.02373 0.02394 1.89978 A10 1.85747 0.00126 0.00000 0.03074 0.03069 1.88815 A11 1.88576 0.00131 0.00000 0.03047 0.03064 1.91639 A12 0.74762 -0.00034 0.00000 -0.00413 -0.00427 0.74335 A13 0.83373 -0.00052 0.00000 -0.00498 -0.00514 0.82859 A14 0.82885 -0.00050 0.00000 -0.00487 -0.00498 0.82388 A15 2.05163 -0.00015 0.00000 -0.00260 -0.00262 2.04901 A16 2.15034 -0.00034 0.00000 -0.00690 -0.00809 2.14225 A17 1.66448 -0.00145 0.00000 -0.03532 -0.03552 1.62896 A18 1.79640 -0.00159 0.00000 -0.03363 -0.03359 1.76281 A19 2.05044 -0.00017 0.00000 -0.00293 -0.00299 2.04744 A20 1.76859 -0.00013 0.00000 0.01180 0.01168 1.78028 A21 1.11036 0.00057 0.00000 0.02885 0.02868 1.13904 A22 1.73918 -0.00003 0.00000 0.01421 0.01407 1.75325 A23 1.76808 -0.00132 0.00000 -0.02853 -0.02852 1.73956 A24 1.68580 -0.00136 0.00000 -0.03488 -0.03506 1.65074 A25 0.79015 -0.00079 0.00000 -0.01449 -0.01449 0.77566 A26 0.92639 -0.00094 0.00000 -0.01083 -0.01085 0.91554 A27 0.79056 -0.00077 0.00000 -0.01397 -0.01400 0.77656 A28 2.09916 -0.00031 0.00000 -0.00506 -0.00557 2.09359 A29 2.11818 -0.00007 0.00000 -0.00414 -0.00531 2.11287 A30 1.88923 0.00099 0.00000 0.02610 0.02601 1.91524 A31 1.85773 0.00117 0.00000 0.02962 0.02983 1.88756 A32 2.03799 -0.00021 0.00000 -0.00569 -0.00605 2.03194 A33 1.90304 -0.00022 0.00000 -0.00536 -0.00542 1.89762 A34 1.21902 0.00020 0.00000 -0.00200 -0.00189 1.21713 A35 1.86718 -0.00010 0.00000 -0.00607 -0.00608 1.86110 A36 1.88382 0.00077 0.00000 0.02705 0.02728 1.91110 A37 1.79070 0.00089 0.00000 0.02857 0.02855 1.81925 A38 1.17683 0.00121 0.00000 0.03339 0.03357 1.21040 A39 0.83799 -0.00062 0.00000 -0.00646 -0.00662 0.83138 A40 0.82457 -0.00052 0.00000 -0.00455 -0.00466 0.81992 A41 0.74548 -0.00030 0.00000 -0.00349 -0.00362 0.74186 A42 0.74108 -0.00027 0.00000 -0.00214 -0.00228 0.73880 A43 0.83699 -0.00063 0.00000 -0.00532 -0.00549 0.83150 A44 1.14590 0.00075 0.00000 0.01419 0.01434 1.16024 A45 1.81989 0.00066 0.00000 0.02130 0.02132 1.84121 A46 1.92329 0.00078 0.00000 0.01924 0.01916 1.94245 A47 0.84072 -0.00066 0.00000 -0.00830 -0.00841 0.83231 A48 1.79192 0.00047 0.00000 0.01141 0.01145 1.80337 A49 1.20963 0.00099 0.00000 0.02653 0.02669 1.23632 A50 1.90254 0.00086 0.00000 0.02087 0.02094 1.92348 A51 1.82963 0.00030 0.00000 0.01134 0.01131 1.84095 A52 1.92901 0.00049 0.00000 0.01822 0.01836 1.94737 A53 2.03728 -0.00022 0.00000 -0.00576 -0.00635 2.03093 A54 2.10241 -0.00027 0.00000 -0.00635 -0.00709 2.09532 A55 2.11536 -0.00012 0.00000 -0.00329 -0.00409 2.11128 A56 0.79608 -0.00081 0.00000 -0.01370 -0.01376 0.78232 A57 0.90903 -0.00085 0.00000 -0.00672 -0.00684 0.90218 A58 1.83228 -0.00033 0.00000 0.00099 0.00084 1.83313 A59 1.75219 -0.00135 0.00000 -0.02358 -0.02365 1.72855 A60 0.79592 -0.00085 0.00000 -0.01443 -0.01446 0.78146 A61 1.65350 -0.00120 0.00000 -0.02796 -0.02804 1.62546 A62 1.20126 0.00030 0.00000 0.01491 0.01479 1.21605 A63 1.63076 -0.00128 0.00000 -0.02808 -0.02820 1.60257 A64 1.72538 -0.00111 0.00000 -0.01904 -0.01912 1.70627 A65 1.86184 -0.00044 0.00000 -0.00155 -0.00167 1.86016 A66 2.05807 -0.00008 0.00000 -0.00287 -0.00306 2.05501 A67 2.13992 -0.00045 0.00000 -0.00554 -0.00632 2.13360 A68 2.05876 -0.00005 0.00000 -0.00239 -0.00255 2.05621 A69 0.83240 -0.00056 0.00000 -0.00385 -0.00402 0.82838 A70 0.84512 -0.00066 0.00000 -0.00872 -0.00882 0.83630 A71 1.84251 0.00042 0.00000 0.01330 0.01330 1.85581 A72 1.92466 0.00024 0.00000 0.01337 0.01349 1.93815 A73 0.74120 -0.00028 0.00000 -0.00209 -0.00225 0.73894 A74 1.89237 0.00103 0.00000 0.02347 0.02346 1.91582 A75 1.12882 0.00088 0.00000 0.01724 0.01740 1.14621 A76 1.87519 0.00031 0.00000 0.01293 0.01291 1.88810 A77 1.93201 0.00098 0.00000 0.02117 0.02123 1.95324 A78 1.74503 0.00063 0.00000 0.01652 0.01653 1.76157 A79 1.23583 0.00067 0.00000 0.01943 0.01961 1.25543 A80 2.10646 -0.00023 0.00000 -0.00658 -0.00740 2.09906 A81 2.11002 -0.00016 0.00000 -0.00315 -0.00386 2.10616 A82 2.03638 -0.00024 0.00000 -0.00595 -0.00649 2.02989 D1 -3.10143 0.00050 0.00000 0.02351 0.02344 -3.07798 D2 0.31123 0.00335 0.00000 0.07750 0.07722 0.38845 D3 2.08261 0.00061 0.00000 0.00922 0.00957 2.09219 D4 1.29191 0.00159 0.00000 0.02854 0.02838 1.32030 D5 -0.21962 -0.00234 0.00000 -0.04744 -0.04741 -0.26703 D6 -3.09015 0.00050 0.00000 0.00655 0.00637 -3.08379 D7 -1.31877 -0.00223 0.00000 -0.06174 -0.06128 -1.38005 D8 -2.10947 -0.00125 0.00000 -0.04241 -0.04247 -2.15194 D9 1.88220 -0.00053 0.00000 0.00516 0.00542 1.88762 D10 -0.98833 0.00231 0.00000 0.05915 0.05920 -0.92913 D11 0.78306 -0.00042 0.00000 -0.00914 -0.00845 0.77461 D12 -0.00764 0.00056 0.00000 0.01019 0.01036 0.00272 D13 1.09809 -0.00050 0.00000 0.00165 0.00163 1.09972 D14 -1.77244 0.00234 0.00000 0.05564 0.05541 -1.71703 D15 -0.00106 -0.00039 0.00000 -0.01264 -0.01224 -0.01329 D16 -0.79175 0.00059 0.00000 0.00668 0.00657 -0.78518 D17 -2.53585 0.00013 0.00000 0.00690 0.00686 -2.52898 D18 -1.46401 -0.00023 0.00000 -0.00444 -0.00454 -1.46855 D19 3.07950 0.00020 0.00000 -0.00079 -0.00081 3.07869 D20 -1.05947 -0.00057 0.00000 -0.01335 -0.01340 -1.07287 D21 1.51690 0.00006 0.00000 -0.00071 -0.00052 1.51638 D22 2.58873 -0.00030 0.00000 -0.01206 -0.01192 2.57681 D23 0.84906 0.00013 0.00000 -0.00841 -0.00819 0.84087 D24 2.99328 -0.00064 0.00000 -0.02097 -0.02078 2.97250 D25 -3.09916 0.00019 0.00000 0.00611 0.00603 -3.09314 D26 -2.02733 -0.00017 0.00000 -0.00524 -0.00538 -2.03270 D27 2.51619 0.00026 0.00000 -0.00158 -0.00165 2.51454 D28 -1.62278 -0.00051 0.00000 -0.01415 -0.01424 -1.63702 D29 2.15006 0.00015 0.00000 0.00698 0.00696 2.15702 D30 -3.06129 -0.00021 0.00000 -0.00436 -0.00444 -3.06573 D31 1.48223 0.00022 0.00000 -0.00071 -0.00072 1.48151 D32 -2.65674 -0.00055 0.00000 -0.01327 -0.01331 -2.67005 D33 -0.30183 -0.00320 0.00000 -0.07397 -0.07368 -0.37551 D34 3.09926 -0.00048 0.00000 -0.00504 -0.00484 3.09442 D35 1.03929 -0.00251 0.00000 -0.06371 -0.06370 0.97559 D36 1.82149 -0.00254 0.00000 -0.06007 -0.05983 1.76166 D37 3.11065 -0.00036 0.00000 -0.02006 -0.02000 3.09065 D38 0.22856 0.00236 0.00000 0.04886 0.04883 0.27740 D39 -1.83142 0.00033 0.00000 -0.00980 -0.01002 -1.84144 D40 -1.04921 0.00030 0.00000 -0.00617 -0.00615 -1.05536 D41 -1.26559 -0.00139 0.00000 -0.02484 -0.02472 -1.29031 D42 2.13551 0.00132 0.00000 0.04409 0.04411 2.17962 D43 0.07553 -0.00070 0.00000 -0.01458 -0.01474 0.06079 D44 0.85774 -0.00074 0.00000 -0.01094 -0.01087 0.84686 D45 -2.06191 -0.00041 0.00000 -0.00521 -0.00554 -2.06745 D46 1.33919 0.00231 0.00000 0.06372 0.06329 1.40248 D47 -0.72079 0.00028 0.00000 0.00505 0.00443 -0.71636 D48 0.06141 0.00025 0.00000 0.00869 0.00830 0.06972 D49 -2.53132 -0.00023 0.00000 0.00345 0.00345 -2.52787 D50 -1.51449 0.00004 0.00000 0.00721 0.00721 -1.50728 D51 3.13034 -0.00020 0.00000 0.00339 0.00338 3.13372 D52 -0.94367 0.00003 0.00000 0.01490 0.01476 -0.92890 D53 1.63421 0.00047 0.00000 0.01257 0.01275 1.64696 D54 2.65104 0.00073 0.00000 0.01634 0.01651 2.66754 D55 1.01269 0.00050 0.00000 0.01252 0.01267 1.02536 D56 -3.06132 0.00072 0.00000 0.02403 0.02406 -3.03726 D57 -3.11147 -0.00035 0.00000 -0.01210 -0.01203 -3.12350 D58 -2.09464 -0.00009 0.00000 -0.00834 -0.00828 -2.10292 D59 2.55019 -0.00032 0.00000 -0.01216 -0.01211 2.53808 D60 -1.52381 -0.00009 0.00000 -0.00064 -0.00072 -1.52454 D61 2.11782 -0.00015 0.00000 -0.00406 -0.00392 2.11390 D62 3.13466 0.00012 0.00000 -0.00030 -0.00017 3.13449 D63 1.49630 -0.00011 0.00000 -0.00412 -0.00400 1.49230 D64 -2.57770 0.00011 0.00000 0.00739 0.00739 -2.57032 D65 -1.61841 -0.00053 0.00000 -0.01342 -0.01362 -1.63203 D66 -2.63539 -0.00074 0.00000 -0.01681 -0.01693 -2.65232 D67 -1.07119 -0.00044 0.00000 -0.00853 -0.00870 -1.07988 D68 2.99802 -0.00058 0.00000 -0.01844 -0.01845 2.97957 D69 2.54670 0.00018 0.00000 -0.00450 -0.00454 2.54216 D70 1.52972 -0.00003 0.00000 -0.00789 -0.00786 1.52186 D71 3.09393 0.00027 0.00000 0.00039 0.00038 3.09430 D72 0.87994 0.00013 0.00000 -0.00952 -0.00938 0.87057 D73 -2.04379 -0.00003 0.00000 -0.00103 -0.00121 -2.04500 D74 -3.06077 -0.00024 0.00000 -0.00442 -0.00453 -3.06530 D75 -1.49657 0.00006 0.00000 0.00386 0.00371 -1.49286 D76 2.57264 -0.00008 0.00000 -0.00605 -0.00605 2.56659 D77 -3.09697 0.00021 0.00000 0.00792 0.00777 -3.08920 D78 2.16924 0.00000 0.00000 0.00453 0.00445 2.17369 D79 -2.54974 0.00029 0.00000 0.01281 0.01269 -2.53706 D80 1.51946 0.00016 0.00000 0.00290 0.00293 1.52239 D81 1.46253 0.00016 0.00000 0.00447 0.00455 1.46707 D82 2.53466 -0.00012 0.00000 -0.00557 -0.00560 2.52906 D83 0.99945 0.00065 0.00000 0.01792 0.01796 1.01740 D84 -3.14090 -0.00011 0.00000 0.00545 0.00544 -3.13547 D85 -2.59071 0.00028 0.00000 0.01229 0.01216 -2.57854 D86 -1.51857 0.00000 0.00000 0.00225 0.00202 -1.51655 D87 -3.05379 0.00076 0.00000 0.02574 0.02557 -3.02822 D88 -0.91095 0.00000 0.00000 0.01327 0.01305 -0.89790 D89 2.10452 -0.00006 0.00000 -0.00096 -0.00081 2.10371 D90 -3.10653 -0.00035 0.00000 -0.01099 -0.01096 -3.11748 D91 1.64144 0.00042 0.00000 0.01249 0.01259 1.65404 D92 -2.49890 -0.00034 0.00000 0.00003 0.00008 -2.49883 D93 3.13527 0.00009 0.00000 -0.00029 -0.00018 3.13509 D94 -2.07578 -0.00020 0.00000 -0.01032 -0.01032 -2.08610 D95 2.67219 0.00057 0.00000 0.01317 0.01323 2.68542 D96 -1.46816 -0.00019 0.00000 0.00070 0.00071 -1.46745 D97 -0.72919 0.00031 0.00000 0.00317 0.00282 -0.72637 D98 0.06958 -0.00068 0.00000 -0.01459 -0.01475 0.05483 D99 -1.92502 0.00060 0.00000 0.00087 0.00072 -1.92431 D100 0.96635 -0.00209 0.00000 -0.04971 -0.04973 0.91661 D101 0.05963 0.00026 0.00000 0.00686 0.00656 0.06619 D102 0.85840 -0.00072 0.00000 -0.01090 -0.01101 0.84739 D103 -1.13621 0.00056 0.00000 0.00456 0.00446 -1.13174 D104 1.75516 -0.00213 0.00000 -0.04602 -0.04598 1.70918 D105 -2.00239 -0.00091 0.00000 -0.02192 -0.02203 -2.02441 D106 -1.20361 -0.00190 0.00000 -0.03967 -0.03960 -1.24321 D107 3.08496 -0.00061 0.00000 -0.02422 -0.02413 3.06084 D108 -0.30685 -0.00331 0.00000 -0.07479 -0.07457 -0.38143 D109 1.40008 0.00189 0.00000 0.04898 0.04872 1.44880 D110 2.19885 0.00090 0.00000 0.03123 0.03115 2.23001 D111 0.20425 0.00219 0.00000 0.04668 0.04662 0.25087 D112 3.09562 -0.00051 0.00000 -0.00390 -0.00382 3.09179 D113 -0.00275 0.00051 0.00000 0.01042 0.01058 0.00783 D114 -0.79070 0.00052 0.00000 0.00595 0.00604 -0.78467 D115 1.23540 0.00203 0.00000 0.04170 0.04159 1.27699 D116 -2.17699 -0.00077 0.00000 -0.02784 -0.02780 -2.20478 D117 0.79062 -0.00044 0.00000 -0.00687 -0.00648 0.78414 D118 0.00266 -0.00043 0.00000 -0.01134 -0.01102 -0.00836 D119 2.02877 0.00108 0.00000 0.02440 0.02453 2.05330 D120 -1.38362 -0.00172 0.00000 -0.04513 -0.04486 -1.42848 D121 -0.91726 0.00191 0.00000 0.04577 0.04583 -0.87143 D122 -1.70521 0.00191 0.00000 0.04130 0.04128 -1.66393 D123 0.32089 0.00343 0.00000 0.07705 0.07683 0.39772 D124 -3.09150 0.00062 0.00000 0.00751 0.00745 -3.08405 D125 1.97402 -0.00079 0.00000 -0.00488 -0.00472 1.96929 D126 1.18606 -0.00079 0.00000 -0.00936 -0.00927 1.17679 D127 -3.07102 0.00073 0.00000 0.02639 0.02628 -3.04474 D128 -0.20022 -0.00208 0.00000 -0.04315 -0.04310 -0.24332 Item Value Threshold Converged? Maximum Force 0.006247 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.100731 0.001800 NO RMS Displacement 0.011488 0.001200 NO Predicted change in Energy=-6.508764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302190 0.330571 0.060554 2 1 0 1.202842 -0.737728 0.090818 3 1 0 0.398512 0.896622 0.168953 4 6 0 2.526413 0.915501 0.264152 5 1 0 2.564286 1.988487 0.283830 6 6 0 3.708807 0.247530 0.072247 7 1 0 3.727507 -0.826075 0.092041 8 1 0 4.650267 0.743102 0.197859 9 6 0 1.335350 0.435142 -2.135339 10 1 0 1.276297 -0.632498 -2.216900 11 1 0 0.412383 0.971668 -2.231702 12 6 0 2.541559 1.070874 -2.292779 13 1 0 2.546232 2.144485 -2.279249 14 6 0 3.739752 0.422627 -2.118795 15 1 0 3.795930 -0.643602 -2.213566 16 1 0 4.666892 0.956209 -2.196617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073336 0.000000 3 H 1.071821 1.823226 0.000000 4 C 1.371975 2.124865 2.130113 0.000000 5 H 2.095571 3.053363 2.428156 1.073834 0.000000 6 C 2.408077 2.692756 3.374719 1.371521 2.094189 7 H 2.687188 2.526210 3.749108 2.122578 3.051496 8 H 3.376188 3.753538 4.254624 2.131870 2.430986 9 C 2.198631 2.519713 2.529900 2.721568 3.126586 10 H 2.472846 2.311283 2.966650 3.180363 3.844753 11 H 2.541102 2.990143 2.401868 3.271324 3.463020 12 C 2.760844 3.277917 3.268508 2.561692 2.735223 13 H 3.211324 3.965989 3.487630 2.824833 2.567886 14 C 3.271046 3.558753 4.077051 2.719108 3.099394 15 H 3.512744 3.470324 4.426188 3.190856 3.831687 16 H 4.099690 4.483460 4.880425 3.261701 3.411623 6 7 8 9 10 6 C 0.000000 7 H 1.073950 0.000000 8 H 1.071315 1.823458 0.000000 9 C 3.246834 3.503470 4.065381 0.000000 10 H 3.454236 3.372997 4.371156 1.072378 0.000000 11 H 4.086436 4.429639 4.890262 1.071921 1.822063 12 C 2.762917 3.269901 3.279842 1.372546 2.123234 13 H 3.237214 3.980283 3.539336 2.099715 3.054220 14 C 2.198245 2.539134 2.509706 2.404491 2.681701 15 H 2.454923 2.313829 2.909950 2.687798 2.519659 16 H 2.562791 3.049088 2.403998 3.372601 3.744400 11 12 13 14 15 11 H 0.000000 12 C 2.132361 0.000000 13 H 2.435380 1.073707 0.000000 14 C 3.374252 1.373376 2.101198 0.000000 15 H 3.749375 2.125829 3.056058 1.071905 0.000000 16 H 4.254681 2.130595 2.432288 1.072546 1.821608 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 -1.189668 -1.133019 0.164597 2 1 0 -1.304193 -1.203170 1.229497 3 1 0 -1.325423 -2.039964 -0.390219 4 6 0 -1.257008 0.087989 -0.457433 5 1 0 -1.196487 0.100452 -1.529488 6 6 0 -1.024358 1.269120 0.199736 7 1 0 -1.119880 1.316007 1.268401 8 1 0 -1.042062 2.204664 -0.321955 9 6 0 1.004209 -1.265910 0.221379 10 1 0 1.004004 -1.304225 1.293072 11 1 0 1.068501 -2.206579 -0.288545 12 6 0 1.298210 -0.090983 -0.424370 13 1 0 1.362368 -0.112090 -1.495951 14 6 0 1.169601 1.132623 0.185882 15 1 0 1.191395 1.208166 1.254900 16 1 0 1.355861 2.037811 -0.358450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5087777 3.8908019 2.4529164 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 230.5696667473 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) = -231.592779802 A.U. after 14 cycles Convg = 0.2538D-08 -V/T = 2.0011 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 0.000879036 0.004395245 -0.010746943 2 1 -0.000461900 -0.000098891 0.002331064 3 1 -0.000027961 -0.000608113 0.004397613 4 6 -0.000379866 -0.007699132 0.028698873 5 1 -0.000071839 0.001122084 0.003934409 6 6 0.000445133 0.005136206 -0.010252397 7 1 0.000667844 0.000151160 0.001753835 8 1 0.000056834 -0.000388906 0.005061626 9 6 -0.000464657 0.002685902 0.010588238 10 1 -0.000527692 -0.000487745 -0.003803243 11 1 0.000104865 -0.000316668 -0.004015125 12 6 0.000158860 -0.005870321 -0.028484590 13 1 0.000102955 0.001369828 -0.002526319 14 6 -0.000635428 0.001885822 0.010500662 15 1 0.000342599 -0.000667916 -0.004311427 16 1 -0.000188781 -0.000608553 -0.003126275 ------------------------------------------------------------------- Cartesian Forces: Max 0.028698873 RMS 0.007027018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004730924 RMS 0.000859517 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03596 0.00333 0.00370 0.00513 0.00867 Eigenvalues --- 0.00939 0.01022 0.01037 0.01076 0.01118 Eigenvalues --- 0.01131 0.01189 0.01261 0.01295 0.01348 Eigenvalues --- 0.01424 0.01620 0.02165 0.02192 0.02590 Eigenvalues --- 0.04253 0.04501 0.04743 0.04768 0.04816 Eigenvalues --- 0.05178 0.05225 0.07476 0.18935 0.22833 Eigenvalues --- 0.23468 0.25704 0.27012 0.27189 0.27316 Eigenvalues --- 0.27795 0.28087 0.28372 0.29556 0.33888 Eigenvalues --- 0.35111 0.35900 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.28864 -0.28495 -0.17686 -0.17489 0.16860 R6 R9 R24 R5 D34 1 0.15953 0.15887 -0.14235 0.14016 0.13442 RFO step: Lambda0=2.142192618D-09 Lambda=-8.83608301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.01199904 RMS(Int)= 0.00033482 Iteration 2 RMS(Cart)= 0.00019725 RMS(Int)= 0.00023207 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00003 0.00000 0.00084 0.00082 2.02913 R2 2.02545 -0.00002 0.00000 0.00129 0.00144 2.02689 R3 2.59266 -0.00043 0.00000 0.00493 0.00528 2.59793 R4 4.15481 -0.00007 0.00000 -0.02506 -0.02506 4.12975 R5 4.67300 0.00082 0.00000 -0.00165 -0.00153 4.67147 R6 4.80199 0.00102 0.00000 0.01841 0.01837 4.82036 R7 5.21724 0.00116 0.00000 0.02317 0.02294 5.24018 R8 4.76157 0.00005 0.00000 -0.02930 -0.02927 4.73230 R9 4.78082 0.00105 0.00000 0.02466 0.02462 4.80544 R10 2.02925 0.00035 0.00000 0.00130 0.00114 2.03039 R11 2.59180 -0.00039 0.00000 0.00471 0.00502 2.59682 R12 5.14302 0.00192 0.00000 0.04885 0.04866 5.19168 R13 4.84090 0.00429 0.00000 0.11274 0.11295 4.95385 R14 5.33816 0.00419 0.00000 0.12252 0.12279 5.46095 R15 5.13837 0.00167 0.00000 0.04573 0.04558 5.18395 R16 5.16882 0.00473 0.00000 0.16018 0.16021 5.32903 R17 2.02947 -0.00007 0.00000 0.00064 0.00067 2.03015 R18 2.02449 -0.00007 0.00000 0.00159 0.00178 2.02627 R19 5.22116 0.00142 0.00000 0.02694 0.02671 5.24787 R20 4.15408 -0.00004 0.00000 -0.02399 -0.02398 4.13010 R21 4.63913 0.00106 0.00000 0.00644 0.00658 4.64571 R22 4.84297 0.00057 0.00000 0.00665 0.00663 4.84960 R23 4.79827 -0.00019 0.00000 -0.03748 -0.03749 4.76077 R24 4.74266 0.00145 0.00000 0.03607 0.03601 4.77866 R25 2.02650 0.00011 0.00000 0.00120 0.00102 2.02752 R26 2.02564 -0.00005 0.00000 0.00126 0.00137 2.02700 R27 2.59374 -0.00019 0.00000 0.00451 0.00462 2.59835 R28 2.02901 0.00057 0.00000 0.00122 0.00055 2.02956 R29 2.59530 -0.00025 0.00000 0.00414 0.00425 2.59955 R30 2.02561 0.00010 0.00000 0.00133 0.00116 2.02677 R31 2.02682 -0.00003 0.00000 0.00086 0.00094 2.02776 A1 2.03169 -0.00025 0.00000 -0.00705 -0.00737 2.02433 A2 2.09757 -0.00028 0.00000 -0.00581 -0.00619 2.09138 A3 1.19971 0.00014 0.00000 -0.00433 -0.00423 1.19548 A4 1.81742 -0.00002 0.00000 -0.00493 -0.00498 1.81244 A5 1.90972 -0.00010 0.00000 -0.00706 -0.00710 1.90262 A6 2.10849 -0.00005 0.00000 -0.00508 -0.00620 2.10229 A7 1.86502 0.00048 0.00000 0.02190 0.02184 1.88686 A8 1.22681 0.00078 0.00000 0.02916 0.02936 1.25617 A9 1.89978 0.00061 0.00000 0.02634 0.02656 1.92634 A10 1.88815 0.00093 0.00000 0.03041 0.03031 1.91847 A11 1.91639 0.00100 0.00000 0.02981 0.02996 1.94635 A12 0.74335 -0.00020 0.00000 -0.00273 -0.00287 0.74048 A13 0.82859 -0.00027 0.00000 -0.00304 -0.00319 0.82540 A14 0.82388 -0.00026 0.00000 -0.00373 -0.00383 0.82005 A15 2.04901 -0.00015 0.00000 -0.00211 -0.00190 2.04712 A16 2.14225 -0.00020 0.00000 -0.00683 -0.00796 2.13429 A17 1.62896 -0.00105 0.00000 -0.03465 -0.03480 1.59416 A18 1.76281 -0.00105 0.00000 -0.03112 -0.03105 1.73176 A19 2.04744 -0.00016 0.00000 -0.00239 -0.00223 2.04522 A20 1.78028 0.00010 0.00000 0.02067 0.02056 1.80083 A21 1.13904 0.00055 0.00000 0.03882 0.03865 1.17769 A22 1.75325 0.00017 0.00000 0.02328 0.02316 1.77640 A23 1.73956 -0.00087 0.00000 -0.02669 -0.02667 1.71289 A24 1.65074 -0.00101 0.00000 -0.03555 -0.03566 1.61508 A25 0.77566 -0.00046 0.00000 -0.01372 -0.01371 0.76195 A26 0.91554 -0.00049 0.00000 -0.00866 -0.00868 0.90685 A27 0.77656 -0.00045 0.00000 -0.01351 -0.01352 0.76304 A28 2.09359 -0.00029 0.00000 -0.00521 -0.00554 2.08806 A29 2.11287 -0.00004 0.00000 -0.00527 -0.00643 2.10643 A30 1.91524 0.00076 0.00000 0.02656 0.02642 1.94165 A31 1.88756 0.00093 0.00000 0.03050 0.03069 1.91825 A32 2.03194 -0.00023 0.00000 -0.00684 -0.00708 2.02485 A33 1.89762 -0.00020 0.00000 -0.00953 -0.00960 1.88802 A34 1.21713 0.00002 0.00000 -0.00878 -0.00869 1.20845 A35 1.86110 -0.00015 0.00000 -0.01126 -0.01130 1.84980 A36 1.91110 0.00072 0.00000 0.02847 0.02872 1.93982 A37 1.81925 0.00071 0.00000 0.02877 0.02872 1.84797 A38 1.21040 0.00094 0.00000 0.03355 0.03375 1.24415 A39 0.83138 -0.00033 0.00000 -0.00419 -0.00433 0.82705 A40 0.81992 -0.00026 0.00000 -0.00329 -0.00339 0.81653 A41 0.74186 -0.00017 0.00000 -0.00235 -0.00248 0.73938 A42 0.73880 -0.00016 0.00000 -0.00097 -0.00111 0.73770 A43 0.83150 -0.00037 0.00000 -0.00344 -0.00360 0.82790 A44 1.16024 0.00048 0.00000 0.00805 0.00818 1.16841 A45 1.84121 0.00054 0.00000 0.02205 0.02205 1.86325 A46 1.94245 0.00054 0.00000 0.01885 0.01873 1.96118 A47 0.83231 -0.00038 0.00000 -0.00700 -0.00712 0.82519 A48 1.80337 0.00030 0.00000 0.00645 0.00647 1.80985 A49 1.23632 0.00077 0.00000 0.02638 0.02657 1.26290 A50 1.92348 0.00066 0.00000 0.02106 0.02111 1.94459 A51 1.84095 0.00022 0.00000 0.00789 0.00784 1.84879 A52 1.94737 0.00047 0.00000 0.01879 0.01895 1.96632 A53 2.03093 -0.00023 0.00000 -0.00689 -0.00737 2.02355 A54 2.09532 -0.00027 0.00000 -0.00640 -0.00696 2.08836 A55 2.11128 -0.00007 0.00000 -0.00459 -0.00533 2.10594 A56 0.78232 -0.00052 0.00000 -0.01365 -0.01370 0.76862 A57 0.90218 -0.00045 0.00000 -0.00466 -0.00478 0.89741 A58 1.83313 -0.00014 0.00000 0.00693 0.00679 1.83992 A59 1.72855 -0.00086 0.00000 -0.02065 -0.02069 1.70786 A60 0.78146 -0.00053 0.00000 -0.01402 -0.01406 0.76740 A61 1.62546 -0.00088 0.00000 -0.02814 -0.02819 1.59727 A62 1.21605 0.00030 0.00000 0.02200 0.02190 1.23794 A63 1.60257 -0.00091 0.00000 -0.02671 -0.02681 1.57575 A64 1.70627 -0.00070 0.00000 -0.01691 -0.01698 1.68929 A65 1.86016 -0.00021 0.00000 0.00421 0.00409 1.86425 A66 2.05501 -0.00012 0.00000 -0.00309 -0.00312 2.05189 A67 2.13360 -0.00024 0.00000 -0.00453 -0.00521 2.12839 A68 2.05621 -0.00010 0.00000 -0.00269 -0.00270 2.05351 A69 0.82838 -0.00032 0.00000 -0.00229 -0.00245 0.82593 A70 0.83630 -0.00039 0.00000 -0.00761 -0.00772 0.82858 A71 1.85581 0.00029 0.00000 0.00901 0.00899 1.86480 A72 1.93815 0.00031 0.00000 0.01534 0.01548 1.95363 A73 0.73894 -0.00018 0.00000 -0.00087 -0.00104 0.73790 A74 1.91582 0.00070 0.00000 0.02221 0.02215 1.93798 A75 1.14621 0.00057 0.00000 0.01090 0.01104 1.15725 A76 1.88810 0.00028 0.00000 0.01436 0.01433 1.90243 A77 1.95324 0.00071 0.00000 0.01966 0.01969 1.97293 A78 1.76157 0.00042 0.00000 0.01179 0.01178 1.77334 A79 1.25543 0.00055 0.00000 0.02046 0.02065 1.27609 A80 2.09906 -0.00026 0.00000 -0.00675 -0.00733 2.09172 A81 2.10616 -0.00008 0.00000 -0.00409 -0.00475 2.10141 A82 2.02989 -0.00024 0.00000 -0.00698 -0.00742 2.02248 D1 -3.07798 0.00053 0.00000 0.02870 0.02861 -3.04937 D2 0.38845 0.00238 0.00000 0.06928 0.06903 0.45747 D3 2.09219 0.00044 0.00000 0.00297 0.00328 2.09547 D4 1.32030 0.00102 0.00000 0.02079 0.02067 1.34096 D5 -0.26703 -0.00157 0.00000 -0.03593 -0.03589 -0.30292 D6 -3.08379 0.00028 0.00000 0.00466 0.00452 -3.07927 D7 -1.38005 -0.00165 0.00000 -0.06166 -0.06122 -1.44127 D8 -2.15194 -0.00108 0.00000 -0.04383 -0.04384 -2.19578 D9 1.88762 -0.00006 0.00000 0.01919 0.01947 1.90709 D10 -0.92913 0.00179 0.00000 0.05977 0.05988 -0.86925 D11 0.77461 -0.00015 0.00000 -0.00654 -0.00586 0.76875 D12 0.00272 0.00043 0.00000 0.01128 0.01152 0.01424 D13 1.09972 -0.00013 0.00000 0.01346 0.01345 1.11318 D14 -1.71703 0.00173 0.00000 0.05404 0.05386 -1.66316 D15 -0.01329 -0.00021 0.00000 -0.01227 -0.01188 -0.02517 D16 -0.78518 0.00036 0.00000 0.00555 0.00551 -0.77967 D17 -2.52898 0.00012 0.00000 0.00522 0.00526 -2.52373 D18 -1.46855 -0.00017 0.00000 -0.00725 -0.00735 -1.47590 D19 3.07869 0.00006 0.00000 -0.00676 -0.00676 3.07193 D20 -1.07287 -0.00045 0.00000 -0.01585 -0.01591 -1.08878 D21 1.51638 0.00007 0.00000 0.00036 0.00062 1.51700 D22 2.57681 -0.00022 0.00000 -0.01212 -0.01198 2.56483 D23 0.84087 0.00002 0.00000 -0.01162 -0.01139 0.82948 D24 2.97250 -0.00050 0.00000 -0.02072 -0.02055 2.95195 D25 -3.09314 0.00012 0.00000 0.00646 0.00644 -3.08670 D26 -2.03270 -0.00016 0.00000 -0.00602 -0.00617 -2.03887 D27 2.51454 0.00007 0.00000 -0.00553 -0.00558 2.50896 D28 -1.63702 -0.00045 0.00000 -0.01462 -0.01473 -1.65175 D29 2.15702 0.00013 0.00000 0.00689 0.00695 2.16397 D30 -3.06573 -0.00015 0.00000 -0.00559 -0.00566 -3.07139 D31 1.48151 0.00008 0.00000 -0.00510 -0.00507 1.47644 D32 -2.67005 -0.00044 0.00000 -0.01419 -0.01422 -2.68427 D33 -0.37551 -0.00227 0.00000 -0.06632 -0.06606 -0.44157 D34 3.09442 -0.00026 0.00000 -0.00344 -0.00329 3.09113 D35 0.97559 -0.00193 0.00000 -0.06436 -0.06443 0.91116 D36 1.76166 -0.00186 0.00000 -0.05860 -0.05840 1.70326 D37 3.09065 -0.00042 0.00000 -0.02582 -0.02575 3.06490 D38 0.27740 0.00159 0.00000 0.03706 0.03702 0.31442 D39 -1.84144 -0.00008 0.00000 -0.02386 -0.02412 -1.86556 D40 -1.05536 -0.00001 0.00000 -0.01810 -0.01809 -1.07345 D41 -1.29031 -0.00090 0.00000 -0.01841 -0.01833 -1.30864 D42 2.17962 0.00112 0.00000 0.04447 0.04444 2.22406 D43 0.06079 -0.00055 0.00000 -0.01645 -0.01670 0.04409 D44 0.84686 -0.00049 0.00000 -0.01069 -0.01067 0.83619 D45 -2.06745 -0.00031 0.00000 -0.00030 -0.00060 -2.06806 D46 1.40248 0.00171 0.00000 0.06258 0.06217 1.46465 D47 -0.71636 0.00003 0.00000 0.00166 0.00103 -0.71533 D48 0.06972 0.00010 0.00000 0.00742 0.00706 0.07677 D49 -2.52787 -0.00003 0.00000 0.00837 0.00839 -2.51948 D50 -1.50728 0.00012 0.00000 0.01230 0.01229 -1.49499 D51 3.13372 0.00000 0.00000 0.01199 0.01199 -3.13748 D52 -0.92890 0.00017 0.00000 0.02109 0.02096 -0.90794 D53 1.64696 0.00042 0.00000 0.01354 0.01372 1.66068 D54 2.66754 0.00057 0.00000 0.01747 0.01761 2.68516 D55 1.02536 0.00044 0.00000 0.01716 0.01731 1.04267 D56 -3.03726 0.00062 0.00000 0.02626 0.02629 -3.01097 D57 -3.12350 -0.00025 0.00000 -0.01352 -0.01346 -3.13697 D58 -2.10292 -0.00010 0.00000 -0.00959 -0.00956 -2.11248 D59 2.53808 -0.00023 0.00000 -0.00990 -0.00987 2.52821 D60 -1.52454 -0.00005 0.00000 -0.00080 -0.00089 -1.52543 D61 2.11390 -0.00009 0.00000 -0.00424 -0.00409 2.10981 D62 3.13449 0.00006 0.00000 -0.00031 -0.00020 3.13429 D63 1.49230 -0.00007 0.00000 -0.00061 -0.00050 1.49180 D64 -2.57032 0.00011 0.00000 0.00849 0.00848 -2.56184 D65 -1.63203 -0.00047 0.00000 -0.01417 -0.01440 -1.64642 D66 -2.65232 -0.00057 0.00000 -0.01802 -0.01816 -2.67048 D67 -1.07988 -0.00037 0.00000 -0.01212 -0.01230 -1.09218 D68 2.97957 -0.00049 0.00000 -0.01989 -0.01992 2.95965 D69 2.54216 -0.00001 0.00000 -0.00944 -0.00949 2.53267 D70 1.52186 -0.00012 0.00000 -0.01330 -0.01325 1.50861 D71 3.09430 0.00008 0.00000 -0.00739 -0.00739 3.08692 D72 0.87057 -0.00003 0.00000 -0.01516 -0.01501 0.85556 D73 -2.04500 -0.00006 0.00000 -0.00157 -0.00176 -2.04676 D74 -3.06530 -0.00017 0.00000 -0.00543 -0.00552 -3.07082 D75 -1.49286 0.00004 0.00000 0.00047 0.00034 -1.49252 D76 2.56659 -0.00008 0.00000 -0.00729 -0.00728 2.55931 D77 -3.08920 0.00012 0.00000 0.00808 0.00795 -3.08125 D78 2.17369 0.00001 0.00000 0.00422 0.00419 2.17788 D79 -2.53706 0.00022 0.00000 0.01013 0.01005 -2.52701 D80 1.52239 0.00010 0.00000 0.00236 0.00243 1.52482 D81 1.46707 0.00014 0.00000 0.00763 0.00770 1.47478 D82 2.52906 -0.00012 0.00000 -0.00418 -0.00426 2.52480 D83 1.01740 0.00055 0.00000 0.02170 0.02173 1.03913 D84 -3.13547 0.00003 0.00000 0.01239 0.01235 -3.12311 D85 -2.57854 0.00022 0.00000 0.01228 0.01216 -2.56639 D86 -1.51655 -0.00004 0.00000 0.00047 0.00019 -1.51636 D87 -3.02822 0.00062 0.00000 0.02635 0.02619 -3.00203 D88 -0.89790 0.00011 0.00000 0.01704 0.01681 -0.88109 D89 2.10371 -0.00002 0.00000 -0.00073 -0.00058 2.10313 D90 -3.11748 -0.00027 0.00000 -0.01254 -0.01255 -3.13003 D91 1.65404 0.00039 0.00000 0.01334 0.01345 1.66748 D92 -2.49883 -0.00013 0.00000 0.00403 0.00407 -2.49476 D93 3.13509 0.00005 0.00000 -0.00023 -0.00014 3.13495 D94 -2.08610 -0.00021 0.00000 -0.01204 -0.01210 -2.09821 D95 2.68542 0.00045 0.00000 0.01384 0.01389 2.69931 D96 -1.46745 -0.00007 0.00000 0.00453 0.00451 -1.46294 D97 -0.72637 0.00010 0.00000 0.00071 0.00039 -0.72598 D98 0.05483 -0.00052 0.00000 -0.01635 -0.01657 0.03826 D99 -1.92431 0.00022 0.00000 -0.00952 -0.00968 -1.93398 D100 0.91661 -0.00157 0.00000 -0.04936 -0.04944 0.86718 D101 0.06619 0.00012 0.00000 0.00605 0.00578 0.07197 D102 0.84739 -0.00050 0.00000 -0.01101 -0.01118 0.83621 D103 -1.13174 0.00024 0.00000 -0.00418 -0.00429 -1.13603 D104 1.70918 -0.00155 0.00000 -0.04402 -0.04405 1.66512 D105 -2.02441 -0.00067 0.00000 -0.01650 -0.01657 -2.04098 D106 -1.24321 -0.00129 0.00000 -0.03356 -0.03353 -1.27674 D107 3.06084 -0.00054 0.00000 -0.02673 -0.02664 3.03420 D108 -0.38143 -0.00234 0.00000 -0.06657 -0.06640 -0.44783 D109 1.44880 0.00137 0.00000 0.04777 0.04753 1.49633 D110 2.23001 0.00075 0.00000 0.03071 0.03057 2.26058 D111 0.25087 0.00150 0.00000 0.03754 0.03746 0.28833 D112 3.09179 -0.00029 0.00000 -0.00230 -0.00230 3.08949 D113 0.00783 0.00039 0.00000 0.01129 0.01148 0.01932 D114 -0.78467 0.00036 0.00000 0.00543 0.00558 -0.77908 D115 1.27699 0.00137 0.00000 0.03386 0.03380 1.31079 D116 -2.20478 -0.00066 0.00000 -0.02853 -0.02842 -2.23320 D117 0.78414 -0.00021 0.00000 -0.00541 -0.00507 0.77907 D118 -0.00836 -0.00024 0.00000 -0.01127 -0.01097 -0.01933 D119 2.05330 0.00076 0.00000 0.01716 0.01725 2.07054 D120 -1.42848 -0.00126 0.00000 -0.04523 -0.04497 -1.47345 D121 -0.87143 0.00144 0.00000 0.04532 0.04541 -0.82602 D122 -1.66393 0.00141 0.00000 0.03946 0.03952 -1.62442 D123 0.39772 0.00241 0.00000 0.06789 0.06773 0.46545 D124 -3.08405 0.00039 0.00000 0.00551 0.00551 -3.07854 D125 1.96929 -0.00036 0.00000 0.00539 0.00555 1.97484 D126 1.17679 -0.00039 0.00000 -0.00047 -0.00035 1.17644 D127 -3.04474 0.00062 0.00000 0.02796 0.02786 -3.01687 D128 -0.24332 -0.00141 0.00000 -0.03442 -0.03435 -0.27768 Item Value Threshold Converged? Maximum Force 0.004731 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.115346 0.001800 NO RMS Displacement 0.012027 0.001200 NO Predicted change in Energy=-4.440927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304001 0.335339 0.052428 2 1 0 1.203899 -0.733381 0.080728 3 1 0 0.399845 0.895820 0.189520 4 6 0 2.526604 0.914332 0.297365 5 1 0 2.563007 1.987099 0.344869 6 6 0 3.710241 0.255680 0.065968 7 1 0 3.732361 -0.818290 0.081218 8 1 0 4.649999 0.747713 0.222467 9 6 0 1.333489 0.434926 -2.130474 10 1 0 1.270838 -0.632232 -2.222140 11 1 0 0.412394 0.971144 -2.251370 12 6 0 2.541263 1.064249 -2.319766 13 1 0 2.547361 2.138229 -2.320390 14 6 0 3.738505 0.419019 -2.113291 15 1 0 3.795723 -0.646719 -2.219228 16 1 0 4.665688 0.949988 -2.212399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073771 0.000000 3 H 1.072582 1.820065 0.000000 4 C 1.374768 2.124015 2.129573 0.000000 5 H 2.097362 3.052533 2.427817 1.074435 0.000000 6 C 2.407597 2.694478 3.373984 1.374177 2.095648 7 H 2.688609 2.529886 3.749075 2.121921 3.050755 8 H 3.375599 3.753576 4.252862 2.131238 2.430348 9 C 2.185371 2.504226 2.542929 2.747318 3.169902 10 H 2.472034 2.306060 2.984909 3.211965 3.888461 11 H 2.550823 2.995091 2.442084 3.311973 3.521045 12 C 2.772982 3.283654 3.303114 2.621463 2.820001 13 H 3.229028 3.976984 3.529172 2.889809 2.669586 14 C 3.259471 3.544851 4.083740 2.743228 3.143758 15 H 3.511913 3.466245 4.439987 3.221922 3.877006 16 H 4.099777 4.480641 4.895873 3.297858 3.469364 6 7 8 9 10 6 C 0.000000 7 H 1.074307 0.000000 8 H 1.072256 1.820543 0.000000 9 C 3.241209 3.495242 4.078407 0.000000 10 H 3.460421 3.376266 4.393072 1.072918 0.000000 11 H 4.093622 4.434549 4.911933 1.072643 1.818955 12 C 2.777052 3.275270 3.318119 1.374990 2.121687 13 H 3.254379 3.989104 3.580607 2.100189 3.051986 14 C 2.185554 2.519294 2.528760 2.405130 2.684466 15 H 2.458404 2.307705 2.938725 2.690804 2.524928 16 H 2.566300 3.042792 2.443304 3.372766 3.745467 11 12 13 14 15 11 H 0.000000 12 C 2.132001 0.000000 13 H 2.434119 1.073998 0.000000 14 C 3.374452 1.375624 2.101760 0.000000 15 H 3.750391 2.123956 3.053617 1.072518 0.000000 16 H 4.253526 2.130204 2.431232 1.073042 1.818340 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 -1.141758 -1.170371 0.167929 2 1 0 -1.244775 -1.245443 1.234108 3 1 0 -1.280260 -2.080279 -0.382811 4 6 0 -1.295256 0.048188 -0.449759 5 1 0 -1.270274 0.062692 -1.523806 6 6 0 -1.057221 1.235530 0.199795 7 1 0 -1.142329 1.282117 1.269712 8 1 0 -1.140434 2.169815 -0.319743 9 6 0 1.042207 -1.233809 0.213949 10 1 0 1.060495 -1.276491 1.285862 11 1 0 1.158566 -2.170816 -0.295011 12 6 0 1.324276 -0.049220 -0.424630 13 1 0 1.396015 -0.067013 -1.496081 14 6 0 1.127265 1.169604 0.181998 15 1 0 1.165019 1.246033 1.251123 16 1 0 1.300897 2.079846 -0.359049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5140941 3.8481364 2.4337760 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 230.0187070711 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) = -231.597232400 A.U. after 12 cycles Convg = 0.9193D-08 -V/T = 2.0013 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 0.000338898 0.003885765 -0.007507269 2 1 -0.000383204 -0.000052080 0.001120800 3 1 0.000053820 -0.000656352 0.002948694 4 6 -0.000297308 -0.006359493 0.017376007 5 1 -0.000105213 0.000854115 0.004186042 6 6 0.000608899 0.004409520 -0.007163544 7 1 0.000595300 0.000189747 0.000764994 8 1 -0.000110847 -0.000483515 0.003345471 9 6 -0.000555462 0.002352875 0.007490783 10 1 -0.000531567 -0.000510817 -0.002129237 11 1 0.000222776 -0.000320380 -0.002673069 12 6 0.000121248 -0.005196482 -0.017783718 13 1 0.000123702 0.001346472 -0.002713065 14 6 -0.000184468 0.001749455 0.007306533 15 1 0.000323618 -0.000680547 -0.002430232 16 1 -0.000220194 -0.000528282 -0.002139191 ------------------------------------------------------------------- Cartesian Forces: Max 0.017783718 RMS 0.004612098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003448014 RMS 0.000586736 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03582 0.00333 0.00370 0.00472 0.00861 Eigenvalues --- 0.00949 0.01019 0.01035 0.01074 0.01114 Eigenvalues --- 0.01126 0.01185 0.01258 0.01289 0.01341 Eigenvalues --- 0.01456 0.01610 0.02143 0.02182 0.02573 Eigenvalues --- 0.04215 0.04472 0.04723 0.04743 0.04788 Eigenvalues --- 0.05106 0.05181 0.07330 0.18845 0.22790 Eigenvalues --- 0.23382 0.25636 0.26975 0.27156 0.27294 Eigenvalues --- 0.27768 0.28054 0.28305 0.29370 0.33804 Eigenvalues --- 0.35031 0.35787 Eigenvectors required to have negative eigenvalues: R4 R20 R23 R22 R8 1 0.29045 -0.28661 -0.17680 -0.17600 0.16855 R6 R9 R24 R5 D34 1 0.16058 0.15991 -0.14344 0.14022 0.13319 RFO step: Lambda0=1.330953572D-08 Lambda=-5.61604757D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.611 Iteration 1 RMS(Cart)= 0.01269393 RMS(Int)= 0.00030291 Iteration 2 RMS(Cart)= 0.00019231 RMS(Int)= 0.00020056 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02913 0.00001 0.00000 0.00056 0.00052 2.02965 R2 2.02689 -0.00005 0.00000 0.00116 0.00132 2.02821 R3 2.59793 -0.00019 0.00000 0.00474 0.00505 2.60298 R4 4.12975 -0.00022 0.00000 -0.02841 -0.02835 4.10141 R5 4.67147 0.00037 0.00000 -0.01672 -0.01659 4.65488 R6 4.82036 0.00055 0.00000 0.01227 0.01228 4.83263 R7 5.24018 0.00068 0.00000 0.01710 0.01693 5.25711 R8 4.73230 -0.00023 0.00000 -0.04252 -0.04248 4.68982 R9 4.80544 0.00061 0.00000 0.01946 0.01944 4.82488 R10 2.03039 0.00035 0.00000 0.00126 0.00133 2.03172 R11 2.59682 -0.00017 0.00000 0.00471 0.00502 2.60184 R12 5.19168 0.00118 0.00000 0.03883 0.03865 5.23032 R13 4.95385 0.00273 0.00000 0.09870 0.09880 5.05265 R14 5.46095 0.00303 0.00000 0.12575 0.12587 5.58681 R15 5.18395 0.00106 0.00000 0.03839 0.03824 5.22219 R16 5.32903 0.00345 0.00000 0.16614 0.16595 5.49498 R17 2.03015 -0.00005 0.00000 0.00032 0.00033 2.03048 R18 2.02627 -0.00010 0.00000 0.00141 0.00161 2.02788 R19 5.24787 0.00081 0.00000 0.01812 0.01792 5.26579 R20 4.13010 -0.00019 0.00000 -0.02778 -0.02771 4.10239 R21 4.64571 0.00054 0.00000 -0.00964 -0.00948 4.63623 R22 4.84960 0.00030 0.00000 0.00337 0.00341 4.85302 R23 4.76077 -0.00040 0.00000 -0.05025 -0.05025 4.71052 R24 4.77866 0.00085 0.00000 0.02834 0.02829 4.80695 R25 2.02752 0.00020 0.00000 0.00106 0.00085 2.02837 R26 2.02700 -0.00006 0.00000 0.00112 0.00123 2.02823 R27 2.59835 0.00000 0.00000 0.00443 0.00455 2.60291 R28 2.02956 0.00068 0.00000 0.00132 0.00086 2.03042 R29 2.59955 -0.00004 0.00000 0.00421 0.00432 2.60387 R30 2.02677 0.00021 0.00000 0.00120 0.00098 2.02774 R31 2.02776 -0.00002 0.00000 0.00077 0.00084 2.02860 A1 2.02433 -0.00022 0.00000 -0.00747 -0.00760 2.01672 A2 2.09138 -0.00025 0.00000 -0.00546 -0.00558 2.08580 A3 1.19548 -0.00002 0.00000 -0.01164 -0.01156 1.18392 A4 1.81244 -0.00007 0.00000 -0.00984 -0.00990 1.80254 A5 1.90262 -0.00014 0.00000 -0.01239 -0.01244 1.89018 A6 2.10229 0.00001 0.00000 -0.00495 -0.00596 2.09632 A7 1.88686 0.00036 0.00000 0.02065 0.02055 1.90741 A8 1.25617 0.00057 0.00000 0.02787 0.02805 1.28422 A9 1.92634 0.00053 0.00000 0.02689 0.02708 1.95342 A10 1.91847 0.00064 0.00000 0.02839 0.02827 1.94673 A11 1.94635 0.00070 0.00000 0.02756 0.02765 1.97400 A12 0.74048 -0.00010 0.00000 -0.00121 -0.00134 0.73914 A13 0.82540 -0.00012 0.00000 -0.00124 -0.00136 0.82404 A14 0.82005 -0.00012 0.00000 -0.00282 -0.00290 0.81715 A15 2.04712 -0.00013 0.00000 -0.00104 -0.00066 2.04646 A16 2.13429 -0.00007 0.00000 -0.00549 -0.00649 2.12780 A17 1.59416 -0.00071 0.00000 -0.03233 -0.03242 1.56174 A18 1.73176 -0.00064 0.00000 -0.02703 -0.02695 1.70481 A19 2.04522 -0.00013 0.00000 -0.00113 -0.00079 2.04443 A20 1.80083 0.00022 0.00000 0.02934 0.02924 1.83007 A21 1.17769 0.00051 0.00000 0.04875 0.04860 1.22629 A22 1.77640 0.00027 0.00000 0.03240 0.03229 1.80869 A23 1.71289 -0.00053 0.00000 -0.02331 -0.02331 1.68959 A24 1.61508 -0.00070 0.00000 -0.03468 -0.03471 1.58037 A25 0.76195 -0.00026 0.00000 -0.01298 -0.01297 0.74898 A26 0.90685 -0.00024 0.00000 -0.00649 -0.00651 0.90034 A27 0.76304 -0.00026 0.00000 -0.01302 -0.01301 0.75003 A28 2.08806 -0.00025 0.00000 -0.00485 -0.00497 2.08309 A29 2.10643 0.00001 0.00000 -0.00529 -0.00634 2.10009 A30 1.94165 0.00053 0.00000 0.02526 0.02508 1.96673 A31 1.91825 0.00069 0.00000 0.02998 0.03012 1.94836 A32 2.02485 -0.00020 0.00000 -0.00728 -0.00737 2.01749 A33 1.88802 -0.00020 0.00000 -0.01358 -0.01364 1.87438 A34 1.20845 -0.00010 0.00000 -0.01563 -0.01556 1.19288 A35 1.84980 -0.00017 0.00000 -0.01639 -0.01645 1.83336 A36 1.93982 0.00058 0.00000 0.02768 0.02789 1.96771 A37 1.84797 0.00051 0.00000 0.02702 0.02693 1.87490 A38 1.24415 0.00067 0.00000 0.03149 0.03166 1.27581 A39 0.82705 -0.00016 0.00000 -0.00196 -0.00207 0.82498 A40 0.81653 -0.00012 0.00000 -0.00226 -0.00235 0.81418 A41 0.73938 -0.00008 0.00000 -0.00100 -0.00112 0.73826 A42 0.73770 -0.00010 0.00000 0.00014 0.00001 0.73770 A43 0.82790 -0.00021 0.00000 -0.00174 -0.00186 0.82604 A44 1.16841 0.00024 0.00000 -0.00010 0.00000 1.16841 A45 1.86325 0.00040 0.00000 0.02131 0.02128 1.88454 A46 1.96118 0.00034 0.00000 0.01779 0.01764 1.97882 A47 0.82519 -0.00021 0.00000 -0.00553 -0.00565 0.81954 A48 1.80985 0.00013 0.00000 -0.00052 -0.00053 1.80931 A49 1.26290 0.00055 0.00000 0.02465 0.02483 1.28773 A50 1.94459 0.00048 0.00000 0.02087 0.02089 1.96548 A51 1.84879 0.00010 0.00000 0.00238 0.00231 1.85110 A52 1.96632 0.00039 0.00000 0.01814 0.01828 1.98461 A53 2.02355 -0.00019 0.00000 -0.00717 -0.00745 2.01610 A54 2.08836 -0.00024 0.00000 -0.00546 -0.00579 2.08257 A55 2.10594 -0.00002 0.00000 -0.00513 -0.00574 2.10020 A56 0.76862 -0.00033 0.00000 -0.01379 -0.01384 0.75477 A57 0.89741 -0.00022 0.00000 -0.00294 -0.00305 0.89435 A58 1.83992 0.00000 0.00000 0.01417 0.01405 1.85398 A59 1.70786 -0.00050 0.00000 -0.01762 -0.01763 1.69023 A60 0.76740 -0.00034 0.00000 -0.01381 -0.01386 0.75354 A61 1.59727 -0.00062 0.00000 -0.02776 -0.02777 1.56950 A62 1.23794 0.00031 0.00000 0.03058 0.03052 1.26846 A63 1.57575 -0.00061 0.00000 -0.02497 -0.02506 1.55070 A64 1.68929 -0.00041 0.00000 -0.01436 -0.01443 1.67487 A65 1.86425 -0.00006 0.00000 0.01107 0.01095 1.87521 A66 2.05189 -0.00013 0.00000 -0.00245 -0.00234 2.04955 A67 2.12839 -0.00008 0.00000 -0.00316 -0.00372 2.12466 A68 2.05351 -0.00011 0.00000 -0.00232 -0.00220 2.05131 A69 0.82593 -0.00019 0.00000 -0.00092 -0.00106 0.82487 A70 0.82858 -0.00023 0.00000 -0.00620 -0.00631 0.82227 A71 1.86480 0.00013 0.00000 0.00244 0.00239 1.86719 A72 1.95363 0.00030 0.00000 0.01674 0.01686 1.97049 A73 0.73790 -0.00012 0.00000 0.00027 0.00011 0.73801 A74 1.93798 0.00044 0.00000 0.02063 0.02054 1.95852 A75 1.15725 0.00031 0.00000 0.00256 0.00266 1.15991 A76 1.90243 0.00022 0.00000 0.01466 0.01460 1.91703 A77 1.97293 0.00048 0.00000 0.01796 0.01796 1.99089 A78 1.77334 0.00022 0.00000 0.00513 0.00509 1.77843 A79 1.27609 0.00042 0.00000 0.02035 0.02054 1.29663 A80 2.09172 -0.00024 0.00000 -0.00587 -0.00619 2.08554 A81 2.10141 -0.00001 0.00000 -0.00452 -0.00509 2.09632 A82 2.02248 -0.00019 0.00000 -0.00713 -0.00740 2.01508 D1 -3.04937 0.00048 0.00000 0.03319 0.03312 -3.01625 D2 0.45747 0.00154 0.00000 0.05714 0.05698 0.51445 D3 2.09547 0.00027 0.00000 -0.00483 -0.00458 2.09089 D4 1.34096 0.00059 0.00000 0.01160 0.01152 1.35248 D5 -0.30292 -0.00092 0.00000 -0.02031 -0.02028 -0.32321 D6 -3.07927 0.00014 0.00000 0.00365 0.00358 -3.07569 D7 -1.44127 -0.00114 0.00000 -0.05833 -0.05798 -1.49925 D8 -2.19578 -0.00081 0.00000 -0.04190 -0.04188 -2.23766 D9 1.90709 0.00025 0.00000 0.03392 0.03419 1.94128 D10 -0.86925 0.00131 0.00000 0.05787 0.05805 -0.81120 D11 0.76875 0.00003 0.00000 -0.00410 -0.00350 0.76524 D12 0.01424 0.00036 0.00000 0.01232 0.01259 0.02683 D13 1.11318 0.00015 0.00000 0.02632 0.02633 1.13950 D14 -1.66316 0.00121 0.00000 0.05027 0.05019 -1.61298 D15 -0.02517 -0.00007 0.00000 -0.01170 -0.01137 -0.03654 D16 -0.77967 0.00025 0.00000 0.00473 0.00473 -0.77495 D17 -2.52373 0.00010 0.00000 0.00350 0.00362 -2.52011 D18 -1.47590 -0.00013 0.00000 -0.01023 -0.01031 -1.48621 D19 3.07193 -0.00002 0.00000 -0.01323 -0.01323 3.05870 D20 -1.08878 -0.00036 0.00000 -0.01826 -0.01832 -1.10710 D21 1.51700 0.00010 0.00000 0.00267 0.00300 1.52000 D22 2.56483 -0.00013 0.00000 -0.01106 -0.01093 2.55390 D23 0.82948 -0.00002 0.00000 -0.01406 -0.01385 0.81562 D24 2.95195 -0.00036 0.00000 -0.01908 -0.01894 2.93301 D25 -3.08670 0.00010 0.00000 0.00712 0.00719 -3.07951 D26 -2.03887 -0.00013 0.00000 -0.00661 -0.00674 -2.04561 D27 2.50896 -0.00003 0.00000 -0.00962 -0.00967 2.49929 D28 -1.65175 -0.00036 0.00000 -0.01464 -0.01475 -1.66650 D29 2.16397 0.00011 0.00000 0.00676 0.00691 2.17088 D30 -3.07139 -0.00012 0.00000 -0.00696 -0.00702 -3.07840 D31 1.47644 -0.00002 0.00000 -0.00997 -0.00994 1.46650 D32 -2.68427 -0.00035 0.00000 -0.01499 -0.01502 -2.69929 D33 -0.44157 -0.00148 0.00000 -0.05563 -0.05546 -0.49702 D34 3.09113 -0.00013 0.00000 -0.00290 -0.00282 3.08831 D35 0.91116 -0.00141 0.00000 -0.06288 -0.06304 0.84812 D36 1.70326 -0.00130 0.00000 -0.05514 -0.05503 1.64823 D37 3.06490 -0.00043 0.00000 -0.03171 -0.03165 3.03325 D38 0.31442 0.00093 0.00000 0.02101 0.02099 0.33541 D39 -1.86556 -0.00035 0.00000 -0.03897 -0.03924 -1.90479 D40 -1.07345 -0.00024 0.00000 -0.03122 -0.03122 -1.10468 D41 -1.30864 -0.00052 0.00000 -0.01156 -0.01152 -1.32016 D42 2.22406 0.00083 0.00000 0.04116 0.04111 2.26517 D43 0.04409 -0.00045 0.00000 -0.01881 -0.01911 0.02498 D44 0.83619 -0.00034 0.00000 -0.01107 -0.01110 0.82509 D45 -2.06806 -0.00020 0.00000 0.00517 0.00494 -2.06312 D46 1.46465 0.00116 0.00000 0.05790 0.05757 1.52222 D47 -0.71533 -0.00012 0.00000 -0.00208 -0.00265 -0.71798 D48 0.07677 -0.00001 0.00000 0.00566 0.00536 0.08214 D49 -2.51948 0.00009 0.00000 0.01357 0.01365 -2.50582 D50 -1.49499 0.00017 0.00000 0.01752 0.01754 -1.47745 D51 -3.13748 0.00013 0.00000 0.02160 0.02165 -3.11583 D52 -0.90794 0.00023 0.00000 0.02660 0.02653 -0.88141 D53 1.66068 0.00035 0.00000 0.01416 0.01430 1.67498 D54 2.68516 0.00043 0.00000 0.01810 0.01819 2.70335 D55 1.04267 0.00039 0.00000 0.02219 0.02230 1.06497 D56 -3.01097 0.00049 0.00000 0.02719 0.02717 -2.98380 D57 -3.13697 -0.00017 0.00000 -0.01495 -0.01491 3.13131 D58 -2.11248 -0.00009 0.00000 -0.01100 -0.01102 -2.12350 D59 2.52821 -0.00013 0.00000 -0.00692 -0.00691 2.52130 D60 -1.52543 -0.00003 0.00000 -0.00192 -0.00204 -1.52746 D61 2.10981 -0.00005 0.00000 -0.00436 -0.00423 2.10557 D62 3.13429 0.00003 0.00000 -0.00042 -0.00034 3.13395 D63 1.49180 -0.00001 0.00000 0.00367 0.00376 1.49556 D64 -2.56184 0.00009 0.00000 0.00867 0.00864 -2.55320 D65 -1.64642 -0.00039 0.00000 -0.01484 -0.01504 -1.66147 D66 -2.67048 -0.00043 0.00000 -0.01893 -0.01903 -2.68951 D67 -1.09218 -0.00032 0.00000 -0.01588 -0.01602 -1.10819 D68 2.95965 -0.00038 0.00000 -0.02020 -0.02021 2.93944 D69 2.53267 -0.00012 0.00000 -0.01469 -0.01479 2.51788 D70 1.50861 -0.00017 0.00000 -0.01879 -0.01878 1.48984 D71 3.08692 -0.00005 0.00000 -0.01573 -0.01576 3.07116 D72 0.85556 -0.00011 0.00000 -0.02005 -0.01995 0.83561 D73 -2.04676 -0.00007 0.00000 -0.00267 -0.00284 -2.04960 D74 -3.07082 -0.00012 0.00000 -0.00676 -0.00683 -3.07765 D75 -1.49252 0.00000 0.00000 -0.00371 -0.00381 -1.49633 D76 2.55931 -0.00006 0.00000 -0.00803 -0.00800 2.55131 D77 -3.08125 0.00005 0.00000 0.00785 0.00777 -3.07348 D78 2.17788 0.00001 0.00000 0.00376 0.00378 2.18166 D79 -2.52701 0.00012 0.00000 0.00681 0.00679 -2.52021 D80 1.52482 0.00006 0.00000 0.00249 0.00260 1.52742 D81 1.47478 0.00012 0.00000 0.01065 0.01071 1.48549 D82 2.52480 -0.00010 0.00000 -0.00305 -0.00320 2.52161 D83 1.03913 0.00045 0.00000 0.02512 0.02514 1.06427 D84 -3.12311 0.00011 0.00000 0.01991 0.01988 -3.10323 D85 -2.56639 0.00013 0.00000 0.01109 0.01098 -2.55541 D86 -1.51636 -0.00008 0.00000 -0.00261 -0.00293 -1.51929 D87 -3.00203 0.00046 0.00000 0.02557 0.02541 -2.97662 D88 -0.88109 0.00013 0.00000 0.02035 0.02015 -0.86094 D89 2.10313 0.00000 0.00000 -0.00110 -0.00096 2.10217 D90 -3.13003 -0.00022 0.00000 -0.01480 -0.01487 3.13828 D91 1.66748 0.00032 0.00000 0.01338 0.01347 1.68095 D92 -2.49476 -0.00001 0.00000 0.00816 0.00821 -2.48655 D93 3.13495 0.00003 0.00000 -0.00034 -0.00027 3.13468 D94 -2.09821 -0.00019 0.00000 -0.01405 -0.01418 -2.11239 D95 2.69931 0.00036 0.00000 0.01413 0.01416 2.71346 D96 -1.46294 0.00003 0.00000 0.00891 0.00890 -1.45404 D97 -0.72598 -0.00002 0.00000 -0.00145 -0.00170 -0.72768 D98 0.03826 -0.00042 0.00000 -0.01818 -0.01843 0.01984 D99 -1.93398 -0.00005 0.00000 -0.02152 -0.02168 -1.95566 D100 0.86718 -0.00113 0.00000 -0.04835 -0.04850 0.81868 D101 0.07197 0.00002 0.00000 0.00532 0.00511 0.07708 D102 0.83621 -0.00038 0.00000 -0.01141 -0.01161 0.82460 D103 -1.13603 -0.00001 0.00000 -0.01475 -0.01486 -1.15090 D104 1.66512 -0.00109 0.00000 -0.04158 -0.04168 1.62344 D105 -2.04098 -0.00040 0.00000 -0.00838 -0.00840 -2.04939 D106 -1.27674 -0.00080 0.00000 -0.02511 -0.02513 -1.30186 D107 3.03420 -0.00044 0.00000 -0.02845 -0.02838 3.00582 D108 -0.44783 -0.00152 0.00000 -0.05528 -0.05520 -0.50303 D109 1.49633 0.00094 0.00000 0.04469 0.04451 1.54084 D110 2.26058 0.00054 0.00000 0.02796 0.02779 2.28837 D111 0.28833 0.00091 0.00000 0.02462 0.02454 0.31287 D112 3.08949 -0.00017 0.00000 -0.00221 -0.00228 3.08721 D113 0.01932 0.00031 0.00000 0.01186 0.01207 0.03139 D114 -0.77908 0.00028 0.00000 0.00485 0.00504 -0.77405 D115 1.31079 0.00083 0.00000 0.02353 0.02352 1.33430 D116 -2.23320 -0.00049 0.00000 -0.02794 -0.02781 -2.26101 D117 0.77907 -0.00009 0.00000 -0.00463 -0.00435 0.77473 D118 -0.01933 -0.00011 0.00000 -0.01164 -0.01138 -0.03071 D119 2.07054 0.00044 0.00000 0.00704 0.00710 2.07764 D120 -1.47345 -0.00088 0.00000 -0.04444 -0.04422 -1.51767 D121 -0.82602 0.00103 0.00000 0.04376 0.04390 -0.78212 D122 -1.62442 0.00100 0.00000 0.03675 0.03687 -1.58755 D123 0.46545 0.00155 0.00000 0.05543 0.05535 0.52080 D124 -3.07854 0.00024 0.00000 0.00395 0.00402 -3.07451 D125 1.97484 -0.00005 0.00000 0.01688 0.01703 1.99187 D126 1.17644 -0.00008 0.00000 0.00987 0.01000 1.18644 D127 -3.01687 0.00047 0.00000 0.02855 0.02848 -2.98839 D128 -0.27768 -0.00085 0.00000 -0.02292 -0.02285 -0.30052 Item Value Threshold Converged? Maximum Force 0.003448 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.128096 0.001800 NO RMS Displacement 0.012715 0.001200 NO Predicted change in Energy=-2.845241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305100 0.340644 0.043598 2 1 0 1.203808 -0.728427 0.063585 3 1 0 0.400607 0.894471 0.208219 4 6 0 2.526248 0.911819 0.326249 5 1 0 2.560599 1.982929 0.412654 6 6 0 3.711803 0.265046 0.058264 7 1 0 3.738747 -0.809083 0.063877 8 1 0 4.649287 0.753249 0.243570 9 6 0 1.331516 0.435571 -2.124535 10 1 0 1.263445 -0.631430 -2.219358 11 1 0 0.413105 0.972013 -2.268458 12 6 0 2.541397 1.056418 -2.343543 13 1 0 2.549427 2.130579 -2.367164 14 6 0 3.738114 0.415581 -2.107240 15 1 0 3.797166 -0.650254 -2.216389 16 1 0 4.664848 0.943788 -2.227822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074045 0.000000 3 H 1.073281 1.816549 0.000000 4 C 1.377438 2.123263 2.128986 0.000000 5 H 2.099900 3.051915 2.427364 1.075139 0.000000 6 C 2.407935 2.697602 3.373823 1.376834 2.098091 7 H 2.691640 2.536222 3.750482 2.121438 3.050412 8 H 3.375474 3.754875 4.251173 2.130557 2.429675 9 C 2.170371 2.481747 2.553218 2.767768 3.215944 10 H 2.463257 2.285782 2.994327 3.233637 3.930010 11 H 2.557320 2.992513 2.477922 3.346864 3.580788 12 C 2.781943 3.281628 3.334771 2.673747 2.907819 13 H 3.250230 3.986621 3.574631 2.956415 2.783759 14 C 3.248273 3.527598 4.090188 2.763465 3.192646 15 H 3.507109 3.453969 4.449889 3.243503 3.921049 16 H 4.100127 4.475002 4.911260 3.331352 3.532675 6 7 8 9 10 6 C 0.000000 7 H 1.074482 0.000000 8 H 1.073107 1.817211 0.000000 9 C 3.234108 3.483257 4.088575 0.000000 10 H 3.462035 3.372217 4.409907 1.073367 0.000000 11 H 4.098151 4.435311 4.929846 1.073295 1.815632 12 C 2.786537 3.272524 3.350860 1.377400 2.120711 13 H 3.273230 3.995755 3.622483 2.101245 3.050294 14 C 2.170889 2.492700 2.543731 2.406743 2.689385 15 H 2.453387 2.286538 2.957589 2.695716 2.533793 16 H 2.568107 3.030199 2.478775 3.373434 3.748456 11 12 13 14 15 11 H 0.000000 12 C 2.131288 0.000000 13 H 2.432260 1.074451 0.000000 14 C 3.375098 1.377911 2.102797 0.000000 15 H 3.753176 2.122699 3.051658 1.073036 0.000000 16 H 4.252031 2.129582 2.429587 1.073489 1.814930 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 -1.113840 -1.186584 0.170285 2 1 0 -1.200677 -1.264774 1.237955 3 1 0 -1.270119 -2.097828 -0.374822 4 6 0 -1.327605 0.029367 -0.440537 5 1 0 -1.348671 0.043447 -1.515377 6 6 0 -1.065924 1.220713 0.198124 7 1 0 -1.135148 1.270408 1.269221 8 1 0 -1.195436 2.152316 -0.318500 9 6 0 1.055978 -1.219969 0.206174 10 1 0 1.084750 -1.268061 1.278076 11 1 0 1.206137 -2.152980 -0.302652 12 6 0 1.345436 -0.029694 -0.423660 13 1 0 1.433606 -0.044916 -1.494380 14 6 0 1.104600 1.186123 0.178358 15 1 0 1.151280 1.264674 1.247496 16 1 0 1.282404 2.097986 -0.359478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5192770 3.8173632 2.4179319 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 229.5982121882 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) = -231.600086466 A.U. after 12 cycles Convg = 0.5427D-08 -V/T = 2.0015 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 0.000007186 0.003179841 -0.004609496 2 1 -0.000240338 -0.000054414 0.000368173 3 1 0.000115479 -0.000607153 0.001709093 4 6 -0.000162246 -0.004838099 0.009077083 5 1 -0.000126769 0.000416049 0.003832308 6 6 0.000587861 0.003512690 -0.004368014 7 1 0.000443551 0.000165301 0.000205517 8 1 -0.000222958 -0.000470618 0.001894872 9 6 -0.000462038 0.002065078 0.004662278 10 1 -0.000430075 -0.000510653 -0.000952803 11 1 0.000284473 -0.000282539 -0.001550482 12 6 0.000096506 -0.004300333 -0.009823077 13 1 0.000127870 0.001134100 -0.002538458 14 6 -0.000019857 0.001678261 0.004470666 15 1 0.000214004 -0.000668613 -0.001090632 16 1 -0.000212650 -0.000418898 -0.001287029 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823077 RMS 0.002778979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002313880 RMS 0.000377745 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03567 0.00331 0.00368 0.00443 0.00855 Eigenvalues --- 0.00952 0.01017 0.01032 0.01073 0.01110 Eigenvalues --- 0.01121 0.01181 0.01255 0.01283 0.01335 Eigenvalues --- 0.01476 0.01602 0.02134 0.02174 0.02558 Eigenvalues --- 0.04177 0.04442 0.04702 0.04719 0.04760 Eigenvalues --- 0.05031 0.05141 0.07182 0.18747 0.22743 Eigenvalues --- 0.23282 0.25561 0.26925 0.27119 0.27269 Eigenvalues --- 0.27739 0.28015 0.28237 0.29180 0.33715 Eigenvalues --- 0.34942 0.35665 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29216 -0.28802 -0.17701 -0.17636 0.16837 R6 R9 R24 R5 R3 1 0.16152 0.16089 -0.14453 0.14009 -0.13285 RFO step: Lambda0=6.456545831D-08 Lambda=-3.25477809D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01342297 RMS(Int)= 0.00028154 Iteration 2 RMS(Cart)= 0.00019617 RMS(Int)= 0.00017193 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00017193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00002 0.00000 0.00026 0.00019 2.02984 R2 2.02821 -0.00009 0.00000 0.00080 0.00094 2.02914 R3 2.60298 -0.00014 0.00000 0.00381 0.00405 2.60703 R4 4.10141 -0.00022 0.00000 -0.02800 -0.02788 4.07352 R5 4.65488 0.00012 0.00000 -0.02920 -0.02907 4.62581 R6 4.83263 0.00024 0.00000 0.00823 0.00827 4.84090 R7 5.25711 0.00032 0.00000 0.01391 0.01382 5.27093 R8 4.68982 -0.00029 0.00000 -0.04955 -0.04950 4.64033 R9 4.82488 0.00029 0.00000 0.01447 0.01449 4.83937 R10 2.03172 0.00024 0.00000 0.00111 0.00143 2.03315 R11 2.60184 -0.00016 0.00000 0.00397 0.00425 2.60609 R12 5.23032 0.00061 0.00000 0.02937 0.02922 5.25954 R13 5.05265 0.00156 0.00000 0.08486 0.08488 5.13753 R14 5.58681 0.00205 0.00000 0.12977 0.12971 5.71652 R15 5.22219 0.00056 0.00000 0.03071 0.03059 5.25278 R16 5.49498 0.00231 0.00000 0.16794 0.16754 5.66252 R17 2.03048 -0.00005 0.00000 -0.00003 -0.00004 2.03044 R18 2.02788 -0.00016 0.00000 0.00096 0.00113 2.02900 R19 5.26579 0.00037 0.00000 0.01267 0.01254 5.27833 R20 4.10239 -0.00019 0.00000 -0.02810 -0.02798 4.07441 R21 4.63623 0.00023 0.00000 -0.02337 -0.02322 4.61301 R22 4.85302 0.00013 0.00000 0.00166 0.00175 4.85477 R23 4.71052 -0.00039 0.00000 -0.05643 -0.05642 4.65410 R24 4.80695 0.00042 0.00000 0.02074 0.02071 4.82767 R25 2.02837 0.00024 0.00000 0.00089 0.00069 2.02906 R26 2.02823 -0.00010 0.00000 0.00082 0.00091 2.02915 R27 2.60291 -0.00002 0.00000 0.00377 0.00389 2.60680 R28 2.03042 0.00065 0.00000 0.00154 0.00134 2.03176 R29 2.60387 -0.00008 0.00000 0.00367 0.00377 2.60764 R30 2.02774 0.00026 0.00000 0.00106 0.00084 2.02858 R31 2.02860 -0.00004 0.00000 0.00058 0.00064 2.02924 A1 2.01672 -0.00015 0.00000 -0.00693 -0.00693 2.00979 A2 2.08580 -0.00021 0.00000 -0.00482 -0.00474 2.08105 A3 1.18392 -0.00011 0.00000 -0.01715 -0.01710 1.16681 A4 1.80254 -0.00009 0.00000 -0.01323 -0.01331 1.78923 A5 1.89018 -0.00017 0.00000 -0.01669 -0.01673 1.87345 A6 2.09632 0.00005 0.00000 -0.00391 -0.00476 2.09156 A7 1.90741 0.00023 0.00000 0.01774 0.01760 1.92501 A8 1.28422 0.00038 0.00000 0.02494 0.02508 1.30930 A9 1.95342 0.00039 0.00000 0.02562 0.02575 1.97917 A10 1.94673 0.00038 0.00000 0.02516 0.02503 1.97176 A11 1.97400 0.00045 0.00000 0.02405 0.02409 1.99809 A12 0.73914 -0.00003 0.00000 0.00006 -0.00005 0.73909 A13 0.82404 -0.00005 0.00000 -0.00001 -0.00010 0.82394 A14 0.81715 -0.00006 0.00000 -0.00231 -0.00239 0.81476 A15 2.04646 -0.00010 0.00000 0.00021 0.00062 2.04708 A16 2.12780 0.00002 0.00000 -0.00321 -0.00407 2.12372 A17 1.56174 -0.00043 0.00000 -0.02888 -0.02892 1.53282 A18 1.70481 -0.00035 0.00000 -0.02224 -0.02218 1.68263 A19 2.04443 -0.00009 0.00000 0.00044 0.00083 2.04527 A20 1.83007 0.00025 0.00000 0.03612 0.03602 1.86609 A21 1.22629 0.00044 0.00000 0.05697 0.05686 1.28315 A22 1.80869 0.00029 0.00000 0.03993 0.03983 1.84852 A23 1.68959 -0.00028 0.00000 -0.01891 -0.01895 1.67064 A24 1.58037 -0.00043 0.00000 -0.03256 -0.03253 1.54785 A25 0.74898 -0.00014 0.00000 -0.01250 -0.01248 0.73650 A26 0.90034 -0.00012 0.00000 -0.00463 -0.00467 0.89567 A27 0.75003 -0.00015 0.00000 -0.01270 -0.01268 0.73735 A28 2.08309 -0.00020 0.00000 -0.00431 -0.00427 2.07882 A29 2.10009 0.00004 0.00000 -0.00441 -0.00527 2.09483 A30 1.96673 0.00032 0.00000 0.02214 0.02194 1.98867 A31 1.94836 0.00046 0.00000 0.02825 0.02832 1.97669 A32 2.01749 -0.00014 0.00000 -0.00693 -0.00691 2.01058 A33 1.87438 -0.00018 0.00000 -0.01593 -0.01599 1.85838 A34 1.19288 -0.00015 0.00000 -0.02034 -0.02030 1.17258 A35 1.83336 -0.00016 0.00000 -0.01991 -0.01997 1.81339 A36 1.96771 0.00041 0.00000 0.02481 0.02495 1.99266 A37 1.87490 0.00033 0.00000 0.02411 0.02398 1.89888 A38 1.27581 0.00043 0.00000 0.02781 0.02793 1.30374 A39 0.82498 -0.00008 0.00000 -0.00039 -0.00046 0.82452 A40 0.81418 -0.00006 0.00000 -0.00165 -0.00173 0.81245 A41 0.73826 -0.00002 0.00000 0.00021 0.00011 0.73837 A42 0.73770 -0.00006 0.00000 0.00087 0.00076 0.73846 A43 0.82604 -0.00013 0.00000 -0.00062 -0.00070 0.82534 A44 1.16841 0.00007 0.00000 -0.00808 -0.00802 1.16039 A45 1.88454 0.00027 0.00000 0.01974 0.01968 1.90421 A46 1.97882 0.00018 0.00000 0.01612 0.01596 1.99478 A47 0.81954 -0.00012 0.00000 -0.00415 -0.00426 0.81528 A48 1.80931 0.00001 0.00000 -0.00780 -0.00783 1.80149 A49 1.28773 0.00036 0.00000 0.02212 0.02227 1.30999 A50 1.96548 0.00033 0.00000 0.02063 0.02063 1.98611 A51 1.85110 0.00000 0.00000 -0.00364 -0.00370 1.84740 A52 1.98461 0.00027 0.00000 0.01674 0.01685 2.00146 A53 2.01610 -0.00013 0.00000 -0.00654 -0.00665 2.00945 A54 2.08257 -0.00019 0.00000 -0.00417 -0.00431 2.07826 A55 2.10020 0.00003 0.00000 -0.00483 -0.00531 2.09489 A56 0.75477 -0.00022 0.00000 -0.01410 -0.01414 0.74063 A57 0.89435 -0.00011 0.00000 -0.00184 -0.00196 0.89240 A58 1.85398 0.00007 0.00000 0.02198 0.02187 1.87585 A59 1.69023 -0.00026 0.00000 -0.01510 -0.01511 1.67512 A60 0.75354 -0.00023 0.00000 -0.01385 -0.01390 0.73964 A61 1.56950 -0.00040 0.00000 -0.02715 -0.02714 1.54237 A62 1.26846 0.00030 0.00000 0.03970 0.03968 1.30814 A63 1.55070 -0.00038 0.00000 -0.02326 -0.02334 1.52735 A64 1.67487 -0.00021 0.00000 -0.01189 -0.01197 1.66289 A65 1.87521 0.00003 0.00000 0.01818 0.01808 1.89329 A66 2.04955 -0.00011 0.00000 -0.00122 -0.00103 2.04853 A67 2.12466 0.00003 0.00000 -0.00171 -0.00220 2.12246 A68 2.05131 -0.00011 0.00000 -0.00140 -0.00122 2.05009 A69 0.82487 -0.00013 0.00000 -0.00011 -0.00022 0.82465 A70 0.82227 -0.00014 0.00000 -0.00480 -0.00490 0.81737 A71 1.86719 0.00000 0.00000 -0.00496 -0.00502 1.86217 A72 1.97049 0.00023 0.00000 0.01759 0.01769 1.98818 A73 0.73801 -0.00008 0.00000 0.00096 0.00083 0.73884 A74 1.95852 0.00024 0.00000 0.01911 0.01902 1.97754 A75 1.15991 0.00012 0.00000 -0.00558 -0.00552 1.15440 A76 1.91703 0.00015 0.00000 0.01356 0.01347 1.93050 A77 1.99089 0.00030 0.00000 0.01631 0.01630 2.00719 A78 1.77843 0.00007 0.00000 -0.00153 -0.00159 1.77684 A79 1.29663 0.00029 0.00000 0.01926 0.01942 1.31605 A80 2.08554 -0.00020 0.00000 -0.00471 -0.00480 2.08073 A81 2.09632 0.00004 0.00000 -0.00422 -0.00471 2.09161 A82 2.01508 -0.00012 0.00000 -0.00638 -0.00649 2.00859 D1 -3.01625 0.00040 0.00000 0.03708 0.03702 -2.97923 D2 0.51445 0.00089 0.00000 0.04434 0.04427 0.55872 D3 2.09089 0.00012 0.00000 -0.01199 -0.01182 2.07907 D4 1.35248 0.00030 0.00000 0.00346 0.00342 1.35590 D5 -0.32321 -0.00043 0.00000 -0.00400 -0.00399 -0.32720 D6 -3.07569 0.00007 0.00000 0.00326 0.00326 -3.07243 D7 -1.49925 -0.00071 0.00000 -0.05307 -0.05284 -1.55209 D8 -2.23766 -0.00053 0.00000 -0.03762 -0.03760 -2.27526 D9 1.94128 0.00039 0.00000 0.04639 0.04662 1.98790 D10 -0.81120 0.00089 0.00000 0.05365 0.05387 -0.75733 D11 0.76524 0.00011 0.00000 -0.00268 -0.00222 0.76302 D12 0.02683 0.00030 0.00000 0.01278 0.01302 0.03985 D13 1.13950 0.00029 0.00000 0.03773 0.03774 1.17724 D14 -1.61298 0.00079 0.00000 0.04498 0.04499 -1.56799 D15 -0.03654 0.00001 0.00000 -0.01135 -0.01111 -0.04764 D16 -0.77495 0.00019 0.00000 0.00411 0.00413 -0.77082 D17 -2.52011 0.00009 0.00000 0.00266 0.00286 -2.51725 D18 -1.48621 -0.00010 0.00000 -0.01233 -0.01239 -1.49860 D19 3.05870 -0.00006 0.00000 -0.01872 -0.01875 3.03995 D20 -1.10710 -0.00026 0.00000 -0.01952 -0.01957 -1.12666 D21 1.52000 0.00013 0.00000 0.00568 0.00605 1.52605 D22 2.55390 -0.00006 0.00000 -0.00931 -0.00920 2.54470 D23 0.81562 -0.00002 0.00000 -0.01570 -0.01556 0.80006 D24 2.93301 -0.00022 0.00000 -0.01650 -0.01638 2.91664 D25 -3.07951 0.00009 0.00000 0.00773 0.00787 -3.07164 D26 -2.04561 -0.00010 0.00000 -0.00726 -0.00737 -2.05299 D27 2.49929 -0.00006 0.00000 -0.01366 -0.01374 2.48556 D28 -1.66650 -0.00026 0.00000 -0.01445 -0.01455 -1.68105 D29 2.17088 0.00008 0.00000 0.00644 0.00666 2.17754 D30 -3.07840 -0.00011 0.00000 -0.00855 -0.00859 -3.08699 D31 1.46650 -0.00007 0.00000 -0.01494 -0.01495 1.45155 D32 -2.69929 -0.00027 0.00000 -0.01574 -0.01577 -2.71506 D33 -0.49702 -0.00087 0.00000 -0.04504 -0.04497 -0.54199 D34 3.08831 -0.00007 0.00000 -0.00352 -0.00351 3.08481 D35 0.84812 -0.00096 0.00000 -0.05980 -0.06003 0.78809 D36 1.64823 -0.00084 0.00000 -0.05074 -0.05075 1.59749 D37 3.03325 -0.00038 0.00000 -0.03774 -0.03768 2.99557 D38 0.33541 0.00043 0.00000 0.00378 0.00378 0.33919 D39 -1.90479 -0.00046 0.00000 -0.05250 -0.05274 -1.95753 D40 -1.10468 -0.00034 0.00000 -0.04344 -0.04346 -1.14814 D41 -1.32016 -0.00028 0.00000 -0.00660 -0.00659 -1.32676 D42 2.26517 0.00053 0.00000 0.03492 0.03487 2.30005 D43 0.02498 -0.00037 0.00000 -0.02136 -0.02165 0.00333 D44 0.82509 -0.00025 0.00000 -0.01230 -0.01237 0.81272 D45 -2.06312 -0.00010 0.00000 0.00929 0.00915 -2.05397 D46 1.52222 0.00071 0.00000 0.05081 0.05061 1.57283 D47 -0.71798 -0.00019 0.00000 -0.00547 -0.00591 -0.72389 D48 0.08214 -0.00007 0.00000 0.00359 0.00337 0.08551 D49 -2.50582 0.00013 0.00000 0.01823 0.01840 -2.48742 D50 -1.47745 0.00018 0.00000 0.02196 0.02207 -1.45538 D51 -3.11583 0.00019 0.00000 0.03037 0.03050 -3.08534 D52 -0.88141 0.00021 0.00000 0.03087 0.03088 -0.85053 D53 1.67498 0.00026 0.00000 0.01428 0.01434 1.68932 D54 2.70335 0.00030 0.00000 0.01800 0.01801 2.72136 D55 1.06497 0.00032 0.00000 0.02641 0.02644 1.09140 D56 -2.98380 0.00034 0.00000 0.02691 0.02683 -2.95697 D57 3.13131 -0.00012 0.00000 -0.01652 -0.01653 3.11478 D58 -2.12350 -0.00007 0.00000 -0.01279 -0.01286 -2.13636 D59 2.52130 -0.00005 0.00000 -0.00439 -0.00443 2.51687 D60 -1.52746 -0.00003 0.00000 -0.00389 -0.00404 -1.53150 D61 2.10557 -0.00003 0.00000 -0.00458 -0.00448 2.10109 D62 3.13395 0.00002 0.00000 -0.00086 -0.00081 3.13313 D63 1.49556 0.00004 0.00000 0.00755 0.00761 1.50318 D64 -2.55320 0.00006 0.00000 0.00805 0.00800 -2.54520 D65 -1.66147 -0.00029 0.00000 -0.01552 -0.01566 -1.67712 D66 -2.68951 -0.00031 0.00000 -0.01948 -0.01952 -2.70903 D67 -1.10819 -0.00026 0.00000 -0.01843 -0.01851 -1.12670 D68 2.93944 -0.00026 0.00000 -0.01893 -0.01888 2.92056 D69 2.51788 -0.00015 0.00000 -0.01968 -0.01985 2.49804 D70 1.48984 -0.00017 0.00000 -0.02364 -0.02371 1.46613 D71 3.07116 -0.00011 0.00000 -0.02260 -0.02270 3.04846 D72 0.83561 -0.00011 0.00000 -0.02309 -0.02307 0.81254 D73 -2.04960 -0.00007 0.00000 -0.00453 -0.00467 -2.05427 D74 -3.07765 -0.00009 0.00000 -0.00849 -0.00853 -3.08618 D75 -1.49633 -0.00003 0.00000 -0.00745 -0.00752 -1.50385 D76 2.55131 -0.00003 0.00000 -0.00794 -0.00789 2.54342 D77 -3.07348 0.00001 0.00000 0.00705 0.00703 -3.06645 D78 2.18166 -0.00001 0.00000 0.00309 0.00317 2.18482 D79 -2.52021 0.00005 0.00000 0.00413 0.00418 -2.51603 D80 1.52742 0.00005 0.00000 0.00364 0.00381 1.53123 D81 1.48549 0.00010 0.00000 0.01259 0.01263 1.49812 D82 2.52161 -0.00008 0.00000 -0.00287 -0.00307 2.51854 D83 1.06427 0.00034 0.00000 0.02753 0.02753 1.09181 D84 -3.10323 0.00014 0.00000 0.02677 0.02678 -3.07645 D85 -2.55541 0.00006 0.00000 0.00921 0.00911 -2.54629 D86 -1.51929 -0.00012 0.00000 -0.00625 -0.00658 -1.52588 D87 -2.97662 0.00030 0.00000 0.02416 0.02402 -2.95260 D88 -0.86094 0.00011 0.00000 0.02339 0.02327 -0.83767 D89 2.10217 -0.00001 0.00000 -0.00227 -0.00216 2.10000 D90 3.13828 -0.00019 0.00000 -0.01773 -0.01786 3.12042 D91 1.68095 0.00023 0.00000 0.01268 0.01274 1.69369 D92 -2.48655 0.00003 0.00000 0.01191 0.01199 -2.47456 D93 3.13468 0.00004 0.00000 -0.00091 -0.00086 3.13382 D94 -2.11239 -0.00014 0.00000 -0.01637 -0.01656 -2.12895 D95 2.71346 0.00028 0.00000 0.01404 0.01404 2.72751 D96 -1.45404 0.00008 0.00000 0.01327 0.01329 -1.44075 D97 -0.72768 -0.00006 0.00000 -0.00314 -0.00333 -0.73101 D98 0.01984 -0.00033 0.00000 -0.02001 -0.02026 -0.00042 D99 -1.95566 -0.00020 0.00000 -0.03373 -0.03387 -1.98953 D100 0.81868 -0.00077 0.00000 -0.04727 -0.04746 0.77122 D101 0.07708 -0.00003 0.00000 0.00453 0.00440 0.08148 D102 0.82460 -0.00030 0.00000 -0.01233 -0.01254 0.81207 D103 -1.15090 -0.00017 0.00000 -0.02606 -0.02615 -1.17705 D104 1.62344 -0.00073 0.00000 -0.03959 -0.03974 1.58371 D105 -2.04939 -0.00018 0.00000 0.00014 0.00015 -2.04924 D106 -1.30186 -0.00045 0.00000 -0.01673 -0.01678 -1.31865 D107 3.00582 -0.00032 0.00000 -0.03045 -0.03040 2.97542 D108 -0.50303 -0.00088 0.00000 -0.04399 -0.04398 -0.54701 D109 1.54084 0.00059 0.00000 0.04085 0.04075 1.58159 D110 2.28837 0.00032 0.00000 0.02398 0.02382 2.31218 D111 0.31287 0.00046 0.00000 0.01026 0.01020 0.32307 D112 3.08721 -0.00011 0.00000 -0.00328 -0.00339 3.08382 D113 0.03139 0.00023 0.00000 0.01170 0.01189 0.04327 D114 -0.77405 0.00023 0.00000 0.00406 0.00423 -0.76982 D115 1.33430 0.00044 0.00000 0.01292 0.01293 1.34723 D116 -2.26101 -0.00031 0.00000 -0.02670 -0.02657 -2.28758 D117 0.77473 -0.00003 0.00000 -0.00490 -0.00469 0.77004 D118 -0.03071 -0.00003 0.00000 -0.01254 -0.01235 -0.04306 D119 2.07764 0.00017 0.00000 -0.00368 -0.00365 2.07400 D120 -1.51767 -0.00057 0.00000 -0.04330 -0.04314 -1.56081 D121 -0.78212 0.00069 0.00000 0.04138 0.04155 -0.74056 D122 -1.58755 0.00068 0.00000 0.03374 0.03389 -1.55366 D123 0.52080 0.00089 0.00000 0.04260 0.04260 0.56339 D124 -3.07451 0.00015 0.00000 0.00299 0.00310 -3.07141 D125 1.99187 0.00012 0.00000 0.02787 0.02799 2.01987 D126 1.18644 0.00011 0.00000 0.02023 0.02033 1.20677 D127 -2.98839 0.00032 0.00000 0.02909 0.02903 -2.95936 D128 -0.30052 -0.00042 0.00000 -0.01053 -0.01046 -0.31099 Item Value Threshold Converged? Maximum Force 0.002314 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.136843 0.001800 NO RMS Displacement 0.013438 0.001200 NO Predicted change in Energy=-1.705902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305616 0.345764 0.035060 2 1 0 1.203237 -0.723474 0.041446 3 1 0 0.400775 0.892018 0.224439 4 6 0 2.525441 0.907733 0.350445 5 1 0 2.556958 1.974706 0.485068 6 6 0 3.713575 0.275181 0.050310 7 1 0 3.746646 -0.798746 0.042990 8 1 0 4.648311 0.759885 0.260468 9 6 0 1.329582 0.437825 -2.118455 10 1 0 1.254683 -0.629407 -2.209606 11 1 0 0.414407 0.974915 -2.282740 12 6 0 2.541925 1.048209 -2.364535 13 1 0 2.552535 2.121880 -2.420124 14 6 0 3.738192 0.412792 -2.101237 15 1 0 3.798973 -0.653884 -2.205464 16 1 0 4.664362 0.937519 -2.242557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074147 0.000000 3 H 1.073776 1.813076 0.000000 4 C 1.379583 2.122389 2.128458 0.000000 5 H 2.102811 3.051153 2.426781 1.075894 0.000000 6 C 2.409041 2.701700 3.374234 1.379081 2.101229 7 H 2.696033 2.544523 3.753193 2.120835 3.050054 8 H 3.375784 3.757241 4.249744 2.129914 2.428990 9 C 2.155615 2.455556 2.560884 2.783228 3.262942 10 H 2.447872 2.253604 2.994740 3.245225 3.967190 11 H 2.561695 2.984731 2.508586 3.375595 3.640174 12 C 2.789256 3.274094 3.363288 2.718662 2.996475 13 H 3.276785 3.996995 3.624410 3.025052 2.908921 14 C 3.238160 3.508302 4.095947 2.779653 3.244051 15 H 3.498010 3.433845 4.454435 3.254720 3.961193 16 H 4.101084 4.467097 4.926085 3.361477 3.599562 6 7 8 9 10 6 C 0.000000 7 H 1.074461 0.000000 8 H 1.073703 1.813734 0.000000 9 C 3.226983 3.470325 4.095969 0.000000 10 H 3.460007 3.363442 4.421325 1.073733 0.000000 11 H 4.100885 4.433814 4.943692 1.073778 1.812528 12 C 2.793173 3.264778 3.377964 1.379457 2.120234 13 H 3.295657 4.002860 3.665090 2.103011 3.049314 14 C 2.156084 2.462845 2.554690 2.408802 2.695503 15 H 2.441100 2.253724 2.966638 2.701350 2.544411 16 H 2.569032 3.013394 2.509372 3.374293 3.752633 11 12 13 14 15 11 H 0.000000 12 C 2.130351 0.000000 13 H 2.430225 1.075161 0.000000 14 C 3.375866 1.379904 2.104389 0.000000 15 H 3.756892 2.121932 3.050336 1.073478 0.000000 16 H 4.250309 2.128819 2.427767 1.073825 1.811860 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 -1.096023 -1.194046 0.171590 2 1 0 -1.163173 -1.274273 1.240629 3 1 0 -1.273986 -2.106010 -0.366598 4 6 0 -1.354609 0.019959 -0.430554 5 1 0 -1.429828 0.032185 -1.503746 6 6 0 -1.064906 1.214687 0.194396 7 1 0 -1.115806 1.269680 1.266241 8 1 0 -1.228629 2.143229 -0.319260 9 6 0 1.059331 -1.214515 0.198199 10 1 0 1.090233 -1.269242 1.270092 11 1 0 1.233704 -2.143605 -0.311099 12 6 0 1.363742 -0.020074 -0.421111 13 1 0 1.478338 -0.032641 -1.490073 14 6 0 1.090994 1.193971 0.175412 15 1 0 1.137811 1.274600 1.244833 16 1 0 1.280161 2.106185 -0.358612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5249634 3.7950319 2.4043520 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 229.2881045994 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) = -231.601797256 A.U. after 12 cycles Convg = 0.4753D-08 -V/T = 2.0016 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 -0.000148580 0.002218079 -0.002272957 2 1 -0.000092475 -0.000087194 0.000036800 3 1 0.000128231 -0.000452272 0.000788414 4 6 -0.000040804 -0.002991837 0.003673128 5 1 -0.000122709 -0.000070447 0.002846238 6 6 0.000463336 0.002387789 -0.002134169 7 1 0.000269279 0.000077485 0.000013454 8 1 -0.000246997 -0.000336022 0.000838552 9 6 -0.000300115 0.001643769 0.002293335 10 1 -0.000266233 -0.000418481 -0.000302616 11 1 0.000271115 -0.000208343 -0.000711859 12 6 0.000055136 -0.003042709 -0.004335480 13 1 0.000109481 0.000682410 -0.001952393 14 6 0.000007617 0.001445239 0.002168684 15 1 0.000070387 -0.000549123 -0.000331181 16 1 -0.000156667 -0.000298343 -0.000617951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004335480 RMS 0.001457910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001307761 RMS 0.000217310 Search for a saddle point. Step number 9 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03553 0.00329 0.00365 0.00432 0.00849 Eigenvalues --- 0.00953 0.01014 0.01030 0.01071 0.01107 Eigenvalues --- 0.01117 0.01177 0.01253 0.01278 0.01330 Eigenvalues --- 0.01483 0.01595 0.02129 0.02166 0.02544 Eigenvalues --- 0.04143 0.04413 0.04682 0.04697 0.04735 Eigenvalues --- 0.04958 0.05109 0.07039 0.18648 0.22687 Eigenvalues --- 0.23170 0.25482 0.26860 0.27079 0.27240 Eigenvalues --- 0.27709 0.27971 0.28175 0.28994 0.33628 Eigenvalues --- 0.34849 0.35539 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 -0.29360 0.28924 0.17791 0.17573 -0.16793 R6 R9 R24 R5 R3 1 -0.16235 -0.16185 0.14554 -0.13969 0.13477 RFO step: Lambda0=5.491953142D-08 Lambda=-1.49466687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.01415856 RMS(Int)= 0.00028713 Iteration 2 RMS(Cart)= 0.00020870 RMS(Int)= 0.00015982 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02984 0.00003 0.00000 0.00010 0.00005 2.02989 R2 2.02914 -0.00011 0.00000 0.00038 0.00047 2.02961 R3 2.60703 -0.00013 0.00000 0.00277 0.00295 2.60998 R4 4.07352 -0.00012 0.00000 -0.02409 -0.02394 4.04958 R5 4.62581 0.00003 0.00000 -0.03608 -0.03598 4.58983 R6 4.84090 0.00007 0.00000 0.00750 0.00755 4.84845 R7 5.27093 0.00009 0.00000 0.01332 0.01330 5.28423 R8 4.64033 -0.00020 0.00000 -0.04960 -0.04955 4.59078 R9 4.83937 0.00011 0.00000 0.01177 0.01183 4.85120 R10 2.03315 0.00004 0.00000 0.00087 0.00142 2.03456 R11 2.60609 -0.00016 0.00000 0.00303 0.00325 2.60934 R12 5.25954 0.00025 0.00000 0.02310 0.02299 5.28253 R13 5.13753 0.00074 0.00000 0.07377 0.07376 5.21129 R14 5.71652 0.00118 0.00000 0.13418 0.13396 5.85048 R15 5.25278 0.00021 0.00000 0.02566 0.02561 5.27839 R16 5.66252 0.00131 0.00000 0.16806 0.16744 5.82996 R17 2.03044 -0.00002 0.00000 -0.00019 -0.00020 2.03023 R18 2.02900 -0.00018 0.00000 0.00045 0.00058 2.02959 R19 5.27833 0.00010 0.00000 0.01046 0.01036 5.28869 R20 4.07441 -0.00010 0.00000 -0.02462 -0.02446 4.04994 R21 4.61301 0.00008 0.00000 -0.03090 -0.03077 4.58224 R22 4.85477 0.00004 0.00000 0.00209 0.00221 4.85698 R23 4.65410 -0.00024 0.00000 -0.05569 -0.05567 4.59843 R24 4.82767 0.00016 0.00000 0.01638 0.01638 4.84404 R25 2.02906 0.00021 0.00000 0.00075 0.00059 2.02965 R26 2.02915 -0.00012 0.00000 0.00044 0.00052 2.02967 R27 2.60680 -0.00012 0.00000 0.00277 0.00287 2.60966 R28 2.03176 0.00045 0.00000 0.00160 0.00167 2.03343 R29 2.60764 -0.00017 0.00000 0.00262 0.00269 2.61033 R30 2.02858 0.00023 0.00000 0.00098 0.00079 2.02937 R31 2.02924 -0.00004 0.00000 0.00032 0.00036 2.02960 A1 2.00979 -0.00008 0.00000 -0.00587 -0.00578 2.00402 A2 2.08105 -0.00015 0.00000 -0.00417 -0.00399 2.07706 A3 1.16681 -0.00011 0.00000 -0.01996 -0.01992 1.14689 A4 1.78923 -0.00007 0.00000 -0.01436 -0.01445 1.77478 A5 1.87345 -0.00015 0.00000 -0.01967 -0.01972 1.85373 A6 2.09156 0.00007 0.00000 -0.00272 -0.00343 2.08813 A7 1.92501 0.00012 0.00000 0.01391 0.01377 1.93878 A8 1.30930 0.00021 0.00000 0.02170 0.02181 1.33111 A9 1.97917 0.00023 0.00000 0.02388 0.02395 2.00312 A10 1.97176 0.00018 0.00000 0.02208 0.02197 1.99373 A11 1.99809 0.00023 0.00000 0.01988 0.01987 2.01797 A12 0.73909 -0.00001 0.00000 0.00068 0.00059 0.73968 A13 0.82394 -0.00003 0.00000 0.00043 0.00036 0.82430 A14 0.81476 -0.00005 0.00000 -0.00227 -0.00233 0.81243 A15 2.04708 -0.00006 0.00000 0.00135 0.00167 2.04875 A16 2.12372 0.00006 0.00000 -0.00085 -0.00161 2.12211 A17 1.53282 -0.00023 0.00000 -0.02521 -0.02523 1.50759 A18 1.68263 -0.00016 0.00000 -0.01819 -0.01816 1.66447 A19 2.04527 -0.00005 0.00000 0.00192 0.00227 2.04754 A20 1.86609 0.00020 0.00000 0.04075 0.04063 1.90672 A21 1.28315 0.00033 0.00000 0.06363 0.06355 1.34669 A22 1.84852 0.00023 0.00000 0.04601 0.04590 1.89442 A23 1.67064 -0.00012 0.00000 -0.01445 -0.01457 1.65607 A24 1.54785 -0.00023 0.00000 -0.03034 -0.03027 1.51758 A25 0.73650 -0.00009 0.00000 -0.01251 -0.01249 0.72400 A26 0.89567 -0.00007 0.00000 -0.00346 -0.00351 0.89215 A27 0.73735 -0.00009 0.00000 -0.01282 -0.01280 0.72455 A28 2.07882 -0.00014 0.00000 -0.00367 -0.00355 2.07526 A29 2.09483 0.00005 0.00000 -0.00345 -0.00412 2.09070 A30 1.98867 0.00015 0.00000 0.01794 0.01772 2.00640 A31 1.97669 0.00025 0.00000 0.02635 0.02638 2.00306 A32 2.01058 -0.00007 0.00000 -0.00612 -0.00605 2.00453 A33 1.85838 -0.00014 0.00000 -0.01631 -0.01636 1.84202 A34 1.17258 -0.00013 0.00000 -0.02251 -0.02248 1.15009 A35 1.81339 -0.00011 0.00000 -0.02208 -0.02214 1.79125 A36 1.99266 0.00023 0.00000 0.02085 0.02093 2.01359 A37 1.89888 0.00019 0.00000 0.02158 0.02145 1.92033 A38 1.30374 0.00023 0.00000 0.02402 0.02410 1.32784 A39 0.82452 -0.00005 0.00000 0.00026 0.00021 0.82473 A40 0.81245 -0.00004 0.00000 -0.00147 -0.00155 0.81090 A41 0.73837 0.00001 0.00000 0.00087 0.00079 0.73916 A42 0.73846 -0.00003 0.00000 0.00103 0.00094 0.73940 A43 0.82534 -0.00008 0.00000 -0.00025 -0.00030 0.82504 A44 1.16039 -0.00001 0.00000 -0.01396 -0.01391 1.14648 A45 1.90421 0.00015 0.00000 0.01840 0.01832 1.92253 A46 1.99478 0.00007 0.00000 0.01348 0.01331 2.00808 A47 0.81528 -0.00006 0.00000 -0.00327 -0.00338 0.81190 A48 1.80149 -0.00005 0.00000 -0.01394 -0.01397 1.78752 A49 1.30999 0.00019 0.00000 0.01975 0.01985 1.32985 A50 1.98611 0.00019 0.00000 0.02035 0.02033 2.00644 A51 1.84740 -0.00005 0.00000 -0.00810 -0.00816 1.83924 A52 2.00146 0.00015 0.00000 0.01470 0.01476 2.01621 A53 2.00945 -0.00007 0.00000 -0.00547 -0.00548 2.00397 A54 2.07826 -0.00014 0.00000 -0.00303 -0.00305 2.07522 A55 2.09489 0.00005 0.00000 -0.00405 -0.00443 2.09046 A56 0.74063 -0.00015 0.00000 -0.01457 -0.01459 0.72604 A57 0.89240 -0.00005 0.00000 -0.00132 -0.00144 0.89096 A58 1.87585 0.00008 0.00000 0.02944 0.02935 1.90520 A59 1.67512 -0.00010 0.00000 -0.01306 -0.01308 1.66204 A60 0.73964 -0.00015 0.00000 -0.01416 -0.01419 0.72545 A61 1.54237 -0.00023 0.00000 -0.02649 -0.02644 1.51593 A62 1.30814 0.00025 0.00000 0.04818 0.04818 1.35632 A63 1.52735 -0.00021 0.00000 -0.02129 -0.02137 1.50599 A64 1.66289 -0.00008 0.00000 -0.00923 -0.00936 1.65353 A65 1.89329 0.00005 0.00000 0.02426 0.02416 1.91745 A66 2.04853 -0.00008 0.00000 0.00005 0.00026 2.04878 A67 2.12246 0.00009 0.00000 0.00002 -0.00043 2.12203 A68 2.05009 -0.00009 0.00000 -0.00039 -0.00020 2.04989 A69 0.82465 -0.00008 0.00000 0.00001 -0.00007 0.82458 A70 0.81737 -0.00009 0.00000 -0.00398 -0.00406 0.81331 A71 1.86217 -0.00007 0.00000 -0.01154 -0.01159 1.85058 A72 1.98818 0.00013 0.00000 0.01797 0.01801 2.00619 A73 0.73884 -0.00005 0.00000 0.00103 0.00092 0.73977 A74 1.97754 0.00011 0.00000 0.01776 0.01768 1.99522 A75 1.15440 0.00001 0.00000 -0.01150 -0.01145 1.14295 A76 1.93050 0.00007 0.00000 0.01098 0.01086 1.94137 A77 2.00719 0.00017 0.00000 0.01404 0.01401 2.02120 A78 1.77684 -0.00001 0.00000 -0.00613 -0.00621 1.77063 A79 1.31605 0.00016 0.00000 0.01757 0.01770 1.33375 A80 2.08073 -0.00015 0.00000 -0.00378 -0.00373 2.07700 A81 2.09161 0.00007 0.00000 -0.00327 -0.00369 2.08793 A82 2.00859 -0.00006 0.00000 -0.00516 -0.00515 2.00344 D1 -2.97923 0.00028 0.00000 0.04067 0.04062 -2.93862 D2 0.55872 0.00043 0.00000 0.03340 0.03342 0.59214 D3 2.07907 0.00001 0.00000 -0.01789 -0.01779 2.06128 D4 1.35590 0.00013 0.00000 -0.00276 -0.00280 1.35309 D5 -0.32720 -0.00012 0.00000 0.01011 0.01011 -0.31710 D6 -3.07243 0.00004 0.00000 0.00284 0.00291 -3.06952 D7 -1.55209 -0.00038 0.00000 -0.04845 -0.04830 -1.60039 D8 -2.27526 -0.00027 0.00000 -0.03332 -0.03331 -2.30857 D9 1.98790 0.00036 0.00000 0.05516 0.05532 2.04322 D10 -0.75733 0.00052 0.00000 0.04789 0.04812 -0.70921 D11 0.76302 0.00010 0.00000 -0.00340 -0.00309 0.75993 D12 0.03985 0.00021 0.00000 0.01173 0.01190 0.05174 D13 1.17724 0.00029 0.00000 0.04641 0.04641 1.22366 D14 -1.56799 0.00045 0.00000 0.03914 0.03922 -1.52877 D15 -0.04764 0.00003 0.00000 -0.01214 -0.01199 -0.05964 D16 -0.77082 0.00015 0.00000 0.00298 0.00299 -0.76782 D17 -2.51725 0.00009 0.00000 0.00284 0.00309 -2.51416 D18 -1.49860 -0.00006 0.00000 -0.01348 -0.01352 -1.51212 D19 3.03995 -0.00005 0.00000 -0.02224 -0.02232 3.01763 D20 -1.12666 -0.00017 0.00000 -0.01907 -0.01910 -1.14576 D21 1.52605 0.00013 0.00000 0.00860 0.00900 1.53505 D22 2.54470 -0.00001 0.00000 -0.00772 -0.00762 2.53709 D23 0.80006 -0.00001 0.00000 -0.01648 -0.01641 0.78365 D24 2.91664 -0.00012 0.00000 -0.01331 -0.01319 2.90345 D25 -3.07164 0.00009 0.00000 0.00718 0.00739 -3.06425 D26 -2.05299 -0.00006 0.00000 -0.00914 -0.00922 -2.06221 D27 2.48556 -0.00005 0.00000 -0.01789 -0.01802 2.46754 D28 -1.68105 -0.00017 0.00000 -0.01472 -0.01480 -1.69585 D29 2.17754 0.00006 0.00000 0.00525 0.00552 2.18306 D30 -3.08699 -0.00009 0.00000 -0.01107 -0.01109 -3.09809 D31 1.45155 -0.00008 0.00000 -0.01982 -0.01989 1.43166 D32 -2.71506 -0.00020 0.00000 -0.01665 -0.01667 -2.73173 D33 -0.54199 -0.00044 0.00000 -0.03709 -0.03711 -0.57911 D34 3.08481 -0.00005 0.00000 -0.00507 -0.00512 3.07969 D35 0.78809 -0.00057 0.00000 -0.05670 -0.05694 0.73115 D36 1.59749 -0.00048 0.00000 -0.04731 -0.04741 1.55008 D37 2.99557 -0.00028 0.00000 -0.04423 -0.04417 2.95140 D38 0.33919 0.00011 0.00000 -0.01220 -0.01218 0.32701 D39 -1.95753 -0.00041 0.00000 -0.06383 -0.06400 -2.02153 D40 -1.14814 -0.00032 0.00000 -0.05444 -0.05447 -1.20260 D41 -1.32676 -0.00014 0.00000 -0.00462 -0.00463 -1.33139 D42 2.30005 0.00025 0.00000 0.02741 0.02736 2.32741 D43 0.00333 -0.00027 0.00000 -0.02422 -0.02446 -0.02113 D44 0.81272 -0.00018 0.00000 -0.01483 -0.01493 0.79780 D45 -2.05397 -0.00003 0.00000 0.01132 0.01128 -2.04269 D46 1.57283 0.00037 0.00000 0.04335 0.04327 1.61610 D47 -0.72389 -0.00016 0.00000 -0.00828 -0.00855 -0.73243 D48 0.08551 -0.00007 0.00000 0.00111 0.00098 0.08649 D49 -2.48742 0.00011 0.00000 0.02204 0.02229 -2.46513 D50 -1.45538 0.00014 0.00000 0.02536 0.02557 -1.42981 D51 -3.08534 0.00017 0.00000 0.03801 0.03823 -3.04710 D52 -0.85053 0.00015 0.00000 0.03488 0.03501 -0.81552 D53 1.68932 0.00016 0.00000 0.01382 0.01381 1.70313 D54 2.72136 0.00019 0.00000 0.01714 0.01709 2.73845 D55 1.09140 0.00022 0.00000 0.02979 0.02975 1.12115 D56 -2.95697 0.00020 0.00000 0.02666 0.02653 -2.93044 D57 3.11478 -0.00008 0.00000 -0.01902 -0.01908 3.09570 D58 -2.13636 -0.00005 0.00000 -0.01569 -0.01580 -2.15216 D59 2.51687 -0.00002 0.00000 -0.00304 -0.00314 2.51373 D60 -1.53150 -0.00004 0.00000 -0.00618 -0.00636 -1.53787 D61 2.10109 -0.00001 0.00000 -0.00562 -0.00556 2.09553 D62 3.13313 0.00001 0.00000 -0.00230 -0.00228 3.13085 D63 1.50318 0.00005 0.00000 0.01035 0.01039 1.51356 D64 -2.54520 0.00003 0.00000 0.00722 0.00716 -2.53804 D65 -1.67712 -0.00019 0.00000 -0.01644 -0.01652 -1.69364 D66 -2.70903 -0.00020 0.00000 -0.02000 -0.02000 -2.72903 D67 -1.12670 -0.00017 0.00000 -0.01896 -0.01897 -1.14568 D68 2.92056 -0.00014 0.00000 -0.01605 -0.01595 2.90461 D69 2.49804 -0.00012 0.00000 -0.02448 -0.02473 2.47331 D70 1.46613 -0.00013 0.00000 -0.02804 -0.02821 1.43791 D71 3.04846 -0.00010 0.00000 -0.02699 -0.02719 3.02127 D72 0.81254 -0.00007 0.00000 -0.02409 -0.02416 0.78838 D73 -2.05427 -0.00005 0.00000 -0.00763 -0.00772 -2.06199 D74 -3.08618 -0.00006 0.00000 -0.01119 -0.01120 -3.09738 D75 -1.50385 -0.00003 0.00000 -0.01014 -0.01018 -1.51403 D76 2.54342 0.00000 0.00000 -0.00724 -0.00715 2.53627 D77 -3.06645 0.00000 0.00000 0.00522 0.00527 -3.06119 D78 2.18482 -0.00001 0.00000 0.00165 0.00178 2.18660 D79 -2.51603 0.00002 0.00000 0.00270 0.00281 -2.51322 D80 1.53123 0.00005 0.00000 0.00561 0.00583 1.53707 D81 1.49812 0.00006 0.00000 0.01354 0.01357 1.51168 D82 2.51854 -0.00008 0.00000 -0.00353 -0.00377 2.51476 D83 1.09181 0.00022 0.00000 0.02956 0.02954 1.12134 D84 -3.07645 0.00012 0.00000 0.03302 0.03309 -3.04335 D85 -2.54629 0.00002 0.00000 0.00758 0.00751 -2.53878 D86 -1.52588 -0.00012 0.00000 -0.00949 -0.00983 -1.53571 D87 -2.95260 0.00018 0.00000 0.02361 0.02348 -2.92913 D88 -0.83767 0.00007 0.00000 0.02706 0.02704 -0.81063 D89 2.10000 -0.00002 0.00000 -0.00438 -0.00430 2.09570 D90 3.12042 -0.00017 0.00000 -0.02145 -0.02164 3.09878 D91 1.69369 0.00014 0.00000 0.01165 0.01167 1.70536 D92 -2.47456 0.00003 0.00000 0.01510 0.01523 -2.45933 D93 3.13382 0.00004 0.00000 -0.00250 -0.00246 3.13136 D94 -2.12895 -0.00010 0.00000 -0.01957 -0.01980 -2.14875 D95 2.72751 0.00020 0.00000 0.01353 0.01351 2.74102 D96 -1.44075 0.00009 0.00000 0.01699 0.01707 -1.42368 D97 -0.73101 -0.00006 0.00000 -0.00479 -0.00487 -0.73588 D98 -0.00042 -0.00024 0.00000 -0.02232 -0.02254 -0.02296 D99 -1.98953 -0.00023 0.00000 -0.04520 -0.04529 -2.03483 D100 0.77122 -0.00046 0.00000 -0.04623 -0.04643 0.72479 D101 0.08148 -0.00004 0.00000 0.00293 0.00287 0.08435 D102 0.81207 -0.00022 0.00000 -0.01460 -0.01480 0.79727 D103 -1.17705 -0.00021 0.00000 -0.03748 -0.03755 -1.21460 D104 1.58371 -0.00044 0.00000 -0.03851 -0.03869 1.54502 D105 -2.04924 -0.00003 0.00000 0.00661 0.00667 -2.04257 D106 -1.31865 -0.00022 0.00000 -0.01092 -0.01099 -1.32964 D107 2.97542 -0.00020 0.00000 -0.03380 -0.03375 2.94167 D108 -0.54701 -0.00043 0.00000 -0.03483 -0.03489 -0.58190 D109 1.58159 0.00033 0.00000 0.03662 0.03661 1.61820 D110 2.31218 0.00014 0.00000 0.01909 0.01894 2.33112 D111 0.32307 0.00016 0.00000 -0.00380 -0.00382 0.31925 D112 3.08382 -0.00007 0.00000 -0.00482 -0.00496 3.07887 D113 0.04327 0.00016 0.00000 0.01011 0.01025 0.05353 D114 -0.76982 0.00017 0.00000 0.00266 0.00280 -0.76703 D115 1.34723 0.00019 0.00000 0.00360 0.00362 1.35085 D116 -2.28758 -0.00015 0.00000 -0.02529 -0.02518 -2.31276 D117 0.77004 -0.00001 0.00000 -0.00679 -0.00665 0.76339 D118 -0.04306 0.00000 0.00000 -0.01423 -0.01410 -0.05716 D119 2.07400 0.00001 0.00000 -0.01329 -0.01328 2.06072 D120 -1.56081 -0.00033 0.00000 -0.04218 -0.04208 -1.60289 D121 -0.74056 0.00040 0.00000 0.03757 0.03776 -0.70281 D122 -1.55366 0.00041 0.00000 0.03013 0.03030 -1.52336 D123 0.56339 0.00042 0.00000 0.03107 0.03112 0.59452 D124 -3.07141 0.00008 0.00000 0.00218 0.00232 -3.06909 D125 2.01987 0.00017 0.00000 0.03664 0.03672 2.05658 D126 1.20677 0.00018 0.00000 0.02919 0.02926 1.23603 D127 -2.95936 0.00019 0.00000 0.03013 0.03008 -2.92928 D128 -0.31099 -0.00014 0.00000 0.00124 0.00128 -0.30970 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.143004 0.001800 NO RMS Displacement 0.014170 0.001200 NO Predicted change in Energy=-8.495814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305793 0.349919 0.027569 2 1 0 1.203190 -0.719286 0.016717 3 1 0 0.400375 0.887625 0.238801 4 6 0 2.524217 0.902355 0.370804 5 1 0 2.551726 1.961755 0.560743 6 6 0 3.715720 0.286188 0.043278 7 1 0 3.756593 -0.787179 0.022072 8 1 0 4.647044 0.768881 0.273806 9 6 0 1.327570 0.442328 -2.113273 10 1 0 1.244325 -0.625284 -2.196036 11 1 0 0.416263 0.981005 -2.294763 12 6 0 2.542875 1.039955 -2.383394 13 1 0 2.557065 2.111651 -2.478998 14 6 0 3.738377 0.410416 -2.096137 15 1 0 3.799773 -0.657722 -2.188694 16 1 0 4.664311 0.930307 -2.256990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074171 0.000000 3 H 1.074024 1.809971 0.000000 4 C 1.381141 2.121369 2.127991 0.000000 5 H 2.105858 3.049999 2.426049 1.076644 0.000000 6 C 2.410820 2.706379 3.375125 1.380802 2.104799 7 H 2.701748 2.554311 3.757145 2.120116 3.049346 8 H 3.376407 3.760434 4.248473 2.129230 2.428094 9 C 2.142946 2.429336 2.567145 2.795394 3.310224 10 H 2.428831 2.215131 2.988240 3.249688 4.000237 11 H 2.565689 2.975430 2.535334 3.399251 3.698106 12 C 2.796295 3.263467 3.389604 2.757696 3.085083 13 H 3.309420 4.009460 3.679128 3.095940 3.043439 14 C 3.229744 3.488201 4.101453 2.793203 3.297545 15 H 3.485269 3.407326 4.453845 3.257593 3.997335 16 H 4.103133 4.457607 4.940844 3.389113 3.669675 6 7 8 9 10 6 C 0.000000 7 H 1.074354 0.000000 8 H 1.074011 1.810413 0.000000 9 C 3.221545 3.459991 4.101670 0.000000 10 H 3.457326 3.355250 4.429708 1.074046 0.000000 11 H 4.103124 4.433058 4.953994 1.074054 1.809861 12 C 2.798654 3.255425 3.400253 1.380974 2.119989 13 H 3.322148 4.012160 3.707960 2.105244 3.048634 14 C 2.143138 2.433386 2.563357 2.411079 2.702396 15 H 2.424816 2.214973 2.969338 2.706951 2.555664 16 H 2.570204 2.994634 2.535998 3.375295 3.757643 11 12 13 14 15 11 H 0.000000 12 C 2.129275 0.000000 13 H 2.428032 1.076046 0.000000 14 C 3.376606 1.381326 2.106248 0.000000 15 H 3.760960 2.121274 3.049266 1.073897 0.000000 16 H 4.248519 2.128025 2.425973 1.074018 1.809400 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 -1.083340 -1.198307 0.172519 2 1 0 -1.128689 -1.279338 1.242669 3 1 0 -1.282206 -2.110982 -0.357579 4 6 0 -1.377331 0.013953 -0.420395 5 1 0 -1.512581 0.022962 -1.488473 6 6 0 -1.061494 1.212362 0.188437 7 1 0 -1.094287 1.274680 1.260481 8 1 0 -1.251349 2.137242 -0.323474 9 6 0 1.059492 -1.212462 0.189547 10 1 0 1.086359 -1.275317 1.261415 11 1 0 1.252732 -2.137291 -0.321279 12 6 0 1.380222 -0.013992 -0.416994 13 1 0 1.530504 -0.023088 -1.482456 14 6 0 1.081548 1.198463 0.173604 15 1 0 1.120616 1.280056 1.243683 16 1 0 1.284313 2.110975 -0.355287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5313546 3.7760049 2.3912347 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 229.0364870997 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) = -231.602648154 A.U. after 12 cycles Convg = 0.4152D-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 -0.000138176 0.001034709 -0.000510907 2 1 0.000025148 -0.000083338 -0.000012337 3 1 0.000071844 -0.000227991 0.000183819 4 6 0.000032643 -0.000966598 0.000604955 5 1 -0.000088360 -0.000447246 0.001284715 6 6 0.000272010 0.001057450 -0.000456294 7 1 0.000107206 0.000005192 0.000033286 8 1 -0.000177756 -0.000127881 0.000171843 9 6 -0.000165820 0.000907267 0.000487902 10 1 -0.000091907 -0.000216704 -0.000064491 11 1 0.000189312 -0.000103271 -0.000152250 12 6 -0.000004849 -0.001336998 -0.000922763 13 1 0.000070921 0.000119254 -0.000926487 14 6 0.000008356 0.000839153 0.000455203 15 1 -0.000048011 -0.000286474 -0.000035471 16 1 -0.000062561 -0.000166524 -0.000140723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336998 RMS 0.000497551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396739 RMS 0.000086585 Search for a saddle point. Step number 10 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03540 0.00323 0.00365 0.00432 0.00844 Eigenvalues --- 0.00955 0.01012 0.01028 0.01069 0.01104 Eigenvalues --- 0.01114 0.01174 0.01250 0.01273 0.01326 Eigenvalues --- 0.01482 0.01591 0.02124 0.02158 0.02533 Eigenvalues --- 0.04113 0.04386 0.04663 0.04679 0.04713 Eigenvalues --- 0.04890 0.05084 0.06906 0.18550 0.22612 Eigenvalues --- 0.23044 0.25400 0.26775 0.27033 0.27207 Eigenvalues --- 0.27680 0.27925 0.28121 0.28812 0.33544 Eigenvalues --- 0.34753 0.35408 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29475 -0.29029 -0.17870 -0.17508 0.16719 R6 R9 R24 R5 R3 1 0.16308 0.16278 -0.14644 0.13902 -0.13639 RFO step: Lambda0=1.039346368D-08 Lambda=-2.79310564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00893161 RMS(Int)= 0.00011047 Iteration 2 RMS(Cart)= 0.00007903 RMS(Int)= 0.00005848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02989 0.00002 0.00000 0.00007 0.00006 2.02995 R2 2.02961 -0.00008 0.00000 -0.00008 -0.00006 2.02955 R3 2.60998 -0.00009 0.00000 0.00077 0.00081 2.61079 R4 4.04958 0.00000 0.00000 -0.00871 -0.00866 4.04093 R5 4.58983 0.00004 0.00000 -0.02080 -0.02078 4.56905 R6 4.84845 0.00000 0.00000 0.00715 0.00717 4.85562 R7 5.28423 -0.00002 0.00000 0.00996 0.00998 5.29421 R8 4.59078 -0.00004 0.00000 -0.02374 -0.02373 4.56705 R9 4.85120 0.00003 0.00000 0.00760 0.00765 4.85885 R10 2.03456 -0.00020 0.00000 -0.00020 0.00007 2.03463 R11 2.60934 -0.00012 0.00000 0.00096 0.00102 2.61036 R12 5.28253 0.00006 0.00000 0.01177 0.01174 5.29427 R13 5.21129 0.00020 0.00000 0.03825 0.03825 5.24955 R14 5.85048 0.00039 0.00000 0.08148 0.08136 5.93183 R15 5.27839 0.00003 0.00000 0.01435 0.01435 5.29274 R16 5.82996 0.00040 0.00000 0.09831 0.09803 5.92799 R17 2.03023 0.00000 0.00000 -0.00009 -0.00008 2.03015 R18 2.02959 -0.00014 0.00000 -0.00004 0.00000 2.02959 R19 5.28869 0.00000 0.00000 0.00724 0.00721 5.29590 R20 4.04994 0.00001 0.00000 -0.00887 -0.00881 4.04114 R21 4.58224 0.00005 0.00000 -0.01684 -0.01681 4.56543 R22 4.85698 0.00001 0.00000 0.00330 0.00336 4.86034 R23 4.59843 -0.00004 0.00000 -0.02786 -0.02786 4.57058 R24 4.84404 0.00004 0.00000 0.01100 0.01100 4.85504 R25 2.02965 0.00011 0.00000 0.00043 0.00041 2.03006 R26 2.02967 -0.00012 0.00000 0.00000 0.00002 2.02969 R27 2.60966 -0.00014 0.00000 0.00108 0.00111 2.61077 R28 2.03343 0.00012 0.00000 0.00086 0.00098 2.03441 R29 2.61033 -0.00016 0.00000 0.00076 0.00077 2.61110 R30 2.02937 0.00012 0.00000 0.00066 0.00063 2.03000 R31 2.02960 -0.00004 0.00000 0.00000 0.00001 2.02961 A1 2.00402 -0.00001 0.00000 -0.00266 -0.00261 2.00141 A2 2.07706 -0.00008 0.00000 -0.00221 -0.00212 2.07493 A3 1.14689 -0.00005 0.00000 -0.01144 -0.01142 1.13547 A4 1.77478 -0.00003 0.00000 -0.00700 -0.00704 1.76774 A5 1.85373 -0.00009 0.00000 -0.01304 -0.01306 1.84067 A6 2.08813 0.00005 0.00000 -0.00067 -0.00087 2.08726 A7 1.93878 0.00003 0.00000 0.00465 0.00461 1.94339 A8 1.33111 0.00008 0.00000 0.01072 0.01076 1.34187 A9 2.00312 0.00008 0.00000 0.01333 0.01333 2.01644 A10 1.99373 0.00005 0.00000 0.01153 0.01152 2.00525 A11 2.01797 0.00006 0.00000 0.00778 0.00776 2.02572 A12 0.73968 -0.00001 0.00000 0.00017 0.00014 0.73983 A13 0.82430 -0.00003 0.00000 -0.00008 -0.00010 0.82420 A14 0.81243 -0.00004 0.00000 -0.00174 -0.00175 0.81068 A15 2.04875 -0.00003 0.00000 0.00106 0.00111 2.04986 A16 2.12211 0.00005 0.00000 0.00163 0.00140 2.12351 A17 1.50759 -0.00008 0.00000 -0.01172 -0.01173 1.49586 A18 1.66447 -0.00005 0.00000 -0.00873 -0.00873 1.65574 A19 2.04754 -0.00002 0.00000 0.00166 0.00174 2.04928 A20 1.90672 0.00009 0.00000 0.02521 0.02517 1.93189 A21 1.34669 0.00017 0.00000 0.04087 0.04086 1.38755 A22 1.89442 0.00011 0.00000 0.03086 0.03083 1.92525 A23 1.65607 -0.00003 0.00000 -0.00493 -0.00502 1.65105 A24 1.51758 -0.00008 0.00000 -0.01669 -0.01666 1.50092 A25 0.72400 -0.00005 0.00000 -0.00757 -0.00756 0.71645 A26 0.89215 -0.00004 0.00000 -0.00167 -0.00170 0.89045 A27 0.72455 -0.00006 0.00000 -0.00786 -0.00785 0.71671 A28 2.07526 -0.00006 0.00000 -0.00161 -0.00157 2.07369 A29 2.09070 0.00003 0.00000 -0.00153 -0.00170 2.08901 A30 2.00640 0.00002 0.00000 0.00630 0.00622 2.01262 A31 2.00306 0.00008 0.00000 0.01480 0.01478 2.01785 A32 2.00453 -0.00001 0.00000 -0.00299 -0.00296 2.00157 A33 1.84202 -0.00007 0.00000 -0.00808 -0.00811 1.83392 A34 1.15009 -0.00005 0.00000 -0.01324 -0.01322 1.13687 A35 1.79125 -0.00004 0.00000 -0.01466 -0.01468 1.77658 A36 2.01359 0.00007 0.00000 0.00879 0.00880 2.02239 A37 1.92033 0.00007 0.00000 0.01271 0.01268 1.93301 A38 1.32784 0.00007 0.00000 0.01229 0.01231 1.34015 A39 0.82473 -0.00003 0.00000 -0.00018 -0.00019 0.82454 A40 0.81090 -0.00002 0.00000 -0.00103 -0.00106 0.80984 A41 0.73916 0.00001 0.00000 0.00039 0.00037 0.73953 A42 0.73940 -0.00002 0.00000 0.00019 0.00017 0.73957 A43 0.82504 -0.00004 0.00000 -0.00050 -0.00050 0.82454 A44 1.14648 -0.00002 0.00000 -0.01014 -0.01013 1.13635 A45 1.92253 0.00005 0.00000 0.01097 0.01095 1.93348 A46 2.00808 -0.00001 0.00000 0.00502 0.00496 2.01304 A47 0.81190 -0.00003 0.00000 -0.00176 -0.00179 0.81011 A48 1.78752 -0.00004 0.00000 -0.01165 -0.01166 1.77586 A49 1.32985 0.00006 0.00000 0.01051 0.01053 1.34038 A50 2.00644 0.00007 0.00000 0.01222 0.01220 2.01864 A51 1.83924 -0.00004 0.00000 -0.00564 -0.00566 1.83359 A52 2.01621 0.00004 0.00000 0.00648 0.00648 2.02269 A53 2.00397 -0.00001 0.00000 -0.00248 -0.00247 2.00150 A54 2.07522 -0.00007 0.00000 -0.00128 -0.00127 2.07395 A55 2.09046 0.00004 0.00000 -0.00178 -0.00187 2.08859 A56 0.72604 -0.00009 0.00000 -0.00913 -0.00913 0.71692 A57 0.89096 -0.00002 0.00000 -0.00080 -0.00084 0.89012 A58 1.90520 0.00004 0.00000 0.02206 0.02203 1.92723 A59 1.66204 -0.00001 0.00000 -0.00695 -0.00696 1.65508 A60 0.72545 -0.00009 0.00000 -0.00881 -0.00881 0.71664 A61 1.51593 -0.00009 0.00000 -0.01556 -0.01552 1.50041 A62 1.35632 0.00015 0.00000 0.03304 0.03305 1.38937 A63 1.50599 -0.00009 0.00000 -0.01052 -0.01056 1.49543 A64 1.65353 0.00000 0.00000 -0.00313 -0.00322 1.65031 A65 1.91745 0.00002 0.00000 0.01646 0.01643 1.93388 A66 2.04878 -0.00004 0.00000 0.00071 0.00077 2.04955 A67 2.12203 0.00009 0.00000 0.00133 0.00118 2.12322 A68 2.04989 -0.00005 0.00000 0.00025 0.00029 2.05017 A69 0.82458 -0.00004 0.00000 -0.00039 -0.00041 0.82416 A70 0.81331 -0.00005 0.00000 -0.00243 -0.00244 0.81087 A71 1.85058 -0.00006 0.00000 -0.01060 -0.01061 1.83997 A72 2.00619 0.00004 0.00000 0.01095 0.01094 2.01714 A73 0.73977 -0.00003 0.00000 0.00006 0.00003 0.73980 A74 1.99522 0.00002 0.00000 0.01032 0.01031 2.00554 A75 1.14295 -0.00001 0.00000 -0.00837 -0.00834 1.13460 A76 1.94137 0.00000 0.00000 0.00284 0.00280 1.94417 A77 2.02120 0.00005 0.00000 0.00530 0.00528 2.02648 A78 1.77063 -0.00002 0.00000 -0.00391 -0.00394 1.76669 A79 1.33375 0.00005 0.00000 0.00878 0.00882 1.34257 A80 2.07700 -0.00009 0.00000 -0.00197 -0.00192 2.07508 A81 2.08793 0.00006 0.00000 -0.00084 -0.00097 2.08696 A82 2.00344 -0.00001 0.00000 -0.00213 -0.00210 2.00134 D1 -2.93862 0.00013 0.00000 0.02587 0.02585 -2.91276 D2 0.59214 0.00012 0.00000 0.01300 0.01305 0.60519 D3 2.06128 -0.00003 0.00000 -0.01423 -0.01422 2.04705 D4 1.35309 0.00003 0.00000 -0.00542 -0.00545 1.34765 D5 -0.31710 0.00003 0.00000 0.01341 0.01341 -0.30369 D6 -3.06952 0.00002 0.00000 0.00054 0.00060 -3.06892 D7 -1.60039 -0.00013 0.00000 -0.02670 -0.02667 -1.62705 D8 -2.30857 -0.00007 0.00000 -0.01789 -0.01789 -2.32646 D9 2.04322 0.00019 0.00000 0.03493 0.03495 2.07817 D10 -0.70921 0.00018 0.00000 0.02206 0.02214 -0.68707 D11 0.75993 0.00003 0.00000 -0.00518 -0.00513 0.75480 D12 0.05174 0.00010 0.00000 0.00363 0.00365 0.05539 D13 1.22366 0.00018 0.00000 0.03071 0.03071 1.25437 D14 -1.52877 0.00017 0.00000 0.01785 0.01791 -1.51086 D15 -0.05964 0.00002 0.00000 -0.00939 -0.00936 -0.06900 D16 -0.76782 0.00008 0.00000 -0.00058 -0.00059 -0.76841 D17 -2.51416 0.00008 0.00000 0.00226 0.00237 -2.51179 D18 -1.51212 -0.00002 0.00000 -0.00833 -0.00834 -1.52046 D19 3.01763 -0.00002 0.00000 -0.01289 -0.01294 3.00469 D20 -1.14576 -0.00007 0.00000 -0.00878 -0.00879 -1.15455 D21 1.53505 0.00011 0.00000 0.00665 0.00680 1.54185 D22 2.53709 0.00001 0.00000 -0.00394 -0.00390 2.53319 D23 0.78365 0.00001 0.00000 -0.00850 -0.00850 0.77515 D24 2.90345 -0.00004 0.00000 -0.00439 -0.00435 2.89910 D25 -3.06425 0.00007 0.00000 0.00146 0.00156 -3.06269 D26 -2.06221 -0.00003 0.00000 -0.00913 -0.00915 -2.07136 D27 2.46754 -0.00003 0.00000 -0.01369 -0.01375 2.45379 D28 -1.69585 -0.00008 0.00000 -0.00958 -0.00959 -1.70544 D29 2.18306 0.00004 0.00000 0.00028 0.00039 2.18345 D30 -3.09809 -0.00006 0.00000 -0.01031 -0.01032 -3.10840 D31 1.43166 -0.00005 0.00000 -0.01487 -0.01491 1.41675 D32 -2.73173 -0.00010 0.00000 -0.01076 -0.01076 -2.74249 D33 -0.57911 -0.00014 0.00000 -0.01854 -0.01858 -0.59768 D34 3.07969 -0.00004 0.00000 -0.00462 -0.00468 3.07501 D35 0.73115 -0.00021 0.00000 -0.03201 -0.03208 0.69907 D36 1.55008 -0.00018 0.00000 -0.02730 -0.02738 1.52270 D37 2.95140 -0.00014 0.00000 -0.03127 -0.03125 2.92015 D38 0.32701 -0.00004 0.00000 -0.01735 -0.01735 0.30966 D39 -2.02153 -0.00022 0.00000 -0.04474 -0.04476 -2.06629 D40 -1.20260 -0.00019 0.00000 -0.04003 -0.04005 -1.24266 D41 -1.33139 -0.00005 0.00000 -0.00414 -0.00415 -1.33554 D42 2.32741 0.00005 0.00000 0.00978 0.00976 2.33716 D43 -0.02113 -0.00013 0.00000 -0.01761 -0.01765 -0.03878 D44 0.79780 -0.00010 0.00000 -0.01289 -0.01295 0.78485 D45 -2.04269 0.00001 0.00000 0.00591 0.00594 -2.03675 D46 1.61610 0.00011 0.00000 0.01982 0.01984 1.63595 D47 -0.73243 -0.00006 0.00000 -0.00757 -0.00757 -0.74000 D48 0.08649 -0.00003 0.00000 -0.00285 -0.00286 0.08363 D49 -2.46513 0.00006 0.00000 0.01484 0.01496 -2.45017 D50 -1.42981 0.00007 0.00000 0.01629 0.01640 -1.41341 D51 -3.04710 0.00009 0.00000 0.02770 0.02782 -3.01929 D52 -0.81552 0.00008 0.00000 0.02447 0.02457 -0.79095 D53 1.70313 0.00006 0.00000 0.00743 0.00739 1.71052 D54 2.73845 0.00007 0.00000 0.00888 0.00884 2.74728 D55 1.12115 0.00009 0.00000 0.02029 0.02025 1.14141 D56 -2.93044 0.00008 0.00000 0.01706 0.01700 -2.91344 D57 3.09570 -0.00005 0.00000 -0.01470 -0.01474 3.08096 D58 -2.15216 -0.00004 0.00000 -0.01325 -0.01330 -2.16547 D59 2.51373 -0.00002 0.00000 -0.00184 -0.00189 2.51184 D60 -1.53787 -0.00003 0.00000 -0.00507 -0.00514 -1.54301 D61 2.09553 -0.00001 0.00000 -0.00583 -0.00583 2.08971 D62 3.13085 0.00001 0.00000 -0.00438 -0.00438 3.12647 D63 1.51356 0.00003 0.00000 0.00703 0.00703 1.52059 D64 -2.53804 0.00001 0.00000 0.00380 0.00378 -2.53426 D65 -1.69364 -0.00008 0.00000 -0.01127 -0.01127 -1.70491 D66 -2.72903 -0.00009 0.00000 -0.01283 -0.01281 -2.74184 D67 -1.14568 -0.00006 0.00000 -0.00900 -0.00898 -1.15466 D68 2.90461 -0.00003 0.00000 -0.00552 -0.00547 2.89915 D69 2.47331 -0.00007 0.00000 -0.01818 -0.01830 2.45500 D70 1.43791 -0.00007 0.00000 -0.01974 -0.01984 1.41808 D71 3.02127 -0.00004 0.00000 -0.01591 -0.01601 3.00526 D72 0.78838 -0.00001 0.00000 -0.01244 -0.01249 0.77588 D73 -2.06199 -0.00004 0.00000 -0.00918 -0.00919 -2.07118 D74 -3.09738 -0.00004 0.00000 -0.01073 -0.01073 -3.10811 D75 -1.51403 -0.00002 0.00000 -0.00690 -0.00690 -1.52093 D76 2.53627 0.00002 0.00000 -0.00343 -0.00339 2.53288 D77 -3.06119 0.00000 0.00000 -0.00083 -0.00079 -3.06198 D78 2.18660 0.00000 0.00000 -0.00239 -0.00232 2.18428 D79 -2.51322 0.00002 0.00000 0.00144 0.00150 -2.51172 D80 1.53707 0.00005 0.00000 0.00492 0.00502 1.54208 D81 1.51168 0.00003 0.00000 0.00835 0.00835 1.52004 D82 2.51476 -0.00007 0.00000 -0.00282 -0.00291 2.51185 D83 1.12134 0.00010 0.00000 0.01994 0.01992 1.14127 D84 -3.04335 0.00006 0.00000 0.02447 0.02452 -3.01883 D85 -2.53878 0.00001 0.00000 0.00413 0.00412 -2.53467 D86 -1.53571 -0.00009 0.00000 -0.00703 -0.00715 -1.54285 D87 -2.92913 0.00008 0.00000 0.01573 0.01569 -2.91344 D88 -0.81063 0.00004 0.00000 0.02025 0.02028 -0.79035 D89 2.09570 -0.00002 0.00000 -0.00602 -0.00600 2.08970 D90 3.09878 -0.00011 0.00000 -0.01719 -0.01727 3.08151 D91 1.70536 0.00005 0.00000 0.00558 0.00557 1.71093 D92 -2.45933 0.00001 0.00000 0.01010 0.01016 -2.44917 D93 3.13136 0.00003 0.00000 -0.00482 -0.00481 3.12654 D94 -2.14875 -0.00007 0.00000 -0.01599 -0.01608 -2.16483 D95 2.74102 0.00010 0.00000 0.00677 0.00676 2.74777 D96 -1.42368 0.00006 0.00000 0.01130 0.01135 -1.41233 D97 -0.73588 -0.00001 0.00000 -0.00474 -0.00471 -0.74059 D98 -0.02296 -0.00012 0.00000 -0.01612 -0.01617 -0.03913 D99 -2.03483 -0.00014 0.00000 -0.03379 -0.03379 -2.06862 D100 0.72479 -0.00018 0.00000 -0.02704 -0.02710 0.69769 D101 0.08435 -0.00001 0.00000 -0.00101 -0.00101 0.08334 D102 0.79727 -0.00012 0.00000 -0.01239 -0.01247 0.78480 D103 -1.21460 -0.00014 0.00000 -0.03006 -0.03009 -1.24469 D104 1.54502 -0.00018 0.00000 -0.02331 -0.02340 1.52161 D105 -2.04257 0.00004 0.00000 0.00553 0.00558 -2.03699 D106 -1.32964 -0.00007 0.00000 -0.00585 -0.00588 -1.33553 D107 2.94167 -0.00009 0.00000 -0.02352 -0.02350 2.91817 D108 -0.58190 -0.00013 0.00000 -0.01677 -0.01681 -0.59871 D109 1.61820 0.00012 0.00000 0.01796 0.01799 1.63619 D110 2.33112 0.00001 0.00000 0.00658 0.00653 2.33765 D111 0.31925 0.00000 0.00000 -0.01109 -0.01109 0.30816 D112 3.07887 -0.00005 0.00000 -0.00434 -0.00440 3.07447 D113 0.05353 0.00008 0.00000 0.00224 0.00225 0.05578 D114 -0.76703 0.00010 0.00000 -0.00119 -0.00116 -0.76819 D115 1.35085 0.00005 0.00000 -0.00367 -0.00367 1.34718 D116 -2.31276 -0.00003 0.00000 -0.01466 -0.01464 -2.32740 D117 0.76339 -0.00003 0.00000 -0.00796 -0.00794 0.75545 D118 -0.05716 -0.00001 0.00000 -0.01139 -0.01136 -0.06852 D119 2.06072 -0.00006 0.00000 -0.01387 -0.01387 2.04685 D120 -1.60289 -0.00013 0.00000 -0.02486 -0.02483 -1.62773 D121 -0.70281 0.00014 0.00000 0.01716 0.01722 -0.68558 D122 -1.52336 0.00016 0.00000 0.01373 0.01381 -1.50955 D123 0.59452 0.00011 0.00000 0.01126 0.01130 0.60582 D124 -3.06909 0.00004 0.00000 0.00026 0.00033 -3.06876 D125 2.05658 0.00010 0.00000 0.02401 0.02401 2.08060 D126 1.23603 0.00012 0.00000 0.02058 0.02060 1.25663 D127 -2.92928 0.00007 0.00000 0.01811 0.01809 -2.91119 D128 -0.30970 0.00000 0.00000 0.00711 0.00712 -0.30258 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.086813 0.001800 NO RMS Displacement 0.008938 0.001200 NO Predicted change in Energy=-1.482677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305843 0.350542 0.024415 2 1 0 1.204786 -0.718657 0.001734 3 1 0 0.399469 0.881893 0.247153 4 6 0 2.523021 0.898432 0.380821 5 1 0 2.546460 1.950895 0.606682 6 6 0 3.717734 0.294140 0.040828 7 1 0 3.765740 -0.778730 0.012734 8 1 0 4.645948 0.778482 0.280274 9 6 0 1.325889 0.447417 -2.111660 10 1 0 1.235750 -0.620270 -2.188849 11 1 0 0.417790 0.988942 -2.300674 12 6 0 2.543934 1.035252 -2.393668 13 1 0 2.561852 2.104588 -2.516928 14 6 0 3.738254 0.408121 -2.094510 15 1 0 3.797788 -0.661307 -2.176690 16 1 0 4.664958 0.923174 -2.266156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074203 0.000000 3 H 1.073992 1.808459 0.000000 4 C 1.381568 2.120478 2.127818 0.000000 5 H 2.106964 3.048370 2.425200 1.076681 0.000000 6 C 2.412607 2.709649 3.376226 1.381341 2.106397 7 H 2.706748 2.561682 3.760904 2.119601 3.047994 8 H 3.377114 3.763058 4.247866 2.128689 2.426714 9 C 2.138366 2.416781 2.571192 2.801607 3.337608 10 H 2.417835 2.193010 2.981604 3.250650 4.017940 11 H 2.569481 2.972598 2.550141 3.410367 3.729519 12 C 2.801576 3.256911 3.405318 2.777940 3.136959 13 H 3.333566 4.019452 3.716319 3.138992 3.127427 14 C 3.226420 3.475964 4.105524 2.800797 3.331211 15 H 3.475413 3.387105 4.450287 3.255562 4.017036 16 H 4.105884 4.451037 4.951043 3.405143 3.714491 6 7 8 9 10 6 C 0.000000 7 H 1.074311 0.000000 8 H 1.074012 1.808661 0.000000 9 C 3.221432 3.459675 4.105331 0.000000 10 H 3.459458 3.357517 4.436499 1.074261 0.000000 11 H 4.105486 4.436810 4.958115 1.074067 1.808626 12 C 2.802468 3.251785 3.410917 1.381562 2.119917 13 H 3.340045 4.020205 3.731802 2.106671 3.048120 14 C 2.138477 2.418646 2.569178 2.412745 2.707214 15 H 2.415921 2.192804 2.971370 2.709941 2.562395 16 H 2.571983 2.983020 2.550608 3.376329 3.761338 11 12 13 14 15 11 H 0.000000 12 C 2.128681 0.000000 13 H 2.426610 1.076565 0.000000 14 C 3.377179 1.381733 2.107215 0.000000 15 H 3.763387 2.120741 3.048520 1.074232 0.000000 16 H 4.247818 2.127807 2.425218 1.074022 1.808471 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 -1.076650 -1.201495 0.174080 2 1 0 -1.108175 -1.281286 1.244852 3 1 0 -1.285517 -2.115419 -0.349920 4 6 0 -1.388565 0.008923 -0.414415 5 1 0 -1.561861 0.014092 -1.477045 6 6 0 -1.062174 1.211053 0.182625 7 1 0 -1.086394 1.280285 1.254429 8 1 0 -1.264451 2.132352 -0.330983 9 6 0 1.061676 -1.211113 0.182942 10 1 0 1.084813 -1.280726 1.254695 11 1 0 1.264496 -2.132309 -0.330754 12 6 0 1.389317 -0.008913 -0.413782 13 1 0 1.565438 -0.014133 -1.475831 14 6 0 1.076266 1.201573 0.174359 15 1 0 1.106390 1.281560 1.245186 16 1 0 1.286034 2.115414 -0.349488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5345969 3.7629782 2.3821051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8732743648 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) = -231.602798162 A.U. after 10 cycles Convg = 0.6703D-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 -0.000034590 0.000103320 0.000059156 2 1 0.000047616 -0.000036780 -0.000018897 3 1 0.000004507 -0.000045555 0.000007526 4 6 0.000045133 0.000201629 0.000034573 5 1 -0.000042430 -0.000242079 0.000089495 6 6 0.000110895 0.000025934 0.000114110 7 1 0.000035644 0.000011826 0.000018110 8 1 -0.000091663 0.000025522 -0.000006387 9 6 -0.000040481 0.000161338 -0.000150694 10 1 -0.000008341 -0.000013539 -0.000026809 11 1 0.000105100 -0.000014972 0.000014281 12 6 -0.000031688 -0.000099224 0.000057075 13 1 0.000035850 -0.000157288 -0.000046488 14 6 -0.000060343 0.000148316 -0.000168099 15 1 -0.000070049 -0.000005285 0.000005113 16 1 -0.000005158 -0.000063163 0.000017934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242079 RMS 0.000084030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162895 RMS 0.000022949 Search for a saddle point. Step number 11 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03533 0.00302 0.00369 0.00441 0.00842 Eigenvalues --- 0.00956 0.01011 0.01027 0.01068 0.01103 Eigenvalues --- 0.01113 0.01171 0.01249 0.01272 0.01324 Eigenvalues --- 0.01481 0.01589 0.02122 0.02153 0.02528 Eigenvalues --- 0.04098 0.04371 0.04652 0.04671 0.04702 Eigenvalues --- 0.04856 0.05073 0.06837 0.18498 0.22551 Eigenvalues --- 0.22967 0.25354 0.26715 0.27004 0.27187 Eigenvalues --- 0.27665 0.27900 0.28093 0.28710 0.33499 Eigenvalues --- 0.34697 0.35330 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29530 -0.29076 -0.17915 -0.17463 0.16673 R6 R9 R24 R5 R3 1 0.16342 0.16329 -0.14693 0.13867 -0.13720 RFO step: Lambda0=4.019758026D-09 Lambda=-5.00873838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159313 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00001 0.00000 0.00019 0.00019 2.03014 R2 2.02955 -0.00002 0.00000 -0.00005 -0.00005 2.02950 R3 2.61079 0.00000 0.00000 0.00032 0.00032 2.61111 R4 4.04093 0.00003 0.00000 0.00161 0.00161 4.04253 R5 4.56905 0.00003 0.00000 0.00090 0.00090 4.56994 R6 4.85562 -0.00001 0.00000 0.00203 0.00203 4.85764 R7 5.29421 -0.00003 0.00000 0.00004 0.00004 5.29425 R8 4.56705 0.00002 0.00000 -0.00086 -0.00086 4.56619 R9 4.85885 0.00002 0.00000 0.00176 0.00177 4.86061 R10 2.03463 -0.00016 0.00000 -0.00017 -0.00016 2.03447 R11 2.61036 -0.00001 0.00000 0.00037 0.00038 2.61073 R12 5.29427 0.00003 0.00000 0.00362 0.00362 5.29789 R13 5.24955 0.00003 0.00000 0.00284 0.00284 5.25238 R14 5.93183 -0.00003 0.00000 0.00365 0.00365 5.93548 R15 5.29274 0.00001 0.00000 0.00428 0.00428 5.29702 R16 5.92799 0.00000 0.00000 0.01071 0.01071 5.93870 R17 2.03015 -0.00001 0.00000 0.00016 0.00017 2.03032 R18 2.02959 -0.00007 0.00000 -0.00007 -0.00007 2.02952 R19 5.29590 0.00000 0.00000 -0.00056 -0.00056 5.29534 R20 4.04114 0.00004 0.00000 0.00173 0.00173 4.04286 R21 4.56543 0.00002 0.00000 0.00233 0.00233 4.56776 R22 4.86034 0.00000 0.00000 0.00032 0.00032 4.86066 R23 4.57058 0.00003 0.00000 -0.00238 -0.00238 4.56820 R24 4.85504 0.00001 0.00000 0.00355 0.00355 4.85860 R25 2.03006 0.00001 0.00000 -0.00003 -0.00002 2.03004 R26 2.02969 -0.00008 0.00000 -0.00024 -0.00024 2.02946 R27 2.61077 -0.00010 0.00000 -0.00058 -0.00058 2.61020 R28 2.03441 -0.00009 0.00000 -0.00050 -0.00050 2.03391 R29 2.61110 -0.00010 0.00000 -0.00075 -0.00075 2.61035 R30 2.03000 -0.00002 0.00000 0.00003 0.00003 2.03004 R31 2.02961 -0.00002 0.00000 -0.00018 -0.00018 2.02943 A1 2.00141 0.00001 0.00000 0.00007 0.00007 2.00147 A2 2.07493 0.00000 0.00000 -0.00019 -0.00018 2.07475 A3 1.13547 -0.00001 0.00000 -0.00125 -0.00125 1.13422 A4 1.76774 0.00000 0.00000 0.00022 0.00022 1.76796 A5 1.84067 -0.00003 0.00000 -0.00301 -0.00302 1.83766 A6 2.08726 0.00000 0.00000 0.00012 0.00011 2.08737 A7 1.94339 -0.00001 0.00000 -0.00167 -0.00167 1.94172 A8 1.34187 0.00001 0.00000 0.00046 0.00046 1.34233 A9 2.01644 0.00000 0.00000 0.00205 0.00205 2.01849 A10 2.00525 0.00001 0.00000 0.00242 0.00242 2.00767 A11 2.02572 -0.00001 0.00000 -0.00052 -0.00053 2.02520 A12 0.73983 -0.00001 0.00000 -0.00030 -0.00030 0.73953 A13 0.82420 -0.00002 0.00000 -0.00015 -0.00015 0.82405 A14 0.81068 -0.00003 0.00000 -0.00027 -0.00027 0.81041 A15 2.04986 0.00000 0.00000 0.00050 0.00050 2.05036 A16 2.12351 -0.00002 0.00000 -0.00045 -0.00045 2.12306 A17 1.49586 -0.00002 0.00000 -0.00036 -0.00036 1.49550 A18 1.65574 -0.00003 0.00000 -0.00199 -0.00199 1.65375 A19 2.04928 0.00001 0.00000 0.00072 0.00072 2.04999 A20 1.93189 0.00001 0.00000 0.00243 0.00243 1.93432 A21 1.38755 0.00004 0.00000 0.00491 0.00491 1.39246 A22 1.92525 0.00002 0.00000 0.00499 0.00499 1.93024 A23 1.65105 -0.00002 0.00000 -0.00013 -0.00013 1.65092 A24 1.50092 -0.00002 0.00000 -0.00229 -0.00229 1.49863 A25 0.71645 -0.00003 0.00000 -0.00072 -0.00072 0.71573 A26 0.89045 -0.00003 0.00000 -0.00060 -0.00060 0.88985 A27 0.71671 -0.00003 0.00000 -0.00083 -0.00083 0.71588 A28 2.07369 0.00001 0.00000 0.00029 0.00029 2.07398 A29 2.08901 -0.00002 0.00000 -0.00049 -0.00049 2.08852 A30 2.01262 -0.00002 0.00000 -0.00045 -0.00045 2.01217 A31 2.01785 -0.00001 0.00000 0.00250 0.00250 2.02035 A32 2.00157 0.00002 0.00000 0.00000 0.00000 2.00157 A33 1.83392 -0.00001 0.00000 -0.00061 -0.00061 1.83330 A34 1.13687 0.00000 0.00000 -0.00200 -0.00199 1.13488 A35 1.77658 -0.00001 0.00000 -0.00336 -0.00336 1.77322 A36 2.02239 -0.00001 0.00000 -0.00014 -0.00014 2.02225 A37 1.93301 0.00002 0.00000 0.00239 0.00239 1.93540 A38 1.34015 0.00001 0.00000 0.00121 0.00122 1.34136 A39 0.82454 -0.00003 0.00000 -0.00029 -0.00029 0.82425 A40 0.80984 -0.00002 0.00000 0.00004 0.00004 0.80988 A41 0.73953 -0.00001 0.00000 -0.00018 -0.00018 0.73935 A42 0.73957 0.00000 0.00000 -0.00008 -0.00008 0.73949 A43 0.82454 -0.00001 0.00000 -0.00035 -0.00035 0.82419 A44 1.13635 0.00000 0.00000 -0.00047 -0.00047 1.13588 A45 1.93348 0.00001 0.00000 0.00217 0.00217 1.93565 A46 2.01304 -0.00001 0.00000 -0.00211 -0.00212 2.01092 A47 0.81011 -0.00001 0.00000 -0.00041 -0.00041 0.80970 A48 1.77586 -0.00001 0.00000 -0.00197 -0.00197 1.77389 A49 1.34038 0.00001 0.00000 0.00059 0.00060 1.34098 A50 2.01864 0.00001 0.00000 0.00106 0.00105 2.01970 A51 1.83359 0.00000 0.00000 0.00113 0.00113 1.83472 A52 2.02269 -0.00001 0.00000 -0.00141 -0.00141 2.02128 A53 2.00150 0.00001 0.00000 0.00003 0.00003 2.00153 A54 2.07395 -0.00001 0.00000 0.00010 0.00010 2.07405 A55 2.08859 0.00000 0.00000 0.00007 0.00007 2.08866 A56 0.71692 -0.00002 0.00000 -0.00086 -0.00086 0.71605 A57 0.89012 0.00000 0.00000 0.00005 0.00005 0.89017 A58 1.92723 0.00000 0.00000 0.00176 0.00176 1.92899 A59 1.65508 0.00000 0.00000 -0.00006 -0.00006 1.65502 A60 0.71664 -0.00002 0.00000 -0.00078 -0.00078 0.71586 A61 1.50041 -0.00001 0.00000 -0.00095 -0.00095 1.49946 A62 1.38937 0.00003 0.00000 0.00163 0.00163 1.39100 A63 1.49543 -0.00001 0.00000 0.00102 0.00101 1.49644 A64 1.65031 0.00002 0.00000 0.00175 0.00175 1.65206 A65 1.93388 -0.00001 0.00000 -0.00082 -0.00082 1.93306 A66 2.04955 -0.00001 0.00000 -0.00023 -0.00023 2.04932 A67 2.12322 0.00002 0.00000 0.00133 0.00133 2.12455 A68 2.05017 -0.00001 0.00000 -0.00046 -0.00046 2.04971 A69 0.82416 0.00000 0.00000 -0.00022 -0.00022 0.82395 A70 0.81087 -0.00002 0.00000 -0.00074 -0.00074 0.81013 A71 1.83997 -0.00001 0.00000 -0.00144 -0.00144 1.83853 A72 2.01714 -0.00001 0.00000 0.00069 0.00069 2.01782 A73 0.73980 -0.00001 0.00000 -0.00018 -0.00018 0.73962 A74 2.00554 0.00001 0.00000 0.00073 0.00073 2.00626 A75 1.13460 0.00000 0.00000 0.00008 0.00009 1.13469 A76 1.94417 -0.00002 0.00000 -0.00197 -0.00197 1.94220 A77 2.02648 0.00000 0.00000 -0.00201 -0.00201 2.02447 A78 1.76669 0.00000 0.00000 0.00145 0.00145 1.76814 A79 1.34257 0.00000 0.00000 -0.00026 -0.00026 1.34232 A80 2.07508 -0.00002 0.00000 -0.00032 -0.00032 2.07476 A81 2.08696 0.00002 0.00000 0.00073 0.00073 2.08769 A82 2.00134 0.00001 0.00000 0.00014 0.00014 2.00148 D1 -2.91276 0.00000 0.00000 0.00172 0.00172 -2.91104 D2 0.60519 0.00000 0.00000 -0.00073 -0.00073 0.60446 D3 2.04705 -0.00003 0.00000 -0.00360 -0.00360 2.04345 D4 1.34765 0.00000 0.00000 -0.00311 -0.00311 1.34454 D5 -0.30369 0.00001 0.00000 0.00173 0.00173 -0.30196 D6 -3.06892 0.00001 0.00000 -0.00072 -0.00072 -3.06964 D7 -1.62705 -0.00002 0.00000 -0.00360 -0.00360 -1.63065 D8 -2.32646 0.00001 0.00000 -0.00310 -0.00310 -2.32956 D9 2.07817 0.00001 0.00000 0.00220 0.00220 2.08036 D10 -0.68707 0.00000 0.00000 -0.00025 -0.00026 -0.68732 D11 0.75480 -0.00003 0.00000 -0.00313 -0.00313 0.75167 D12 0.05539 0.00000 0.00000 -0.00263 -0.00263 0.05276 D13 1.25437 0.00002 0.00000 0.00206 0.00206 1.25643 D14 -1.51086 0.00002 0.00000 -0.00039 -0.00039 -1.51125 D15 -0.06900 -0.00001 0.00000 -0.00326 -0.00326 -0.07226 D16 -0.76841 0.00002 0.00000 -0.00277 -0.00277 -0.77117 D17 -2.51179 0.00003 0.00000 0.00026 0.00026 -2.51153 D18 -1.52046 0.00000 0.00000 -0.00080 -0.00080 -1.52126 D19 3.00469 0.00001 0.00000 0.00158 0.00158 3.00628 D20 -1.15455 0.00000 0.00000 0.00162 0.00162 -1.15293 D21 1.54185 0.00003 0.00000 0.00116 0.00117 1.54302 D22 2.53319 0.00000 0.00000 0.00011 0.00011 2.53329 D23 0.77515 0.00002 0.00000 0.00249 0.00249 0.77764 D24 2.89910 0.00000 0.00000 0.00252 0.00252 2.90162 D25 -3.06269 0.00002 0.00000 -0.00305 -0.00305 -3.06574 D26 -2.07136 -0.00001 0.00000 -0.00411 -0.00411 -2.07547 D27 2.45379 0.00000 0.00000 -0.00173 -0.00173 2.45206 D28 -1.70544 -0.00001 0.00000 -0.00170 -0.00169 -1.70714 D29 2.18345 0.00001 0.00000 -0.00283 -0.00283 2.18062 D30 -3.10840 -0.00002 0.00000 -0.00389 -0.00389 -3.11229 D31 1.41675 0.00000 0.00000 -0.00151 -0.00151 1.41524 D32 -2.74249 -0.00002 0.00000 -0.00147 -0.00147 -2.74396 D33 -0.59768 -0.00001 0.00000 -0.00194 -0.00194 -0.59963 D34 3.07501 -0.00003 0.00000 -0.00153 -0.00153 3.07348 D35 0.69907 -0.00001 0.00000 -0.00442 -0.00442 0.69465 D36 1.52270 -0.00003 0.00000 -0.00421 -0.00422 1.51848 D37 2.92015 -0.00001 0.00000 -0.00435 -0.00435 2.91580 D38 0.30966 -0.00003 0.00000 -0.00394 -0.00394 0.30573 D39 -2.06629 -0.00002 0.00000 -0.00683 -0.00682 -2.07311 D40 -1.24266 -0.00003 0.00000 -0.00662 -0.00662 -1.24928 D41 -1.33554 -0.00001 0.00000 -0.00132 -0.00132 -1.33686 D42 2.33716 -0.00002 0.00000 -0.00091 -0.00091 2.33625 D43 -0.03878 -0.00001 0.00000 -0.00380 -0.00379 -0.04258 D44 0.78485 -0.00002 0.00000 -0.00359 -0.00359 0.78125 D45 -2.03675 0.00002 0.00000 -0.00014 -0.00013 -2.03688 D46 1.63595 0.00001 0.00000 0.00028 0.00028 1.63623 D47 -0.74000 0.00002 0.00000 -0.00261 -0.00261 -0.74261 D48 0.08363 0.00001 0.00000 -0.00241 -0.00241 0.08122 D49 -2.45017 0.00000 0.00000 0.00085 0.00085 -2.44933 D50 -1.41341 0.00000 0.00000 0.00114 0.00114 -1.41227 D51 -3.01929 0.00002 0.00000 0.00507 0.00507 -3.01421 D52 -0.79095 0.00002 0.00000 0.00503 0.00503 -0.78592 D53 1.71052 -0.00001 0.00000 -0.00069 -0.00069 1.70983 D54 2.74728 -0.00001 0.00000 -0.00039 -0.00039 2.74689 D55 1.14141 0.00001 0.00000 0.00354 0.00354 1.14494 D56 -2.91344 0.00001 0.00000 0.00350 0.00350 -2.90995 D57 3.08096 -0.00003 0.00000 -0.00432 -0.00432 3.07663 D58 -2.16547 -0.00002 0.00000 -0.00403 -0.00403 -2.16950 D59 2.51184 -0.00001 0.00000 -0.00010 -0.00010 2.51174 D60 -1.54301 0.00000 0.00000 -0.00014 -0.00014 -1.54315 D61 2.08971 -0.00001 0.00000 -0.00371 -0.00371 2.08599 D62 3.12647 -0.00001 0.00000 -0.00342 -0.00342 3.12305 D63 1.52059 0.00001 0.00000 0.00051 0.00051 1.52111 D64 -2.53426 0.00001 0.00000 0.00047 0.00047 -2.53378 D65 -1.70491 -0.00001 0.00000 -0.00142 -0.00142 -1.70633 D66 -2.74184 0.00000 0.00000 -0.00165 -0.00166 -2.74350 D67 -1.15466 0.00001 0.00000 0.00155 0.00155 -1.15311 D68 2.89915 0.00002 0.00000 0.00205 0.00206 2.90120 D69 2.45500 -0.00001 0.00000 -0.00264 -0.00264 2.45236 D70 1.41808 0.00000 0.00000 -0.00288 -0.00288 1.41520 D71 3.00526 0.00001 0.00000 0.00032 0.00032 3.00558 D72 0.77588 0.00002 0.00000 0.00083 0.00083 0.77671 D73 -2.07118 -0.00002 0.00000 -0.00337 -0.00337 -2.07455 D74 -3.10811 -0.00001 0.00000 -0.00361 -0.00361 -3.11172 D75 -1.52093 0.00000 0.00000 -0.00040 -0.00040 -1.52133 D76 2.53288 0.00001 0.00000 0.00010 0.00010 2.53298 D77 -3.06198 0.00000 0.00000 -0.00295 -0.00295 -3.06493 D78 2.18428 0.00001 0.00000 -0.00319 -0.00319 2.18110 D79 -2.51172 0.00002 0.00000 0.00002 0.00002 -2.51170 D80 1.54208 0.00002 0.00000 0.00052 0.00052 1.54261 D81 1.52004 0.00001 0.00000 0.00096 0.00096 1.52100 D82 2.51185 -0.00002 0.00000 -0.00025 -0.00025 2.51160 D83 1.14127 0.00002 0.00000 0.00355 0.00356 1.14482 D84 -3.01883 0.00002 0.00000 0.00389 0.00389 -3.01494 D85 -2.53467 0.00002 0.00000 0.00036 0.00036 -2.53430 D86 -1.54285 -0.00001 0.00000 -0.00084 -0.00084 -1.54370 D87 -2.91344 0.00003 0.00000 0.00296 0.00296 -2.91048 D88 -0.79035 0.00002 0.00000 0.00330 0.00330 -0.78706 D89 2.08970 -0.00001 0.00000 -0.00304 -0.00304 2.08666 D90 3.08151 -0.00004 0.00000 -0.00424 -0.00424 3.07727 D91 1.71093 0.00000 0.00000 -0.00044 -0.00044 1.71049 D92 -2.44917 -0.00001 0.00000 -0.00010 -0.00010 -2.44928 D93 3.12654 0.00000 0.00000 -0.00316 -0.00316 3.12339 D94 -2.16483 -0.00002 0.00000 -0.00436 -0.00436 -2.16919 D95 2.74777 0.00001 0.00000 -0.00056 -0.00056 2.74721 D96 -1.41233 0.00001 0.00000 -0.00022 -0.00022 -1.41255 D97 -0.74059 0.00001 0.00000 -0.00241 -0.00241 -0.74299 D98 -0.03913 -0.00002 0.00000 -0.00376 -0.00376 -0.04289 D99 -2.06862 -0.00002 0.00000 -0.00380 -0.00380 -2.07241 D100 0.69769 -0.00001 0.00000 -0.00201 -0.00201 0.69568 D101 0.08334 0.00000 0.00000 -0.00274 -0.00274 0.08059 D102 0.78480 -0.00002 0.00000 -0.00410 -0.00410 0.78070 D103 -1.24469 -0.00002 0.00000 -0.00413 -0.00414 -1.24883 D104 1.52161 -0.00002 0.00000 -0.00234 -0.00235 1.51926 D105 -2.03699 0.00002 0.00000 -0.00096 -0.00095 -2.03794 D106 -1.33553 -0.00001 0.00000 -0.00231 -0.00231 -1.33784 D107 2.91817 -0.00001 0.00000 -0.00235 -0.00234 2.91582 D108 -0.59871 0.00000 0.00000 -0.00056 -0.00056 -0.59927 D109 1.63619 0.00002 0.00000 -0.00138 -0.00138 1.63482 D110 2.33765 -0.00001 0.00000 -0.00273 -0.00273 2.33492 D111 0.30816 -0.00001 0.00000 -0.00277 -0.00277 0.30539 D112 3.07447 -0.00001 0.00000 -0.00098 -0.00098 3.07349 D113 0.05578 0.00000 0.00000 -0.00267 -0.00267 0.05311 D114 -0.76819 0.00002 0.00000 -0.00228 -0.00228 -0.77047 D115 1.34718 0.00000 0.00000 -0.00235 -0.00235 1.34482 D116 -2.32740 0.00001 0.00000 -0.00119 -0.00118 -2.32858 D117 0.75545 -0.00003 0.00000 -0.00332 -0.00332 0.75213 D118 -0.06852 -0.00001 0.00000 -0.00293 -0.00293 -0.07145 D119 2.04685 -0.00003 0.00000 -0.00301 -0.00301 2.04384 D120 -1.62773 -0.00002 0.00000 -0.00184 -0.00184 -1.62956 D121 -0.68558 -0.00001 0.00000 -0.00263 -0.00263 -0.68821 D122 -1.50955 0.00001 0.00000 -0.00224 -0.00224 -1.51179 D123 0.60582 -0.00001 0.00000 -0.00231 -0.00231 0.60351 D124 -3.06876 0.00000 0.00000 -0.00115 -0.00114 -3.06990 D125 2.08060 0.00000 0.00000 -0.00079 -0.00080 2.07980 D126 1.25663 0.00001 0.00000 -0.00040 -0.00040 1.25622 D127 -2.91119 0.00000 0.00000 -0.00048 -0.00048 -2.91167 D128 -0.30258 0.00000 0.00000 0.00069 0.00069 -0.30189 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010369 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-2.502413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306302 0.349648 0.024279 2 1 0 1.207322 -0.719791 -0.000904 3 1 0 0.398929 0.878762 0.248136 4 6 0 2.522627 0.898911 0.382143 5 1 0 2.544397 1.950421 0.612169 6 6 0 3.718284 0.296557 0.041221 7 1 0 3.768366 -0.776301 0.012937 8 1 0 4.645561 0.782641 0.280593 9 6 0 1.325278 0.448818 -2.112554 10 1 0 1.232799 -0.618600 -2.190517 11 1 0 0.418418 0.992419 -2.300856 12 6 0 2.544321 1.034169 -2.393920 13 1 0 2.563865 2.103054 -2.518501 14 6 0 3.737866 0.406196 -2.095269 15 1 0 3.795586 -0.663478 -2.175757 16 1 0 4.665295 0.919487 -2.267694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074305 0.000000 3 H 1.073965 1.808561 0.000000 4 C 1.381739 2.120601 2.128018 0.000000 5 H 2.107360 3.048550 2.425697 1.076596 0.000000 6 C 2.412625 2.709182 3.376373 1.381540 2.106955 7 H 2.707332 2.561705 3.761338 2.120027 3.048310 8 H 3.376955 3.762716 4.247844 2.128539 2.426632 9 C 2.139217 2.416325 2.572126 2.803523 3.341434 10 H 2.418310 2.192098 2.980681 3.253471 4.021841 11 H 2.570553 2.973855 2.551599 3.411000 3.731389 12 C 2.801597 3.254300 3.406952 2.779441 3.142625 13 H 3.334911 4.018328 3.720232 3.140923 3.134450 14 C 3.226172 3.472444 4.106504 2.803060 3.337548 15 H 3.473200 3.381164 4.448713 3.256430 4.021253 16 H 4.106177 4.447825 4.953074 3.407798 3.722184 6 7 8 9 10 6 C 0.000000 7 H 1.074399 0.000000 8 H 1.073974 1.808704 0.000000 9 C 3.223105 3.462269 4.106443 0.000000 10 H 3.463495 3.362912 4.440361 1.074249 0.000000 11 H 4.105930 4.438937 4.957481 1.073943 1.808527 12 C 2.802173 3.251007 3.410498 1.381256 2.119695 13 H 3.338906 4.018668 3.729863 2.106037 3.047411 14 C 2.139391 2.417387 2.571059 2.413027 2.708254 15 H 2.417154 2.191769 2.974454 2.709911 2.563222 16 H 2.572151 2.980177 2.552036 3.376583 3.762139 11 12 13 14 15 11 H 0.000000 12 C 2.128348 0.000000 13 H 2.425659 1.076299 0.000000 14 C 3.377078 1.381338 2.106356 0.000000 15 H 3.763364 2.120204 3.047673 1.074249 0.000000 16 H 4.247632 2.127819 2.424818 1.073928 1.808486 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 -1.073735 -1.203433 0.175960 2 1 0 -1.101610 -1.281252 1.247080 3 1 0 -1.282259 -2.118760 -0.345666 4 6 0 -1.390291 0.005425 -0.413665 5 1 0 -1.568776 0.008611 -1.475358 6 6 0 -1.065029 1.209171 0.181190 7 1 0 -1.088231 1.280411 1.252974 8 1 0 -1.269686 2.129049 -0.333942 9 6 0 1.065469 -1.209378 0.180672 10 1 0 1.090481 -1.281305 1.252218 11 1 0 1.269299 -2.128905 -0.335349 12 6 0 1.389129 -0.005385 -0.413899 13 1 0 1.565626 -0.008578 -1.475622 14 6 0 1.074346 1.203627 0.175419 15 1 0 1.103528 1.281878 1.246417 16 1 0 1.282296 2.118692 -0.346821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348413 3.7600467 2.3806205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8433467027 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) = -231.602800874 A.U. after 11 cycles Convg = 0.2117D-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 0.000063016 0.000059405 0.000088597 2 1 0.000050632 0.000054607 0.000004473 3 1 -0.000017415 -0.000039650 0.000005570 4 6 0.000017795 -0.000054987 -0.000120017 5 1 -0.000027771 -0.000172663 -0.000054939 6 6 -0.000013547 -0.000030951 0.000156213 7 1 0.000005165 0.000106490 0.000032076 8 1 -0.000035936 0.000009142 -0.000010822 9 6 -0.000102679 -0.000101904 0.000054423 10 1 -0.000023556 -0.000023127 0.000008459 11 1 0.000042452 0.000032220 -0.000020742 12 6 0.000003879 0.000201235 -0.000162592 13 1 0.000025192 0.000073635 0.000002111 14 6 0.000025464 -0.000106818 0.000004044 15 1 -0.000024240 -0.000002033 0.000030590 16 1 0.000011549 -0.000004600 -0.000017443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201235 RMS 0.000069070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096970 RMS 0.000019709 Search for a saddle point. Step number 12 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03533 -0.00001 0.00408 0.00550 0.00891 Eigenvalues --- 0.00952 0.01011 0.01044 0.01066 0.01103 Eigenvalues --- 0.01113 0.01175 0.01249 0.01272 0.01344 Eigenvalues --- 0.01482 0.01589 0.02120 0.02147 0.02528 Eigenvalues --- 0.04092 0.04370 0.04651 0.04670 0.04701 Eigenvalues --- 0.04878 0.05073 0.06837 0.18495 0.22534 Eigenvalues --- 0.22973 0.25351 0.26711 0.27002 0.27185 Eigenvalues --- 0.27663 0.27899 0.28089 0.28705 0.33496 Eigenvalues --- 0.34694 0.35321 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29489 -0.29125 -0.17936 -0.17349 0.16712 R9 R6 R24 R5 R3 1 0.16269 0.16266 -0.14827 0.13868 -0.13728 RFO step: Lambda0=1.081591276D-08 Lambda=-9.16439019D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.02950103 RMS(Int)= 0.00122510 Iteration 2 RMS(Cart)= 0.00064672 RMS(Int)= 0.00076454 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00076454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 -0.00004 0.00000 -0.00426 -0.00346 2.02668 R2 2.02950 0.00000 0.00000 -0.00120 -0.00094 2.02856 R3 2.61111 -0.00009 0.00000 -0.01480 -0.01409 2.59702 R4 4.04253 0.00001 0.00000 0.00902 0.00864 4.05117 R5 4.56994 0.00001 0.00000 -0.05071 -0.05103 4.51891 R6 4.85764 0.00001 0.00000 0.04420 0.04420 4.90185 R7 5.29425 0.00003 0.00000 0.07682 0.07622 5.37047 R8 4.56619 -0.00002 0.00000 0.03437 0.03425 4.60044 R9 4.86061 0.00000 0.00000 0.00485 0.00514 4.86575 R10 2.03447 -0.00010 0.00000 -0.01407 -0.01405 2.02043 R11 2.61073 -0.00009 0.00000 -0.00980 -0.00874 2.60200 R12 5.29789 -0.00002 0.00000 -0.04195 -0.04299 5.25490 R13 5.25238 0.00001 0.00000 0.03238 0.03268 5.28506 R14 5.93548 0.00005 0.00000 0.12705 0.12715 6.06264 R15 5.29702 -0.00003 0.00000 -0.01437 -0.01612 5.28090 R16 5.93870 -0.00006 0.00000 0.04123 0.04208 5.98078 R17 2.03032 -0.00007 0.00000 -0.00468 -0.00353 2.02679 R18 2.02952 -0.00003 0.00000 0.00060 0.00207 2.03159 R19 5.29534 0.00005 0.00000 0.05108 0.04921 5.34455 R20 4.04286 0.00002 0.00000 0.01001 0.00891 4.05177 R21 4.56776 0.00000 0.00000 -0.01444 -0.01461 4.55315 R22 4.86066 0.00002 0.00000 0.01782 0.01803 4.87869 R23 4.56820 -0.00001 0.00000 -0.00095 -0.00099 4.56721 R24 4.85860 0.00000 0.00000 0.03516 0.03492 4.89352 R25 2.03004 0.00001 0.00000 0.00225 0.00329 2.03332 R26 2.02946 -0.00002 0.00000 0.00300 0.00349 2.03295 R27 2.61020 0.00008 0.00000 0.01656 0.01754 2.62773 R28 2.03391 0.00002 0.00000 0.00891 0.01005 2.04396 R29 2.61035 0.00006 0.00000 0.01296 0.01413 2.62448 R30 2.03004 -0.00001 0.00000 0.00265 0.00415 2.03418 R31 2.02943 0.00000 0.00000 0.00164 0.00266 2.03209 A1 2.00147 0.00000 0.00000 0.00030 0.00058 2.00205 A2 2.07475 -0.00002 0.00000 -0.00299 -0.00319 2.07156 A3 1.13422 0.00000 0.00000 0.00910 0.00984 1.14406 A4 1.76796 0.00000 0.00000 0.03279 0.03237 1.80033 A5 1.83766 0.00000 0.00000 -0.01606 -0.01638 1.82127 A6 2.08737 0.00001 0.00000 0.00655 0.00658 2.09395 A7 1.94172 -0.00001 0.00000 -0.02257 -0.02266 1.91906 A8 1.34233 0.00000 0.00000 0.00350 0.00425 1.34658 A9 2.01849 0.00000 0.00000 0.02010 0.01988 2.03838 A10 2.00767 0.00002 0.00000 0.00717 0.00655 2.01423 A11 2.02520 0.00001 0.00000 -0.04031 -0.04056 1.98464 A12 0.73953 0.00000 0.00000 -0.00007 0.00003 0.73956 A13 0.82405 0.00002 0.00000 -0.00255 -0.00250 0.82156 A14 0.81041 0.00000 0.00000 -0.00988 -0.00948 0.80092 A15 2.05036 -0.00001 0.00000 -0.01114 -0.01117 2.03919 A16 2.12306 0.00003 0.00000 0.03031 0.02947 2.15253 A17 1.49550 0.00002 0.00000 0.02987 0.02910 1.52460 A18 1.65375 0.00002 0.00000 0.00240 0.00169 1.65544 A19 2.04999 -0.00001 0.00000 -0.00635 -0.00642 2.04357 A20 1.93432 -0.00001 0.00000 -0.01615 -0.01627 1.91804 A21 1.39246 -0.00002 0.00000 0.01906 0.02012 1.41258 A22 1.93024 0.00000 0.00000 0.03691 0.03708 1.96733 A23 1.65092 0.00003 0.00000 0.03613 0.03488 1.68580 A24 1.49863 0.00002 0.00000 -0.01516 -0.01589 1.48274 A25 0.71573 0.00002 0.00000 -0.00283 -0.00285 0.71288 A26 0.88985 0.00002 0.00000 0.00443 0.00465 0.89451 A27 0.71588 0.00001 0.00000 -0.00542 -0.00526 0.71062 A28 2.07398 -0.00001 0.00000 0.00062 0.00082 2.07480 A29 2.08852 0.00000 0.00000 -0.00050 -0.00094 2.08758 A30 2.01217 0.00000 0.00000 -0.04416 -0.04542 1.96675 A31 2.02035 0.00001 0.00000 0.02508 0.02306 2.04341 A32 2.00157 0.00000 0.00000 -0.00140 -0.00082 2.00075 A33 1.83330 0.00001 0.00000 0.03129 0.03075 1.86405 A34 1.13488 0.00000 0.00000 -0.00698 -0.00516 1.12972 A35 1.77322 0.00000 0.00000 -0.03853 -0.03837 1.73484 A36 2.02225 -0.00001 0.00000 -0.02517 -0.02590 1.99635 A37 1.93540 0.00000 0.00000 0.05190 0.05202 1.98742 A38 1.34136 0.00000 0.00000 0.01694 0.01840 1.35976 A39 0.82425 0.00001 0.00000 -0.00264 -0.00182 0.82243 A40 0.80988 0.00000 0.00000 -0.00489 -0.00457 0.80531 A41 0.73935 0.00000 0.00000 0.00026 0.00091 0.74026 A42 0.73949 -0.00001 0.00000 -0.00370 -0.00345 0.73604 A43 0.82419 -0.00003 0.00000 -0.00125 -0.00100 0.82319 A44 1.13588 0.00001 0.00000 -0.02854 -0.02785 1.10803 A45 1.93565 0.00002 0.00000 0.03973 0.03952 1.97517 A46 2.01092 -0.00002 0.00000 -0.00035 -0.00114 2.00978 A47 0.80970 -0.00001 0.00000 0.00260 0.00283 0.81253 A48 1.77389 -0.00001 0.00000 -0.05182 -0.05179 1.72210 A49 1.34098 0.00001 0.00000 0.02111 0.02173 1.36271 A50 2.01970 -0.00001 0.00000 0.04869 0.04831 2.06801 A51 1.83472 -0.00001 0.00000 -0.00392 -0.00426 1.83046 A52 2.02128 0.00000 0.00000 -0.00185 -0.00201 2.01927 A53 2.00153 0.00001 0.00000 -0.00012 0.00009 2.00162 A54 2.07405 0.00002 0.00000 0.00144 0.00123 2.07528 A55 2.08866 -0.00002 0.00000 -0.01106 -0.01114 2.07752 A56 0.71605 -0.00003 0.00000 -0.01421 -0.01399 0.70206 A57 0.89017 -0.00003 0.00000 -0.00794 -0.00767 0.88250 A58 1.92899 0.00001 0.00000 0.06571 0.06551 1.99450 A59 1.65502 -0.00004 0.00000 -0.04026 -0.04089 1.61414 A60 0.71586 -0.00003 0.00000 -0.01124 -0.01097 0.70489 A61 1.49946 -0.00002 0.00000 -0.04811 -0.04833 1.45113 A62 1.39100 0.00003 0.00000 0.05742 0.05803 1.44903 A63 1.49644 -0.00002 0.00000 -0.00219 -0.00364 1.49280 A64 1.65206 -0.00003 0.00000 -0.00685 -0.00810 1.64396 A65 1.93306 0.00000 0.00000 0.01313 0.01308 1.94615 A66 2.04932 0.00002 0.00000 0.01398 0.01469 2.06401 A67 2.12455 -0.00003 0.00000 -0.02271 -0.02392 2.10062 A68 2.04971 0.00001 0.00000 0.01016 0.01055 2.06026 A69 0.82395 -0.00003 0.00000 -0.00086 -0.00016 0.82378 A70 0.81013 -0.00002 0.00000 -0.00269 -0.00219 0.80795 A71 1.83853 -0.00002 0.00000 -0.05093 -0.05126 1.78727 A72 2.01782 0.00000 0.00000 0.04424 0.04356 2.06139 A73 0.73962 -0.00002 0.00000 -0.00456 -0.00391 0.73571 A74 2.00626 0.00000 0.00000 0.05115 0.05005 2.05631 A75 1.13469 0.00001 0.00000 -0.01302 -0.01124 1.12345 A76 1.94220 0.00000 0.00000 -0.03400 -0.03368 1.90852 A77 2.02447 -0.00002 0.00000 -0.01733 -0.01878 2.00570 A78 1.76814 0.00000 0.00000 0.01888 0.01834 1.78648 A79 1.34232 0.00001 0.00000 0.00890 0.01058 1.35290 A80 2.07476 0.00001 0.00000 -0.00087 -0.00032 2.07444 A81 2.08769 -0.00001 0.00000 -0.00491 -0.00603 2.08167 A82 2.00148 0.00001 0.00000 0.00105 0.00186 2.00334 D1 -2.91104 0.00000 0.00000 -0.00027 -0.00067 -2.91171 D2 0.60446 -0.00002 0.00000 -0.03708 -0.03688 0.56758 D3 2.04345 0.00001 0.00000 -0.04097 -0.04126 2.00219 D4 1.34454 0.00000 0.00000 -0.04142 -0.04146 1.30308 D5 -0.30196 -0.00001 0.00000 0.00771 0.00772 -0.29424 D6 -3.06964 -0.00003 0.00000 -0.02910 -0.02849 -3.09813 D7 -1.63065 0.00000 0.00000 -0.03299 -0.03287 -1.66352 D8 -2.32956 -0.00002 0.00000 -0.03344 -0.03308 -2.36264 D9 2.08036 0.00001 0.00000 -0.01325 -0.01417 2.06619 D10 -0.68732 -0.00001 0.00000 -0.05006 -0.05038 -0.73770 D11 0.75167 0.00001 0.00000 -0.05395 -0.05476 0.69691 D12 0.05276 0.00000 0.00000 -0.05440 -0.05497 -0.00221 D13 1.25643 0.00000 0.00000 -0.00742 -0.00690 1.24953 D14 -1.51125 -0.00002 0.00000 -0.04423 -0.04311 -1.55436 D15 -0.07226 0.00001 0.00000 -0.04812 -0.04749 -0.11975 D16 -0.77117 0.00000 0.00000 -0.04858 -0.04769 -0.81887 D17 -2.51153 0.00002 0.00000 -0.00089 -0.00088 -2.51241 D18 -1.52126 0.00001 0.00000 -0.00844 -0.00840 -1.52966 D19 3.00628 0.00002 0.00000 0.02575 0.02614 3.03241 D20 -1.15293 0.00001 0.00000 0.03900 0.03841 -1.11451 D21 1.54302 0.00002 0.00000 -0.00255 -0.00232 1.54070 D22 2.53329 0.00001 0.00000 -0.01010 -0.00984 2.52345 D23 0.77764 0.00002 0.00000 0.02409 0.02469 0.80234 D24 2.90162 0.00001 0.00000 0.03734 0.03697 2.93860 D25 -3.06574 0.00000 0.00000 -0.05320 -0.05347 -3.11921 D26 -2.07547 -0.00001 0.00000 -0.06075 -0.06098 -2.13645 D27 2.45206 0.00000 0.00000 -0.02656 -0.02645 2.42562 D28 -1.70714 0.00000 0.00000 -0.01331 -0.01417 -1.72131 D29 2.18062 0.00001 0.00000 -0.05959 -0.05979 2.12083 D30 -3.11229 0.00000 0.00000 -0.06713 -0.06731 3.10358 D31 1.41524 0.00001 0.00000 -0.03295 -0.03278 1.38246 D32 -2.74396 0.00001 0.00000 -0.01970 -0.02050 -2.76446 D33 -0.59963 0.00001 0.00000 -0.01594 -0.01586 -0.61548 D34 3.07348 0.00001 0.00000 -0.01291 -0.01370 3.05979 D35 0.69465 0.00001 0.00000 -0.04337 -0.04180 0.65285 D36 1.51848 0.00001 0.00000 -0.04786 -0.04944 1.46904 D37 2.91580 -0.00001 0.00000 -0.05176 -0.05121 2.86459 D38 0.30573 -0.00001 0.00000 -0.04873 -0.04905 0.25668 D39 -2.07311 -0.00001 0.00000 -0.07920 -0.07715 -2.15026 D40 -1.24928 -0.00001 0.00000 -0.08368 -0.08479 -1.33407 D41 -1.33686 0.00000 0.00000 -0.05063 -0.05104 -1.38789 D42 2.33625 0.00000 0.00000 -0.04760 -0.04888 2.28738 D43 -0.04258 0.00000 0.00000 -0.07806 -0.07698 -0.11956 D44 0.78125 0.00000 0.00000 -0.08255 -0.08462 0.69663 D45 -2.03688 -0.00002 0.00000 -0.03704 -0.03561 -2.07249 D46 1.63623 -0.00001 0.00000 -0.03401 -0.03345 1.60278 D47 -0.74261 -0.00001 0.00000 -0.06448 -0.06155 -0.80416 D48 0.08122 -0.00001 0.00000 -0.06896 -0.06919 0.01204 D49 -2.44933 0.00000 0.00000 0.00486 0.00471 -2.44462 D50 -1.41227 0.00001 0.00000 -0.00122 -0.00127 -1.41354 D51 -3.01421 0.00001 0.00000 0.06711 0.06671 -2.94751 D52 -0.78592 0.00002 0.00000 0.06241 0.06194 -0.72398 D53 1.70983 -0.00001 0.00000 -0.00066 0.00018 1.71001 D54 2.74689 0.00001 0.00000 -0.00674 -0.00580 2.74109 D55 1.14494 0.00001 0.00000 0.06159 0.06218 1.20712 D56 -2.90995 0.00001 0.00000 0.05689 0.05741 -2.85254 D57 3.07663 -0.00001 0.00000 -0.06820 -0.06815 3.00848 D58 -2.16950 0.00000 0.00000 -0.07428 -0.07413 -2.24362 D59 2.51174 0.00001 0.00000 -0.00596 -0.00615 2.50560 D60 -1.54315 0.00001 0.00000 -0.01066 -0.01092 -1.55406 D61 2.08599 -0.00001 0.00000 -0.05673 -0.05668 2.02932 D62 3.12305 0.00000 0.00000 -0.06281 -0.06266 3.06039 D63 1.52111 0.00001 0.00000 0.00551 0.00532 1.52643 D64 -2.53378 0.00001 0.00000 0.00081 0.00055 -2.53323 D65 -1.70633 -0.00001 0.00000 -0.03742 -0.03684 -1.74317 D66 -2.74350 -0.00001 0.00000 -0.03256 -0.03229 -2.77578 D67 -1.15311 0.00000 0.00000 0.04146 0.04118 -1.11193 D68 2.90120 0.00000 0.00000 0.05001 0.05068 2.95188 D69 2.45236 -0.00001 0.00000 -0.03833 -0.03787 2.41450 D70 1.41520 -0.00001 0.00000 -0.03347 -0.03332 1.38188 D71 3.00558 0.00001 0.00000 0.04055 0.04015 3.04573 D72 0.77671 0.00001 0.00000 0.04909 0.04965 0.82636 D73 -2.07455 -0.00001 0.00000 -0.08625 -0.08588 -2.16043 D74 -3.11172 -0.00001 0.00000 -0.08140 -0.08133 3.09014 D75 -1.52133 0.00000 0.00000 -0.00737 -0.00787 -1.52920 D76 2.53298 0.00001 0.00000 0.00117 0.00163 2.53461 D77 -3.06493 -0.00001 0.00000 -0.07933 -0.07858 3.13968 D78 2.18110 -0.00001 0.00000 -0.07448 -0.07403 2.10707 D79 -2.51170 0.00000 0.00000 -0.00045 -0.00057 -2.51227 D80 1.54261 0.00000 0.00000 0.00809 0.00893 1.55154 D81 1.52100 0.00000 0.00000 0.00801 0.00837 1.52937 D82 2.51160 -0.00001 0.00000 -0.00475 -0.00446 2.50715 D83 1.14482 0.00000 0.00000 0.06562 0.06586 1.21068 D84 -3.01494 0.00000 0.00000 0.08220 0.08263 -2.93231 D85 -2.53430 0.00001 0.00000 0.01386 0.01357 -2.52073 D86 -1.54370 0.00000 0.00000 0.00110 0.00074 -1.54296 D87 -2.91048 0.00000 0.00000 0.07147 0.07105 -2.83943 D88 -0.78706 0.00001 0.00000 0.08805 0.08783 -0.69922 D89 2.08666 0.00000 0.00000 -0.08107 -0.08153 2.00513 D90 3.07727 -0.00001 0.00000 -0.09382 -0.09436 2.98291 D91 1.71049 -0.00001 0.00000 -0.02345 -0.02405 1.68644 D92 -2.44928 0.00000 0.00000 -0.00688 -0.00727 -2.45655 D93 3.12339 -0.00001 0.00000 -0.07671 -0.07682 3.04657 D94 -2.16919 -0.00002 0.00000 -0.08947 -0.08965 -2.25884 D95 2.74721 -0.00001 0.00000 -0.01909 -0.01933 2.72788 D96 -1.41255 -0.00001 0.00000 -0.00252 -0.00256 -1.41511 D97 -0.74299 0.00003 0.00000 -0.04734 -0.04645 -0.78944 D98 -0.04289 0.00000 0.00000 -0.06760 -0.06729 -0.11018 D99 -2.07241 0.00002 0.00000 -0.08370 -0.08286 -2.15528 D100 0.69568 -0.00001 0.00000 -0.07691 -0.07640 0.61928 D101 0.08059 0.00002 0.00000 -0.04206 -0.04257 0.03802 D102 0.78070 -0.00001 0.00000 -0.06232 -0.06342 0.71728 D103 -1.24883 0.00000 0.00000 -0.07841 -0.07899 -1.32782 D104 1.51926 -0.00002 0.00000 -0.07163 -0.07253 1.44674 D105 -2.03794 0.00002 0.00000 -0.01373 -0.01328 -2.05122 D106 -1.33784 0.00000 0.00000 -0.03399 -0.03413 -1.37197 D107 2.91582 0.00001 0.00000 -0.05008 -0.04970 2.86612 D108 -0.59927 -0.00001 0.00000 -0.04329 -0.04324 -0.64251 D109 1.63482 0.00001 0.00000 0.00634 0.00640 1.64121 D110 2.33492 -0.00002 0.00000 -0.01392 -0.01445 2.32047 D111 0.30539 0.00000 0.00000 -0.03002 -0.03002 0.27538 D112 3.07349 -0.00002 0.00000 -0.02323 -0.02355 3.04993 D113 0.05311 -0.00002 0.00000 -0.06499 -0.06618 -0.01307 D114 -0.77047 0.00000 0.00000 -0.06863 -0.06681 -0.83728 D115 1.34482 -0.00001 0.00000 -0.05821 -0.05809 1.28674 D116 -2.32858 0.00001 0.00000 -0.06763 -0.06663 -2.39521 D117 0.75213 -0.00004 0.00000 -0.07136 -0.07316 0.67896 D118 -0.07145 -0.00002 0.00000 -0.07500 -0.07380 -0.14525 D119 2.04384 -0.00003 0.00000 -0.06458 -0.06507 1.97877 D120 -1.62956 -0.00002 0.00000 -0.07400 -0.07362 -1.70318 D121 -0.68821 -0.00001 0.00000 -0.01645 -0.01801 -0.70622 D122 -1.51179 0.00001 0.00000 -0.02010 -0.01865 -1.53044 D123 0.60351 0.00000 0.00000 -0.00967 -0.00992 0.59358 D124 -3.06990 0.00002 0.00000 -0.01910 -0.01847 -3.08837 D125 2.07980 -0.00003 0.00000 -0.00889 -0.01070 2.06910 D126 1.25622 -0.00001 0.00000 -0.01254 -0.01133 1.24489 D127 -2.91167 -0.00002 0.00000 -0.00211 -0.00261 -2.91427 D128 -0.30189 0.00000 0.00000 -0.01153 -0.01115 -0.31304 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.144339 0.001800 NO RMS Displacement 0.029520 0.001200 NO Predicted change in Energy=-5.914902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309332 0.310158 0.027150 2 1 0 1.240569 -0.758971 -0.022181 3 1 0 0.390316 0.808114 0.271658 4 6 0 2.511574 0.878703 0.373597 5 1 0 2.499411 1.917731 0.625360 6 6 0 3.730743 0.325931 0.051149 7 1 0 3.830185 -0.741968 0.046034 8 1 0 4.634388 0.859022 0.285705 9 6 0 1.319516 0.492486 -2.108847 10 1 0 1.193666 -0.572866 -2.192136 11 1 0 0.428007 1.065912 -2.292474 12 6 0 2.555678 1.049425 -2.417572 13 1 0 2.609170 2.116742 -2.584501 14 6 0 3.728128 0.379836 -2.092276 15 1 0 3.739896 -0.695852 -2.130866 16 1 0 4.674638 0.848512 -2.294294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072474 0.000000 3 H 1.073469 1.806938 0.000000 4 C 1.374283 2.110467 2.124879 0.000000 5 H 2.087686 3.027990 2.409282 1.069164 0.000000 6 C 2.421580 2.717233 3.382244 1.376917 2.092779 7 H 2.731670 2.590569 3.779730 2.114854 3.029947 8 H 3.379955 3.772360 4.244400 2.124723 2.407147 9 C 2.143789 2.434450 2.574846 2.780773 3.301418 10 H 2.391305 2.178425 2.936453 3.229075 3.980744 11 H 2.593945 3.024018 2.577334 3.388840 3.678323 12 C 2.841928 3.276843 3.461066 2.796733 3.164894 13 H 3.431332 4.087575 3.846227 3.208210 3.217896 14 C 3.216736 3.430761 4.112492 2.794531 3.355654 15 H 3.402459 3.270653 4.387906 3.203176 3.995798 16 H 4.123616 4.420331 4.994112 3.434735 3.794631 6 7 8 9 10 6 C 0.000000 7 H 1.072532 0.000000 8 H 1.075071 1.807583 0.000000 9 C 3.241502 3.531408 4.105679 0.000000 10 H 3.503844 3.462547 4.475329 1.075988 0.000000 11 H 4.116819 4.506868 4.937960 1.075790 1.811600 12 C 2.828215 3.301940 3.415405 1.390536 2.130194 13 H 3.378102 4.072200 3.731145 2.127831 3.064571 14 C 2.144104 2.416863 2.589540 2.411302 2.709449 15 H 2.409422 2.179260 3.009579 2.696455 2.549934 16 H 2.581692 2.952942 2.580335 3.379052 3.761372 11 12 13 14 15 11 H 0.000000 12 C 2.131409 0.000000 13 H 2.438646 1.081615 0.000000 14 C 3.376622 1.388815 2.123957 0.000000 15 H 3.754801 2.128512 3.065127 1.076444 0.000000 16 H 4.252192 2.132031 2.441062 1.075337 1.812598 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 -1.067543 -1.213281 0.199590 2 1 0 -1.085990 -1.261367 1.270826 3 1 0 -1.279318 -2.142189 -0.294997 4 6 0 -1.378186 -0.022887 -0.412879 5 1 0 -1.563609 -0.055535 -1.465335 6 6 0 -1.092326 1.207325 0.135540 7 1 0 -1.154950 1.327302 1.199499 8 1 0 -1.293323 2.100082 -0.428697 9 6 0 1.075705 -1.202380 0.152728 10 1 0 1.091430 -1.307547 1.223449 11 1 0 1.295965 -2.104390 -0.390584 12 6 0 1.418158 0.023447 -0.407327 13 1 0 1.652327 0.056727 -1.462765 14 6 0 1.050209 1.207916 0.217537 15 1 0 1.020567 1.240451 1.293080 16 1 0 1.280797 2.145632 -0.255609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5317680 3.7329433 2.3662276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4602541988 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) = -231.602018644 A.U. after 12 cycles Convg = 0.7541D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001947635 -0.002377953 -0.002901700 2 1 -0.000690044 -0.001548752 -0.000769436 3 1 0.000126308 0.000578046 -0.000082314 4 6 0.001167223 0.003281817 0.005999745 5 1 0.000193960 0.006178085 -0.000106971 6 6 0.002055187 -0.002536001 -0.002768684 7 1 0.000494822 -0.001381842 -0.000702771 8 1 -0.000980834 -0.000274147 -0.000068977 9 6 0.003192122 0.002716262 -0.003568336 10 1 0.000593429 0.001806724 -0.000465280 11 1 0.000380376 -0.001230553 0.000652447 12 6 -0.000983279 -0.006098519 0.005841153 13 1 -0.000361356 -0.004295051 0.001674008 14 6 -0.002600708 0.004006992 -0.003026805 15 1 -0.000361832 0.002090868 -0.000622834 16 1 -0.000277738 -0.000915977 0.000916755 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178085 RMS 0.002493971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003976370 RMS 0.000753299 Search for a saddle point. Step number 13 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03528 -0.00104 0.00503 0.00550 0.00946 Eigenvalues --- 0.00953 0.01011 0.01064 0.01091 0.01107 Eigenvalues --- 0.01126 0.01180 0.01253 0.01298 0.01437 Eigenvalues --- 0.01494 0.01588 0.02119 0.02145 0.02525 Eigenvalues --- 0.04082 0.04359 0.04628 0.04660 0.04705 Eigenvalues --- 0.05002 0.05067 0.06775 0.18460 0.22500 Eigenvalues --- 0.23250 0.25320 0.26652 0.26981 0.27180 Eigenvalues --- 0.27637 0.27887 0.28041 0.28628 0.33440 Eigenvalues --- 0.34638 0.35227 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 -0.29525 0.29172 0.17991 0.17463 -0.16626 R9 R6 R24 R5 R3 1 -0.16384 -0.16243 0.14829 -0.13859 0.13707 RFO step: Lambda0=4.282136749D-09 Lambda=-2.01792815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.02837616 RMS(Int)= 0.00121345 Iteration 2 RMS(Cart)= 0.00066134 RMS(Int)= 0.00077788 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00077788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02668 0.00088 0.00000 0.00803 0.00936 2.03605 R2 2.02856 -0.00004 0.00000 0.00299 0.00405 2.03261 R3 2.59702 0.00314 0.00000 0.02615 0.02726 2.62428 R4 4.05117 0.00014 0.00000 0.00889 0.00750 4.05868 R5 4.51891 -0.00045 0.00000 0.01693 0.01693 4.53584 R6 4.90185 -0.00066 0.00000 0.01409 0.01382 4.91567 R7 5.37047 -0.00156 0.00000 -0.06236 -0.06451 5.30595 R8 4.60044 0.00051 0.00000 -0.01115 -0.01141 4.58904 R9 4.86575 0.00042 0.00000 -0.00838 -0.00869 4.85707 R10 2.02043 0.00311 0.00000 0.02753 0.02769 2.04812 R11 2.60200 0.00253 0.00000 0.02484 0.02538 2.62738 R12 5.25490 0.00107 0.00000 0.06619 0.06409 5.31898 R13 5.28506 -0.00025 0.00000 -0.00239 -0.00144 5.28362 R14 6.06264 -0.00242 0.00000 -0.06266 -0.06142 6.00121 R15 5.28090 0.00063 0.00000 0.08135 0.08067 5.36157 R16 5.98078 0.00202 0.00000 0.05333 0.05483 6.03562 R17 2.02679 0.00067 0.00000 0.00692 0.00772 2.03451 R18 2.03159 -0.00073 0.00000 0.00065 0.00075 2.03234 R19 5.34455 -0.00122 0.00000 -0.07644 -0.07694 5.26761 R20 4.05177 0.00013 0.00000 0.01168 0.01112 4.06289 R21 4.55315 -0.00048 0.00000 0.04708 0.04674 4.59989 R22 4.87869 -0.00073 0.00000 -0.01404 -0.01406 4.86463 R23 4.56721 0.00054 0.00000 -0.04320 -0.04348 4.52373 R24 4.89352 0.00006 0.00000 0.02000 0.01961 4.91313 R25 2.03332 -0.00108 0.00000 -0.00507 -0.00383 2.02950 R26 2.03295 -0.00056 0.00000 -0.00166 -0.00027 2.03268 R27 2.62773 -0.00398 0.00000 -0.02552 -0.02448 2.60325 R28 2.04396 -0.00204 0.00000 -0.01740 -0.01719 2.02677 R29 2.62448 -0.00375 0.00000 -0.02930 -0.02847 2.59600 R30 2.03418 -0.00113 0.00000 -0.00389 -0.00282 2.03136 R31 2.03209 -0.00046 0.00000 -0.00425 -0.00422 2.02787 A1 2.00205 0.00024 0.00000 0.00307 0.00352 2.00558 A2 2.07156 0.00047 0.00000 0.00488 0.00533 2.07689 A3 1.14406 0.00020 0.00000 -0.00752 -0.00578 1.13828 A4 1.80033 -0.00017 0.00000 0.01902 0.01879 1.81912 A5 1.82127 -0.00042 0.00000 -0.04760 -0.04787 1.77340 A6 2.09395 -0.00047 0.00000 -0.00687 -0.00752 2.08644 A7 1.91906 0.00026 0.00000 -0.04819 -0.04761 1.87145 A8 1.34658 0.00022 0.00000 -0.00736 -0.00583 1.34075 A9 2.03838 -0.00018 0.00000 0.02906 0.02830 2.06667 A10 2.01423 -0.00048 0.00000 0.05465 0.05318 2.06741 A11 1.98464 -0.00055 0.00000 -0.01523 -0.01693 1.96771 A12 0.73956 -0.00029 0.00000 -0.00379 -0.00308 0.73648 A13 0.82156 -0.00089 0.00000 0.00108 0.00175 0.82331 A14 0.80092 -0.00054 0.00000 0.00278 0.00310 0.80402 A15 2.03919 0.00049 0.00000 0.01518 0.01522 2.05441 A16 2.15253 -0.00126 0.00000 -0.04555 -0.04621 2.10632 A17 1.52460 -0.00083 0.00000 -0.00576 -0.00725 1.51735 A18 1.65544 -0.00127 0.00000 -0.05328 -0.05386 1.60158 A19 2.04357 0.00046 0.00000 0.02058 0.02065 2.06422 A20 1.91804 0.00007 0.00000 -0.00975 -0.00960 1.90844 A21 1.41258 0.00057 0.00000 0.02204 0.02288 1.43546 A22 1.96733 -0.00006 0.00000 0.04005 0.03956 2.00688 A23 1.68580 -0.00124 0.00000 -0.01855 -0.01925 1.66655 A24 1.48274 -0.00059 0.00000 -0.04205 -0.04251 1.44024 A25 0.71288 -0.00089 0.00000 -0.00607 -0.00617 0.70670 A26 0.89451 -0.00125 0.00000 -0.01244 -0.01223 0.88228 A27 0.71062 -0.00085 0.00000 -0.00781 -0.00798 0.70265 A28 2.07480 0.00052 0.00000 0.00763 0.00723 2.08203 A29 2.08758 -0.00054 0.00000 -0.01003 -0.00968 2.07789 A30 1.96675 -0.00041 0.00000 0.00146 0.00098 1.96773 A31 2.04341 -0.00061 0.00000 0.04278 0.04274 2.08615 A32 2.00075 0.00024 0.00000 0.00066 0.00071 2.00146 A33 1.86405 -0.00049 0.00000 -0.00537 -0.00575 1.85830 A34 1.12972 0.00029 0.00000 -0.02318 -0.02246 1.10725 A35 1.73484 -0.00006 0.00000 -0.04761 -0.04758 1.68727 A36 1.99635 -0.00001 0.00000 -0.01192 -0.01193 1.98442 A37 1.98742 0.00025 0.00000 0.02263 0.02241 2.00983 A38 1.35976 0.00024 0.00000 0.00531 0.00579 1.36555 A39 0.82243 -0.00092 0.00000 -0.00104 -0.00110 0.82133 A40 0.80531 -0.00049 0.00000 0.00695 0.00714 0.81244 A41 0.74026 -0.00026 0.00000 -0.00250 -0.00235 0.73792 A42 0.73604 0.00015 0.00000 0.00442 0.00505 0.74109 A43 0.82319 0.00076 0.00000 0.00072 0.00146 0.82466 A44 1.10803 -0.00021 0.00000 0.00502 0.00688 1.11491 A45 1.97517 -0.00035 0.00000 0.04087 0.04107 2.01624 A46 2.00978 0.00043 0.00000 -0.06036 -0.06134 1.94845 A47 0.81253 0.00035 0.00000 -0.00231 -0.00194 0.81059 A48 1.72210 0.00006 0.00000 -0.02648 -0.02639 1.69570 A49 1.36271 -0.00023 0.00000 0.00343 0.00491 1.36762 A50 2.06801 0.00048 0.00000 0.00725 0.00531 2.07332 A51 1.83046 0.00040 0.00000 0.04145 0.04095 1.87142 A52 2.01927 -0.00001 0.00000 -0.03878 -0.03940 1.97987 A53 2.00162 -0.00026 0.00000 0.00001 0.00067 2.00229 A54 2.07528 -0.00038 0.00000 -0.00008 0.00028 2.07555 A55 2.07752 0.00047 0.00000 0.00952 0.00860 2.08612 A56 0.70206 0.00100 0.00000 0.00967 0.00963 0.71169 A57 0.88250 0.00095 0.00000 0.00989 0.01002 0.89252 A58 1.99450 -0.00019 0.00000 0.00589 0.00588 2.00038 A59 1.61414 0.00106 0.00000 0.01595 0.01502 1.62916 A60 0.70489 0.00087 0.00000 0.01113 0.01090 0.71579 A61 1.45113 0.00096 0.00000 0.00945 0.00801 1.45913 A62 1.44903 -0.00104 0.00000 -0.02858 -0.02773 1.42130 A63 1.49280 0.00079 0.00000 0.04819 0.04768 1.54048 A64 1.64396 0.00114 0.00000 0.04966 0.04901 1.69297 A65 1.94615 -0.00026 0.00000 -0.04323 -0.04349 1.90266 A66 2.06401 -0.00039 0.00000 -0.01354 -0.01349 2.05051 A67 2.10062 0.00113 0.00000 0.04009 0.03911 2.13973 A68 2.06026 -0.00047 0.00000 -0.01569 -0.01529 2.04497 A69 0.82378 0.00066 0.00000 0.00068 0.00061 0.82439 A70 0.80795 0.00016 0.00000 -0.00716 -0.00689 0.80106 A71 1.78727 0.00036 0.00000 -0.00639 -0.00680 1.78047 A72 2.06139 -0.00011 0.00000 0.00317 0.00324 2.06463 A73 0.73571 0.00001 0.00000 0.00231 0.00245 0.73816 A74 2.05631 0.00045 0.00000 -0.00894 -0.00957 2.04674 A75 1.12345 -0.00014 0.00000 0.01674 0.01737 1.14082 A76 1.90852 -0.00042 0.00000 -0.03159 -0.03169 1.87684 A77 2.00570 0.00056 0.00000 -0.04897 -0.04881 1.95689 A78 1.78648 -0.00001 0.00000 0.03624 0.03605 1.82252 A79 1.35290 -0.00015 0.00000 -0.00983 -0.00918 1.34372 A80 2.07444 -0.00050 0.00000 -0.00612 -0.00680 2.06764 A81 2.08167 0.00055 0.00000 0.01808 0.01827 2.09994 A82 2.00334 -0.00023 0.00000 0.00252 0.00261 2.00595 D1 -2.91171 -0.00054 0.00000 -0.03542 -0.03589 -2.94761 D2 0.56758 0.00043 0.00000 -0.00675 -0.00750 0.56009 D3 2.00219 -0.00067 0.00000 -0.05503 -0.05569 1.94650 D4 1.30308 0.00013 0.00000 -0.05520 -0.05442 1.24866 D5 -0.29424 0.00004 0.00000 -0.03219 -0.03202 -0.32626 D6 -3.09813 0.00101 0.00000 -0.00351 -0.00362 -3.10176 D7 -1.66352 -0.00009 0.00000 -0.05180 -0.05182 -1.71535 D8 -2.36264 0.00071 0.00000 -0.05197 -0.05054 -2.41318 D9 2.06619 -0.00073 0.00000 -0.05208 -0.05417 2.01202 D10 -0.73770 0.00024 0.00000 -0.02341 -0.02577 -0.76348 D11 0.69691 -0.00086 0.00000 -0.07169 -0.07397 0.62293 D12 -0.00221 -0.00006 0.00000 -0.07187 -0.07269 -0.07490 D13 1.24953 -0.00021 0.00000 -0.05275 -0.05164 1.19789 D14 -1.55436 0.00076 0.00000 -0.02408 -0.02324 -1.57760 D15 -0.11975 -0.00034 0.00000 -0.07236 -0.07144 -0.19119 D16 -0.81887 0.00047 0.00000 -0.07254 -0.07016 -0.88903 D17 -2.51241 -0.00049 0.00000 -0.00884 -0.00890 -2.52131 D18 -1.52966 -0.00015 0.00000 -0.00202 -0.00259 -1.53225 D19 3.03241 -0.00027 0.00000 0.05697 0.05653 3.08894 D20 -1.11451 -0.00028 0.00000 0.04992 0.04951 -1.06501 D21 1.54070 -0.00033 0.00000 0.00615 0.00685 1.54755 D22 2.52345 0.00001 0.00000 0.01297 0.01316 2.53662 D23 0.80234 -0.00011 0.00000 0.07196 0.07228 0.87462 D24 2.93860 -0.00012 0.00000 0.06490 0.06526 3.00386 D25 -3.11921 -0.00019 0.00000 -0.08905 -0.08797 3.07601 D26 -2.13645 0.00015 0.00000 -0.08223 -0.08166 -2.21812 D27 2.42562 0.00003 0.00000 -0.02324 -0.02255 2.40307 D28 -1.72131 0.00001 0.00000 -0.03029 -0.02957 -1.75088 D29 2.12083 -0.00055 0.00000 -0.08138 -0.08083 2.04000 D30 3.10358 -0.00022 0.00000 -0.07456 -0.07452 3.02906 D31 1.38246 -0.00034 0.00000 -0.01557 -0.01540 1.36706 D32 -2.76446 -0.00035 0.00000 -0.02263 -0.02242 -2.78688 D33 -0.61548 -0.00042 0.00000 -0.04155 -0.04105 -0.65653 D34 3.05979 -0.00093 0.00000 -0.03823 -0.03771 3.02208 D35 0.65285 -0.00013 0.00000 -0.06605 -0.06509 0.58776 D36 1.46904 -0.00060 0.00000 -0.06444 -0.06450 1.40454 D37 2.86459 0.00055 0.00000 -0.01181 -0.01143 2.85316 D38 0.25668 0.00004 0.00000 -0.00848 -0.00809 0.24859 D39 -2.15026 0.00084 0.00000 -0.03631 -0.03547 -2.18573 D40 -1.33407 0.00037 0.00000 -0.03470 -0.03488 -1.36894 D41 -1.38789 0.00003 0.00000 -0.02716 -0.02737 -1.41526 D42 2.28738 -0.00048 0.00000 -0.02384 -0.02403 2.26335 D43 -0.11956 0.00032 0.00000 -0.05167 -0.05141 -0.17097 D44 0.69663 -0.00015 0.00000 -0.05005 -0.05082 0.64582 D45 -2.07249 0.00078 0.00000 -0.01381 -0.01381 -2.08630 D46 1.60278 0.00027 0.00000 -0.01048 -0.01047 1.59231 D47 -0.80416 0.00107 0.00000 -0.03831 -0.03785 -0.84201 D48 0.01204 0.00060 0.00000 -0.03670 -0.03726 -0.02522 D49 -2.44462 -0.00022 0.00000 -0.02848 -0.02897 -2.47359 D50 -1.41354 -0.00060 0.00000 -0.02120 -0.02135 -1.43489 D51 -2.94751 -0.00041 0.00000 0.05652 0.05687 -2.89064 D52 -0.72398 -0.00044 0.00000 0.06282 0.06227 -0.66171 D53 1.71001 -0.00014 0.00000 -0.03882 -0.03930 1.67071 D54 2.74109 -0.00052 0.00000 -0.03154 -0.03168 2.70941 D55 1.20712 -0.00033 0.00000 0.04618 0.04654 1.25366 D56 -2.85254 -0.00036 0.00000 0.05248 0.05194 -2.80060 D57 3.00848 0.00005 0.00000 -0.08557 -0.08629 2.92219 D58 -2.24362 -0.00033 0.00000 -0.07828 -0.07867 -2.32229 D59 2.50560 -0.00013 0.00000 -0.00056 -0.00046 2.50514 D60 -1.55406 -0.00017 0.00000 0.00574 0.00495 -1.54912 D61 2.02932 0.00013 0.00000 -0.08531 -0.08563 1.94368 D62 3.06039 -0.00025 0.00000 -0.07803 -0.07801 2.98238 D63 1.52643 -0.00006 0.00000 -0.00031 0.00020 1.52663 D64 -2.53323 -0.00009 0.00000 0.00599 0.00561 -2.52762 D65 -1.74317 0.00010 0.00000 0.00138 -0.00003 -1.74320 D66 -2.77578 0.00054 0.00000 -0.00528 -0.00678 -2.78256 D67 -1.11193 0.00020 0.00000 0.05015 0.04910 -1.06283 D68 2.95188 0.00028 0.00000 0.05000 0.04914 3.00102 D69 2.41450 0.00026 0.00000 -0.00130 -0.00106 2.41344 D70 1.38188 0.00070 0.00000 -0.00796 -0.00781 1.37407 D71 3.04573 0.00036 0.00000 0.04747 0.04808 3.09381 D72 0.82636 0.00043 0.00000 0.04732 0.04811 0.87447 D73 -2.16043 0.00000 0.00000 -0.04817 -0.04856 -2.20899 D74 3.09014 0.00044 0.00000 -0.05483 -0.05531 3.03483 D75 -1.52920 0.00010 0.00000 0.00059 0.00058 -1.52862 D76 2.53461 0.00018 0.00000 0.00044 0.00061 2.53523 D77 3.13968 0.00013 0.00000 -0.05100 -0.05114 3.08854 D78 2.10707 0.00057 0.00000 -0.05766 -0.05789 2.04917 D79 -2.51227 0.00023 0.00000 -0.00223 -0.00201 -2.51428 D80 1.55154 0.00031 0.00000 -0.00238 -0.00197 1.54957 D81 1.52937 0.00006 0.00000 -0.00087 -0.00103 1.52834 D82 2.50715 0.00061 0.00000 0.00343 0.00313 2.51028 D83 1.21068 0.00013 0.00000 0.04548 0.04638 1.25706 D84 -2.93231 0.00019 0.00000 0.04112 0.04047 -2.89183 D85 -2.52073 -0.00003 0.00000 -0.01312 -0.01326 -2.53399 D86 -1.54296 0.00052 0.00000 -0.00883 -0.00910 -1.55206 D87 -2.83943 0.00004 0.00000 0.03323 0.03415 -2.80527 D88 -0.69922 0.00010 0.00000 0.02887 0.02824 -0.67098 D89 2.00513 -0.00012 0.00000 -0.05462 -0.05434 1.95079 D90 2.98291 0.00044 0.00000 -0.05032 -0.05018 2.93273 D91 1.68644 -0.00005 0.00000 -0.00827 -0.00692 1.67951 D92 -2.45655 0.00001 0.00000 -0.01263 -0.01284 -2.46938 D93 3.04657 0.00028 0.00000 -0.06129 -0.06087 2.98570 D94 -2.25884 0.00083 0.00000 -0.05700 -0.05671 -2.31555 D95 2.72788 0.00035 0.00000 -0.01494 -0.01345 2.71442 D96 -1.41511 0.00041 0.00000 -0.01931 -0.01937 -1.43448 D97 -0.78944 -0.00103 0.00000 -0.06512 -0.06309 -0.85253 D98 -0.11018 -0.00018 0.00000 -0.06503 -0.06427 -0.17445 D99 -2.15528 -0.00046 0.00000 -0.04059 -0.03877 -2.19405 D100 0.61928 0.00025 0.00000 -0.01123 -0.00914 0.61014 D101 0.03802 -0.00066 0.00000 -0.07749 -0.07794 -0.03992 D102 0.71728 0.00019 0.00000 -0.07740 -0.07911 0.63816 D103 -1.32782 -0.00010 0.00000 -0.05296 -0.05362 -1.38144 D104 1.44674 0.00061 0.00000 -0.02360 -0.02398 1.42275 D105 -2.05122 -0.00084 0.00000 -0.04511 -0.04432 -2.09554 D106 -1.37197 0.00001 0.00000 -0.04502 -0.04549 -1.41746 D107 2.86612 -0.00028 0.00000 -0.02057 -0.02000 2.84612 D108 -0.64251 0.00043 0.00000 0.00878 0.00964 -0.63287 D109 1.64121 -0.00041 0.00000 -0.06363 -0.06367 1.57755 D110 2.32047 0.00044 0.00000 -0.06354 -0.06484 2.25563 D111 0.27538 0.00015 0.00000 -0.03910 -0.03935 0.23603 D112 3.04993 0.00086 0.00000 -0.00974 -0.00971 3.04022 D113 -0.01307 0.00015 0.00000 -0.05831 -0.05814 -0.07121 D114 -0.83728 -0.00008 0.00000 -0.04550 -0.04491 -0.88219 D115 1.28674 -0.00003 0.00000 -0.04430 -0.04394 1.24280 D116 -2.39521 -0.00046 0.00000 -0.01449 -0.01394 -2.40915 D117 0.67896 0.00111 0.00000 -0.04346 -0.04372 0.63524 D118 -0.14525 0.00087 0.00000 -0.03064 -0.03049 -0.17574 D119 1.97877 0.00093 0.00000 -0.02945 -0.02952 1.94925 D120 -1.70318 0.00049 0.00000 0.00037 0.00048 -1.70270 D121 -0.70622 -0.00029 0.00000 -0.07638 -0.07703 -0.78325 D122 -1.53044 -0.00053 0.00000 -0.06357 -0.06379 -1.59423 D123 0.59358 -0.00047 0.00000 -0.06237 -0.06282 0.53076 D124 -3.08837 -0.00090 0.00000 -0.03255 -0.03282 -3.12119 D125 2.06910 0.00043 0.00000 -0.04667 -0.04715 2.02195 D126 1.24489 0.00020 0.00000 -0.03386 -0.03392 1.21097 D127 -2.91427 0.00026 0.00000 -0.03266 -0.03295 -2.94723 D128 -0.31304 -0.00018 0.00000 -0.00285 -0.00295 -0.31599 Item Value Threshold Converged? Maximum Force 0.003976 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.134559 0.001800 NO RMS Displacement 0.028399 0.001200 NO Predicted change in Energy=-1.305799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322806 0.284237 0.016736 2 1 0 1.301717 -0.789376 -0.071378 3 1 0 0.379682 0.736908 0.266833 4 6 0 2.503840 0.905023 0.401826 5 1 0 2.458997 1.956125 0.662269 6 6 0 3.736174 0.365639 0.050422 7 1 0 3.862305 -0.703566 0.049849 8 1 0 4.630556 0.923125 0.264727 9 6 0 1.311839 0.517180 -2.118326 10 1 0 1.142989 -0.537386 -2.231347 11 1 0 0.443941 1.131633 -2.280233 12 6 0 2.563259 1.024474 -2.390962 13 1 0 2.645801 2.082806 -2.543981 14 6 0 3.718601 0.340860 -2.099351 15 1 0 3.697517 -0.733663 -2.121021 16 1 0 4.675192 0.778895 -2.310558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077429 0.000000 3 H 1.075613 1.814960 0.000000 4 C 1.388709 2.130730 2.135073 0.000000 5 H 2.121993 3.068438 2.442624 1.083816 0.000000 6 C 2.414976 2.697309 3.383891 1.390348 2.129598 7 H 2.725052 2.564892 3.775011 2.134683 3.068923 8 H 3.378000 3.758562 4.254951 2.131207 2.437375 9 C 2.147760 2.428413 2.570249 2.814685 3.334402 10 H 2.400266 2.180403 2.906435 3.296371 4.040110 11 H 2.601260 3.050426 2.578271 3.389392 3.660404 12 C 2.807790 3.203437 3.451750 2.795973 3.193910 13 H 3.397417 4.021164 3.853234 3.175706 3.214185 14 C 3.197009 3.351334 4.111455 2.837219 3.438347 15 H 3.353413 3.153410 4.344244 3.236497 4.063939 16 H 4.110898 4.342089 5.009602 3.476738 3.890385 6 7 8 9 10 6 C 0.000000 7 H 1.076618 0.000000 8 H 1.075470 1.811768 0.000000 9 C 3.256352 3.563156 4.105802 0.000000 10 H 3.570229 3.553330 4.530629 1.073963 0.000000 11 H 4.105789 4.525755 4.903881 1.075646 1.810162 12 C 2.787499 3.260552 3.366997 1.377580 2.117086 13 H 3.296742 3.996462 3.629456 2.100433 3.036708 14 C 2.149988 2.393855 2.599916 2.413286 2.724430 15 H 2.434158 2.177324 3.050788 2.693710 2.564431 16 H 2.574250 2.903446 2.579707 3.378992 3.770323 11 12 13 14 15 11 H 0.000000 12 C 2.124913 0.000000 13 H 2.412982 1.072518 0.000000 14 C 3.373639 1.373747 2.093554 0.000000 15 H 3.753723 2.109610 3.036034 1.074949 0.000000 16 H 4.246037 2.127683 2.423447 1.073103 1.810969 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 -1.013267 -1.231455 0.247954 2 1 0 -0.971350 -1.230144 1.324567 3 1 0 -1.212915 -2.190379 -0.196510 4 6 0 -1.408794 -0.075235 -0.411763 5 1 0 -1.621643 -0.147713 -1.471999 6 6 0 -1.121076 1.177611 0.118012 7 1 0 -1.171121 1.323067 1.183585 8 1 0 -1.339594 2.054169 -0.465540 9 6 0 1.129157 -1.176144 0.107135 10 1 0 1.201532 -1.322012 1.168681 11 1 0 1.345531 -2.049227 -0.482715 12 6 0 1.383183 0.074187 -0.412357 13 1 0 1.579402 0.142525 -1.464556 14 6 0 1.025030 1.231482 0.235389 15 1 0 1.000560 1.230620 1.310059 16 1 0 1.224195 2.186421 -0.211795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5338805 3.7262698 2.3704281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4226641567 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) = -231.601743455 A.U. after 13 cycles Convg = 0.3517D-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 0.003032720 0.004913418 0.002140033 2 1 0.000438742 0.002679186 0.001039290 3 1 0.000761971 -0.000929390 -0.000537521 4 6 0.000456127 -0.004627953 -0.004717259 5 1 0.000672719 -0.005618133 -0.002265049 6 6 -0.003904310 0.002114357 0.002478859 7 1 -0.001007011 0.002308454 0.000539204 8 1 -0.000369451 -0.001142194 -0.000036718 9 6 -0.003588020 -0.003819126 0.003022807 10 1 -0.000421227 -0.000074903 -0.000017762 11 1 0.001057399 -0.000886192 0.000014137 12 6 -0.000423055 0.004365612 -0.004880331 13 1 0.000054913 0.003324729 0.000806629 14 6 0.002136528 -0.003519661 0.002328023 15 1 0.000950560 0.000294101 -0.000256229 16 1 0.000151396 0.000617695 0.000341887 ------------------------------------------------------------------- Cartesian Forces: Max 0.005618133 RMS 0.002417208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004362905 RMS 0.000769311 Search for a saddle point. Step number 14 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03527 -0.00120 0.00481 0.00555 0.00946 Eigenvalues --- 0.00965 0.01009 0.01065 0.01093 0.01110 Eigenvalues --- 0.01128 0.01187 0.01254 0.01308 0.01474 Eigenvalues --- 0.01587 0.01688 0.02120 0.02143 0.02519 Eigenvalues --- 0.04078 0.04349 0.04626 0.04646 0.04685 Eigenvalues --- 0.05050 0.05298 0.06754 0.18438 0.22460 Eigenvalues --- 0.24101 0.25266 0.26626 0.26952 0.27151 Eigenvalues --- 0.27614 0.27868 0.27996 0.28643 0.33386 Eigenvalues --- 0.34613 0.35149 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29509 -0.29166 -0.18039 -0.17400 0.16443 R9 R6 R24 R5 R3 1 0.16378 0.16219 -0.14760 0.13984 -0.13765 RFO step: Lambda0=1.115191603D-06 Lambda=-1.65176257D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03793632 RMS(Int)= 0.00215230 Iteration 2 RMS(Cart)= 0.00108700 RMS(Int)= 0.00130331 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00130331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03605 -0.00141 0.00000 -0.00601 -0.00399 2.03206 R2 2.03261 -0.00077 0.00000 -0.00430 -0.00265 2.02997 R3 2.62428 -0.00436 0.00000 -0.00867 -0.00675 2.61752 R4 4.05868 0.00012 0.00000 -0.00987 -0.01124 4.04743 R5 4.53584 0.00059 0.00000 0.01476 0.01463 4.55048 R6 4.91567 -0.00006 0.00000 -0.03482 -0.03456 4.88111 R7 5.30595 0.00046 0.00000 -0.00022 -0.00280 5.30315 R8 4.58904 -0.00080 0.00000 -0.01472 -0.01500 4.57403 R9 4.85707 -0.00081 0.00000 0.00160 0.00210 4.85917 R10 2.04812 -0.00318 0.00000 -0.00929 -0.00840 2.03972 R11 2.62738 -0.00433 0.00000 -0.01161 -0.00982 2.61755 R12 5.31898 -0.00097 0.00000 -0.01026 -0.01290 5.30609 R13 5.28362 -0.00006 0.00000 -0.01477 -0.01510 5.26852 R14 6.00121 0.00134 0.00000 -0.02212 -0.02146 5.97976 R15 5.36157 -0.00123 0.00000 -0.04351 -0.04548 5.31609 R16 6.03562 -0.00261 0.00000 -0.05982 -0.05920 5.97642 R17 2.03451 -0.00152 0.00000 -0.00518 -0.00328 2.03123 R18 2.03234 -0.00043 0.00000 -0.00432 -0.00283 2.02951 R19 5.26761 0.00060 0.00000 0.02835 0.02597 5.29358 R20 4.06289 0.00023 0.00000 -0.01342 -0.01450 4.04839 R21 4.59989 0.00032 0.00000 -0.03266 -0.03296 4.56694 R22 4.86463 0.00060 0.00000 0.00235 0.00302 4.86765 R23 4.52373 -0.00070 0.00000 0.03490 0.03457 4.55830 R24 4.91313 -0.00042 0.00000 -0.04106 -0.04083 4.87230 R25 2.02950 -0.00036 0.00000 -0.00254 -0.00054 2.02896 R26 2.03268 -0.00093 0.00000 -0.00492 -0.00297 2.02970 R27 2.60325 0.00291 0.00000 -0.00008 0.00181 2.60506 R28 2.02677 0.00146 0.00000 0.00177 0.00240 2.02917 R29 2.59600 0.00282 0.00000 0.00559 0.00736 2.60337 R30 2.03136 -0.00041 0.00000 -0.00383 -0.00183 2.02953 R31 2.02787 0.00000 0.00000 -0.00106 0.00023 2.02810 A1 2.00558 -0.00022 0.00000 -0.00491 -0.00400 2.00158 A2 2.07689 -0.00056 0.00000 0.00057 0.00094 2.07783 A3 1.13828 0.00001 0.00000 -0.00673 -0.00438 1.13390 A4 1.81912 -0.00013 0.00000 -0.03719 -0.03803 1.78109 A5 1.77340 0.00030 0.00000 0.04735 0.04677 1.82018 A6 2.08644 0.00046 0.00000 -0.00003 -0.00081 2.08563 A7 1.87145 -0.00040 0.00000 0.05147 0.05178 1.92323 A8 1.34075 -0.00004 0.00000 -0.00112 0.00116 1.34190 A9 2.06667 0.00005 0.00000 -0.03414 -0.03520 2.03148 A10 2.06741 0.00060 0.00000 -0.04051 -0.04246 2.02495 A11 1.96771 0.00086 0.00000 0.04382 0.04179 2.00950 A12 0.73648 -0.00022 0.00000 0.00077 0.00167 0.73815 A13 0.82331 0.00054 0.00000 -0.00191 -0.00076 0.82255 A14 0.80402 0.00024 0.00000 0.00207 0.00287 0.80689 A15 2.05441 -0.00045 0.00000 -0.00337 -0.00266 2.05175 A16 2.10632 0.00111 0.00000 0.01271 0.01095 2.11727 A17 1.51735 0.00058 0.00000 -0.01563 -0.01728 1.50007 A18 1.60158 0.00100 0.00000 0.03839 0.03680 1.63838 A19 2.06422 -0.00044 0.00000 -0.00976 -0.00916 2.05506 A20 1.90844 -0.00015 0.00000 0.01897 0.01924 1.92768 A21 1.43546 -0.00067 0.00000 -0.02840 -0.02702 1.40844 A22 2.00688 -0.00015 0.00000 -0.05402 -0.05405 1.95284 A23 1.66655 0.00104 0.00000 -0.00968 -0.01166 1.65489 A24 1.44024 0.00065 0.00000 0.04140 0.04050 1.48073 A25 0.70670 0.00071 0.00000 0.00269 0.00325 0.70995 A26 0.88228 0.00095 0.00000 0.00352 0.00415 0.88643 A27 0.70265 0.00072 0.00000 0.00577 0.00637 0.70902 A28 2.08203 -0.00050 0.00000 -0.00313 -0.00314 2.07889 A29 2.07789 0.00038 0.00000 0.00600 0.00582 2.08372 A30 1.96773 0.00056 0.00000 0.03351 0.03201 1.99975 A31 2.08615 0.00069 0.00000 -0.04505 -0.04698 2.03917 A32 2.00146 -0.00017 0.00000 -0.00159 -0.00093 2.00053 A33 1.85830 0.00028 0.00000 -0.01571 -0.01646 1.84184 A34 1.10725 -0.00001 0.00000 0.01744 0.01948 1.12673 A35 1.68727 0.00004 0.00000 0.06117 0.06102 1.74829 A36 1.98442 0.00004 0.00000 0.02684 0.02605 2.01048 A37 2.00983 -0.00043 0.00000 -0.05194 -0.05215 1.95769 A38 1.36555 -0.00019 0.00000 -0.01937 -0.01763 1.34792 A39 0.82133 0.00050 0.00000 -0.00021 0.00070 0.82203 A40 0.81244 0.00036 0.00000 -0.00411 -0.00343 0.80901 A41 0.73792 -0.00011 0.00000 -0.00012 0.00062 0.73853 A42 0.74109 -0.00034 0.00000 -0.00238 -0.00148 0.73961 A43 0.82466 -0.00112 0.00000 -0.00064 0.00055 0.82521 A44 1.11491 0.00061 0.00000 0.00616 0.00863 1.12354 A45 2.01624 0.00023 0.00000 -0.05568 -0.05574 1.96050 A46 1.94845 -0.00060 0.00000 0.05072 0.04909 1.99754 A47 0.81059 -0.00072 0.00000 -0.00147 -0.00076 0.80983 A48 1.69570 0.00021 0.00000 0.05246 0.05234 1.74804 A49 1.36762 0.00034 0.00000 -0.01776 -0.01563 1.35199 A50 2.07332 -0.00087 0.00000 -0.03196 -0.03463 2.03868 A51 1.87142 -0.00040 0.00000 -0.03008 -0.03088 1.84054 A52 1.97987 0.00000 0.00000 0.03618 0.03513 2.01500 A53 2.00229 0.00022 0.00000 -0.00213 -0.00123 2.00106 A54 2.07555 0.00042 0.00000 -0.00258 -0.00229 2.07326 A55 2.08612 -0.00046 0.00000 0.00265 0.00205 2.08817 A56 0.71169 -0.00111 0.00000 0.00208 0.00269 0.71439 A57 0.89252 -0.00138 0.00000 -0.00274 -0.00213 0.89040 A58 2.00038 -0.00021 0.00000 -0.04107 -0.04091 1.95947 A59 1.62916 -0.00113 0.00000 0.01919 0.01742 1.64658 A60 0.71579 -0.00111 0.00000 -0.00075 -0.00028 0.71551 A61 1.45913 -0.00064 0.00000 0.02831 0.02720 1.48634 A62 1.42130 0.00073 0.00000 -0.01182 -0.01035 1.41095 A63 1.54048 -0.00091 0.00000 -0.03230 -0.03364 1.50684 A64 1.69297 -0.00127 0.00000 -0.02838 -0.03027 1.66269 A65 1.90266 0.00008 0.00000 0.03229 0.03242 1.93508 A66 2.05051 0.00036 0.00000 -0.00013 0.00027 2.05078 A67 2.13973 -0.00108 0.00000 -0.00885 -0.01052 2.12920 A68 2.04497 0.00042 0.00000 0.00393 0.00462 2.04960 A69 0.82439 -0.00110 0.00000 -0.00028 0.00056 0.82494 A70 0.80106 -0.00066 0.00000 0.00554 0.00634 0.80740 A71 1.78047 -0.00025 0.00000 0.03780 0.03717 1.81764 A72 2.06463 -0.00027 0.00000 -0.02767 -0.02852 2.03611 A73 0.73816 -0.00033 0.00000 -0.00001 0.00064 0.73881 A74 2.04674 -0.00078 0.00000 -0.02294 -0.02471 2.02203 A75 1.14082 0.00045 0.00000 -0.01223 -0.01027 1.13055 A76 1.87684 0.00035 0.00000 0.04850 0.04857 1.92541 A77 1.95689 -0.00066 0.00000 0.05371 0.05236 2.00924 A78 1.82252 0.00000 0.00000 -0.04140 -0.04229 1.78023 A79 1.34372 0.00023 0.00000 0.00025 0.00220 1.34592 A80 2.06764 0.00037 0.00000 0.00352 0.00338 2.07102 A81 2.09994 -0.00035 0.00000 -0.00788 -0.00822 2.09172 A82 2.00595 0.00019 0.00000 -0.00456 -0.00377 2.00218 D1 -2.94761 0.00041 0.00000 0.02913 0.02834 -2.91927 D2 0.56009 -0.00015 0.00000 0.03256 0.03299 0.59307 D3 1.94650 0.00079 0.00000 0.06949 0.06819 2.01469 D4 1.24866 0.00012 0.00000 0.07002 0.07007 1.31873 D5 -0.32626 -0.00034 0.00000 0.01851 0.01911 -0.30716 D6 -3.10176 -0.00089 0.00000 0.02193 0.02375 -3.07800 D7 -1.71535 0.00004 0.00000 0.05886 0.05896 -1.65639 D8 -2.41318 -0.00062 0.00000 0.05940 0.06083 -2.35235 D9 2.01202 0.00036 0.00000 0.05471 0.05185 2.06387 D10 -0.76348 -0.00020 0.00000 0.05813 0.05650 -0.70698 D11 0.62293 0.00074 0.00000 0.09506 0.09170 0.71464 D12 -0.07490 0.00007 0.00000 0.09560 0.09358 0.01868 D13 1.19789 0.00027 0.00000 0.04114 0.04322 1.24112 D14 -1.57760 -0.00028 0.00000 0.04457 0.04787 -1.52973 D15 -0.19119 0.00065 0.00000 0.08150 0.08307 -0.10812 D16 -0.88903 -0.00002 0.00000 0.08204 0.08495 -0.80408 D17 -2.52131 0.00040 0.00000 0.00529 0.00490 -2.51641 D18 -1.53225 0.00008 0.00000 0.00606 0.00572 -1.52652 D19 3.08894 0.00035 0.00000 -0.06769 -0.06768 3.02126 D20 -1.06501 0.00011 0.00000 -0.06667 -0.06708 -1.13209 D21 1.54755 0.00041 0.00000 -0.00494 -0.00444 1.54312 D22 2.53662 0.00010 0.00000 -0.00416 -0.00361 2.53300 D23 0.87462 0.00036 0.00000 -0.07792 -0.07702 0.79760 D24 3.00386 0.00012 0.00000 -0.07690 -0.07642 2.92744 D25 3.07601 0.00009 0.00000 0.10268 0.10305 -3.10413 D26 -2.21812 -0.00022 0.00000 0.10346 0.10387 -2.11425 D27 2.40307 0.00004 0.00000 0.02970 0.03046 2.43354 D28 -1.75088 -0.00020 0.00000 0.03072 0.03106 -1.71981 D29 2.04000 0.00085 0.00000 0.10151 0.10162 2.14161 D30 3.02906 0.00054 0.00000 0.10229 0.10244 3.13150 D31 1.36706 0.00080 0.00000 0.02853 0.02903 1.39610 D32 -2.78688 0.00056 0.00000 0.02955 0.02963 -2.75725 D33 -0.65653 0.00021 0.00000 0.03916 0.03876 -0.61778 D34 3.02208 0.00084 0.00000 0.03705 0.03547 3.05755 D35 0.58776 0.00033 0.00000 0.07394 0.07517 0.66292 D36 1.40454 0.00045 0.00000 0.08470 0.08158 1.48612 D37 2.85316 -0.00035 0.00000 0.04126 0.04207 2.89524 D38 0.24859 0.00028 0.00000 0.03915 0.03879 0.28738 D39 -2.18573 -0.00023 0.00000 0.07604 0.07848 -2.10725 D40 -1.36894 -0.00011 0.00000 0.08680 0.08489 -1.28405 D41 -1.41526 -0.00001 0.00000 0.05413 0.05425 -1.36101 D42 2.26335 0.00061 0.00000 0.05202 0.05097 2.31431 D43 -0.17097 0.00011 0.00000 0.08891 0.09066 -0.08031 D44 0.64582 0.00022 0.00000 0.09967 0.09707 0.74289 D45 -2.08630 -0.00063 0.00000 0.03482 0.03615 -2.05015 D46 1.59231 -0.00001 0.00000 0.03271 0.03287 1.62517 D47 -0.84201 -0.00051 0.00000 0.06960 0.07256 -0.76945 D48 -0.02522 -0.00040 0.00000 0.08036 0.07897 0.05375 D49 -2.47359 0.00001 0.00000 0.02000 0.01928 -2.45431 D50 -1.43489 0.00050 0.00000 0.01761 0.01717 -1.41772 D51 -2.89064 0.00010 0.00000 -0.08734 -0.08719 -2.97783 D52 -0.66171 0.00008 0.00000 -0.08752 -0.08819 -0.74990 D53 1.67071 0.00005 0.00000 0.02907 0.02871 1.69942 D54 2.70941 0.00054 0.00000 0.02668 0.02660 2.73601 D55 1.25366 0.00015 0.00000 -0.07826 -0.07777 1.17589 D56 -2.80060 0.00012 0.00000 -0.07845 -0.07876 -2.87936 D57 2.92219 0.00014 0.00000 0.10952 0.10920 3.03139 D58 -2.32229 0.00063 0.00000 0.10713 0.10709 -2.21520 D59 2.50514 0.00024 0.00000 0.00218 0.00273 2.50787 D60 -1.54912 0.00021 0.00000 0.00200 0.00173 -1.54739 D61 1.94368 -0.00001 0.00000 0.10412 0.10353 2.04722 D62 2.98238 0.00047 0.00000 0.10173 0.10143 3.08381 D63 1.52663 0.00008 0.00000 -0.00321 -0.00294 1.52369 D64 -2.52762 0.00005 0.00000 -0.00340 -0.00394 -2.53156 D65 -1.74320 -0.00004 0.00000 0.02636 0.02585 -1.71735 D66 -2.78256 -0.00051 0.00000 0.02899 0.02842 -2.75415 D67 -1.06283 -0.00033 0.00000 -0.06420 -0.06486 -1.12769 D68 3.00102 -0.00018 0.00000 -0.07113 -0.07113 2.92988 D69 2.41344 -0.00003 0.00000 0.02603 0.02665 2.44009 D70 1.37407 -0.00051 0.00000 0.02866 0.02922 1.40329 D71 3.09381 -0.00032 0.00000 -0.06452 -0.06407 3.02974 D72 0.87447 -0.00018 0.00000 -0.07146 -0.07034 0.80413 D73 -2.20899 0.00027 0.00000 0.09545 0.09546 -2.11353 D74 3.03483 -0.00021 0.00000 0.09808 0.09803 3.13285 D75 -1.52862 -0.00003 0.00000 0.00490 0.00474 -1.52388 D76 2.53523 0.00012 0.00000 -0.00204 -0.00153 2.53370 D77 3.08854 0.00013 0.00000 0.09550 0.09530 -3.09934 D78 2.04917 -0.00035 0.00000 0.09813 0.09787 2.14704 D79 -2.51428 -0.00016 0.00000 0.00494 0.00459 -2.50969 D80 1.54957 -0.00001 0.00000 -0.00199 -0.00168 1.54789 D81 1.52834 0.00001 0.00000 -0.00323 -0.00326 1.52509 D82 2.51028 -0.00031 0.00000 0.00242 0.00274 2.51301 D83 1.25706 -0.00030 0.00000 -0.07815 -0.07745 1.17961 D84 -2.89183 -0.00049 0.00000 -0.08034 -0.08066 -2.97249 D85 -2.53399 0.00004 0.00000 0.00143 0.00095 -2.53304 D86 -1.55206 -0.00028 0.00000 0.00708 0.00694 -1.54511 D87 -2.80527 -0.00027 0.00000 -0.07349 -0.07324 -2.87851 D88 -0.67098 -0.00045 0.00000 -0.07568 -0.07645 -0.74743 D89 1.95079 0.00055 0.00000 0.09637 0.09608 2.04688 D90 2.93273 0.00023 0.00000 0.10203 0.10207 3.03480 D91 1.67951 0.00024 0.00000 0.02145 0.02189 1.70140 D92 -2.46938 0.00006 0.00000 0.01926 0.01868 -2.45070 D93 2.98570 -0.00007 0.00000 0.09844 0.09838 3.08408 D94 -2.31555 -0.00039 0.00000 0.10410 0.10437 -2.21118 D95 2.71442 -0.00038 0.00000 0.02352 0.02419 2.73861 D96 -1.43448 -0.00056 0.00000 0.02133 0.02098 -1.41350 D97 -0.85253 0.00140 0.00000 0.07241 0.07605 -0.77648 D98 -0.17445 0.00043 0.00000 0.09049 0.09231 -0.08213 D99 -2.19405 0.00100 0.00000 0.07012 0.07285 -2.12120 D100 0.61014 0.00009 0.00000 0.05379 0.05530 0.66544 D101 -0.03992 0.00076 0.00000 0.08820 0.08719 0.04727 D102 0.63816 -0.00021 0.00000 0.10628 0.10345 0.74161 D103 -1.38144 0.00036 0.00000 0.08592 0.08399 -1.29745 D104 1.42275 -0.00055 0.00000 0.06958 0.06644 1.48919 D105 -2.09554 0.00086 0.00000 0.04306 0.04485 -2.05069 D106 -1.41746 -0.00011 0.00000 0.06115 0.06111 -1.35634 D107 2.84612 0.00046 0.00000 0.04078 0.04165 2.88777 D108 -0.63287 -0.00045 0.00000 0.02444 0.02410 -0.60877 D109 1.57755 0.00042 0.00000 0.04795 0.04825 1.62580 D110 2.25563 -0.00056 0.00000 0.06603 0.06451 2.32015 D111 0.23603 0.00002 0.00000 0.04566 0.04505 0.28108 D112 3.04022 -0.00089 0.00000 0.02932 0.02750 3.06772 D113 -0.07121 0.00014 0.00000 0.09295 0.09140 0.02019 D114 -0.88219 0.00078 0.00000 0.07713 0.07949 -0.80270 D115 1.24280 0.00049 0.00000 0.06985 0.06980 1.31259 D116 -2.40915 0.00100 0.00000 0.04935 0.05056 -2.35860 D117 0.63524 -0.00097 0.00000 0.08878 0.08612 0.72136 D118 -0.17574 -0.00033 0.00000 0.07296 0.07421 -0.10153 D119 1.94925 -0.00061 0.00000 0.06568 0.06451 2.01376 D120 -1.70270 -0.00010 0.00000 0.04518 0.04528 -1.65742 D121 -0.78325 0.00025 0.00000 0.07489 0.07396 -0.70929 D122 -1.59423 0.00089 0.00000 0.05907 0.06204 -1.53218 D123 0.53076 0.00061 0.00000 0.05179 0.05235 0.58311 D124 -3.12119 0.00112 0.00000 0.03129 0.03311 -3.08808 D125 2.02195 -0.00067 0.00000 0.05787 0.05563 2.07758 D126 1.21097 -0.00003 0.00000 0.04206 0.04372 1.25469 D127 -2.94723 -0.00031 0.00000 0.03478 0.03402 -2.91321 D128 -0.31599 0.00020 0.00000 0.01427 0.01478 -0.30121 Item Value Threshold Converged? Maximum Force 0.004363 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.192847 0.001800 NO RMS Displacement 0.037882 0.001200 NO Predicted change in Energy=-1.279648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309933 0.329343 0.023303 2 1 0 1.230421 -0.742114 -0.021085 3 1 0 0.392659 0.837994 0.255282 4 6 0 2.517690 0.899532 0.390459 5 1 0 2.520326 1.951570 0.631823 6 6 0 3.724610 0.314122 0.045088 7 1 0 3.798736 -0.757994 0.024075 8 1 0 4.642129 0.821602 0.277544 9 6 0 1.322372 0.470633 -2.113805 10 1 0 1.209597 -0.593743 -2.198486 11 1 0 0.425933 1.032321 -2.299649 12 6 0 2.549543 1.032605 -2.394164 13 1 0 2.586651 2.096049 -2.538143 14 6 0 3.731529 0.390878 -2.095841 15 1 0 3.765470 -0.680828 -2.156941 16 1 0 4.667617 0.880946 -2.283955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075320 0.000000 3 H 1.074212 1.809687 0.000000 4 C 1.385134 2.126367 2.130216 0.000000 5 H 2.113520 3.057136 2.430803 1.079374 0.000000 6 C 2.414824 2.709427 3.379427 1.385150 2.115607 7 H 2.715961 2.568762 3.768554 2.126666 3.057029 8 H 3.377942 3.764856 4.249560 2.128864 2.429895 9 C 2.141810 2.420473 2.571360 2.807860 3.341667 10 H 2.408008 2.182550 2.956050 3.262456 4.025826 11 H 2.582971 2.997945 2.562526 3.410244 3.718202 12 C 2.806307 3.243643 3.421927 2.787983 3.162586 13 H 3.363372 4.028662 3.768226 3.164352 3.173950 14 C 3.218492 3.441487 4.108010 2.813152 3.367926 15 H 3.435633 3.315436 4.416050 3.247113 4.032010 16 H 4.111174 4.423712 4.972407 3.431475 3.776090 6 7 8 9 10 6 C 0.000000 7 H 1.074881 0.000000 8 H 1.073970 1.808503 0.000000 9 C 3.233584 3.494630 4.106400 0.000000 10 H 3.490435 3.416197 4.462757 1.073678 0.000000 11 H 4.110337 4.469980 4.945972 1.074073 1.807884 12 C 2.801241 3.258007 3.400215 1.378537 2.116306 13 H 3.338158 4.022397 3.711779 2.102485 3.040826 14 C 2.142316 2.412150 2.578309 2.410544 2.709272 15 H 2.416719 2.182634 2.992080 2.701195 2.557694 16 H 2.575848 2.961094 2.562314 3.374607 3.760308 11 12 13 14 15 11 H 0.000000 12 C 2.125713 0.000000 13 H 2.420145 1.073788 0.000000 14 C 3.373419 1.377643 2.100949 0.000000 15 H 3.756029 2.114381 3.040720 1.073983 0.000000 16 H 4.244413 2.126354 2.423119 1.073226 1.808076 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 -1.054805 -1.215410 0.195952 2 1 0 -1.062929 -1.274223 1.269632 3 1 0 -1.258536 -2.143202 -0.305671 4 6 0 -1.397333 -0.020316 -0.414805 5 1 0 -1.586654 -0.038810 -1.477284 6 6 0 -1.085051 1.199006 0.163447 7 1 0 -1.117046 1.293717 1.233669 8 1 0 -1.295198 2.105675 -0.372465 9 6 0 1.086616 -1.196806 0.159608 10 1 0 1.119191 -1.288844 1.228838 11 1 0 1.302741 -2.103047 -0.374854 12 6 0 1.390349 0.020543 -0.411507 13 1 0 1.586353 0.037895 -1.467112 14 6 0 1.057029 1.213342 0.191842 15 1 0 1.065220 1.268034 1.264400 16 1 0 1.266024 2.140654 -0.306380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371736 3.7457044 2.3748088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6934815134 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) = -231.602658163 A.U. after 12 cycles Convg = 0.9959D-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 0.001890220 0.002283216 0.001002615 2 1 0.000520937 0.000975147 0.000325264 3 1 -0.000001250 -0.000224678 -0.000081180 4 6 -0.000253191 -0.002546770 -0.002078677 5 1 0.000147714 -0.002327961 -0.000955176 6 6 -0.001919105 0.001673960 0.000986217 7 1 -0.000574949 0.000709998 0.000153823 8 1 0.000194479 -0.000179197 0.000086824 9 6 -0.002258034 -0.002126402 0.001040413 10 1 -0.000260564 -0.000404034 -0.000088108 11 1 0.000083432 -0.000022617 0.000163123 12 6 -0.000025679 0.002089343 -0.001964167 13 1 0.000036217 0.002127229 0.000464173 14 6 0.001669374 -0.002152396 0.000846227 15 1 0.000381067 -0.000265220 -0.000098545 16 1 0.000369332 0.000390382 0.000197173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546770 RMS 0.001202643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002122110 RMS 0.000391070 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03530 0.00111 0.00246 0.00537 0.00950 Eigenvalues --- 0.00973 0.01011 0.01065 0.01088 0.01110 Eigenvalues --- 0.01111 0.01184 0.01254 0.01307 0.01474 Eigenvalues --- 0.01589 0.01703 0.02122 0.02144 0.02527 Eigenvalues --- 0.04085 0.04364 0.04644 0.04666 0.04704 Eigenvalues --- 0.05070 0.05446 0.06812 0.18476 0.22525 Eigenvalues --- 0.24739 0.25340 0.26689 0.26997 0.27181 Eigenvalues --- 0.27653 0.27898 0.28069 0.28881 0.33474 Eigenvalues --- 0.34746 0.35305 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29466 -0.29179 -0.17967 -0.17420 0.16519 R9 R6 R24 R5 R3 1 0.16316 0.16260 -0.14843 0.13867 -0.13726 RFO step: Lambda0=1.072878592D-10 Lambda=-3.88577382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01091983 RMS(Int)= 0.00019846 Iteration 2 RMS(Cart)= 0.00011865 RMS(Int)= 0.00010321 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03206 -0.00047 0.00000 -0.00192 -0.00192 2.03014 R2 2.02997 -0.00002 0.00000 -0.00084 -0.00080 2.02917 R3 2.61752 -0.00212 0.00000 -0.01165 -0.01167 2.60586 R4 4.04743 0.00000 0.00000 -0.00095 -0.00090 4.04653 R5 4.55048 0.00040 0.00000 0.03880 0.03872 4.58920 R6 4.88111 0.00014 0.00000 -0.03327 -0.03329 4.84782 R7 5.30315 0.00024 0.00000 -0.01408 -0.01420 5.28895 R8 4.57403 -0.00042 0.00000 0.00055 0.00054 4.57457 R9 4.85917 -0.00029 0.00000 0.00041 0.00054 4.85970 R10 2.03972 -0.00126 0.00000 -0.00654 -0.00643 2.03329 R11 2.61755 -0.00190 0.00000 -0.01156 -0.01153 2.60603 R12 5.30609 -0.00036 0.00000 -0.00991 -0.00997 5.29612 R13 5.26852 -0.00009 0.00000 -0.03031 -0.03019 5.23833 R14 5.97976 0.00072 0.00000 -0.10006 -0.10064 5.87911 R15 5.31609 -0.00033 0.00000 -0.01334 -0.01318 5.30291 R16 5.97642 -0.00117 0.00000 -0.06314 -0.06308 5.91335 R17 2.03123 -0.00035 0.00000 -0.00059 -0.00057 2.03066 R18 2.02951 0.00015 0.00000 0.00088 0.00092 2.03043 R19 5.29358 0.00027 0.00000 -0.00910 -0.00916 5.28441 R20 4.04839 0.00001 0.00000 0.00141 0.00146 4.04985 R21 4.56694 0.00031 0.00000 0.03058 0.03057 4.59750 R22 4.86765 0.00031 0.00000 -0.02394 -0.02395 4.84370 R23 4.55830 -0.00037 0.00000 0.00447 0.00449 4.56279 R24 4.87230 -0.00015 0.00000 0.00040 0.00038 4.87267 R25 2.02896 0.00008 0.00000 0.00082 0.00096 2.02992 R26 2.02970 -0.00012 0.00000 -0.00046 -0.00029 2.02941 R27 2.60506 0.00198 0.00000 0.00994 0.00998 2.61504 R28 2.02917 0.00108 0.00000 0.00821 0.00861 2.03777 R29 2.60337 0.00191 0.00000 0.00960 0.00967 2.61304 R30 2.02953 0.00004 0.00000 0.00087 0.00097 2.03050 R31 2.02810 0.00023 0.00000 0.00156 0.00163 2.02973 A1 2.00158 -0.00008 0.00000 0.00245 0.00248 2.00406 A2 2.07783 -0.00032 0.00000 -0.00698 -0.00697 2.07086 A3 1.13390 -0.00009 0.00000 0.00530 0.00534 1.13923 A4 1.78109 -0.00005 0.00000 0.00044 0.00033 1.78142 A5 1.82018 0.00015 0.00000 0.01092 0.01091 1.83109 A6 2.08563 0.00024 0.00000 0.00354 0.00352 2.08915 A7 1.92323 -0.00023 0.00000 0.00542 0.00537 1.92860 A8 1.34190 -0.00012 0.00000 -0.00380 -0.00373 1.33817 A9 2.03148 0.00006 0.00000 -0.00549 -0.00558 2.02590 A10 2.02495 0.00039 0.00000 -0.00935 -0.00936 2.01560 A11 2.00950 0.00051 0.00000 0.00670 0.00672 2.01622 A12 0.73815 -0.00002 0.00000 0.00102 0.00096 0.73910 A13 0.82255 0.00041 0.00000 0.00257 0.00257 0.82512 A14 0.80689 0.00029 0.00000 0.00597 0.00598 0.81287 A15 2.05175 -0.00023 0.00000 -0.00289 -0.00284 2.04891 A16 2.11727 0.00060 0.00000 0.00766 0.00757 2.12484 A17 1.50007 0.00034 0.00000 0.00714 0.00693 1.50700 A18 1.63838 0.00060 0.00000 0.01116 0.01111 1.64949 A19 2.05506 -0.00026 0.00000 -0.00616 -0.00613 2.04893 A20 1.92768 -0.00004 0.00000 -0.00560 -0.00557 1.92211 A21 1.40844 -0.00040 0.00000 -0.02800 -0.02800 1.38044 A22 1.95284 -0.00007 0.00000 -0.01844 -0.01847 1.93436 A23 1.65489 0.00059 0.00000 0.00382 0.00367 1.65856 A24 1.48073 0.00034 0.00000 0.01590 0.01594 1.49667 A25 0.70995 0.00049 0.00000 0.01223 0.01227 0.72222 A26 0.88643 0.00065 0.00000 0.00427 0.00423 0.89065 A27 0.70902 0.00048 0.00000 0.01228 0.01232 0.72133 A28 2.07889 -0.00031 0.00000 -0.00605 -0.00612 2.07276 A29 2.08372 0.00024 0.00000 0.00388 0.00395 2.08766 A30 1.99975 0.00035 0.00000 0.00289 0.00282 2.00256 A31 2.03917 0.00048 0.00000 -0.00806 -0.00810 2.03107 A32 2.00053 -0.00007 0.00000 0.00337 0.00339 2.00392 A33 1.84184 0.00013 0.00000 -0.00261 -0.00268 1.83915 A34 1.12673 -0.00009 0.00000 0.00477 0.00490 1.13163 A35 1.74829 -0.00002 0.00000 0.01273 0.01275 1.76104 A36 2.01048 0.00007 0.00000 0.00577 0.00573 2.01621 A37 1.95769 -0.00023 0.00000 -0.01008 -0.01011 1.94758 A38 1.34792 -0.00016 0.00000 -0.00510 -0.00504 1.34287 A39 0.82203 0.00039 0.00000 0.00289 0.00291 0.82495 A40 0.80901 0.00034 0.00000 0.00468 0.00464 0.81365 A41 0.73853 0.00002 0.00000 0.00081 0.00079 0.73932 A42 0.73961 -0.00006 0.00000 0.00001 0.00001 0.73961 A43 0.82521 -0.00053 0.00000 -0.00334 -0.00333 0.82188 A44 1.12354 0.00027 0.00000 0.02215 0.02216 1.14570 A45 1.96050 0.00018 0.00000 -0.02089 -0.02094 1.93956 A46 1.99754 -0.00048 0.00000 -0.00202 -0.00214 1.99539 A47 0.80983 -0.00030 0.00000 -0.00052 -0.00053 0.80931 A48 1.74804 0.00014 0.00000 0.02506 0.02503 1.77307 A49 1.35199 0.00009 0.00000 -0.01931 -0.01928 1.33272 A50 2.03868 -0.00050 0.00000 -0.01718 -0.01724 2.02144 A51 1.84054 -0.00015 0.00000 0.01180 0.01176 1.85230 A52 2.01500 -0.00005 0.00000 -0.01166 -0.01170 2.00330 A53 2.00106 0.00011 0.00000 0.00006 0.00017 2.00123 A54 2.07326 0.00018 0.00000 0.00274 0.00283 2.07610 A55 2.08817 -0.00014 0.00000 0.00212 0.00185 2.09002 A56 0.71439 -0.00051 0.00000 0.00284 0.00284 0.71723 A57 0.89040 -0.00062 0.00000 -0.00009 -0.00011 0.89029 A58 1.95947 -0.00011 0.00000 -0.04435 -0.04438 1.91509 A59 1.64658 -0.00050 0.00000 0.00695 0.00690 1.65349 A60 0.71551 -0.00048 0.00000 0.00195 0.00194 0.71745 A61 1.48634 -0.00032 0.00000 0.01294 0.01290 1.49924 A62 1.41095 0.00028 0.00000 -0.04688 -0.04683 1.36412 A63 1.50684 -0.00034 0.00000 0.00339 0.00335 1.51019 A64 1.66269 -0.00053 0.00000 -0.00128 -0.00146 1.66124 A65 1.93508 -0.00004 0.00000 -0.03272 -0.03283 1.90225 A66 2.05078 0.00015 0.00000 -0.00256 -0.00269 2.04809 A67 2.12920 -0.00045 0.00000 -0.00519 -0.00542 2.12378 A68 2.04960 0.00017 0.00000 -0.00239 -0.00257 2.04702 A69 0.82494 -0.00047 0.00000 -0.00260 -0.00264 0.82230 A70 0.80740 -0.00024 0.00000 0.00025 0.00026 0.80765 A71 1.81764 -0.00012 0.00000 0.02168 0.02162 1.83926 A72 2.03611 -0.00008 0.00000 -0.02241 -0.02239 2.01372 A73 0.73881 -0.00002 0.00000 0.00058 0.00059 0.73940 A74 2.02203 -0.00047 0.00000 -0.01421 -0.01423 2.00780 A75 1.13055 0.00020 0.00000 0.01628 0.01641 1.14696 A76 1.92541 0.00018 0.00000 -0.00371 -0.00377 1.92164 A77 2.00924 -0.00044 0.00000 -0.00379 -0.00385 2.00540 A78 1.78023 0.00010 0.00000 0.00776 0.00770 1.78793 A79 1.34592 0.00004 0.00000 -0.01633 -0.01623 1.32969 A80 2.07102 0.00017 0.00000 0.00508 0.00521 2.07623 A81 2.09172 -0.00010 0.00000 0.00015 -0.00021 2.09151 A82 2.00218 0.00009 0.00000 -0.00027 -0.00012 2.00206 D1 -2.91927 0.00019 0.00000 -0.00573 -0.00576 -2.92502 D2 0.59307 -0.00009 0.00000 -0.00018 -0.00016 0.59291 D3 2.01469 0.00042 0.00000 0.02182 0.02189 2.03658 D4 1.31873 -0.00002 0.00000 0.01007 0.01011 1.32883 D5 -0.30716 -0.00018 0.00000 -0.00707 -0.00705 -0.31421 D6 -3.07800 -0.00046 0.00000 -0.00153 -0.00146 -3.07946 D7 -1.65639 0.00005 0.00000 0.02048 0.02060 -1.63579 D8 -2.35235 -0.00039 0.00000 0.00872 0.00881 -2.34354 D9 2.06387 0.00024 0.00000 -0.00549 -0.00560 2.05827 D10 -0.70698 -0.00004 0.00000 0.00005 -0.00001 -0.70699 D11 0.71464 0.00046 0.00000 0.02206 0.02205 0.73668 D12 0.01868 0.00003 0.00000 0.01030 0.01026 0.02894 D13 1.24112 0.00007 0.00000 -0.00643 -0.00630 1.23481 D14 -1.52973 -0.00021 0.00000 -0.00089 -0.00071 -1.53044 D15 -0.10812 0.00030 0.00000 0.02112 0.02135 -0.08677 D16 -0.80408 -0.00014 0.00000 0.00936 0.00956 -0.79452 D17 -2.51641 0.00020 0.00000 0.00651 0.00657 -2.50984 D18 -1.52652 0.00009 0.00000 0.00899 0.00903 -1.51749 D19 3.02126 0.00024 0.00000 0.01873 0.01850 3.03976 D20 -1.13209 0.00012 0.00000 0.00437 0.00443 -1.12766 D21 1.54312 0.00015 0.00000 -0.00182 -0.00174 1.54138 D22 2.53300 0.00003 0.00000 0.00067 0.00073 2.53373 D23 0.79760 0.00019 0.00000 0.01040 0.01020 0.80780 D24 2.92744 0.00007 0.00000 -0.00396 -0.00387 2.92357 D25 -3.10413 -0.00006 0.00000 0.01200 0.01201 -3.09212 D26 -2.11425 -0.00017 0.00000 0.01448 0.01448 -2.09977 D27 2.43354 -0.00002 0.00000 0.02422 0.02395 2.45748 D28 -1.71981 -0.00014 0.00000 0.00986 0.00988 -1.70993 D29 2.14161 0.00035 0.00000 0.01501 0.01510 2.15671 D30 3.13150 0.00023 0.00000 0.01749 0.01756 -3.13412 D31 1.39610 0.00039 0.00000 0.02723 0.02703 1.42313 D32 -2.75725 0.00027 0.00000 0.01287 0.01296 -2.74429 D33 -0.61778 0.00014 0.00000 0.01605 0.01603 -0.60174 D34 3.05755 0.00046 0.00000 0.01257 0.01255 3.07010 D35 0.66292 0.00009 0.00000 0.02111 0.02116 0.68408 D36 1.48612 0.00028 0.00000 0.02154 0.02147 1.50759 D37 2.89524 -0.00015 0.00000 0.02093 0.02096 2.91619 D38 0.28738 0.00017 0.00000 0.01746 0.01747 0.30485 D39 -2.10725 -0.00020 0.00000 0.02599 0.02608 -2.08117 D40 -1.28405 -0.00001 0.00000 0.02642 0.02639 -1.25766 D41 -1.36101 0.00008 0.00000 0.01453 0.01452 -1.34649 D42 2.31431 0.00040 0.00000 0.01106 0.01103 2.32535 D43 -0.08031 0.00003 0.00000 0.01959 0.01964 -0.06067 D44 0.74289 0.00022 0.00000 0.02003 0.01995 0.76284 D45 -2.05015 -0.00036 0.00000 -0.00102 -0.00097 -2.05112 D46 1.62517 -0.00004 0.00000 -0.00449 -0.00446 1.62072 D47 -0.76945 -0.00041 0.00000 0.00404 0.00415 -0.76530 D48 0.05375 -0.00022 0.00000 0.00448 0.00446 0.05821 D49 -2.45431 -0.00004 0.00000 -0.00461 -0.00465 -2.45896 D50 -1.41772 0.00032 0.00000 -0.00247 -0.00251 -1.42022 D51 -2.97783 0.00007 0.00000 -0.02640 -0.02645 -3.00428 D52 -0.74990 0.00006 0.00000 -0.02507 -0.02511 -0.77501 D53 1.69942 -0.00003 0.00000 0.00225 0.00224 1.70165 D54 2.73601 0.00034 0.00000 0.00439 0.00438 2.74039 D55 1.17589 0.00009 0.00000 -0.01954 -0.01956 1.15634 D56 -2.87936 0.00008 0.00000 -0.01821 -0.01822 -2.89758 D57 3.03139 -0.00003 0.00000 0.02721 0.02709 3.05849 D58 -2.21520 0.00033 0.00000 0.02935 0.02924 -2.18596 D59 2.50787 0.00008 0.00000 0.00543 0.00530 2.51317 D60 -1.54739 0.00007 0.00000 0.00676 0.00664 -1.54075 D61 2.04722 -0.00012 0.00000 0.01438 0.01437 2.06159 D62 3.08381 0.00025 0.00000 0.01652 0.01652 3.10033 D63 1.52369 -0.00001 0.00000 -0.00741 -0.00742 1.51627 D64 -2.53156 -0.00001 0.00000 -0.00608 -0.00608 -2.53764 D65 -1.71735 0.00003 0.00000 0.00674 0.00674 -1.71061 D66 -2.75415 -0.00032 0.00000 0.00454 0.00451 -2.74964 D67 -1.12769 -0.00012 0.00000 -0.00502 -0.00508 -1.13277 D68 2.92988 -0.00008 0.00000 -0.00682 -0.00677 2.92311 D69 2.44009 0.00001 0.00000 0.01030 0.01037 2.45045 D70 1.40329 -0.00035 0.00000 0.00811 0.00814 1.41142 D71 3.02974 -0.00015 0.00000 -0.00146 -0.00145 3.02829 D72 0.80413 -0.00011 0.00000 -0.00325 -0.00314 0.80099 D73 -2.11353 0.00018 0.00000 0.01815 0.01818 -2.09535 D74 3.13285 -0.00018 0.00000 0.01595 0.01595 -3.13439 D75 -1.52388 0.00003 0.00000 0.00639 0.00636 -1.51752 D76 2.53370 0.00006 0.00000 0.00459 0.00467 2.53837 D77 -3.09934 0.00008 0.00000 0.00539 0.00554 -3.09380 D78 2.14704 -0.00027 0.00000 0.00320 0.00331 2.15035 D79 -2.50969 -0.00007 0.00000 -0.00637 -0.00628 -2.51597 D80 1.54789 -0.00003 0.00000 -0.00817 -0.00797 1.53992 D81 1.52509 -0.00003 0.00000 -0.00644 -0.00646 1.51863 D82 2.51301 -0.00019 0.00000 -0.00240 -0.00241 2.51060 D83 1.17961 -0.00015 0.00000 -0.02499 -0.02503 1.15459 D84 -2.97249 -0.00027 0.00000 -0.03991 -0.03960 -3.01209 D85 -2.53304 0.00003 0.00000 -0.00001 -0.00007 -2.53311 D86 -1.54511 -0.00013 0.00000 0.00403 0.00398 -1.54114 D87 -2.87851 -0.00009 0.00000 -0.01856 -0.01864 -2.89715 D88 -0.74743 -0.00021 0.00000 -0.03348 -0.03322 -0.78065 D89 2.04688 0.00028 0.00000 0.01822 0.01814 2.06502 D90 3.03480 0.00012 0.00000 0.02226 0.02219 3.05699 D91 1.70140 0.00016 0.00000 -0.00033 -0.00043 1.70097 D92 -2.45070 0.00004 0.00000 -0.01525 -0.01500 -2.46571 D93 3.08408 -0.00008 0.00000 0.01538 0.01530 3.09939 D94 -2.21118 -0.00024 0.00000 0.01942 0.01935 -2.19183 D95 2.73861 -0.00020 0.00000 -0.00316 -0.00326 2.73534 D96 -1.41350 -0.00032 0.00000 -0.01809 -0.01784 -1.43134 D97 -0.77648 0.00055 0.00000 0.01766 0.01778 -0.75870 D98 -0.08213 0.00010 0.00000 0.02317 0.02315 -0.05898 D99 -2.12120 0.00043 0.00000 0.06370 0.06373 -2.05747 D100 0.66544 0.00002 0.00000 0.03086 0.03079 0.69623 D101 0.04727 0.00028 0.00000 0.01452 0.01449 0.06176 D102 0.74161 -0.00017 0.00000 0.02003 0.01987 0.76148 D103 -1.29745 0.00016 0.00000 0.06056 0.06045 -1.23700 D104 1.48919 -0.00025 0.00000 0.02771 0.02751 1.51670 D105 -2.05069 0.00039 0.00000 -0.00848 -0.00839 -2.05908 D106 -1.35634 -0.00006 0.00000 -0.00297 -0.00301 -1.35936 D107 2.88777 0.00027 0.00000 0.03756 0.03757 2.92534 D108 -0.60877 -0.00014 0.00000 0.00472 0.00462 -0.60415 D109 1.62580 0.00004 0.00000 -0.01854 -0.01847 1.60733 D110 2.32015 -0.00041 0.00000 -0.01303 -0.01310 2.30705 D111 0.28108 -0.00008 0.00000 0.02750 0.02748 0.30856 D112 3.06772 -0.00049 0.00000 -0.00534 -0.00546 3.06226 D113 0.02019 0.00005 0.00000 0.00724 0.00716 0.02735 D114 -0.80270 0.00026 0.00000 0.01015 0.01009 -0.79261 D115 1.31259 0.00015 0.00000 0.02230 0.02224 1.33483 D116 -2.35860 0.00050 0.00000 0.03249 0.03245 -2.32615 D117 0.72136 -0.00044 0.00000 0.00948 0.00940 0.73077 D118 -0.10153 -0.00023 0.00000 0.01239 0.01234 -0.08919 D119 2.01376 -0.00034 0.00000 0.02454 0.02449 2.03825 D120 -1.65742 0.00001 0.00000 0.03474 0.03469 -1.62273 D121 -0.70929 0.00008 0.00000 -0.00886 -0.00880 -0.71810 D122 -1.53218 0.00029 0.00000 -0.00596 -0.00587 -1.53805 D123 0.58311 0.00018 0.00000 0.00619 0.00628 0.58939 D124 -3.08808 0.00053 0.00000 0.01639 0.01649 -3.07159 D125 2.07758 -0.00033 0.00000 -0.04172 -0.04175 2.03583 D126 1.25469 -0.00012 0.00000 -0.03882 -0.03882 1.21587 D127 -2.91321 -0.00023 0.00000 -0.02667 -0.02667 -2.93987 D128 -0.30121 0.00012 0.00000 -0.01647 -0.01646 -0.31767 Item Value Threshold Converged? Maximum Force 0.002122 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.091089 0.001800 NO RMS Displacement 0.010926 0.001200 NO Predicted change in Energy=-2.085526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.310721 0.341290 0.022193 2 1 0 1.227825 -0.729417 -0.006840 3 1 0 0.397473 0.858149 0.249919 4 6 0 2.519658 0.901464 0.377456 5 1 0 2.531301 1.954221 0.599460 6 6 0 3.719664 0.310350 0.042270 7 1 0 3.779735 -0.762355 0.021871 8 1 0 4.641529 0.809230 0.278370 9 6 0 1.320846 0.454827 -2.116104 10 1 0 1.215666 -0.610049 -2.210187 11 1 0 0.418454 1.011153 -2.287827 12 6 0 2.547273 1.033723 -2.391254 13 1 0 2.577406 2.107117 -2.489941 14 6 0 3.735920 0.390384 -2.099264 15 1 0 3.781294 -0.680188 -2.178993 16 1 0 4.670451 0.893014 -2.265622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074304 0.000000 3 H 1.073789 1.809910 0.000000 4 C 1.378961 2.115724 2.126455 0.000000 5 H 2.103472 3.044431 2.424206 1.075973 0.000000 6 C 2.409224 2.700516 3.373448 1.379050 2.103563 7 H 2.704452 2.552284 3.757357 2.117198 3.044993 8 H 3.373258 3.755283 4.244433 2.126185 2.422223 9 C 2.141332 2.420760 2.571644 2.802584 3.329815 10 H 2.428498 2.206612 2.979458 3.268175 4.024983 11 H 2.565356 2.981203 2.542441 3.395707 3.699990 12 C 2.798794 3.245772 3.410024 2.772005 3.129208 13 H 3.321663 4.004133 3.717373 3.111093 3.093525 14 C 3.222511 3.452931 4.108855 2.806179 3.343621 15 H 3.462999 3.352741 4.440308 3.260181 4.027703 16 H 4.101985 4.425614 4.958579 3.407616 3.729721 6 7 8 9 10 6 C 0.000000 7 H 1.074580 0.000000 8 H 1.074458 1.810624 0.000000 9 C 3.230135 3.478304 4.109262 0.000000 10 H 3.491518 3.402900 4.465849 1.074186 0.000000 11 H 4.101032 4.447274 4.945756 1.073918 1.808279 12 C 2.796392 3.250851 3.400470 1.383818 2.123193 13 H 3.308355 3.998583 3.688992 2.109208 3.052145 14 C 2.143091 2.414527 2.578508 2.415992 2.713825 15 H 2.432894 2.202398 2.999500 2.710353 2.566776 16 H 2.563174 2.960785 2.545536 3.381452 3.767999 11 12 13 14 15 11 H 0.000000 12 C 2.131450 0.000000 13 H 2.429621 1.078342 0.000000 14 C 3.380309 1.382760 2.107595 0.000000 15 H 3.765790 2.122582 3.052066 1.074495 0.000000 16 H 4.253696 2.131541 2.430063 1.074087 1.809163 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 -1.061142 -1.208811 0.188063 2 1 0 -1.080259 -1.270896 1.260401 3 1 0 -1.267560 -2.131628 -0.320685 4 6 0 -1.388245 -0.010514 -0.410787 5 1 0 -1.562869 -0.019052 -1.472461 6 6 0 -1.077152 1.200302 0.171386 7 1 0 -1.104661 1.281208 1.242562 8 1 0 -1.288602 2.112611 -0.355341 9 6 0 1.080111 -1.203858 0.170268 10 1 0 1.126191 -1.288427 1.240128 11 1 0 1.274533 -2.117143 -0.360215 12 6 0 1.383666 0.010689 -0.419376 13 1 0 1.530375 0.019791 -1.487653 14 6 0 1.065849 1.212033 0.187081 15 1 0 1.097673 1.278120 1.259069 16 1 0 1.256649 2.136375 -0.325607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5323097 3.7637875 2.3832663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8782898099 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) = -231.602715056 A.U. after 12 cycles Convg = 0.3391D-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 -0.001779651 -0.001478100 -0.000764050 2 1 -0.000479946 -0.000075784 -0.000039255 3 1 -0.000130914 -0.000071036 -0.000150966 4 6 0.000503537 0.002189071 0.000750249 5 1 -0.000019561 0.000333764 0.000511607 6 6 0.001704289 -0.001815176 -0.000030767 7 1 0.000371468 0.000192251 0.000102389 8 1 -0.000237226 -0.000354803 -0.000340716 9 6 0.001750315 0.001269299 0.000622579 10 1 0.000188348 -0.000124854 0.000236405 11 1 0.000261778 0.000131166 -0.000545268 12 6 -0.000084567 -0.000574613 0.000552858 13 1 -0.000087748 -0.001514664 -0.000633285 14 6 -0.001411254 0.001666903 -0.000041483 15 1 -0.000172608 0.000139138 0.000199663 16 1 -0.000376259 0.000087439 -0.000429961 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189071 RMS 0.000828876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001588712 RMS 0.000269712 Search for a saddle point. Step number 16 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 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03538 0.00116 0.00281 0.00550 0.00940 Eigenvalues --- 0.00975 0.01015 0.01066 0.01095 0.01110 Eigenvalues --- 0.01161 0.01230 0.01255 0.01309 0.01475 Eigenvalues --- 0.01589 0.01679 0.02125 0.02148 0.02529 Eigenvalues --- 0.04093 0.04374 0.04667 0.04677 0.04714 Eigenvalues --- 0.05075 0.05478 0.06873 0.18514 0.22579 Eigenvalues --- 0.25030 0.25378 0.26728 0.27018 0.27192 Eigenvalues --- 0.27664 0.27911 0.28086 0.29116 0.33510 Eigenvalues --- 0.34799 0.35379 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29423 -0.29158 -0.17595 -0.17369 0.16615 R6 R9 R24 R3 R11 1 0.16530 0.16304 -0.14858 -0.13710 0.13456 RFO step: Lambda0=1.740911581D-06 Lambda=-1.73962901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765974 RMS(Int)= 0.00008597 Iteration 2 RMS(Cart)= 0.00004876 RMS(Int)= 0.00004955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 -0.00004 0.00000 -0.00019 -0.00018 2.02996 R2 2.02917 0.00000 0.00000 0.00021 0.00025 2.02942 R3 2.60586 0.00159 0.00000 0.00453 0.00457 2.61043 R4 4.04653 -0.00012 0.00000 -0.00260 -0.00260 4.04394 R5 4.58920 -0.00034 0.00000 -0.02098 -0.02099 4.56820 R6 4.84782 -0.00014 0.00000 0.01333 0.01335 4.86117 R7 5.28895 0.00002 0.00000 0.00823 0.00818 5.29714 R8 4.57457 0.00015 0.00000 -0.00519 -0.00516 4.56941 R9 4.85970 0.00011 0.00000 -0.00016 -0.00017 4.85953 R10 2.03329 0.00015 0.00000 0.00043 0.00045 2.03375 R11 2.60603 0.00131 0.00000 0.00442 0.00443 2.61046 R12 5.29612 0.00006 0.00000 0.00055 0.00057 5.29668 R13 5.23833 0.00012 0.00000 0.01451 0.01453 5.25286 R14 5.87911 -0.00033 0.00000 0.05879 0.05858 5.93770 R15 5.30291 0.00001 0.00000 -0.00550 -0.00559 5.29732 R16 5.91335 0.00044 0.00000 0.02378 0.02381 5.93715 R17 2.03066 -0.00030 0.00000 -0.00077 -0.00076 2.02990 R18 2.03043 -0.00031 0.00000 -0.00108 -0.00103 2.02940 R19 5.28441 0.00009 0.00000 0.01221 0.01214 5.29656 R20 4.04985 0.00005 0.00000 -0.00589 -0.00588 4.04397 R21 4.59750 -0.00029 0.00000 -0.02823 -0.02827 4.56924 R22 4.84370 -0.00011 0.00000 0.01658 0.01659 4.86028 R23 4.56279 0.00023 0.00000 0.00533 0.00533 4.56813 R24 4.87267 0.00001 0.00000 -0.01183 -0.01177 4.86090 R25 2.02992 0.00022 0.00000 0.00006 0.00012 2.03004 R26 2.02941 0.00001 0.00000 0.00004 0.00008 2.02949 R27 2.61504 -0.00136 0.00000 -0.00440 -0.00434 2.61069 R28 2.03777 -0.00090 0.00000 -0.00384 -0.00365 2.03412 R29 2.61304 -0.00141 0.00000 -0.00240 -0.00233 2.61070 R30 2.03050 0.00008 0.00000 -0.00052 -0.00043 2.03007 R31 2.02973 -0.00016 0.00000 -0.00039 -0.00030 2.02943 A1 2.00406 -0.00002 0.00000 -0.00240 -0.00238 2.00168 A2 2.07086 0.00019 0.00000 0.00337 0.00336 2.07422 A3 1.13923 0.00006 0.00000 -0.00418 -0.00409 1.13515 A4 1.78142 0.00011 0.00000 -0.00960 -0.00959 1.77183 A5 1.83109 -0.00002 0.00000 0.00419 0.00416 1.83525 A6 2.08915 -0.00006 0.00000 -0.00080 -0.00079 2.08836 A7 1.92860 0.00016 0.00000 0.00866 0.00866 1.93727 A8 1.33817 0.00011 0.00000 0.00315 0.00319 1.34137 A9 2.02590 -0.00005 0.00000 -0.00556 -0.00558 2.02032 A10 2.01560 -0.00032 0.00000 -0.00555 -0.00562 2.00998 A11 2.01622 -0.00045 0.00000 0.00515 0.00509 2.02131 A12 0.73910 0.00007 0.00000 0.00021 0.00021 0.73932 A13 0.82512 -0.00023 0.00000 -0.00109 -0.00106 0.82406 A14 0.81287 -0.00027 0.00000 -0.00310 -0.00311 0.80975 A15 2.04891 0.00013 0.00000 0.00095 0.00096 2.04987 A16 2.12484 -0.00034 0.00000 -0.00104 -0.00109 2.12375 A17 1.50700 -0.00023 0.00000 -0.00880 -0.00878 1.49822 A18 1.64949 -0.00037 0.00000 0.00308 0.00300 1.65249 A19 2.04893 0.00016 0.00000 0.00101 0.00103 2.04996 A20 1.92211 0.00002 0.00000 0.00876 0.00875 1.93086 A21 1.38044 0.00028 0.00000 0.01120 0.01125 1.39169 A22 1.93436 0.00000 0.00000 -0.00206 -0.00205 1.93231 A23 1.65856 -0.00034 0.00000 -0.00506 -0.00510 1.65346 A24 1.49667 -0.00016 0.00000 0.00050 0.00039 1.49706 A25 0.72222 -0.00036 0.00000 -0.00640 -0.00638 0.71583 A26 0.89065 -0.00046 0.00000 -0.00075 -0.00076 0.88990 A27 0.72133 -0.00037 0.00000 -0.00554 -0.00554 0.71580 A28 2.07276 0.00020 0.00000 0.00142 0.00142 2.07418 A29 2.08766 -0.00009 0.00000 0.00067 0.00066 2.08832 A30 2.00256 -0.00032 0.00000 0.00594 0.00592 2.00848 A31 2.03107 -0.00049 0.00000 -0.00793 -0.00794 2.02313 A32 2.00392 0.00001 0.00000 -0.00242 -0.00240 2.00152 A33 1.83915 -0.00004 0.00000 -0.00282 -0.00283 1.83632 A34 1.13163 0.00012 0.00000 0.00287 0.00291 1.13454 A35 1.76104 0.00014 0.00000 0.00877 0.00872 1.76975 A36 2.01621 -0.00007 0.00000 0.00336 0.00331 2.01951 A37 1.94758 0.00012 0.00000 -0.00800 -0.00802 1.93956 A38 1.34287 0.00011 0.00000 -0.00087 -0.00081 1.34207 A39 0.82495 -0.00028 0.00000 -0.00091 -0.00091 0.82403 A40 0.81365 -0.00032 0.00000 -0.00373 -0.00371 0.80993 A41 0.73932 0.00001 0.00000 0.00004 0.00002 0.73935 A42 0.73961 -0.00003 0.00000 -0.00024 -0.00022 0.73939 A43 0.82188 0.00035 0.00000 0.00198 0.00198 0.82386 A44 1.14570 -0.00016 0.00000 -0.01117 -0.01109 1.13461 A45 1.93956 -0.00007 0.00000 0.00054 0.00050 1.94006 A46 1.99539 0.00046 0.00000 0.01282 0.01281 2.00820 A47 0.80931 0.00028 0.00000 0.00067 0.00069 0.80999 A48 1.77307 -0.00017 0.00000 -0.00355 -0.00357 1.76951 A49 1.33272 -0.00001 0.00000 0.00933 0.00940 1.34211 A50 2.02144 0.00047 0.00000 0.00175 0.00169 2.02314 A51 1.85230 0.00007 0.00000 -0.01572 -0.01575 1.83655 A52 2.00330 0.00011 0.00000 0.01599 0.01601 2.01931 A53 2.00123 -0.00004 0.00000 0.00031 0.00038 2.00161 A54 2.07610 -0.00005 0.00000 -0.00146 -0.00140 2.07470 A55 2.09002 -0.00008 0.00000 -0.00211 -0.00227 2.08775 A56 0.71723 0.00028 0.00000 -0.00150 -0.00149 0.71574 A57 0.89029 0.00043 0.00000 -0.00048 -0.00048 0.88981 A58 1.91509 0.00014 0.00000 0.01744 0.01739 1.93248 A59 1.65349 0.00029 0.00000 -0.00089 -0.00099 1.65250 A60 0.71745 0.00024 0.00000 -0.00167 -0.00166 0.71579 A61 1.49924 0.00011 0.00000 -0.00214 -0.00218 1.49706 A62 1.36412 0.00000 0.00000 0.02776 0.02779 1.39191 A63 1.51019 0.00009 0.00000 -0.01191 -0.01194 1.49825 A64 1.66124 0.00025 0.00000 -0.00776 -0.00778 1.65346 A65 1.90225 0.00013 0.00000 0.02880 0.02879 1.93105 A66 2.04809 -0.00005 0.00000 0.00188 0.00186 2.04995 A67 2.12378 0.00020 0.00000 0.00017 0.00004 2.12382 A68 2.04702 -0.00007 0.00000 0.00284 0.00288 2.04990 A69 0.82230 0.00025 0.00000 0.00152 0.00153 0.82383 A70 0.80765 0.00018 0.00000 0.00216 0.00218 0.80983 A71 1.83926 0.00004 0.00000 -0.00404 -0.00406 1.83520 A72 2.01372 0.00006 0.00000 0.00684 0.00682 2.02054 A73 0.73940 -0.00013 0.00000 -0.00012 -0.00012 0.73928 A74 2.00780 0.00039 0.00000 0.00185 0.00177 2.00957 A75 1.14696 -0.00011 0.00000 -0.01196 -0.01194 1.13503 A76 1.92164 -0.00009 0.00000 0.01637 0.01636 1.93799 A77 2.00540 0.00043 0.00000 0.01601 0.01601 2.02141 A78 1.78793 -0.00021 0.00000 -0.01655 -0.01657 1.77136 A79 1.32969 0.00004 0.00000 0.01204 0.01209 1.34178 A80 2.07623 -0.00008 0.00000 -0.00174 -0.00173 2.07451 A81 2.09151 -0.00005 0.00000 -0.00335 -0.00347 2.08805 A82 2.00206 -0.00001 0.00000 -0.00043 -0.00039 2.00166 D1 -2.92502 -0.00008 0.00000 0.01050 0.01047 -2.91455 D2 0.59291 0.00004 0.00000 0.00755 0.00757 0.60048 D3 2.03658 -0.00025 0.00000 0.00272 0.00264 2.03922 D4 1.32883 0.00010 0.00000 0.01070 0.01070 1.33954 D5 -0.31421 0.00015 0.00000 0.01016 0.01016 -0.30404 D6 -3.07946 0.00026 0.00000 0.00721 0.00726 -3.07220 D7 -1.63579 -0.00003 0.00000 0.00239 0.00233 -1.63346 D8 -2.34354 0.00033 0.00000 0.01036 0.01040 -2.33314 D9 2.05827 -0.00007 0.00000 0.01673 0.01665 2.07492 D10 -0.70699 0.00004 0.00000 0.01378 0.01375 -0.69323 D11 0.73668 -0.00025 0.00000 0.00895 0.00882 0.74551 D12 0.02894 0.00011 0.00000 0.01692 0.01689 0.04582 D13 1.23481 0.00000 0.00000 0.01658 0.01662 1.25143 D14 -1.53044 0.00012 0.00000 0.01363 0.01371 -1.51672 D15 -0.08677 -0.00017 0.00000 0.00881 0.00879 -0.07798 D16 -0.79452 0.00018 0.00000 0.01678 0.01685 -0.77767 D17 -2.50984 0.00002 0.00000 -0.00169 -0.00170 -2.51154 D18 -1.51749 -0.00003 0.00000 -0.00352 -0.00352 -1.52101 D19 3.03976 -0.00020 0.00000 -0.02777 -0.02788 3.01188 D20 -1.12766 -0.00010 0.00000 -0.01956 -0.01955 -1.14720 D21 1.54138 0.00010 0.00000 0.00201 0.00203 1.54341 D22 2.53373 0.00005 0.00000 0.00018 0.00021 2.53394 D23 0.80780 -0.00012 0.00000 -0.02407 -0.02415 0.78365 D24 2.92357 -0.00002 0.00000 -0.01586 -0.01582 2.90775 D25 -3.09212 0.00028 0.00000 0.01882 0.01885 -3.07327 D26 -2.09977 0.00023 0.00000 0.01699 0.01703 -2.08274 D27 2.45748 0.00006 0.00000 -0.00726 -0.00733 2.45015 D28 -1.70993 0.00016 0.00000 0.00095 0.00100 -1.70893 D29 2.15671 -0.00010 0.00000 0.01633 0.01636 2.17307 D30 -3.13412 -0.00015 0.00000 0.01450 0.01454 -3.11959 D31 1.42313 -0.00031 0.00000 -0.00976 -0.00982 1.41331 D32 -2.74429 -0.00022 0.00000 -0.00155 -0.00149 -2.74578 D33 -0.60174 -0.00005 0.00000 0.00006 0.00002 -0.60172 D34 3.07010 -0.00031 0.00000 0.00146 0.00139 3.07149 D35 0.68408 0.00002 0.00000 0.00651 0.00653 0.69061 D36 1.50759 -0.00013 0.00000 0.00669 0.00655 1.51414 D37 2.91619 0.00007 0.00000 -0.00288 -0.00286 2.91333 D38 0.30485 -0.00019 0.00000 -0.00147 -0.00149 0.30336 D39 -2.08117 0.00015 0.00000 0.00357 0.00364 -2.07753 D40 -1.25766 0.00000 0.00000 0.00376 0.00367 -1.25400 D41 -1.34649 -0.00006 0.00000 0.00467 0.00465 -1.34184 D42 2.32535 -0.00032 0.00000 0.00607 0.00602 2.33137 D43 -0.06067 0.00002 0.00000 0.01111 0.01115 -0.04951 D44 0.76284 -0.00013 0.00000 0.01130 0.01118 0.77402 D45 -2.05112 0.00028 0.00000 0.01002 0.01002 -2.04110 D46 1.62072 0.00001 0.00000 0.01143 0.01139 1.63211 D47 -0.76530 0.00035 0.00000 0.01647 0.01652 -0.74878 D48 0.05821 0.00020 0.00000 0.01666 0.01655 0.07475 D49 -2.45896 0.00013 0.00000 0.00756 0.00754 -2.45143 D50 -1.42022 -0.00026 0.00000 0.00576 0.00574 -1.41448 D51 -3.00428 -0.00002 0.00000 -0.00436 -0.00435 -3.00863 D52 -0.77501 0.00006 0.00000 -0.00509 -0.00514 -0.78014 D53 1.70165 0.00011 0.00000 0.00601 0.00600 1.70766 D54 2.74039 -0.00028 0.00000 0.00421 0.00421 2.74460 D55 1.15634 -0.00005 0.00000 -0.00591 -0.00588 1.15046 D56 -2.89758 0.00004 0.00000 -0.00664 -0.00667 -2.90424 D57 3.05849 0.00014 0.00000 0.01060 0.01053 3.06902 D58 -2.18596 -0.00025 0.00000 0.00880 0.00874 -2.17723 D59 2.51317 -0.00002 0.00000 -0.00132 -0.00135 2.51181 D60 -1.54075 0.00007 0.00000 -0.00205 -0.00214 -1.54289 D61 2.06159 0.00024 0.00000 0.01700 0.01697 2.07856 D62 3.10033 -0.00014 0.00000 0.01519 0.01518 3.11551 D63 1.51627 0.00009 0.00000 0.00507 0.00509 1.52136 D64 -2.53764 0.00017 0.00000 0.00434 0.00430 -2.53334 D65 -1.71061 -0.00014 0.00000 0.00201 0.00200 -1.70861 D66 -2.74964 0.00028 0.00000 0.00416 0.00415 -2.74549 D67 -1.13277 -0.00001 0.00000 -0.01474 -0.01474 -1.14751 D68 2.92311 -0.00006 0.00000 -0.01578 -0.01578 2.90733 D69 2.45045 -0.00010 0.00000 0.00010 0.00012 2.45058 D70 1.41142 0.00032 0.00000 0.00224 0.00227 1.41369 D71 3.02829 0.00003 0.00000 -0.01665 -0.01662 3.01167 D72 0.80099 -0.00003 0.00000 -0.01769 -0.01766 0.78333 D73 -2.09535 -0.00019 0.00000 0.01294 0.01294 -2.08242 D74 -3.13439 0.00023 0.00000 0.01508 0.01509 -3.11930 D75 -1.51752 -0.00006 0.00000 -0.00381 -0.00381 -1.52132 D76 2.53837 -0.00012 0.00000 -0.00485 -0.00485 2.53352 D77 -3.09380 -0.00011 0.00000 0.02084 0.02088 -3.07293 D78 2.15035 0.00031 0.00000 0.02299 0.02302 2.17337 D79 -2.51597 0.00003 0.00000 0.00409 0.00413 -2.51183 D80 1.53992 -0.00003 0.00000 0.00305 0.00309 1.54301 D81 1.51863 -0.00001 0.00000 0.00223 0.00222 1.52085 D82 2.51060 0.00001 0.00000 0.00070 0.00070 2.51130 D83 1.15459 0.00006 0.00000 -0.00464 -0.00464 1.14995 D84 -3.01209 0.00016 0.00000 0.00296 0.00301 -3.00908 D85 -2.53311 -0.00008 0.00000 -0.00086 -0.00089 -2.53400 D86 -1.54114 -0.00006 0.00000 -0.00239 -0.00241 -1.54355 D87 -2.89715 -0.00001 0.00000 -0.00774 -0.00775 -2.90490 D88 -0.78065 0.00009 0.00000 -0.00014 -0.00009 -0.78074 D89 2.06502 -0.00021 0.00000 0.01371 0.01372 2.07874 D90 3.05699 -0.00018 0.00000 0.01218 0.01219 3.06918 D91 1.70097 -0.00014 0.00000 0.00684 0.00686 1.70783 D92 -2.46571 -0.00004 0.00000 0.01444 0.01451 -2.45120 D93 3.09939 0.00013 0.00000 0.01619 0.01616 3.11555 D94 -2.19183 0.00016 0.00000 0.01465 0.01463 -2.17719 D95 2.73534 0.00020 0.00000 0.00931 0.00930 2.74464 D96 -1.43134 0.00030 0.00000 0.01691 0.01695 -1.41438 D97 -0.75870 -0.00016 0.00000 0.00988 0.00994 -0.74877 D98 -0.05898 0.00005 0.00000 0.00938 0.00944 -0.04954 D99 -2.05747 -0.00023 0.00000 -0.02035 -0.02031 -2.07778 D100 0.69623 -0.00002 0.00000 -0.00559 -0.00558 0.69065 D101 0.06176 -0.00001 0.00000 0.01298 0.01299 0.07475 D102 0.76148 0.00021 0.00000 0.01248 0.01249 0.77397 D103 -1.23700 -0.00008 0.00000 -0.01725 -0.01726 -1.25426 D104 1.51670 0.00013 0.00000 -0.00249 -0.00253 1.51416 D105 -2.05908 -0.00016 0.00000 0.01783 0.01786 -2.04122 D106 -1.35936 0.00006 0.00000 0.01733 0.01736 -1.34200 D107 2.92534 -0.00023 0.00000 -0.01241 -0.01239 2.91295 D108 -0.60415 -0.00002 0.00000 0.00236 0.00233 -0.60181 D109 1.60733 0.00021 0.00000 0.02457 0.02456 1.63189 D110 2.30705 0.00043 0.00000 0.02407 0.02406 2.33111 D111 0.30856 0.00014 0.00000 -0.00566 -0.00568 0.30288 D112 3.06226 0.00035 0.00000 0.00910 0.00904 3.07130 D113 0.02735 -0.00012 0.00000 0.01858 0.01858 0.04593 D114 -0.79261 -0.00014 0.00000 0.01505 0.01516 -0.77745 D115 1.33483 -0.00011 0.00000 0.00458 0.00459 1.33942 D116 -2.32615 -0.00040 0.00000 -0.00725 -0.00719 -2.33334 D117 0.73077 0.00013 0.00000 0.01484 0.01479 0.74556 D118 -0.08919 0.00011 0.00000 0.01131 0.01137 -0.07782 D119 2.03825 0.00015 0.00000 0.00084 0.00080 2.03906 D120 -1.62273 -0.00015 0.00000 -0.01099 -0.01098 -1.63371 D121 -0.71810 -0.00002 0.00000 0.02489 0.02491 -0.69319 D122 -1.53805 -0.00004 0.00000 0.02136 0.02148 -1.51657 D123 0.58939 -0.00001 0.00000 0.01089 0.01092 0.60030 D124 -3.07159 -0.00031 0.00000 -0.00094 -0.00087 -3.07246 D125 2.03583 0.00019 0.00000 0.03944 0.03941 2.07524 D126 1.21587 0.00017 0.00000 0.03591 0.03599 1.25186 D127 -2.93987 0.00021 0.00000 0.02544 0.02542 -2.91445 D128 -0.31767 -0.00009 0.00000 0.01362 0.01364 -0.30403 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.055553 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-8.895734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307366 0.345582 0.024434 2 1 0 1.212962 -0.724111 -0.003375 3 1 0 0.397861 0.870441 0.249453 4 6 0 2.521808 0.898340 0.381920 5 1 0 2.540032 1.949643 0.611405 6 6 0 3.719515 0.299808 0.042055 7 1 0 3.773937 -0.772685 0.016464 8 1 0 4.644849 0.790182 0.279910 9 6 0 1.324283 0.452708 -2.112775 10 1 0 1.227721 -0.614195 -2.192830 11 1 0 0.419404 1.000193 -2.299433 12 6 0 2.545047 1.035001 -2.394316 13 1 0 2.567972 2.103881 -2.519338 14 6 0 3.736639 0.403063 -2.095361 15 1 0 3.789778 -0.667072 -2.173035 16 1 0 4.666041 0.912134 -2.269671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074211 0.000000 3 H 1.073922 1.808565 0.000000 4 C 1.381379 2.119877 2.128257 0.000000 5 H 2.106421 3.047627 2.425815 1.076213 0.000000 6 C 2.412648 2.708004 3.376688 1.381395 2.106489 7 H 2.708239 2.561513 3.761919 2.119837 3.047547 8 H 3.376645 3.761807 4.247856 2.128240 2.425798 9 C 2.139959 2.418029 2.571552 2.802884 3.337666 10 H 2.417390 2.192262 2.976165 3.254498 4.019845 11 H 2.572421 2.979067 2.552277 3.408832 3.724446 12 C 2.803123 3.253540 3.409838 2.779695 3.141807 13 H 3.339389 4.020405 3.727862 3.142095 3.134665 14 C 3.224625 3.466392 4.106584 2.803219 3.339216 15 H 3.466513 3.369074 4.442690 3.253622 4.020220 16 H 4.106653 4.442651 4.956317 3.410111 3.727860 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.073911 1.808438 0.000000 9 C 3.225493 3.469301 4.106701 0.000000 10 H 3.469747 3.374805 4.445614 1.074251 0.000000 11 H 4.106561 4.445151 4.954948 1.073959 1.808588 12 C 2.802817 3.254191 3.408899 1.381519 2.120328 13 H 3.337883 4.019860 3.724918 2.106757 3.048084 14 C 2.139977 2.417350 2.572279 2.412930 2.709056 15 H 2.417937 2.192102 2.978536 2.708543 2.562679 16 H 2.571951 2.976723 2.552584 3.376838 3.762662 11 12 13 14 15 11 H 0.000000 12 C 2.128044 0.000000 13 H 2.425454 1.076411 0.000000 14 C 3.376723 1.381525 2.106732 0.000000 15 H 3.762336 2.120229 3.048100 1.074265 0.000000 16 H 4.247654 2.128203 2.425796 1.073930 1.808609 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 -1.068997 -1.206905 0.179277 2 1 0 -1.094558 -1.280347 1.250669 3 1 0 -1.274643 -2.125129 -0.338299 4 6 0 -1.389851 -0.001338 -0.413907 5 1 0 -1.567185 -0.002399 -1.475409 6 6 0 -1.070993 1.205741 0.177313 7 1 0 -1.097806 1.281163 1.248503 8 1 0 -1.277575 2.122724 -0.342064 9 6 0 1.070961 -1.205864 0.177429 10 1 0 1.097702 -1.281855 1.248655 11 1 0 1.277630 -2.122560 -0.342518 12 6 0 1.389842 0.001327 -0.413840 13 1 0 1.567476 0.002337 -1.475493 14 6 0 1.068982 1.207064 0.179336 15 1 0 1.094295 1.280821 1.250767 16 1 0 1.275006 2.125092 -0.338452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349400 3.7586760 2.3801224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312853364 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) = -231.602802266 A.U. after 11 cycles Convg = 0.9540D-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 -0.000042936 0.000008839 -0.000016928 2 1 -0.000015606 -0.000031073 -0.000012860 3 1 0.000005434 0.000009149 0.000024742 4 6 -0.000004200 -0.000001778 -0.000004690 5 1 0.000002578 0.000117278 0.000020434 6 6 0.000030645 -0.000068615 -0.000014510 7 1 0.000014804 -0.000058492 -0.000010164 8 1 0.000000614 0.000027464 0.000011584 9 6 0.000031678 0.000037491 -0.000010462 10 1 0.000025701 0.000008855 -0.000003957 11 1 -0.000000841 -0.000021571 0.000007231 12 6 0.000030017 -0.000089586 -0.000000633 13 1 0.000000425 -0.000033290 0.000021512 14 6 -0.000070819 0.000078101 -0.000008463 15 1 -0.000014359 0.000017204 -0.000005645 16 1 0.000006864 0.000000025 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117278 RMS 0.000033876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069970 RMS 0.000010849 Search for a saddle point. Step number 17 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 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03536 0.00109 0.00332 0.00521 0.00929 Eigenvalues --- 0.00975 0.01014 0.01066 0.01095 0.01109 Eigenvalues --- 0.01162 0.01236 0.01254 0.01308 0.01476 Eigenvalues --- 0.01589 0.01667 0.02126 0.02148 0.02529 Eigenvalues --- 0.04087 0.04371 0.04666 0.04674 0.04718 Eigenvalues --- 0.05073 0.05490 0.06856 0.18496 0.22575 Eigenvalues --- 0.25139 0.25385 0.26715 0.27015 0.27196 Eigenvalues --- 0.27664 0.27906 0.28090 0.29175 0.33496 Eigenvalues --- 0.34792 0.35365 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29472 -0.29153 -0.17565 -0.17238 0.16686 R6 R9 R24 R3 R11 1 0.16604 0.16280 -0.14939 -0.13723 0.13474 RFO step: Lambda0=5.368680223D-10 Lambda=-5.30943211D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086349 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02996 0.00002 0.00000 0.00011 0.00012 2.03008 R2 2.02942 0.00000 0.00000 0.00005 0.00005 2.02947 R3 2.61043 0.00003 0.00000 0.00012 0.00013 2.61055 R4 4.04394 0.00000 0.00000 -0.00012 -0.00012 4.04381 R5 4.56820 0.00000 0.00000 0.00084 0.00084 4.56904 R6 4.86117 -0.00001 0.00000 -0.00103 -0.00103 4.86014 R7 5.29714 0.00000 0.00000 -0.00045 -0.00045 5.29669 R8 4.56941 0.00001 0.00000 -0.00099 -0.00099 4.56842 R9 4.85953 0.00001 0.00000 0.00118 0.00118 4.86071 R10 2.03375 0.00007 0.00000 0.00038 0.00038 2.03412 R11 2.61046 0.00004 0.00000 0.00015 0.00015 2.61060 R12 5.29668 0.00000 0.00000 0.00004 0.00004 5.29672 R13 5.25286 0.00000 0.00000 -0.00037 -0.00037 5.25249 R14 5.93770 -0.00002 0.00000 -0.00125 -0.00125 5.93645 R15 5.29732 0.00000 0.00000 -0.00056 -0.00057 5.29675 R16 5.93715 0.00004 0.00000 -0.00015 -0.00015 5.93701 R17 2.02990 0.00003 0.00000 0.00019 0.00019 2.03009 R18 2.02940 0.00001 0.00000 0.00007 0.00007 2.02947 R19 5.29656 -0.00001 0.00000 0.00002 0.00002 5.29657 R20 4.04397 0.00000 0.00000 -0.00027 -0.00027 4.04370 R21 4.56924 -0.00001 0.00000 -0.00038 -0.00038 4.56886 R22 4.86028 -0.00001 0.00000 0.00019 0.00019 4.86047 R23 4.56813 0.00002 0.00000 0.00038 0.00038 4.56851 R24 4.86090 0.00001 0.00000 -0.00056 -0.00056 4.86035 R25 2.03004 -0.00001 0.00000 0.00001 0.00001 2.03005 R26 2.02949 0.00000 0.00000 -0.00002 -0.00002 2.02947 R27 2.61069 -0.00003 0.00000 -0.00014 -0.00014 2.61056 R28 2.03412 -0.00001 0.00000 -0.00006 -0.00006 2.03406 R29 2.61070 -0.00006 0.00000 -0.00015 -0.00015 2.61055 R30 2.03007 -0.00001 0.00000 0.00000 0.00000 2.03007 R31 2.02943 0.00001 0.00000 0.00005 0.00005 2.02948 A1 2.00168 0.00000 0.00000 -0.00005 -0.00005 2.00163 A2 2.07422 0.00000 0.00000 0.00024 0.00024 2.07446 A3 1.13515 0.00000 0.00000 -0.00043 -0.00043 1.13472 A4 1.77183 0.00000 0.00000 -0.00139 -0.00139 1.77043 A5 1.83525 0.00000 0.00000 0.00060 0.00060 1.83584 A6 2.08836 0.00000 0.00000 -0.00033 -0.00033 2.08803 A7 1.93727 0.00001 0.00000 0.00176 0.00176 1.93903 A8 1.34137 0.00001 0.00000 0.00062 0.00062 1.34199 A9 2.02032 0.00000 0.00000 -0.00032 -0.00032 2.01999 A10 2.00998 -0.00001 0.00000 -0.00107 -0.00107 2.00891 A11 2.02131 -0.00001 0.00000 0.00099 0.00099 2.02230 A12 0.73932 0.00000 0.00000 0.00007 0.00007 0.73938 A13 0.82406 -0.00001 0.00000 -0.00011 -0.00011 0.82395 A14 0.80975 0.00000 0.00000 0.00017 0.00017 0.80992 A15 2.04987 0.00000 0.00000 0.00006 0.00006 2.04993 A16 2.12375 -0.00001 0.00000 -0.00003 -0.00003 2.12372 A17 1.49822 0.00000 0.00000 -0.00055 -0.00055 1.49767 A18 1.65249 -0.00001 0.00000 0.00062 0.00062 1.65311 A19 2.04996 0.00000 0.00000 0.00000 0.00000 2.04995 A20 1.93086 0.00000 0.00000 0.00085 0.00085 1.93171 A21 1.39169 0.00000 0.00000 -0.00009 -0.00009 1.39160 A22 1.93231 0.00000 0.00000 -0.00083 -0.00083 1.93148 A23 1.65346 -0.00001 0.00000 -0.00059 -0.00059 1.65287 A24 1.49706 -0.00001 0.00000 0.00072 0.00072 1.49777 A25 0.71583 -0.00001 0.00000 0.00006 0.00006 0.71589 A26 0.88990 -0.00001 0.00000 0.00000 0.00000 0.88990 A27 0.71580 -0.00001 0.00000 0.00009 0.00009 0.71589 A28 2.07418 0.00001 0.00000 0.00023 0.00023 2.07440 A29 2.08832 -0.00001 0.00000 -0.00022 -0.00022 2.08811 A30 2.00848 -0.00001 0.00000 0.00074 0.00074 2.00923 A31 2.02313 -0.00001 0.00000 -0.00105 -0.00105 2.02208 A32 2.00152 0.00000 0.00000 0.00009 0.00009 2.00161 A33 1.83632 0.00000 0.00000 -0.00068 -0.00068 1.83564 A34 1.13454 0.00000 0.00000 0.00025 0.00025 1.13479 A35 1.76975 0.00000 0.00000 0.00102 0.00102 1.77077 A36 2.01951 0.00000 0.00000 0.00065 0.00065 2.02017 A37 1.93956 0.00001 0.00000 -0.00095 -0.00095 1.93861 A38 1.34207 0.00000 0.00000 -0.00018 -0.00018 1.34188 A39 0.82403 -0.00001 0.00000 -0.00006 -0.00006 0.82397 A40 0.80993 -0.00001 0.00000 -0.00004 -0.00004 0.80989 A41 0.73935 0.00000 0.00000 0.00002 0.00002 0.73937 A42 0.73939 0.00000 0.00000 -0.00003 -0.00003 0.73936 A43 0.82386 0.00001 0.00000 0.00016 0.00016 0.82402 A44 1.13461 0.00000 0.00000 0.00038 0.00038 1.13499 A45 1.94006 -0.00001 0.00000 -0.00153 -0.00153 1.93854 A46 2.00820 0.00001 0.00000 0.00095 0.00095 2.00915 A47 0.80999 0.00000 0.00000 -0.00013 -0.00013 0.80986 A48 1.76951 0.00000 0.00000 0.00141 0.00141 1.77092 A49 1.34211 0.00000 0.00000 -0.00039 -0.00039 1.34173 A50 2.02314 0.00001 0.00000 -0.00106 -0.00106 2.02208 A51 1.83655 0.00000 0.00000 -0.00063 -0.00063 1.83592 A52 2.01931 0.00000 0.00000 0.00058 0.00057 2.01988 A53 2.00161 0.00000 0.00000 0.00008 0.00008 2.00169 A54 2.07470 -0.00001 0.00000 -0.00036 -0.00036 2.07434 A55 2.08775 0.00001 0.00000 0.00035 0.00035 2.08811 A56 0.71574 0.00001 0.00000 0.00013 0.00013 0.71587 A57 0.88981 0.00001 0.00000 0.00008 0.00008 0.88989 A58 1.93248 0.00000 0.00000 -0.00124 -0.00124 1.93124 A59 1.65250 0.00001 0.00000 0.00064 0.00063 1.65313 A60 0.71579 0.00002 0.00000 0.00010 0.00010 0.71589 A61 1.49706 0.00001 0.00000 0.00074 0.00074 1.49780 A62 1.39191 -0.00002 0.00000 -0.00057 -0.00057 1.39134 A63 1.49825 0.00001 0.00000 -0.00059 -0.00059 1.49766 A64 1.65346 0.00001 0.00000 -0.00052 -0.00052 1.65294 A65 1.93105 0.00000 0.00000 0.00043 0.00043 1.93148 A66 2.04995 0.00000 0.00000 -0.00011 -0.00011 2.04984 A67 2.12382 0.00001 0.00000 0.00003 0.00003 2.12385 A68 2.04990 0.00000 0.00000 -0.00007 -0.00007 2.04983 A69 0.82383 0.00002 0.00000 0.00017 0.00017 0.82401 A70 0.80983 0.00001 0.00000 0.00008 0.00008 0.80991 A71 1.83520 0.00000 0.00000 0.00095 0.00095 1.83615 A72 2.02054 0.00000 0.00000 -0.00071 -0.00071 2.01983 A73 0.73928 0.00001 0.00000 0.00010 0.00010 0.73939 A74 2.00957 0.00002 0.00000 -0.00072 -0.00072 2.00886 A75 1.13503 -0.00001 0.00000 -0.00008 -0.00008 1.13495 A76 1.93799 -0.00001 0.00000 0.00106 0.00106 1.93906 A77 2.02141 0.00001 0.00000 0.00094 0.00094 2.02235 A78 1.77136 0.00000 0.00000 -0.00073 -0.00073 1.77063 A79 1.34178 0.00000 0.00000 0.00016 0.00016 1.34194 A80 2.07451 -0.00001 0.00000 -0.00018 -0.00018 2.07433 A81 2.08805 0.00000 0.00000 -0.00003 -0.00003 2.08802 A82 2.00166 0.00000 0.00000 0.00002 0.00002 2.00169 D1 -2.91455 -0.00001 0.00000 0.00061 0.00061 -2.91394 D2 0.60048 0.00000 0.00000 0.00053 0.00053 0.60101 D3 2.03922 -0.00001 0.00000 0.00103 0.00103 2.04025 D4 1.33954 0.00000 0.00000 0.00119 0.00119 1.34073 D5 -0.30404 0.00000 0.00000 0.00032 0.00032 -0.30373 D6 -3.07220 0.00000 0.00000 0.00023 0.00023 -3.07197 D7 -1.63346 0.00000 0.00000 0.00073 0.00073 -1.63272 D8 -2.33314 0.00001 0.00000 0.00089 0.00089 -2.33225 D9 2.07492 0.00000 0.00000 0.00152 0.00152 2.07643 D10 -0.69323 0.00000 0.00000 0.00143 0.00143 -0.69181 D11 0.74551 0.00000 0.00000 0.00193 0.00193 0.74744 D12 0.04582 0.00001 0.00000 0.00209 0.00209 0.04791 D13 1.25143 0.00000 0.00000 0.00149 0.00149 1.25292 D14 -1.51672 0.00001 0.00000 0.00140 0.00141 -1.51532 D15 -0.07798 0.00000 0.00000 0.00191 0.00191 -0.07607 D16 -0.77767 0.00001 0.00000 0.00207 0.00207 -0.77560 D17 -2.51154 -0.00001 0.00000 -0.00017 -0.00017 -2.51171 D18 -1.52101 0.00000 0.00000 -0.00011 -0.00011 -1.52112 D19 3.01188 -0.00001 0.00000 -0.00163 -0.00163 3.01025 D20 -1.14720 0.00000 0.00000 -0.00180 -0.00180 -1.14901 D21 1.54341 -0.00001 0.00000 -0.00036 -0.00036 1.54305 D22 2.53394 0.00000 0.00000 -0.00031 -0.00030 2.53364 D23 0.78365 -0.00001 0.00000 -0.00183 -0.00183 0.78182 D24 2.90775 0.00000 0.00000 -0.00200 -0.00200 2.90575 D25 -3.07327 0.00000 0.00000 0.00238 0.00238 -3.07089 D26 -2.08274 0.00001 0.00000 0.00244 0.00244 -2.08030 D27 2.45015 0.00000 0.00000 0.00092 0.00092 2.45107 D28 -1.70893 0.00000 0.00000 0.00075 0.00075 -1.70819 D29 2.17307 -0.00001 0.00000 0.00231 0.00231 2.17538 D30 -3.11959 0.00000 0.00000 0.00237 0.00237 -3.11722 D31 1.41331 0.00000 0.00000 0.00084 0.00084 1.41415 D32 -2.74578 0.00000 0.00000 0.00067 0.00067 -2.74511 D33 -0.60172 0.00000 0.00000 0.00094 0.00094 -0.60078 D34 3.07149 -0.00001 0.00000 0.00072 0.00071 3.07221 D35 0.69061 0.00000 0.00000 0.00164 0.00164 0.69225 D36 1.51414 0.00000 0.00000 0.00164 0.00164 1.51578 D37 2.91333 0.00001 0.00000 0.00084 0.00084 2.91417 D38 0.30336 0.00000 0.00000 0.00061 0.00061 0.30397 D39 -2.07753 0.00001 0.00000 0.00154 0.00154 -2.07598 D40 -1.25400 0.00000 0.00000 0.00154 0.00154 -1.25246 D41 -1.34184 0.00000 0.00000 0.00148 0.00148 -1.34036 D42 2.33137 -0.00001 0.00000 0.00125 0.00125 2.33262 D43 -0.04951 0.00000 0.00000 0.00218 0.00218 -0.04733 D44 0.77402 0.00000 0.00000 0.00217 0.00217 0.77619 D45 -2.04110 0.00001 0.00000 0.00114 0.00114 -2.03996 D46 1.63211 0.00000 0.00000 0.00091 0.00091 1.63302 D47 -0.74878 0.00001 0.00000 0.00184 0.00184 -0.74694 D48 0.07475 0.00000 0.00000 0.00184 0.00183 0.07659 D49 -2.45143 0.00000 0.00000 0.00057 0.00057 -2.45085 D50 -1.41448 -0.00001 0.00000 0.00050 0.00050 -1.41398 D51 -3.00863 -0.00001 0.00000 -0.00204 -0.00204 -3.01067 D52 -0.78014 -0.00001 0.00000 -0.00204 -0.00204 -0.78219 D53 1.70766 0.00000 0.00000 0.00059 0.00059 1.70824 D54 2.74460 0.00000 0.00000 0.00052 0.00052 2.74512 D55 1.15046 -0.00001 0.00000 -0.00203 -0.00203 1.14843 D56 -2.90424 -0.00001 0.00000 -0.00203 -0.00203 -2.90627 D57 3.06902 0.00000 0.00000 0.00243 0.00243 3.07144 D58 -2.17723 0.00000 0.00000 0.00235 0.00235 -2.17487 D59 2.51181 -0.00001 0.00000 -0.00019 -0.00019 2.51162 D60 -1.54289 0.00000 0.00000 -0.00019 -0.00019 -1.54308 D61 2.07856 0.00001 0.00000 0.00230 0.00230 2.08087 D62 3.11551 0.00000 0.00000 0.00223 0.00223 3.11774 D63 1.52136 0.00000 0.00000 -0.00031 -0.00031 1.52105 D64 -2.53334 0.00000 0.00000 -0.00031 -0.00031 -2.53365 D65 -1.70861 0.00000 0.00000 0.00060 0.00060 -1.70801 D66 -2.74549 0.00000 0.00000 0.00058 0.00058 -2.74490 D67 -1.14751 0.00000 0.00000 -0.00131 -0.00131 -1.14882 D68 2.90733 0.00000 0.00000 -0.00161 -0.00161 2.90572 D69 2.45058 0.00000 0.00000 0.00049 0.00049 2.45107 D70 1.41369 0.00001 0.00000 0.00048 0.00048 1.41417 D71 3.01167 0.00001 0.00000 -0.00141 -0.00141 3.01025 D72 0.78333 0.00001 0.00000 -0.00171 -0.00171 0.78162 D73 -2.08242 0.00000 0.00000 0.00224 0.00224 -2.08018 D74 -3.11930 0.00001 0.00000 0.00222 0.00222 -3.11707 D75 -1.52132 0.00001 0.00000 0.00033 0.00033 -1.52099 D76 2.53352 0.00001 0.00000 0.00003 0.00003 2.53355 D77 -3.07293 0.00000 0.00000 0.00217 0.00217 -3.07076 D78 2.17337 0.00000 0.00000 0.00216 0.00216 2.17553 D79 -2.51183 0.00000 0.00000 0.00026 0.00026 -2.51157 D80 1.54301 0.00000 0.00000 -0.00004 -0.00004 1.54297 D81 1.52085 0.00001 0.00000 0.00027 0.00027 1.52112 D82 2.51130 0.00001 0.00000 0.00037 0.00037 2.51167 D83 1.14995 0.00000 0.00000 -0.00143 -0.00143 1.14852 D84 -3.00908 0.00000 0.00000 -0.00166 -0.00166 -3.01074 D85 -2.53400 0.00001 0.00000 0.00030 0.00030 -2.53370 D86 -1.54355 0.00001 0.00000 0.00040 0.00040 -1.54315 D87 -2.90490 0.00001 0.00000 -0.00140 -0.00140 -2.90630 D88 -0.78074 0.00001 0.00000 -0.00164 -0.00164 -0.78238 D89 2.07874 0.00000 0.00000 0.00224 0.00224 2.08097 D90 3.06918 0.00000 0.00000 0.00235 0.00235 3.07153 D91 1.70783 -0.00001 0.00000 0.00054 0.00054 1.70838 D92 -2.45120 -0.00001 0.00000 0.00031 0.00031 -2.45089 D93 3.11555 0.00001 0.00000 0.00232 0.00232 3.11787 D94 -2.17719 0.00002 0.00000 0.00243 0.00243 -2.17476 D95 2.74464 0.00001 0.00000 0.00063 0.00063 2.74527 D96 -1.41438 0.00001 0.00000 0.00039 0.00039 -1.41399 D97 -0.74877 -0.00002 0.00000 0.00173 0.00173 -0.74703 D98 -0.04954 0.00000 0.00000 0.00210 0.00210 -0.04744 D99 -2.07778 0.00000 0.00000 0.00195 0.00195 -2.07582 D100 0.69065 0.00000 0.00000 0.00149 0.00149 0.69214 D101 0.07475 -0.00001 0.00000 0.00171 0.00171 0.07646 D102 0.77397 0.00001 0.00000 0.00208 0.00208 0.77605 D103 -1.25426 0.00000 0.00000 0.00193 0.00193 -1.25233 D104 1.51416 0.00001 0.00000 0.00148 0.00147 1.51564 D105 -2.04122 -0.00001 0.00000 0.00098 0.00098 -2.04024 D106 -1.34200 0.00000 0.00000 0.00135 0.00135 -1.34065 D107 2.91295 0.00000 0.00000 0.00120 0.00120 2.91415 D108 -0.60181 0.00000 0.00000 0.00074 0.00074 -0.60107 D109 1.63189 -0.00001 0.00000 0.00081 0.00081 1.63270 D110 2.33111 0.00001 0.00000 0.00118 0.00117 2.33229 D111 0.30288 0.00001 0.00000 0.00102 0.00102 0.30390 D112 3.07130 0.00001 0.00000 0.00057 0.00057 3.07187 D113 0.04593 0.00001 0.00000 0.00214 0.00214 0.04807 D114 -0.77745 0.00000 0.00000 0.00200 0.00200 -0.77545 D115 1.33942 0.00000 0.00000 0.00167 0.00167 1.34109 D116 -2.33334 -0.00001 0.00000 0.00129 0.00129 -2.33206 D117 0.74556 0.00002 0.00000 0.00201 0.00201 0.74757 D118 -0.07782 0.00001 0.00000 0.00187 0.00187 -0.07595 D119 2.03906 0.00002 0.00000 0.00154 0.00154 2.04059 D120 -1.63371 0.00000 0.00000 0.00116 0.00116 -1.63255 D121 -0.69319 0.00001 0.00000 0.00151 0.00151 -0.69168 D122 -1.51657 -0.00001 0.00000 0.00137 0.00138 -1.51519 D123 0.60030 0.00000 0.00000 0.00104 0.00104 0.60134 D124 -3.07246 -0.00001 0.00000 0.00066 0.00066 -3.07180 D125 2.07524 0.00001 0.00000 0.00104 0.00104 2.07628 D126 1.25186 0.00000 0.00000 0.00091 0.00091 1.25277 D127 -2.91445 0.00000 0.00000 0.00057 0.00057 -2.91388 D128 -0.30403 -0.00001 0.00000 0.00019 0.00019 -0.30384 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-2.652101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307005 0.346747 0.024509 2 1 0 1.211203 -0.722898 -0.002743 3 1 0 0.398194 0.872861 0.249531 4 6 0 2.522068 0.898438 0.381790 5 1 0 2.541360 1.949929 0.611265 6 6 0 3.719217 0.298670 0.041822 7 1 0 3.772600 -0.773958 0.015448 8 1 0 4.644981 0.788066 0.280178 9 6 0 1.324617 0.451563 -2.112743 10 1 0 1.229567 -0.615525 -2.192235 11 1 0 0.419037 0.997741 -2.299765 12 6 0 2.544797 1.034917 -2.394265 13 1 0 2.566724 2.103839 -2.518836 14 6 0 3.736905 0.404113 -2.095340 15 1 0 3.791119 -0.665895 -2.174005 16 1 0 4.665823 0.914308 -2.269104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074272 0.000000 3 H 1.073950 1.808611 0.000000 4 C 1.381445 2.120132 2.128142 0.000000 5 H 2.106682 3.048003 2.425714 1.076413 0.000000 6 C 2.412753 2.708453 3.376689 1.381472 2.106719 7 H 2.708361 2.561970 3.762104 2.120129 3.048033 8 H 3.376717 3.762165 4.247745 2.128208 2.425853 9 C 2.139894 2.417504 2.572176 2.802906 3.338530 10 H 2.417834 2.192200 2.978036 3.253959 4.020195 11 H 2.571874 2.977321 2.552438 3.409302 3.726261 12 C 2.802887 3.253884 3.409373 2.779501 3.141730 13 H 3.338093 4.019776 3.725813 3.141435 3.133985 14 C 3.225130 3.468182 4.106718 2.802920 3.338350 15 H 3.468390 3.372476 4.444462 3.254184 4.020219 16 H 4.106635 4.444237 4.955593 3.409279 3.725907 6 7 8 9 10 6 C 0.000000 7 H 1.074280 0.000000 8 H 1.073947 1.808605 0.000000 9 C 3.224847 3.467524 4.106595 0.000000 10 H 3.467725 3.371347 4.443867 1.074259 0.000000 11 H 4.106448 4.443593 4.955672 1.073947 1.808632 12 C 2.802827 3.253651 3.409450 1.381447 2.120048 13 H 3.338239 4.019757 3.726243 2.106598 3.047884 14 C 2.139834 2.417551 2.571985 2.412817 2.708467 15 H 2.417735 2.192196 2.977599 2.708524 2.562113 16 H 2.572052 2.977796 2.552491 3.376721 3.762201 11 12 13 14 15 11 H 0.000000 12 C 2.128185 0.000000 13 H 2.425697 1.076379 0.000000 14 C 3.376749 1.381445 2.106594 0.000000 15 H 3.762239 2.120046 3.047864 1.074264 0.000000 16 H 4.247717 2.128137 2.425607 1.073957 1.808644 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 -1.070583 -1.205895 0.178229 2 1 0 -1.096706 -1.280681 1.249576 3 1 0 -1.277401 -2.123191 -0.340581 4 6 0 -1.389773 0.000717 -0.413882 5 1 0 -1.567178 0.000934 -1.475574 6 6 0 -1.069260 1.206857 0.178539 7 1 0 -1.095109 1.281289 1.249926 8 1 0 -1.275247 2.124553 -0.339888 9 6 0 1.069310 -1.206885 0.178477 10 1 0 1.095495 -1.281373 1.249830 11 1 0 1.275037 -2.124533 -0.340137 12 6 0 1.389727 -0.000721 -0.413890 13 1 0 1.566806 -0.000953 -1.475604 14 6 0 1.070574 1.205932 0.178156 15 1 0 1.097087 1.280739 1.249485 16 1 0 1.277244 2.123183 -0.340805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348928 3.7590066 2.3802825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8337278918 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) = -231.602802469 A.U. after 8 cycles Convg = 0.9903D-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 -0.000005921 -0.000007387 0.000009838 2 1 0.000008452 0.000019884 0.000010424 3 1 0.000005140 -0.000005749 -0.000011594 4 6 0.000011394 -0.000010112 0.000015684 5 1 0.000002313 -0.000033442 -0.000007271 6 6 0.000006442 -0.000002909 -0.000001863 7 1 -0.000007223 0.000024225 0.000014060 8 1 -0.000007795 -0.000000645 -0.000005713 9 6 0.000002900 0.000008635 -0.000024704 10 1 -0.000005107 0.000006521 0.000008376 11 1 0.000009052 -0.000007643 -0.000006275 12 6 -0.000025072 0.000028078 -0.000000862 13 1 -0.000001461 -0.000004200 -0.000001503 14 6 0.000010011 -0.000011748 -0.000011198 15 1 0.000007197 0.000010466 0.000008869 16 1 -0.000010322 -0.000013974 0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033442 RMS 0.000012046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019831 RMS 0.000003629 Search for a saddle point. Step number 18 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 10 11 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03537 0.00100 0.00347 0.00496 0.00920 Eigenvalues --- 0.00975 0.01014 0.01069 0.01100 0.01110 Eigenvalues --- 0.01165 0.01242 0.01254 0.01308 0.01479 Eigenvalues --- 0.01589 0.01657 0.02126 0.02150 0.02529 Eigenvalues --- 0.04083 0.04371 0.04667 0.04676 0.04721 Eigenvalues --- 0.05074 0.05504 0.06860 0.18497 0.22584 Eigenvalues --- 0.25228 0.25412 0.26716 0.27022 0.27198 Eigenvalues --- 0.27665 0.27907 0.28091 0.29243 0.33496 Eigenvalues --- 0.34801 0.35373 Eigenvectors required to have negative eigenvalues: R4 R20 R22 R23 R8 1 0.29489 -0.29141 -0.17521 -0.17158 0.16688 R6 R9 R24 R3 R11 1 0.16607 0.16304 -0.14993 -0.13713 0.13478 RFO step: Lambda0=7.527379865D-10 Lambda=-4.75820571D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009642 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R2 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R3 2.61055 -0.00001 0.00000 0.00001 0.00001 2.61056 R4 4.04381 0.00001 0.00000 0.00012 0.00012 4.04393 R5 4.56904 0.00000 0.00000 -0.00027 -0.00027 4.56878 R6 4.86014 0.00000 0.00000 0.00040 0.00040 4.86053 R7 5.29669 0.00000 0.00000 0.00006 0.00006 5.29675 R8 4.56842 0.00000 0.00000 0.00043 0.00043 4.56885 R9 4.86071 0.00000 0.00000 -0.00023 -0.00023 4.86048 R10 2.03412 -0.00002 0.00000 -0.00009 -0.00009 2.03404 R11 2.61060 -0.00001 0.00000 -0.00008 -0.00008 2.61052 R12 5.29672 0.00000 0.00000 0.00015 0.00015 5.29688 R13 5.25249 0.00000 0.00000 0.00013 0.00013 5.25262 R14 5.93645 0.00000 0.00000 0.00051 0.00051 5.93697 R15 5.29675 0.00000 0.00000 -0.00001 -0.00001 5.29674 R16 5.93701 -0.00001 0.00000 -0.00016 -0.00016 5.93685 R17 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03003 R18 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R19 5.29657 0.00001 0.00000 0.00025 0.00025 5.29682 R20 4.04370 0.00000 0.00000 0.00017 0.00017 4.04387 R21 4.56886 0.00000 0.00000 -0.00021 -0.00021 4.56865 R22 4.86047 0.00000 0.00000 -0.00001 -0.00001 4.86047 R23 4.56851 0.00000 0.00000 0.00044 0.00044 4.56895 R24 4.86035 0.00000 0.00000 0.00009 0.00009 4.86044 R25 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03003 R26 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R27 2.61056 -0.00001 0.00000 -0.00002 -0.00002 2.61054 R28 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03404 R29 2.61055 0.00001 0.00000 0.00002 0.00002 2.61058 R30 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R31 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 A1 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A2 2.07446 0.00000 0.00000 -0.00011 -0.00011 2.07435 A3 1.13472 0.00000 0.00000 0.00017 0.00017 1.13489 A4 1.77043 0.00000 0.00000 0.00022 0.00022 1.77065 A5 1.83584 0.00000 0.00000 0.00008 0.00008 1.83593 A6 2.08803 0.00000 0.00000 0.00007 0.00007 2.08811 A7 1.93903 0.00000 0.00000 -0.00024 -0.00024 1.93879 A8 1.34199 0.00000 0.00000 -0.00013 -0.00013 1.34186 A9 2.01999 0.00000 0.00000 -0.00010 -0.00010 2.01989 A10 2.00891 0.00000 0.00000 0.00010 0.00010 2.00901 A11 2.02230 0.00000 0.00000 -0.00005 -0.00005 2.02226 A12 0.73938 0.00000 0.00000 -0.00004 -0.00004 0.73934 A13 0.82395 0.00000 0.00000 0.00002 0.00002 0.82397 A14 0.80992 0.00000 0.00000 -0.00004 -0.00004 0.80988 A15 2.04993 0.00000 0.00000 -0.00003 -0.00003 2.04991 A16 2.12372 0.00000 0.00000 0.00005 0.00005 2.12377 A17 1.49767 0.00000 0.00000 -0.00001 -0.00001 1.49766 A18 1.65311 0.00000 0.00000 -0.00007 -0.00007 1.65304 A19 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A20 1.93171 0.00000 0.00000 -0.00018 -0.00018 1.93153 A21 1.39160 0.00000 0.00000 -0.00009 -0.00009 1.39152 A22 1.93148 0.00000 0.00000 -0.00006 -0.00006 1.93142 A23 1.65287 0.00000 0.00000 0.00011 0.00011 1.65298 A24 1.49777 0.00000 0.00000 -0.00001 -0.00001 1.49776 A25 0.71589 0.00000 0.00000 -0.00005 -0.00005 0.71584 A26 0.88990 0.00000 0.00000 -0.00002 -0.00002 0.88988 A27 0.71589 0.00000 0.00000 -0.00004 -0.00004 0.71585 A28 2.07440 0.00000 0.00000 -0.00008 -0.00008 2.07432 A29 2.08811 0.00000 0.00000 0.00001 0.00001 2.08812 A30 2.00923 0.00000 0.00000 -0.00012 -0.00012 2.00911 A31 2.02208 0.00000 0.00000 0.00005 0.00005 2.02213 A32 2.00161 0.00000 0.00000 0.00003 0.00003 2.00164 A33 1.83564 0.00000 0.00000 0.00023 0.00023 1.83587 A34 1.13479 0.00000 0.00000 0.00016 0.00016 1.13495 A35 1.77077 0.00000 0.00000 0.00007 0.00007 1.77084 A36 2.02017 0.00000 0.00000 -0.00015 -0.00015 2.02002 A37 1.93861 0.00000 0.00000 0.00006 0.00006 1.93867 A38 1.34188 0.00000 0.00000 -0.00003 -0.00003 1.34186 A39 0.82397 0.00000 0.00000 0.00000 0.00000 0.82398 A40 0.80989 0.00000 0.00000 -0.00001 -0.00001 0.80988 A41 0.73937 0.00000 0.00000 -0.00001 -0.00001 0.73935 A42 0.73936 0.00000 0.00000 -0.00002 -0.00002 0.73934 A43 0.82402 -0.00001 0.00000 -0.00008 -0.00008 0.82394 A44 1.13499 0.00000 0.00000 -0.00014 -0.00014 1.13485 A45 1.93854 0.00000 0.00000 0.00021 0.00021 1.93875 A46 2.00915 0.00000 0.00000 -0.00012 -0.00012 2.00903 A47 0.80986 0.00000 0.00000 0.00001 0.00001 0.80988 A48 1.77092 0.00000 0.00000 -0.00024 -0.00024 1.77067 A49 1.34173 0.00000 0.00000 0.00015 0.00015 1.34188 A50 2.02208 0.00000 0.00000 0.00006 0.00006 2.02214 A51 1.83592 0.00000 0.00000 -0.00011 -0.00011 1.83581 A52 2.01988 0.00000 0.00000 0.00011 0.00011 2.02000 A53 2.00169 0.00000 0.00000 -0.00005 -0.00005 2.00164 A54 2.07434 0.00000 0.00000 0.00008 0.00008 2.07442 A55 2.08811 0.00000 0.00000 -0.00002 -0.00002 2.08809 A56 0.71587 0.00000 0.00000 -0.00001 -0.00001 0.71586 A57 0.88989 0.00000 0.00000 -0.00003 -0.00003 0.88987 A58 1.93124 0.00000 0.00000 0.00026 0.00026 1.93149 A59 1.65313 0.00000 0.00000 -0.00010 -0.00010 1.65303 A60 0.71589 -0.00001 0.00000 -0.00004 -0.00004 0.71585 A61 1.49780 0.00000 0.00000 -0.00002 -0.00002 1.49778 A62 1.39134 0.00000 0.00000 0.00023 0.00023 1.39157 A63 1.49766 0.00000 0.00000 -0.00001 -0.00001 1.49765 A64 1.65294 0.00000 0.00000 0.00005 0.00005 1.65299 A65 1.93148 0.00000 0.00000 0.00012 0.00012 1.93160 A66 2.04984 0.00000 0.00000 0.00004 0.00004 2.04988 A67 2.12385 0.00000 0.00000 -0.00003 -0.00003 2.12382 A68 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A69 0.82401 -0.00001 0.00000 -0.00007 -0.00007 0.82393 A70 0.80991 0.00000 0.00000 -0.00002 -0.00002 0.80989 A71 1.83615 0.00000 0.00000 -0.00025 -0.00025 1.83590 A72 2.01983 0.00000 0.00000 0.00004 0.00004 2.01987 A73 0.73939 0.00000 0.00000 -0.00005 -0.00005 0.73934 A74 2.00886 0.00000 0.00000 0.00009 0.00009 2.00895 A75 1.13495 0.00000 0.00000 -0.00013 -0.00013 1.13482 A76 1.93906 0.00000 0.00000 -0.00020 -0.00020 1.93886 A77 2.02235 0.00000 0.00000 -0.00006 -0.00006 2.02229 A78 1.77063 0.00000 0.00000 -0.00011 -0.00011 1.77052 A79 1.34194 0.00000 0.00000 -0.00007 -0.00007 1.34187 A80 2.07433 0.00000 0.00000 0.00010 0.00010 2.07442 A81 2.08802 0.00000 0.00000 0.00006 0.00006 2.08808 A82 2.00169 0.00000 0.00000 -0.00005 -0.00005 2.00164 D1 -2.91394 0.00000 0.00000 -0.00003 -0.00003 -2.91397 D2 0.60101 0.00000 0.00000 0.00010 0.00010 0.60111 D3 2.04025 0.00000 0.00000 0.00007 0.00007 2.04032 D4 1.34073 0.00000 0.00000 0.00009 0.00009 1.34082 D5 -0.30373 0.00000 0.00000 -0.00005 -0.00005 -0.30378 D6 -3.07197 0.00000 0.00000 0.00007 0.00007 -3.07190 D7 -1.63272 0.00000 0.00000 0.00005 0.00005 -1.63268 D8 -2.33225 0.00000 0.00000 0.00007 0.00007 -2.33218 D9 2.07643 0.00000 0.00000 -0.00024 -0.00024 2.07619 D10 -0.69181 0.00000 0.00000 -0.00012 -0.00012 -0.69192 D11 0.74744 0.00000 0.00000 -0.00014 -0.00014 0.74730 D12 0.04791 0.00000 0.00000 -0.00012 -0.00012 0.04779 D13 1.25292 0.00000 0.00000 -0.00021 -0.00021 1.25271 D14 -1.51532 0.00000 0.00000 -0.00008 -0.00008 -1.51540 D15 -0.07607 0.00000 0.00000 -0.00011 -0.00011 -0.07618 D16 -0.77560 0.00000 0.00000 -0.00009 -0.00009 -0.77569 D17 -2.51171 0.00001 0.00000 0.00011 0.00011 -2.51159 D18 -1.52112 0.00000 0.00000 0.00008 0.00008 -1.52104 D19 3.01025 0.00000 0.00000 0.00013 0.00013 3.01037 D20 -1.14901 0.00000 0.00000 0.00022 0.00022 -1.14878 D21 1.54305 0.00000 0.00000 0.00009 0.00009 1.54314 D22 2.53364 0.00000 0.00000 0.00006 0.00006 2.53369 D23 0.78182 0.00000 0.00000 0.00010 0.00010 0.78192 D24 2.90575 0.00000 0.00000 0.00020 0.00020 2.90595 D25 -3.07089 0.00000 0.00000 -0.00015 -0.00015 -3.07104 D26 -2.08030 0.00000 0.00000 -0.00019 -0.00019 -2.08049 D27 2.45107 0.00000 0.00000 -0.00014 -0.00014 2.45092 D28 -1.70819 0.00000 0.00000 -0.00005 -0.00005 -1.70823 D29 2.17538 0.00000 0.00000 -0.00010 -0.00010 2.17528 D30 -3.11722 0.00000 0.00000 -0.00013 -0.00013 -3.11736 D31 1.41415 0.00000 0.00000 -0.00009 -0.00009 1.41406 D32 -2.74511 0.00000 0.00000 0.00001 0.00001 -2.74510 D33 -0.60078 0.00000 0.00000 -0.00027 -0.00027 -0.60105 D34 3.07221 0.00000 0.00000 -0.00019 -0.00019 3.07201 D35 0.69225 0.00000 0.00000 -0.00016 -0.00016 0.69209 D36 1.51578 0.00000 0.00000 -0.00019 -0.00019 1.51559 D37 2.91417 0.00000 0.00000 -0.00015 -0.00015 2.91402 D38 0.30397 0.00000 0.00000 -0.00007 -0.00007 0.30390 D39 -2.07598 0.00000 0.00000 -0.00004 -0.00004 -2.07602 D40 -1.25246 0.00000 0.00000 -0.00007 -0.00007 -1.25253 D41 -1.34036 0.00000 0.00000 -0.00032 -0.00032 -1.34068 D42 2.33262 0.00000 0.00000 -0.00024 -0.00024 2.33238 D43 -0.04733 0.00000 0.00000 -0.00021 -0.00021 -0.04754 D44 0.77619 0.00000 0.00000 -0.00024 -0.00024 0.77595 D45 -2.03996 0.00000 0.00000 -0.00024 -0.00024 -2.04021 D46 1.63302 0.00000 0.00000 -0.00016 -0.00016 1.63285 D47 -0.74694 0.00000 0.00000 -0.00013 -0.00013 -0.74707 D48 0.07659 0.00000 0.00000 -0.00016 -0.00016 0.07643 D49 -2.45085 0.00000 0.00000 -0.00010 -0.00010 -2.45095 D50 -1.41398 0.00000 0.00000 -0.00009 -0.00009 -1.41407 D51 -3.01067 0.00000 0.00000 0.00015 0.00015 -3.01052 D52 -0.78219 0.00000 0.00000 0.00007 0.00007 -0.78211 D53 1.70824 0.00000 0.00000 -0.00002 -0.00002 1.70822 D54 2.74512 0.00000 0.00000 -0.00001 -0.00001 2.74511 D55 1.14843 0.00000 0.00000 0.00022 0.00022 1.14865 D56 -2.90627 0.00000 0.00000 0.00015 0.00015 -2.90612 D57 3.07144 0.00000 0.00000 -0.00019 -0.00019 3.07126 D58 -2.17487 0.00000 0.00000 -0.00017 -0.00017 -2.17504 D59 2.51162 0.00000 0.00000 0.00006 0.00006 2.51168 D60 -1.54308 0.00000 0.00000 -0.00001 -0.00001 -1.54309 D61 2.08087 0.00000 0.00000 -0.00016 -0.00016 2.08071 D62 3.11774 0.00000 0.00000 -0.00014 -0.00014 3.11760 D63 1.52105 0.00000 0.00000 0.00009 0.00009 1.52114 D64 -2.53365 0.00000 0.00000 0.00002 0.00002 -2.53363 D65 -1.70801 0.00000 0.00000 -0.00014 -0.00014 -1.70815 D66 -2.74490 0.00000 0.00000 -0.00012 -0.00012 -2.74502 D67 -1.14882 0.00000 0.00000 -0.00004 -0.00004 -1.14887 D68 2.90572 0.00000 0.00000 0.00020 0.00020 2.90592 D69 2.45107 0.00000 0.00000 -0.00006 -0.00006 2.45101 D70 1.41417 0.00000 0.00000 -0.00004 -0.00004 1.41414 D71 3.01025 0.00000 0.00000 0.00004 0.00004 3.01030 D72 0.78162 0.00000 0.00000 0.00028 0.00028 0.78190 D73 -2.08018 0.00000 0.00000 -0.00026 -0.00026 -2.08044 D74 -3.11707 0.00000 0.00000 -0.00024 -0.00024 -3.11731 D75 -1.52099 0.00000 0.00000 -0.00016 -0.00016 -1.52115 D76 2.53355 0.00000 0.00000 0.00009 0.00009 2.53364 D77 -3.07076 0.00000 0.00000 -0.00020 -0.00020 -3.07096 D78 2.17553 0.00000 0.00000 -0.00018 -0.00018 2.17535 D79 -2.51157 0.00000 0.00000 -0.00010 -0.00010 -2.51167 D80 1.54297 0.00000 0.00000 0.00014 0.00014 1.54312 D81 1.52112 0.00000 0.00000 -0.00012 -0.00012 1.52101 D82 2.51167 0.00000 0.00000 -0.00009 -0.00009 2.51158 D83 1.14852 0.00000 0.00000 0.00001 0.00001 1.14854 D84 -3.01074 0.00000 0.00000 0.00012 0.00012 -3.01062 D85 -2.53370 0.00000 0.00000 0.00000 0.00000 -2.53370 D86 -1.54315 0.00000 0.00000 0.00002 0.00002 -1.54313 D87 -2.90630 0.00000 0.00000 0.00013 0.00013 -2.90617 D88 -0.78238 0.00000 0.00000 0.00024 0.00024 -0.78214 D89 2.08097 0.00000 0.00000 -0.00022 -0.00022 2.08076 D90 3.07153 0.00000 0.00000 -0.00019 -0.00019 3.07133 D91 1.70838 0.00000 0.00000 -0.00009 -0.00009 1.70829 D92 -2.45089 0.00000 0.00000 0.00002 0.00002 -2.45087 D93 3.11787 0.00000 0.00000 -0.00023 -0.00023 3.11764 D94 -2.17476 0.00000 0.00000 -0.00021 -0.00021 -2.17497 D95 2.74527 0.00000 0.00000 -0.00010 -0.00010 2.74517 D96 -1.41399 0.00000 0.00000 0.00001 0.00001 -1.41398 D97 -0.74703 0.00001 0.00000 -0.00007 -0.00007 -0.74710 D98 -0.04744 0.00000 0.00000 -0.00012 -0.00012 -0.04757 D99 -2.07582 0.00000 0.00000 -0.00031 -0.00031 -2.07614 D100 0.69214 0.00000 0.00000 -0.00009 -0.00009 0.69205 D101 0.07646 0.00000 0.00000 -0.00011 -0.00011 0.07636 D102 0.77605 0.00000 0.00000 -0.00016 -0.00016 0.77590 D103 -1.25233 0.00000 0.00000 -0.00035 -0.00035 -1.25267 D104 1.51564 0.00000 0.00000 -0.00012 -0.00012 1.51552 D105 -2.04024 0.00001 0.00000 0.00012 0.00012 -2.04012 D106 -1.34065 0.00000 0.00000 0.00007 0.00007 -1.34058 D107 2.91415 0.00000 0.00000 -0.00012 -0.00012 2.91403 D108 -0.60107 0.00000 0.00000 0.00011 0.00011 -0.60096 D109 1.63270 0.00000 0.00000 0.00011 0.00011 1.63280 D110 2.33229 0.00000 0.00000 0.00005 0.00005 2.33234 D111 0.30390 0.00000 0.00000 -0.00013 -0.00013 0.30377 D112 3.07187 0.00000 0.00000 0.00009 0.00009 3.07196 D113 0.04807 0.00000 0.00000 -0.00024 -0.00024 0.04783 D114 -0.77545 0.00000 0.00000 -0.00019 -0.00019 -0.77564 D115 1.34109 0.00000 0.00000 -0.00032 -0.00032 1.34077 D116 -2.33206 0.00000 0.00000 -0.00010 -0.00010 -2.33215 D117 0.74757 -0.00001 0.00000 -0.00022 -0.00022 0.74734 D118 -0.07595 0.00000 0.00000 -0.00018 -0.00018 -0.07612 D119 2.04059 0.00000 0.00000 -0.00030 -0.00030 2.04029 D120 -1.63255 0.00000 0.00000 -0.00008 -0.00008 -1.63264 D121 -0.69168 0.00000 0.00000 -0.00020 -0.00020 -0.69188 D122 -1.51519 0.00000 0.00000 -0.00015 -0.00015 -1.51535 D123 0.60134 0.00000 0.00000 -0.00028 -0.00028 0.60106 D124 -3.07180 0.00000 0.00000 -0.00006 -0.00006 -3.07186 D125 2.07628 0.00000 0.00000 0.00002 0.00002 2.07630 D126 1.25277 0.00000 0.00000 0.00007 0.00007 1.25284 D127 -2.91388 0.00000 0.00000 -0.00006 -0.00006 -2.91394 D128 -0.30384 0.00000 0.00000 0.00016 0.00016 -0.30368 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-2.341465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1399 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4178 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5719 -DE/DX = 0.0 ! ! R7 R(1,12) 2.8029 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4175 -DE/DX = 0.0 ! ! R9 R(3,9) 2.5722 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R12 R(4,9) 2.8029 -DE/DX = 0.0 ! ! R13 R(4,12) 2.7795 -DE/DX = 0.0 ! ! R14 R(4,13) 3.1414 -DE/DX = 0.0 ! ! R15 R(4,14) 2.8029 -DE/DX = 0.0 ! ! R16 R(5,12) 3.1417 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R19 R(6,12) 2.8028 -DE/DX = 0.0 ! ! R20 R(6,14) 2.1398 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4177 -DE/DX = 0.0 ! ! R22 R(6,16) 2.5721 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4176 -DE/DX = 0.0 ! ! R24 R(8,14) 2.572 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6848 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8577 -DE/DX = 0.0 ! ! A3 A(2,1,10) 65.0145 -DE/DX = 0.0 ! ! A4 A(2,1,11) 101.4384 -DE/DX = 0.0 ! ! A5 A(2,1,12) 105.1861 -DE/DX = 0.0 ! ! A6 A(3,1,4) 119.6356 -DE/DX = 0.0 ! ! A7 A(3,1,10) 111.0982 -DE/DX = 0.0 ! ! A8 A(3,1,11) 76.8903 -DE/DX = 0.0 ! ! A9 A(3,1,12) 115.7371 -DE/DX = 0.0 ! ! A10 A(4,1,10) 115.1019 -DE/DX = 0.0 ! ! A11 A(4,1,11) 115.8694 -DE/DX = 0.0 ! ! A12 A(10,1,11) 42.3635 -DE/DX = 0.0 ! ! A13 A(10,1,12) 47.2089 -DE/DX = 0.0 ! ! A14 A(11,1,12) 46.4052 -DE/DX = 0.0 ! ! A15 A(1,4,5) 117.4524 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6801 -DE/DX = 0.0 ! ! A17 A(1,4,13) 85.8101 -DE/DX = 0.0 ! ! A18 A(1,4,14) 94.7161 -DE/DX = 0.0 ! ! A19 A(5,4,6) 117.4536 -DE/DX = 0.0 ! ! A20 A(5,4,9) 110.6788 -DE/DX = 0.0 ! ! A21 A(5,4,13) 79.7328 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.6657 -DE/DX = 0.0 ! ! A23 A(6,4,9) 94.7025 -DE/DX = 0.0 ! ! A24 A(6,4,13) 85.8161 -DE/DX = 0.0 ! ! A25 A(9,4,13) 41.0174 -DE/DX = 0.0 ! ! A26 A(9,4,14) 50.9875 -DE/DX = 0.0 ! ! A27 A(13,4,14) 41.0173 -DE/DX = 0.0 ! ! A28 A(4,6,7) 118.8545 -DE/DX = 0.0 ! ! A29 A(4,6,8) 119.6398 -DE/DX = 0.0 ! ! A30 A(4,6,15) 115.1202 -DE/DX = 0.0 ! ! A31 A(4,6,16) 115.8566 -DE/DX = 0.0 ! ! A32 A(7,6,8) 114.6838 -DE/DX = 0.0 ! ! A33 A(7,6,12) 105.1745 -DE/DX = 0.0 ! ! A34 A(7,6,15) 65.019 -DE/DX = 0.0 ! ! A35 A(7,6,16) 101.4576 -DE/DX = 0.0 ! ! A36 A(8,6,12) 115.747 -DE/DX = 0.0 ! ! A37 A(8,6,15) 111.0741 -DE/DX = 0.0 ! ! A38 A(8,6,16) 76.8843 -DE/DX = 0.0 ! ! A39 A(12,6,15) 47.2102 -DE/DX = 0.0 ! ! A40 A(12,6,16) 46.4035 -DE/DX = 0.0 ! ! A41 A(15,6,16) 42.3626 -DE/DX = 0.0 ! ! A42 A(2,9,3) 42.3621 -DE/DX = 0.0 ! ! A43 A(2,9,4) 47.2126 -DE/DX = 0.0 ! ! A44 A(2,9,10) 65.0303 -DE/DX = 0.0 ! ! A45 A(2,9,11) 111.0699 -DE/DX = 0.0 ! ! A46 A(2,9,12) 115.116 -DE/DX = 0.0 ! ! A47 A(3,9,4) 46.4018 -DE/DX = 0.0 ! ! A48 A(3,9,10) 101.4661 -DE/DX = 0.0 ! ! A49 A(3,9,11) 76.8753 -DE/DX = 0.0 ! ! A50 A(3,9,12) 115.8564 -DE/DX = 0.0 ! ! A51 A(4,9,10) 105.1902 -DE/DX = 0.0 ! ! A52 A(4,9,11) 115.7308 -DE/DX = 0.0 ! ! A53 A(10,9,11) 114.6883 -DE/DX = 0.0 ! ! A54 A(10,9,12) 118.8508 -DE/DX = 0.0 ! ! A55 A(11,9,12) 119.6397 -DE/DX = 0.0 ! ! A56 A(1,12,5) 41.0163 -DE/DX = 0.0 ! ! A57 A(1,12,6) 50.9871 -DE/DX = 0.0 ! ! A58 A(1,12,13) 110.6518 -DE/DX = 0.0 ! ! A59 A(1,12,14) 94.7175 -DE/DX = 0.0 ! ! A60 A(5,12,6) 41.0173 -DE/DX = 0.0 ! ! A61 A(5,12,9) 85.8175 -DE/DX = 0.0 ! ! A62 A(5,12,13) 79.7182 -DE/DX = 0.0 ! ! A63 A(5,12,14) 85.8096 -DE/DX = 0.0 ! ! A64 A(6,12,9) 94.7065 -DE/DX = 0.0 ! ! A65 A(6,12,13) 110.6656 -DE/DX = 0.0 ! ! A66 A(9,12,13) 117.4471 -DE/DX = 0.0 ! ! A67 A(9,12,14) 121.6875 -DE/DX = 0.0 ! ! A68 A(13,12,14) 117.4469 -DE/DX = 0.0 ! ! A69 A(4,14,7) 47.2121 -DE/DX = 0.0 ! ! A70 A(4,14,8) 46.4046 -DE/DX = 0.0 ! ! A71 A(4,14,15) 105.2036 -DE/DX = 0.0 ! ! A72 A(4,14,16) 115.7277 -DE/DX = 0.0 ! ! A73 A(7,14,8) 42.3636 -DE/DX = 0.0 ! ! A74 A(7,14,12) 115.099 -DE/DX = 0.0 ! ! A75 A(7,14,15) 65.0278 -DE/DX = 0.0 ! ! A76 A(7,14,16) 111.0998 -DE/DX = 0.0 ! ! A77 A(8,14,12) 115.8721 -DE/DX = 0.0 ! ! A78 A(8,14,15) 101.4496 -DE/DX = 0.0 ! ! A79 A(8,14,16) 76.8876 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.8502 -DE/DX = 0.0 ! ! A81 A(12,14,16) 119.6346 -DE/DX = 0.0 ! ! A82 A(15,14,16) 114.6881 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9563 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4352 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 116.8979 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) 76.818 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -17.4024 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -176.0109 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) -93.5482 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -133.6281 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) 118.9709 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) -39.6375 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) 42.8252 -DE/DX = 0.0 ! ! D12 D(10,1,4,14) 2.7453 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) 71.7871 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) -86.8214 -DE/DX = 0.0 ! ! D15 D(11,1,4,13) -4.3587 -DE/DX = 0.0 ! ! D16 D(11,1,4,14) -44.4386 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) -143.9102 -DE/DX = 0.0 ! ! D18 D(2,1,12,6) -87.1539 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 172.4745 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -65.8333 -DE/DX = 0.0 ! ! D21 D(3,1,12,5) 88.4103 -DE/DX = 0.0 ! ! D22 D(3,1,12,6) 145.1666 -DE/DX = 0.0 ! ! D23 D(3,1,12,13) 44.795 -DE/DX = 0.0 ! ! D24 D(3,1,12,14) 166.4872 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) -175.9488 -DE/DX = 0.0 ! ! D26 D(10,1,12,6) -119.1925 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 140.4358 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -97.8719 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 124.6401 -DE/DX = 0.0 ! ! D30 D(11,1,12,6) -178.6036 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 81.0248 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -157.283 -DE/DX = 0.0 ! ! D33 D(1,4,6,7) -34.422 -DE/DX = 0.0 ! ! D34 D(1,4,6,8) 176.0244 -DE/DX = 0.0 ! ! D35 D(1,4,6,15) 39.6631 -DE/DX = 0.0 ! ! D36 D(1,4,6,16) 86.8476 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 166.9698 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) 17.4162 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -118.9452 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -71.7607 -DE/DX = 0.0 ! ! D41 D(9,4,6,7) -76.7971 -DE/DX = 0.0 ! ! D42 D(9,4,6,8) 133.6493 -DE/DX = 0.0 ! ! D43 D(9,4,6,15) -2.7121 -DE/DX = 0.0 ! ! D44 D(9,4,6,16) 44.4724 -DE/DX = 0.0 ! ! D45 D(13,4,6,7) -116.8813 -DE/DX = 0.0 ! ! D46 D(13,4,6,8) 93.565 -DE/DX = 0.0 ! ! D47 D(13,4,6,15) -42.7963 -DE/DX = 0.0 ! ! D48 D(13,4,6,16) 4.3882 -DE/DX = 0.0 ! ! D49 D(5,4,9,2) -140.4236 -DE/DX = 0.0 ! ! D50 D(5,4,9,3) -81.0151 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -172.4988 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -44.8159 -DE/DX = 0.0 ! ! D53 D(6,4,9,2) 97.8752 -DE/DX = 0.0 ! ! D54 D(6,4,9,3) 157.2837 -DE/DX = 0.0 ! ! D55 D(6,4,9,10) 65.7999 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -166.5172 -DE/DX = 0.0 ! ! D57 D(13,4,9,2) 175.9806 -DE/DX = 0.0 ! ! D58 D(13,4,9,3) -124.6109 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 143.9053 -DE/DX = 0.0 ! ! D60 D(13,4,9,11) -88.4118 -DE/DX = 0.0 ! ! D61 D(14,4,9,2) 119.2248 -DE/DX = 0.0 ! ! D62 D(14,4,9,3) 178.6334 -DE/DX = 0.0 ! ! D63 D(14,4,9,10) 87.1496 -DE/DX = 0.0 ! ! D64 D(14,4,9,11) -145.1675 -DE/DX = 0.0 ! ! D65 D(1,4,14,7) -97.8617 -DE/DX = 0.0 ! ! D66 D(1,4,14,8) -157.2714 -DE/DX = 0.0 ! ! D67 D(1,4,14,15) -65.8228 -DE/DX = 0.0 ! ! D68 D(1,4,14,16) 166.4857 -DE/DX = 0.0 ! ! D69 D(5,4,14,7) 140.436 -DE/DX = 0.0 ! ! D70 D(5,4,14,8) 81.0262 -DE/DX = 0.0 ! ! D71 D(5,4,14,15) 172.4749 -DE/DX = 0.0 ! ! D72 D(5,4,14,16) 44.7834 -DE/DX = 0.0 ! ! D73 D(9,4,14,7) -119.1855 -DE/DX = 0.0 ! ! D74 D(9,4,14,8) -178.5952 -DE/DX = 0.0 ! ! D75 D(9,4,14,15) -87.1466 -DE/DX = 0.0 ! ! D76 D(9,4,14,16) 145.1619 -DE/DX = 0.0 ! ! D77 D(13,4,14,7) -175.9415 -DE/DX = 0.0 ! ! D78 D(13,4,14,8) 124.6488 -DE/DX = 0.0 ! ! D79 D(13,4,14,15) -143.9026 -DE/DX = 0.0 ! ! D80 D(13,4,14,16) 88.4059 -DE/DX = 0.0 ! ! D81 D(7,6,12,1) 87.1538 -DE/DX = 0.0 ! ! D82 D(7,6,12,5) 143.9083 -DE/DX = 0.0 ! ! D83 D(7,6,12,9) 65.8055 -DE/DX = 0.0 ! ! D84 D(7,6,12,13) -172.5029 -DE/DX = 0.0 ! ! D85 D(8,6,12,1) -145.1705 -DE/DX = 0.0 ! ! D86 D(8,6,12,5) -88.416 -DE/DX = 0.0 ! ! D87 D(8,6,12,9) -166.5187 -DE/DX = 0.0 ! ! D88 D(8,6,12,13) -44.8272 -DE/DX = 0.0 ! ! D89 D(15,6,12,1) 119.2311 -DE/DX = 0.0 ! ! D90 D(15,6,12,5) 175.9856 -DE/DX = 0.0 ! ! D91 D(15,6,12,9) 97.8828 -DE/DX = 0.0 ! ! D92 D(15,6,12,13) -140.4256 -DE/DX = 0.0 ! ! D93 D(16,6,12,1) 178.6408 -DE/DX = 0.0 ! ! D94 D(16,6,12,5) -124.6047 -DE/DX = 0.0 ! ! D95 D(16,6,12,9) 157.2926 -DE/DX = 0.0 ! ! D96 D(16,6,12,13) -81.0158 -DE/DX = 0.0 ! ! D97 D(2,9,12,5) -42.8018 -DE/DX = 0.0 ! ! D98 D(2,9,12,6) -2.7183 -DE/DX = 0.0 ! ! D99 D(2,9,12,13) -118.936 -DE/DX = 0.0 ! ! D100 D(2,9,12,14) 39.6567 -DE/DX = 0.0 ! ! D101 D(3,9,12,5) 4.3811 -DE/DX = 0.0 ! ! D102 D(3,9,12,6) 44.4647 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -71.7531 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 86.8396 -DE/DX = 0.0 ! ! D105 D(10,9,12,5) -116.8972 -DE/DX = 0.0 ! ! D106 D(10,9,12,6) -76.8137 -DE/DX = 0.0 ! ! D107 D(10,9,12,13) 166.9686 -DE/DX = 0.0 ! ! D108 D(10,9,12,14) -34.4387 -DE/DX = 0.0 ! ! D109 D(11,9,12,5) 93.5466 -DE/DX = 0.0 ! ! D110 D(11,9,12,6) 133.6302 -DE/DX = 0.0 ! ! D111 D(11,9,12,13) 17.4125 -DE/DX = 0.0 ! ! D112 D(11,9,12,14) 176.0051 -DE/DX = 0.0 ! ! D113 D(1,12,14,7) 2.754 -DE/DX = 0.0 ! ! D114 D(1,12,14,8) -44.4298 -DE/DX = 0.0 ! ! D115 D(1,12,14,15) 76.8389 -DE/DX = 0.0 ! ! D116 D(1,12,14,16) -133.6169 -DE/DX = 0.0 ! ! D117 D(5,12,14,7) 42.8325 -DE/DX = 0.0 ! ! D118 D(5,12,14,8) -4.3513 -DE/DX = 0.0 ! ! D119 D(5,12,14,15) 116.9173 -DE/DX = 0.0 ! ! D120 D(5,12,14,16) -93.5385 -DE/DX = 0.0 ! ! D121 D(9,12,14,7) -39.6304 -DE/DX = 0.0 ! ! D122 D(9,12,14,8) -86.8142 -DE/DX = 0.0 ! ! D123 D(9,12,14,15) 34.4544 -DE/DX = 0.0 ! ! D124 D(9,12,14,16) -176.0014 -DE/DX = 0.0 ! ! D125 D(13,12,14,7) 118.9623 -DE/DX = 0.0 ! ! D126 D(13,12,14,8) 71.7785 -DE/DX = 0.0 ! ! D127 D(13,12,14,15) -166.9529 -DE/DX = 0.0 ! ! D128 D(13,12,14,16) -17.4087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307005 0.346747 0.024509 2 1 0 1.211203 -0.722898 -0.002743 3 1 0 0.398194 0.872861 0.249531 4 6 0 2.522068 0.898438 0.381790 5 1 0 2.541360 1.949929 0.611265 6 6 0 3.719217 0.298670 0.041822 7 1 0 3.772600 -0.773958 0.015448 8 1 0 4.644981 0.788066 0.280178 9 6 0 1.324617 0.451563 -2.112743 10 1 0 1.229567 -0.615525 -2.192235 11 1 0 0.419037 0.997741 -2.299765 12 6 0 2.544797 1.034917 -2.394265 13 1 0 2.566724 2.103839 -2.518836 14 6 0 3.736905 0.404113 -2.095340 15 1 0 3.791119 -0.665895 -2.174005 16 1 0 4.665823 0.914308 -2.269104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074272 0.000000 3 H 1.073950 1.808611 0.000000 4 C 1.381445 2.120132 2.128142 0.000000 5 H 2.106682 3.048003 2.425714 1.076413 0.000000 6 C 2.412753 2.708453 3.376689 1.381472 2.106719 7 H 2.708361 2.561970 3.762104 2.120129 3.048033 8 H 3.376717 3.762165 4.247745 2.128208 2.425853 9 C 2.139894 2.417504 2.572176 2.802906 3.338530 10 H 2.417834 2.192200 2.978036 3.253959 4.020195 11 H 2.571874 2.977321 2.552438 3.409302 3.726261 12 C 2.802887 3.253884 3.409373 2.779501 3.141730 13 H 3.338093 4.019776 3.725813 3.141435 3.133985 14 C 3.225130 3.468182 4.106718 2.802920 3.338350 15 H 3.468390 3.372476 4.444462 3.254184 4.020219 16 H 4.106635 4.444237 4.955593 3.409279 3.725907 6 7 8 9 10 6 C 0.000000 7 H 1.074280 0.000000 8 H 1.073947 1.808605 0.000000 9 C 3.224847 3.467524 4.106595 0.000000 10 H 3.467725 3.371347 4.443867 1.074259 0.000000 11 H 4.106448 4.443593 4.955672 1.073947 1.808632 12 C 2.802827 3.253651 3.409450 1.381447 2.120048 13 H 3.338239 4.019757 3.726243 2.106598 3.047884 14 C 2.139834 2.417551 2.571985 2.412817 2.708467 15 H 2.417735 2.192196 2.977599 2.708524 2.562113 16 H 2.572052 2.977796 2.552491 3.376721 3.762201 11 12 13 14 15 11 H 0.000000 12 C 2.128185 0.000000 13 H 2.425697 1.076379 0.000000 14 C 3.376749 1.381445 2.106594 0.000000 15 H 3.762239 2.120046 3.047864 1.074264 0.000000 16 H 4.247717 2.128137 2.425607 1.073957 1.808644 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 -1.070583 -1.205895 0.178229 2 1 0 -1.096706 -1.280681 1.249576 3 1 0 -1.277401 -2.123191 -0.340581 4 6 0 -1.389773 0.000717 -0.413882 5 1 0 -1.567178 0.000934 -1.475574 6 6 0 -1.069260 1.206857 0.178539 7 1 0 -1.095109 1.281289 1.249926 8 1 0 -1.275247 2.124553 -0.339888 9 6 0 1.069310 -1.206885 0.178477 10 1 0 1.095495 -1.281373 1.249830 11 1 0 1.275037 -2.124533 -0.340137 12 6 0 1.389727 -0.000721 -0.413890 13 1 0 1.566806 -0.000953 -1.475604 14 6 0 1.070574 1.205932 0.178156 15 1 0 1.097087 1.280739 1.249485 16 1 0 1.277244 2.123183 -0.340805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348928 3.7590066 2.3802825 ********************************************************************** 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 -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66472 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47660 -0.31351 -0.29213 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35698 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00489 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12985 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36833 1.37294 1.37356 1.40829 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47393 1.61230 1.78592 Alpha virt. eigenvalues -- 1.84861 1.86663 1.97393 2.11068 2.63472 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342159 0.395189 0.392459 0.439233 -0.043466 -0.105813 2 H 0.395189 0.477415 -0.023485 -0.054291 0.002373 0.000909 3 H 0.392459 -0.023485 0.468348 -0.044234 -0.002370 0.003247 4 C 0.439233 -0.054291 -0.044234 5.282011 0.407755 0.439216 5 H -0.043466 0.002373 -0.002370 0.407755 0.469739 -0.043460 6 C -0.105813 0.000909 0.003247 0.439216 -0.043460 5.342145 7 H 0.000910 0.001744 -0.000029 -0.054297 0.002373 0.395188 8 H 0.003247 -0.000029 -0.000059 -0.044223 -0.002369 0.392453 9 C 0.081144 -0.016293 -0.009488 -0.033005 0.000475 -0.020016 10 H -0.016283 -0.001576 0.000227 -0.000075 -0.000006 0.000333 11 H -0.009499 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.033000 -0.000076 0.000417 -0.086057 -0.000294 -0.033012 13 H 0.000474 -0.000006 -0.000007 -0.000293 0.000041 0.000475 14 C -0.020006 0.000332 0.000120 -0.033000 0.000474 0.081191 15 H 0.000332 -0.000069 -0.000004 -0.000074 -0.000006 -0.016287 16 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009495 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081144 -0.016283 -0.009499 -0.033000 2 H 0.001744 -0.000029 -0.016293 -0.001576 0.000226 -0.000076 3 H -0.000029 -0.000059 -0.009488 0.000227 -0.000081 0.000417 4 C -0.054297 -0.044223 -0.033005 -0.000075 0.000417 -0.086057 5 H 0.002373 -0.002369 0.000475 -0.000006 -0.000007 -0.000294 6 C 0.395188 0.392453 -0.020016 0.000333 0.000120 -0.033012 7 H 0.477436 -0.023485 0.000333 -0.000069 -0.000004 -0.000076 8 H -0.023485 0.468339 0.000120 -0.000004 -0.000001 0.000417 9 C 0.000333 0.000120 5.342179 0.395186 0.392456 0.439247 10 H -0.000069 -0.000004 0.395186 0.477446 -0.023482 -0.054310 11 H -0.000004 -0.000001 0.392456 -0.023482 0.468327 -0.044224 12 C -0.000076 0.000417 0.439247 -0.054310 -0.044224 5.282012 13 H -0.000006 -0.000007 -0.043479 0.002375 -0.002370 0.407759 14 C -0.016296 -0.009496 -0.105796 0.000910 0.003246 0.439191 15 H -0.001576 0.000226 0.000909 0.001745 -0.000029 -0.054308 16 H 0.000227 -0.000081 0.003247 -0.000029 -0.000059 -0.044232 13 14 15 16 1 C 0.000474 -0.020006 0.000332 0.000120 2 H -0.000006 0.000332 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000293 -0.033000 -0.000074 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000475 0.081191 -0.016287 -0.009495 7 H -0.000006 -0.016296 -0.001576 0.000227 8 H -0.000007 -0.009496 0.000226 -0.000081 9 C -0.043479 -0.105796 0.000909 0.003247 10 H 0.002375 0.000910 0.001745 -0.000029 11 H -0.002370 0.003246 -0.000029 -0.000059 12 C 0.407759 0.439191 -0.054308 -0.044232 13 H 0.469781 -0.043481 0.002375 -0.002371 14 C -0.043481 5.342199 0.395183 0.392460 15 H 0.002375 0.395183 0.477440 -0.023481 16 H -0.002371 0.392460 -0.023481 0.468342 Mulliken atomic charges: 1 1 C -0.427200 2 H 0.217641 3 H 0.214939 4 C -0.219501 5 H 0.208753 6 C -0.427194 7 H 0.217627 8 H 0.214950 9 C -0.427220 10 H 0.217613 11 H 0.214962 12 C -0.219454 13 H 0.208741 14 C -0.427231 15 H 0.217626 16 H 0.214947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 4 C -0.010748 6 C 0.005384 9 C 0.005354 12 C -0.010713 14 C 0.005342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7152 ZZ= -36.1433 XY= 0.0049 XZ= 0.0013 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7508 XY= 0.0049 XZ= 0.0013 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0005 ZZZ= 1.4132 XYY= -0.0009 XXY= 0.0006 XXZ= -2.2478 XZZ= 0.0003 YZZ= -0.0002 YYZ= -1.4209 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1548 YYYY= -307.7819 ZZZZ= -89.1416 XXXY= 0.0341 XXXZ= 0.0086 YYYX= 0.0100 YYYZ= -0.0001 ZZZX= 0.0033 ZZZY= -0.0001 XXYY= -116.4685 XXZZ= -75.9947 YYZZ= -68.2317 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0036 N-N= 2.288337278918D+02 E-N=-9.960128837627D+02 KE= 2.312133741710D+02 1|1|UNPC-CHWS-149|FTS|RHF|3-21G|C6H10|PM1510|03-Dec-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,1.3070048079,0.346746626,0.0245091912|H,1.2112032858,-0.72289782 52,-0.002742635|H,0.3981937455,0.8728607781,0.249531034|C,2.5220677871 ,0.8984376869,0.3817900876|H,2.5413603844,1.9499285457,0.6112649705|C, 3.7192166352,0.2986702921,0.0418217215|H,3.7726001399,-0.773958013,0.0 154480406|H,4.6449814992,0.7880661263,0.2801775222|C,1.3246167817,0.45 15634015,-2.1127433176|H,1.2295668651,-0.615525346,-2.1922350212|H,0.4 190365123,0.997740527,-2.2997654541|C,2.544796878,1.0349167518,-2.3942 646661|H,2.5667240631,2.1038386639,-2.5188355594|C,3.7369045873,0.4041 130807,-2.0953400079|H,3.7911194955,-0.6658947162,-2.1740048191|H,4.66 58234622,0.9143079604,-2.2691043773||Version=EM64W-G09RevC.01|State=1- A|HF=-231.6028025|RMSD=9.903e-009|RMSF=1.205e-005|Dipole=-0.001227,-0. 0622319,-0.003037|Quadrupole=2.3628334,2.029625,-4.3924584,-0.0088575, 0.0548972,0.3174293|PG=C01 [X(C6H10)]||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 15:41:52 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\pm1510\Computational lab\Bearpark_Mod3\retry_boat_ts.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3070048079,0.346746626,0.0245091912 H,0,1.2112032858,-0.7228978252,-0.002742635 H,0,0.3981937455,0.8728607781,0.249531034 C,0,2.5220677871,0.8984376869,0.3817900876 H,0,2.5413603844,1.9499285457,0.6112649705 C,0,3.7192166352,0.2986702921,0.0418217215 H,0,3.7726001399,-0.773958013,0.0154480406 H,0,4.6449814992,0.7880661263,0.2801775222 C,0,1.3246167817,0.4515634015,-2.1127433176 H,0,1.2295668651,-0.615525346,-2.1922350212 H,0,0.4190365123,0.997740527,-2.2997654541 C,0,2.544796878,1.0349167518,-2.3942646661 H,0,2.5667240631,2.1038386639,-2.5188355594 C,0,3.7369045873,0.4041130807,-2.0953400079 H,0,3.7911194955,-0.6658947162,-2.1740048191 H,0,4.6658234622,0.9143079604,-2.2691043773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1399 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4178 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5719 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.8029 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4175 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.5722 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(4,9) 2.8029 calculate D2E/DX2 analytically ! ! R13 R(4,12) 2.7795 calculate D2E/DX2 analytically ! ! R14 R(4,13) 3.1414 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.8029 calculate D2E/DX2 analytically ! ! R16 R(5,12) 3.1417 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.8028 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.1398 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4177 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5721 calculate D2E/DX2 analytically ! ! R23 R(7,14) 2.4176 calculate D2E/DX2 analytically ! ! R24 R(8,14) 2.572 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R29 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R31 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6848 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8577 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 65.0145 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 101.4384 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 105.1861 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 119.6356 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 111.0982 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 76.8903 calculate D2E/DX2 analytically ! ! A9 A(3,1,12) 115.7371 calculate D2E/DX2 analytically ! ! A10 A(4,1,10) 115.1019 calculate D2E/DX2 analytically ! ! A11 A(4,1,11) 115.8694 calculate D2E/DX2 analytically ! ! A12 A(10,1,11) 42.3635 calculate D2E/DX2 analytically ! ! A13 A(10,1,12) 47.2089 calculate D2E/DX2 analytically ! ! A14 A(11,1,12) 46.4052 calculate D2E/DX2 analytically ! ! A15 A(1,4,5) 117.4524 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 121.6801 calculate D2E/DX2 analytically ! ! A17 A(1,4,13) 85.8101 calculate D2E/DX2 analytically ! ! A18 A(1,4,14) 94.7161 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 117.4536 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 110.6788 calculate D2E/DX2 analytically ! ! A21 A(5,4,13) 79.7328 calculate D2E/DX2 analytically ! ! A22 A(5,4,14) 110.6657 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 94.7025 calculate D2E/DX2 analytically ! ! A24 A(6,4,13) 85.8161 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 41.0174 calculate D2E/DX2 analytically ! ! A26 A(9,4,14) 50.9875 calculate D2E/DX2 analytically ! ! A27 A(13,4,14) 41.0173 calculate D2E/DX2 analytically ! ! A28 A(4,6,7) 118.8545 calculate D2E/DX2 analytically ! ! A29 A(4,6,8) 119.6398 calculate D2E/DX2 analytically ! ! A30 A(4,6,15) 115.1202 calculate D2E/DX2 analytically ! ! A31 A(4,6,16) 115.8566 calculate D2E/DX2 analytically ! ! A32 A(7,6,8) 114.6838 calculate D2E/DX2 analytically ! ! A33 A(7,6,12) 105.1745 calculate D2E/DX2 analytically ! ! A34 A(7,6,15) 65.019 calculate D2E/DX2 analytically ! ! A35 A(7,6,16) 101.4576 calculate D2E/DX2 analytically ! ! A36 A(8,6,12) 115.747 calculate D2E/DX2 analytically ! ! A37 A(8,6,15) 111.0741 calculate D2E/DX2 analytically ! ! A38 A(8,6,16) 76.8843 calculate D2E/DX2 analytically ! ! A39 A(12,6,15) 47.2102 calculate D2E/DX2 analytically ! ! A40 A(12,6,16) 46.4035 calculate D2E/DX2 analytically ! ! A41 A(15,6,16) 42.3626 calculate D2E/DX2 analytically ! ! A42 A(2,9,3) 42.3621 calculate D2E/DX2 analytically ! ! A43 A(2,9,4) 47.2126 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 65.0303 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 111.0699 calculate D2E/DX2 analytically ! ! A46 A(2,9,12) 115.116 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 46.4018 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 101.4661 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 76.8753 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 115.8564 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 105.1902 calculate D2E/DX2 analytically ! ! A52 A(4,9,11) 115.7308 calculate D2E/DX2 analytically ! ! A53 A(10,9,11) 114.6883 calculate D2E/DX2 analytically ! ! A54 A(10,9,12) 118.8508 calculate D2E/DX2 analytically ! ! A55 A(11,9,12) 119.6397 calculate D2E/DX2 analytically ! ! A56 A(1,12,5) 41.0163 calculate D2E/DX2 analytically ! ! A57 A(1,12,6) 50.9871 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 110.6518 calculate D2E/DX2 analytically ! ! A59 A(1,12,14) 94.7175 calculate D2E/DX2 analytically ! ! A60 A(5,12,6) 41.0173 calculate D2E/DX2 analytically ! ! A61 A(5,12,9) 85.8175 calculate D2E/DX2 analytically ! ! A62 A(5,12,13) 79.7182 calculate D2E/DX2 analytically ! ! A63 A(5,12,14) 85.8096 calculate D2E/DX2 analytically ! ! A64 A(6,12,9) 94.7065 calculate D2E/DX2 analytically ! ! A65 A(6,12,13) 110.6656 calculate D2E/DX2 analytically ! ! A66 A(9,12,13) 117.4471 calculate D2E/DX2 analytically ! ! A67 A(9,12,14) 121.6875 calculate D2E/DX2 analytically ! ! A68 A(13,12,14) 117.4469 calculate D2E/DX2 analytically ! ! A69 A(4,14,7) 47.2121 calculate D2E/DX2 analytically ! ! A70 A(4,14,8) 46.4046 calculate D2E/DX2 analytically ! ! A71 A(4,14,15) 105.2036 calculate D2E/DX2 analytically ! ! A72 A(4,14,16) 115.7277 calculate D2E/DX2 analytically ! ! A73 A(7,14,8) 42.3636 calculate D2E/DX2 analytically ! ! A74 A(7,14,12) 115.099 calculate D2E/DX2 analytically ! ! A75 A(7,14,15) 65.0278 calculate D2E/DX2 analytically ! ! A76 A(7,14,16) 111.0998 calculate D2E/DX2 analytically ! ! A77 A(8,14,12) 115.8721 calculate D2E/DX2 analytically ! ! A78 A(8,14,15) 101.4496 calculate D2E/DX2 analytically ! ! A79 A(8,14,16) 76.8876 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.8502 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 119.6346 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 114.6881 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -166.9563 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.4352 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 116.8979 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,14) 76.818 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -17.4024 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -176.0109 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) -93.5482 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,14) -133.6281 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) 118.9709 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) -39.6375 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) 42.8252 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,14) 2.7453 calculate D2E/DX2 analytically ! ! D13 D(11,1,4,5) 71.7871 calculate D2E/DX2 analytically ! ! D14 D(11,1,4,6) -86.8214 calculate D2E/DX2 analytically ! ! D15 D(11,1,4,13) -4.3587 calculate D2E/DX2 analytically ! ! D16 D(11,1,4,14) -44.4386 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,5) -143.9102 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,6) -87.1539 calculate D2E/DX2 analytically ! ! D19 D(2,1,12,13) 172.4745 calculate D2E/DX2 analytically ! ! D20 D(2,1,12,14) -65.8333 calculate D2E/DX2 analytically ! ! D21 D(3,1,12,5) 88.4103 calculate D2E/DX2 analytically ! ! D22 D(3,1,12,6) 145.1666 calculate D2E/DX2 analytically ! ! D23 D(3,1,12,13) 44.795 calculate D2E/DX2 analytically ! ! D24 D(3,1,12,14) 166.4872 calculate D2E/DX2 analytically ! ! D25 D(10,1,12,5) -175.9488 calculate D2E/DX2 analytically ! ! D26 D(10,1,12,6) -119.1925 calculate D2E/DX2 analytically ! ! D27 D(10,1,12,13) 140.4358 calculate D2E/DX2 analytically ! ! D28 D(10,1,12,14) -97.8719 calculate D2E/DX2 analytically ! ! D29 D(11,1,12,5) 124.6401 calculate D2E/DX2 analytically ! ! D30 D(11,1,12,6) -178.6036 calculate D2E/DX2 analytically ! ! D31 D(11,1,12,13) 81.0248 calculate D2E/DX2 analytically ! ! D32 D(11,1,12,14) -157.283 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,7) -34.422 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,8) 176.0244 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,15) 39.6631 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,16) 86.8476 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,7) 166.9698 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,8) 17.4162 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,15) -118.9452 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,16) -71.7607 calculate D2E/DX2 analytically ! ! D41 D(9,4,6,7) -76.7971 calculate D2E/DX2 analytically ! ! D42 D(9,4,6,8) 133.6493 calculate D2E/DX2 analytically ! ! D43 D(9,4,6,15) -2.7121 calculate D2E/DX2 analytically ! ! D44 D(9,4,6,16) 44.4724 calculate D2E/DX2 analytically ! ! D45 D(13,4,6,7) -116.8813 calculate D2E/DX2 analytically ! ! D46 D(13,4,6,8) 93.565 calculate D2E/DX2 analytically ! ! D47 D(13,4,6,15) -42.7963 calculate D2E/DX2 analytically ! ! D48 D(13,4,6,16) 4.3882 calculate D2E/DX2 analytically ! ! D49 D(5,4,9,2) -140.4236 calculate D2E/DX2 analytically ! ! D50 D(5,4,9,3) -81.0151 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) -172.4988 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -44.8159 calculate D2E/DX2 analytically ! ! D53 D(6,4,9,2) 97.8752 calculate D2E/DX2 analytically ! ! D54 D(6,4,9,3) 157.2837 calculate D2E/DX2 analytically ! ! D55 D(6,4,9,10) 65.7999 calculate D2E/DX2 analytically ! ! D56 D(6,4,9,11) -166.5172 calculate D2E/DX2 analytically ! ! D57 D(13,4,9,2) 175.9806 calculate D2E/DX2 analytically ! ! D58 D(13,4,9,3) -124.6109 calculate D2E/DX2 analytically ! ! D59 D(13,4,9,10) 143.9053 calculate D2E/DX2 analytically ! ! D60 D(13,4,9,11) -88.4118 calculate D2E/DX2 analytically ! ! D61 D(14,4,9,2) 119.2248 calculate D2E/DX2 analytically ! ! D62 D(14,4,9,3) 178.6334 calculate D2E/DX2 analytically ! ! D63 D(14,4,9,10) 87.1496 calculate D2E/DX2 analytically ! ! D64 D(14,4,9,11) -145.1675 calculate D2E/DX2 analytically ! ! D65 D(1,4,14,7) -97.8617 calculate D2E/DX2 analytically ! ! D66 D(1,4,14,8) -157.2714 calculate D2E/DX2 analytically ! ! D67 D(1,4,14,15) -65.8228 calculate D2E/DX2 analytically ! ! D68 D(1,4,14,16) 166.4857 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,7) 140.436 calculate D2E/DX2 analytically ! ! D70 D(5,4,14,8) 81.0262 calculate D2E/DX2 analytically ! ! D71 D(5,4,14,15) 172.4749 calculate D2E/DX2 analytically ! ! D72 D(5,4,14,16) 44.7834 calculate D2E/DX2 analytically ! ! D73 D(9,4,14,7) -119.1855 calculate D2E/DX2 analytically ! ! D74 D(9,4,14,8) -178.5952 calculate D2E/DX2 analytically ! ! D75 D(9,4,14,15) -87.1466 calculate D2E/DX2 analytically ! ! D76 D(9,4,14,16) 145.1619 calculate D2E/DX2 analytically ! ! D77 D(13,4,14,7) -175.9415 calculate D2E/DX2 analytically ! ! D78 D(13,4,14,8) 124.6488 calculate D2E/DX2 analytically ! ! D79 D(13,4,14,15) -143.9026 calculate D2E/DX2 analytically ! ! D80 D(13,4,14,16) 88.4059 calculate D2E/DX2 analytically ! ! D81 D(7,6,12,1) 87.1538 calculate D2E/DX2 analytically ! ! D82 D(7,6,12,5) 143.9083 calculate D2E/DX2 analytically ! ! D83 D(7,6,12,9) 65.8055 calculate D2E/DX2 analytically ! ! D84 D(7,6,12,13) -172.5029 calculate D2E/DX2 analytically ! ! D85 D(8,6,12,1) -145.1705 calculate D2E/DX2 analytically ! ! D86 D(8,6,12,5) -88.416 calculate D2E/DX2 analytically ! ! D87 D(8,6,12,9) -166.5187 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,13) -44.8272 calculate D2E/DX2 analytically ! ! D89 D(15,6,12,1) 119.2311 calculate D2E/DX2 analytically ! ! D90 D(15,6,12,5) 175.9856 calculate D2E/DX2 analytically ! ! D91 D(15,6,12,9) 97.8828 calculate D2E/DX2 analytically ! ! D92 D(15,6,12,13) -140.4256 calculate D2E/DX2 analytically ! ! D93 D(16,6,12,1) 178.6408 calculate D2E/DX2 analytically ! ! D94 D(16,6,12,5) -124.6047 calculate D2E/DX2 analytically ! ! D95 D(16,6,12,9) 157.2926 calculate D2E/DX2 analytically ! ! D96 D(16,6,12,13) -81.0158 calculate D2E/DX2 analytically ! ! D97 D(2,9,12,5) -42.8018 calculate D2E/DX2 analytically ! ! D98 D(2,9,12,6) -2.7183 calculate D2E/DX2 analytically ! ! D99 D(2,9,12,13) -118.936 calculate D2E/DX2 analytically ! ! D100 D(2,9,12,14) 39.6567 calculate D2E/DX2 analytically ! ! D101 D(3,9,12,5) 4.3811 calculate D2E/DX2 analytically ! ! D102 D(3,9,12,6) 44.4647 calculate D2E/DX2 analytically ! ! D103 D(3,9,12,13) -71.7531 calculate D2E/DX2 analytically ! ! D104 D(3,9,12,14) 86.8396 calculate D2E/DX2 analytically ! ! D105 D(10,9,12,5) -116.8972 calculate D2E/DX2 analytically ! ! D106 D(10,9,12,6) -76.8137 calculate D2E/DX2 analytically ! ! D107 D(10,9,12,13) 166.9686 calculate D2E/DX2 analytically ! ! D108 D(10,9,12,14) -34.4387 calculate D2E/DX2 analytically ! ! D109 D(11,9,12,5) 93.5466 calculate D2E/DX2 analytically ! ! D110 D(11,9,12,6) 133.6302 calculate D2E/DX2 analytically ! ! D111 D(11,9,12,13) 17.4125 calculate D2E/DX2 analytically ! ! D112 D(11,9,12,14) 176.0051 calculate D2E/DX2 analytically ! ! D113 D(1,12,14,7) 2.754 calculate D2E/DX2 analytically ! ! D114 D(1,12,14,8) -44.4298 calculate D2E/DX2 analytically ! ! D115 D(1,12,14,15) 76.8389 calculate D2E/DX2 analytically ! ! D116 D(1,12,14,16) -133.6169 calculate D2E/DX2 analytically ! ! D117 D(5,12,14,7) 42.8325 calculate D2E/DX2 analytically ! ! D118 D(5,12,14,8) -4.3513 calculate D2E/DX2 analytically ! ! D119 D(5,12,14,15) 116.9173 calculate D2E/DX2 analytically ! ! D120 D(5,12,14,16) -93.5385 calculate D2E/DX2 analytically ! ! D121 D(9,12,14,7) -39.6304 calculate D2E/DX2 analytically ! ! D122 D(9,12,14,8) -86.8142 calculate D2E/DX2 analytically ! ! D123 D(9,12,14,15) 34.4544 calculate D2E/DX2 analytically ! ! D124 D(9,12,14,16) -176.0014 calculate D2E/DX2 analytically ! ! D125 D(13,12,14,7) 118.9623 calculate D2E/DX2 analytically ! ! D126 D(13,12,14,8) 71.7785 calculate D2E/DX2 analytically ! ! D127 D(13,12,14,15) -166.9529 calculate D2E/DX2 analytically ! ! D128 D(13,12,14,16) -17.4087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307005 0.346747 0.024509 2 1 0 1.211203 -0.722898 -0.002743 3 1 0 0.398194 0.872861 0.249531 4 6 0 2.522068 0.898438 0.381790 5 1 0 2.541360 1.949929 0.611265 6 6 0 3.719217 0.298670 0.041822 7 1 0 3.772600 -0.773958 0.015448 8 1 0 4.644981 0.788066 0.280178 9 6 0 1.324617 0.451563 -2.112743 10 1 0 1.229567 -0.615525 -2.192235 11 1 0 0.419037 0.997741 -2.299765 12 6 0 2.544797 1.034917 -2.394265 13 1 0 2.566724 2.103839 -2.518836 14 6 0 3.736905 0.404113 -2.095340 15 1 0 3.791119 -0.665895 -2.174005 16 1 0 4.665823 0.914308 -2.269104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074272 0.000000 3 H 1.073950 1.808611 0.000000 4 C 1.381445 2.120132 2.128142 0.000000 5 H 2.106682 3.048003 2.425714 1.076413 0.000000 6 C 2.412753 2.708453 3.376689 1.381472 2.106719 7 H 2.708361 2.561970 3.762104 2.120129 3.048033 8 H 3.376717 3.762165 4.247745 2.128208 2.425853 9 C 2.139894 2.417504 2.572176 2.802906 3.338530 10 H 2.417834 2.192200 2.978036 3.253959 4.020195 11 H 2.571874 2.977321 2.552438 3.409302 3.726261 12 C 2.802887 3.253884 3.409373 2.779501 3.141730 13 H 3.338093 4.019776 3.725813 3.141435 3.133985 14 C 3.225130 3.468182 4.106718 2.802920 3.338350 15 H 3.468390 3.372476 4.444462 3.254184 4.020219 16 H 4.106635 4.444237 4.955593 3.409279 3.725907 6 7 8 9 10 6 C 0.000000 7 H 1.074280 0.000000 8 H 1.073947 1.808605 0.000000 9 C 3.224847 3.467524 4.106595 0.000000 10 H 3.467725 3.371347 4.443867 1.074259 0.000000 11 H 4.106448 4.443593 4.955672 1.073947 1.808632 12 C 2.802827 3.253651 3.409450 1.381447 2.120048 13 H 3.338239 4.019757 3.726243 2.106598 3.047884 14 C 2.139834 2.417551 2.571985 2.412817 2.708467 15 H 2.417735 2.192196 2.977599 2.708524 2.562113 16 H 2.572052 2.977796 2.552491 3.376721 3.762201 11 12 13 14 15 11 H 0.000000 12 C 2.128185 0.000000 13 H 2.425697 1.076379 0.000000 14 C 3.376749 1.381445 2.106594 0.000000 15 H 3.762239 2.120046 3.047864 1.074264 0.000000 16 H 4.247717 2.128137 2.425607 1.073957 1.808644 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 -1.070583 -1.205895 0.178229 2 1 0 -1.096706 -1.280681 1.249576 3 1 0 -1.277401 -2.123191 -0.340581 4 6 0 -1.389773 0.000717 -0.413882 5 1 0 -1.567178 0.000934 -1.475574 6 6 0 -1.069260 1.206857 0.178539 7 1 0 -1.095109 1.281289 1.249926 8 1 0 -1.275247 2.124553 -0.339888 9 6 0 1.069310 -1.206885 0.178477 10 1 0 1.095495 -1.281373 1.249830 11 1 0 1.275037 -2.124533 -0.340137 12 6 0 1.389727 -0.000721 -0.413890 13 1 0 1.566806 -0.000953 -1.475604 14 6 0 1.070574 1.205932 0.178156 15 1 0 1.097087 1.280739 1.249485 16 1 0 1.277244 2.123183 -0.340805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348928 3.7590066 2.3802825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8337278918 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\pm1510\Computational lab\Bearpark_Mod3\retry_boat_ts.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) = -231.602802469 A.U. after 1 cycles Convg = 0.3953D-08 -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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.22D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.27D-13 3.05D-07. 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= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-03 2.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.38D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 3.58D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.10D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16954 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03909 -0.94468 -0.87853 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66472 -0.62738 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47660 -0.31351 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17070 0.26438 0.28740 0.30576 Alpha virt. eigenvalues -- 0.31835 0.34070 0.35698 0.37638 0.38689 Alpha virt. eigenvalues -- 0.38923 0.42534 0.43029 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59315 0.63305 0.84105 0.87178 0.96816 Alpha virt. eigenvalues -- 0.96902 0.98631 1.00489 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12985 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25691 1.25783 1.31744 1.32584 1.32649 Alpha virt. eigenvalues -- 1.36833 1.37294 1.37356 1.40829 1.41336 Alpha virt. eigenvalues -- 1.43860 1.46676 1.47393 1.61230 1.78592 Alpha virt. eigenvalues -- 1.84861 1.86663 1.97393 2.11068 2.63472 Alpha virt. eigenvalues -- 2.69575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342159 0.395189 0.392459 0.439233 -0.043466 -0.105813 2 H 0.395189 0.477415 -0.023485 -0.054291 0.002373 0.000909 3 H 0.392459 -0.023485 0.468348 -0.044234 -0.002370 0.003247 4 C 0.439233 -0.054291 -0.044234 5.282011 0.407755 0.439216 5 H -0.043466 0.002373 -0.002370 0.407755 0.469739 -0.043460 6 C -0.105813 0.000909 0.003247 0.439216 -0.043460 5.342145 7 H 0.000910 0.001744 -0.000029 -0.054297 0.002373 0.395188 8 H 0.003247 -0.000029 -0.000059 -0.044223 -0.002369 0.392453 9 C 0.081143 -0.016293 -0.009488 -0.033005 0.000475 -0.020016 10 H -0.016283 -0.001576 0.000227 -0.000075 -0.000006 0.000333 11 H -0.009499 0.000226 -0.000081 0.000417 -0.000007 0.000120 12 C -0.033000 -0.000076 0.000417 -0.086057 -0.000294 -0.033012 13 H 0.000474 -0.000006 -0.000007 -0.000293 0.000041 0.000475 14 C -0.020006 0.000332 0.000120 -0.033000 0.000474 0.081191 15 H 0.000332 -0.000069 -0.000004 -0.000074 -0.000006 -0.016287 16 H 0.000120 -0.000004 -0.000001 0.000417 -0.000007 -0.009495 7 8 9 10 11 12 1 C 0.000910 0.003247 0.081143 -0.016283 -0.009499 -0.033000 2 H 0.001744 -0.000029 -0.016293 -0.001576 0.000226 -0.000076 3 H -0.000029 -0.000059 -0.009488 0.000227 -0.000081 0.000417 4 C -0.054297 -0.044223 -0.033005 -0.000075 0.000417 -0.086057 5 H 0.002373 -0.002369 0.000475 -0.000006 -0.000007 -0.000294 6 C 0.395188 0.392453 -0.020016 0.000333 0.000120 -0.033012 7 H 0.477436 -0.023485 0.000333 -0.000069 -0.000004 -0.000076 8 H -0.023485 0.468339 0.000120 -0.000004 -0.000001 0.000417 9 C 0.000333 0.000120 5.342179 0.395186 0.392456 0.439247 10 H -0.000069 -0.000004 0.395186 0.477446 -0.023482 -0.054310 11 H -0.000004 -0.000001 0.392456 -0.023482 0.468327 -0.044224 12 C -0.000076 0.000417 0.439247 -0.054310 -0.044224 5.282012 13 H -0.000006 -0.000007 -0.043479 0.002375 -0.002370 0.407759 14 C -0.016296 -0.009496 -0.105796 0.000910 0.003246 0.439191 15 H -0.001576 0.000226 0.000909 0.001745 -0.000029 -0.054308 16 H 0.000227 -0.000081 0.003247 -0.000029 -0.000059 -0.044232 13 14 15 16 1 C 0.000474 -0.020006 0.000332 0.000120 2 H -0.000006 0.000332 -0.000069 -0.000004 3 H -0.000007 0.000120 -0.000004 -0.000001 4 C -0.000293 -0.033000 -0.000074 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000475 0.081191 -0.016287 -0.009495 7 H -0.000006 -0.016296 -0.001576 0.000227 8 H -0.000007 -0.009496 0.000226 -0.000081 9 C -0.043479 -0.105796 0.000909 0.003247 10 H 0.002375 0.000910 0.001745 -0.000029 11 H -0.002370 0.003246 -0.000029 -0.000059 12 C 0.407759 0.439191 -0.054308 -0.044232 13 H 0.469781 -0.043481 0.002375 -0.002371 14 C -0.043481 5.342199 0.395183 0.392460 15 H 0.002375 0.395183 0.477440 -0.023481 16 H -0.002371 0.392460 -0.023481 0.468342 Mulliken atomic charges: 1 1 C -0.427200 2 H 0.217641 3 H 0.214939 4 C -0.219501 5 H 0.208753 6 C -0.427194 7 H 0.217627 8 H 0.214950 9 C -0.427220 10 H 0.217613 11 H 0.214962 12 C -0.219454 13 H 0.208741 14 C -0.427231 15 H 0.217626 16 H 0.214947 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005380 4 C -0.010748 6 C 0.005384 9 C 0.005354 12 C -0.010713 14 C 0.005342 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064408 2 H 0.003701 3 H 0.004922 4 C -0.168944 5 H 0.022901 6 C 0.064414 7 H 0.003682 8 H 0.004936 9 C 0.064394 10 H 0.003678 11 H 0.004952 12 C -0.168949 13 H 0.022879 14 C 0.064438 15 H 0.003676 16 H 0.004912 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073031 2 H 0.000000 3 H 0.000000 4 C -0.146044 5 H 0.000000 6 C 0.073032 7 H 0.000000 8 H 0.000000 9 C 0.073025 10 H 0.000000 11 H 0.000000 12 C -0.146069 13 H 0.000000 14 C 0.073026 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8237 YY= -35.7152 ZZ= -36.1433 XY= 0.0049 XZ= 0.0013 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9297 YY= 3.1789 ZZ= 2.7508 XY= 0.0049 XZ= 0.0013 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0005 ZZZ= 1.4132 XYY= -0.0009 XXY= 0.0006 XXZ= -2.2478 XZZ= 0.0003 YZZ= -0.0002 YYZ= -1.4209 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1548 YYYY= -307.7819 ZZZZ= -89.1416 XXXY= 0.0341 XXXZ= 0.0086 YYYX= 0.0100 YYYZ= -0.0001 ZZZX= 0.0033 ZZZY= -0.0001 XXYY= -116.4685 XXZZ= -75.9947 YYZZ= -68.2317 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 0.0036 N-N= 2.288337278918D+02 E-N=-9.960128827561D+02 KE= 2.312133738287D+02 Exact polarizability: 63.742 0.008 74.236 0.003 -0.001 50.337 Approx polarizability: 59.556 0.010 74.156 0.003 -0.001 47.598 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 --- -840.0144 -1.1127 0.0002 0.0006 0.0008 2.6699 Low frequencies --- 5.0428 155.3777 382.0710 ****** 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 -- -840.0144 155.3777 382.0710 Red. masses -- 8.4543 2.2250 5.3930 Frc consts -- 3.5148 0.0316 0.4638 IR Inten -- 1.6219 0.0000 0.0609 Raman Activ -- 27.0075 0.1939 42.0421 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 3 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 4 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.28 -0.01 0.00 7 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 9 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.28 0.01 0.00 10 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 12 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2474 441.9362 459.3305 Red. masses -- 4.5465 2.1415 2.1544 Frc consts -- 0.4185 0.2464 0.2678 IR Inten -- 0.0000 12.2503 0.0043 Raman Activ -- 21.0781 18.1619 1.7812 Depolar (P) -- 0.7500 0.7500 0.1189 Depolar (U) -- 0.8571 0.8571 0.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 1 0.22 0.16 -0.04 -0.23 0.06 0.09 -0.18 0.21 0.06 3 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 4 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 5 1 0.00 0.17 0.00 0.53 0.00 -0.07 0.47 0.00 -0.17 6 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 7 1 -0.22 0.17 0.04 -0.23 -0.06 0.09 -0.18 -0.21 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 9 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.04 0.05 10 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 11 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.13 12 6 0.00 -0.14 0.00 0.16 0.00 0.01 -0.14 0.00 -0.12 13 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 14 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.04 0.05 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.13 7 8 9 A A A Frequencies -- 459.8433 494.2873 858.5703 Red. masses -- 1.7181 1.8147 1.4367 Frc consts -- 0.2140 0.2612 0.6240 IR Inten -- 2.7470 0.0413 0.1262 Raman Activ -- 0.6541 8.2032 5.1421 Depolar (P) -- 0.7499 0.1993 0.7300 Depolar (U) -- 0.8571 0.3324 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 3 1 0.03 0.04 -0.27 -0.01 -0.03 0.25 -0.38 -0.03 0.13 4 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.13 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.02 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 7 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 8 1 0.03 -0.04 -0.27 -0.01 0.03 0.25 -0.38 0.03 0.13 9 6 -0.01 0.09 0.03 -0.05 0.08 0.02 0.00 -0.03 -0.01 10 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 11 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 12 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 14 6 -0.01 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.03 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.5378 872.1587 886.1764 Red. masses -- 1.2603 1.4577 1.0882 Frc consts -- 0.5563 0.6533 0.5035 IR Inten -- 15.9169 71.8640 7.3950 Raman Activ -- 1.1346 6.2493 0.6251 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.03 0.03 0.02 -0.01 0.02 0.03 2 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.02 3 1 -0.29 0.06 -0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.06 0.00 0.39 0.00 -0.09 0.00 -0.09 0.00 6 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 0.01 0.02 -0.03 7 1 0.37 -0.12 -0.03 -0.12 0.02 0.02 0.18 -0.18 -0.02 8 1 0.29 0.06 0.04 0.38 0.01 -0.04 -0.37 0.07 0.20 9 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 10 1 0.37 -0.12 0.03 -0.12 0.02 -0.02 0.18 -0.18 0.02 11 1 0.29 0.06 -0.04 0.38 0.01 0.04 -0.37 0.07 -0.20 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 14 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 15 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 -0.18 -0.18 -0.01 16 1 -0.29 0.06 0.04 0.38 -0.01 0.04 0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.3501 1085.3328 1105.8702 Red. masses -- 1.2295 1.0423 1.8286 Frc consts -- 0.6977 0.7234 1.3176 IR Inten -- 0.0000 0.0000 2.6484 Raman Activ -- 0.7790 3.8320 7.1642 Depolar (P) -- 0.7500 0.7500 0.0474 Depolar (U) -- 0.8571 0.8571 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 2 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 3 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 6 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 7 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 8 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 9 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 10 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 11 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 15 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3948 1131.1611 1160.7790 Red. masses -- 1.0766 1.9135 1.2596 Frc consts -- 0.7948 1.4425 0.9999 IR Inten -- 0.2040 26.4280 0.1536 Raman Activ -- 0.0001 0.1131 19.2938 Depolar (P) -- 0.7415 0.7500 0.3204 Depolar (U) -- 0.8515 0.8571 0.4853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 2 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 3 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 4 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 7 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 8 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 9 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 10 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 11 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 14 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 15 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.6450 1188.2961 1198.2715 Red. masses -- 1.2210 1.2185 1.2364 Frc consts -- 0.9725 1.0138 1.0460 IR Inten -- 31.5373 0.0000 0.0000 Raman Activ -- 2.9761 5.4037 6.9393 Depolar (P) -- 0.7500 0.1492 0.7500 Depolar (U) -- 0.8571 0.2597 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 2 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 3 1 0.35 -0.07 -0.02 0.03 -0.05 0.02 -0.33 0.05 0.04 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 8 1 0.35 0.07 -0.02 0.03 0.05 0.02 0.33 0.05 -0.04 9 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 10 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 11 1 0.35 0.07 0.02 -0.03 -0.05 0.02 -0.33 -0.05 -0.04 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 15 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 16 1 0.35 -0.07 0.02 -0.03 0.05 0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.5893 1396.5807 1403.1181 Red. masses -- 1.2706 1.4488 2.0926 Frc consts -- 1.1116 1.6649 2.4273 IR Inten -- 20.3809 3.5432 2.1038 Raman Activ -- 3.2436 7.0440 2.6168 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 3 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 8 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 9 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 10 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 11 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 15 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6833 1423.6208 1583.0525 Red. masses -- 1.8754 1.3469 1.3351 Frc consts -- 2.2208 1.6083 1.9713 IR Inten -- 0.1060 0.0000 10.4134 Raman Activ -- 9.9333 8.8543 0.0174 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 3 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 10 1 0.20 0.39 -0.06 0.03 0.19 -0.05 0.01 -0.15 -0.03 11 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 12 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 15 1 0.20 -0.39 -0.06 -0.03 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7874 1671.4633 1687.1102 Red. masses -- 1.1983 1.2690 1.5067 Frc consts -- 1.8069 2.0889 2.5267 IR Inten -- 0.0000 0.5779 0.0582 Raman Activ -- 9.3285 3.5422 23.4305 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 2 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.33 -0.05 3 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.07 0.26 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.08 0.02 7 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.34 0.05 8 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.28 9 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.07 -0.02 10 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 11 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 14 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.08 0.02 15 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.34 0.05 16 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 31 32 33 A A A Frequencies -- 1687.1825 1747.5861 3301.7893 Red. masses -- 1.2401 2.8543 1.0710 Frc consts -- 2.0799 5.1360 6.8794 IR Inten -- 8.4630 0.0000 0.4243 Raman Activ -- 10.5375 22.1966 20.7140 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 2 1 0.07 0.33 0.06 -0.02 -0.30 -0.08 0.00 -0.01 0.18 3 1 -0.01 0.16 -0.33 -0.01 0.00 0.20 -0.05 -0.21 -0.13 4 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.05 5 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.10 0.00 0.55 6 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 0.06 -0.31 0.06 0.01 -0.30 0.07 0.00 0.01 0.19 8 1 -0.01 -0.15 -0.33 0.01 0.00 -0.20 -0.05 0.22 -0.13 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 10 1 -0.07 0.33 0.06 -0.01 0.30 0.08 0.00 0.01 -0.18 11 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 -0.04 0.21 0.12 12 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 13 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.52 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.06 -0.31 0.06 0.02 0.30 -0.08 0.00 -0.01 -0.19 16 1 0.01 -0.15 -0.33 0.01 0.00 0.20 -0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.6515 3307.0717 3308.7409 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8055 6.9692 6.9362 IR Inten -- 0.0012 27.4411 31.0671 Raman Activ -- 26.9636 77.5102 2.3078 Depolar (P) -- 0.7500 0.6999 0.7496 Depolar (U) -- 0.8571 0.8235 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.00 0.02 -0.39 0.00 0.00 0.04 0.00 0.02 -0.36 3 1 0.05 0.26 0.16 -0.03 -0.14 -0.08 0.04 0.18 0.11 4 6 0.00 0.00 0.00 -0.01 0.00 -0.06 -0.01 0.00 -0.03 5 1 0.00 0.00 -0.01 0.11 0.00 0.65 0.06 0.00 0.38 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.04 0.00 -0.02 -0.35 8 1 -0.05 0.26 -0.15 -0.03 0.14 -0.08 0.03 -0.18 0.10 9 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.00 -0.02 0.39 0.00 0.00 0.08 0.00 -0.02 0.35 11 1 0.05 -0.26 -0.16 0.04 -0.16 -0.10 0.03 -0.16 -0.10 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 0.01 -0.11 0.00 0.63 0.07 0.00 -0.44 14 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 -0.02 -0.39 0.00 0.00 0.08 0.00 0.02 0.34 16 1 -0.05 -0.26 0.15 0.04 0.16 -0.10 0.03 0.16 -0.09 37 38 39 A A A Frequencies -- 3317.2959 3324.4213 3379.5887 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8448 6.9307 7.5036 IR Inten -- 30.9256 1.1299 0.0002 Raman Activ -- 0.2714 361.7594 23.5273 Depolar (P) -- 0.7315 0.0785 0.7500 Depolar (U) -- 0.8450 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 0.03 0.04 2 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 3 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.22 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 7 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 0.03 0.31 8 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 9 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 11 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.36 0.00 -0.03 -0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.6866 3396.6279 3403.4508 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5201 7.5721 7.6020 IR Inten -- 1.5828 12.5728 40.0930 Raman Activ -- 36.0547 92.0874 97.8271 Depolar (P) -- 0.7500 0.7500 0.6032 Depolar (U) -- 0.8571 0.8571 0.7525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 2 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 3 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 8 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 9 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.96778 480.11121 758.20463 X 1.00000 0.00024 0.00001 Y -0.00024 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18040 0.11424 Rotational constants (GHZ): 4.53489 3.75901 2.38028 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.7 (Joules/Mol) 95.30202 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.55 549.71 568.67 635.85 660.87 (Kelvin) 661.61 711.17 1235.29 1245.31 1254.84 1275.01 1411.94 1561.55 1591.10 1610.56 1627.49 1670.10 1672.78 1709.69 1724.04 1753.28 2009.37 2018.77 2039.73 2048.27 2277.66 2301.73 2404.86 2427.37 2427.48 2514.38 4750.53 4751.77 4758.13 4760.53 4772.84 4783.09 4862.47 4868.36 4886.98 4896.80 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.558 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.597 8.938 Vibration 1 0.620 1.897 2.605 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257513D-56 -56.589201 -130.301451 Total V=0 0.185176D+14 13.267584 30.549742 Vib (Bot) 0.646646D-69 -69.189333 -159.314327 Vib (Bot) 1 0.130295D+01 0.114927 0.264629 Vib (Bot) 2 0.472539D+00 -0.325563 -0.749635 Vib (Bot) 3 0.452512D+00 -0.344370 -0.792941 Vib (Bot) 4 0.390564D+00 -0.408308 -0.940163 Vib (Bot) 5 0.370501D+00 -0.431211 -0.992900 Vib (Bot) 6 0.369931D+00 -0.431880 -0.994440 Vib (Bot) 7 0.334187D+00 -0.476010 -1.096054 Vib (V=0) 0.465000D+01 0.667452 1.536866 Vib (V=0) 1 0.189559D+01 0.277745 0.639531 Vib (V=0) 2 0.118796D+01 0.074803 0.172240 Vib (V=0) 3 0.117436D+01 0.069803 0.160727 Vib (V=0) 4 0.113446D+01 0.054789 0.126157 Vib (V=0) 5 0.112231D+01 0.050113 0.115390 Vib (V=0) 6 0.112197D+01 0.049982 0.115088 Vib (V=0) 7 0.110140D+01 0.041945 0.096581 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136249D+06 5.134335 11.822242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005901 -0.000007379 0.000009879 2 1 0.000008451 0.000019883 0.000010421 3 1 0.000005130 -0.000005745 -0.000011595 4 6 0.000011370 -0.000010117 0.000015683 5 1 0.000002308 -0.000033441 -0.000007270 6 6 0.000006472 -0.000002922 -0.000001893 7 1 -0.000007224 0.000024235 0.000014066 8 1 -0.000007805 -0.000000651 -0.000005711 9 6 0.000002927 0.000008646 -0.000024745 10 1 -0.000005109 0.000006521 0.000008384 11 1 0.000009047 -0.000007640 -0.000006274 12 6 -0.000025107 0.000028075 -0.000000870 13 1 -0.000001464 -0.000004200 -0.000001505 14 6 0.000010036 -0.000011762 -0.000011167 15 1 0.000007198 0.000010477 0.000008866 16 1 -0.000010330 -0.000013981 0.000003732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033441 RMS 0.000012051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019830 RMS 0.000003630 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 --- -0.02753 0.00118 0.00412 0.00501 0.00648 Eigenvalues --- 0.00659 0.01028 0.01034 0.01315 0.01343 Eigenvalues --- 0.01399 0.01465 0.01554 0.01559 0.01604 Eigenvalues --- 0.01609 0.01652 0.01668 0.02173 0.02899 Eigenvalues --- 0.03747 0.03969 0.04230 0.04432 0.04482 Eigenvalues --- 0.05072 0.05510 0.07346 0.21802 0.24936 Eigenvalues --- 0.25421 0.25997 0.26016 0.26287 0.26864 Eigenvalues --- 0.26934 0.27120 0.31334 0.32001 0.32805 Eigenvalues --- 0.34599 0.38197 Eigenvectors required to have negative eigenvalues: R20 R4 R9 R22 R24 1 -0.29626 0.29625 0.19503 -0.19500 -0.19499 R6 D4 D115 D41 D106 1 0.19493 -0.12937 0.12934 -0.12932 0.12931 Angle between quadratic step and forces= 74.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013617 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R2 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R3 2.61055 -0.00001 0.00000 0.00000 0.00000 2.61055 R4 4.04381 0.00001 0.00000 0.00017 0.00017 4.04398 R5 4.56904 0.00000 0.00000 -0.00021 -0.00021 4.56883 R6 4.86014 0.00000 0.00000 0.00042 0.00042 4.86055 R7 5.29669 0.00000 0.00000 0.00017 0.00017 5.29686 R8 4.56842 0.00000 0.00000 0.00041 0.00041 4.56883 R9 4.86071 0.00000 0.00000 -0.00016 -0.00016 4.86055 R10 2.03412 -0.00002 0.00000 -0.00008 -0.00008 2.03404 R11 2.61060 -0.00001 0.00000 -0.00005 -0.00005 2.61055 R12 5.29672 0.00000 0.00000 0.00013 0.00013 5.29686 R13 5.25249 0.00000 0.00000 0.00018 0.00018 5.25268 R14 5.93645 0.00000 0.00000 0.00048 0.00048 5.93694 R15 5.29675 0.00000 0.00000 0.00011 0.00011 5.29686 R16 5.93701 -0.00001 0.00000 -0.00007 -0.00007 5.93694 R17 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R18 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R19 5.29657 0.00001 0.00000 0.00028 0.00028 5.29686 R20 4.04370 0.00000 0.00000 0.00028 0.00028 4.04398 R21 4.56886 0.00000 0.00000 -0.00002 -0.00002 4.56883 R22 4.86047 0.00000 0.00000 0.00008 0.00008 4.86055 R23 4.56851 0.00000 0.00000 0.00032 0.00032 4.56883 R24 4.86035 0.00000 0.00000 0.00020 0.00020 4.86055 R25 2.03005 0.00000 0.00000 -0.00002 -0.00002 2.03003 R26 2.02947 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R27 2.61056 -0.00001 0.00000 0.00000 0.00000 2.61055 R28 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R29 2.61055 0.00001 0.00000 0.00000 0.00000 2.61055 R30 2.03007 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R31 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 A1 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A2 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A3 1.13472 0.00000 0.00000 0.00014 0.00014 1.13485 A4 1.77043 0.00000 0.00000 0.00021 0.00021 1.77065 A5 1.83584 0.00000 0.00000 0.00000 0.00000 1.83585 A6 2.08803 0.00000 0.00000 0.00006 0.00006 2.08810 A7 1.93903 0.00000 0.00000 -0.00026 -0.00026 1.93877 A8 1.34199 0.00000 0.00000 -0.00012 -0.00012 1.34187 A9 2.01999 0.00000 0.00000 -0.00006 -0.00006 2.01994 A10 2.00891 0.00000 0.00000 0.00011 0.00011 2.00902 A11 2.02230 0.00000 0.00000 -0.00011 -0.00011 2.02220 A12 0.73938 0.00000 0.00000 -0.00005 -0.00005 0.73934 A13 0.82395 0.00000 0.00000 0.00000 0.00000 0.82395 A14 0.80992 0.00000 0.00000 -0.00005 -0.00005 0.80987 A15 2.04993 0.00000 0.00000 -0.00004 -0.00004 2.04989 A16 2.12372 0.00000 0.00000 0.00007 0.00007 2.12379 A17 1.49767 0.00000 0.00000 0.00005 0.00005 1.49772 A18 1.65311 0.00000 0.00000 -0.00010 -0.00010 1.65301 A19 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A20 1.93171 0.00000 0.00000 -0.00021 -0.00021 1.93150 A21 1.39160 0.00000 0.00000 -0.00007 -0.00007 1.39153 A22 1.93148 0.00000 0.00000 0.00002 0.00002 1.93150 A23 1.65287 0.00000 0.00000 0.00014 0.00014 1.65301 A24 1.49777 0.00000 0.00000 -0.00005 -0.00005 1.49772 A25 0.71589 0.00000 0.00000 -0.00004 -0.00004 0.71585 A26 0.88990 0.00000 0.00000 -0.00004 -0.00004 0.88986 A27 0.71589 0.00000 0.00000 -0.00004 -0.00004 0.71585 A28 2.07440 0.00000 0.00000 -0.00002 -0.00002 2.07439 A29 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A30 2.00923 0.00000 0.00000 -0.00021 -0.00021 2.00902 A31 2.02208 0.00000 0.00000 0.00012 0.00012 2.02220 A32 2.00161 0.00000 0.00000 0.00004 0.00004 2.00165 A33 1.83564 0.00000 0.00000 0.00021 0.00021 1.83585 A34 1.13479 0.00000 0.00000 0.00006 0.00006 1.13485 A35 1.77077 0.00000 0.00000 -0.00012 -0.00012 1.77065 A36 2.02017 0.00000 0.00000 -0.00023 -0.00023 2.01994 A37 1.93861 0.00000 0.00000 0.00016 0.00016 1.93877 A38 1.34188 0.00000 0.00000 -0.00002 -0.00002 1.34187 A39 0.82397 0.00000 0.00000 -0.00002 -0.00002 0.82395 A40 0.80989 0.00000 0.00000 -0.00002 -0.00002 0.80987 A41 0.73937 0.00000 0.00000 -0.00003 -0.00003 0.73934 A42 0.73936 0.00000 0.00000 -0.00002 -0.00002 0.73934 A43 0.82402 -0.00001 0.00000 -0.00007 -0.00007 0.82395 A44 1.13499 0.00000 0.00000 -0.00014 -0.00014 1.13485 A45 1.93854 0.00000 0.00000 0.00023 0.00023 1.93877 A46 2.00915 0.00000 0.00000 -0.00013 -0.00013 2.00902 A47 0.80986 0.00000 0.00000 0.00001 0.00001 0.80987 A48 1.77092 0.00000 0.00000 -0.00027 -0.00027 1.77065 A49 1.34173 0.00000 0.00000 0.00014 0.00014 1.34187 A50 2.02208 0.00000 0.00000 0.00012 0.00012 2.02220 A51 1.83592 0.00000 0.00000 -0.00007 -0.00007 1.83585 A52 2.01988 0.00000 0.00000 0.00005 0.00005 2.01994 A53 2.00169 0.00000 0.00000 -0.00004 -0.00004 2.00165 A54 2.07434 0.00000 0.00000 0.00005 0.00005 2.07439 A55 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A56 0.71587 0.00000 0.00000 -0.00002 -0.00002 0.71585 A57 0.88989 0.00000 0.00000 -0.00003 -0.00003 0.88986 A58 1.93124 0.00000 0.00000 0.00026 0.00026 1.93150 A59 1.65313 0.00000 0.00000 -0.00013 -0.00013 1.65301 A60 0.71589 -0.00001 0.00000 -0.00004 -0.00004 0.71585 A61 1.49780 0.00000 0.00000 -0.00008 -0.00008 1.49772 A62 1.39134 0.00000 0.00000 0.00018 0.00018 1.39153 A63 1.49766 0.00000 0.00000 0.00006 0.00006 1.49772 A64 1.65294 0.00000 0.00000 0.00007 0.00007 1.65301 A65 1.93148 0.00000 0.00000 0.00002 0.00002 1.93150 A66 2.04984 0.00000 0.00000 0.00006 0.00006 2.04989 A67 2.12385 0.00000 0.00000 -0.00006 -0.00006 2.12379 A68 2.04983 0.00000 0.00000 0.00006 0.00006 2.04989 A69 0.82401 -0.00001 0.00000 -0.00006 -0.00006 0.82395 A70 0.80991 0.00000 0.00000 -0.00004 -0.00004 0.80987 A71 1.83615 0.00000 0.00000 -0.00030 -0.00030 1.83585 A72 2.01983 0.00000 0.00000 0.00011 0.00011 2.01994 A73 0.73939 0.00000 0.00000 -0.00005 -0.00005 0.73934 A74 2.00886 0.00000 0.00000 0.00016 0.00016 2.00902 A75 1.13495 0.00000 0.00000 -0.00009 -0.00009 1.13485 A76 1.93906 0.00000 0.00000 -0.00029 -0.00029 1.93877 A77 2.02235 0.00000 0.00000 -0.00015 -0.00015 2.02220 A78 1.77063 0.00000 0.00000 0.00002 0.00002 1.77065 A79 1.34194 0.00000 0.00000 -0.00007 -0.00007 1.34187 A80 2.07433 0.00000 0.00000 0.00006 0.00006 2.07439 A81 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A82 2.00169 0.00000 0.00000 -0.00003 -0.00003 2.00165 D1 -2.91394 0.00000 0.00000 -0.00010 -0.00010 -2.91404 D2 0.60101 0.00000 0.00000 -0.00001 -0.00001 0.60100 D3 2.04025 0.00000 0.00000 -0.00005 -0.00005 2.04020 D4 1.34073 0.00000 0.00000 -0.00004 -0.00004 1.34068 D5 -0.30373 0.00000 0.00000 -0.00006 -0.00006 -0.30379 D6 -3.07197 0.00000 0.00000 0.00003 0.00003 -3.07194 D7 -1.63272 0.00000 0.00000 -0.00001 -0.00001 -1.63274 D8 -2.33225 0.00000 0.00000 -0.00001 -0.00001 -2.33226 D9 2.07643 0.00000 0.00000 -0.00029 -0.00029 2.07615 D10 -0.69181 0.00000 0.00000 -0.00020 -0.00020 -0.69200 D11 0.74744 0.00000 0.00000 -0.00024 -0.00024 0.74720 D12 0.04791 0.00000 0.00000 -0.00023 -0.00023 0.04768 D13 1.25292 0.00000 0.00000 -0.00024 -0.00024 1.25268 D14 -1.51532 0.00000 0.00000 -0.00015 -0.00015 -1.51547 D15 -0.07607 0.00000 0.00000 -0.00019 -0.00019 -0.07627 D16 -0.77560 0.00000 0.00000 -0.00019 -0.00019 -0.77579 D17 -2.51171 0.00001 0.00000 0.00006 0.00006 -2.51165 D18 -1.52112 0.00000 0.00000 0.00003 0.00003 -1.52109 D19 3.01025 0.00000 0.00000 0.00021 0.00021 3.01046 D20 -1.14901 0.00000 0.00000 0.00030 0.00030 -1.14871 D21 1.54305 0.00000 0.00000 0.00007 0.00007 1.54312 D22 2.53364 0.00000 0.00000 0.00004 0.00004 2.53367 D23 0.78182 0.00000 0.00000 0.00021 0.00021 0.78203 D24 2.90575 0.00000 0.00000 0.00031 0.00031 2.90606 D25 -3.07089 0.00000 0.00000 -0.00026 -0.00026 -3.07115 D26 -2.08030 0.00000 0.00000 -0.00029 -0.00029 -2.08059 D27 2.45107 0.00000 0.00000 -0.00011 -0.00011 2.45096 D28 -1.70819 0.00000 0.00000 -0.00002 -0.00002 -1.70821 D29 2.17538 0.00000 0.00000 -0.00022 -0.00022 2.17516 D30 -3.11722 0.00000 0.00000 -0.00025 -0.00025 -3.11747 D31 1.41415 0.00000 0.00000 -0.00007 -0.00007 1.41408 D32 -2.74511 0.00000 0.00000 0.00002 0.00002 -2.74509 D33 -0.60078 0.00000 0.00000 -0.00022 -0.00022 -0.60100 D34 3.07221 0.00000 0.00000 -0.00026 -0.00026 3.07194 D35 0.69225 0.00000 0.00000 -0.00025 -0.00025 0.69200 D36 1.51578 0.00000 0.00000 -0.00030 -0.00030 1.51547 D37 2.91417 0.00000 0.00000 -0.00014 -0.00014 2.91403 D38 0.30397 0.00000 0.00000 -0.00018 -0.00018 0.30379 D39 -2.07598 0.00000 0.00000 -0.00016 -0.00016 -2.07615 D40 -1.25246 0.00000 0.00000 -0.00022 -0.00022 -1.25268 D41 -1.34036 0.00000 0.00000 -0.00032 -0.00032 -1.34068 D42 2.33262 0.00000 0.00000 -0.00036 -0.00036 2.33226 D43 -0.04733 0.00000 0.00000 -0.00035 -0.00035 -0.04768 D44 0.77619 0.00000 0.00000 -0.00040 -0.00040 0.77579 D45 -2.03996 0.00000 0.00000 -0.00024 -0.00024 -2.04020 D46 1.63302 0.00000 0.00000 -0.00028 -0.00028 1.63274 D47 -0.74694 0.00000 0.00000 -0.00026 -0.00026 -0.74720 D48 0.07659 0.00000 0.00000 -0.00032 -0.00032 0.07627 D49 -2.45085 0.00000 0.00000 -0.00010 -0.00010 -2.45096 D50 -1.41398 0.00000 0.00000 -0.00010 -0.00010 -1.41408 D51 -3.01067 0.00000 0.00000 0.00022 0.00022 -3.01046 D52 -0.78219 0.00000 0.00000 0.00015 0.00015 -0.78203 D53 1.70824 0.00000 0.00000 -0.00003 -0.00003 1.70821 D54 2.74512 0.00000 0.00000 -0.00003 -0.00003 2.74509 D55 1.14843 0.00000 0.00000 0.00028 0.00028 1.14871 D56 -2.90627 0.00000 0.00000 0.00022 0.00022 -2.90606 D57 3.07144 0.00000 0.00000 -0.00029 -0.00029 3.07115 D58 -2.17487 0.00000 0.00000 -0.00029 -0.00029 -2.17516 D59 2.51162 0.00000 0.00000 0.00002 0.00002 2.51165 D60 -1.54308 0.00000 0.00000 -0.00004 -0.00004 -1.54312 D61 2.08087 0.00000 0.00000 -0.00027 -0.00027 2.08059 D62 3.11774 0.00000 0.00000 -0.00027 -0.00027 3.11747 D63 1.52105 0.00000 0.00000 0.00004 0.00004 1.52109 D64 -2.53365 0.00000 0.00000 -0.00002 -0.00002 -2.53367 D65 -1.70801 0.00000 0.00000 -0.00020 -0.00020 -1.70821 D66 -2.74490 0.00000 0.00000 -0.00018 -0.00018 -2.74509 D67 -1.14882 0.00000 0.00000 0.00012 0.00012 -1.14871 D68 2.90572 0.00000 0.00000 0.00033 0.00033 2.90606 D69 2.45107 0.00000 0.00000 -0.00011 -0.00011 2.45096 D70 1.41417 0.00000 0.00000 -0.00010 -0.00010 1.41408 D71 3.01025 0.00000 0.00000 0.00020 0.00020 3.01046 D72 0.78162 0.00000 0.00000 0.00042 0.00042 0.78203 D73 -2.08018 0.00000 0.00000 -0.00041 -0.00041 -2.08059 D74 -3.11707 0.00000 0.00000 -0.00039 -0.00039 -3.11747 D75 -1.52099 0.00000 0.00000 -0.00010 -0.00010 -1.52109 D76 2.53355 0.00000 0.00000 0.00012 0.00012 2.53367 D77 -3.07076 0.00000 0.00000 -0.00039 -0.00039 -3.07115 D78 2.17553 0.00000 0.00000 -0.00037 -0.00037 2.17516 D79 -2.51157 0.00000 0.00000 -0.00007 -0.00007 -2.51165 D80 1.54297 0.00000 0.00000 0.00014 0.00014 1.54312 D81 1.52112 0.00000 0.00000 -0.00003 -0.00003 1.52109 D82 2.51167 0.00000 0.00000 -0.00003 -0.00003 2.51165 D83 1.14852 0.00000 0.00000 0.00018 0.00019 1.14871 D84 -3.01074 0.00000 0.00000 0.00029 0.00029 -3.01046 D85 -2.53370 0.00000 0.00000 0.00003 0.00003 -2.53367 D86 -1.54315 0.00000 0.00000 0.00003 0.00003 -1.54312 D87 -2.90630 0.00000 0.00000 0.00024 0.00024 -2.90606 D88 -0.78238 0.00000 0.00000 0.00035 0.00035 -0.78203 D89 2.08097 0.00000 0.00000 -0.00038 -0.00038 2.08059 D90 3.07153 0.00000 0.00000 -0.00038 -0.00038 3.07115 D91 1.70838 0.00000 0.00000 -0.00017 -0.00017 1.70821 D92 -2.45089 0.00000 0.00000 -0.00007 -0.00007 -2.45096 D93 3.11787 0.00000 0.00000 -0.00040 -0.00040 3.11747 D94 -2.17476 0.00000 0.00000 -0.00040 -0.00040 -2.17516 D95 2.74527 0.00000 0.00000 -0.00019 -0.00019 2.74509 D96 -1.41399 0.00000 0.00000 -0.00008 -0.00008 -1.41408 D97 -0.74703 0.00001 0.00000 -0.00017 -0.00017 -0.74720 D98 -0.04744 0.00000 0.00000 -0.00024 -0.00024 -0.04768 D99 -2.07582 0.00000 0.00000 -0.00032 -0.00032 -2.07615 D100 0.69214 0.00000 0.00000 -0.00013 -0.00013 0.69200 D101 0.07646 0.00000 0.00000 -0.00020 -0.00020 0.07627 D102 0.77605 0.00000 0.00000 -0.00027 -0.00027 0.77579 D103 -1.25233 0.00000 0.00000 -0.00035 -0.00035 -1.25268 D104 1.51564 0.00000 0.00000 -0.00017 -0.00017 1.51547 D105 -2.04024 0.00001 0.00000 0.00004 0.00004 -2.04020 D106 -1.34065 0.00000 0.00000 -0.00003 -0.00003 -1.34068 D107 2.91415 0.00000 0.00000 -0.00012 -0.00012 2.91404 D108 -0.60107 0.00000 0.00000 0.00007 0.00007 -0.60100 D109 1.63270 0.00000 0.00000 0.00004 0.00004 1.63274 D110 2.33229 0.00000 0.00000 -0.00003 -0.00003 2.33226 D111 0.30390 0.00000 0.00000 -0.00012 -0.00012 0.30379 D112 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D113 0.04807 0.00000 0.00000 -0.00039 -0.00039 0.04768 D114 -0.77545 0.00000 0.00000 -0.00034 -0.00034 -0.77579 D115 1.34109 0.00000 0.00000 -0.00041 -0.00041 1.34068 D116 -2.33206 0.00000 0.00000 -0.00020 -0.00020 -2.33226 D117 0.74757 -0.00001 0.00000 -0.00037 -0.00037 0.74720 D118 -0.07595 0.00000 0.00000 -0.00032 -0.00032 -0.07627 D119 2.04059 0.00000 0.00000 -0.00039 -0.00039 2.04020 D120 -1.63255 0.00000 0.00000 -0.00018 -0.00018 -1.63274 D121 -0.69168 0.00000 0.00000 -0.00032 -0.00032 -0.69200 D122 -1.51519 0.00000 0.00000 -0.00028 -0.00028 -1.51547 D123 0.60134 0.00000 0.00000 -0.00035 -0.00035 0.60100 D124 -3.07180 0.00000 0.00000 -0.00014 -0.00014 -3.07194 D125 2.07628 0.00000 0.00000 -0.00013 -0.00013 2.07615 D126 1.25277 0.00000 0.00000 -0.00009 -0.00009 1.25268 D127 -2.91388 0.00000 0.00000 -0.00016 -0.00016 -2.91403 D128 -0.30384 0.00000 0.00000 0.00005 0.00005 -0.30379 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-2.178772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.1399 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4178 -DE/DX = 0.0 ! ! R6 R(1,11) 2.5719 -DE/DX = 0.0 ! ! R7 R(1,12) 2.8029 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4175 -DE/DX = 0.0 ! ! R9 R(3,9) 2.5722 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R11 R(4,6) 1.3815 -DE/DX = 0.0 ! ! R12 R(4,9) 2.8029 -DE/DX = 0.0 ! ! R13 R(4,12) 2.7795 -DE/DX = 0.0 ! ! R14 R(4,13) 3.1414 -DE/DX = 0.0 ! ! R15 R(4,14) 2.8029 -DE/DX = 0.0 ! ! R16 R(5,12) 3.1417 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R19 R(6,12) 2.8028 -DE/DX = 0.0 ! ! R20 R(6,14) 2.1398 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4177 -DE/DX = 0.0 ! ! R22 R(6,16) 2.5721 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4176 -DE/DX = 0.0 ! ! R24 R(8,14) 2.572 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R27 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R28 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R29 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R31 R(14,16) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6848 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8577 -DE/DX = 0.0 ! ! A3 A(2,1,10) 65.0145 -DE/DX = 0.0 ! ! A4 A(2,1,11) 101.4384 -DE/DX = 0.0 ! ! A5 A(2,1,12) 105.1861 -DE/DX = 0.0 ! ! A6 A(3,1,4) 119.6356 -DE/DX = 0.0 ! ! A7 A(3,1,10) 111.0982 -DE/DX = 0.0 ! ! A8 A(3,1,11) 76.8903 -DE/DX = 0.0 ! ! A9 A(3,1,12) 115.7371 -DE/DX = 0.0 ! ! A10 A(4,1,10) 115.1019 -DE/DX = 0.0 ! ! A11 A(4,1,11) 115.8694 -DE/DX = 0.0 ! ! A12 A(10,1,11) 42.3635 -DE/DX = 0.0 ! ! A13 A(10,1,12) 47.2089 -DE/DX = 0.0 ! ! A14 A(11,1,12) 46.4052 -DE/DX = 0.0 ! ! A15 A(1,4,5) 117.4524 -DE/DX = 0.0 ! ! A16 A(1,4,6) 121.6801 -DE/DX = 0.0 ! ! A17 A(1,4,13) 85.8101 -DE/DX = 0.0 ! ! A18 A(1,4,14) 94.7161 -DE/DX = 0.0 ! ! A19 A(5,4,6) 117.4536 -DE/DX = 0.0 ! ! A20 A(5,4,9) 110.6788 -DE/DX = 0.0 ! ! A21 A(5,4,13) 79.7328 -DE/DX = 0.0 ! ! A22 A(5,4,14) 110.6657 -DE/DX = 0.0 ! ! A23 A(6,4,9) 94.7025 -DE/DX = 0.0 ! ! A24 A(6,4,13) 85.8161 -DE/DX = 0.0 ! ! A25 A(9,4,13) 41.0174 -DE/DX = 0.0 ! ! A26 A(9,4,14) 50.9875 -DE/DX = 0.0 ! ! A27 A(13,4,14) 41.0173 -DE/DX = 0.0 ! ! A28 A(4,6,7) 118.8545 -DE/DX = 0.0 ! ! A29 A(4,6,8) 119.6398 -DE/DX = 0.0 ! ! A30 A(4,6,15) 115.1202 -DE/DX = 0.0 ! ! A31 A(4,6,16) 115.8566 -DE/DX = 0.0 ! ! A32 A(7,6,8) 114.6838 -DE/DX = 0.0 ! ! A33 A(7,6,12) 105.1745 -DE/DX = 0.0 ! ! A34 A(7,6,15) 65.019 -DE/DX = 0.0 ! ! A35 A(7,6,16) 101.4576 -DE/DX = 0.0 ! ! A36 A(8,6,12) 115.747 -DE/DX = 0.0 ! ! A37 A(8,6,15) 111.0741 -DE/DX = 0.0 ! ! A38 A(8,6,16) 76.8843 -DE/DX = 0.0 ! ! A39 A(12,6,15) 47.2102 -DE/DX = 0.0 ! ! A40 A(12,6,16) 46.4035 -DE/DX = 0.0 ! ! A41 A(15,6,16) 42.3626 -DE/DX = 0.0 ! ! A42 A(2,9,3) 42.3621 -DE/DX = 0.0 ! ! A43 A(2,9,4) 47.2126 -DE/DX = 0.0 ! ! A44 A(2,9,10) 65.0303 -DE/DX = 0.0 ! ! A45 A(2,9,11) 111.0699 -DE/DX = 0.0 ! ! A46 A(2,9,12) 115.116 -DE/DX = 0.0 ! ! A47 A(3,9,4) 46.4018 -DE/DX = 0.0 ! ! A48 A(3,9,10) 101.4661 -DE/DX = 0.0 ! ! A49 A(3,9,11) 76.8753 -DE/DX = 0.0 ! ! A50 A(3,9,12) 115.8564 -DE/DX = 0.0 ! ! A51 A(4,9,10) 105.1902 -DE/DX = 0.0 ! ! A52 A(4,9,11) 115.7308 -DE/DX = 0.0 ! ! A53 A(10,9,11) 114.6883 -DE/DX = 0.0 ! ! A54 A(10,9,12) 118.8508 -DE/DX = 0.0 ! ! A55 A(11,9,12) 119.6397 -DE/DX = 0.0 ! ! A56 A(1,12,5) 41.0163 -DE/DX = 0.0 ! ! A57 A(1,12,6) 50.9871 -DE/DX = 0.0 ! ! A58 A(1,12,13) 110.6518 -DE/DX = 0.0 ! ! A59 A(1,12,14) 94.7175 -DE/DX = 0.0 ! ! A60 A(5,12,6) 41.0173 -DE/DX = 0.0 ! ! A61 A(5,12,9) 85.8175 -DE/DX = 0.0 ! ! A62 A(5,12,13) 79.7182 -DE/DX = 0.0 ! ! A63 A(5,12,14) 85.8096 -DE/DX = 0.0 ! ! A64 A(6,12,9) 94.7065 -DE/DX = 0.0 ! ! A65 A(6,12,13) 110.6656 -DE/DX = 0.0 ! ! A66 A(9,12,13) 117.4471 -DE/DX = 0.0 ! ! A67 A(9,12,14) 121.6875 -DE/DX = 0.0 ! ! A68 A(13,12,14) 117.4469 -DE/DX = 0.0 ! ! A69 A(4,14,7) 47.2121 -DE/DX = 0.0 ! ! A70 A(4,14,8) 46.4046 -DE/DX = 0.0 ! ! A71 A(4,14,15) 105.2036 -DE/DX = 0.0 ! ! A72 A(4,14,16) 115.7277 -DE/DX = 0.0 ! ! A73 A(7,14,8) 42.3636 -DE/DX = 0.0 ! ! A74 A(7,14,12) 115.099 -DE/DX = 0.0 ! ! A75 A(7,14,15) 65.0278 -DE/DX = 0.0 ! ! A76 A(7,14,16) 111.0998 -DE/DX = 0.0 ! ! A77 A(8,14,12) 115.8721 -DE/DX = 0.0 ! ! A78 A(8,14,15) 101.4496 -DE/DX = 0.0 ! ! A79 A(8,14,16) 76.8876 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.8502 -DE/DX = 0.0 ! ! A81 A(12,14,16) 119.6346 -DE/DX = 0.0 ! ! A82 A(15,14,16) 114.6881 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -166.9563 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.4352 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 116.8979 -DE/DX = 0.0 ! ! D4 D(2,1,4,14) 76.818 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -17.4024 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -176.0109 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) -93.5482 -DE/DX = 0.0 ! ! D8 D(3,1,4,14) -133.6281 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) 118.9709 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) -39.6375 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) 42.8252 -DE/DX = 0.0 ! ! D12 D(10,1,4,14) 2.7453 -DE/DX = 0.0 ! ! D13 D(11,1,4,5) 71.7871 -DE/DX = 0.0 ! ! D14 D(11,1,4,6) -86.8214 -DE/DX = 0.0 ! ! D15 D(11,1,4,13) -4.3587 -DE/DX = 0.0 ! ! D16 D(11,1,4,14) -44.4386 -DE/DX = 0.0 ! ! D17 D(2,1,12,5) -143.9102 -DE/DX = 0.0 ! ! D18 D(2,1,12,6) -87.1539 -DE/DX = 0.0 ! ! D19 D(2,1,12,13) 172.4745 -DE/DX = 0.0 ! ! D20 D(2,1,12,14) -65.8333 -DE/DX = 0.0 ! ! D21 D(3,1,12,5) 88.4103 -DE/DX = 0.0 ! ! D22 D(3,1,12,6) 145.1666 -DE/DX = 0.0 ! ! D23 D(3,1,12,13) 44.795 -DE/DX = 0.0 ! ! D24 D(3,1,12,14) 166.4872 -DE/DX = 0.0 ! ! D25 D(10,1,12,5) -175.9488 -DE/DX = 0.0 ! ! D26 D(10,1,12,6) -119.1925 -DE/DX = 0.0 ! ! D27 D(10,1,12,13) 140.4358 -DE/DX = 0.0 ! ! D28 D(10,1,12,14) -97.8719 -DE/DX = 0.0 ! ! D29 D(11,1,12,5) 124.6401 -DE/DX = 0.0 ! ! D30 D(11,1,12,6) -178.6036 -DE/DX = 0.0 ! ! D31 D(11,1,12,13) 81.0248 -DE/DX = 0.0 ! ! D32 D(11,1,12,14) -157.283 -DE/DX = 0.0 ! ! D33 D(1,4,6,7) -34.422 -DE/DX = 0.0 ! ! D34 D(1,4,6,8) 176.0244 -DE/DX = 0.0 ! ! D35 D(1,4,6,15) 39.6631 -DE/DX = 0.0 ! ! D36 D(1,4,6,16) 86.8476 -DE/DX = 0.0 ! ! D37 D(5,4,6,7) 166.9698 -DE/DX = 0.0 ! ! D38 D(5,4,6,8) 17.4162 -DE/DX = 0.0 ! ! D39 D(5,4,6,15) -118.9452 -DE/DX = 0.0 ! ! D40 D(5,4,6,16) -71.7607 -DE/DX = 0.0 ! ! D41 D(9,4,6,7) -76.7971 -DE/DX = 0.0 ! ! D42 D(9,4,6,8) 133.6493 -DE/DX = 0.0 ! ! D43 D(9,4,6,15) -2.7121 -DE/DX = 0.0 ! ! D44 D(9,4,6,16) 44.4724 -DE/DX = 0.0 ! ! D45 D(13,4,6,7) -116.8813 -DE/DX = 0.0 ! ! D46 D(13,4,6,8) 93.565 -DE/DX = 0.0 ! ! D47 D(13,4,6,15) -42.7963 -DE/DX = 0.0 ! ! D48 D(13,4,6,16) 4.3882 -DE/DX = 0.0 ! ! D49 D(5,4,9,2) -140.4236 -DE/DX = 0.0 ! ! D50 D(5,4,9,3) -81.0151 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) -172.4988 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -44.8159 -DE/DX = 0.0 ! ! D53 D(6,4,9,2) 97.8752 -DE/DX = 0.0 ! ! D54 D(6,4,9,3) 157.2837 -DE/DX = 0.0 ! ! D55 D(6,4,9,10) 65.7999 -DE/DX = 0.0 ! ! D56 D(6,4,9,11) -166.5172 -DE/DX = 0.0 ! ! D57 D(13,4,9,2) 175.9806 -DE/DX = 0.0 ! ! D58 D(13,4,9,3) -124.6109 -DE/DX = 0.0 ! ! D59 D(13,4,9,10) 143.9053 -DE/DX = 0.0 ! ! D60 D(13,4,9,11) -88.4118 -DE/DX = 0.0 ! ! D61 D(14,4,9,2) 119.2248 -DE/DX = 0.0 ! ! D62 D(14,4,9,3) 178.6334 -DE/DX = 0.0 ! ! D63 D(14,4,9,10) 87.1496 -DE/DX = 0.0 ! ! D64 D(14,4,9,11) -145.1675 -DE/DX = 0.0 ! ! D65 D(1,4,14,7) -97.8617 -DE/DX = 0.0 ! ! D66 D(1,4,14,8) -157.2714 -DE/DX = 0.0 ! ! D67 D(1,4,14,15) -65.8228 -DE/DX = 0.0 ! ! D68 D(1,4,14,16) 166.4857 -DE/DX = 0.0 ! ! D69 D(5,4,14,7) 140.436 -DE/DX = 0.0 ! ! D70 D(5,4,14,8) 81.0262 -DE/DX = 0.0 ! ! D71 D(5,4,14,15) 172.4749 -DE/DX = 0.0 ! ! D72 D(5,4,14,16) 44.7834 -DE/DX = 0.0 ! ! D73 D(9,4,14,7) -119.1855 -DE/DX = 0.0 ! ! D74 D(9,4,14,8) -178.5952 -DE/DX = 0.0 ! ! D75 D(9,4,14,15) -87.1466 -DE/DX = 0.0 ! ! D76 D(9,4,14,16) 145.1619 -DE/DX = 0.0 ! ! D77 D(13,4,14,7) -175.9415 -DE/DX = 0.0 ! ! D78 D(13,4,14,8) 124.6488 -DE/DX = 0.0 ! ! D79 D(13,4,14,15) -143.9026 -DE/DX = 0.0 ! ! D80 D(13,4,14,16) 88.4059 -DE/DX = 0.0 ! ! D81 D(7,6,12,1) 87.1538 -DE/DX = 0.0 ! ! D82 D(7,6,12,5) 143.9083 -DE/DX = 0.0 ! ! D83 D(7,6,12,9) 65.8055 -DE/DX = 0.0 ! ! D84 D(7,6,12,13) -172.5029 -DE/DX = 0.0 ! ! D85 D(8,6,12,1) -145.1705 -DE/DX = 0.0 ! ! D86 D(8,6,12,5) -88.416 -DE/DX = 0.0 ! ! D87 D(8,6,12,9) -166.5187 -DE/DX = 0.0 ! ! D88 D(8,6,12,13) -44.8272 -DE/DX = 0.0 ! ! D89 D(15,6,12,1) 119.2311 -DE/DX = 0.0 ! ! D90 D(15,6,12,5) 175.9856 -DE/DX = 0.0 ! ! D91 D(15,6,12,9) 97.8828 -DE/DX = 0.0 ! ! D92 D(15,6,12,13) -140.4256 -DE/DX = 0.0 ! ! D93 D(16,6,12,1) 178.6408 -DE/DX = 0.0 ! ! D94 D(16,6,12,5) -124.6047 -DE/DX = 0.0 ! ! D95 D(16,6,12,9) 157.2926 -DE/DX = 0.0 ! ! D96 D(16,6,12,13) -81.0158 -DE/DX = 0.0 ! ! D97 D(2,9,12,5) -42.8018 -DE/DX = 0.0 ! ! D98 D(2,9,12,6) -2.7183 -DE/DX = 0.0 ! ! D99 D(2,9,12,13) -118.936 -DE/DX = 0.0 ! ! D100 D(2,9,12,14) 39.6567 -DE/DX = 0.0 ! ! D101 D(3,9,12,5) 4.3811 -DE/DX = 0.0 ! ! D102 D(3,9,12,6) 44.4647 -DE/DX = 0.0 ! ! D103 D(3,9,12,13) -71.7531 -DE/DX = 0.0 ! ! D104 D(3,9,12,14) 86.8396 -DE/DX = 0.0 ! ! D105 D(10,9,12,5) -116.8972 -DE/DX = 0.0 ! ! D106 D(10,9,12,6) -76.8137 -DE/DX = 0.0 ! ! D107 D(10,9,12,13) 166.9686 -DE/DX = 0.0 ! ! D108 D(10,9,12,14) -34.4387 -DE/DX = 0.0 ! ! D109 D(11,9,12,5) 93.5466 -DE/DX = 0.0 ! ! D110 D(11,9,12,6) 133.6302 -DE/DX = 0.0 ! ! D111 D(11,9,12,13) 17.4125 -DE/DX = 0.0 ! ! D112 D(11,9,12,14) 176.0051 -DE/DX = 0.0 ! ! D113 D(1,12,14,7) 2.754 -DE/DX = 0.0 ! ! D114 D(1,12,14,8) -44.4298 -DE/DX = 0.0 ! ! D115 D(1,12,14,15) 76.8389 -DE/DX = 0.0 ! ! D116 D(1,12,14,16) -133.6169 -DE/DX = 0.0 ! ! D117 D(5,12,14,7) 42.8325 -DE/DX = 0.0 ! ! D118 D(5,12,14,8) -4.3513 -DE/DX = 0.0 ! ! D119 D(5,12,14,15) 116.9173 -DE/DX = 0.0 ! ! D120 D(5,12,14,16) -93.5385 -DE/DX = 0.0 ! ! D121 D(9,12,14,7) -39.6304 -DE/DX = 0.0 ! ! D122 D(9,12,14,8) -86.8142 -DE/DX = 0.0 ! ! D123 D(9,12,14,15) 34.4544 -DE/DX = 0.0 ! ! D124 D(9,12,14,16) -176.0014 -DE/DX = 0.0 ! ! D125 D(13,12,14,7) 118.9623 -DE/DX = 0.0 ! ! D126 D(13,12,14,8) 71.7785 -DE/DX = 0.0 ! ! D127 D(13,12,14,15) -166.9529 -DE/DX = 0.0 ! ! D128 D(13,12,14,16) -17.4087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-149|Freq|RHF|3-21G|C6H10|PM1510|03-Dec-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,1.3070048079,0.346746626,0.0245091912|H,1.2112032858,-0.72 28978252,-0.002742635|H,0.3981937455,0.8728607781,0.249531034|C,2.5220 677871,0.8984376869,0.3817900876|H,2.5413603844,1.9499285457,0.6112649 705|C,3.7192166352,0.2986702921,0.0418217215|H,3.7726001399,-0.7739580 13,0.0154480406|H,4.6449814992,0.7880661263,0.2801775222|C,1.324616781 7,0.4515634015,-2.1127433176|H,1.2295668651,-0.615525346,-2.1922350212 |H,0.4190365123,0.997740527,-2.2997654541|C,2.544796878,1.0349167518,- 2.3942646661|H,2.5667240631,2.1038386639,-2.5188355594|C,3.7369045873, 0.4041130807,-2.0953400079|H,3.7911194955,-0.6658947162,-2.1740048191| 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