Entering Link 1 = C:\G09W\l1.exe PID= 3196. 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 06-Mar-2013 ****************************************** %chk=H:\3rdyearlabsmod3\Chair_TS\Chair_TS_HF_3_21G_opt_frozen_p2.chk -------------------------------- # opt=(ts,modredundant) hf/3-21g -------------------------------- 1/5=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Chair TS HF 3-21G optimisation frozen part 2 -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.44038 0.00008 0.30487 C -1.07061 1.20792 -0.25374 H -1.80355 0.00011 1.31772 H -0.89501 1.27481 -1.31005 H -1.35826 2.12914 0.21808 C -1.07036 -1.208 -0.25361 H -1.35828 -2.12909 0.2183 H -0.89532 -1.27501 -1.31001 C 1.44038 0.00008 -0.30487 C 1.0706 1.20792 0.25374 H 1.80355 0.00011 -1.31772 H 0.89501 1.27481 1.31005 H 1.35826 2.12914 -0.21808 C 1.07037 -1.20799 0.25361 H 1.35828 -2.12909 -0.2183 H 0.89532 -1.27501 1.31001 The following ModRedundant input section has been read: B 6 14 D B 2 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 estimate D2E/DX2 ! ! R2 R(1,3) 1.076 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(1,10) 2.7869 estimate D2E/DX2 ! ! R5 R(1,12) 2.8442 estimate D2E/DX2 ! ! R6 R(1,14) 2.7867 estimate D2E/DX2 ! ! R7 R(1,16) 2.8446 estimate D2E/DX2 ! ! R8 R(2,4) 1.0729 estimate D2E/DX2 ! ! R9 R(2,5) 1.0742 estimate D2E/DX2 ! ! R10 R(2,9) 2.7869 estimate D2E/DX2 ! ! R11 R(2,10) 2.2005 calc D2E/DXDY, step= 0.0026 ! ! R12 R(2,12) 2.5127 estimate D2E/DX2 ! ! R13 R(2,13) 2.5979 estimate D2E/DX2 ! ! R14 R(4,9) 2.8442 estimate D2E/DX2 ! ! R15 R(4,10) 2.5127 estimate D2E/DX2 ! ! R16 R(5,10) 2.5979 estimate D2E/DX2 ! ! R17 R(6,7) 1.0742 estimate D2E/DX2 ! ! R18 R(6,8) 1.0729 estimate D2E/DX2 ! ! R19 R(6,9) 2.7867 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5977 estimate D2E/DX2 ! ! R22 R(6,16) 2.5126 estimate D2E/DX2 ! ! R23 R(7,14) 2.5977 estimate D2E/DX2 ! ! R24 R(8,9) 2.8446 estimate D2E/DX2 ! ! R25 R(8,14) 2.5126 estimate D2E/DX2 ! ! R26 R(9,10) 1.3812 estimate D2E/DX2 ! ! R27 R(9,11) 1.076 estimate D2E/DX2 ! ! R28 R(9,14) 1.3814 estimate D2E/DX2 ! ! R29 R(10,12) 1.0729 estimate D2E/DX2 ! ! R30 R(10,13) 1.0742 estimate D2E/DX2 ! ! R31 R(14,15) 1.0742 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1022 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9755 estimate D2E/DX2 ! ! A3 A(2,1,14) 97.496 estimate D2E/DX2 ! ! A4 A(2,1,16) 108.3656 estimate D2E/DX2 ! ! A5 A(3,1,6) 118.0989 estimate D2E/DX2 ! ! A6 A(3,1,10) 108.7458 estimate D2E/DX2 ! ! A7 A(3,1,12) 86.8158 estimate D2E/DX2 ! ! A8 A(3,1,14) 108.7491 estimate D2E/DX2 ! ! A9 A(3,1,16) 86.8206 estimate D2E/DX2 ! ! A10 A(6,1,10) 97.4853 estimate D2E/DX2 ! ! A11 A(6,1,12) 108.3547 estimate D2E/DX2 ! ! A12 A(10,1,14) 51.3745 estimate D2E/DX2 ! ! A13 A(10,1,16) 57.38 estimate D2E/DX2 ! ! A14 A(12,1,14) 57.3848 estimate D2E/DX2 ! ! A15 A(12,1,16) 53.2591 estimate D2E/DX2 ! ! A16 A(1,2,4) 119.7707 estimate D2E/DX2 ! ! A17 A(1,2,5) 120.0397 estimate D2E/DX2 ! ! A18 A(1,2,9) 82.5087 estimate D2E/DX2 ! ! A19 A(1,2,13) 123.6996 estimate D2E/DX2 ! ! A20 A(4,2,5) 115.0106 estimate D2E/DX2 ! ! A21 A(4,2,12) 118.8847 estimate D2E/DX2 ! ! A22 A(4,2,13) 80.6998 estimate D2E/DX2 ! ! A23 A(5,2,9) 128.3888 estimate D2E/DX2 ! ! A24 A(5,2,12) 85.0261 estimate D2E/DX2 ! ! A25 A(5,2,13) 86.5738 estimate D2E/DX2 ! ! A26 A(9,2,12) 47.0089 estimate D2E/DX2 ! ! A27 A(9,2,13) 46.4935 estimate D2E/DX2 ! ! A28 A(12,2,13) 41.4659 estimate D2E/DX2 ! ! A29 A(1,6,7) 120.0305 estimate D2E/DX2 ! ! A30 A(1,6,8) 119.7618 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5101 estimate D2E/DX2 ! ! A32 A(1,6,15) 123.7124 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0057 estimate D2E/DX2 ! ! A34 A(7,6,9) 128.408 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.5932 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.0338 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.7178 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.9099 estimate D2E/DX2 ! ! A39 A(9,6,15) 46.4989 estimate D2E/DX2 ! ! A40 A(9,6,16) 47.013 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.4678 estimate D2E/DX2 ! ! A42 A(2,9,6) 51.3745 estimate D2E/DX2 ! ! A43 A(2,9,8) 57.38 estimate D2E/DX2 ! ! A44 A(2,9,11) 108.7456 estimate D2E/DX2 ! ! A45 A(2,9,14) 97.4853 estimate D2E/DX2 ! ! A46 A(4,9,6) 57.3849 estimate D2E/DX2 ! ! A47 A(4,9,8) 53.2592 estimate D2E/DX2 ! ! A48 A(4,9,11) 86.8156 estimate D2E/DX2 ! ! A49 A(4,9,14) 108.3548 estimate D2E/DX2 ! ! A50 A(6,9,10) 97.496 estimate D2E/DX2 ! ! A51 A(6,9,11) 108.7489 estimate D2E/DX2 ! ! A52 A(8,9,10) 108.3657 estimate D2E/DX2 ! ! A53 A(8,9,11) 86.8204 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.1022 estimate D2E/DX2 ! ! A55 A(10,9,14) 121.9755 estimate D2E/DX2 ! ! A56 A(11,9,14) 118.0989 estimate D2E/DX2 ! ! A57 A(1,10,4) 47.0089 estimate D2E/DX2 ! ! A58 A(1,10,5) 46.4935 estimate D2E/DX2 ! ! A59 A(1,10,9) 82.5087 estimate D2E/DX2 ! ! A60 A(1,10,13) 128.3887 estimate D2E/DX2 ! ! A61 A(4,10,5) 41.4659 estimate D2E/DX2 ! ! A62 A(4,10,12) 118.8847 estimate D2E/DX2 ! ! A63 A(4,10,13) 85.026 estimate D2E/DX2 ! ! A64 A(5,10,9) 123.6996 estimate D2E/DX2 ! ! A65 A(5,10,12) 80.6998 estimate D2E/DX2 ! ! A66 A(5,10,13) 86.5737 estimate D2E/DX2 ! ! A67 A(9,10,12) 119.7706 estimate D2E/DX2 ! ! A68 A(9,10,13) 120.0398 estimate D2E/DX2 ! ! A69 A(12,10,13) 115.0107 estimate D2E/DX2 ! ! A70 A(1,14,7) 46.4989 estimate D2E/DX2 ! ! A71 A(1,14,8) 47.0131 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.51 estimate D2E/DX2 ! ! A73 A(1,14,15) 128.4079 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.4678 estimate D2E/DX2 ! ! A75 A(7,14,9) 123.7123 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.5932 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.7178 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.0337 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.9099 estimate D2E/DX2 ! ! A80 A(9,14,15) 120.0306 estimate D2E/DX2 ! ! A81 A(9,14,16) 119.7617 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0057 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -167.7025 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -14.3946 estimate D2E/DX2 ! ! D3 D(3,1,2,9) 115.9576 estimate D2E/DX2 ! ! D4 D(3,1,2,13) 93.2238 estimate D2E/DX2 ! ! D5 D(6,1,2,4) 27.9729 estimate D2E/DX2 ! ! D6 D(6,1,2,5) -178.7192 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -48.367 estimate D2E/DX2 ! ! D8 D(6,1,2,13) -71.1008 estimate D2E/DX2 ! ! D9 D(14,1,2,4) 76.3347 estimate D2E/DX2 ! ! D10 D(14,1,2,5) -130.3574 estimate D2E/DX2 ! ! D11 D(14,1,2,9) -0.0052 estimate D2E/DX2 ! ! D12 D(14,1,2,13) -22.739 estimate D2E/DX2 ! ! D13 D(16,1,2,4) 95.9225 estimate D2E/DX2 ! ! D14 D(16,1,2,5) -110.7695 estimate D2E/DX2 ! ! D15 D(16,1,2,9) 19.5827 estimate D2E/DX2 ! ! D16 D(16,1,2,13) -3.1511 estimate D2E/DX2 ! ! D17 D(2,1,6,7) 178.7425 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -28.0068 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 48.3695 estimate D2E/DX2 ! ! D20 D(2,1,6,15) 71.0937 estimate D2E/DX2 ! ! D21 D(3,1,6,7) 14.4174 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 167.6682 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -115.9556 estimate D2E/DX2 ! ! D24 D(3,1,6,15) -93.2314 estimate D2E/DX2 ! ! D25 D(10,1,6,7) 130.3678 estimate D2E/DX2 ! ! D26 D(10,1,6,8) -76.3815 estimate D2E/DX2 ! ! D27 D(10,1,6,9) -0.0052 estimate D2E/DX2 ! ! D28 D(10,1,6,15) 22.719 estimate D2E/DX2 ! ! D29 D(12,1,6,7) 110.7789 estimate D2E/DX2 ! ! D30 D(12,1,6,8) -95.9704 estimate D2E/DX2 ! ! D31 D(12,1,6,9) -19.5941 estimate D2E/DX2 ! ! D32 D(12,1,6,15) 3.1301 estimate D2E/DX2 ! ! D33 D(3,1,10,4) -141.3485 estimate D2E/DX2 ! ! D34 D(3,1,10,5) -83.1931 estimate D2E/DX2 ! ! D35 D(3,1,10,9) 123.1202 estimate D2E/DX2 ! ! D36 D(3,1,10,13) -114.1969 estimate D2E/DX2 ! ! D37 D(6,1,10,4) 95.5418 estimate D2E/DX2 ! ! D38 D(6,1,10,5) 153.6972 estimate D2E/DX2 ! ! D39 D(6,1,10,9) 0.0105 estimate D2E/DX2 ! ! D40 D(6,1,10,13) 122.6934 estimate D2E/DX2 ! ! D41 D(14,1,10,4) 119.2525 estimate D2E/DX2 ! ! D42 D(14,1,10,5) 177.4078 estimate D2E/DX2 ! ! D43 D(14,1,10,9) 23.7212 estimate D2E/DX2 ! ! D44 D(14,1,10,13) 146.4041 estimate D2E/DX2 ! ! D45 D(16,1,10,4) 145.3145 estimate D2E/DX2 ! ! D46 D(16,1,10,5) -156.5301 estimate D2E/DX2 ! ! D47 D(16,1,10,9) 49.7832 estimate D2E/DX2 ! ! D48 D(16,1,10,13) 172.4661 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -153.6943 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -95.5412 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 0.0105 estimate D2E/DX2 ! ! D52 D(2,1,14,15) -122.6681 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 83.1858 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 141.3389 estimate D2E/DX2 ! ! D55 D(3,1,14,9) -123.1095 estimate D2E/DX2 ! ! D56 D(3,1,14,15) 114.2119 estimate D2E/DX2 ! ! D57 D(10,1,14,7) -177.422 estimate D2E/DX2 ! ! D58 D(10,1,14,8) -119.2689 estimate D2E/DX2 ! ! D59 D(10,1,14,9) -23.7173 estimate D2E/DX2 ! ! D60 D(10,1,14,15) -146.3958 estimate D2E/DX2 ! ! D61 D(12,1,14,7) 156.5165 estimate D2E/DX2 ! ! D62 D(12,1,14,8) -145.3304 estimate D2E/DX2 ! ! D63 D(12,1,14,9) -49.7788 estimate D2E/DX2 ! ! D64 D(12,1,14,15) -172.4573 estimate D2E/DX2 ! ! D65 D(1,2,9,6) 23.7211 estimate D2E/DX2 ! ! D66 D(1,2,9,8) 49.7832 estimate D2E/DX2 ! ! D67 D(1,2,9,11) 123.1201 estimate D2E/DX2 ! ! D68 D(1,2,9,14) 0.0105 estimate D2E/DX2 ! ! D69 D(5,2,9,6) 146.4039 estimate D2E/DX2 ! ! D70 D(5,2,9,8) 172.466 estimate D2E/DX2 ! ! D71 D(5,2,9,11) -114.1971 estimate D2E/DX2 ! ! D72 D(5,2,9,14) 122.6932 estimate D2E/DX2 ! ! D73 D(12,2,9,6) 119.2524 estimate D2E/DX2 ! ! D74 D(12,2,9,8) 145.3145 estimate D2E/DX2 ! ! D75 D(12,2,9,11) -141.3486 estimate D2E/DX2 ! ! D76 D(12,2,9,14) 95.5417 estimate D2E/DX2 ! ! D77 D(13,2,9,6) 177.4077 estimate D2E/DX2 ! ! D78 D(13,2,9,8) -156.5302 estimate D2E/DX2 ! ! D79 D(13,2,9,11) -83.1933 estimate D2E/DX2 ! ! D80 D(13,2,9,14) 153.6971 estimate D2E/DX2 ! ! D81 D(10,2,12,1) -115.6569 estimate D2E/DX2 ! ! D82 D(2,4,9,10) -54.2556 estimate D2E/DX2 ! ! D83 D(1,6,9,2) -23.7172 estimate D2E/DX2 ! ! D84 D(1,6,9,4) -49.7787 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 0.0105 estimate D2E/DX2 ! ! D86 D(1,6,9,11) -123.1094 estimate D2E/DX2 ! ! D87 D(7,6,9,2) -146.3957 estimate D2E/DX2 ! ! D88 D(7,6,9,4) -172.4572 estimate D2E/DX2 ! ! D89 D(7,6,9,10) -122.6679 estimate D2E/DX2 ! ! D90 D(7,6,9,11) 114.2122 estimate D2E/DX2 ! ! D91 D(15,6,9,2) -177.4219 estimate D2E/DX2 ! ! D92 D(15,6,9,4) 156.5166 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -153.6941 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 83.186 estimate D2E/DX2 ! ! D95 D(16,6,9,2) -119.2688 estimate D2E/DX2 ! ! D96 D(16,6,9,4) -145.3303 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -95.5411 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 141.339 estimate D2E/DX2 ! ! D99 D(14,6,16,1) 115.6481 estimate D2E/DX2 ! ! D100 D(6,8,9,14) 54.2505 estimate D2E/DX2 ! ! D101 D(6,9,10,1) -0.0052 estimate D2E/DX2 ! ! D102 D(6,9,10,5) -22.7389 estimate D2E/DX2 ! ! D103 D(6,9,10,12) 76.3346 estimate D2E/DX2 ! ! D104 D(6,9,10,13) -130.3573 estimate D2E/DX2 ! ! D105 D(8,9,10,1) 19.5826 estimate D2E/DX2 ! ! D106 D(8,9,10,5) -3.1511 estimate D2E/DX2 ! ! D107 D(8,9,10,12) 95.9224 estimate D2E/DX2 ! ! D108 D(8,9,10,13) -110.7694 estimate D2E/DX2 ! ! D109 D(11,9,10,1) 115.9574 estimate D2E/DX2 ! ! D110 D(11,9,10,5) 93.2236 estimate D2E/DX2 ! ! D111 D(11,9,10,12) -167.7029 estimate D2E/DX2 ! ! D112 D(11,9,10,13) -14.3947 estimate D2E/DX2 ! ! D113 D(14,9,10,1) -48.3671 estimate D2E/DX2 ! ! D114 D(14,9,10,5) -71.1008 estimate D2E/DX2 ! ! D115 D(14,9,10,12) 27.9727 estimate D2E/DX2 ! ! D116 D(14,9,10,13) -178.7192 estimate D2E/DX2 ! ! D117 D(2,9,14,1) -0.0052 estimate D2E/DX2 ! ! D118 D(2,9,14,7) 22.7189 estimate D2E/DX2 ! ! D119 D(2,9,14,15) 130.3678 estimate D2E/DX2 ! ! D120 D(2,9,14,16) -76.3814 estimate D2E/DX2 ! ! D121 D(4,9,14,1) -19.5941 estimate D2E/DX2 ! ! D122 D(4,9,14,7) 3.13 estimate D2E/DX2 ! ! D123 D(4,9,14,15) 110.7789 estimate D2E/DX2 ! ! D124 D(4,9,14,16) -95.9703 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 48.3696 estimate D2E/DX2 ! ! D126 D(10,9,14,7) 71.0937 estimate D2E/DX2 ! ! D127 D(10,9,14,15) 178.7426 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -28.0066 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -115.9554 estimate D2E/DX2 ! ! D130 D(11,9,14,7) -93.2313 estimate D2E/DX2 ! ! D131 D(11,9,14,15) 14.4176 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 167.6684 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440379 0.000077 0.304869 2 6 0 -1.070606 1.207922 -0.253742 3 1 0 -1.803553 0.000108 1.317719 4 1 0 -0.895008 1.274812 -1.310053 5 1 0 -1.358262 2.129135 0.218078 6 6 0 -1.070363 -1.207996 -0.253609 7 1 0 -1.358278 -2.129087 0.218302 8 1 0 -0.895319 -1.275013 -1.310014 9 6 0 1.440378 0.000079 -0.304869 10 6 0 1.070605 1.207924 0.253742 11 1 0 1.803548 0.000112 -1.317721 12 1 0 0.895006 1.274811 1.310053 13 1 0 1.358257 2.129139 -0.218076 14 6 0 1.070365 -1.207995 0.253609 15 1 0 1.358280 -2.129086 -0.218300 16 1 0 0.895322 -1.275009 1.310014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381183 0.000000 3 H 1.075993 2.113176 0.000000 4 H 2.128462 1.072895 3.058678 0.000000 5 H 2.132408 1.074241 2.437262 1.810983 0.000000 6 C 1.381394 2.415918 2.113327 2.703915 3.382575 7 H 2.132504 3.382486 2.437306 3.759922 4.258222 8 H 2.128565 2.703960 3.058725 2.549824 3.760000 9 C 2.944578 2.786851 3.627103 2.844181 3.555100 10 C 2.786852 2.200528 3.294184 2.512680 2.597941 11 H 3.627100 3.294180 4.467294 2.984480 4.109558 12 H 2.844180 2.512679 2.984484 3.173185 2.645656 13 H 3.555100 2.597939 4.109559 2.645655 2.751310 14 C 2.786736 3.267693 3.294123 3.531580 4.127460 15 H 3.555212 4.127514 4.109746 4.225607 5.069761 16 H 2.844584 3.532018 2.984947 4.070825 4.226010 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072904 1.810945 0.000000 9 C 2.786735 3.555212 2.844583 0.000000 10 C 3.267693 4.127514 3.532020 1.381184 0.000000 11 H 3.294119 4.109744 2.984943 1.075993 2.113176 12 H 3.531578 4.225604 4.070824 2.128461 1.072894 13 H 4.127459 5.069760 4.226012 2.132409 1.074240 14 C 2.199997 2.597684 2.512632 1.381394 2.415919 15 H 2.597684 2.751419 2.645749 2.132506 3.382487 16 H 2.512633 2.645751 3.173474 2.128564 2.703959 11 12 13 14 15 11 H 0.000000 12 H 3.058677 0.000000 13 H 2.437264 1.810982 0.000000 14 C 2.113328 2.703914 3.382577 0.000000 15 H 2.437309 3.759921 4.258225 1.074245 0.000000 16 H 3.058725 2.549820 3.759999 1.072904 1.810944 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 -1.440379 -0.000077 -0.304869 2 6 0 -1.070606 -1.207922 0.253742 3 1 0 -1.803553 -0.000108 -1.317719 4 1 0 -0.895008 -1.274812 1.310053 5 1 0 -1.358262 -2.129135 -0.218078 6 6 0 -1.070363 1.207996 0.253609 7 1 0 -1.358278 2.129087 -0.218302 8 1 0 -0.895319 1.275013 1.310014 9 6 0 1.440378 -0.000079 0.304869 10 6 0 1.070605 -1.207924 -0.253742 11 1 0 1.803548 -0.000112 1.317721 12 1 0 0.895006 -1.274811 -1.310053 13 1 0 1.358257 -2.129139 0.218076 14 6 0 1.070365 1.207995 -0.253609 15 1 0 1.358280 2.129086 0.218300 16 1 0 0.895322 1.275009 -1.310014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619160 3.6634516 2.3299776 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7190528057 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) = -231.615174157 A.U. after 11 cycles Convg = 0.7142D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03947 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75810 -0.74721 -0.65314 -0.63693 -0.60335 Alpha occ. eigenvalues -- -0.57886 -0.52962 -0.51246 -0.50422 -0.49618 Alpha occ. eigenvalues -- -0.47973 -0.30276 -0.30051 Alpha virt. eigenvalues -- 0.15799 0.16897 0.28181 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31966 0.32722 0.32983 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38745 0.38751 0.41748 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58239 0.58633 0.87531 0.88088 0.88577 Alpha virt. eigenvalues -- 0.93205 0.98207 0.99654 1.06220 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08348 1.11638 1.13242 1.18314 Alpha virt. eigenvalues -- 1.24297 1.30019 1.30331 1.31632 1.33882 Alpha virt. eigenvalues -- 1.34743 1.38110 1.40394 1.41088 1.43299 Alpha virt. eigenvalues -- 1.46201 1.51062 1.60782 1.64798 1.65641 Alpha virt. eigenvalues -- 1.75797 1.86347 1.97258 2.23373 2.26200 Alpha virt. eigenvalues -- 2.66226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272766 0.441466 0.405888 -0.051677 -0.046120 0.441120 2 C 0.441466 5.304100 -0.040904 0.397125 0.389727 -0.106011 3 H 0.405888 -0.040904 0.464216 0.002195 -0.002139 -0.040893 4 H -0.051677 0.397125 0.002195 0.469664 -0.023609 0.000587 5 H -0.046120 0.389727 -0.002139 -0.023609 0.470908 0.003064 6 C 0.441120 -0.106011 -0.040893 0.000587 0.003064 5.304084 7 H -0.046112 0.003065 -0.002139 -0.000016 -0.000058 0.389711 8 H -0.051672 0.000589 0.002195 0.001813 -0.000016 0.397099 9 C -0.038445 -0.036256 0.000026 -0.003745 0.000511 -0.036285 10 C -0.036256 0.096129 0.000131 -0.011840 -0.006558 -0.016849 11 H 0.000026 0.000131 0.000003 0.000266 -0.000007 0.000133 12 H -0.003745 -0.011840 0.000266 0.000524 -0.000246 0.000322 13 H 0.000511 -0.006558 -0.000007 -0.000246 -0.000047 0.000123 14 C -0.036285 -0.016849 0.000133 0.000322 0.000123 0.096616 15 H 0.000512 0.000124 -0.000007 -0.000005 0.000000 -0.006582 16 H -0.003739 0.000322 0.000266 0.000002 -0.000005 -0.011856 7 8 9 10 11 12 1 C -0.046112 -0.051672 -0.038445 -0.036256 0.000026 -0.003745 2 C 0.003065 0.000589 -0.036256 0.096129 0.000131 -0.011840 3 H -0.002139 0.002195 0.000026 0.000131 0.000003 0.000266 4 H -0.000016 0.001813 -0.003745 -0.011840 0.000266 0.000524 5 H -0.000058 -0.000016 0.000511 -0.006558 -0.000007 -0.000246 6 C 0.389711 0.397099 -0.036285 -0.016849 0.000133 0.000322 7 H 0.470946 -0.023612 0.000512 0.000124 -0.000007 -0.000005 8 H -0.023612 0.469707 -0.003739 0.000322 0.000266 0.000002 9 C 0.000512 -0.003739 5.272766 0.441466 0.405888 -0.051677 10 C 0.000124 0.000322 0.441466 5.304100 -0.040904 0.397125 11 H -0.000007 0.000266 0.405888 -0.040904 0.464216 0.002195 12 H -0.000005 0.000002 -0.051677 0.397125 0.002195 0.469664 13 H 0.000000 -0.000005 -0.046120 0.389727 -0.002138 -0.023609 14 C -0.006582 -0.011856 0.441120 -0.106011 -0.040893 0.000587 15 H -0.000046 -0.000245 -0.046112 0.003065 -0.002139 -0.000016 16 H -0.000245 0.000524 -0.051672 0.000589 0.002195 0.001813 13 14 15 16 1 C 0.000511 -0.036285 0.000512 -0.003739 2 C -0.006558 -0.016849 0.000124 0.000322 3 H -0.000007 0.000133 -0.000007 0.000266 4 H -0.000246 0.000322 -0.000005 0.000002 5 H -0.000047 0.000123 0.000000 -0.000005 6 C 0.000123 0.096616 -0.006582 -0.011856 7 H 0.000000 -0.006582 -0.000046 -0.000245 8 H -0.000005 -0.011856 -0.000245 0.000524 9 C -0.046120 0.441120 -0.046112 -0.051672 10 C 0.389727 -0.106011 0.003065 0.000589 11 H -0.002138 -0.040893 -0.002139 0.002195 12 H -0.023609 0.000587 -0.000016 0.001813 13 H 0.470907 0.003064 -0.000058 -0.000016 14 C 0.003064 5.304083 0.389711 0.397099 15 H -0.000058 0.389711 0.470945 -0.023612 16 H -0.000016 0.397099 -0.023612 0.469707 Mulliken atomic charges: 1 1 C -0.248238 2 C -0.414359 3 H 0.210771 4 H 0.218640 5 H 0.214472 6 C -0.414382 7 H 0.214467 8 H 0.218630 9 C -0.248238 10 C -0.414359 11 H 0.210771 12 H 0.218640 13 H 0.214472 14 C -0.414382 15 H 0.214467 16 H 0.218630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 2 C 0.018752 6 C 0.018715 9 C -0.037467 10 C 0.018753 14 C 0.018715 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6219 ZZ= -36.6085 XY= 0.0000 XZ= 1.9068 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2406 YY= 3.1136 ZZ= 2.1270 XY= 0.0000 XZ= 1.9068 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0056 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0043 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9508 YYYY= -307.7437 ZZZZ= -87.0894 XXXY= 0.0001 XXXZ= 13.5727 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.5985 ZZZY= 0.0000 XXYY= -116.4116 XXZZ= -78.7599 YYZZ= -68.7598 XXYZ= 0.0000 YYXZ= 4.1339 ZZXY= 0.0000 N-N= 2.277190528057D+02 E-N=-9.937110576194D+02 KE= 2.311160943271D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003883 0.000000171 0.000010337 2 6 0.010927677 -0.000014352 0.002587646 3 1 -0.000009206 -0.000000622 -0.000004623 4 1 -0.000010101 0.000012322 -0.000003423 5 1 0.000006130 0.000009683 -0.000003558 6 6 0.011075723 0.000014462 0.002620518 7 1 0.000006255 -0.000010259 -0.000005165 8 1 -0.000010428 -0.000011426 -0.000004202 9 6 -0.000003969 0.000000248 -0.000010286 10 6 -0.010928030 -0.000015457 -0.002587700 11 1 0.000009416 -0.000000660 0.000004529 12 1 0.000010154 0.000012482 0.000003773 13 1 -0.000005889 0.000009843 0.000003281 14 6 -0.011075886 0.000015575 -0.002620505 15 1 -0.000006093 -0.000010409 0.000004864 16 1 0.000010364 -0.000011599 0.000004514 ------------------------------------------------------------------- Cartesian Forces: Max 0.011075886 RMS 0.003263792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002343612 RMS 0.000462701 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440315 0.000038 0.304897 2 6 0 -1.070333 1.207960 -0.253718 3 1 0 -1.803495 0.000076 1.317745 4 1 0 -0.894874 1.274896 -1.310129 5 1 0 -1.358143 2.129265 0.218146 6 6 0 -1.070362 -1.208058 -0.253610 7 1 0 -1.358296 -2.129147 0.218292 8 1 0 -0.895329 -1.275071 -1.310030 9 6 0 1.440313 0.000042 -0.304898 10 6 0 1.070332 1.207970 0.253715 11 1 0 1.803488 0.000080 -1.317747 12 1 0 0.894879 1.274880 1.310129 13 1 0 1.358136 2.129274 -0.218146 14 6 0 1.070364 -1.208058 0.253612 15 1 0 1.358298 -2.129146 -0.218287 16 1 0 0.895332 -1.275064 1.310032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 H 1.075993 2.113293 0.000000 4 H 2.128632 1.072973 3.058836 0.000000 5 H 2.132577 1.074380 2.437397 1.811129 0.000000 6 C 1.381410 2.416019 2.113346 2.704087 3.382765 7 H 2.132523 3.382602 2.437332 3.760098 4.258412 8 H 2.128592 2.704046 3.058753 2.549967 3.760190 9 C 2.944463 2.786580 3.627017 2.844089 3.555070 10 C 2.786587 2.199985 3.293941 2.512394 2.597603 11 H 3.627014 3.293931 4.467230 2.984355 4.109539 12 H 2.844089 2.512400 2.984360 3.173164 2.645470 13 H 3.555074 2.597605 4.109545 2.645458 2.751095 14 C 2.786688 3.267585 3.294090 3.531643 4.127545 15 H 3.555191 4.127443 4.109734 4.225684 5.069872 16 H 2.844544 3.531935 2.984913 4.070919 4.226089 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.072917 1.810953 0.000000 9 C 2.786687 3.555191 2.844543 0.000000 10 C 3.267589 4.127449 3.531942 1.381312 0.000000 11 H 3.294085 4.109732 2.984909 1.075993 2.113294 12 H 3.531633 4.225672 4.070912 2.128619 1.072973 13 H 4.127548 5.069875 4.226096 2.132583 1.074377 14 C 2.199995 2.597699 2.512651 1.381412 2.416027 15 H 2.597699 2.751451 2.645785 2.132527 3.382611 16 H 2.512652 2.645788 3.173514 2.128591 2.704051 11 12 13 14 15 11 H 0.000000 12 H 3.058826 0.000000 13 H 2.437403 1.811138 0.000000 14 C 2.113347 2.704071 3.382773 0.000000 15 H 2.437337 3.760081 4.258421 1.074244 0.000000 16 H 3.058752 2.549944 3.760191 1.072916 1.810954 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 -1.440314 -0.000061 -0.304897 2 6 0 -1.070325 -1.207980 0.253718 3 1 0 -1.803494 -0.000101 -1.317745 4 1 0 -0.894866 -1.274915 1.310129 5 1 0 -1.358129 -2.129288 -0.218146 6 6 0 -1.070370 1.208038 0.253610 7 1 0 -1.358310 2.129124 -0.218292 8 1 0 -0.895337 1.275052 1.310030 9 6 0 1.440313 -0.000045 0.304898 10 6 0 1.070340 -1.207975 -0.253715 11 1 0 1.803488 -0.000080 1.317747 12 1 0 0.894888 -1.274886 -1.310129 13 1 0 1.358151 -2.129278 0.218145 14 6 0 1.070356 1.208052 -0.253612 15 1 0 1.358284 2.129143 0.218287 16 1 0 0.895324 1.275058 -1.310032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615333 3.6639606 2.3301027 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7182236894 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) = -231.615185690 A.U. after 8 cycles Convg = 0.4294D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022906 -0.000032623 -0.000043228 2 6 0.010946850 0.000035094 0.002611232 3 1 -0.000007486 0.000003210 -0.000006579 4 1 -0.000029827 0.000004748 0.000051514 5 1 0.000031305 -0.000077305 -0.000050169 6 6 0.010994738 0.000087859 0.002628438 7 1 0.000009650 -0.000010398 -0.000001096 8 1 -0.000002119 -0.000010258 0.000008366 9 6 -0.000023033 -0.000030732 0.000042446 10 6 -0.010947429 0.000024878 -0.002609213 11 1 0.000007676 0.000002746 0.000006241 12 1 0.000029417 0.000007857 -0.000051887 13 1 -0.000030591 -0.000075565 0.000049759 14 6 -0.010994785 0.000091862 -0.002628418 15 1 -0.000009327 -0.000010629 0.000000682 16 1 0.000002054 -0.000010744 -0.000008087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010994785 RMS 0.003256227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002321664 RMS 0.000459475 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440315 0.000116 0.304897 2 6 0 -1.070605 1.207985 -0.253743 3 1 0 -1.803495 0.000141 1.317745 4 1 0 -0.895018 1.274871 -1.310070 5 1 0 -1.358281 2.129195 0.218069 6 6 0 -1.070090 -1.208034 -0.253585 7 1 0 -1.358159 -2.129217 0.218369 8 1 0 -0.895185 -1.275096 -1.310089 9 6 0 1.440313 0.000117 -0.304898 10 6 0 1.070603 1.207987 0.253745 11 1 0 1.803488 0.000144 -1.317747 12 1 0 0.895016 1.274866 1.310071 13 1 0 1.358275 2.129199 -0.218064 14 6 0 1.070092 -1.208040 0.253582 15 1 0 1.358160 -2.129222 -0.218369 16 1 0 0.895196 -1.275078 1.310090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381199 0.000000 3 H 1.075993 2.113194 0.000000 4 H 2.128489 1.072907 3.058705 0.000000 5 H 2.132427 1.074240 2.437288 1.810991 0.000000 6 C 1.381519 2.416019 2.113444 2.704001 3.382692 7 H 2.132674 3.382676 2.437441 3.760111 4.258412 8 H 2.128735 2.704132 3.058884 2.549967 3.760176 9 C 2.944463 2.786803 3.627017 2.844141 3.555079 10 C 2.786804 2.200527 3.294150 2.512699 2.597955 11 H 3.627014 3.294146 4.467230 2.984447 4.109546 12 H 2.844140 2.512699 2.984450 3.173225 2.645693 13 H 3.555078 2.597954 4.109547 2.645691 2.751342 14 C 2.786471 3.267590 3.293881 3.531502 4.127395 15 H 3.555186 4.127602 4.109731 4.225691 5.069876 16 H 2.844493 3.532074 2.984823 4.070913 4.226078 6 7 8 9 10 6 C 0.000000 7 H 1.074385 0.000000 8 H 1.072982 1.811091 0.000000 9 C 2.786464 3.555182 2.844491 0.000000 10 C 3.267584 4.127599 3.532083 1.381202 0.000000 11 H 3.293871 4.109726 2.984817 1.075993 2.113195 12 H 3.531494 4.225683 4.070918 2.128488 1.072907 13 H 4.127388 5.069871 4.226089 2.132430 1.074239 14 C 2.199454 2.597347 2.512346 1.381523 2.416028 15 H 2.597349 2.751205 2.645553 2.132679 3.382684 16 H 2.512353 2.645565 3.173453 2.128722 2.704116 11 12 13 14 15 11 H 0.000000 12 H 3.058704 0.000000 13 H 2.437292 1.810992 0.000000 14 C 2.113445 2.704006 3.382700 0.000000 15 H 2.437447 3.760113 4.258421 1.074382 0.000000 16 H 3.058874 2.549944 3.760159 1.072983 1.811100 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 -1.440314 -0.000093 -0.304897 2 6 0 -1.070613 -1.207965 0.253743 3 1 0 -1.803494 -0.000116 -1.317745 4 1 0 -0.895026 -1.274851 1.310070 5 1 0 -1.358295 -2.129173 -0.218069 6 6 0 -1.070081 1.208054 0.253585 7 1 0 -1.358144 2.129239 -0.218369 8 1 0 -0.895176 1.275115 1.310089 9 6 0 1.440313 -0.000114 0.304898 10 6 0 1.070595 -1.207982 -0.253745 11 1 0 1.803488 -0.000143 1.317747 12 1 0 0.895007 -1.274860 -1.310072 13 1 0 1.358260 -2.129195 0.218064 14 6 0 1.070101 1.208046 -0.253582 15 1 0 1.358174 2.129226 0.218369 16 1 0 0.895205 1.275084 -1.310090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615333 3.6639605 2.3301026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7182222752 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) = -231.615185847 A.U. after 7 cycles Convg = 0.9917D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022898 0.000033211 -0.000043187 2 6 0.010846566 -0.000087860 0.002595601 3 1 -0.000007492 -0.000004450 -0.000006580 4 1 -0.000001779 0.000011158 0.000009146 5 1 0.000009529 0.000009832 0.000000515 6 6 0.011095104 -0.000035188 0.002644001 7 1 0.000031439 0.000076769 -0.000051819 8 1 -0.000030163 -0.000003849 0.000050823 9 6 -0.000023024 0.000031502 0.000042403 10 6 -0.010846794 -0.000091852 -0.002595648 11 1 0.000007683 -0.000004066 0.000006241 12 1 0.000001830 0.000011630 -0.000008832 13 1 -0.000009129 0.000010067 -0.000000903 14 6 -0.011095501 -0.000024965 -0.002641912 15 1 -0.000030800 0.000075033 0.000051383 16 1 0.000029636 -0.000006971 -0.000051232 ------------------------------------------------------------------- Cartesian Forces: Max 0.011095501 RMS 0.003256433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002332151 RMS 0.000459491 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02328 0.00454 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03355 0.03812 0.03855 0.03919 Eigenvalues --- 0.04143 0.04219 0.04426 0.04914 0.04927 Eigenvalues --- 0.05011 0.05097 0.05631 0.05876 0.06217 Eigenvalues --- 0.06547 0.06582 0.06712 0.09483 0.09883 Eigenvalues --- 0.10292 0.10374 0.12327 0.25378 0.25542 Eigenvalues --- 0.25728 0.26712 0.27798 0.28262 0.28828 Eigenvalues --- 0.28833 0.32190 0.32759 0.33120 0.33527 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R16 R21 1 -0.31211 0.31138 -0.23785 0.23732 -0.23700 R13 R25 R15 R22 R12 1 0.23648 -0.16386 0.16338 -0.16108 0.16060 RFO step: Lambda0=1.313576404D-07 Lambda=-5.00085939D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853513 RMS(Int)= 0.00010923 Iteration 2 RMS(Cart)= 0.00007569 RMS(Int)= 0.00007486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61006 0.00060 0.00000 0.00296 0.00284 2.61289 R2 2.03333 0.00000 0.00000 -0.00130 -0.00130 2.03203 R3 2.61046 0.00061 0.00000 0.00284 0.00272 2.61317 R4 5.26639 -0.00134 0.00000 -0.07048 -0.07043 5.19596 R5 5.37472 -0.00056 0.00000 -0.03443 -0.03443 5.34030 R6 5.26617 -0.00135 0.00000 -0.07010 -0.07005 5.19612 R7 5.37549 -0.00056 0.00000 -0.03434 -0.03433 5.34115 R8 2.02748 0.00039 0.00000 0.00084 0.00085 2.02833 R9 2.03002 0.00059 0.00000 0.00069 0.00065 2.03067 R10 5.26639 -0.00136 0.00000 -0.07094 -0.07090 5.19549 R11 4.15840 -0.00231 0.00000 -0.10240 -0.10240 4.05599 R12 4.74828 -0.00110 0.00000 -0.05889 -0.05889 4.68938 R13 4.90939 -0.00136 0.00000 -0.07411 -0.07407 4.83532 R14 5.37472 -0.00056 0.00000 -0.03529 -0.03528 5.33944 R15 4.74828 -0.00113 0.00000 -0.05998 -0.06000 4.68828 R16 4.90940 -0.00137 0.00000 -0.07421 -0.07418 4.83522 R17 2.03003 0.00060 0.00000 0.00069 0.00065 2.03068 R18 2.02750 0.00039 0.00000 0.00084 0.00085 2.02834 R19 5.26617 -0.00137 0.00000 -0.07055 -0.07051 5.19566 R20 4.15739 -0.00234 0.00000 -0.10149 -0.10149 4.05590 R21 4.90891 -0.00138 0.00000 -0.07337 -0.07334 4.83557 R22 4.74819 -0.00112 0.00000 -0.05834 -0.05833 4.68985 R23 4.90891 -0.00139 0.00000 -0.07347 -0.07345 4.83547 R24 5.37548 -0.00056 0.00000 -0.03519 -0.03518 5.34030 R25 4.74819 -0.00115 0.00000 -0.05942 -0.05943 4.68875 R26 2.61006 0.00063 0.00000 0.00296 0.00284 2.61290 R27 2.03333 0.00000 0.00000 -0.00118 -0.00118 2.03215 R28 2.61046 0.00063 0.00000 0.00284 0.00273 2.61318 R29 2.02748 0.00039 0.00000 0.00086 0.00088 2.02836 R30 2.03002 0.00058 0.00000 0.00065 0.00060 2.03062 R31 2.03003 0.00059 0.00000 0.00065 0.00060 2.03063 R32 2.02749 0.00039 0.00000 0.00086 0.00088 2.02838 A1 2.06127 0.00003 0.00000 -0.00002 -0.00004 2.06123 A2 2.12887 -0.00015 0.00000 -0.00485 -0.00500 2.12387 A3 1.70163 0.00000 0.00000 -0.00333 -0.00330 1.69832 A4 1.89134 0.00001 0.00000 -0.00384 -0.00389 1.88745 A5 2.06121 0.00003 0.00000 0.00001 -0.00001 2.06120 A6 1.89797 0.00006 0.00000 0.00126 0.00126 1.89923 A7 1.51522 -0.00008 0.00000 -0.00231 -0.00229 1.51293 A8 1.89803 0.00006 0.00000 0.00127 0.00126 1.89929 A9 1.51531 -0.00008 0.00000 -0.00229 -0.00227 1.51304 A10 1.70144 -0.00001 0.00000 -0.00315 -0.00312 1.69832 A11 1.89115 0.00001 0.00000 -0.00364 -0.00369 1.88746 A12 0.89665 0.00044 0.00000 0.01262 0.01271 0.90937 A13 1.00147 0.00042 0.00000 0.01190 0.01193 1.01339 A14 1.00155 0.00042 0.00000 0.01188 0.01191 1.01346 A15 0.92955 0.00033 0.00000 0.00920 0.00917 0.93872 A16 2.09039 -0.00001 0.00000 -0.00146 -0.00172 2.08867 A17 2.09509 -0.00020 0.00000 -0.00802 -0.00817 2.08692 A18 1.44005 0.00001 0.00000 0.00329 0.00326 1.44331 A19 2.15897 0.00038 0.00000 0.01439 0.01446 2.17343 A20 2.00731 -0.00016 0.00000 -0.00722 -0.00759 1.99972 A21 2.07493 0.00061 0.00000 0.02306 0.02306 2.09799 A22 1.40848 0.00024 0.00000 0.01134 0.01129 1.41977 A23 2.24081 0.00051 0.00000 0.01846 0.01854 2.25935 A24 1.48399 0.00010 0.00000 0.00512 0.00511 1.48909 A25 1.51100 0.00014 0.00000 0.00911 0.00909 1.52009 A26 0.82046 0.00040 0.00000 0.01175 0.01182 0.83228 A27 0.81147 0.00041 0.00000 0.01092 0.01101 0.82247 A28 0.72372 0.00035 0.00000 0.00928 0.00931 0.73303 A29 2.09493 -0.00020 0.00000 -0.00796 -0.00810 2.08683 A30 2.09024 -0.00001 0.00000 -0.00144 -0.00169 2.08854 A31 1.44007 0.00001 0.00000 0.00316 0.00314 1.44321 A32 2.15919 0.00039 0.00000 0.01416 0.01423 2.17341 A33 2.00723 -0.00016 0.00000 -0.00719 -0.00754 1.99968 A34 2.24114 0.00052 0.00000 0.01835 0.01843 2.25957 A35 1.51134 0.00014 0.00000 0.00908 0.00906 1.52039 A36 1.48412 0.00010 0.00000 0.00510 0.00510 1.48922 A37 1.40879 0.00024 0.00000 0.01125 0.01120 1.41999 A38 2.07537 0.00062 0.00000 0.02287 0.02286 2.09823 A39 0.81156 0.00041 0.00000 0.01083 0.01091 0.82247 A40 0.82053 0.00040 0.00000 0.01166 0.01172 0.83225 A41 0.72375 0.00036 0.00000 0.00919 0.00922 0.73297 A42 0.89665 0.00043 0.00000 0.01270 0.01279 0.90945 A43 1.00147 0.00043 0.00000 0.01236 0.01240 1.01387 A44 1.89797 0.00006 0.00000 0.00114 0.00113 1.89910 A45 1.70144 0.00000 0.00000 -0.00296 -0.00293 1.69851 A46 1.00155 0.00043 0.00000 0.01235 0.01238 1.01394 A47 0.92955 0.00036 0.00000 0.01007 0.01007 0.93962 A48 1.51522 -0.00008 0.00000 -0.00249 -0.00247 1.51275 A49 1.89115 0.00003 0.00000 -0.00303 -0.00307 1.88808 A50 1.70163 0.00000 0.00000 -0.00314 -0.00311 1.69851 A51 1.89803 0.00006 0.00000 0.00114 0.00113 1.89916 A52 1.89134 0.00003 0.00000 -0.00323 -0.00327 1.88807 A53 1.51530 -0.00008 0.00000 -0.00248 -0.00246 1.51285 A54 2.06127 0.00002 0.00000 0.00001 -0.00001 2.06126 A55 2.12887 -0.00013 0.00000 -0.00484 -0.00498 2.12389 A56 2.06121 0.00002 0.00000 0.00004 0.00002 2.06123 A57 0.82046 0.00041 0.00000 0.01198 0.01206 0.83252 A58 0.81146 0.00040 0.00000 0.01090 0.01099 0.82245 A59 1.44005 -0.00001 0.00000 0.00312 0.00309 1.44314 A60 2.24081 0.00051 0.00000 0.01846 0.01854 2.25935 A61 0.72372 0.00034 0.00000 0.00919 0.00922 0.73294 A62 2.07493 0.00063 0.00000 0.02379 0.02381 2.09874 A63 1.48398 0.00009 0.00000 0.00480 0.00478 1.48877 A64 2.15896 0.00037 0.00000 0.01419 0.01426 2.17322 A65 1.40848 0.00027 0.00000 0.01221 0.01218 1.42066 A66 1.51100 0.00015 0.00000 0.00916 0.00915 1.52015 A67 2.09039 -0.00008 0.00000 -0.00232 -0.00262 2.08777 A68 2.09509 -0.00018 0.00000 -0.00809 -0.00823 2.08686 A69 2.00731 -0.00011 0.00000 -0.00648 -0.00684 2.00047 A70 0.81156 0.00041 0.00000 0.01081 0.01090 0.82245 A71 0.82053 0.00041 0.00000 0.01189 0.01196 0.83250 A72 1.44007 0.00000 0.00000 0.00300 0.00297 1.44304 A73 2.24114 0.00052 0.00000 0.01835 0.01843 2.25957 A74 0.72375 0.00035 0.00000 0.00910 0.00913 0.73288 A75 2.15919 0.00038 0.00000 0.01396 0.01402 2.17321 A76 1.51134 0.00015 0.00000 0.00913 0.00912 1.52045 A77 1.40879 0.00027 0.00000 0.01211 0.01209 1.42088 A78 1.48412 0.00009 0.00000 0.00479 0.00477 1.48889 A79 2.07537 0.00064 0.00000 0.02359 0.02361 2.09898 A80 2.09493 -0.00019 0.00000 -0.00803 -0.00816 2.08677 A81 2.09024 -0.00008 0.00000 -0.00230 -0.00258 2.08765 A82 2.00723 -0.00011 0.00000 -0.00645 -0.00680 2.00043 D1 -2.92696 0.00045 0.00000 0.02013 0.02010 -2.90686 D2 -0.25123 -0.00047 0.00000 -0.02226 -0.02221 -0.27344 D3 2.02384 0.00008 0.00000 -0.00056 -0.00056 2.02328 D4 1.62706 -0.00013 0.00000 -0.00432 -0.00435 1.62272 D5 0.48822 0.00082 0.00000 0.04053 0.04049 0.52871 D6 -3.11924 -0.00010 0.00000 -0.00185 -0.00182 -3.12105 D7 -0.84416 0.00045 0.00000 0.01984 0.01983 -0.82433 D8 -1.24094 0.00024 0.00000 0.01609 0.01605 -1.22490 D9 1.33229 0.00037 0.00000 0.02080 0.02077 1.35307 D10 -2.27517 -0.00056 0.00000 -0.02158 -0.02154 -2.29670 D11 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D12 -0.39687 -0.00021 0.00000 -0.00364 -0.00367 -0.40054 D13 1.67416 0.00053 0.00000 0.02509 0.02507 1.69923 D14 -1.93329 -0.00040 0.00000 -0.01729 -0.01724 -1.95054 D15 0.34178 0.00015 0.00000 0.00440 0.00441 0.34619 D16 -0.05500 -0.00006 0.00000 0.00065 0.00062 -0.05438 D17 3.11965 0.00011 0.00000 0.00159 0.00156 3.12120 D18 -0.48881 -0.00083 0.00000 -0.04036 -0.04032 -0.52913 D19 0.84421 -0.00045 0.00000 -0.01991 -0.01990 0.82431 D20 1.24082 -0.00024 0.00000 -0.01617 -0.01613 1.22469 D21 0.25163 0.00048 0.00000 0.02200 0.02196 0.27359 D22 2.92636 -0.00046 0.00000 -0.01994 -0.01992 2.90644 D23 -2.02381 -0.00008 0.00000 0.00050 0.00050 -2.02331 D24 -1.62720 0.00013 0.00000 0.00424 0.00427 -1.62293 D25 2.27535 0.00056 0.00000 0.02146 0.02142 2.29677 D26 -1.33311 -0.00038 0.00000 -0.02049 -0.02046 -1.35357 D27 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D28 0.39652 0.00021 0.00000 0.00370 0.00373 0.40025 D29 1.93346 0.00041 0.00000 0.01714 0.01710 1.95055 D30 -1.67500 -0.00053 0.00000 -0.02480 -0.02478 -1.69978 D31 -0.34198 -0.00015 0.00000 -0.00435 -0.00436 -0.34634 D32 0.05463 0.00006 0.00000 -0.00062 -0.00059 0.05404 D33 -2.46700 0.00005 0.00000 0.00286 0.00287 -2.46412 D34 -1.45199 0.00013 0.00000 0.00438 0.00439 -1.44760 D35 2.14885 0.00005 0.00000 -0.00098 -0.00099 2.14786 D36 -1.99311 -0.00002 0.00000 -0.00251 -0.00254 -1.99566 D37 1.66752 -0.00001 0.00000 0.00392 0.00394 1.67146 D38 2.68252 0.00008 0.00000 0.00543 0.00546 2.68798 D39 0.00018 0.00000 0.00000 0.00008 0.00008 0.00026 D40 2.14140 -0.00007 0.00000 -0.00146 -0.00148 2.13993 D41 2.08135 -0.00008 0.00000 -0.00050 -0.00052 2.08082 D42 3.09635 0.00001 0.00000 0.00102 0.00100 3.09735 D43 0.41401 -0.00007 0.00000 -0.00434 -0.00439 0.40962 D44 2.55523 -0.00014 0.00000 -0.00587 -0.00594 2.54929 D45 2.53622 -0.00004 0.00000 0.00033 0.00031 2.53653 D46 -2.73197 0.00005 0.00000 0.00185 0.00183 -2.73014 D47 0.86888 -0.00004 0.00000 -0.00351 -0.00356 0.86533 D48 3.01010 -0.00010 0.00000 -0.00504 -0.00511 3.00499 D49 -2.68247 -0.00008 0.00000 -0.00548 -0.00551 -2.68798 D50 -1.66751 0.00001 0.00000 -0.00400 -0.00403 -1.67153 D51 0.00018 0.00001 0.00000 -0.00023 -0.00023 -0.00005 D52 -2.14096 0.00007 0.00000 0.00135 0.00138 -2.13959 D53 1.45187 -0.00013 0.00000 -0.00430 -0.00431 1.44755 D54 2.46683 -0.00005 0.00000 -0.00282 -0.00283 2.46400 D55 -2.14867 -0.00005 0.00000 0.00095 0.00096 -2.14770 D56 1.99337 0.00002 0.00000 0.00254 0.00257 1.99594 D57 -3.09660 -0.00001 0.00000 -0.00094 -0.00092 -3.09752 D58 -2.08163 0.00008 0.00000 0.00054 0.00056 -2.08107 D59 -0.41394 0.00008 0.00000 0.00431 0.00436 -0.40958 D60 -2.55509 0.00014 0.00000 0.00590 0.00597 -2.54912 D61 2.73173 -0.00005 0.00000 -0.00181 -0.00178 2.72995 D62 -2.53649 0.00004 0.00000 -0.00033 -0.00030 -2.53680 D63 -0.86880 0.00004 0.00000 0.00344 0.00350 -0.86531 D64 -3.00995 0.00010 0.00000 0.00503 0.00510 -3.00485 D65 0.41401 -0.00007 0.00000 -0.00452 -0.00456 0.40945 D66 0.86888 -0.00004 0.00000 -0.00384 -0.00389 0.86499 D67 2.14885 0.00005 0.00000 -0.00121 -0.00122 2.14763 D68 0.00018 0.00001 0.00000 -0.00023 -0.00023 -0.00005 D69 2.55523 -0.00014 0.00000 -0.00582 -0.00588 2.54935 D70 3.01010 -0.00011 0.00000 -0.00514 -0.00521 3.00489 D71 -1.99312 -0.00002 0.00000 -0.00251 -0.00254 -1.99566 D72 2.14140 -0.00007 0.00000 -0.00153 -0.00155 2.13985 D73 2.08135 -0.00009 0.00000 -0.00084 -0.00086 2.08048 D74 2.53622 -0.00006 0.00000 -0.00017 -0.00019 2.53602 D75 -2.46700 0.00003 0.00000 0.00247 0.00248 -2.46452 D76 1.66752 -0.00001 0.00000 0.00344 0.00347 1.67099 D77 3.09635 0.00001 0.00000 0.00093 0.00091 3.09726 D78 -2.73197 0.00004 0.00000 0.00160 0.00158 -2.73039 D79 -1.45200 0.00013 0.00000 0.00424 0.00425 -1.44775 D80 2.68252 0.00008 0.00000 0.00521 0.00524 2.68776 D81 -2.01859 -0.00006 0.00000 0.00025 0.00018 -2.01841 D82 -0.94694 0.00032 0.00000 0.01108 0.01126 -0.93567 D83 -0.41394 0.00007 0.00000 0.00449 0.00454 -0.40941 D84 -0.86880 0.00004 0.00000 0.00378 0.00383 -0.86497 D85 0.00018 0.00000 0.00000 0.00008 0.00008 0.00026 D86 -2.14866 -0.00005 0.00000 0.00118 0.00119 -2.14748 D87 -2.55509 0.00014 0.00000 0.00584 0.00591 -2.54918 D88 -3.00995 0.00011 0.00000 0.00513 0.00521 -3.00474 D89 -2.14096 0.00007 0.00000 0.00143 0.00145 -2.13951 D90 1.99338 0.00002 0.00000 0.00253 0.00256 1.99594 D91 -3.09660 -0.00001 0.00000 -0.00085 -0.00083 -3.09743 D92 2.73173 -0.00004 0.00000 -0.00156 -0.00153 2.73020 D93 -2.68247 -0.00008 0.00000 -0.00526 -0.00529 -2.68776 D94 1.45187 -0.00013 0.00000 -0.00416 -0.00418 1.44769 D95 -2.08163 0.00009 0.00000 0.00088 0.00090 -2.08073 D96 -2.53649 0.00006 0.00000 0.00017 0.00020 -2.53629 D97 -1.66751 0.00001 0.00000 -0.00353 -0.00356 -1.67106 D98 2.46683 -0.00003 0.00000 -0.00243 -0.00244 2.46439 D99 2.01844 0.00007 0.00000 -0.00028 -0.00022 2.01822 D100 0.94685 -0.00033 0.00000 -0.01097 -0.01114 0.93571 D101 -0.00009 0.00000 0.00000 -0.00004 -0.00004 -0.00013 D102 -0.39687 -0.00019 0.00000 -0.00380 -0.00384 -0.40070 D103 1.33229 0.00037 0.00000 0.02104 0.02100 1.35329 D104 -2.27516 -0.00055 0.00000 -0.02160 -0.02156 -2.29673 D105 0.34178 0.00015 0.00000 0.00409 0.00410 0.34588 D106 -0.05500 -0.00004 0.00000 0.00033 0.00030 -0.05469 D107 1.67416 0.00052 0.00000 0.02517 0.02514 1.69930 D108 -1.93329 -0.00041 0.00000 -0.01747 -0.01742 -1.95071 D109 2.02384 0.00008 0.00000 -0.00073 -0.00072 2.02311 D110 1.62706 -0.00011 0.00000 -0.00450 -0.00452 1.62254 D111 -2.92697 0.00045 0.00000 0.02034 0.02031 -2.90666 D112 -0.25123 -0.00047 0.00000 -0.02229 -0.02225 -0.27348 D113 -0.84417 0.00045 0.00000 0.01936 0.01936 -0.82481 D114 -1.24094 0.00026 0.00000 0.01560 0.01556 -1.22538 D115 0.48822 0.00082 0.00000 0.04044 0.04040 0.52861 D116 -3.11924 -0.00010 0.00000 -0.00220 -0.00216 -3.12140 D117 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D118 0.39652 0.00019 0.00000 0.00386 0.00389 0.40041 D119 2.27535 0.00056 0.00000 0.02148 0.02144 2.29679 D120 -1.33311 -0.00038 0.00000 -0.02072 -0.02068 -1.35379 D121 -0.34198 -0.00015 0.00000 -0.00405 -0.00405 -0.34603 D122 0.05463 0.00005 0.00000 -0.00030 -0.00027 0.05435 D123 1.93346 0.00041 0.00000 0.01732 0.01728 1.95073 D124 -1.67500 -0.00053 0.00000 -0.02488 -0.02485 -1.69985 D125 0.84421 -0.00045 0.00000 -0.01943 -0.01942 0.82479 D126 1.24082 -0.00025 0.00000 -0.01568 -0.01564 1.22518 D127 3.11965 0.00011 0.00000 0.00194 0.00191 3.12156 D128 -0.48881 -0.00083 0.00000 -0.04026 -0.04022 -0.52903 D129 -2.02380 -0.00008 0.00000 0.00067 0.00067 -2.02314 D130 -1.62719 0.00012 0.00000 0.00442 0.00444 -1.62275 D131 0.25163 0.00048 0.00000 0.02204 0.02200 0.27363 D132 2.92637 -0.00046 0.00000 -0.02016 -0.02013 2.90624 Item Value Threshold Converged? Maximum Force 0.002344 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.051085 0.001800 NO RMS Displacement 0.008532 0.001200 NO Predicted change in Energy=-2.045406D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426095 0.000063 0.304504 2 6 0 -1.043659 1.207524 -0.250109 3 1 0 -1.790003 0.000111 1.316359 4 1 0 -0.884740 1.279172 -1.309202 5 1 0 -1.344431 2.125912 0.219817 6 6 0 -1.043654 -1.207602 -0.250030 7 1 0 -1.344617 -2.125883 0.219994 8 1 0 -0.885137 -1.279342 -1.309185 9 6 0 1.425735 0.000068 -0.304662 10 6 0 1.043572 1.207540 0.250127 11 1 0 1.789452 0.000114 -1.316653 12 1 0 0.885293 1.278241 1.309397 13 1 0 1.344413 2.125870 -0.219804 14 6 0 1.043568 -1.207610 0.250048 15 1 0 1.344607 -2.125834 -0.219981 16 1 0 0.885692 -1.278411 1.309381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382684 0.000000 3 H 1.075305 2.113930 0.000000 4 H 2.129139 1.073344 3.057625 0.000000 5 H 2.129101 1.074583 2.433098 1.807258 0.000000 6 C 1.382832 2.415126 2.114044 2.707609 3.379872 7 H 2.129185 3.379819 2.433154 3.760894 4.251795 8 H 2.129203 2.707633 3.057657 2.558514 3.760924 9 C 2.916165 2.749334 3.601205 2.825509 3.531022 10 C 2.749583 2.146338 3.259429 2.480932 2.558688 11 H 3.601096 3.259122 4.443563 2.964346 4.086684 12 H 2.825963 2.481515 2.964941 3.160709 2.622480 13 H 3.531242 2.558743 4.086956 2.621604 2.724546 14 C 2.749668 3.231029 3.259560 3.511939 4.100710 15 H 3.531474 4.100732 4.087268 4.213129 5.049920 16 H 2.826417 3.512020 2.965470 4.066035 4.213077 6 7 8 9 10 6 C 0.000000 7 H 1.074589 0.000000 8 H 1.073352 1.807247 0.000000 9 C 2.749424 3.531257 2.825967 0.000000 10 C 3.231033 4.100739 3.512258 1.382688 0.000000 11 H 3.259256 4.086996 2.964877 1.075368 2.114004 12 H 3.511704 4.212762 4.066034 2.128612 1.073361 13 H 4.100708 5.049921 4.213445 2.129048 1.074556 14 C 2.146292 2.558819 2.481181 1.382838 2.415149 15 H 2.558875 2.724977 2.621960 2.129134 3.379793 16 H 2.481764 2.622833 3.161128 2.128682 2.706824 11 12 13 14 15 11 H 0.000000 12 H 3.057327 0.000000 13 H 2.433100 1.807684 0.000000 14 C 2.114117 2.706793 3.379845 0.000000 15 H 2.433153 3.760012 4.251703 1.074563 0.000000 16 H 3.057362 2.556652 3.760047 1.073371 1.807672 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 -1.427190 -0.000078 -0.299065 2 6 0 -1.042628 -1.207536 0.254082 3 1 0 -1.794963 -0.000129 -1.309522 4 1 0 -0.879661 -1.279183 1.312560 5 1 0 -1.345186 -2.125926 -0.214691 6 6 0 -1.042642 1.207590 0.254003 7 1 0 -1.345407 2.125869 -0.214867 8 1 0 -0.880080 1.279332 1.312545 9 6 0 1.426947 -0.000059 0.299197 10 6 0 1.042676 -1.207534 -0.254127 11 1 0 1.794529 -0.000103 1.309791 12 1 0 0.880351 -1.278237 -1.312784 13 1 0 1.345319 -2.125862 0.214651 14 6 0 1.042653 1.207615 -0.254047 15 1 0 1.345478 2.125842 0.214827 16 1 0 0.880729 1.278415 -1.312770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683338 3.7769522 2.3749979 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 228.9771086957 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) = -231.617166028 A.U. after 11 cycles Convg = 0.6108D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000699579 -0.000045144 -0.000532355 2 6 0.007834394 0.000480218 0.002197942 3 1 -0.000158737 -0.000001236 0.000445373 4 1 0.000387629 -0.000284360 0.000096744 5 1 0.000398071 0.000301842 0.000149828 6 6 0.007888518 -0.000434440 0.002237698 7 1 0.000402622 -0.000299828 0.000149816 8 1 0.000401073 0.000283213 0.000100688 9 6 0.000769937 -0.000046353 0.000399362 10 6 -0.007807230 0.000325015 -0.002163869 11 1 0.000132626 -0.000001077 -0.000414759 12 1 -0.000425689 -0.000176282 -0.000116530 13 1 -0.000409694 0.000330531 -0.000112601 14 6 -0.007860381 -0.000280794 -0.002203788 15 1 -0.000414639 -0.000327223 -0.000112256 16 1 -0.000438919 0.000175916 -0.000121293 ------------------------------------------------------------------- Cartesian Forces: Max 0.007888518 RMS 0.002373254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001758415 RMS 0.000361247 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 --- -0.02322 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03820 0.03953 Eigenvalues --- 0.04164 0.04200 0.04438 0.04932 0.04939 Eigenvalues --- 0.04967 0.05135 0.05664 0.05906 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09516 0.09957 Eigenvalues --- 0.10323 0.10424 0.12444 0.25155 0.25345 Eigenvalues --- 0.25470 0.26570 0.27523 0.28015 0.28537 Eigenvalues --- 0.28641 0.32051 0.32615 0.32934 0.33393 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R16 R21 1 -0.31232 0.31215 -0.23738 0.23726 -0.23651 R13 R25 R15 R22 R12 1 0.23639 -0.16373 0.16363 -0.16093 0.16084 RFO step: Lambda0=1.258213212D-08 Lambda=-3.03147947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00857350 RMS(Int)= 0.00010102 Iteration 2 RMS(Cart)= 0.00007247 RMS(Int)= 0.00006721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 0.00078 0.00000 0.00472 0.00461 2.61750 R2 2.03203 0.00047 0.00000 0.00071 0.00071 2.03274 R3 2.61317 0.00075 0.00000 0.00462 0.00450 2.61767 R4 5.19596 -0.00071 0.00000 -0.06485 -0.06482 5.13114 R5 5.34030 -0.00042 0.00000 -0.03760 -0.03755 5.30274 R6 5.19612 -0.00073 0.00000 -0.06476 -0.06473 5.13139 R7 5.34115 -0.00043 0.00000 -0.03768 -0.03763 5.30352 R8 2.02833 0.00031 0.00000 0.00135 0.00131 2.02963 R9 2.03067 0.00062 0.00000 0.00134 0.00127 2.03193 R10 5.19549 -0.00071 0.00000 -0.06518 -0.06516 5.13033 R11 4.05599 -0.00175 0.00000 -0.10069 -0.10073 3.95526 R12 4.68938 -0.00099 0.00000 -0.06446 -0.06443 4.62495 R13 4.83532 -0.00110 0.00000 -0.07492 -0.07489 4.76043 R14 5.33944 -0.00043 0.00000 -0.03872 -0.03868 5.30076 R15 4.68828 -0.00100 0.00000 -0.06525 -0.06523 4.62305 R16 4.83522 -0.00110 0.00000 -0.07477 -0.07474 4.76048 R17 2.03068 0.00062 0.00000 0.00132 0.00125 2.03193 R18 2.02834 0.00031 0.00000 0.00136 0.00131 2.02965 R19 5.19566 -0.00073 0.00000 -0.06509 -0.06507 5.13059 R20 4.05590 -0.00176 0.00000 -0.10040 -0.10044 3.95547 R21 4.83557 -0.00111 0.00000 -0.07469 -0.07466 4.76091 R22 4.68985 -0.00100 0.00000 -0.06437 -0.06434 4.62551 R23 4.83547 -0.00110 0.00000 -0.07454 -0.07452 4.76095 R24 5.34030 -0.00044 0.00000 -0.03880 -0.03875 5.30155 R25 4.68875 -0.00101 0.00000 -0.06516 -0.06514 4.62361 R26 2.61290 0.00079 0.00000 0.00472 0.00462 2.61752 R27 2.03215 0.00044 0.00000 0.00067 0.00067 2.03282 R28 2.61318 0.00076 0.00000 0.00462 0.00451 2.61769 R29 2.02836 0.00032 0.00000 0.00134 0.00130 2.02966 R30 2.03062 0.00063 0.00000 0.00134 0.00127 2.03188 R31 2.03063 0.00063 0.00000 0.00133 0.00125 2.03188 R32 2.02838 0.00033 0.00000 0.00134 0.00130 2.02968 A1 2.06123 0.00000 0.00000 -0.00063 -0.00064 2.06059 A2 2.12387 -0.00009 0.00000 -0.00460 -0.00480 2.11907 A3 1.69832 0.00000 0.00000 -0.00411 -0.00408 1.69424 A4 1.88745 -0.00003 0.00000 -0.00517 -0.00521 1.88224 A5 2.06120 0.00000 0.00000 -0.00063 -0.00065 2.06055 A6 1.89923 0.00006 0.00000 0.00176 0.00176 1.90099 A7 1.51293 -0.00004 0.00000 -0.00186 -0.00185 1.51109 A8 1.89929 0.00006 0.00000 0.00175 0.00175 1.90104 A9 1.51304 -0.00004 0.00000 -0.00187 -0.00186 1.51118 A10 1.69832 0.00000 0.00000 -0.00404 -0.00402 1.69431 A11 1.88746 -0.00003 0.00000 -0.00511 -0.00515 1.88231 A12 0.90937 0.00040 0.00000 0.01264 0.01271 0.92208 A13 1.01339 0.00036 0.00000 0.01171 0.01174 1.02514 A14 1.01346 0.00036 0.00000 0.01170 0.01173 1.02519 A15 0.93872 0.00027 0.00000 0.00869 0.00867 0.94739 A16 2.08867 -0.00019 0.00000 -0.00494 -0.00513 2.08354 A17 2.08692 -0.00006 0.00000 -0.00557 -0.00573 2.08119 A18 1.44331 0.00000 0.00000 0.00407 0.00405 1.44736 A19 2.17343 0.00039 0.00000 0.01633 0.01642 2.18985 A20 1.99972 0.00002 0.00000 -0.00584 -0.00613 1.99360 A21 2.09799 0.00042 0.00000 0.02023 0.02029 2.11828 A22 1.41977 0.00014 0.00000 0.00905 0.00901 1.42878 A23 2.25935 0.00032 0.00000 0.01678 0.01685 2.27620 A24 1.48909 0.00002 0.00000 0.00473 0.00470 1.49379 A25 1.52009 -0.00006 0.00000 0.00592 0.00588 1.52597 A26 0.83228 0.00032 0.00000 0.01155 0.01162 0.84390 A27 0.82247 0.00041 0.00000 0.01181 0.01190 0.83438 A28 0.73303 0.00035 0.00000 0.01040 0.01046 0.74349 A29 2.08683 -0.00006 0.00000 -0.00555 -0.00571 2.08113 A30 2.08854 -0.00019 0.00000 -0.00490 -0.00509 2.08345 A31 1.44321 0.00001 0.00000 0.00406 0.00403 1.44724 A32 2.17341 0.00040 0.00000 0.01625 0.01635 2.18976 A33 1.99968 0.00002 0.00000 -0.00584 -0.00612 1.99357 A34 2.25957 0.00032 0.00000 0.01673 0.01680 2.27637 A35 1.52039 -0.00005 0.00000 0.00591 0.00587 1.52626 A36 1.48922 0.00002 0.00000 0.00472 0.00470 1.49391 A37 1.41999 0.00014 0.00000 0.00898 0.00894 1.42893 A38 2.09823 0.00042 0.00000 0.02013 0.02018 2.11841 A39 0.82247 0.00040 0.00000 0.01176 0.01186 0.83433 A40 0.83225 0.00032 0.00000 0.01152 0.01159 0.84384 A41 0.73297 0.00035 0.00000 0.01037 0.01043 0.74340 A42 0.90945 0.00040 0.00000 0.01275 0.01282 0.92227 A43 1.01387 0.00035 0.00000 0.01200 0.01204 1.02591 A44 1.89910 0.00006 0.00000 0.00161 0.00161 1.90071 A45 1.69851 -0.00001 0.00000 -0.00390 -0.00388 1.69463 A46 1.01394 0.00035 0.00000 0.01199 0.01202 1.02596 A47 0.93962 0.00026 0.00000 0.00913 0.00913 0.94875 A48 1.51275 -0.00004 0.00000 -0.00209 -0.00208 1.51067 A49 1.88808 -0.00003 0.00000 -0.00472 -0.00475 1.88332 A50 1.69851 -0.00001 0.00000 -0.00397 -0.00394 1.69457 A51 1.89916 0.00006 0.00000 0.00160 0.00160 1.90076 A52 1.88807 -0.00003 0.00000 -0.00478 -0.00482 1.88325 A53 1.51285 -0.00004 0.00000 -0.00210 -0.00209 1.51076 A54 2.06126 0.00000 0.00000 -0.00050 -0.00053 2.06073 A55 2.12389 -0.00010 0.00000 -0.00478 -0.00496 2.11893 A56 2.06123 0.00000 0.00000 -0.00051 -0.00054 2.06069 A57 0.83252 0.00031 0.00000 0.01160 0.01168 0.84419 A58 0.82245 0.00040 0.00000 0.01177 0.01186 0.83431 A59 1.44314 0.00000 0.00000 0.00395 0.00393 1.44707 A60 2.25935 0.00031 0.00000 0.01663 0.01670 2.27604 A61 0.73294 0.00035 0.00000 0.01043 0.01050 0.74343 A62 2.09874 0.00041 0.00000 0.02080 0.02087 2.11961 A63 1.48877 0.00003 0.00000 0.00453 0.00450 1.49326 A64 2.17322 0.00039 0.00000 0.01614 0.01622 2.18944 A65 1.42066 0.00013 0.00000 0.00954 0.00951 1.43017 A66 1.52015 -0.00006 0.00000 0.00585 0.00581 1.52596 A67 2.08777 -0.00018 0.00000 -0.00503 -0.00525 2.08252 A68 2.08686 -0.00005 0.00000 -0.00559 -0.00574 2.08112 A69 2.00047 0.00000 0.00000 -0.00583 -0.00610 1.99437 A70 0.82245 0.00040 0.00000 0.01172 0.01181 0.83427 A71 0.83250 0.00031 0.00000 0.01156 0.01164 0.84414 A72 1.44304 0.00001 0.00000 0.00394 0.00391 1.44695 A73 2.25957 0.00031 0.00000 0.01658 0.01665 2.27622 A74 0.73288 0.00035 0.00000 0.01041 0.01047 0.74334 A75 2.17321 0.00039 0.00000 0.01606 0.01615 2.18936 A76 1.52045 -0.00006 0.00000 0.00584 0.00580 1.52625 A77 1.42088 0.00013 0.00000 0.00947 0.00944 1.43032 A78 1.48889 0.00003 0.00000 0.00452 0.00449 1.49338 A79 2.09898 0.00041 0.00000 0.02069 0.02076 2.11974 A80 2.08677 -0.00005 0.00000 -0.00557 -0.00572 2.08105 A81 2.08765 -0.00017 0.00000 -0.00500 -0.00522 2.08243 A82 2.00043 0.00000 0.00000 -0.00582 -0.00609 1.99434 D1 -2.90686 0.00021 0.00000 0.01590 0.01585 -2.89101 D2 -0.27344 -0.00029 0.00000 -0.02155 -0.02153 -0.29497 D3 2.02328 0.00007 0.00000 -0.00069 -0.00068 2.02260 D4 1.62272 -0.00010 0.00000 -0.00438 -0.00439 1.61833 D5 0.52871 0.00058 0.00000 0.03876 0.03868 0.56740 D6 -3.12105 0.00008 0.00000 0.00131 0.00131 -3.11975 D7 -0.82433 0.00044 0.00000 0.02217 0.02215 -0.80218 D8 -1.22490 0.00027 0.00000 0.01848 0.01845 -1.20645 D9 1.35307 0.00014 0.00000 0.01673 0.01667 1.36974 D10 -2.29670 -0.00036 0.00000 -0.02072 -0.02070 -2.31740 D11 0.00002 0.00000 0.00000 0.00014 0.00014 0.00016 D12 -0.40054 -0.00017 0.00000 -0.00355 -0.00356 -0.40411 D13 1.69923 0.00027 0.00000 0.02133 0.02129 1.72052 D14 -1.95054 -0.00023 0.00000 -0.01612 -0.01609 -1.96662 D15 0.34619 0.00013 0.00000 0.00474 0.00475 0.35094 D16 -0.05438 -0.00004 0.00000 0.00106 0.00105 -0.05333 D17 3.12120 -0.00008 0.00000 -0.00139 -0.00139 3.11982 D18 -0.52913 -0.00059 0.00000 -0.03866 -0.03858 -0.56771 D19 0.82431 -0.00044 0.00000 -0.02219 -0.02217 0.80214 D20 1.22469 -0.00027 0.00000 -0.01850 -0.01847 1.20622 D21 0.27359 0.00029 0.00000 0.02147 0.02145 0.29504 D22 2.90644 -0.00021 0.00000 -0.01579 -0.01575 2.89069 D23 -2.02331 -0.00007 0.00000 0.00068 0.00067 -2.02264 D24 -1.62293 0.00010 0.00000 0.00436 0.00437 -1.61856 D25 2.29677 0.00036 0.00000 0.02069 0.02067 2.31744 D26 -1.35357 -0.00015 0.00000 -0.01658 -0.01652 -1.37009 D27 -0.00013 0.00000 0.00000 -0.00011 -0.00011 -0.00024 D28 0.40025 0.00017 0.00000 0.00358 0.00359 0.40384 D29 1.95055 0.00023 0.00000 0.01608 0.01605 1.96661 D30 -1.69978 -0.00028 0.00000 -0.02119 -0.02114 -1.72092 D31 -0.34634 -0.00013 0.00000 -0.00472 -0.00473 -0.35107 D32 0.05404 0.00004 0.00000 -0.00103 -0.00103 0.05301 D33 -2.46412 -0.00001 0.00000 0.00146 0.00147 -2.46265 D34 -1.44760 0.00014 0.00000 0.00465 0.00469 -1.44291 D35 2.14786 0.00002 0.00000 -0.00182 -0.00183 2.14603 D36 -1.99566 0.00007 0.00000 0.00040 0.00040 -1.99526 D37 1.67146 -0.00003 0.00000 0.00349 0.00352 1.67498 D38 2.68798 0.00012 0.00000 0.00668 0.00673 2.69472 D39 0.00026 0.00000 0.00000 0.00021 0.00021 0.00047 D40 2.13993 0.00005 0.00000 0.00243 0.00244 2.14237 D41 2.08082 -0.00013 0.00000 -0.00221 -0.00223 2.07859 D42 3.09735 0.00002 0.00000 0.00098 0.00098 3.09833 D43 0.40962 -0.00010 0.00000 -0.00549 -0.00554 0.40409 D44 2.54929 -0.00005 0.00000 -0.00327 -0.00331 2.54598 D45 2.53653 -0.00011 0.00000 -0.00112 -0.00114 2.53539 D46 -2.73014 0.00004 0.00000 0.00207 0.00208 -2.72806 D47 0.86533 -0.00008 0.00000 -0.00440 -0.00444 0.86088 D48 3.00499 -0.00003 0.00000 -0.00218 -0.00221 3.00278 D49 -2.68798 -0.00012 0.00000 -0.00670 -0.00675 -2.69473 D50 -1.67153 0.00003 0.00000 -0.00352 -0.00354 -1.67507 D51 -0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00032 D52 -2.13959 -0.00005 0.00000 -0.00249 -0.00250 -2.14209 D53 1.44755 -0.00014 0.00000 -0.00464 -0.00469 1.44286 D54 2.46400 0.00001 0.00000 -0.00146 -0.00147 2.46252 D55 -2.14770 -0.00002 0.00000 0.00178 0.00179 -2.14591 D56 1.99594 -0.00007 0.00000 -0.00044 -0.00043 1.99551 D57 -3.09752 -0.00002 0.00000 -0.00096 -0.00096 -3.09847 D58 -2.08107 0.00013 0.00000 0.00223 0.00226 -2.07881 D59 -0.40958 0.00010 0.00000 0.00547 0.00552 -0.40406 D60 -2.54912 0.00004 0.00000 0.00325 0.00330 -2.54583 D61 2.72995 -0.00004 0.00000 -0.00205 -0.00206 2.72789 D62 -2.53680 0.00011 0.00000 0.00113 0.00116 -2.53564 D63 -0.86531 0.00008 0.00000 0.00437 0.00442 -0.86089 D64 -3.00485 0.00003 0.00000 0.00216 0.00219 -3.00266 D65 0.40945 -0.00010 0.00000 -0.00577 -0.00582 0.40363 D66 0.86499 -0.00008 0.00000 -0.00471 -0.00476 0.86023 D67 2.14763 0.00002 0.00000 -0.00216 -0.00218 2.14545 D68 -0.00005 0.00000 0.00000 -0.00028 -0.00028 -0.00032 D69 2.54935 -0.00006 0.00000 -0.00335 -0.00339 2.54596 D70 3.00489 -0.00004 0.00000 -0.00229 -0.00233 3.00256 D71 -1.99566 0.00006 0.00000 0.00026 0.00026 -1.99540 D72 2.13985 0.00004 0.00000 0.00214 0.00216 2.14201 D73 2.08048 -0.00012 0.00000 -0.00232 -0.00235 2.07813 D74 2.53602 -0.00010 0.00000 -0.00127 -0.00129 2.53473 D75 -2.46452 -0.00001 0.00000 0.00128 0.00129 -2.46323 D76 1.67099 -0.00003 0.00000 0.00317 0.00319 1.67418 D77 3.09726 0.00001 0.00000 0.00081 0.00081 3.09806 D78 -2.73039 0.00003 0.00000 0.00187 0.00187 -2.72852 D79 -1.44775 0.00013 0.00000 0.00442 0.00445 -1.44329 D80 2.68776 0.00011 0.00000 0.00630 0.00636 2.69412 D81 -2.01841 -0.00014 0.00000 -0.00176 -0.00181 -2.02022 D82 -0.93567 0.00036 0.00000 0.01222 0.01237 -0.92331 D83 -0.40941 0.00010 0.00000 0.00575 0.00580 -0.40360 D84 -0.86497 0.00008 0.00000 0.00469 0.00473 -0.86024 D85 0.00026 0.00000 0.00000 0.00021 0.00021 0.00047 D86 -2.14748 -0.00002 0.00000 0.00212 0.00214 -2.14534 D87 -2.54918 0.00005 0.00000 0.00333 0.00338 -2.54580 D88 -3.00474 0.00004 0.00000 0.00227 0.00231 -3.00243 D89 -2.13951 -0.00004 0.00000 -0.00220 -0.00222 -2.14173 D90 1.99594 -0.00006 0.00000 -0.00029 -0.00029 1.99565 D91 -3.09743 -0.00002 0.00000 -0.00078 -0.00078 -3.09821 D92 2.73020 -0.00004 0.00000 -0.00185 -0.00185 2.72834 D93 -2.68776 -0.00012 0.00000 -0.00632 -0.00637 -2.69413 D94 1.44769 -0.00014 0.00000 -0.00441 -0.00445 1.44324 D95 -2.08073 0.00012 0.00000 0.00235 0.00238 -2.07835 D96 -2.53629 0.00010 0.00000 0.00128 0.00131 -2.53498 D97 -1.67106 0.00003 0.00000 -0.00319 -0.00321 -1.67428 D98 2.46439 0.00001 0.00000 -0.00128 -0.00129 2.46310 D99 2.01822 0.00014 0.00000 0.00176 0.00181 2.02003 D100 0.93571 -0.00036 0.00000 -0.01216 -0.01231 0.92339 D101 -0.00013 0.00000 0.00000 -0.00011 -0.00011 -0.00024 D102 -0.40070 -0.00017 0.00000 -0.00382 -0.00383 -0.40454 D103 1.35329 0.00014 0.00000 0.01691 0.01685 1.37014 D104 -2.29673 -0.00036 0.00000 -0.02070 -0.02068 -2.31741 D105 0.34588 0.00013 0.00000 0.00446 0.00447 0.35035 D106 -0.05469 -0.00004 0.00000 0.00075 0.00074 -0.05395 D107 1.69930 0.00028 0.00000 0.02148 0.02143 1.72073 D108 -1.95071 -0.00023 0.00000 -0.01613 -0.01611 -1.96682 D109 2.02311 0.00007 0.00000 -0.00099 -0.00098 2.02213 D110 1.62254 -0.00010 0.00000 -0.00470 -0.00470 1.61783 D111 -2.90666 0.00021 0.00000 0.01603 0.01598 -2.89067 D112 -0.27348 -0.00029 0.00000 -0.02158 -0.02155 -0.29504 D113 -0.82481 0.00044 0.00000 0.02161 0.02159 -0.80321 D114 -1.22538 0.00027 0.00000 0.01790 0.01787 -1.20751 D115 0.52861 0.00059 0.00000 0.03863 0.03856 0.56717 D116 -3.12140 0.00008 0.00000 0.00102 0.00102 -3.12038 D117 0.00002 0.00000 0.00000 0.00014 0.00014 0.00016 D118 0.40041 0.00017 0.00000 0.00385 0.00386 0.40427 D119 2.29679 0.00036 0.00000 0.02067 0.02065 2.31745 D120 -1.35379 -0.00015 0.00000 -0.01676 -0.01670 -1.37049 D121 -0.34603 -0.00013 0.00000 -0.00443 -0.00444 -0.35047 D122 0.05435 0.00004 0.00000 -0.00072 -0.00072 0.05364 D123 1.95073 0.00023 0.00000 0.01610 0.01607 1.96681 D124 -1.69985 -0.00028 0.00000 -0.02133 -0.02128 -1.72113 D125 0.82479 -0.00044 0.00000 -0.02163 -0.02161 0.80318 D126 1.22518 -0.00027 0.00000 -0.01792 -0.01789 1.20729 D127 3.12156 -0.00008 0.00000 -0.00110 -0.00110 3.12046 D128 -0.52903 -0.00059 0.00000 -0.03853 -0.03845 -0.56748 D129 -2.02314 -0.00006 0.00000 0.00097 0.00096 -2.02218 D130 -1.62275 0.00010 0.00000 0.00468 0.00468 -1.61807 D131 0.27363 0.00030 0.00000 0.02150 0.02148 0.29511 D132 2.90624 -0.00021 0.00000 -0.01593 -0.01588 2.89035 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.049633 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.379903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413775 0.000047 0.304519 2 6 0 -1.017409 1.208011 -0.245279 3 1 0 -1.778701 0.000084 1.316408 4 1 0 -0.872141 1.281310 -1.306918 5 1 0 -1.328834 2.125097 0.221771 6 6 0 -1.017480 -1.208075 -0.245215 7 1 0 -1.329071 -2.125059 0.221923 8 1 0 -0.872520 -1.281459 -1.306898 9 6 0 1.413167 0.000051 -0.304917 10 6 0 1.017307 1.207976 0.245354 11 1 0 1.777605 0.000087 -1.317025 12 1 0 0.873181 1.280095 1.307245 13 1 0 1.328741 2.125045 -0.221662 14 6 0 1.017379 -1.208034 0.245289 15 1 0 1.328985 -2.125000 -0.221815 16 1 0 0.873561 -1.280241 1.307224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385122 0.000000 3 H 1.075680 2.116015 0.000000 4 H 2.128787 1.074035 3.056996 0.000000 5 H 2.128356 1.075253 2.432342 1.804836 0.000000 6 C 1.385213 2.416085 2.116074 2.710235 3.380096 7 H 2.128397 3.380054 2.432344 3.761581 4.250156 8 H 2.128822 2.710256 3.057000 2.562769 3.761606 9 C 2.891888 2.714852 3.580044 2.805043 3.508816 10 C 2.715282 2.093033 3.228594 2.446414 2.519136 11 H 3.579709 3.227975 4.425187 2.943262 4.066144 12 H 2.806092 2.447418 2.944654 3.143246 2.596373 13 H 3.509114 2.519112 4.066609 2.594909 2.694316 14 C 2.715415 3.196606 3.228763 3.489479 4.076154 15 H 3.509356 4.076159 4.066918 4.198255 5.032305 16 H 2.806504 3.489618 2.945134 4.054968 4.198224 6 7 8 9 10 6 C 0.000000 7 H 1.075252 0.000000 8 H 1.074044 1.804825 0.000000 9 C 2.714991 3.509063 2.805459 0.000000 10 C 3.196610 4.076170 3.489731 1.385131 0.000000 11 H 3.228147 4.066454 2.943744 1.075722 2.116147 12 H 3.489372 4.197965 4.054969 2.128183 1.074051 13 H 4.076149 5.032307 4.198518 2.128299 1.075225 14 C 2.093143 2.519387 2.446711 1.385223 2.416010 15 H 2.519364 2.694840 2.595301 2.128340 3.379958 16 H 2.447716 2.596764 3.143635 2.128220 2.709143 11 12 13 14 15 11 H 0.000000 12 H 3.056665 0.000000 13 H 2.432436 1.805279 0.000000 14 C 2.116205 2.709120 3.380000 0.000000 15 H 2.432435 3.760379 4.250044 1.075226 0.000000 16 H 3.056668 2.560336 3.760406 1.074060 1.805267 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 -1.416413 -0.000067 -0.291605 2 6 0 -1.015022 -1.208026 0.254546 3 1 0 -1.790577 -0.000109 -1.300113 4 1 0 -0.860050 -1.281323 1.314812 5 1 0 -1.330695 -2.125116 -0.209636 6 6 0 -1.015120 1.208059 0.254482 7 1 0 -1.330981 2.125040 -0.209787 8 1 0 -0.860458 1.281446 1.314795 9 6 0 1.415985 -0.000039 0.291953 10 6 0 1.015122 -1.207969 -0.254675 11 1 0 1.789664 -0.000071 1.300686 12 1 0 0.861291 -1.280090 -1.315203 13 1 0 1.330824 -2.125034 0.209474 14 6 0 1.015168 1.208041 -0.254611 15 1 0 1.331022 2.125010 0.209624 16 1 0 0.861643 1.280247 -1.315187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710669 3.8906981 2.4173433 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 230.1567459870 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) = -231.618520730 A.U. after 10 cycles Convg = 0.9891D-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 -0.001443709 -0.000044253 -0.000043308 2 6 0.004646588 0.000090973 0.001303411 3 1 -0.000144701 0.000000779 0.000175565 4 1 0.000464232 -0.000253717 0.000307696 5 1 0.000616399 0.000205852 0.000177948 6 6 0.004659376 -0.000044048 0.001328479 7 1 0.000623956 -0.000208144 0.000181196 8 1 0.000482252 0.000252829 0.000313774 9 6 0.001536781 -0.000045330 -0.000029126 10 6 -0.004595562 -0.000076644 -0.001293587 11 1 0.000115166 0.000001047 -0.000159308 12 1 -0.000531446 -0.000138775 -0.000328103 13 1 -0.000632339 0.000237219 -0.000139186 14 6 -0.004607402 0.000123062 -0.001318658 15 1 -0.000640150 -0.000239015 -0.000142321 16 1 -0.000549442 0.000138164 -0.000334474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659376 RMS 0.001447642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001014236 RMS 0.000226476 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 --- -0.02312 0.00599 0.01761 0.01880 0.02051 Eigenvalues --- 0.02447 0.03289 0.03755 0.03777 0.03982 Eigenvalues --- 0.04179 0.04182 0.04440 0.04924 0.04940 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06712 0.06762 0.09559 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24957 0.25161 Eigenvalues --- 0.25235 0.26420 0.27268 0.27783 0.28272 Eigenvalues --- 0.28459 0.31915 0.32485 0.32744 0.33256 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 0.31292 -0.31287 0.23708 -0.23703 0.23619 R21 R15 R25 R12 R22 1 -0.23614 0.16371 -0.16365 0.16092 -0.16086 RFO step: Lambda0=4.473927080D-10 Lambda=-1.33796500D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.00870618 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00007029 RMS(Int)= 0.00006632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61750 0.00042 0.00000 0.00488 0.00480 2.62230 R2 2.03274 0.00021 0.00000 0.00046 0.00046 2.03320 R3 2.61767 0.00040 0.00000 0.00479 0.00470 2.62237 R4 5.13114 -0.00027 0.00000 -0.05989 -0.05987 5.07127 R5 5.30274 -0.00028 0.00000 -0.03957 -0.03950 5.26324 R6 5.13139 -0.00028 0.00000 -0.05993 -0.05991 5.07148 R7 5.30352 -0.00029 0.00000 -0.03980 -0.03974 5.26379 R8 2.02963 0.00009 0.00000 0.00080 0.00072 2.03035 R9 2.03193 0.00035 0.00000 0.00080 0.00071 2.03264 R10 5.13033 -0.00026 0.00000 -0.06008 -0.06007 5.07026 R11 3.95526 -0.00101 0.00000 -0.09872 -0.09877 3.85649 R12 4.62495 -0.00076 0.00000 -0.06880 -0.06877 4.55618 R13 4.76043 -0.00076 0.00000 -0.07641 -0.07638 4.68405 R14 5.30076 -0.00029 0.00000 -0.04047 -0.04040 5.26036 R15 4.62305 -0.00075 0.00000 -0.06915 -0.06913 4.55392 R16 4.76048 -0.00075 0.00000 -0.07607 -0.07605 4.68443 R17 2.03193 0.00035 0.00000 0.00080 0.00070 2.03264 R18 2.02965 0.00010 0.00000 0.00079 0.00072 2.03037 R19 5.13059 -0.00027 0.00000 -0.06012 -0.06011 5.07047 R20 3.95547 -0.00101 0.00000 -0.09870 -0.09875 3.85672 R21 4.76091 -0.00077 0.00000 -0.07643 -0.07640 4.68450 R22 4.62551 -0.00077 0.00000 -0.06897 -0.06894 4.55657 R23 4.76095 -0.00076 0.00000 -0.07610 -0.07607 4.68488 R24 5.30155 -0.00030 0.00000 -0.04071 -0.04064 5.26091 R25 4.62361 -0.00076 0.00000 -0.06933 -0.06930 4.55431 R26 2.61752 0.00041 0.00000 0.00484 0.00476 2.62228 R27 2.03282 0.00019 0.00000 0.00040 0.00040 2.03322 R28 2.61769 0.00039 0.00000 0.00474 0.00466 2.62235 R29 2.02966 0.00012 0.00000 0.00078 0.00071 2.03037 R30 2.03188 0.00037 0.00000 0.00084 0.00074 2.03262 R31 2.03188 0.00037 0.00000 0.00084 0.00074 2.03262 R32 2.02968 0.00012 0.00000 0.00078 0.00071 2.03039 A1 2.06059 0.00005 0.00000 -0.00025 -0.00027 2.06032 A2 2.11907 -0.00020 0.00000 -0.00647 -0.00671 2.11235 A3 1.69424 -0.00014 0.00000 -0.00596 -0.00595 1.68829 A4 1.88224 -0.00013 0.00000 -0.00695 -0.00699 1.87525 A5 2.06055 0.00005 0.00000 -0.00024 -0.00026 2.06029 A6 1.90099 0.00008 0.00000 0.00246 0.00246 1.90344 A7 1.51109 0.00004 0.00000 -0.00105 -0.00104 1.51005 A8 1.90104 0.00008 0.00000 0.00245 0.00245 1.90349 A9 1.51118 0.00004 0.00000 -0.00106 -0.00105 1.51013 A10 1.69431 -0.00014 0.00000 -0.00595 -0.00594 1.68836 A11 1.88231 -0.00013 0.00000 -0.00695 -0.00699 1.87532 A12 0.92208 0.00015 0.00000 0.01157 0.01162 0.93370 A13 1.02514 0.00015 0.00000 0.01090 0.01092 1.03606 A14 1.02519 0.00015 0.00000 0.01088 0.01090 1.03609 A15 0.94739 0.00013 0.00000 0.00811 0.00810 0.95549 A16 2.08354 -0.00008 0.00000 -0.00575 -0.00590 2.07764 A17 2.08119 -0.00007 0.00000 -0.00487 -0.00503 2.07616 A18 1.44736 0.00013 0.00000 0.00593 0.00592 1.45328 A19 2.18985 0.00033 0.00000 0.01823 0.01835 2.20820 A20 1.99360 0.00005 0.00000 -0.00523 -0.00544 1.98816 A21 2.11828 0.00017 0.00000 0.01779 0.01788 2.13615 A22 1.42878 0.00001 0.00000 0.00671 0.00665 1.43543 A23 2.27620 0.00008 0.00000 0.01450 0.01455 2.29075 A24 1.49379 -0.00007 0.00000 0.00343 0.00338 1.49718 A25 1.52597 -0.00012 0.00000 0.00317 0.00312 1.52909 A26 0.84390 0.00018 0.00000 0.01140 0.01148 0.85538 A27 0.83438 0.00021 0.00000 0.01185 0.01195 0.84632 A28 0.74349 0.00022 0.00000 0.01104 0.01113 0.75462 A29 2.08113 -0.00008 0.00000 -0.00486 -0.00502 2.07610 A30 2.08345 -0.00008 0.00000 -0.00572 -0.00586 2.07759 A31 1.44724 0.00014 0.00000 0.00596 0.00595 1.45319 A32 2.18976 0.00033 0.00000 0.01823 0.01835 2.20811 A33 1.99357 0.00004 0.00000 -0.00522 -0.00543 1.98813 A34 2.27637 0.00007 0.00000 0.01446 0.01452 2.29089 A35 1.52626 -0.00012 0.00000 0.00313 0.00308 1.52935 A36 1.49391 -0.00007 0.00000 0.00341 0.00337 1.49728 A37 1.42893 0.00000 0.00000 0.00662 0.00656 1.43549 A38 2.11841 0.00017 0.00000 0.01771 0.01779 2.13620 A39 0.83433 0.00021 0.00000 0.01184 0.01193 0.84627 A40 0.84384 0.00018 0.00000 0.01140 0.01149 0.85533 A41 0.74340 0.00022 0.00000 0.01105 0.01114 0.75454 A42 0.92227 0.00015 0.00000 0.01167 0.01172 0.93398 A43 1.02591 0.00013 0.00000 0.01100 0.01103 1.03694 A44 1.90071 0.00008 0.00000 0.00225 0.00225 1.90296 A45 1.69463 -0.00014 0.00000 -0.00586 -0.00585 1.68878 A46 1.02596 0.00013 0.00000 0.01098 0.01101 1.03697 A47 0.94875 0.00009 0.00000 0.00817 0.00818 0.95692 A48 1.51067 0.00004 0.00000 -0.00132 -0.00131 1.50936 A49 1.88332 -0.00015 0.00000 -0.00679 -0.00683 1.87650 A50 1.69457 -0.00014 0.00000 -0.00587 -0.00586 1.68871 A51 1.90076 0.00008 0.00000 0.00225 0.00225 1.90301 A52 1.88325 -0.00015 0.00000 -0.00679 -0.00682 1.87643 A53 1.51076 0.00004 0.00000 -0.00133 -0.00132 1.50944 A54 2.06073 0.00005 0.00000 -0.00016 -0.00019 2.06054 A55 2.11893 -0.00021 0.00000 -0.00662 -0.00685 2.11208 A56 2.06069 0.00006 0.00000 -0.00015 -0.00018 2.06051 A57 0.84419 0.00016 0.00000 0.01134 0.01142 0.85561 A58 0.83431 0.00021 0.00000 0.01180 0.01189 0.84620 A59 1.44707 0.00014 0.00000 0.00587 0.00585 1.45292 A60 2.27604 0.00007 0.00000 0.01425 0.01430 2.29034 A61 0.74343 0.00022 0.00000 0.01111 0.01120 0.75464 A62 2.11961 0.00015 0.00000 0.01808 0.01817 2.13778 A63 1.49326 -0.00005 0.00000 0.00329 0.00325 1.49651 A64 2.18944 0.00033 0.00000 0.01808 0.01819 2.20764 A65 1.43017 -0.00002 0.00000 0.00684 0.00680 1.43696 A66 1.52596 -0.00013 0.00000 0.00299 0.00295 1.52891 A67 2.08252 -0.00003 0.00000 -0.00544 -0.00561 2.07691 A68 2.08112 -0.00007 0.00000 -0.00483 -0.00498 2.07614 A69 1.99437 0.00000 0.00000 -0.00555 -0.00575 1.98862 A70 0.83427 0.00021 0.00000 0.01178 0.01187 0.84614 A71 0.84414 0.00016 0.00000 0.01134 0.01143 0.85557 A72 1.44695 0.00014 0.00000 0.00589 0.00588 1.45283 A73 2.27622 0.00007 0.00000 0.01421 0.01427 2.29049 A74 0.74334 0.00022 0.00000 0.01113 0.01122 0.75456 A75 2.18936 0.00034 0.00000 0.01809 0.01820 2.20756 A76 1.52625 -0.00013 0.00000 0.00296 0.00292 1.52917 A77 1.43032 -0.00003 0.00000 0.00676 0.00671 1.43703 A78 1.49338 -0.00006 0.00000 0.00327 0.00323 1.49661 A79 2.11974 0.00015 0.00000 0.01800 0.01808 2.13783 A80 2.08105 -0.00007 0.00000 -0.00482 -0.00498 2.07608 A81 2.08243 -0.00003 0.00000 -0.00540 -0.00557 2.07686 A82 1.99434 0.00000 0.00000 -0.00555 -0.00574 1.98860 D1 -2.89101 0.00008 0.00000 0.01295 0.01291 -2.87810 D2 -0.29497 -0.00012 0.00000 -0.02044 -0.02043 -0.31540 D3 2.02260 0.00003 0.00000 -0.00093 -0.00093 2.02167 D4 1.61833 -0.00009 0.00000 -0.00490 -0.00490 1.61342 D5 0.56740 0.00040 0.00000 0.03786 0.03776 0.60516 D6 -3.11975 0.00020 0.00000 0.00447 0.00442 -3.11532 D7 -0.80218 0.00035 0.00000 0.02398 0.02393 -0.77825 D8 -1.20645 0.00023 0.00000 0.02001 0.01995 -1.18650 D9 1.36974 0.00005 0.00000 0.01399 0.01394 1.38368 D10 -2.31740 -0.00015 0.00000 -0.01940 -0.01939 -2.33679 D11 0.00016 0.00000 0.00000 0.00011 0.00011 0.00028 D12 -0.40411 -0.00012 0.00000 -0.00386 -0.00387 -0.40797 D13 1.72052 0.00009 0.00000 0.01826 0.01822 1.73874 D14 -1.96662 -0.00012 0.00000 -0.01513 -0.01511 -1.98174 D15 0.35094 0.00004 0.00000 0.00438 0.00439 0.35534 D16 -0.05333 -0.00009 0.00000 0.00041 0.00041 -0.05292 D17 3.11982 -0.00020 0.00000 -0.00449 -0.00444 3.11538 D18 -0.56771 -0.00041 0.00000 -0.03775 -0.03764 -0.60535 D19 0.80214 -0.00035 0.00000 -0.02397 -0.02392 0.77822 D20 1.20622 -0.00023 0.00000 -0.01999 -0.01992 1.18630 D21 0.29504 0.00012 0.00000 0.02043 0.02041 0.31545 D22 2.89069 -0.00008 0.00000 -0.01283 -0.01279 2.87790 D23 -2.02264 -0.00003 0.00000 0.00094 0.00093 -2.02171 D24 -1.61856 0.00009 0.00000 0.00493 0.00493 -1.61363 D25 2.31744 0.00015 0.00000 0.01940 0.01939 2.33683 D26 -1.37009 -0.00005 0.00000 -0.01386 -0.01382 -1.38390 D27 -0.00024 0.00000 0.00000 -0.00009 -0.00009 -0.00033 D28 0.40384 0.00012 0.00000 0.00389 0.00390 0.40775 D29 1.96661 0.00012 0.00000 0.01513 0.01511 1.98172 D30 -1.72092 -0.00009 0.00000 -0.01813 -0.01809 -1.73901 D31 -0.35107 -0.00004 0.00000 -0.00435 -0.00437 -0.35544 D32 0.05301 0.00009 0.00000 -0.00037 -0.00037 0.05264 D33 -2.46265 -0.00004 0.00000 0.00040 0.00041 -2.46224 D34 -1.44291 0.00009 0.00000 0.00473 0.00480 -1.43811 D35 2.14603 0.00002 0.00000 -0.00209 -0.00212 2.14391 D36 -1.99526 0.00009 0.00000 0.00244 0.00245 -1.99281 D37 1.67498 -0.00006 0.00000 0.00266 0.00270 1.67767 D38 2.69472 0.00007 0.00000 0.00700 0.00709 2.70181 D39 0.00047 0.00000 0.00000 0.00018 0.00017 0.00064 D40 2.14237 0.00006 0.00000 0.00470 0.00474 2.14711 D41 2.07859 -0.00012 0.00000 -0.00349 -0.00352 2.07507 D42 3.09833 0.00001 0.00000 0.00085 0.00087 3.09921 D43 0.40409 -0.00005 0.00000 -0.00598 -0.00605 0.39804 D44 2.54598 0.00001 0.00000 -0.00145 -0.00148 2.54451 D45 2.53539 -0.00011 0.00000 -0.00227 -0.00229 2.53310 D46 -2.72806 0.00002 0.00000 0.00207 0.00211 -2.72595 D47 0.86088 -0.00004 0.00000 -0.00476 -0.00481 0.85607 D48 3.00278 0.00002 0.00000 -0.00023 -0.00025 3.00253 D49 -2.69473 -0.00007 0.00000 -0.00701 -0.00710 -2.70183 D50 -1.67507 0.00006 0.00000 -0.00265 -0.00268 -1.67776 D51 -0.00032 0.00000 0.00000 -0.00021 -0.00021 -0.00053 D52 -2.14209 -0.00007 0.00000 -0.00476 -0.00480 -2.14689 D53 1.44286 -0.00009 0.00000 -0.00473 -0.00479 1.43807 D54 2.46252 0.00004 0.00000 -0.00037 -0.00038 2.46215 D55 -2.14591 -0.00003 0.00000 0.00207 0.00210 -2.14382 D56 1.99551 -0.00009 0.00000 -0.00248 -0.00250 1.99301 D57 -3.09847 -0.00002 0.00000 -0.00083 -0.00086 -3.09933 D58 -2.07881 0.00012 0.00000 0.00353 0.00356 -2.07525 D59 -0.40406 0.00005 0.00000 0.00596 0.00603 -0.39803 D60 -2.54583 -0.00001 0.00000 0.00141 0.00144 -2.54439 D61 2.72789 -0.00003 0.00000 -0.00205 -0.00208 2.72580 D62 -2.53564 0.00011 0.00000 0.00231 0.00233 -2.53331 D63 -0.86089 0.00004 0.00000 0.00475 0.00481 -0.85608 D64 -3.00266 -0.00002 0.00000 0.00020 0.00021 -3.00244 D65 0.40363 -0.00006 0.00000 -0.00621 -0.00627 0.39735 D66 0.86023 -0.00004 0.00000 -0.00494 -0.00500 0.85523 D67 2.14545 0.00002 0.00000 -0.00242 -0.00244 2.14301 D68 -0.00032 0.00000 0.00000 -0.00021 -0.00021 -0.00053 D69 2.54596 0.00000 0.00000 -0.00156 -0.00159 2.54437 D70 3.00256 0.00001 0.00000 -0.00029 -0.00031 3.00225 D71 -1.99540 0.00008 0.00000 0.00223 0.00225 -1.99316 D72 2.14201 0.00005 0.00000 0.00443 0.00448 2.14648 D73 2.07813 -0.00011 0.00000 -0.00344 -0.00348 2.07465 D74 2.53473 -0.00009 0.00000 -0.00217 -0.00220 2.53253 D75 -2.46323 -0.00003 0.00000 0.00035 0.00035 -2.46287 D76 1.67418 -0.00005 0.00000 0.00255 0.00259 1.67677 D77 3.09806 0.00001 0.00000 0.00073 0.00075 3.09882 D78 -2.72852 0.00002 0.00000 0.00199 0.00203 -2.72649 D79 -1.44329 0.00009 0.00000 0.00452 0.00458 -1.43871 D80 2.69412 0.00006 0.00000 0.00672 0.00681 2.70093 D81 -2.02022 -0.00013 0.00000 -0.00338 -0.00341 -2.02363 D82 -0.92331 0.00025 0.00000 0.01280 0.01292 -0.91038 D83 -0.40360 0.00005 0.00000 0.00619 0.00626 -0.39734 D84 -0.86024 0.00004 0.00000 0.00493 0.00499 -0.85525 D85 0.00047 0.00000 0.00000 0.00018 0.00017 0.00064 D86 -2.14534 -0.00002 0.00000 0.00239 0.00242 -2.14292 D87 -2.54580 0.00000 0.00000 0.00152 0.00155 -2.54425 D88 -3.00243 -0.00001 0.00000 0.00026 0.00027 -3.00216 D89 -2.14173 -0.00006 0.00000 -0.00450 -0.00454 -2.14627 D90 1.99565 -0.00008 0.00000 -0.00228 -0.00229 1.99336 D91 -3.09821 -0.00002 0.00000 -0.00071 -0.00073 -3.09894 D92 2.72834 -0.00003 0.00000 -0.00197 -0.00201 2.72634 D93 -2.69413 -0.00007 0.00000 -0.00673 -0.00682 -2.70095 D94 1.44324 -0.00009 0.00000 -0.00451 -0.00457 1.43867 D95 -2.07835 0.00011 0.00000 0.00348 0.00352 -2.07483 D96 -2.53498 0.00009 0.00000 0.00222 0.00224 -2.53274 D97 -1.67428 0.00005 0.00000 -0.00253 -0.00257 -1.67685 D98 2.46310 0.00003 0.00000 -0.00032 -0.00032 2.46278 D99 2.02003 0.00013 0.00000 0.00341 0.00344 2.02347 D100 0.92339 -0.00025 0.00000 -0.01279 -0.01291 0.91049 D101 -0.00024 0.00000 0.00000 -0.00009 -0.00009 -0.00033 D102 -0.40454 -0.00013 0.00000 -0.00409 -0.00409 -0.40863 D103 1.37014 0.00005 0.00000 0.01410 0.01405 1.38419 D104 -2.31741 -0.00015 0.00000 -0.01927 -0.01927 -2.33667 D105 0.35035 0.00004 0.00000 0.00422 0.00423 0.35458 D106 -0.05395 -0.00008 0.00000 0.00023 0.00023 -0.05372 D107 1.72073 0.00009 0.00000 0.01841 0.01838 1.73910 D108 -1.96682 -0.00011 0.00000 -0.01496 -0.01494 -1.98176 D109 2.02213 0.00003 0.00000 -0.00129 -0.00129 2.02084 D110 1.61783 -0.00010 0.00000 -0.00529 -0.00529 1.61255 D111 -2.89067 0.00008 0.00000 0.01290 0.01286 -2.87782 D112 -0.29504 -0.00013 0.00000 -0.02047 -0.02046 -0.31550 D113 -0.80321 0.00036 0.00000 0.02357 0.02351 -0.77971 D114 -1.20751 0.00023 0.00000 0.01957 0.01951 -1.18800 D115 0.56717 0.00041 0.00000 0.03776 0.03765 0.60482 D116 -3.12038 0.00021 0.00000 0.00438 0.00434 -3.11605 D117 0.00016 0.00000 0.00000 0.00011 0.00011 0.00028 D118 0.40427 0.00013 0.00000 0.00413 0.00413 0.40841 D119 2.31745 0.00015 0.00000 0.01927 0.01926 2.33671 D120 -1.37049 -0.00005 0.00000 -0.01397 -0.01392 -1.38442 D121 -0.35047 -0.00004 0.00000 -0.00420 -0.00421 -0.35468 D122 0.05364 0.00008 0.00000 -0.00018 -0.00019 0.05345 D123 1.96681 0.00011 0.00000 0.01496 0.01494 1.98175 D124 -1.72113 -0.00009 0.00000 -0.01828 -0.01824 -1.73937 D125 0.80318 -0.00036 0.00000 -0.02356 -0.02350 0.77967 D126 1.20729 -0.00023 0.00000 -0.01955 -0.01948 1.18780 D127 3.12046 -0.00021 0.00000 -0.00440 -0.00435 3.11611 D128 -0.56748 -0.00041 0.00000 -0.03764 -0.03754 -0.60502 D129 -2.02218 -0.00002 0.00000 0.00130 0.00129 -2.02088 D130 -1.61807 0.00010 0.00000 0.00531 0.00531 -1.61275 D131 0.29511 0.00013 0.00000 0.02046 0.02045 0.31555 D132 2.89035 -0.00008 0.00000 -0.01278 -0.01274 2.87761 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048305 0.001800 NO RMS Displacement 0.008706 0.001200 NO Predicted change in Energy=-7.062965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403739 0.000027 0.305265 2 6 0 -0.991847 1.207925 -0.239645 3 1 0 -1.769684 0.000057 1.317042 4 1 0 -0.857862 1.281643 -1.303123 5 1 0 -1.311382 2.124333 0.224110 6 6 0 -0.991921 -1.207971 -0.239584 7 1 0 -1.311598 -2.124292 0.224240 8 1 0 -0.858130 -1.281766 -1.303088 9 6 0 1.403032 0.000030 -0.305825 10 6 0 0.991807 1.207826 0.239787 11 1 0 1.768152 0.000060 -1.317911 12 1 0 0.859216 1.280575 1.303517 13 1 0 1.311180 2.124299 -0.223930 14 6 0 0.991883 -1.207867 0.239726 15 1 0 1.311402 -2.124252 -0.224060 16 1 0 0.859488 -1.280694 1.303481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387660 0.000000 3 H 1.075922 2.118313 0.000000 4 H 2.127776 1.074417 3.056001 0.000000 5 H 2.127860 1.075627 2.432506 1.802290 0.000000 6 C 1.387700 2.415896 2.118332 2.710583 3.379543 7 H 2.127859 3.379512 2.432472 3.760200 4.248624 8 H 2.127787 2.710600 3.055991 2.563409 3.760223 9 C 2.872524 2.683064 3.563681 2.783662 3.487340 10 C 2.683599 2.040768 3.200784 2.409833 2.478893 11 H 3.563087 3.199873 4.411265 2.922092 4.046467 12 H 2.785188 2.411028 2.924213 3.121367 2.566816 13 H 3.487601 2.478693 4.047063 2.565048 2.660559 14 C 2.683711 3.162440 3.200929 3.464043 4.050781 15 H 3.487798 4.050753 4.047317 4.179737 5.013015 16 H 2.785476 3.464376 2.924560 4.038470 4.179943 6 7 8 9 10 6 C 0.000000 7 H 1.075625 0.000000 8 H 1.074423 1.802279 0.000000 9 C 2.683180 3.487539 2.783952 0.000000 10 C 3.162443 4.050793 3.464216 1.387648 0.000000 11 H 3.200020 4.046721 2.922440 1.075932 2.118450 12 H 3.464207 4.179760 4.038472 2.127326 1.074428 13 H 4.050745 5.013017 4.179924 2.127830 1.075618 14 C 2.040886 2.479132 2.410038 1.387690 2.415693 15 H 2.478933 2.661033 2.565336 2.127829 3.379354 16 H 2.411235 2.567106 3.121604 2.127336 2.709554 11 12 13 14 15 11 H 0.000000 12 H 3.055776 0.000000 13 H 2.432695 1.802564 0.000000 14 C 2.118469 2.709538 3.379386 0.000000 15 H 2.432659 3.759097 4.248550 1.075617 0.000000 16 H 3.055764 2.561269 3.759120 1.074434 1.802554 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 -1.408323 -0.000047 -0.282971 2 6 0 -0.987819 -1.207940 0.255330 3 1 0 -1.790286 -0.000081 -1.288811 4 1 0 -0.836967 -1.281656 1.316548 5 1 0 -1.314668 -2.124351 -0.203292 6 6 0 -0.987920 1.207956 0.255271 7 1 0 -1.314930 2.124273 -0.203420 8 1 0 -0.837262 1.281753 1.316516 9 6 0 1.407795 -0.000020 0.283479 10 6 0 0.987972 -1.207820 -0.255534 11 1 0 1.788938 -0.000045 1.289641 12 1 0 0.838510 -1.280571 -1.317025 13 1 0 1.314677 -2.124289 0.203054 14 6 0 0.988024 1.207872 -0.255475 15 1 0 1.314856 2.124261 0.203180 16 1 0 0.838756 1.280698 -1.316994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782247 4.0030342 2.4587351 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 231.3557143036 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) = -231.619201931 A.U. after 10 cycles Convg = 0.8027D-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 -0.001807479 -0.000025366 0.000502038 2 6 0.001350040 -0.000272069 0.000194506 3 1 -0.000214873 0.000001418 -0.000027955 4 1 0.000274450 -0.000109528 0.000252925 5 1 0.000581619 0.000264240 0.000215327 6 6 0.001344846 0.000300305 0.000203369 7 1 0.000591282 -0.000268177 0.000218987 8 1 0.000288589 0.000109342 0.000257645 9 6 0.001910529 -0.000026027 -0.000484084 10 6 -0.001299159 -0.000359665 -0.000214673 11 1 0.000193219 0.000001581 0.000028257 12 1 -0.000354753 -0.000037841 -0.000267818 13 1 -0.000593140 0.000278898 -0.000189437 14 6 -0.001293108 0.000388229 -0.000223521 15 1 -0.000602975 -0.000282794 -0.000193010 16 1 -0.000369087 0.000037455 -0.000272554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910529 RMS 0.000607156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374996 RMS 0.000123242 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 --- -0.02298 0.00669 0.01746 0.01888 0.02042 Eigenvalues --- 0.02406 0.03252 0.03719 0.03735 0.04006 Eigenvalues --- 0.04165 0.04189 0.04435 0.04887 0.04950 Eigenvalues --- 0.04972 0.05183 0.05762 0.05967 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10522 0.12734 0.24784 0.24991 Eigenvalues --- 0.25031 0.26267 0.27030 0.27573 0.28035 Eigenvalues --- 0.28281 0.31763 0.32358 0.32550 0.33118 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 0.31368 -0.31353 0.23678 -0.23664 0.23586 R21 R15 R25 R12 R22 1 -0.23572 0.16370 -0.16356 0.16093 -0.16079 RFO step: Lambda0=4.898764380D-11 Lambda=-1.65188212D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00398156 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00001618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62230 0.00019 0.00000 0.00282 0.00282 2.62512 R2 2.03320 0.00005 0.00000 0.00013 0.00013 2.03333 R3 2.62237 0.00018 0.00000 0.00277 0.00277 2.62515 R4 5.07127 0.00016 0.00000 -0.02120 -0.02120 5.05007 R5 5.26324 -0.00004 0.00000 -0.01707 -0.01705 5.24619 R6 5.07148 0.00016 0.00000 -0.02127 -0.02127 5.05021 R7 5.26379 -0.00005 0.00000 -0.01729 -0.01727 5.24652 R8 2.03035 -0.00003 0.00000 0.00002 0.00000 2.03036 R9 2.03264 0.00022 0.00000 0.00040 0.00038 2.03302 R10 5.07026 0.00018 0.00000 -0.02113 -0.02113 5.04912 R11 3.85649 -0.00027 0.00000 -0.04127 -0.04128 3.81521 R12 4.55618 -0.00037 0.00000 -0.03265 -0.03264 4.52354 R13 4.68405 -0.00031 0.00000 -0.03455 -0.03455 4.64950 R14 5.26036 -0.00004 0.00000 -0.01701 -0.01699 5.24337 R15 4.55392 -0.00035 0.00000 -0.03234 -0.03234 4.52159 R16 4.68443 -0.00030 0.00000 -0.03430 -0.03430 4.65013 R17 2.03264 0.00022 0.00000 0.00040 0.00038 2.03301 R18 2.03037 -0.00003 0.00000 0.00002 0.00000 2.03036 R19 5.07047 0.00017 0.00000 -0.02120 -0.02120 5.04927 R20 3.85672 -0.00027 0.00000 -0.04135 -0.04136 3.81535 R21 4.68450 -0.00031 0.00000 -0.03468 -0.03468 4.64983 R22 4.55657 -0.00037 0.00000 -0.03285 -0.03285 4.52372 R23 4.68488 -0.00030 0.00000 -0.03443 -0.03442 4.65046 R24 5.26091 -0.00005 0.00000 -0.01723 -0.01721 5.24369 R25 4.55431 -0.00035 0.00000 -0.03254 -0.03254 4.52177 R26 2.62228 0.00018 0.00000 0.00278 0.00278 2.62506 R27 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R28 2.62235 0.00017 0.00000 0.00273 0.00273 2.62509 R29 2.03037 -0.00001 0.00000 0.00000 -0.00001 2.03036 R30 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R31 2.03262 0.00023 0.00000 0.00043 0.00040 2.03302 R32 2.03039 -0.00001 0.00000 0.00000 -0.00002 2.03037 A1 2.06032 0.00009 0.00000 0.00035 0.00035 2.06067 A2 2.11235 -0.00025 0.00000 -0.00459 -0.00465 2.10770 A3 1.68829 -0.00019 0.00000 -0.00446 -0.00447 1.68383 A4 1.87525 -0.00016 0.00000 -0.00475 -0.00476 1.87049 A5 2.06029 0.00009 0.00000 0.00037 0.00037 2.06066 A6 1.90344 0.00009 0.00000 0.00194 0.00195 1.90539 A7 1.51005 0.00009 0.00000 0.00058 0.00058 1.51063 A8 1.90349 0.00009 0.00000 0.00194 0.00195 1.90544 A9 1.51013 0.00009 0.00000 0.00057 0.00057 1.51070 A10 1.68836 -0.00019 0.00000 -0.00448 -0.00448 1.68388 A11 1.87532 -0.00016 0.00000 -0.00478 -0.00479 1.87053 A12 0.93370 -0.00004 0.00000 0.00398 0.00397 0.93767 A13 1.03606 -0.00001 0.00000 0.00397 0.00396 1.04002 A14 1.03609 -0.00001 0.00000 0.00395 0.00395 1.04004 A15 0.95549 0.00002 0.00000 0.00308 0.00308 0.95857 A16 2.07764 0.00003 0.00000 -0.00268 -0.00270 2.07494 A17 2.07616 -0.00007 0.00000 -0.00141 -0.00144 2.07472 A18 1.45328 0.00019 0.00000 0.00445 0.00445 1.45773 A19 2.20820 0.00023 0.00000 0.00985 0.00988 2.21808 A20 1.98816 0.00005 0.00000 -0.00199 -0.00201 1.98614 A21 2.13615 -0.00001 0.00000 0.00610 0.00612 2.14227 A22 1.43543 -0.00008 0.00000 0.00127 0.00126 1.43668 A23 2.29075 -0.00010 0.00000 0.00405 0.00406 2.29480 A24 1.49718 -0.00013 0.00000 0.00014 0.00013 1.49731 A25 1.52909 -0.00017 0.00000 -0.00124 -0.00125 1.52784 A26 0.85538 0.00006 0.00000 0.00478 0.00480 0.86018 A27 0.84632 0.00006 0.00000 0.00519 0.00521 0.85153 A28 0.75462 0.00010 0.00000 0.00528 0.00531 0.75992 A29 2.07610 -0.00007 0.00000 -0.00140 -0.00143 2.07467 A30 2.07759 0.00003 0.00000 -0.00266 -0.00268 2.07491 A31 1.45319 0.00019 0.00000 0.00448 0.00449 1.45768 A32 2.20811 0.00023 0.00000 0.00988 0.00992 2.21803 A33 1.98813 0.00005 0.00000 -0.00198 -0.00200 1.98613 A34 2.29089 -0.00011 0.00000 0.00402 0.00402 2.29491 A35 1.52935 -0.00017 0.00000 -0.00129 -0.00131 1.52804 A36 1.49728 -0.00013 0.00000 0.00011 0.00010 1.49738 A37 1.43549 -0.00009 0.00000 0.00121 0.00119 1.43668 A38 2.13620 -0.00001 0.00000 0.00604 0.00607 2.14227 A39 0.84627 0.00006 0.00000 0.00520 0.00522 0.85149 A40 0.85533 0.00006 0.00000 0.00480 0.00482 0.86015 A41 0.75454 0.00010 0.00000 0.00531 0.00534 0.75987 A42 0.93398 -0.00003 0.00000 0.00398 0.00397 0.93796 A43 1.03694 -0.00003 0.00000 0.00383 0.00383 1.04076 A44 1.90296 0.00008 0.00000 0.00180 0.00181 1.90477 A45 1.68878 -0.00019 0.00000 -0.00450 -0.00450 1.68428 A46 1.03697 -0.00003 0.00000 0.00382 0.00381 1.04078 A47 0.95692 -0.00001 0.00000 0.00279 0.00278 0.95971 A48 1.50936 0.00009 0.00000 0.00044 0.00045 1.50980 A49 1.87650 -0.00018 0.00000 -0.00493 -0.00494 1.87155 A50 1.68871 -0.00020 0.00000 -0.00448 -0.00448 1.68423 A51 1.90301 0.00008 0.00000 0.00181 0.00181 1.90481 A52 1.87643 -0.00018 0.00000 -0.00491 -0.00492 1.87152 A53 1.50944 0.00009 0.00000 0.00043 0.00043 1.50987 A54 2.06054 0.00009 0.00000 0.00032 0.00031 2.06085 A55 2.11208 -0.00025 0.00000 -0.00458 -0.00464 2.10744 A56 2.06051 0.00009 0.00000 0.00034 0.00033 2.06084 A57 0.85561 0.00005 0.00000 0.00469 0.00470 0.86031 A58 0.84620 0.00007 0.00000 0.00517 0.00519 0.85138 A59 1.45292 0.00020 0.00000 0.00448 0.00448 1.45740 A60 2.29034 -0.00011 0.00000 0.00391 0.00391 2.29426 A61 0.75464 0.00010 0.00000 0.00530 0.00533 0.75996 A62 2.13778 -0.00004 0.00000 0.00589 0.00591 2.14369 A63 1.49651 -0.00011 0.00000 0.00014 0.00013 1.49663 A64 2.20764 0.00024 0.00000 0.00985 0.00988 2.21752 A65 1.43696 -0.00012 0.00000 0.00101 0.00100 1.43796 A66 1.52891 -0.00017 0.00000 -0.00136 -0.00137 1.52754 A67 2.07691 0.00008 0.00000 -0.00232 -0.00234 2.07457 A68 2.07614 -0.00007 0.00000 -0.00136 -0.00139 2.07475 A69 1.98862 0.00001 0.00000 -0.00226 -0.00228 1.98634 A70 0.84614 0.00006 0.00000 0.00518 0.00520 0.85134 A71 0.85557 0.00005 0.00000 0.00470 0.00472 0.86028 A72 1.45283 0.00020 0.00000 0.00451 0.00451 1.45735 A73 2.29049 -0.00011 0.00000 0.00388 0.00388 2.29436 A74 0.75456 0.00011 0.00000 0.00533 0.00536 0.75992 A75 2.20756 0.00024 0.00000 0.00988 0.00991 2.21747 A76 1.52917 -0.00017 0.00000 -0.00142 -0.00143 1.52774 A77 1.43703 -0.00012 0.00000 0.00095 0.00093 1.43797 A78 1.49661 -0.00012 0.00000 0.00011 0.00010 1.49670 A79 2.13783 -0.00004 0.00000 0.00584 0.00586 2.14369 A80 2.07608 -0.00007 0.00000 -0.00135 -0.00138 2.07470 A81 2.07686 0.00008 0.00000 -0.00229 -0.00232 2.07454 A82 1.98860 0.00001 0.00000 -0.00225 -0.00227 1.98633 D1 -2.87810 0.00000 0.00000 0.00428 0.00428 -2.87383 D2 -0.31540 0.00004 0.00000 -0.00769 -0.00769 -0.32309 D3 2.02167 0.00001 0.00000 -0.00043 -0.00043 2.02124 D4 1.61342 -0.00007 0.00000 -0.00243 -0.00243 1.61100 D5 0.60516 0.00020 0.00000 0.01688 0.01684 0.62200 D6 -3.11532 0.00024 0.00000 0.00490 0.00487 -3.11045 D7 -0.77825 0.00021 0.00000 0.01216 0.01213 -0.76612 D8 -1.18650 0.00012 0.00000 0.01017 0.01014 -1.17636 D9 1.38368 -0.00001 0.00000 0.00471 0.00470 1.38839 D10 -2.33679 0.00003 0.00000 -0.00726 -0.00727 -2.34406 D11 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D12 -0.40797 -0.00009 0.00000 -0.00200 -0.00200 -0.40997 D13 1.73874 -0.00005 0.00000 0.00616 0.00616 1.74490 D14 -1.98174 -0.00001 0.00000 -0.00581 -0.00581 -1.98755 D15 0.35534 -0.00003 0.00000 0.00145 0.00145 0.35679 D16 -0.05292 -0.00012 0.00000 -0.00055 -0.00054 -0.05346 D17 3.11538 -0.00024 0.00000 -0.00491 -0.00488 3.11050 D18 -0.60535 -0.00020 0.00000 -0.01679 -0.01675 -0.62210 D19 0.77822 -0.00021 0.00000 -0.01215 -0.01212 0.76610 D20 1.18630 -0.00012 0.00000 -0.01013 -0.01010 1.17620 D21 0.31545 -0.00004 0.00000 0.00769 0.00769 0.32314 D22 2.87790 0.00000 0.00000 -0.00419 -0.00418 2.87372 D23 -2.02171 -0.00001 0.00000 0.00045 0.00045 -2.02126 D24 -1.61363 0.00007 0.00000 0.00247 0.00247 -1.61116 D25 2.33683 -0.00003 0.00000 0.00725 0.00726 2.34408 D26 -1.38390 0.00001 0.00000 -0.00462 -0.00462 -1.38852 D27 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D28 0.40775 0.00009 0.00000 0.00203 0.00203 0.40978 D29 1.98172 0.00001 0.00000 0.00581 0.00581 1.98754 D30 -1.73901 0.00005 0.00000 -0.00606 -0.00606 -1.74507 D31 -0.35544 0.00004 0.00000 -0.00143 -0.00143 -0.35687 D32 0.05264 0.00012 0.00000 0.00059 0.00059 0.05323 D33 -2.46224 -0.00004 0.00000 -0.00036 -0.00035 -2.46259 D34 -1.43811 0.00005 0.00000 0.00232 0.00234 -1.43577 D35 2.14391 0.00004 0.00000 -0.00109 -0.00110 2.14282 D36 -1.99281 0.00009 0.00000 0.00302 0.00302 -1.98978 D37 1.67767 -0.00008 0.00000 0.00070 0.00072 1.67839 D38 2.70181 0.00001 0.00000 0.00338 0.00341 2.70522 D39 0.00064 0.00000 0.00000 -0.00003 -0.00003 0.00062 D40 2.14711 0.00005 0.00000 0.00408 0.00409 2.15120 D41 2.07507 -0.00009 0.00000 -0.00234 -0.00235 2.07272 D42 3.09921 0.00001 0.00000 0.00033 0.00034 3.09955 D43 0.39804 0.00000 0.00000 -0.00308 -0.00309 0.39495 D44 2.54451 0.00005 0.00000 0.00103 0.00103 2.54553 D45 2.53310 -0.00009 0.00000 -0.00180 -0.00180 2.53130 D46 -2.72595 0.00000 0.00000 0.00087 0.00089 -2.72506 D47 0.85607 -0.00001 0.00000 -0.00253 -0.00255 0.85352 D48 3.00253 0.00004 0.00000 0.00157 0.00157 3.00411 D49 -2.70183 -0.00001 0.00000 -0.00337 -0.00341 -2.70524 D50 -1.67776 0.00008 0.00000 -0.00068 -0.00069 -1.67844 D51 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D52 -2.14689 -0.00005 0.00000 -0.00413 -0.00414 -2.15104 D53 1.43807 -0.00005 0.00000 -0.00230 -0.00233 1.43574 D54 2.46215 0.00004 0.00000 0.00040 0.00039 2.46254 D55 -2.14382 -0.00004 0.00000 0.00108 0.00109 -2.14272 D56 1.99301 -0.00009 0.00000 -0.00306 -0.00306 1.98995 D57 -3.09933 -0.00001 0.00000 -0.00031 -0.00033 -3.09966 D58 -2.07525 0.00008 0.00000 0.00238 0.00239 -2.07286 D59 -0.39803 0.00000 0.00000 0.00307 0.00309 -0.39494 D60 -2.54439 -0.00005 0.00000 -0.00107 -0.00107 -2.54546 D61 2.72580 -0.00001 0.00000 -0.00085 -0.00087 2.72493 D62 -2.53331 0.00009 0.00000 0.00185 0.00185 -2.53146 D63 -0.85608 0.00001 0.00000 0.00253 0.00255 -0.85354 D64 -3.00244 -0.00004 0.00000 -0.00161 -0.00161 -3.00405 D65 0.39735 0.00000 0.00000 -0.00306 -0.00307 0.39428 D66 0.85523 0.00000 0.00000 -0.00244 -0.00246 0.85278 D67 2.14301 0.00004 0.00000 -0.00115 -0.00116 2.14185 D68 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D69 2.54437 0.00004 0.00000 0.00102 0.00102 2.54539 D70 3.00225 0.00004 0.00000 0.00164 0.00164 3.00389 D71 -1.99316 0.00008 0.00000 0.00293 0.00294 -1.99022 D72 2.14648 0.00004 0.00000 0.00409 0.00410 2.15059 D73 2.07465 -0.00007 0.00000 -0.00221 -0.00221 2.07244 D74 2.53253 -0.00008 0.00000 -0.00159 -0.00159 2.53094 D75 -2.46287 -0.00003 0.00000 -0.00030 -0.00029 -2.46317 D76 1.67677 -0.00007 0.00000 0.00086 0.00087 1.67764 D77 3.09882 0.00001 0.00000 0.00037 0.00039 3.09920 D78 -2.72649 0.00001 0.00000 0.00099 0.00101 -2.72548 D79 -1.43871 0.00005 0.00000 0.00228 0.00231 -1.43641 D80 2.70093 0.00001 0.00000 0.00344 0.00347 2.70440 D81 -2.02363 -0.00011 0.00000 -0.00266 -0.00266 -2.02629 D82 -0.91038 0.00013 0.00000 0.00587 0.00588 -0.90450 D83 -0.39734 0.00000 0.00000 0.00305 0.00307 -0.39428 D84 -0.85525 0.00000 0.00000 0.00244 0.00246 -0.85279 D85 0.00064 0.00000 0.00000 -0.00003 -0.00003 0.00062 D86 -2.14292 -0.00004 0.00000 0.00114 0.00116 -2.14176 D87 -2.54425 -0.00004 0.00000 -0.00106 -0.00106 -2.54531 D88 -3.00216 -0.00004 0.00000 -0.00167 -0.00167 -3.00383 D89 -2.14627 -0.00005 0.00000 -0.00414 -0.00416 -2.15042 D90 1.99336 -0.00008 0.00000 -0.00297 -0.00297 1.99038 D91 -3.09894 -0.00001 0.00000 -0.00036 -0.00038 -3.09932 D92 2.72634 -0.00001 0.00000 -0.00097 -0.00099 2.72535 D93 -2.70095 -0.00001 0.00000 -0.00344 -0.00347 -2.70442 D94 1.43867 -0.00005 0.00000 -0.00227 -0.00229 1.43638 D95 -2.07483 0.00007 0.00000 0.00224 0.00225 -2.07258 D96 -2.53274 0.00008 0.00000 0.00164 0.00164 -2.53110 D97 -1.67685 0.00007 0.00000 -0.00083 -0.00085 -1.67769 D98 2.46278 0.00003 0.00000 0.00034 0.00034 2.46312 D99 2.02347 0.00011 0.00000 0.00269 0.00269 2.02617 D100 0.91049 -0.00012 0.00000 -0.00587 -0.00589 0.90460 D101 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D102 -0.40863 -0.00009 0.00000 -0.00200 -0.00199 -0.41063 D103 1.38419 -0.00002 0.00000 0.00466 0.00466 1.38885 D104 -2.33667 0.00003 0.00000 -0.00711 -0.00711 -2.34379 D105 0.35458 -0.00003 0.00000 0.00154 0.00154 0.35612 D106 -0.05372 -0.00012 0.00000 -0.00047 -0.00047 -0.05419 D107 1.73910 -0.00005 0.00000 0.00618 0.00618 1.74529 D108 -1.98176 0.00000 0.00000 -0.00559 -0.00559 -1.98735 D109 2.02084 0.00001 0.00000 -0.00061 -0.00061 2.02023 D110 1.61255 -0.00008 0.00000 -0.00262 -0.00262 1.60993 D111 -2.87782 -0.00001 0.00000 0.00404 0.00403 -2.87378 D112 -0.31550 0.00004 0.00000 -0.00773 -0.00773 -0.32323 D113 -0.77971 0.00022 0.00000 0.01222 0.01219 -0.76751 D114 -1.18800 0.00013 0.00000 0.01021 0.01019 -1.17782 D115 0.60482 0.00020 0.00000 0.01687 0.01684 0.62166 D116 -3.11605 0.00025 0.00000 0.00510 0.00507 -3.11098 D117 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D118 0.40841 0.00009 0.00000 0.00203 0.00203 0.41044 D119 2.33671 -0.00003 0.00000 0.00710 0.00710 2.34381 D120 -1.38442 0.00002 0.00000 -0.00457 -0.00457 -1.38898 D121 -0.35468 0.00003 0.00000 -0.00152 -0.00152 -0.35620 D122 0.05345 0.00012 0.00000 0.00052 0.00052 0.05396 D123 1.98175 0.00000 0.00000 0.00559 0.00559 1.98734 D124 -1.73937 0.00005 0.00000 -0.00608 -0.00608 -1.74546 D125 0.77967 -0.00022 0.00000 -0.01221 -0.01218 0.76749 D126 1.18780 -0.00013 0.00000 -0.01018 -0.01015 1.17766 D127 3.11611 -0.00025 0.00000 -0.00511 -0.00508 3.11103 D128 -0.60502 -0.00020 0.00000 -0.01678 -0.01675 -0.62176 D129 -2.02088 -0.00001 0.00000 0.00062 0.00062 -2.02026 D130 -1.61275 0.00008 0.00000 0.00266 0.00266 -1.61009 D131 0.31555 -0.00004 0.00000 0.00773 0.00773 0.32328 D132 2.87761 0.00001 0.00000 -0.00394 -0.00394 2.87367 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019972 0.001800 NO RMS Displacement 0.003982 0.001200 NO Predicted change in Energy=-8.414318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401659 0.000014 0.306296 2 6 0 -0.981300 1.207625 -0.236581 3 1 0 -1.768398 0.000045 1.317859 4 1 0 -0.850733 1.280917 -1.300516 5 1 0 -1.302073 2.124626 0.225605 6 6 0 -0.981352 -1.207659 -0.236523 7 1 0 -1.302231 -2.124595 0.225716 8 1 0 -0.850890 -1.281015 -1.300469 9 6 0 1.401072 0.000017 -0.306800 10 6 0 0.981352 1.207510 0.236751 11 1 0 1.766830 0.000048 -1.318713 12 1 0 0.852005 1.280210 1.300877 13 1 0 1.301817 2.124612 -0.225454 14 6 0 0.981406 -1.207541 0.236692 15 1 0 1.301982 -2.124576 -0.225567 16 1 0 0.852168 -1.280304 1.300830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389151 0.000000 3 H 1.075991 2.119919 0.000000 4 H 2.127458 1.074420 3.055917 0.000000 5 H 2.128475 1.075826 2.433994 1.801277 0.000000 6 C 1.389167 2.415285 2.119927 2.709641 3.379431 7 H 2.128461 3.379409 2.433964 3.759089 4.249222 8 H 2.127458 2.709649 3.055908 2.561932 3.759104 9 C 2.869004 2.671881 3.561608 2.774672 3.479139 10 C 2.672382 2.018922 3.191848 2.392721 2.460743 11 H 3.560895 3.190842 4.410141 2.914206 4.039420 12 H 2.776166 2.393753 2.916441 3.109110 2.551333 13 H 3.479290 2.460410 4.040028 2.549716 2.642669 14 C 2.672458 3.147893 3.191960 3.451401 4.039522 15 H 3.479430 4.039439 4.040223 4.169782 5.004036 16 H 2.776337 3.451815 2.916667 4.028241 4.170181 6 7 8 9 10 6 C 0.000000 7 H 1.075825 0.000000 8 H 1.074423 1.801271 0.000000 9 C 2.671959 3.479280 2.774842 0.000000 10 C 3.147894 4.039529 3.451509 1.389120 0.000000 11 H 3.190955 4.039617 2.914431 1.075987 2.120003 12 H 3.451709 4.170061 4.028241 2.127203 1.074420 13 H 4.039433 5.004037 4.169904 2.128467 1.075829 14 C 2.018998 2.460916 2.392817 1.389136 2.415051 15 H 2.460583 2.643024 2.549876 2.128453 3.379251 16 H 2.393851 2.551495 3.109206 2.127202 2.708906 11 12 13 14 15 11 H 0.000000 12 H 3.055810 0.000000 13 H 2.434178 1.801397 0.000000 14 C 2.120011 2.708900 3.379273 0.000000 15 H 2.434149 3.758334 4.249188 1.075828 0.000000 16 H 3.055800 2.560514 3.758348 1.074423 1.801392 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 -1.407412 -0.000027 -0.278426 2 6 0 -0.976351 -1.207636 0.255998 3 1 0 -1.794162 -0.000060 -1.282508 4 1 0 -0.824686 -1.280927 1.317131 5 1 0 -1.306231 -2.124639 -0.199728 6 6 0 -0.976418 1.207649 0.255940 7 1 0 -1.306415 2.124583 -0.199837 8 1 0 -0.824858 1.281006 1.317087 9 6 0 1.406939 -0.000014 0.278904 10 6 0 0.976517 -1.207510 -0.256206 11 1 0 1.792715 -0.000043 1.283357 12 1 0 0.826070 -1.280211 -1.317554 13 1 0 1.306101 -2.124610 0.199546 14 6 0 0.976559 1.207541 -0.256149 15 1 0 1.306244 2.124578 0.199654 16 1 0 0.826218 1.280303 -1.317511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830093 4.0467848 2.4746661 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 231.8289905817 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) = -231.619291579 A.U. after 10 cycles Convg = 0.5083D-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 -0.001212938 -0.000011051 0.000468591 2 6 -0.000137008 -0.000506839 -0.000233960 3 1 -0.000250395 0.000000599 -0.000114022 4 1 0.000025077 -0.000021006 0.000103620 5 1 0.000417193 0.000221787 0.000170868 6 6 -0.000144539 0.000520888 -0.000233588 7 1 0.000425895 -0.000225041 0.000173258 8 1 0.000032293 0.000020726 0.000105802 9 6 0.001302426 -0.000011235 -0.000417421 10 6 0.000162920 -0.000517474 0.000200354 11 1 0.000242883 0.000000630 0.000110400 12 1 -0.000091012 0.000008939 -0.000108583 13 1 -0.000418269 0.000222419 -0.000156119 14 6 0.000171007 0.000531822 0.000200005 15 1 -0.000427059 -0.000225737 -0.000158460 16 1 -0.000098474 -0.000009425 -0.000110745 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302426 RMS 0.000358254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215375 RMS 0.000082507 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02289 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03236 0.03704 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04426 0.04871 0.04955 Eigenvalues --- 0.04970 0.05185 0.05788 0.05983 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12778 0.24732 0.24931 Eigenvalues --- 0.24969 0.26203 0.26943 0.27502 0.27954 Eigenvalues --- 0.28210 0.31691 0.32313 0.32466 0.33061 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 0.31414 -0.31381 0.23660 -0.23632 0.23568 R21 R15 R25 R12 R22 1 -0.23539 0.16371 -0.16343 0.16093 -0.16065 RFO step: Lambda0=6.748211538D-11 Lambda=-1.72490634D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070469 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62512 -0.00003 0.00000 0.00032 0.00032 2.62543 R2 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R3 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62545 R4 5.05007 0.00020 0.00000 0.00155 0.00155 5.05162 R5 5.24619 0.00004 0.00000 -0.00050 -0.00050 5.24569 R6 5.05021 0.00020 0.00000 0.00151 0.00152 5.05173 R7 5.24652 0.00004 0.00000 -0.00059 -0.00059 5.24593 R8 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R9 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R10 5.04912 0.00022 0.00000 0.00167 0.00168 5.05080 R11 3.81521 0.00007 0.00000 -0.00143 -0.00143 3.81378 R12 4.52354 -0.00009 0.00000 -0.00307 -0.00307 4.52047 R13 4.64950 -0.00005 0.00000 -0.00329 -0.00329 4.64621 R14 5.24337 0.00005 0.00000 -0.00007 -0.00007 5.24330 R15 4.52159 -0.00007 0.00000 -0.00269 -0.00269 4.51889 R16 4.65013 -0.00005 0.00000 -0.00326 -0.00326 4.64687 R17 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R18 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R19 5.04927 0.00021 0.00000 0.00164 0.00164 5.05091 R20 3.81535 0.00007 0.00000 -0.00147 -0.00147 3.81388 R21 4.64983 -0.00006 0.00000 -0.00337 -0.00338 4.64645 R22 4.52372 -0.00009 0.00000 -0.00315 -0.00315 4.52057 R23 4.65046 -0.00005 0.00000 -0.00334 -0.00334 4.64712 R24 5.24369 0.00005 0.00000 -0.00016 -0.00016 5.24353 R25 4.52177 -0.00007 0.00000 -0.00277 -0.00278 4.51899 R26 2.62506 -0.00004 0.00000 0.00032 0.00032 2.62537 R27 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R28 2.62509 -0.00004 0.00000 0.00031 0.00031 2.62539 R29 2.03036 -0.00004 0.00000 -0.00016 -0.00016 2.03020 R30 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R31 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03037 -0.00004 0.00000 -0.00017 -0.00017 2.03020 A1 2.06067 0.00008 0.00000 0.00047 0.00047 2.06113 A2 2.10770 -0.00020 0.00000 -0.00149 -0.00149 2.10622 A3 1.68383 -0.00017 0.00000 -0.00157 -0.00158 1.68225 A4 1.87049 -0.00013 0.00000 -0.00148 -0.00148 1.86901 A5 2.06066 0.00008 0.00000 0.00048 0.00048 2.06113 A6 1.90539 0.00007 0.00000 0.00088 0.00088 1.90627 A7 1.51063 0.00008 0.00000 0.00091 0.00092 1.51155 A8 1.90544 0.00007 0.00000 0.00088 0.00088 1.90631 A9 1.51070 0.00008 0.00000 0.00091 0.00091 1.51161 A10 1.68388 -0.00017 0.00000 -0.00159 -0.00159 1.68229 A11 1.87053 -0.00013 0.00000 -0.00149 -0.00150 1.86903 A12 0.93767 -0.00011 0.00000 -0.00059 -0.00059 0.93708 A13 1.04002 -0.00008 0.00000 -0.00043 -0.00043 1.03959 A14 1.04004 -0.00008 0.00000 -0.00043 -0.00043 1.03961 A15 0.95857 -0.00005 0.00000 -0.00028 -0.00028 0.95829 A16 2.07494 0.00007 0.00000 -0.00010 -0.00010 2.07484 A17 2.07472 -0.00005 0.00000 0.00042 0.00042 2.07513 A18 1.45773 0.00016 0.00000 0.00158 0.00158 1.45931 A19 2.21808 0.00013 0.00000 0.00182 0.00182 2.21990 A20 1.98614 0.00002 0.00000 0.00003 0.00002 1.98617 A21 2.14227 -0.00006 0.00000 -0.00040 -0.00040 2.14187 A22 1.43668 -0.00008 0.00000 -0.00064 -0.00064 1.43605 A23 2.29480 -0.00015 0.00000 -0.00152 -0.00152 2.29329 A24 1.49731 -0.00011 0.00000 -0.00104 -0.00104 1.49627 A25 1.52784 -0.00013 0.00000 -0.00195 -0.00195 1.52589 A26 0.86018 -0.00001 0.00000 0.00006 0.00006 0.86024 A27 0.85153 -0.00002 0.00000 0.00026 0.00026 0.85180 A28 0.75992 0.00003 0.00000 0.00054 0.00054 0.76046 A29 2.07467 -0.00005 0.00000 0.00042 0.00043 2.07510 A30 2.07491 0.00007 0.00000 -0.00009 -0.00009 2.07482 A31 1.45768 0.00017 0.00000 0.00159 0.00159 1.45927 A32 2.21803 0.00013 0.00000 0.00184 0.00184 2.21987 A33 1.98613 0.00002 0.00000 0.00003 0.00003 1.98616 A34 2.29491 -0.00015 0.00000 -0.00154 -0.00154 2.29337 A35 1.52804 -0.00014 0.00000 -0.00199 -0.00199 1.52605 A36 1.49738 -0.00011 0.00000 -0.00106 -0.00106 1.49632 A37 1.43668 -0.00008 0.00000 -0.00066 -0.00066 1.43603 A38 2.14227 -0.00006 0.00000 -0.00041 -0.00041 2.14186 A39 0.85149 -0.00002 0.00000 0.00027 0.00027 0.85176 A40 0.86015 -0.00001 0.00000 0.00007 0.00007 0.86021 A41 0.75987 0.00003 0.00000 0.00056 0.00056 0.76043 A42 0.93796 -0.00011 0.00000 -0.00064 -0.00064 0.93732 A43 1.04076 -0.00010 0.00000 -0.00058 -0.00058 1.04019 A44 1.90477 0.00007 0.00000 0.00085 0.00085 1.90561 A45 1.68428 -0.00017 0.00000 -0.00164 -0.00164 1.68264 A46 1.04078 -0.00010 0.00000 -0.00058 -0.00058 1.04020 A47 0.95971 -0.00008 0.00000 -0.00053 -0.00053 0.95917 A48 1.50980 0.00009 0.00000 0.00091 0.00091 1.51072 A49 1.87155 -0.00015 0.00000 -0.00168 -0.00168 1.86987 A50 1.68423 -0.00017 0.00000 -0.00163 -0.00163 1.68260 A51 1.90481 0.00007 0.00000 0.00084 0.00084 1.90566 A52 1.87152 -0.00015 0.00000 -0.00167 -0.00167 1.86985 A53 1.50987 0.00009 0.00000 0.00091 0.00091 1.51078 A54 2.06085 0.00008 0.00000 0.00040 0.00040 2.06125 A55 2.10744 -0.00020 0.00000 -0.00141 -0.00141 2.10603 A56 2.06084 0.00008 0.00000 0.00041 0.00041 2.06125 A57 0.86031 -0.00002 0.00000 0.00001 0.00001 0.86033 A58 0.85138 -0.00002 0.00000 0.00027 0.00027 0.85165 A59 1.45740 0.00017 0.00000 0.00162 0.00162 1.45903 A60 2.29426 -0.00015 0.00000 -0.00151 -0.00151 2.29274 A61 0.75996 0.00003 0.00000 0.00052 0.00052 0.76049 A62 2.14369 -0.00008 0.00000 -0.00067 -0.00067 2.14302 A63 1.49663 -0.00010 0.00000 -0.00099 -0.00099 1.49565 A64 2.21752 0.00014 0.00000 0.00188 0.00188 2.21940 A65 1.43796 -0.00010 0.00000 -0.00088 -0.00088 1.43708 A66 1.52754 -0.00014 0.00000 -0.00197 -0.00197 1.52557 A67 2.07457 0.00010 0.00000 0.00003 0.00003 2.07460 A68 2.07475 -0.00005 0.00000 0.00043 0.00043 2.07518 A69 1.98634 0.00000 0.00000 -0.00003 -0.00003 1.98631 A70 0.85134 -0.00002 0.00000 0.00028 0.00028 0.85162 A71 0.86028 -0.00002 0.00000 0.00002 0.00002 0.86031 A72 1.45735 0.00017 0.00000 0.00164 0.00164 1.45898 A73 2.29436 -0.00016 0.00000 -0.00154 -0.00154 2.29283 A74 0.75992 0.00003 0.00000 0.00054 0.00054 0.76046 A75 2.21747 0.00014 0.00000 0.00190 0.00190 2.21937 A76 1.52774 -0.00014 0.00000 -0.00201 -0.00201 1.52573 A77 1.43797 -0.00010 0.00000 -0.00090 -0.00090 1.43707 A78 1.49670 -0.00010 0.00000 -0.00101 -0.00101 1.49570 A79 2.14369 -0.00008 0.00000 -0.00068 -0.00068 2.14301 A80 2.07470 -0.00005 0.00000 0.00044 0.00044 2.07514 A81 2.07454 0.00010 0.00000 0.00004 0.00004 2.07458 A82 1.98633 0.00000 0.00000 -0.00002 -0.00002 1.98631 D1 -2.87383 0.00001 0.00000 0.00016 0.00016 -2.87367 D2 -0.32309 0.00010 0.00000 0.00078 0.00078 -0.32231 D3 2.02124 0.00001 0.00000 0.00016 0.00016 2.02140 D4 1.61100 -0.00004 0.00000 -0.00018 -0.00018 1.61082 D5 0.62200 0.00009 0.00000 0.00176 0.00176 0.62375 D6 -3.11045 0.00018 0.00000 0.00238 0.00238 -3.10807 D7 -0.76612 0.00009 0.00000 0.00176 0.00176 -0.76436 D8 -1.17636 0.00004 0.00000 0.00142 0.00142 -1.17494 D9 1.38839 0.00000 0.00000 -0.00005 -0.00005 1.38834 D10 -2.34406 0.00009 0.00000 0.00057 0.00057 -2.34349 D11 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D12 -0.40997 -0.00005 0.00000 -0.00039 -0.00039 -0.41036 D13 1.74490 -0.00004 0.00000 -0.00025 -0.00025 1.74465 D14 -1.98755 0.00004 0.00000 0.00037 0.00037 -1.98718 D15 0.35679 -0.00005 0.00000 -0.00025 -0.00025 0.35653 D16 -0.05346 -0.00009 0.00000 -0.00059 -0.00059 -0.05405 D17 3.11050 -0.00018 0.00000 -0.00239 -0.00239 3.10811 D18 -0.62210 -0.00009 0.00000 -0.00172 -0.00172 -0.62383 D19 0.76610 -0.00009 0.00000 -0.00175 -0.00175 0.76435 D20 1.17620 -0.00004 0.00000 -0.00140 -0.00140 1.17480 D21 0.32314 -0.00010 0.00000 -0.00079 -0.00079 0.32235 D22 2.87372 -0.00001 0.00000 -0.00012 -0.00012 2.87360 D23 -2.02126 -0.00001 0.00000 -0.00015 -0.00015 -2.02142 D24 -1.61116 0.00004 0.00000 0.00020 0.00020 -1.61096 D25 2.34408 -0.00009 0.00000 -0.00059 -0.00058 2.34350 D26 -1.38852 0.00000 0.00000 0.00008 0.00008 -1.38844 D27 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00027 D28 0.40978 0.00005 0.00000 0.00041 0.00041 0.41019 D29 1.98754 -0.00005 0.00000 -0.00038 -0.00038 1.98716 D30 -1.74507 0.00005 0.00000 0.00029 0.00029 -1.74478 D31 -0.35687 0.00005 0.00000 0.00026 0.00026 -0.35660 D32 0.05323 0.00009 0.00000 0.00062 0.00062 0.05385 D33 -2.46259 -0.00003 0.00000 -0.00022 -0.00022 -2.46281 D34 -1.43577 0.00003 0.00000 0.00039 0.00039 -1.43538 D35 2.14282 0.00004 0.00000 -0.00003 -0.00003 2.14278 D36 -1.98978 0.00007 0.00000 0.00150 0.00150 -1.98829 D37 1.67839 -0.00007 0.00000 -0.00030 -0.00029 1.67810 D38 2.70522 -0.00001 0.00000 0.00031 0.00031 2.70553 D39 0.00062 0.00000 0.00000 -0.00011 -0.00011 0.00051 D40 2.15120 0.00003 0.00000 0.00142 0.00142 2.15262 D41 2.07272 -0.00005 0.00000 -0.00059 -0.00059 2.07213 D42 3.09955 0.00001 0.00000 0.00001 0.00001 3.09956 D43 0.39495 0.00002 0.00000 -0.00040 -0.00040 0.39454 D44 2.54553 0.00005 0.00000 0.00112 0.00112 2.54665 D45 2.53130 -0.00004 0.00000 -0.00052 -0.00052 2.53077 D46 -2.72506 0.00001 0.00000 0.00008 0.00008 -2.72498 D47 0.85352 0.00002 0.00000 -0.00034 -0.00034 0.85319 D48 3.00411 0.00005 0.00000 0.00119 0.00119 3.00530 D49 -2.70524 0.00001 0.00000 -0.00031 -0.00031 -2.70555 D50 -1.67844 0.00007 0.00000 0.00031 0.00031 -1.67814 D51 -0.00052 0.00000 0.00000 0.00010 0.00010 -0.00042 D52 -2.15104 -0.00003 0.00000 -0.00145 -0.00145 -2.15248 D53 1.43574 -0.00003 0.00000 -0.00038 -0.00038 1.43536 D54 2.46254 0.00003 0.00000 0.00024 0.00024 2.46278 D55 -2.14272 -0.00004 0.00000 0.00003 0.00003 -2.14270 D56 1.98995 -0.00007 0.00000 -0.00152 -0.00152 1.98843 D57 -3.09966 -0.00001 0.00000 0.00000 -0.00001 -3.09967 D58 -2.07286 0.00005 0.00000 0.00061 0.00061 -2.07225 D59 -0.39494 -0.00002 0.00000 0.00040 0.00040 -0.39454 D60 -2.54546 -0.00005 0.00000 -0.00114 -0.00114 -2.54660 D61 2.72493 -0.00001 0.00000 -0.00007 -0.00007 2.72486 D62 -2.53146 0.00004 0.00000 0.00055 0.00055 -2.53091 D63 -0.85354 -0.00002 0.00000 0.00034 0.00034 -0.85320 D64 -3.00405 -0.00005 0.00000 -0.00121 -0.00120 -3.00525 D65 0.39428 0.00002 0.00000 -0.00028 -0.00028 0.39399 D66 0.85278 0.00003 0.00000 -0.00019 -0.00019 0.85259 D67 2.14185 0.00004 0.00000 0.00006 0.00006 2.14191 D68 -0.00052 0.00000 0.00000 0.00010 0.00010 -0.00042 D69 2.54539 0.00005 0.00000 0.00118 0.00118 2.54657 D70 3.00389 0.00005 0.00000 0.00128 0.00127 3.00516 D71 -1.99022 0.00007 0.00000 0.00152 0.00152 -1.98870 D72 2.15059 0.00003 0.00000 0.00156 0.00156 2.15215 D73 2.07244 -0.00004 0.00000 -0.00050 -0.00050 2.07194 D74 2.53094 -0.00004 0.00000 -0.00041 -0.00041 2.53053 D75 -2.46317 -0.00002 0.00000 -0.00016 -0.00016 -2.46333 D76 1.67764 -0.00006 0.00000 -0.00012 -0.00012 1.67752 D77 3.09920 0.00001 0.00000 0.00011 0.00011 3.09931 D78 -2.72548 0.00002 0.00000 0.00020 0.00021 -2.72528 D79 -1.43641 0.00003 0.00000 0.00045 0.00045 -1.43595 D80 2.70440 -0.00001 0.00000 0.00049 0.00049 2.70489 D81 -2.02629 -0.00007 0.00000 -0.00092 -0.00092 -2.02720 D82 -0.90450 0.00004 0.00000 0.00057 0.00057 -0.90393 D83 -0.39428 -0.00002 0.00000 0.00028 0.00028 -0.39399 D84 -0.85279 -0.00003 0.00000 0.00019 0.00019 -0.85260 D85 0.00062 0.00000 0.00000 -0.00011 -0.00011 0.00051 D86 -2.14176 -0.00004 0.00000 -0.00006 -0.00006 -2.14183 D87 -2.54531 -0.00005 0.00000 -0.00120 -0.00120 -2.54651 D88 -3.00383 -0.00006 0.00000 -0.00129 -0.00129 -3.00512 D89 -2.15042 -0.00003 0.00000 -0.00159 -0.00159 -2.15201 D90 1.99038 -0.00007 0.00000 -0.00154 -0.00154 1.98884 D91 -3.09932 -0.00001 0.00000 -0.00010 -0.00010 -3.09942 D92 2.72535 -0.00002 0.00000 -0.00019 -0.00019 2.72516 D93 -2.70442 0.00001 0.00000 -0.00049 -0.00049 -2.70491 D94 1.43638 -0.00003 0.00000 -0.00045 -0.00045 1.43594 D95 -2.07258 0.00004 0.00000 0.00052 0.00052 -2.07206 D96 -2.53110 0.00004 0.00000 0.00043 0.00043 -2.53067 D97 -1.67769 0.00006 0.00000 0.00014 0.00013 -1.67756 D98 2.46312 0.00003 0.00000 0.00018 0.00018 2.46329 D99 2.02617 0.00007 0.00000 0.00093 0.00093 2.02710 D100 0.90460 -0.00004 0.00000 -0.00058 -0.00058 0.90402 D101 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00027 D102 -0.41063 -0.00005 0.00000 -0.00028 -0.00028 -0.41090 D103 1.38885 0.00000 0.00000 -0.00013 -0.00013 1.38872 D104 -2.34379 0.00009 0.00000 0.00064 0.00064 -2.34314 D105 0.35612 -0.00004 0.00000 -0.00011 -0.00011 0.35600 D106 -0.05419 -0.00009 0.00000 -0.00045 -0.00045 -0.05463 D107 1.74529 -0.00005 0.00000 -0.00030 -0.00030 1.74498 D108 -1.98735 0.00005 0.00000 0.00047 0.00047 -1.98687 D109 2.02023 0.00001 0.00000 0.00017 0.00017 2.02040 D110 1.60993 -0.00004 0.00000 -0.00017 -0.00017 1.60976 D111 -2.87378 0.00000 0.00000 -0.00002 -0.00002 -2.87381 D112 -0.32323 0.00009 0.00000 0.00075 0.00075 -0.32248 D113 -0.76751 0.00010 0.00000 0.00199 0.00199 -0.76553 D114 -1.17782 0.00005 0.00000 0.00166 0.00166 -1.17616 D115 0.62166 0.00009 0.00000 0.00180 0.00180 0.62345 D116 -3.11098 0.00019 0.00000 0.00258 0.00257 -3.10840 D117 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D118 0.41044 0.00005 0.00000 0.00030 0.00030 0.41074 D119 2.34381 -0.00009 0.00000 -0.00066 -0.00065 2.34316 D120 -1.38898 0.00000 0.00000 0.00017 0.00016 -1.38882 D121 -0.35620 0.00004 0.00000 0.00012 0.00012 -0.35608 D122 0.05396 0.00009 0.00000 0.00047 0.00047 0.05444 D123 1.98734 -0.00005 0.00000 -0.00048 -0.00048 1.98686 D124 -1.74546 0.00005 0.00000 0.00034 0.00034 -1.74511 D125 0.76749 -0.00010 0.00000 -0.00198 -0.00198 0.76551 D126 1.17766 -0.00005 0.00000 -0.00163 -0.00163 1.17603 D127 3.11103 -0.00019 0.00000 -0.00259 -0.00259 3.10845 D128 -0.62176 -0.00009 0.00000 -0.00177 -0.00177 -0.62353 D129 -2.02026 0.00000 0.00000 -0.00016 -0.00016 -2.02042 D130 -1.61009 0.00004 0.00000 0.00019 0.00019 -1.60990 D131 0.32328 -0.00010 0.00000 -0.00076 -0.00076 0.32252 D132 2.87367 0.00000 0.00000 0.00006 0.00006 2.87373 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003735 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-8.617316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402964 0.000010 0.306796 2 6 0 -0.981013 1.207260 -0.236079 3 1 0 -1.770229 0.000040 1.318133 4 1 0 -0.850071 1.280238 -1.299905 5 1 0 -1.300205 2.124932 0.226028 6 6 0 -0.981051 -1.207289 -0.236025 7 1 0 -1.300324 -2.124909 0.226130 8 1 0 -0.850182 -1.280323 -1.299858 9 6 0 1.402510 0.000012 -0.307183 10 6 0 0.981107 1.207170 0.236241 11 1 0 1.768806 0.000043 -1.318868 12 1 0 0.851154 1.279735 1.300215 13 1 0 1.299957 2.124927 -0.225938 14 6 0 0.981148 -1.207196 0.236187 15 1 0 1.300083 -2.124899 -0.226040 16 1 0 0.851271 -1.279816 1.300167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 H 1.075959 2.120334 0.000000 4 H 2.127478 1.074336 3.056096 0.000000 5 H 2.128938 1.075895 2.434909 1.801278 0.000000 6 C 1.389329 2.414549 2.120343 2.708651 3.379209 7 H 2.128925 3.379193 2.434890 3.758528 4.249841 8 H 2.127476 2.708654 3.056091 2.560560 3.758538 9 C 2.871872 2.672767 3.564817 2.774634 3.479118 10 C 2.673201 2.018168 3.193353 2.391295 2.459019 11 H 3.564113 3.192383 4.413450 2.915094 4.039887 12 H 2.775900 2.392130 2.917120 3.107216 2.548839 13 H 3.479203 2.458667 4.040463 2.547455 2.639150 14 C 2.673260 3.146857 3.193447 3.449676 4.038286 15 H 3.479312 4.038166 4.040625 4.167890 5.002692 16 H 2.776025 3.450053 2.917296 4.026017 4.168325 6 7 8 9 10 6 C 0.000000 7 H 1.075894 0.000000 8 H 1.074337 1.801275 0.000000 9 C 2.672827 3.479228 2.774758 0.000000 10 C 3.146857 4.038289 3.449759 1.389287 0.000000 11 H 3.192478 4.040049 2.915269 1.075955 2.120375 12 H 3.449971 4.168227 4.026017 2.127301 1.074334 13 H 4.038164 5.002693 4.167988 2.128939 1.075896 14 C 2.018219 2.459149 2.391348 1.389298 2.414366 15 H 2.458797 2.639427 2.547554 2.128926 3.379073 16 H 2.392185 2.548941 3.107261 2.127299 2.708117 11 12 13 14 15 11 H 0.000000 12 H 3.056025 0.000000 13 H 2.435046 1.801365 0.000000 14 C 2.120384 2.708114 3.379089 0.000000 15 H 2.435027 3.757995 4.249827 1.075896 0.000000 16 H 3.056020 2.559551 3.758004 1.074336 1.801362 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 -1.408962 -0.000019 -0.277815 2 6 0 -0.975906 -1.207268 0.256245 3 1 0 -1.796998 -0.000050 -1.281366 4 1 0 -0.823059 -1.280245 1.317146 5 1 0 -1.304554 -2.124941 -0.199183 6 6 0 -0.975952 1.207282 0.256192 7 1 0 -1.304687 2.124900 -0.199282 8 1 0 -0.823179 1.280315 1.317101 9 6 0 1.408573 -0.000014 0.278197 10 6 0 0.976060 -1.207172 -0.256424 11 1 0 1.795648 -0.000043 1.282115 12 1 0 0.824200 -1.279738 -1.317493 13 1 0 1.304373 -2.124929 0.199083 14 6 0 0.976095 1.207194 -0.256371 15 1 0 1.304489 2.124898 0.199182 16 1 0 0.824311 1.279814 -1.317448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851837 4.0453142 2.4744954 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 231.8304874079 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) = -231.619305974 A.U. after 8 cycles Convg = 0.5959D-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 -0.000711454 -0.000006914 0.000324629 2 6 -0.000199100 -0.000409978 -0.000186283 3 1 -0.000228858 0.000000069 -0.000101924 4 1 -0.000033513 -0.000015092 0.000039138 5 1 0.000320585 0.000160214 0.000117477 6 6 -0.000204814 0.000419763 -0.000187023 7 1 0.000327549 -0.000162711 0.000119026 8 1 -0.000029306 0.000014678 0.000040080 9 6 0.000782017 -0.000006981 -0.000286431 10 6 0.000207882 -0.000408273 0.000157872 11 1 0.000230185 0.000000067 0.000100463 12 1 -0.000016194 0.000004248 -0.000041144 13 1 -0.000315663 0.000158859 -0.000105450 14 6 0.000213955 0.000418218 0.000158618 15 1 -0.000322673 -0.000161389 -0.000106968 16 1 -0.000020597 -0.000004777 -0.000042080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782017 RMS 0.000249367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140022 RMS 0.000058527 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02287 0.01505 0.01738 0.01892 0.02044 Eigenvalues --- 0.02392 0.02629 0.03251 0.03704 0.04011 Eigenvalues --- 0.04059 0.04158 0.04203 0.04481 0.04955 Eigenvalues --- 0.04964 0.05182 0.05358 0.05789 0.05984 Eigenvalues --- 0.06116 0.06815 0.06839 0.09635 0.10060 Eigenvalues --- 0.10350 0.10545 0.11532 0.24742 0.24934 Eigenvalues --- 0.24976 0.25986 0.26949 0.27513 0.27781 Eigenvalues --- 0.28211 0.31684 0.32317 0.32451 0.33061 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R13 R23 1 0.31472 -0.31333 0.23702 0.23610 -0.23573 R21 R15 R25 R12 R22 1 -0.23480 0.16415 -0.16291 0.16139 -0.16010 RFO step: Lambda0=5.203531703D-11 Lambda=-2.66039124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148877 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00006 0.00000 0.00023 0.00023 2.62566 R2 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R3 2.62545 -0.00006 0.00000 0.00021 0.00021 2.62566 R4 5.05162 0.00013 0.00000 0.00426 0.00427 5.05588 R5 5.24569 0.00003 0.00000 0.00020 0.00020 5.24589 R6 5.05173 0.00013 0.00000 0.00419 0.00420 5.05593 R7 5.24593 0.00003 0.00000 0.00000 0.00000 5.24593 R8 2.03020 -0.00004 0.00000 -0.00021 -0.00021 2.02999 R9 2.03315 0.00007 0.00000 0.00017 0.00017 2.03332 R10 5.05080 0.00014 0.00000 0.00461 0.00462 5.05542 R11 3.81378 0.00007 0.00000 -0.00062 -0.00062 3.81316 R12 4.52047 -0.00003 0.00000 -0.00394 -0.00395 4.51652 R13 4.64621 -0.00003 0.00000 -0.00577 -0.00578 4.64043 R14 5.24330 0.00004 0.00000 0.00140 0.00141 5.24471 R15 4.51889 -0.00002 0.00000 -0.00303 -0.00303 4.51586 R16 4.64687 -0.00003 0.00000 -0.00582 -0.00582 4.64105 R17 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R18 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R19 5.05091 0.00014 0.00000 0.00454 0.00455 5.05546 R20 3.81388 0.00007 0.00000 -0.00070 -0.00069 3.81319 R21 4.64645 -0.00003 0.00000 -0.00595 -0.00596 4.64050 R22 4.52057 -0.00003 0.00000 -0.00409 -0.00410 4.51648 R23 4.64712 -0.00003 0.00000 -0.00600 -0.00600 4.64112 R24 5.24353 0.00004 0.00000 0.00121 0.00121 5.24474 R25 4.51899 -0.00002 0.00000 -0.00317 -0.00318 4.51581 R26 2.62537 -0.00006 0.00000 0.00025 0.00025 2.62562 R27 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R28 2.62539 -0.00006 0.00000 0.00022 0.00022 2.62562 R29 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02997 R30 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R31 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R32 2.03020 -0.00002 0.00000 -0.00024 -0.00024 2.02996 A1 2.06113 0.00006 0.00000 0.00112 0.00112 2.06226 A2 2.10622 -0.00013 0.00000 -0.00297 -0.00297 2.10324 A3 1.68225 -0.00012 0.00000 -0.00310 -0.00310 1.67915 A4 1.86901 -0.00009 0.00000 -0.00294 -0.00294 1.86607 A5 2.06113 0.00006 0.00000 0.00114 0.00114 2.06227 A6 1.90627 0.00005 0.00000 0.00219 0.00220 1.90847 A7 1.51155 0.00006 0.00000 0.00235 0.00235 1.51390 A8 1.90631 0.00005 0.00000 0.00218 0.00218 1.90850 A9 1.51161 0.00006 0.00000 0.00232 0.00233 1.51393 A10 1.68229 -0.00012 0.00000 -0.00312 -0.00312 1.67917 A11 1.86903 -0.00009 0.00000 -0.00296 -0.00297 1.86607 A12 0.93708 -0.00009 0.00000 -0.00155 -0.00155 0.93552 A13 1.03959 -0.00007 0.00000 -0.00127 -0.00128 1.03831 A14 1.03961 -0.00007 0.00000 -0.00129 -0.00129 1.03832 A15 0.95829 -0.00005 0.00000 -0.00103 -0.00104 0.95725 A16 2.07484 0.00005 0.00000 -0.00020 -0.00021 2.07463 A17 2.07513 -0.00003 0.00000 0.00131 0.00132 2.07645 A18 1.45931 0.00011 0.00000 0.00310 0.00311 1.46242 A19 2.21990 0.00009 0.00000 0.00336 0.00336 2.22327 A20 1.98617 0.00001 0.00000 0.00004 0.00003 1.98620 A21 2.14187 -0.00004 0.00000 -0.00082 -0.00082 2.14105 A22 1.43605 -0.00005 0.00000 -0.00098 -0.00097 1.43507 A23 2.29329 -0.00012 0.00000 -0.00401 -0.00401 2.28927 A24 1.49627 -0.00008 0.00000 -0.00253 -0.00253 1.49374 A25 1.52589 -0.00010 0.00000 -0.00474 -0.00475 1.52115 A26 0.86024 -0.00001 0.00000 -0.00028 -0.00028 0.85996 A27 0.85180 -0.00002 0.00000 0.00034 0.00034 0.85213 A28 0.76046 0.00001 0.00000 0.00085 0.00085 0.76131 A29 2.07510 -0.00003 0.00000 0.00133 0.00134 2.07644 A30 2.07482 0.00005 0.00000 -0.00019 -0.00019 2.07463 A31 1.45927 0.00012 0.00000 0.00313 0.00314 1.46240 A32 2.21987 0.00009 0.00000 0.00339 0.00340 2.22327 A33 1.98616 0.00001 0.00000 0.00006 0.00005 1.98621 A34 2.29337 -0.00012 0.00000 -0.00407 -0.00408 2.28929 A35 1.52605 -0.00010 0.00000 -0.00485 -0.00485 1.52120 A36 1.49632 -0.00008 0.00000 -0.00258 -0.00258 1.49374 A37 1.43603 -0.00005 0.00000 -0.00101 -0.00101 1.43502 A38 2.14186 -0.00004 0.00000 -0.00085 -0.00085 2.14101 A39 0.85176 -0.00002 0.00000 0.00036 0.00036 0.85212 A40 0.86021 -0.00001 0.00000 -0.00026 -0.00026 0.85995 A41 0.76043 0.00001 0.00000 0.00088 0.00088 0.76131 A42 0.93732 -0.00009 0.00000 -0.00169 -0.00169 0.93562 A43 1.04019 -0.00008 0.00000 -0.00165 -0.00165 1.03853 A44 1.90561 0.00005 0.00000 0.00217 0.00218 1.90779 A45 1.68264 -0.00012 0.00000 -0.00327 -0.00327 1.67937 A46 1.04020 -0.00008 0.00000 -0.00166 -0.00166 1.03854 A47 0.95917 -0.00007 0.00000 -0.00162 -0.00163 0.95755 A48 1.51072 0.00007 0.00000 0.00241 0.00241 1.51313 A49 1.86987 -0.00011 0.00000 -0.00343 -0.00344 1.86644 A50 1.68260 -0.00012 0.00000 -0.00324 -0.00324 1.67935 A51 1.90566 0.00005 0.00000 0.00216 0.00216 1.90782 A52 1.86985 -0.00011 0.00000 -0.00341 -0.00341 1.86644 A53 1.51078 0.00007 0.00000 0.00238 0.00239 1.51316 A54 2.06125 0.00006 0.00000 0.00093 0.00093 2.06218 A55 2.10603 -0.00014 0.00000 -0.00275 -0.00275 2.10328 A56 2.06125 0.00006 0.00000 0.00095 0.00095 2.06220 A57 0.86033 -0.00002 0.00000 -0.00035 -0.00035 0.85997 A58 0.85165 -0.00002 0.00000 0.00038 0.00038 0.85203 A59 1.45903 0.00012 0.00000 0.00323 0.00323 1.46226 A60 2.29274 -0.00012 0.00000 -0.00392 -0.00392 2.28882 A61 0.76049 0.00001 0.00000 0.00079 0.00079 0.76128 A62 2.14302 -0.00005 0.00000 -0.00148 -0.00148 2.14154 A63 1.49565 -0.00007 0.00000 -0.00237 -0.00237 1.49328 A64 2.21940 0.00009 0.00000 0.00354 0.00355 2.22295 A65 1.43708 -0.00006 0.00000 -0.00154 -0.00154 1.43555 A66 1.52557 -0.00010 0.00000 -0.00472 -0.00472 1.52085 A67 2.07460 0.00007 0.00000 -0.00001 -0.00001 2.07459 A68 2.07518 -0.00003 0.00000 0.00131 0.00132 2.07650 A69 1.98631 0.00000 0.00000 0.00001 0.00000 1.98632 A70 0.85162 -0.00002 0.00000 0.00040 0.00040 0.85202 A71 0.86031 -0.00002 0.00000 -0.00033 -0.00034 0.85997 A72 1.45898 0.00012 0.00000 0.00326 0.00326 1.46224 A73 2.29283 -0.00012 0.00000 -0.00398 -0.00398 2.28884 A74 0.76046 0.00002 0.00000 0.00083 0.00083 0.76128 A75 2.21937 0.00009 0.00000 0.00357 0.00358 2.22295 A76 1.52573 -0.00010 0.00000 -0.00482 -0.00483 1.52091 A77 1.43707 -0.00006 0.00000 -0.00157 -0.00157 1.43550 A78 1.49570 -0.00007 0.00000 -0.00242 -0.00242 1.49328 A79 2.14301 -0.00006 0.00000 -0.00150 -0.00151 2.14151 A80 2.07514 -0.00003 0.00000 0.00134 0.00135 2.07649 A81 2.07458 0.00007 0.00000 0.00001 0.00001 2.07459 A82 1.98631 0.00000 0.00000 0.00003 0.00002 1.98633 D1 -2.87367 0.00002 0.00000 0.00107 0.00107 -2.87260 D2 -0.32231 0.00009 0.00000 0.00316 0.00316 -0.31915 D3 2.02140 0.00001 0.00000 0.00089 0.00089 2.02229 D4 1.61082 -0.00002 0.00000 0.00018 0.00018 1.61100 D5 0.62375 0.00006 0.00000 0.00304 0.00304 0.62679 D6 -3.10807 0.00013 0.00000 0.00513 0.00512 -3.10295 D7 -0.76436 0.00005 0.00000 0.00286 0.00285 -0.76151 D8 -1.17494 0.00002 0.00000 0.00215 0.00215 -1.17279 D9 1.38834 0.00001 0.00000 0.00003 0.00003 1.38837 D10 -2.34349 0.00008 0.00000 0.00213 0.00212 -2.34136 D11 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D12 -0.41036 -0.00003 0.00000 -0.00085 -0.00085 -0.41121 D13 1.74465 -0.00002 0.00000 -0.00043 -0.00043 1.74422 D14 -1.98718 0.00004 0.00000 0.00166 0.00166 -1.98552 D15 0.35653 -0.00003 0.00000 -0.00062 -0.00061 0.35592 D16 -0.05405 -0.00006 0.00000 -0.00132 -0.00132 -0.05537 D17 3.10811 -0.00013 0.00000 -0.00517 -0.00516 3.10295 D18 -0.62383 -0.00006 0.00000 -0.00297 -0.00296 -0.62679 D19 0.76435 -0.00005 0.00000 -0.00285 -0.00284 0.76150 D20 1.17480 -0.00002 0.00000 -0.00209 -0.00208 1.17272 D21 0.32235 -0.00009 0.00000 -0.00319 -0.00319 0.31916 D22 2.87360 -0.00002 0.00000 -0.00099 -0.00099 2.87260 D23 -2.02142 -0.00001 0.00000 -0.00088 -0.00088 -2.02229 D24 -1.61096 0.00002 0.00000 -0.00011 -0.00011 -1.61107 D25 2.34350 -0.00008 0.00000 -0.00215 -0.00215 2.34135 D26 -1.38844 -0.00001 0.00000 0.00005 0.00005 -1.38839 D27 -0.00027 0.00000 0.00000 0.00017 0.00017 -0.00010 D28 0.41019 0.00003 0.00000 0.00093 0.00093 0.41112 D29 1.98716 -0.00005 0.00000 -0.00167 -0.00167 1.98549 D30 -1.74478 0.00002 0.00000 0.00053 0.00053 -1.74425 D31 -0.35660 0.00003 0.00000 0.00065 0.00065 -0.35596 D32 0.05385 0.00006 0.00000 0.00141 0.00141 0.05526 D33 -2.46281 -0.00002 0.00000 -0.00024 -0.00024 -2.46305 D34 -1.43538 0.00002 0.00000 0.00088 0.00088 -1.43450 D35 2.14278 0.00003 0.00000 0.00022 0.00022 2.14300 D36 -1.98829 0.00005 0.00000 0.00349 0.00348 -1.98481 D37 1.67810 -0.00005 0.00000 -0.00078 -0.00077 1.67733 D38 2.70553 -0.00001 0.00000 0.00034 0.00035 2.70588 D39 0.00051 0.00000 0.00000 -0.00032 -0.00032 0.00019 D40 2.15262 0.00002 0.00000 0.00295 0.00295 2.15557 D41 2.07213 -0.00003 0.00000 -0.00114 -0.00114 2.07099 D42 3.09956 0.00001 0.00000 -0.00002 -0.00002 3.09954 D43 0.39454 0.00002 0.00000 -0.00069 -0.00069 0.39385 D44 2.54665 0.00004 0.00000 0.00258 0.00258 2.54923 D45 2.53077 -0.00002 0.00000 -0.00096 -0.00096 2.52981 D46 -2.72498 0.00002 0.00000 0.00016 0.00016 -2.72482 D47 0.85319 0.00002 0.00000 -0.00050 -0.00051 0.85268 D48 3.00530 0.00005 0.00000 0.00276 0.00276 3.00806 D49 -2.70555 0.00001 0.00000 -0.00034 -0.00034 -2.70589 D50 -1.67814 0.00005 0.00000 0.00081 0.00080 -1.67733 D51 -0.00042 0.00000 0.00000 0.00028 0.00028 -0.00014 D52 -2.15248 -0.00002 0.00000 -0.00302 -0.00302 -2.15550 D53 1.43536 -0.00002 0.00000 -0.00087 -0.00087 1.43450 D54 2.46278 0.00002 0.00000 0.00028 0.00028 2.46305 D55 -2.14270 -0.00003 0.00000 -0.00025 -0.00024 -2.14294 D56 1.98843 -0.00005 0.00000 -0.00355 -0.00355 1.98489 D57 -3.09967 -0.00001 0.00000 0.00006 0.00006 -3.09960 D58 -2.07225 0.00003 0.00000 0.00120 0.00120 -2.07105 D59 -0.39454 -0.00002 0.00000 0.00068 0.00069 -0.39385 D60 -2.54660 -0.00004 0.00000 -0.00262 -0.00262 -2.54921 D61 2.72486 -0.00002 0.00000 -0.00011 -0.00011 2.72475 D62 -2.53091 0.00003 0.00000 0.00103 0.00103 -2.52988 D63 -0.85320 -0.00002 0.00000 0.00051 0.00051 -0.85269 D64 -3.00525 -0.00005 0.00000 -0.00280 -0.00279 -3.00804 D65 0.39399 0.00002 0.00000 -0.00033 -0.00033 0.39366 D66 0.85259 0.00003 0.00000 -0.00009 -0.00009 0.85250 D67 2.14191 0.00003 0.00000 0.00053 0.00053 2.14244 D68 -0.00042 0.00000 0.00000 0.00028 0.00028 -0.00014 D69 2.54657 0.00004 0.00000 0.00277 0.00276 2.54933 D70 3.00516 0.00005 0.00000 0.00301 0.00301 3.00817 D71 -1.98870 0.00005 0.00000 0.00363 0.00362 -1.98508 D72 2.15215 0.00002 0.00000 0.00338 0.00338 2.15553 D73 2.07194 -0.00003 0.00000 -0.00094 -0.00094 2.07100 D74 2.53053 -0.00002 0.00000 -0.00069 -0.00069 2.52984 D75 -2.46333 -0.00002 0.00000 -0.00007 -0.00008 -2.46340 D76 1.67752 -0.00004 0.00000 -0.00032 -0.00032 1.67720 D77 3.09931 0.00001 0.00000 0.00024 0.00024 3.09955 D78 -2.72528 0.00002 0.00000 0.00048 0.00049 -2.72479 D79 -1.43595 0.00002 0.00000 0.00110 0.00110 -1.43485 D80 2.70489 -0.00001 0.00000 0.00086 0.00086 2.70575 D81 -2.02720 -0.00005 0.00000 -0.00193 -0.00193 -2.02913 D82 -0.90393 0.00003 0.00000 0.00108 0.00108 -0.90286 D83 -0.39399 -0.00002 0.00000 0.00033 0.00033 -0.39366 D84 -0.85260 -0.00003 0.00000 0.00010 0.00010 -0.85251 D85 0.00051 0.00000 0.00000 -0.00032 -0.00032 0.00019 D86 -2.14183 -0.00003 0.00000 -0.00056 -0.00055 -2.14238 D87 -2.54651 -0.00004 0.00000 -0.00281 -0.00280 -2.54931 D88 -3.00512 -0.00005 0.00000 -0.00304 -0.00304 -3.00816 D89 -2.15201 -0.00002 0.00000 -0.00346 -0.00345 -2.15546 D90 1.98884 -0.00005 0.00000 -0.00369 -0.00369 1.98516 D91 -3.09942 -0.00001 0.00000 -0.00020 -0.00020 -3.09962 D92 2.72516 -0.00002 0.00000 -0.00044 -0.00044 2.72472 D93 -2.70491 0.00001 0.00000 -0.00085 -0.00085 -2.70577 D94 1.43594 -0.00002 0.00000 -0.00109 -0.00109 1.43485 D95 -2.07206 0.00003 0.00000 0.00100 0.00100 -2.07106 D96 -2.53067 0.00002 0.00000 0.00076 0.00076 -2.52991 D97 -1.67756 0.00004 0.00000 0.00035 0.00035 -1.67721 D98 2.46329 0.00002 0.00000 0.00011 0.00011 2.46341 D99 2.02710 0.00005 0.00000 0.00198 0.00198 2.02908 D100 0.90402 -0.00003 0.00000 -0.00111 -0.00111 0.90291 D101 -0.00027 0.00000 0.00000 0.00017 0.00017 -0.00010 D102 -0.41090 -0.00003 0.00000 -0.00053 -0.00053 -0.41144 D103 1.38872 0.00001 0.00000 -0.00015 -0.00015 1.38856 D104 -2.34314 0.00007 0.00000 0.00225 0.00224 -2.34090 D105 0.35600 -0.00003 0.00000 -0.00024 -0.00023 0.35577 D106 -0.05463 -0.00006 0.00000 -0.00093 -0.00093 -0.05557 D107 1.74498 -0.00002 0.00000 -0.00055 -0.00055 1.74443 D108 -1.98687 0.00004 0.00000 0.00184 0.00184 -1.98503 D109 2.02040 0.00001 0.00000 0.00101 0.00101 2.02141 D110 1.60976 -0.00002 0.00000 0.00031 0.00031 1.61007 D111 -2.87381 0.00002 0.00000 0.00069 0.00069 -2.87311 D112 -0.32248 0.00008 0.00000 0.00309 0.00309 -0.31939 D113 -0.76553 0.00006 0.00000 0.00353 0.00352 -0.76201 D114 -1.17616 0.00003 0.00000 0.00283 0.00282 -1.17334 D115 0.62345 0.00006 0.00000 0.00321 0.00321 0.62666 D116 -3.10840 0.00013 0.00000 0.00561 0.00560 -3.10281 D117 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D118 0.41074 0.00003 0.00000 0.00061 0.00061 0.41134 D119 2.34316 -0.00008 0.00000 -0.00228 -0.00227 2.34088 D120 -1.38882 -0.00001 0.00000 0.00023 0.00023 -1.38858 D121 -0.35608 0.00003 0.00000 0.00027 0.00027 -0.35581 D122 0.05444 0.00006 0.00000 0.00102 0.00102 0.05546 D123 1.98686 -0.00004 0.00000 -0.00186 -0.00186 1.98500 D124 -1.74511 0.00002 0.00000 0.00065 0.00065 -1.74447 D125 0.76551 -0.00006 0.00000 -0.00352 -0.00351 0.76200 D126 1.17603 -0.00003 0.00000 -0.00276 -0.00276 1.17327 D127 3.10845 -0.00013 0.00000 -0.00564 -0.00563 3.10281 D128 -0.62353 -0.00006 0.00000 -0.00313 -0.00313 -0.62666 D129 -2.02042 -0.00001 0.00000 -0.00100 -0.00100 -2.02141 D130 -1.60990 0.00002 0.00000 -0.00024 -0.00024 -1.61014 D131 0.32252 -0.00008 0.00000 -0.00312 -0.00312 0.31940 D132 2.87373 -0.00002 0.00000 -0.00061 -0.00061 2.87312 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009090 0.001800 NO RMS Displacement 0.001490 0.001200 NO Predicted change in Energy=-1.330590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405774 0.000000 0.307826 2 6 0 -0.981029 1.206341 -0.235197 3 1 0 -1.774592 0.000023 1.318516 4 1 0 -0.849545 1.278572 -1.298895 5 1 0 -1.296219 2.125565 0.226783 6 6 0 -0.981041 -1.206360 -0.235162 7 1 0 -1.296249 -2.125562 0.226846 8 1 0 -0.849557 -1.278618 -1.298856 9 6 0 1.405646 0.000002 -0.307885 10 6 0 0.981186 1.206335 0.235323 11 1 0 1.773617 0.000026 -1.318886 12 1 0 0.850126 1.278500 1.299065 13 1 0 1.296022 2.125574 -0.226864 14 6 0 0.981203 -1.206351 0.235289 15 1 0 1.296059 -2.125567 -0.226928 16 1 0 0.850143 -1.278545 1.299027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389440 0.000000 3 H 1.075881 2.121078 0.000000 4 H 2.127366 1.074224 3.056343 0.000000 5 H 2.129929 1.075985 2.436935 1.801279 0.000000 6 C 1.389439 2.412701 2.121085 2.706234 3.378529 7 H 2.129922 3.378525 2.436938 3.757068 4.251128 8 H 2.127363 2.706230 3.056346 2.557190 3.757066 9 C 2.878051 2.675211 3.571987 2.775378 3.479074 10 C 2.675459 2.017840 3.197313 2.389690 2.455938 11 H 3.571375 3.196506 4.421049 2.918228 4.041150 12 H 2.776004 2.390041 2.919594 3.104558 2.544426 13 H 3.479031 2.455609 4.041638 2.543643 2.631635 14 C 2.675482 3.145281 3.197362 3.446766 4.035888 15 H 3.479066 4.035692 4.041711 4.164240 4.999788 16 H 2.776025 3.446983 2.919649 4.022062 4.164678 6 7 8 9 10 6 C 0.000000 7 H 1.075984 0.000000 8 H 1.074223 1.801282 0.000000 9 C 2.675233 3.479109 2.775398 0.000000 10 C 3.145281 4.035880 3.446784 1.389417 0.000000 11 H 3.196555 4.041224 2.918282 1.075884 2.121013 12 H 3.446963 4.164639 4.022061 2.127310 1.074212 13 H 4.035699 4.999788 4.164277 2.129939 1.075983 14 C 2.017851 2.455974 2.389666 1.389416 2.412686 15 H 2.455645 2.631724 2.543624 2.129932 3.378520 16 H 2.390018 2.544408 3.104510 2.127306 2.706153 11 12 13 14 15 11 H 0.000000 12 H 3.056305 0.000000 13 H 2.436917 1.801337 0.000000 14 C 2.121020 2.706158 3.378524 0.000000 15 H 2.436921 3.757018 4.251142 1.075982 0.000000 16 H 3.056308 2.557045 3.757017 1.074211 1.801340 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 -1.412207 -0.000002 -0.276901 2 6 0 -0.975657 -1.206344 0.256677 3 1 0 -1.803102 -0.000024 -1.279259 4 1 0 -0.820878 -1.278575 1.317235 5 1 0 -1.300905 -2.125568 -0.198279 6 6 0 -0.975665 1.206357 0.256643 7 1 0 -1.300928 2.125560 -0.198342 8 1 0 -0.820885 1.278615 1.317197 9 6 0 1.412040 -0.000010 0.277005 10 6 0 0.975767 -1.206342 -0.256764 11 1 0 1.802094 -0.000035 1.279693 12 1 0 0.821409 -1.278507 -1.317375 13 1 0 1.300661 -2.125582 0.198408 14 6 0 0.975789 1.206344 -0.256729 15 1 0 1.300708 2.125560 0.198471 16 1 0 0.821432 1.278538 -1.317338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903448 4.0397266 2.4734737 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 231.8173765525 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) = -231.619320289 A.U. after 9 cycles Convg = 0.4812D-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 0.000171383 -0.000000638 0.000131307 2 6 -0.000196527 -0.000082986 -0.000151076 3 1 -0.000131636 -0.000000829 -0.000049532 4 1 -0.000093847 -0.000005083 -0.000042623 5 1 0.000069229 0.000040281 0.000026344 6 6 -0.000200251 0.000086342 -0.000153347 7 1 0.000071467 -0.000041561 0.000026419 8 1 -0.000095403 0.000004438 -0.000043772 9 6 -0.000149901 -0.000000578 -0.000150166 10 6 0.000173750 -0.000080973 0.000139589 11 1 0.000151915 -0.000000853 0.000054188 12 1 0.000080493 0.000004308 0.000050144 13 1 -0.000053931 0.000037661 -0.000015269 14 6 0.000177395 0.000084354 0.000141843 15 1 -0.000056130 -0.000038927 -0.000015336 16 1 0.000081994 -0.000004955 0.000051285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200251 RMS 0.000097463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054007 RMS 0.000015060 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02284 0.00889 0.01732 0.01891 0.01954 Eigenvalues --- 0.02072 0.02396 0.03249 0.03705 0.03937 Eigenvalues --- 0.04007 0.04157 0.04194 0.04492 0.04953 Eigenvalues --- 0.04954 0.05174 0.05281 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09643 0.10047 Eigenvalues --- 0.10329 0.10549 0.11417 0.24764 0.24943 Eigenvalues --- 0.24999 0.25912 0.26966 0.27542 0.27751 Eigenvalues --- 0.28220 0.31674 0.32326 0.32435 0.33065 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R13 R23 1 0.31447 -0.31373 0.23669 0.23578 -0.23571 R21 R15 R25 R12 R22 1 -0.23479 0.16393 -0.16298 0.16115 -0.16011 RFO step: Lambda0=3.373924057D-11 Lambda=-2.60203692D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038355 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R2 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05588 0.00001 0.00000 0.00253 0.00253 5.05841 R5 5.24589 0.00002 0.00000 0.00177 0.00177 5.24766 R6 5.05593 0.00001 0.00000 0.00251 0.00251 5.05844 R7 5.24593 0.00002 0.00000 0.00176 0.00176 5.24768 R8 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R9 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R10 5.05542 0.00001 0.00000 0.00263 0.00263 5.05805 R11 3.81316 0.00004 0.00000 0.00397 0.00397 3.81713 R12 4.51652 0.00005 0.00000 0.00304 0.00304 4.51956 R13 4.64043 0.00001 0.00000 0.00223 0.00223 4.64266 R14 5.24471 0.00002 0.00000 0.00206 0.00206 5.24676 R15 4.51586 0.00005 0.00000 0.00320 0.00320 4.51906 R16 4.64105 0.00001 0.00000 0.00213 0.00213 4.64318 R17 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R18 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R19 5.05546 0.00001 0.00000 0.00262 0.00262 5.05807 R20 3.81319 0.00004 0.00000 0.00396 0.00396 3.81714 R21 4.64050 0.00001 0.00000 0.00220 0.00220 4.64269 R22 4.51648 0.00005 0.00000 0.00304 0.00304 4.51951 R23 4.64112 0.00001 0.00000 0.00210 0.00210 4.64322 R24 5.24474 0.00002 0.00000 0.00204 0.00204 5.24678 R25 4.51581 0.00005 0.00000 0.00320 0.00320 4.51902 R26 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R27 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R28 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R29 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R30 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 A1 2.06226 0.00001 0.00000 0.00024 0.00024 2.06250 A2 2.10324 -0.00001 0.00000 -0.00002 -0.00002 2.10322 A3 1.67915 0.00000 0.00000 0.00005 0.00005 1.67921 A4 1.86607 0.00000 0.00000 0.00009 0.00009 1.86616 A5 2.06227 0.00001 0.00000 0.00023 0.00023 2.06251 A6 1.90847 0.00001 0.00000 0.00036 0.00036 1.90883 A7 1.51390 0.00001 0.00000 0.00051 0.00051 1.51441 A8 1.90850 0.00001 0.00000 0.00035 0.00035 1.90885 A9 1.51393 0.00001 0.00000 0.00051 0.00051 1.51444 A10 1.67917 0.00000 0.00000 0.00005 0.00005 1.67922 A11 1.86607 0.00000 0.00000 0.00009 0.00009 1.86615 A12 0.93552 -0.00001 0.00000 -0.00058 -0.00058 0.93495 A13 1.03831 -0.00001 0.00000 -0.00059 -0.00059 1.03773 A14 1.03832 -0.00001 0.00000 -0.00059 -0.00059 1.03773 A15 0.95725 -0.00002 0.00000 -0.00053 -0.00053 0.95673 A16 2.07463 0.00000 0.00000 0.00017 0.00017 2.07480 A17 2.07645 0.00000 0.00000 0.00044 0.00044 2.07689 A18 1.46242 0.00000 0.00000 -0.00005 -0.00005 1.46237 A19 2.22327 0.00000 0.00000 -0.00054 -0.00054 2.22273 A20 1.98620 0.00000 0.00000 0.00022 0.00022 1.98642 A21 2.14105 0.00001 0.00000 -0.00050 -0.00050 2.14055 A22 1.43507 0.00001 0.00000 0.00000 0.00000 1.43507 A23 2.28927 -0.00003 0.00000 -0.00119 -0.00119 2.28809 A24 1.49374 -0.00001 0.00000 -0.00053 -0.00053 1.49321 A25 1.52115 -0.00002 0.00000 -0.00086 -0.00086 1.52029 A26 0.85996 -0.00001 0.00000 -0.00053 -0.00052 0.85943 A27 0.85213 0.00000 0.00000 -0.00039 -0.00039 0.85174 A28 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A29 2.07644 0.00000 0.00000 0.00045 0.00045 2.07689 A30 2.07463 0.00000 0.00000 0.00017 0.00017 2.07480 A31 1.46240 0.00000 0.00000 -0.00004 -0.00004 1.46236 A32 2.22327 0.00000 0.00000 -0.00053 -0.00053 2.22274 A33 1.98621 0.00000 0.00000 0.00022 0.00022 1.98642 A34 2.28929 -0.00003 0.00000 -0.00120 -0.00120 2.28810 A35 1.52120 -0.00002 0.00000 -0.00088 -0.00088 1.52032 A36 1.49374 -0.00002 0.00000 -0.00054 -0.00054 1.49320 A37 1.43502 0.00001 0.00000 0.00001 0.00001 1.43503 A38 2.14101 0.00001 0.00000 -0.00049 -0.00049 2.14052 A39 0.85212 0.00000 0.00000 -0.00039 -0.00039 0.85173 A40 0.85995 -0.00001 0.00000 -0.00052 -0.00052 0.85943 A41 0.76131 0.00000 0.00000 -0.00039 -0.00039 0.76092 A42 0.93562 -0.00001 0.00000 -0.00061 -0.00061 0.93501 A43 1.03853 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A44 1.90779 0.00002 0.00000 0.00042 0.00042 1.90821 A45 1.67937 -0.00001 0.00000 0.00000 0.00000 1.67938 A46 1.03854 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A47 0.95755 -0.00002 0.00000 -0.00063 -0.00063 0.95692 A48 1.51313 0.00002 0.00000 0.00059 0.00059 1.51372 A49 1.86644 -0.00001 0.00000 -0.00002 -0.00002 1.86642 A50 1.67935 -0.00001 0.00000 0.00001 0.00001 1.67936 A51 1.90782 0.00002 0.00000 0.00041 0.00041 1.90823 A52 1.86644 -0.00001 0.00000 -0.00001 -0.00001 1.86642 A53 1.51316 0.00002 0.00000 0.00058 0.00058 1.51375 A54 2.06218 0.00001 0.00000 0.00021 0.00021 2.06240 A55 2.10328 -0.00001 0.00000 0.00001 0.00001 2.10328 A56 2.06220 0.00001 0.00000 0.00021 0.00021 2.06241 A57 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A58 0.85203 0.00000 0.00000 -0.00037 -0.00037 0.85166 A59 1.46226 0.00000 0.00000 -0.00001 -0.00001 1.46224 A60 2.28882 -0.00002 0.00000 -0.00111 -0.00111 2.28771 A61 0.76128 0.00000 0.00000 -0.00040 -0.00040 0.76089 A62 2.14154 0.00000 0.00000 -0.00062 -0.00062 2.14092 A63 1.49328 -0.00001 0.00000 -0.00046 -0.00046 1.49282 A64 2.22295 0.00000 0.00000 -0.00047 -0.00047 2.22248 A65 1.43555 0.00001 0.00000 -0.00010 -0.00010 1.43544 A66 1.52085 -0.00002 0.00000 -0.00081 -0.00081 1.52004 A67 2.07459 0.00000 0.00000 0.00018 0.00018 2.07477 A68 2.07650 0.00000 0.00000 0.00042 0.00042 2.07692 A69 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 A70 0.85202 0.00000 0.00000 -0.00036 -0.00036 0.85165 A71 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A72 1.46224 0.00001 0.00000 -0.00001 -0.00001 1.46223 A73 2.28884 -0.00002 0.00000 -0.00112 -0.00112 2.28772 A74 0.76128 0.00000 0.00000 -0.00039 -0.00039 0.76089 A75 2.22295 0.00000 0.00000 -0.00047 -0.00047 2.22248 A76 1.52091 -0.00002 0.00000 -0.00083 -0.00083 1.52007 A77 1.43550 0.00001 0.00000 -0.00009 -0.00009 1.43540 A78 1.49328 -0.00001 0.00000 -0.00047 -0.00047 1.49281 A79 2.14151 0.00000 0.00000 -0.00061 -0.00061 2.14089 A80 2.07649 0.00000 0.00000 0.00042 0.00042 2.07691 A81 2.07459 0.00000 0.00000 0.00018 0.00018 2.07477 A82 1.98633 0.00000 0.00000 0.00022 0.00022 1.98655 D1 -2.87260 0.00003 0.00000 0.00023 0.00023 -2.87237 D2 -0.31915 0.00004 0.00000 0.00181 0.00181 -0.31734 D3 2.02229 0.00002 0.00000 0.00052 0.00052 2.02281 D4 1.61100 0.00001 0.00000 0.00047 0.00047 1.61148 D5 0.62679 -0.00001 0.00000 -0.00122 -0.00122 0.62557 D6 -3.10295 0.00001 0.00000 0.00036 0.00036 -3.10258 D7 -0.76151 -0.00002 0.00000 -0.00093 -0.00093 -0.76244 D8 -1.17279 -0.00002 0.00000 -0.00097 -0.00097 -1.17377 D9 1.38837 0.00001 0.00000 -0.00032 -0.00032 1.38805 D10 -2.34136 0.00003 0.00000 0.00126 0.00126 -2.34010 D11 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D12 -0.41121 -0.00001 0.00000 -0.00007 -0.00007 -0.41129 D13 1.74422 0.00001 0.00000 -0.00051 -0.00051 1.74371 D14 -1.98552 0.00002 0.00000 0.00108 0.00108 -1.98444 D15 0.35592 0.00000 0.00000 -0.00022 -0.00022 0.35570 D16 -0.05537 -0.00001 0.00000 -0.00026 -0.00026 -0.05563 D17 3.10295 -0.00001 0.00000 -0.00037 -0.00037 3.10258 D18 -0.62679 0.00001 0.00000 0.00122 0.00122 -0.62557 D19 0.76150 0.00002 0.00000 0.00093 0.00093 0.76244 D20 1.17272 0.00002 0.00000 0.00099 0.00099 1.17371 D21 0.31916 -0.00004 0.00000 -0.00182 -0.00182 0.31734 D22 2.87260 -0.00003 0.00000 -0.00023 -0.00023 2.87237 D23 -2.02229 -0.00002 0.00000 -0.00052 -0.00052 -2.02281 D24 -1.61107 -0.00001 0.00000 -0.00046 -0.00046 -1.61153 D25 2.34135 -0.00003 0.00000 -0.00127 -0.00127 2.34008 D26 -1.38839 -0.00001 0.00000 0.00032 0.00032 -1.38807 D27 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D28 0.41112 0.00001 0.00000 0.00010 0.00010 0.41122 D29 1.98549 -0.00003 0.00000 -0.00107 -0.00107 1.98442 D30 -1.74425 -0.00001 0.00000 0.00051 0.00051 -1.74373 D31 -0.35596 0.00000 0.00000 0.00023 0.00023 -0.35573 D32 0.05526 0.00001 0.00000 0.00029 0.00029 0.05555 D33 -2.46305 0.00000 0.00000 0.00010 0.00010 -2.46295 D34 -1.43450 0.00001 0.00000 -0.00002 -0.00002 -1.43452 D35 2.14300 0.00001 0.00000 0.00034 0.00034 2.14335 D36 -1.98481 0.00001 0.00000 0.00042 0.00042 -1.98439 D37 1.67733 -0.00001 0.00000 -0.00032 -0.00032 1.67701 D38 2.70588 -0.00001 0.00000 -0.00043 -0.00043 2.70544 D39 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D40 2.15557 0.00000 0.00000 0.00001 0.00001 2.15558 D41 2.07099 0.00000 0.00000 0.00003 0.00003 2.07102 D42 3.09954 0.00000 0.00000 -0.00009 -0.00009 3.09945 D43 0.39385 0.00001 0.00000 0.00027 0.00027 0.39413 D44 2.54923 0.00001 0.00000 0.00035 0.00035 2.54958 D45 2.52981 0.00000 0.00000 0.00002 0.00002 2.52984 D46 -2.72482 0.00000 0.00000 -0.00009 -0.00009 -2.72491 D47 0.85268 0.00001 0.00000 0.00027 0.00027 0.85295 D48 3.00806 0.00001 0.00000 0.00035 0.00035 3.00840 D49 -2.70589 0.00001 0.00000 0.00044 0.00044 -2.70545 D50 -1.67733 0.00001 0.00000 0.00032 0.00032 -1.67702 D51 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D52 -2.15550 0.00000 0.00000 -0.00002 -0.00002 -2.15552 D53 1.43450 -0.00001 0.00000 0.00002 0.00002 1.43451 D54 2.46305 0.00000 0.00000 -0.00010 -0.00010 2.46295 D55 -2.14294 -0.00001 0.00000 -0.00036 -0.00036 -2.14330 D56 1.98489 -0.00001 0.00000 -0.00044 -0.00044 1.98445 D57 -3.09960 0.00000 0.00000 0.00010 0.00010 -3.09950 D58 -2.07105 0.00000 0.00000 -0.00001 -0.00001 -2.07106 D59 -0.39385 -0.00001 0.00000 -0.00027 -0.00027 -0.39413 D60 -2.54921 -0.00001 0.00000 -0.00036 -0.00036 -2.54957 D61 2.72475 0.00000 0.00000 0.00011 0.00011 2.72486 D62 -2.52988 0.00000 0.00000 -0.00001 -0.00001 -2.52989 D63 -0.85269 -0.00001 0.00000 -0.00027 -0.00027 -0.85295 D64 -3.00804 -0.00001 0.00000 -0.00035 -0.00035 -3.00839 D65 0.39366 0.00001 0.00000 0.00035 0.00035 0.39401 D66 0.85250 0.00001 0.00000 0.00035 0.00035 0.85285 D67 2.14244 0.00001 0.00000 0.00044 0.00044 2.14289 D68 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D69 2.54933 0.00001 0.00000 0.00039 0.00039 2.54972 D70 3.00817 0.00001 0.00000 0.00039 0.00039 3.00856 D71 -1.98508 0.00001 0.00000 0.00049 0.00049 -1.98459 D72 2.15553 0.00000 0.00000 0.00010 0.00010 2.15563 D73 2.07100 0.00000 0.00000 0.00006 0.00006 2.07106 D74 2.52984 0.00000 0.00000 0.00006 0.00006 2.52990 D75 -2.46340 0.00000 0.00000 0.00015 0.00015 -2.46325 D76 1.67720 -0.00001 0.00000 -0.00023 -0.00023 1.67697 D77 3.09955 0.00000 0.00000 -0.00005 -0.00005 3.09951 D78 -2.72479 0.00000 0.00000 -0.00005 -0.00005 -2.72483 D79 -1.43485 0.00001 0.00000 0.00005 0.00005 -1.43480 D80 2.70575 -0.00001 0.00000 -0.00034 -0.00034 2.70542 D81 -2.02913 -0.00001 0.00000 -0.00010 -0.00010 -2.02923 D82 -0.90286 0.00001 0.00000 -0.00024 -0.00024 -0.90310 D83 -0.39366 -0.00001 0.00000 -0.00035 -0.00035 -0.39401 D84 -0.85251 -0.00001 0.00000 -0.00035 -0.00035 -0.85286 D85 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D86 -2.14238 -0.00002 0.00000 -0.00046 -0.00046 -2.14284 D87 -2.54931 -0.00001 0.00000 -0.00040 -0.00040 -2.54971 D88 -3.00816 -0.00001 0.00000 -0.00039 -0.00039 -3.00855 D89 -2.15546 0.00000 0.00000 -0.00012 -0.00012 -2.15557 D90 1.98516 -0.00001 0.00000 -0.00051 -0.00051 1.98465 D91 -3.09962 0.00000 0.00000 0.00006 0.00006 -3.09956 D92 2.72472 0.00000 0.00000 0.00006 0.00006 2.72478 D93 -2.70577 0.00001 0.00000 0.00034 0.00034 -2.70543 D94 1.43485 -0.00001 0.00000 -0.00005 -0.00005 1.43480 D95 -2.07106 0.00000 0.00000 -0.00004 -0.00004 -2.07110 D96 -2.52991 0.00000 0.00000 -0.00004 -0.00004 -2.52995 D97 -1.67721 0.00001 0.00000 0.00024 0.00024 -1.67697 D98 2.46341 0.00000 0.00000 -0.00015 -0.00015 2.46325 D99 2.02908 0.00001 0.00000 0.00011 0.00011 2.02919 D100 0.90291 -0.00001 0.00000 0.00023 0.00023 0.90314 D101 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D102 -0.41144 -0.00001 0.00000 -0.00001 -0.00001 -0.41144 D103 1.38856 0.00001 0.00000 -0.00034 -0.00034 1.38822 D104 -2.34090 0.00002 0.00000 0.00122 0.00122 -2.33968 D105 0.35577 0.00000 0.00000 -0.00015 -0.00015 0.35562 D106 -0.05557 -0.00001 0.00000 -0.00019 -0.00019 -0.05576 D107 1.74443 0.00001 0.00000 -0.00053 -0.00053 1.74391 D108 -1.98503 0.00002 0.00000 0.00104 0.00104 -1.98399 D109 2.02141 0.00002 0.00000 0.00061 0.00061 2.02202 D110 1.61007 0.00001 0.00000 0.00057 0.00057 1.61064 D111 -2.87311 0.00003 0.00000 0.00023 0.00023 -2.87288 D112 -0.31939 0.00004 0.00000 0.00180 0.00180 -0.31759 D113 -0.76201 -0.00001 0.00000 -0.00077 -0.00077 -0.76278 D114 -1.17334 -0.00002 0.00000 -0.00082 -0.00082 -1.17416 D115 0.62666 0.00000 0.00000 -0.00116 -0.00116 0.62550 D116 -3.10281 0.00001 0.00000 0.00041 0.00041 -3.10239 D117 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D118 0.41134 0.00001 0.00000 0.00003 0.00003 0.41137 D119 2.34088 -0.00002 0.00000 -0.00123 -0.00123 2.33966 D120 -1.38858 -0.00001 0.00000 0.00035 0.00035 -1.38823 D121 -0.35581 0.00000 0.00000 0.00016 0.00016 -0.35565 D122 0.05546 0.00001 0.00000 0.00022 0.00022 0.05568 D123 1.98500 -0.00002 0.00000 -0.00104 -0.00104 1.98396 D124 -1.74447 -0.00001 0.00000 0.00054 0.00054 -1.74393 D125 0.76200 0.00001 0.00000 0.00078 0.00078 0.76278 D126 1.17327 0.00002 0.00000 0.00084 0.00084 1.17411 D127 3.10281 -0.00001 0.00000 -0.00042 -0.00042 3.10239 D128 -0.62666 0.00000 0.00000 0.00116 0.00116 -0.62550 D129 -2.02141 -0.00002 0.00000 -0.00061 -0.00061 -2.02203 D130 -1.61014 -0.00001 0.00000 -0.00055 -0.00055 -1.61069 D131 0.31940 -0.00004 0.00000 -0.00181 -0.00181 0.31759 D132 2.87312 -0.00003 0.00000 -0.00023 -0.00023 2.87288 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002046 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-1.301082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406297 -0.000001 0.307946 2 6 0 -0.982066 1.206239 -0.235420 3 1 0 -1.775524 0.000016 1.318479 4 1 0 -0.850390 1.278301 -1.299110 5 1 0 -1.296321 2.125712 0.226713 6 6 0 -0.982072 -1.206255 -0.235394 7 1 0 -1.296335 -2.125712 0.226763 8 1 0 -0.850393 -1.278339 -1.299081 9 6 0 1.406224 0.000001 -0.307946 10 6 0 0.982207 1.206249 0.235529 11 1 0 1.774700 0.000019 -1.318761 12 1 0 0.850849 1.278288 1.299249 13 1 0 1.296159 2.125713 -0.226819 14 6 0 0.982217 -1.206262 0.235503 15 1 0 1.296180 -2.125709 -0.226870 16 1 0 0.850858 -1.278323 1.299220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389328 0.000000 3 H 1.075875 2.121121 0.000000 4 H 2.127374 1.074229 3.056413 0.000000 5 H 2.130106 1.075990 2.437247 1.801415 0.000000 6 C 1.389328 2.412493 2.121126 2.705892 3.378505 7 H 2.130101 3.378502 2.437250 3.756922 4.251424 8 H 2.127372 2.705889 3.056416 2.556640 3.756921 9 C 2.879167 2.676602 3.573343 2.776466 3.479692 10 C 2.676796 2.019941 3.198884 2.391385 2.457067 11 H 3.572802 3.198179 4.422570 2.919843 4.042057 12 H 2.776943 2.391648 2.920990 3.105750 2.545349 13 H 3.479641 2.456790 4.042495 2.544717 2.631851 14 C 2.676811 3.146480 3.198919 3.447686 4.036566 15 H 3.479662 4.036379 4.042546 4.164702 5.000138 16 H 2.776955 3.447865 2.921028 4.022672 4.165105 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074228 1.801417 0.000000 9 C 2.676617 3.479712 2.776477 0.000000 10 C 3.146479 4.036557 3.447699 1.389313 0.000000 11 H 3.198214 4.042107 2.919880 1.075882 2.121050 12 H 3.447851 4.165074 4.022671 2.127331 1.074218 13 H 4.036386 5.000137 4.164733 2.130105 1.075986 14 C 2.019945 2.457085 2.391360 1.389312 2.412510 15 H 2.456808 2.631904 2.544691 2.130100 3.378511 16 H 2.391624 2.545323 3.105708 2.127328 2.705880 11 12 13 14 15 11 H 0.000000 12 H 3.056379 0.000000 13 H 2.437194 1.801475 0.000000 14 C 2.121056 2.705882 3.378514 0.000000 15 H 2.437197 3.756934 4.251422 1.075985 0.000000 16 H 3.056381 2.556611 3.756933 1.074217 1.801478 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 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206241 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802873 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125719 0.198666 14 6 0 0.976856 1.206255 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904715 4.0347129 2.4718269 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 231.7676329995 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) = -231.619321980 A.U. after 8 cycles Convg = 0.2211D-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 0.000180904 -0.000000254 0.000081845 2 6 -0.000044851 -0.000029202 -0.000071551 3 1 -0.000081028 -0.000000643 -0.000035386 4 1 -0.000054559 -0.000008604 -0.000020333 5 1 0.000030573 0.000011877 0.000011508 6 6 -0.000046898 0.000031490 -0.000072986 7 1 0.000031795 -0.000012845 0.000011385 8 1 -0.000056151 0.000008148 -0.000021447 9 6 -0.000171860 -0.000000250 -0.000110467 10 6 0.000024690 -0.000033975 0.000064001 11 1 0.000101605 -0.000000652 0.000042735 12 1 0.000046353 0.000001126 0.000027372 13 1 -0.000016975 0.000011621 -0.000000354 14 6 0.000026642 0.000036346 0.000065408 15 1 -0.000018158 -0.000012579 -0.000000216 16 1 0.000047918 -0.000001603 0.000028487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180904 RMS 0.000055223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026034 RMS 0.000007940 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02285 0.00799 0.01714 0.01820 0.01897 Eigenvalues --- 0.02052 0.02399 0.03252 0.03707 0.03888 Eigenvalues --- 0.04006 0.04158 0.04192 0.04467 0.04952 Eigenvalues --- 0.04953 0.05172 0.05298 0.05787 0.05981 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10042 Eigenvalues --- 0.10324 0.10549 0.11420 0.24771 0.24949 Eigenvalues --- 0.25006 0.25912 0.26978 0.27555 0.27752 Eigenvalues --- 0.28229 0.31680 0.32332 0.32441 0.33071 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R16 R23 R13 1 -0.31411 0.31403 0.23641 -0.23599 0.23549 R21 R15 R25 R12 R22 1 -0.23507 0.16367 -0.16321 0.16089 -0.16033 RFO step: Lambda0=1.462067793D-11 Lambda=-5.74645405D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017584 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R2 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R3 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R4 5.05841 -0.00002 0.00000 0.00058 0.00058 5.05899 R5 5.24766 0.00000 0.00000 0.00062 0.00062 5.24828 R6 5.05844 -0.00002 0.00000 0.00057 0.00057 5.05900 R7 5.24768 0.00000 0.00000 0.00062 0.00062 5.24831 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R10 5.05805 -0.00001 0.00000 0.00066 0.00066 5.05871 R11 3.81713 0.00001 0.00000 0.00145 0.00145 3.81859 R12 4.51956 0.00002 0.00000 0.00154 0.00154 4.52109 R13 4.64266 0.00000 0.00000 0.00074 0.00074 4.64340 R14 5.24676 0.00000 0.00000 0.00078 0.00078 5.24754 R15 4.51906 0.00003 0.00000 0.00162 0.00162 4.52068 R16 4.64318 0.00000 0.00000 0.00063 0.00063 4.64382 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R19 5.05807 -0.00001 0.00000 0.00065 0.00065 5.05872 R20 3.81714 0.00001 0.00000 0.00144 0.00144 3.81858 R21 4.64269 0.00000 0.00000 0.00071 0.00071 4.64341 R22 4.51951 0.00003 0.00000 0.00155 0.00155 4.52106 R23 4.64322 0.00000 0.00000 0.00061 0.00061 4.64383 R24 5.24678 0.00000 0.00000 0.00078 0.00078 5.24756 R25 4.51902 0.00003 0.00000 0.00163 0.00163 4.52065 R26 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R27 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R30 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 A1 2.06250 0.00000 0.00000 0.00018 0.00018 2.06268 A2 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A3 1.67921 0.00000 0.00000 0.00013 0.00013 1.67934 A4 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A5 2.06251 0.00000 0.00000 0.00017 0.00017 2.06268 A6 1.90883 0.00001 0.00000 0.00029 0.00029 1.90911 A7 1.51441 0.00001 0.00000 0.00033 0.00033 1.51474 A8 1.90885 0.00001 0.00000 0.00028 0.00028 1.90913 A9 1.51444 0.00001 0.00000 0.00032 0.00032 1.51476 A10 1.67922 0.00000 0.00000 0.00013 0.00013 1.67935 A11 1.86615 0.00000 0.00000 0.00014 0.00014 1.86629 A12 0.93495 0.00000 0.00000 -0.00017 -0.00017 0.93478 A13 1.03773 0.00000 0.00000 -0.00021 -0.00021 1.03751 A14 1.03773 0.00000 0.00000 -0.00021 -0.00021 1.03752 A15 0.95673 -0.00001 0.00000 -0.00024 -0.00024 0.95648 A16 2.07480 -0.00001 0.00000 0.00005 0.00005 2.07485 A17 2.07689 0.00000 0.00000 0.00014 0.00014 2.07704 A18 1.46237 0.00000 0.00000 -0.00013 -0.00013 1.46224 A19 2.22273 0.00000 0.00000 -0.00034 -0.00034 2.22239 A20 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.14055 0.00001 0.00000 0.00003 0.00003 2.14057 A22 1.43507 0.00001 0.00000 0.00024 0.00024 1.43531 A23 2.28809 -0.00001 0.00000 -0.00048 -0.00048 2.28760 A24 1.49321 0.00000 0.00000 -0.00026 -0.00026 1.49295 A25 1.52029 -0.00001 0.00000 -0.00039 -0.00039 1.51990 A26 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A27 0.85174 0.00000 0.00000 -0.00012 -0.00012 0.85162 A28 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A29 2.07689 0.00000 0.00000 0.00014 0.00014 2.07703 A30 2.07480 0.00000 0.00000 0.00006 0.00006 2.07485 A31 1.46236 0.00000 0.00000 -0.00012 -0.00012 1.46224 A32 2.22274 0.00000 0.00000 -0.00034 -0.00034 2.22240 A33 1.98642 0.00000 0.00000 0.00011 0.00011 1.98653 A34 2.28810 -0.00001 0.00000 -0.00049 -0.00049 2.28761 A35 1.52032 -0.00001 0.00000 -0.00040 -0.00040 1.51992 A36 1.49320 0.00000 0.00000 -0.00026 -0.00026 1.49294 A37 1.43503 0.00001 0.00000 0.00025 0.00025 1.43528 A38 2.14052 0.00001 0.00000 0.00004 0.00004 2.14056 A39 0.85173 0.00000 0.00000 -0.00011 -0.00011 0.85162 A40 0.85943 0.00000 0.00000 -0.00018 -0.00018 0.85925 A41 0.76092 0.00000 0.00000 -0.00016 -0.00016 0.76076 A42 0.93501 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A44 1.90821 0.00001 0.00000 0.00037 0.00037 1.90857 A45 1.67938 0.00000 0.00000 0.00009 0.00009 1.67946 A46 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A47 0.95692 -0.00001 0.00000 -0.00029 -0.00029 0.95662 A48 1.51372 0.00001 0.00000 0.00043 0.00043 1.51415 A49 1.86642 0.00000 0.00000 0.00008 0.00008 1.86650 A50 1.67936 0.00000 0.00000 0.00009 0.00009 1.67946 A51 1.90823 0.00001 0.00000 0.00036 0.00036 1.90859 A52 1.86642 0.00000 0.00000 0.00008 0.00008 1.86650 A53 1.51375 0.00001 0.00000 0.00042 0.00042 1.51417 A54 2.06240 0.00001 0.00000 0.00019 0.00019 2.06259 A55 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A56 2.06241 0.00001 0.00000 0.00019 0.00019 2.06259 A57 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A58 0.85166 0.00000 0.00000 -0.00010 -0.00010 0.85157 A59 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A60 2.28771 0.00000 0.00000 -0.00041 -0.00041 2.28730 A61 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76073 A62 2.14092 0.00001 0.00000 -0.00004 -0.00004 2.14088 A63 1.49282 0.00000 0.00000 -0.00017 -0.00017 1.49265 A64 2.22248 0.00000 0.00000 -0.00029 -0.00029 2.22219 A65 1.43544 0.00001 0.00000 0.00017 0.00017 1.43561 A66 1.52004 -0.00001 0.00000 -0.00034 -0.00034 1.51970 A67 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A68 2.07692 0.00000 0.00000 0.00012 0.00012 2.07704 A69 1.98654 0.00000 0.00000 0.00008 0.00008 1.98662 A70 0.85165 0.00000 0.00000 -0.00009 -0.00009 0.85156 A71 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A72 1.46223 0.00000 0.00000 -0.00009 -0.00009 1.46214 A73 2.28772 0.00000 0.00000 -0.00041 -0.00041 2.28731 A74 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76073 A75 2.22248 0.00000 0.00000 -0.00028 -0.00028 2.22220 A76 1.52007 -0.00001 0.00000 -0.00035 -0.00035 1.51972 A77 1.43540 0.00001 0.00000 0.00018 0.00018 1.43559 A78 1.49281 0.00000 0.00000 -0.00018 -0.00018 1.49264 A79 2.14089 0.00001 0.00000 -0.00003 -0.00003 2.14086 A80 2.07691 0.00000 0.00000 0.00012 0.00012 2.07704 A81 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A82 1.98655 0.00000 0.00000 0.00007 0.00007 1.98662 D1 -2.87237 0.00002 0.00000 0.00049 0.00049 -2.87188 D2 -0.31734 0.00002 0.00000 0.00109 0.00109 -0.31625 D3 2.02281 0.00001 0.00000 0.00048 0.00048 2.02328 D4 1.61148 0.00001 0.00000 0.00034 0.00034 1.61182 D5 0.62557 0.00000 0.00000 -0.00056 -0.00056 0.62501 D6 -3.10258 0.00000 0.00000 0.00004 0.00004 -3.10254 D7 -0.76244 -0.00001 0.00000 -0.00057 -0.00057 -0.76301 D8 -1.17377 -0.00002 0.00000 -0.00071 -0.00071 -1.17447 D9 1.38805 0.00001 0.00000 0.00000 0.00000 1.38805 D10 -2.34010 0.00001 0.00000 0.00061 0.00061 -2.33950 D11 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D12 -0.41129 0.00000 0.00000 -0.00015 -0.00015 -0.41143 D13 1.74371 0.00001 0.00000 -0.00004 -0.00004 1.74367 D14 -1.98444 0.00001 0.00000 0.00056 0.00056 -1.98388 D15 0.35570 0.00000 0.00000 -0.00005 -0.00005 0.35565 D16 -0.05563 0.00000 0.00000 -0.00019 -0.00019 -0.05582 D17 3.10258 0.00000 0.00000 -0.00005 -0.00005 3.10254 D18 -0.62557 0.00000 0.00000 0.00055 0.00055 -0.62502 D19 0.76244 0.00001 0.00000 0.00057 0.00057 0.76301 D20 1.17371 0.00002 0.00000 0.00072 0.00072 1.17444 D21 0.31734 -0.00002 0.00000 -0.00109 -0.00109 0.31624 D22 2.87237 -0.00002 0.00000 -0.00050 -0.00050 2.87188 D23 -2.02281 -0.00001 0.00000 -0.00048 -0.00048 -2.02329 D24 -1.61153 -0.00001 0.00000 -0.00033 -0.00033 -1.61186 D25 2.34008 -0.00001 0.00000 -0.00060 -0.00060 2.33948 D26 -1.38807 -0.00001 0.00000 -0.00001 -0.00001 -1.38807 D27 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D28 0.41122 0.00000 0.00000 0.00016 0.00016 0.41138 D29 1.98442 -0.00001 0.00000 -0.00056 -0.00056 1.98386 D30 -1.74373 -0.00001 0.00000 0.00004 0.00004 -1.74369 D31 -0.35573 0.00000 0.00000 0.00006 0.00006 -0.35567 D32 0.05555 0.00000 0.00000 0.00021 0.00021 0.05576 D33 -2.46295 0.00000 0.00000 0.00012 0.00012 -2.46283 D34 -1.43452 0.00000 0.00000 0.00005 0.00005 -1.43447 D35 2.14335 0.00001 0.00000 0.00033 0.00033 2.14368 D36 -1.98439 0.00000 0.00000 0.00023 0.00023 -1.98416 D37 1.67701 -0.00001 0.00000 -0.00024 -0.00024 1.67677 D38 2.70544 0.00000 0.00000 -0.00031 -0.00031 2.70513 D39 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D40 2.15558 0.00000 0.00000 -0.00013 -0.00013 2.15545 D41 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 D42 3.09945 0.00000 0.00000 -0.00007 -0.00007 3.09938 D43 0.39413 0.00001 0.00000 0.00022 0.00022 0.39434 D44 2.54958 0.00000 0.00000 0.00011 0.00011 2.54969 D45 2.52984 0.00000 0.00000 0.00002 0.00002 2.52986 D46 -2.72491 0.00000 0.00000 -0.00005 -0.00005 -2.72496 D47 0.85295 0.00001 0.00000 0.00024 0.00024 0.85319 D48 3.00840 0.00000 0.00000 0.00013 0.00013 3.00854 D49 -2.70545 0.00000 0.00000 0.00031 0.00031 -2.70514 D50 -1.67702 0.00001 0.00000 0.00024 0.00024 -1.67678 D51 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D52 -2.15552 0.00000 0.00000 0.00012 0.00012 -2.15540 D53 1.43451 0.00000 0.00000 -0.00005 -0.00005 1.43446 D54 2.46295 0.00000 0.00000 -0.00013 -0.00013 2.46283 D55 -2.14330 -0.00001 0.00000 -0.00035 -0.00035 -2.14365 D56 1.98445 -0.00001 0.00000 -0.00024 -0.00024 1.98420 D57 -3.09950 0.00000 0.00000 0.00008 0.00008 -3.09942 D58 -2.07106 0.00000 0.00000 0.00001 0.00001 -2.07106 D59 -0.39413 -0.00001 0.00000 -0.00022 -0.00022 -0.39434 D60 -2.54957 0.00000 0.00000 -0.00011 -0.00011 -2.54968 D61 2.72486 0.00000 0.00000 0.00006 0.00006 2.72492 D62 -2.52989 0.00000 0.00000 -0.00001 -0.00001 -2.52990 D63 -0.85295 -0.00001 0.00000 -0.00024 -0.00024 -0.85319 D64 -3.00839 0.00000 0.00000 -0.00013 -0.00013 -3.00853 D65 0.39401 0.00000 0.00000 0.00024 0.00024 0.39425 D66 0.85285 0.00001 0.00000 0.00026 0.00026 0.85311 D67 2.14289 0.00001 0.00000 0.00040 0.00040 2.14329 D68 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00007 D69 2.54972 0.00000 0.00000 0.00010 0.00010 2.54982 D70 3.00856 0.00000 0.00000 0.00012 0.00012 3.00868 D71 -1.98459 0.00001 0.00000 0.00026 0.00026 -1.98433 D72 2.15563 0.00000 0.00000 -0.00013 -0.00013 2.15550 D73 2.07106 0.00000 0.00000 0.00001 0.00001 2.07106 D74 2.52990 0.00000 0.00000 0.00003 0.00003 2.52993 D75 -2.46325 0.00000 0.00000 0.00017 0.00017 -2.46309 D76 1.67697 -0.00001 0.00000 -0.00022 -0.00022 1.67675 D77 3.09951 0.00000 0.00000 -0.00008 -0.00008 3.09943 D78 -2.72483 0.00000 0.00000 -0.00006 -0.00006 -2.72489 D79 -1.43480 0.00000 0.00000 0.00008 0.00008 -1.43472 D80 2.70542 -0.00001 0.00000 -0.00030 -0.00030 2.70511 D81 -2.02923 0.00000 0.00000 -0.00006 -0.00006 -2.02929 D82 -0.90310 0.00001 0.00000 0.00005 0.00005 -0.90305 D83 -0.39401 0.00000 0.00000 -0.00024 -0.00024 -0.39425 D84 -0.85286 -0.00001 0.00000 -0.00026 -0.00026 -0.85311 D85 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D86 -2.14284 -0.00001 0.00000 -0.00041 -0.00041 -2.14325 D87 -2.54971 0.00000 0.00000 -0.00010 -0.00010 -2.54981 D88 -3.00855 0.00000 0.00000 -0.00012 -0.00012 -3.00867 D89 -2.15557 0.00000 0.00000 0.00012 0.00012 -2.15546 D90 1.98465 -0.00001 0.00000 -0.00027 -0.00027 1.98438 D91 -3.09956 0.00000 0.00000 0.00009 0.00009 -3.09947 D92 2.72478 0.00000 0.00000 0.00007 0.00007 2.72485 D93 -2.70543 0.00001 0.00000 0.00030 0.00030 -2.70512 D94 1.43480 0.00000 0.00000 -0.00009 -0.00009 1.43471 D95 -2.07110 0.00000 0.00000 0.00000 0.00000 -2.07110 D96 -2.52995 0.00000 0.00000 -0.00002 -0.00002 -2.52996 D97 -1.67697 0.00001 0.00000 0.00022 0.00022 -1.67675 D98 2.46325 0.00000 0.00000 -0.00017 -0.00017 2.46308 D99 2.02919 0.00000 0.00000 0.00007 0.00007 2.02926 D100 0.90314 -0.00001 0.00000 -0.00006 -0.00006 0.90308 D101 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D102 -0.41144 0.00000 0.00000 -0.00012 -0.00012 -0.41157 D103 1.38822 0.00001 0.00000 -0.00001 -0.00001 1.38821 D104 -2.33968 0.00001 0.00000 0.00052 0.00052 -2.33915 D105 0.35562 0.00000 0.00000 -0.00004 -0.00004 0.35559 D106 -0.05576 0.00000 0.00000 -0.00017 -0.00017 -0.05593 D107 1.74391 0.00001 0.00000 -0.00006 -0.00006 1.74384 D108 -1.98399 0.00001 0.00000 0.00047 0.00047 -1.98352 D109 2.02202 0.00002 0.00000 0.00058 0.00058 2.02260 D110 1.61064 0.00001 0.00000 0.00044 0.00044 1.61108 D111 -2.87288 0.00002 0.00000 0.00055 0.00055 -2.87233 D112 -0.31759 0.00002 0.00000 0.00109 0.00109 -0.31650 D113 -0.76278 -0.00001 0.00000 -0.00050 -0.00050 -0.76328 D114 -1.17416 -0.00001 0.00000 -0.00063 -0.00063 -1.17479 D115 0.62550 0.00000 0.00000 -0.00052 -0.00052 0.62498 D116 -3.10239 0.00000 0.00000 0.00001 0.00001 -3.10238 D117 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D118 0.41137 0.00000 0.00000 0.00014 0.00014 0.41151 D119 2.33966 -0.00001 0.00000 -0.00052 -0.00052 2.33914 D120 -1.38823 -0.00001 0.00000 0.00001 0.00001 -1.38822 D121 -0.35565 0.00000 0.00000 0.00004 0.00004 -0.35561 D122 0.05568 0.00000 0.00000 0.00019 0.00019 0.05587 D123 1.98396 -0.00001 0.00000 -0.00047 -0.00047 1.98349 D124 -1.74393 -0.00001 0.00000 0.00006 0.00006 -1.74387 D125 0.76278 0.00001 0.00000 0.00050 0.00050 0.76327 D126 1.17411 0.00001 0.00000 0.00064 0.00064 1.17475 D127 3.10239 0.00000 0.00000 -0.00002 -0.00002 3.10238 D128 -0.62550 0.00000 0.00000 0.00051 0.00051 -0.62499 D129 -2.02203 -0.00002 0.00000 -0.00058 -0.00058 -2.02260 D130 -1.61069 -0.00001 0.00000 -0.00043 -0.00043 -1.61112 D131 0.31759 -0.00002 0.00000 -0.00109 -0.00109 0.31650 D132 2.87288 -0.00002 0.00000 -0.00056 -0.00056 2.87233 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000945 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.873251D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.777 -DE/DX = 0.0 ! ! R8 R(2,4) 1.0742 -DE/DX = 0.0 ! ! R9 R(2,5) 1.076 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6766 -DE/DX = 0.0 ! ! R11 R(2,10) 2.0199 -DE/DX = 0.0 ! ! R12 R(2,12) 2.3916 -DE/DX = 0.0 ! ! R13 R(2,13) 2.4568 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7765 -DE/DX = 0.0 ! ! R15 R(4,10) 2.3914 -DE/DX = 0.0 ! ! R16 R(5,10) 2.4571 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3916 -DE/DX = 0.0 ! ! R23 R(7,14) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7765 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(10,13) 1.076 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1724 -DE/DX = 0.0 ! ! A2 A(2,1,6) 120.5056 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.2116 -DE/DX = 0.0 ! ! A4 A(2,1,16) 106.9228 -DE/DX = 0.0 ! ! A5 A(3,1,6) 118.1729 -DE/DX = 0.0 ! ! A6 A(3,1,10) 109.3677 -DE/DX = 0.0 ! ! A7 A(3,1,12) 86.7694 -DE/DX = 0.0 ! ! A8 A(3,1,14) 109.3691 -DE/DX = 0.0 ! ! A9 A(3,1,16) 86.7709 -DE/DX = 0.0 ! ! A10 A(6,1,10) 96.2122 -DE/DX = 0.0 ! ! A11 A(6,1,12) 106.9227 -DE/DX = 0.0 ! ! A12 A(10,1,14) 53.5686 -DE/DX = 0.0 ! ! A13 A(10,1,16) 59.4574 -DE/DX = 0.0 ! ! A14 A(12,1,14) 59.4575 -DE/DX = 0.0 ! ! A15 A(12,1,16) 54.8164 -DE/DX = 0.0 ! ! A16 A(1,2,4) 118.8772 -DE/DX = 0.0 ! ! A17 A(1,2,5) 118.9973 -DE/DX = 0.0 ! ! A18 A(1,2,9) 83.7876 -DE/DX = 0.0 ! ! A19 A(1,2,13) 127.3531 -DE/DX = 0.0 ! ! A20 A(4,2,5) 113.8133 -DE/DX = 0.0 ! ! A21 A(4,2,12) 122.6443 -DE/DX = 0.0 ! ! A22 A(4,2,13) 82.2236 -DE/DX = 0.0 ! ! A23 A(5,2,9) 131.0977 -DE/DX = 0.0 ! ! A24 A(5,2,12) 85.5545 -DE/DX = 0.0 ! ! A25 A(5,2,13) 87.106 -DE/DX = 0.0 ! ! A26 A(9,2,12) 49.2419 -DE/DX = 0.0 ! ! A27 A(9,2,13) 48.8012 -DE/DX = 0.0 ! ! A28 A(12,2,13) 43.5976 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.9969 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8772 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.787 -DE/DX = 0.0 ! ! A32 A(1,6,15) 127.3534 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8137 -DE/DX = 0.0 ! ! A34 A(7,6,9) 131.0983 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.1081 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.5543 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2212 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6427 -DE/DX = 0.0 ! ! A39 A(9,6,15) 48.8008 -DE/DX = 0.0 ! ! A40 A(9,6,16) 49.2418 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5977 -DE/DX = 0.0 ! ! A42 A(2,9,6) 53.5723 -DE/DX = 0.0 ! ! A43 A(2,9,8) 59.4659 -DE/DX = 0.0 ! ! A44 A(2,9,11) 109.3322 -DE/DX = 0.0 ! ! A45 A(2,9,14) 96.2211 -DE/DX = 0.0 ! ! A46 A(4,9,6) 59.4659 -DE/DX = 0.0 ! ! A47 A(4,9,8) 54.8273 -DE/DX = 0.0 ! ! A48 A(4,9,11) 86.7298 -DE/DX = 0.0 ! ! A49 A(4,9,14) 106.9379 -DE/DX = 0.0 ! ! A50 A(6,9,10) 96.2205 -DE/DX = 0.0 ! ! A51 A(6,9,11) 109.3337 -DE/DX = 0.0 ! ! A52 A(8,9,10) 106.9381 -DE/DX = 0.0 ! ! A53 A(8,9,11) 86.7313 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1666 -DE/DX = 0.0 ! ! A55 A(10,9,14) 120.5093 -DE/DX = 0.0 ! ! A56 A(11,9,14) 118.1672 -DE/DX = 0.0 ! ! A57 A(1,10,4) 49.2424 -DE/DX = 0.0 ! ! A58 A(1,10,5) 48.7967 -DE/DX = 0.0 ! ! A59 A(1,10,9) 83.7803 -DE/DX = 0.0 ! ! A60 A(1,10,13) 131.0761 -DE/DX = 0.0 ! ! A61 A(4,10,5) 43.5955 -DE/DX = 0.0 ! ! A62 A(4,10,12) 122.6657 -DE/DX = 0.0 ! ! A63 A(4,10,13) 85.5322 -DE/DX = 0.0 ! ! A64 A(5,10,9) 127.3385 -DE/DX = 0.0 ! ! A65 A(5,10,12) 82.2449 -DE/DX = 0.0 ! ! A66 A(5,10,13) 87.0917 -DE/DX = 0.0 ! ! A67 A(9,10,12) 118.8753 -DE/DX = 0.0 ! ! A68 A(9,10,13) 118.9988 -DE/DX = 0.0 ! ! A69 A(12,10,13) 113.8204 -DE/DX = 0.0 ! ! A70 A(1,14,7) 48.7962 -DE/DX = 0.0 ! ! A71 A(1,14,8) 49.2424 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7797 -DE/DX = 0.0 ! ! A73 A(1,14,15) 131.0767 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5956 -DE/DX = 0.0 ! ! A75 A(7,14,9) 127.3387 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.0937 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2426 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.532 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6641 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.9985 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.8753 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8208 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -164.5746 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -18.182 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) 115.8983 -DE/DX = 0.0 ! ! D4 D(3,1,2,13) 92.3309 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 35.8426 -DE/DX = 0.0 ! ! D6 D(6,1,2,5) -177.7649 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -43.6846 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -67.252 -DE/DX = 0.0 ! ! D9 D(14,1,2,4) 79.5296 -DE/DX = 0.0 ! ! D10 D(14,1,2,5) -134.0779 -DE/DX = 0.0 ! ! D11 D(14,1,2,9) 0.0024 -DE/DX = 0.0 ! ! D12 D(14,1,2,13) -23.565 -DE/DX = 0.0 ! ! D13 D(16,1,2,4) 99.9072 -DE/DX = 0.0 ! ! D14 D(16,1,2,5) -113.7002 -DE/DX = 0.0 ! ! D15 D(16,1,2,9) 20.3801 -DE/DX = 0.0 ! ! D16 D(16,1,2,13) -3.1873 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) 177.7649 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -35.8424 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 43.6843 -DE/DX = 0.0 ! ! D20 D(2,1,6,15) 67.2489 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) 18.1822 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 164.5749 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -115.8984 -DE/DX = 0.0 ! ! D24 D(3,1,6,15) -92.3338 -DE/DX = 0.0 ! ! D25 D(10,1,6,7) 134.0769 -DE/DX = 0.0 ! ! D26 D(10,1,6,8) -79.5303 -DE/DX = 0.0 ! ! D27 D(10,1,6,9) -0.0036 -DE/DX = 0.0 ! ! D28 D(10,1,6,15) 23.5609 -DE/DX = 0.0 ! ! D29 D(12,1,6,7) 113.6987 -DE/DX = 0.0 ! ! D30 D(12,1,6,8) -99.9086 -DE/DX = 0.0 ! ! D31 D(12,1,6,9) -20.3819 -DE/DX = 0.0 ! ! D32 D(12,1,6,15) 3.1827 -DE/DX = 0.0 ! ! D33 D(3,1,10,4) -141.1167 -DE/DX = 0.0 ! ! D34 D(3,1,10,5) -82.1919 -DE/DX = 0.0 ! ! D35 D(3,1,10,9) 122.8047 -DE/DX = 0.0 ! ! D36 D(3,1,10,13) -113.697 -DE/DX = 0.0 ! ! D37 D(6,1,10,4) 96.0856 -DE/DX = 0.0 ! ! D38 D(6,1,10,5) 155.0104 -DE/DX = 0.0 ! ! D39 D(6,1,10,9) 0.007 -DE/DX = 0.0 ! ! D40 D(6,1,10,13) 123.5054 -DE/DX = 0.0 ! ! D41 D(14,1,10,4) 118.6605 -DE/DX = 0.0 ! ! D42 D(14,1,10,5) 177.5853 -DE/DX = 0.0 ! ! D43 D(14,1,10,9) 22.5819 -DE/DX = 0.0 ! ! D44 D(14,1,10,13) 146.0803 -DE/DX = 0.0 ! ! D45 D(16,1,10,4) 144.9491 -DE/DX = 0.0 ! ! D46 D(16,1,10,5) -156.1261 -DE/DX = 0.0 ! ! D47 D(16,1,10,9) 48.8705 -DE/DX = 0.0 ! ! D48 D(16,1,10,13) 172.3688 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -155.0111 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -96.0859 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) -0.0047 -DE/DX = 0.0 ! ! D52 D(2,1,14,15) -123.5023 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 82.1916 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 141.1168 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) -122.802 -DE/DX = 0.0 ! ! D56 D(3,1,14,15) 113.7004 -DE/DX = 0.0 ! ! D57 D(10,1,14,7) -177.5883 -DE/DX = 0.0 ! ! D58 D(10,1,14,8) -118.6631 -DE/DX = 0.0 ! ! D59 D(10,1,14,9) -22.5819 -DE/DX = 0.0 ! ! D60 D(10,1,14,15) -146.0795 -DE/DX = 0.0 ! ! D61 D(12,1,14,7) 156.1229 -DE/DX = 0.0 ! ! D62 D(12,1,14,8) -144.9519 -DE/DX = 0.0 ! ! D63 D(12,1,14,9) -48.8707 -DE/DX = 0.0 ! ! D64 D(12,1,14,15) -172.3683 -DE/DX = 0.0 ! ! D65 D(1,2,9,6) 22.5751 -DE/DX = 0.0 ! ! D66 D(1,2,9,8) 48.8648 -DE/DX = 0.0 ! ! D67 D(1,2,9,11) 122.7783 -DE/DX = 0.0 ! ! D68 D(1,2,9,14) -0.0047 -DE/DX = 0.0 ! ! D69 D(5,2,9,6) 146.0882 -DE/DX = 0.0 ! ! D70 D(5,2,9,8) 172.3779 -DE/DX = 0.0 ! ! D71 D(5,2,9,11) -113.7086 -DE/DX = 0.0 ! ! D72 D(5,2,9,14) 123.5084 -DE/DX = 0.0 ! ! D73 D(12,2,9,6) 118.6629 -DE/DX = 0.0 ! ! D74 D(12,2,9,8) 144.9526 -DE/DX = 0.0 ! ! D75 D(12,2,9,11) -141.1339 -DE/DX = 0.0 ! ! D76 D(12,2,9,14) 96.0831 -DE/DX = 0.0 ! ! D77 D(13,2,9,6) 177.5888 -DE/DX = 0.0 ! ! D78 D(13,2,9,8) -156.1215 -DE/DX = 0.0 ! ! D79 D(13,2,9,11) -82.208 -DE/DX = 0.0 ! ! D80 D(13,2,9,14) 155.009 -DE/DX = 0.0 ! ! D81 D(10,2,12,1) -116.2664 -DE/DX = 0.0 ! ! D82 D(2,4,9,10) -51.7438 -DE/DX = 0.0 ! ! D83 D(1,6,9,2) -22.5751 -DE/DX = 0.0 ! ! D84 D(1,6,9,4) -48.865 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 0.007 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) -122.7756 -DE/DX = 0.0 ! ! D87 D(7,6,9,2) -146.0875 -DE/DX = 0.0 ! ! D88 D(7,6,9,4) -172.3773 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) -123.5053 -DE/DX = 0.0 ! ! D90 D(7,6,9,11) 113.7121 -DE/DX = 0.0 ! ! D91 D(15,6,9,2) -177.5918 -DE/DX = 0.0 ! ! D92 D(15,6,9,4) 156.1184 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -155.0096 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 82.2078 -DE/DX = 0.0 ! ! D95 D(16,6,9,2) -118.6655 -DE/DX = 0.0 ! ! D96 D(16,6,9,4) -144.9554 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -96.0834 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 141.134 -DE/DX = 0.0 ! ! D99 D(14,6,16,1) 116.2642 -DE/DX = 0.0 ! ! D100 D(6,8,9,14) 51.7463 -DE/DX = 0.0 ! ! D101 D(6,9,10,1) -0.0036 -DE/DX = 0.0 ! ! D102 D(6,9,10,5) -23.574 -DE/DX = 0.0 ! ! D103 D(6,9,10,12) 79.5392 -DE/DX = 0.0 ! ! D104 D(6,9,10,13) -134.0535 -DE/DX = 0.0 ! ! D105 D(8,9,10,1) 20.3756 -DE/DX = 0.0 ! ! D106 D(8,9,10,5) -3.1947 -DE/DX = 0.0 ! ! D107 D(8,9,10,12) 99.9184 -DE/DX = 0.0 ! ! D108 D(8,9,10,13) -113.6743 -DE/DX = 0.0 ! ! D109 D(11,9,10,1) 115.8534 -DE/DX = 0.0 ! ! D110 D(11,9,10,5) 92.283 -DE/DX = 0.0 ! ! D111 D(11,9,10,12) -164.6038 -DE/DX = 0.0 ! ! D112 D(11,9,10,13) -18.1965 -DE/DX = 0.0 ! ! D113 D(14,9,10,1) -43.7041 -DE/DX = 0.0 ! ! D114 D(14,9,10,5) -67.2744 -DE/DX = 0.0 ! ! D115 D(14,9,10,12) 35.8387 -DE/DX = 0.0 ! ! D116 D(14,9,10,13) -177.754 -DE/DX = 0.0 ! ! D117 D(2,9,14,1) 0.0024 -DE/DX = 0.0 ! ! D118 D(2,9,14,7) 23.5699 -DE/DX = 0.0 ! ! D119 D(2,9,14,15) 134.0526 -DE/DX = 0.0 ! ! D120 D(2,9,14,16) -79.5399 -DE/DX = 0.0 ! ! D121 D(4,9,14,1) -20.3774 -DE/DX = 0.0 ! ! D122 D(4,9,14,7) 3.1901 -DE/DX = 0.0 ! ! D123 D(4,9,14,15) 113.6727 -DE/DX = 0.0 ! ! D124 D(4,9,14,16) -99.9198 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 43.7039 -DE/DX = 0.0 ! ! D126 D(10,9,14,7) 67.2713 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) 177.754 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -35.8385 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -115.8535 -DE/DX = 0.0 ! ! D130 D(11,9,14,7) -92.286 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) 18.1966 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 164.6041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406297 -0.000001 0.307946 2 6 0 -0.982066 1.206239 -0.235420 3 1 0 -1.775524 0.000016 1.318479 4 1 0 -0.850390 1.278301 -1.299110 5 1 0 -1.296321 2.125712 0.226713 6 6 0 -0.982072 -1.206255 -0.235394 7 1 0 -1.296335 -2.125712 0.226763 8 1 0 -0.850393 -1.278339 -1.299081 9 6 0 1.406224 0.000001 -0.307946 10 6 0 0.982207 1.206249 0.235529 11 1 0 1.774700 0.000019 -1.318761 12 1 0 0.850849 1.278288 1.299249 13 1 0 1.296159 2.125713 -0.226819 14 6 0 0.982217 -1.206262 0.235503 15 1 0 1.296180 -2.125709 -0.226870 16 1 0 0.850858 -1.278323 1.299220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389328 0.000000 3 H 1.075875 2.121121 0.000000 4 H 2.127374 1.074229 3.056413 0.000000 5 H 2.130106 1.075990 2.437247 1.801415 0.000000 6 C 1.389328 2.412493 2.121126 2.705892 3.378505 7 H 2.130101 3.378502 2.437250 3.756922 4.251424 8 H 2.127372 2.705889 3.056416 2.556640 3.756921 9 C 2.879167 2.676602 3.573343 2.776466 3.479692 10 C 2.676796 2.019941 3.198884 2.391385 2.457067 11 H 3.572802 3.198179 4.422570 2.919843 4.042057 12 H 2.776943 2.391648 2.920990 3.105750 2.545349 13 H 3.479641 2.456790 4.042495 2.544717 2.631851 14 C 2.676811 3.146480 3.198919 3.447686 4.036566 15 H 3.479662 4.036379 4.042546 4.164702 5.000138 16 H 2.776955 3.447865 2.921028 4.022672 4.165105 6 7 8 9 10 6 C 0.000000 7 H 1.075989 0.000000 8 H 1.074228 1.801417 0.000000 9 C 2.676617 3.479712 2.776477 0.000000 10 C 3.146479 4.036557 3.447699 1.389313 0.000000 11 H 3.198214 4.042107 2.919880 1.075882 2.121050 12 H 3.447851 4.165074 4.022671 2.127331 1.074218 13 H 4.036386 5.000137 4.164733 2.130105 1.075986 14 C 2.019945 2.457085 2.391360 1.389312 2.412510 15 H 2.456808 2.631904 2.544691 2.130100 3.378511 16 H 2.391624 2.545323 3.105708 2.127328 2.705880 11 12 13 14 15 11 H 0.000000 12 H 3.056379 0.000000 13 H 2.437194 1.801475 0.000000 14 C 2.121056 2.705882 3.378514 0.000000 15 H 2.437197 3.756934 4.251422 1.075985 0.000000 16 H 3.056381 2.556611 3.756933 1.074217 1.801478 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 -1.412671 -0.000001 -0.277335 2 6 0 -0.976751 -1.206241 0.256698 3 1 0 -1.803737 -0.000017 -1.279620 4 1 0 -0.822026 -1.278304 1.317280 5 1 0 -1.300961 -2.125714 -0.198508 6 6 0 -0.976754 1.206252 0.256671 7 1 0 -1.300969 2.125710 -0.198558 8 1 0 -0.822026 1.278336 1.317251 9 6 0 1.412553 -0.000008 0.277386 10 6 0 0.976840 -1.206255 -0.256761 11 1 0 1.802873 -0.000027 1.279968 12 1 0 0.822433 -1.278294 -1.317381 13 1 0 1.300749 -2.125719 0.198666 14 6 0 0.976856 1.206255 -0.256735 15 1 0 1.300779 2.125702 0.198716 16 1 0 0.822447 1.278317 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904715 4.0347129 2.4718269 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95530 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38823 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38367 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95874 2.00076 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303521 0.438449 0.407690 -0.049699 -0.044480 0.438453 2 C 0.438449 5.373439 -0.042435 0.397051 0.387647 -0.112799 3 H 0.407690 -0.042435 0.468912 0.002276 -0.002382 -0.042434 4 H -0.049699 0.397051 0.002276 0.474434 -0.024081 0.000551 5 H -0.044480 0.387647 -0.002382 -0.024081 0.471747 0.003386 6 C 0.438453 -0.112799 -0.042434 0.000551 0.003386 5.373438 7 H -0.044480 0.003386 -0.002382 -0.000042 -0.000062 0.387648 8 H -0.049699 0.000552 0.002276 0.001854 -0.000042 0.397052 9 C -0.052676 -0.055863 0.000011 -0.006393 0.001084 -0.055861 10 C -0.055828 0.093276 0.000218 -0.021063 -0.010552 -0.018449 11 H 0.000011 0.000219 0.000004 0.000402 -0.000017 0.000219 12 H -0.006379 -0.021035 0.000401 0.000964 -0.000566 0.000462 13 H 0.001084 -0.010569 -0.000016 -0.000567 -0.000291 0.000187 14 C -0.055826 -0.018449 0.000218 0.000461 0.000187 0.093271 15 H 0.001083 0.000187 -0.000016 -0.000011 0.000000 -0.010568 16 H -0.006379 0.000462 0.000401 -0.000005 -0.000011 -0.021036 7 8 9 10 11 12 1 C -0.044480 -0.049699 -0.052676 -0.055828 0.000011 -0.006379 2 C 0.003386 0.000552 -0.055863 0.093276 0.000219 -0.021035 3 H -0.002382 0.002276 0.000011 0.000218 0.000004 0.000401 4 H -0.000042 0.001854 -0.006393 -0.021063 0.000402 0.000964 5 H -0.000062 -0.000042 0.001084 -0.010552 -0.000017 -0.000566 6 C 0.387648 0.397052 -0.055861 -0.018449 0.000219 0.000462 7 H 0.471747 -0.024081 0.001084 0.000187 -0.000017 -0.000011 8 H -0.024081 0.474433 -0.006393 0.000461 0.000402 -0.000005 9 C 0.001084 -0.006393 5.303581 0.438451 0.407688 -0.049700 10 C 0.000187 0.000461 0.438451 5.373439 -0.042450 0.397041 11 H -0.000017 0.000402 0.407688 -0.042450 0.468965 0.002277 12 H -0.000011 -0.000005 -0.049700 0.397041 0.002277 0.474395 13 H 0.000000 -0.000011 -0.044482 0.387649 -0.002382 -0.024070 14 C -0.010551 -0.021064 0.438455 -0.112798 -0.042449 0.000550 15 H -0.000291 -0.000568 -0.044482 0.003386 -0.002382 -0.000042 16 H -0.000567 0.000964 -0.049701 0.000550 0.002277 0.001855 13 14 15 16 1 C 0.001084 -0.055826 0.001083 -0.006379 2 C -0.010569 -0.018449 0.000187 0.000462 3 H -0.000016 0.000218 -0.000016 0.000401 4 H -0.000567 0.000461 -0.000011 -0.000005 5 H -0.000291 0.000187 0.000000 -0.000011 6 C 0.000187 0.093271 -0.010568 -0.021036 7 H 0.000000 -0.010551 -0.000291 -0.000567 8 H -0.000011 -0.021064 -0.000568 0.000964 9 C -0.044482 0.438455 -0.044482 -0.049701 10 C 0.387649 -0.112798 0.003386 0.000550 11 H -0.002382 -0.042449 -0.002382 0.002277 12 H -0.024070 0.000550 -0.000042 0.001855 13 H 0.471730 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373438 0.387650 0.397042 15 H -0.000062 0.387650 0.471730 -0.024070 16 H -0.000042 0.397042 -0.024070 0.474394 Mulliken atomic charges: 1 1 C -0.224846 2 C -0.433518 3 H 0.207258 4 H 0.223866 5 H 0.218433 6 C -0.433519 7 H 0.218431 8 H 0.223867 9 C -0.224805 10 C -0.433520 11 H 0.207230 12 H 0.223865 13 H 0.218457 14 C -0.433521 15 H 0.218456 16 H 0.223866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017588 2 C 0.008780 6 C 0.008779 9 C -0.017574 10 C 0.008802 14 C 0.008801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8424 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3848 YY= -35.6400 ZZ= -36.8779 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4173 YY= 3.3276 ZZ= 2.0897 XY= 0.0000 XZ= 2.0267 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0084 YYY= -0.0002 ZZZ= 0.0001 XYY= -0.0004 XXY= 0.0000 XXZ= -0.0050 XZZ= 0.0018 YZZ= 0.0000 YYZ= 0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6225 YYYY= -308.2512 ZZZZ= -86.4864 XXXY= 0.0002 XXXZ= 13.2150 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6615 ZZZY= 0.0000 XXYY= -111.4669 XXZZ= -73.4698 YYZZ= -68.8281 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317676329995D+02 E-N=-1.001875536006D+03 KE= 2.312270599182D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C6H10|JL5810|06-Mar-2013|0||# opt=(ts, modredundant) hf/3-21g||Chair TS HF 3-21G optimisation frozen part 2|| 0,1|C,-1.406297413,-0.0000012749,0.3079457347|C,-0.9820659433,1.206238 5509,-0.2354201574|H,-1.775524139,0.0000158821,1.3184791876|H,-0.85038 963,1.2783008522,-1.299110414|H,-1.2963206063,2.125711816,0.2267125369 |C,-0.9820722274,-1.2062545988,-0.2353935444|H,-1.2963350038,-2.125712 2202,0.2267630318|H,-0.8503934763,-1.2783388894,-1.2990805607|C,1.4062 244507,0.0000009934,-0.3079459169|C,0.9822066048,1.2062486729,0.235529 4081|H,1.7746995267,0.0000189329,-1.3187611675|H,0.8508487942,1.278287 5099,1.2992493782|H,1.2961589311,2.1257125634,-0.226818649|C,0.9822174 599,-1.206261791,0.2355028149|H,1.2961804042,-2.1257089662,-0.22686953 19|H,0.8508578975,-1.2783230731,1.2992195895||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.619322|RMSD=2.211e-009|RMSF=5.522e-005|Dipole=-0.00 01039,0.0000147,-0.0000058|Quadrupole=-4.0903411,2.4739649,1.6163761,- 0.0000062,-1.3843028,-0.0000011|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 06 10:34:48 2013.