Entering Link 1 = C:\G09W\l1.exe PID= 2040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\chair_transitio n_thirdopt_new.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- transition_c2h_thirdopt_new --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44042 -0.00001 0.30434 H 1.80477 -0.00004 1.31677 C 1.07035 1.20812 -0.25366 H 0.89436 1.27573 -1.30978 H 1.35878 2.12857 0.21883 C 1.07033 -1.20811 -0.25372 H 1.35877 -2.1286 0.21869 H 0.89431 -1.27565 -1.30984 C -1.44042 -0.00001 -0.30433 H -1.8048 -0.00004 -1.31675 C -1.07035 1.20812 0.25366 H -0.89433 1.27574 1.30977 H -1.35878 2.12858 -0.21883 C -1.07034 -1.20811 0.25372 H -1.35879 -2.1286 -0.21869 H -0.89429 -1.27565 1.30983 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7868 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) 2.8441 estimate D2E/DX2 ! ! R8 R(3,4) 1.0728 estimate D2E/DX2 ! ! R9 R(3,5) 1.0741 estimate D2E/DX2 ! ! R10 R(3,9) 2.7868 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5117 estimate D2E/DX2 ! ! R13 R(3,13) 2.5979 estimate D2E/DX2 ! ! R14 R(4,9) 2.8442 estimate D2E/DX2 ! ! R15 R(4,11) 2.5118 estimate D2E/DX2 ! ! R16 R(5,11) 2.5979 estimate D2E/DX2 ! ! R17 R(6,7) 1.0741 estimate D2E/DX2 ! ! R18 R(6,8) 1.0728 estimate D2E/DX2 ! ! R19 R(6,9) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5979 estimate D2E/DX2 ! ! R22 R(6,16) 2.5118 estimate D2E/DX2 ! ! R23 R(7,14) 2.5979 estimate D2E/DX2 ! ! R24 R(8,9) 2.8442 estimate D2E/DX2 ! ! R25 R(8,14) 2.5118 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3813 estimate D2E/DX2 ! ! R28 R(9,14) 1.3813 estimate D2E/DX2 ! ! R29 R(11,12) 1.0728 estimate D2E/DX2 ! ! R30 R(11,13) 1.0741 estimate D2E/DX2 ! ! R31 R(14,15) 1.0741 estimate D2E/DX2 ! ! R32 R(14,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0899 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0899 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7964 estimate D2E/DX2 ! ! A4 A(2,1,12) 86.8678 estimate D2E/DX2 ! ! A5 A(2,1,14) 108.7938 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.8649 estimate D2E/DX2 ! ! A7 A(3,1,6) 122.0057 estimate D2E/DX2 ! ! A8 A(3,1,14) 97.4959 estimate D2E/DX2 ! ! A9 A(3,1,16) 108.3719 estimate D2E/DX2 ! ! A10 A(6,1,11) 97.4946 estimate D2E/DX2 ! ! A11 A(6,1,12) 108.3725 estimate D2E/DX2 ! ! A12 A(11,1,14) 51.3823 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.4041 estimate D2E/DX2 ! ! A14 A(12,1,14) 57.4041 estimate D2E/DX2 ! ! A15 A(12,1,16) 53.2987 estimate D2E/DX2 ! ! A16 A(1,3,4) 119.7863 estimate D2E/DX2 ! ! A17 A(1,3,5) 119.9929 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.5042 estimate D2E/DX2 ! ! A19 A(1,3,13) 123.7102 estimate D2E/DX2 ! ! A20 A(4,3,5) 115.0301 estimate D2E/DX2 ! ! A21 A(4,3,12) 118.8648 estimate D2E/DX2 ! ! A22 A(4,3,13) 80.6467 estimate D2E/DX2 ! ! A23 A(5,3,9) 128.4217 estimate D2E/DX2 ! ! A24 A(5,3,12) 85.0182 estimate D2E/DX2 ! ! A25 A(5,3,13) 86.6497 estimate D2E/DX2 ! ! A26 A(9,3,12) 47.0202 estimate D2E/DX2 ! ! A27 A(9,3,13) 46.4819 estimate D2E/DX2 ! ! A28 A(12,3,13) 41.4732 estimate D2E/DX2 ! ! A29 A(1,6,7) 119.9937 estimate D2E/DX2 ! ! A30 A(1,6,8) 119.7856 estimate D2E/DX2 ! ! A31 A(1,6,9) 82.5053 estimate D2E/DX2 ! ! A32 A(1,6,15) 123.7088 estimate D2E/DX2 ! ! A33 A(7,6,8) 115.0301 estimate D2E/DX2 ! ! A34 A(7,6,9) 128.4223 estimate D2E/DX2 ! ! A35 A(7,6,15) 86.647 estimate D2E/DX2 ! ! A36 A(7,6,16) 85.0211 estimate D2E/DX2 ! ! A37 A(8,6,15) 80.651 estimate D2E/DX2 ! ! A38 A(8,6,16) 118.8666 estimate D2E/DX2 ! ! A39 A(9,6,15) 46.4824 estimate D2E/DX2 ! ! A40 A(9,6,16) 47.0202 estimate D2E/DX2 ! ! A41 A(15,6,16) 41.473 estimate D2E/DX2 ! ! A42 A(3,9,6) 51.3822 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.4036 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.7975 estimate D2E/DX2 ! ! A45 A(3,9,14) 97.4942 estimate D2E/DX2 ! ! A46 A(4,9,6) 57.4036 estimate D2E/DX2 ! ! A47 A(4,9,8) 53.2981 estimate D2E/DX2 ! ! A48 A(4,9,10) 86.8691 estimate D2E/DX2 ! ! A49 A(4,9,14) 108.3718 estimate D2E/DX2 ! ! A50 A(6,9,10) 108.7949 estimate D2E/DX2 ! ! A51 A(6,9,11) 97.4955 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.8662 estimate D2E/DX2 ! ! A53 A(8,9,11) 108.3712 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0899 estimate D2E/DX2 ! ! A55 A(10,9,14) 118.0899 estimate D2E/DX2 ! ! A56 A(11,9,14) 122.0057 estimate D2E/DX2 ! ! A57 A(1,11,4) 47.0201 estimate D2E/DX2 ! ! A58 A(1,11,5) 46.4821 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.5045 estimate D2E/DX2 ! ! A60 A(1,11,13) 128.4226 estimate D2E/DX2 ! ! A61 A(4,11,5) 41.4732 estimate D2E/DX2 ! ! A62 A(4,11,12) 118.8633 estimate D2E/DX2 ! ! A63 A(4,11,13) 85.0191 estimate D2E/DX2 ! ! A64 A(5,11,9) 123.7108 estimate D2E/DX2 ! ! A65 A(5,11,12) 80.6453 estimate D2E/DX2 ! ! A66 A(5,11,13) 86.6503 estimate D2E/DX2 ! ! A67 A(9,11,12) 119.7863 estimate D2E/DX2 ! ! A68 A(9,11,13) 119.993 estimate D2E/DX2 ! ! A69 A(12,11,13) 115.03 estimate D2E/DX2 ! ! A70 A(1,14,7) 46.4826 estimate D2E/DX2 ! ! A71 A(1,14,8) 47.0201 estimate D2E/DX2 ! ! A72 A(1,14,9) 82.5056 estimate D2E/DX2 ! ! A73 A(1,14,15) 128.4232 estimate D2E/DX2 ! ! A74 A(7,14,8) 41.473 estimate D2E/DX2 ! ! A75 A(7,14,9) 123.7094 estimate D2E/DX2 ! ! A76 A(7,14,15) 86.6476 estimate D2E/DX2 ! ! A77 A(7,14,16) 80.6499 estimate D2E/DX2 ! ! A78 A(8,14,15) 85.022 estimate D2E/DX2 ! ! A79 A(8,14,16) 118.8655 estimate D2E/DX2 ! ! A80 A(9,14,15) 119.9937 estimate D2E/DX2 ! ! A81 A(9,14,16) 119.7856 estimate D2E/DX2 ! ! A82 A(15,14,16) 115.0299 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 167.6456 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 14.361 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -116.0128 estimate D2E/DX2 ! ! D4 D(2,1,3,13) -93.3351 estimate D2E/DX2 ! ! D5 D(6,1,3,4) -27.9942 estimate D2E/DX2 ! ! D6 D(6,1,3,5) 178.7212 estimate D2E/DX2 ! ! D7 D(6,1,3,9) 48.3474 estimate D2E/DX2 ! ! D8 D(6,1,3,13) 71.0251 estimate D2E/DX2 ! ! D9 D(14,1,3,4) -76.3428 estimate D2E/DX2 ! ! D10 D(14,1,3,5) 130.3725 estimate D2E/DX2 ! ! D11 D(14,1,3,9) -0.0012 estimate D2E/DX2 ! ! D12 D(14,1,3,13) 22.6765 estimate D2E/DX2 ! ! D13 D(16,1,3,4) -95.9276 estimate D2E/DX2 ! ! D14 D(16,1,3,5) 110.7878 estimate D2E/DX2 ! ! D15 D(16,1,3,9) -19.586 estimate D2E/DX2 ! ! D16 D(16,1,3,13) 3.0917 estimate D2E/DX2 ! ! D17 D(2,1,6,7) -14.3632 estimate D2E/DX2 ! ! D18 D(2,1,6,8) -167.6477 estimate D2E/DX2 ! ! D19 D(2,1,6,9) 116.0123 estimate D2E/DX2 ! ! D20 D(2,1,6,15) 93.3285 estimate D2E/DX2 ! ! D21 D(3,1,6,7) -178.7234 estimate D2E/DX2 ! ! D22 D(3,1,6,8) 27.9921 estimate D2E/DX2 ! ! D23 D(3,1,6,9) -48.3479 estimate D2E/DX2 ! ! D24 D(3,1,6,15) -71.0317 estimate D2E/DX2 ! ! D25 D(11,1,6,7) -130.377 estimate D2E/DX2 ! ! D26 D(11,1,6,8) 76.3385 estimate D2E/DX2 ! ! D27 D(11,1,6,9) -0.0015 estimate D2E/DX2 ! ! D28 D(11,1,6,15) -22.6853 estimate D2E/DX2 ! ! D29 D(12,1,6,7) -110.7938 estimate D2E/DX2 ! ! D30 D(12,1,6,8) 95.9216 estimate D2E/DX2 ! ! D31 D(12,1,6,9) 19.5816 estimate D2E/DX2 ! ! D32 D(12,1,6,15) -3.1022 estimate D2E/DX2 ! ! D33 D(2,1,11,4) 141.2942 estimate D2E/DX2 ! ! D34 D(2,1,11,5) 83.1284 estimate D2E/DX2 ! ! D35 D(2,1,11,9) -123.1203 estimate D2E/DX2 ! ! D36 D(2,1,11,13) 114.2505 estimate D2E/DX2 ! ! D37 D(6,1,11,4) -95.5825 estimate D2E/DX2 ! ! D38 D(6,1,11,5) -153.7482 estimate D2E/DX2 ! ! D39 D(6,1,11,9) 0.0031 estimate D2E/DX2 ! ! D40 D(6,1,11,13) -122.6261 estimate D2E/DX2 ! ! D41 D(14,1,11,4) -119.2852 estimate D2E/DX2 ! ! D42 D(14,1,11,5) -177.451 estimate D2E/DX2 ! ! D43 D(14,1,11,9) -23.6997 estimate D2E/DX2 ! ! D44 D(14,1,11,13) -146.3289 estimate D2E/DX2 ! ! D45 D(16,1,11,4) -145.3367 estimate D2E/DX2 ! ! D46 D(16,1,11,5) 156.4975 estimate D2E/DX2 ! ! D47 D(16,1,11,9) -49.7512 estimate D2E/DX2 ! ! D48 D(16,1,11,13) -172.3804 estimate D2E/DX2 ! ! D49 D(2,1,14,7) -83.1307 estimate D2E/DX2 ! ! D50 D(2,1,14,8) -141.2959 estimate D2E/DX2 ! ! D51 D(2,1,14,9) 123.1255 estimate D2E/DX2 ! ! D52 D(2,1,14,15) -114.2432 estimate D2E/DX2 ! ! D53 D(3,1,14,7) 153.7462 estimate D2E/DX2 ! ! D54 D(3,1,14,8) 95.5811 estimate D2E/DX2 ! ! D55 D(3,1,14,9) 0.0024 estimate D2E/DX2 ! ! D56 D(3,1,14,15) 122.6337 estimate D2E/DX2 ! ! D57 D(11,1,14,7) 177.4434 estimate D2E/DX2 ! ! D58 D(11,1,14,8) 119.2782 estimate D2E/DX2 ! ! D59 D(11,1,14,9) 23.6996 estimate D2E/DX2 ! ! D60 D(11,1,14,15) 146.3309 estimate D2E/DX2 ! ! D61 D(12,1,14,7) -156.5056 estimate D2E/DX2 ! ! D62 D(12,1,14,8) 145.3292 estimate D2E/DX2 ! ! D63 D(12,1,14,9) 49.7506 estimate D2E/DX2 ! ! D64 D(12,1,14,15) 172.3819 estimate D2E/DX2 ! ! D65 D(1,3,9,6) -23.7 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.7516 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.1212 estimate D2E/DX2 ! ! D68 D(1,3,9,14) 0.0024 estimate D2E/DX2 ! ! D69 D(5,3,9,6) -146.3286 estimate D2E/DX2 ! ! D70 D(5,3,9,8) -172.3801 estimate D2E/DX2 ! ! D71 D(5,3,9,10) 114.2502 estimate D2E/DX2 ! ! D72 D(5,3,9,14) -122.6261 estimate D2E/DX2 ! ! D73 D(12,3,9,6) -119.2851 estimate D2E/DX2 ! ! D74 D(12,3,9,8) -145.3366 estimate D2E/DX2 ! ! D75 D(12,3,9,10) 141.2937 estimate D2E/DX2 ! ! D76 D(12,3,9,14) -95.5826 estimate D2E/DX2 ! ! D77 D(13,3,9,6) -177.4509 estimate D2E/DX2 ! ! D78 D(13,3,9,8) 156.4976 estimate D2E/DX2 ! ! D79 D(13,3,9,10) 83.1279 estimate D2E/DX2 ! ! D80 D(13,3,9,14) -153.7484 estimate D2E/DX2 ! ! D81 D(11,3,12,1) 115.605 estimate D2E/DX2 ! ! D82 D(3,4,9,11) 54.3039 estimate D2E/DX2 ! ! D83 D(1,6,9,3) 23.6999 estimate D2E/DX2 ! ! D84 D(1,6,9,4) 49.7509 estimate D2E/DX2 ! ! D85 D(1,6,9,10) 123.1264 estimate D2E/DX2 ! ! D86 D(1,6,9,11) 0.0031 estimate D2E/DX2 ! ! D87 D(7,6,9,3) 146.3307 estimate D2E/DX2 ! ! D88 D(7,6,9,4) 172.3817 estimate D2E/DX2 ! ! D89 D(7,6,9,10) -114.2429 estimate D2E/DX2 ! ! D90 D(7,6,9,11) 122.6338 estimate D2E/DX2 ! ! D91 D(15,6,9,3) 177.4434 estimate D2E/DX2 ! ! D92 D(15,6,9,4) -156.5056 estimate D2E/DX2 ! ! D93 D(15,6,9,10) -83.1302 estimate D2E/DX2 ! ! D94 D(15,6,9,11) 153.7465 estimate D2E/DX2 ! ! D95 D(16,6,9,3) 119.2782 estimate D2E/DX2 ! ! D96 D(16,6,9,4) 145.3292 estimate D2E/DX2 ! ! D97 D(16,6,9,10) -141.2954 estimate D2E/DX2 ! ! D98 D(16,6,9,11) 95.5813 estimate D2E/DX2 ! ! D99 D(14,6,16,1) -115.6114 estimate D2E/DX2 ! ! D100 D(6,8,9,14) -54.298 estimate D2E/DX2 ! ! D101 D(6,9,11,1) -0.0015 estimate D2E/DX2 ! ! D102 D(6,9,11,5) 22.676 estimate D2E/DX2 ! ! D103 D(6,9,11,12) -76.3419 estimate D2E/DX2 ! ! D104 D(6,9,11,13) 130.3735 estimate D2E/DX2 ! ! D105 D(8,9,11,1) -19.5863 estimate D2E/DX2 ! ! D106 D(8,9,11,5) 3.0913 estimate D2E/DX2 ! ! D107 D(8,9,11,12) -95.9267 estimate D2E/DX2 ! ! D108 D(8,9,11,13) 110.7887 estimate D2E/DX2 ! ! D109 D(10,9,11,1) -116.0142 estimate D2E/DX2 ! ! D110 D(10,9,11,5) -93.3366 estimate D2E/DX2 ! ! D111 D(10,9,11,12) 167.6454 estimate D2E/DX2 ! ! D112 D(10,9,11,13) 14.3608 estimate D2E/DX2 ! ! D113 D(14,9,11,1) 48.3464 estimate D2E/DX2 ! ! D114 D(14,9,11,5) 71.024 estimate D2E/DX2 ! ! D115 D(14,9,11,12) -27.994 estimate D2E/DX2 ! ! D116 D(14,9,11,13) 178.7214 estimate D2E/DX2 ! ! D117 D(3,9,14,1) -0.0012 estimate D2E/DX2 ! ! D118 D(3,9,14,7) -22.6849 estimate D2E/DX2 ! ! D119 D(3,9,14,15) -130.3779 estimate D2E/DX2 ! ! D120 D(3,9,14,16) 76.3379 estimate D2E/DX2 ! ! D121 D(4,9,14,1) 19.5819 estimate D2E/DX2 ! ! D122 D(4,9,14,7) -3.1018 estimate D2E/DX2 ! ! D123 D(4,9,14,15) -110.7947 estimate D2E/DX2 ! ! D124 D(4,9,14,16) 95.921 estimate D2E/DX2 ! ! D125 D(10,9,14,1) 116.0137 estimate D2E/DX2 ! ! D126 D(10,9,14,7) 93.33 estimate D2E/DX2 ! ! D127 D(10,9,14,15) -14.363 estimate D2E/DX2 ! ! D128 D(10,9,14,16) -167.6472 estimate D2E/DX2 ! ! D129 D(11,9,14,1) -48.3469 estimate D2E/DX2 ! ! D130 D(11,9,14,7) -71.0306 estimate D2E/DX2 ! ! D131 D(11,9,14,15) -178.7236 estimate D2E/DX2 ! ! D132 D(11,9,14,16) 27.9922 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 1.440418 -0.000014 0.304337 2 1 0 1.804772 -0.000043 1.316766 3 6 0 1.070353 1.208118 -0.253660 4 1 0 0.894359 1.275733 -1.309775 5 1 0 1.358781 2.128575 0.218833 6 6 0 1.070334 -1.208113 -0.253723 7 1 0 1.358771 -2.128605 0.218693 8 1 0 0.894308 -1.275650 -1.309838 9 6 0 -1.440425 -0.000009 -0.304334 10 1 0 -1.804803 -0.000037 -1.316754 11 6 0 -1.070346 1.208122 0.253657 12 1 0 -0.894329 1.275736 1.309769 13 1 0 -1.358782 2.128580 -0.218828 14 6 0 -1.070335 -1.208110 0.253720 15 1 0 -1.358786 -2.128601 -0.218689 16 1 0 -0.894293 -1.275649 1.309832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.381265 2.113117 0.000000 4 H 2.128631 3.058623 1.072811 0.000000 5 H 2.131869 2.436263 1.074095 1.810986 0.000000 6 C 1.381266 2.113118 2.416231 2.704756 3.382306 7 H 2.131877 2.436279 3.382311 3.760506 4.257180 8 H 2.128625 3.058621 2.704738 2.551382 3.760494 9 C 2.944441 3.627571 2.786781 2.844230 3.555296 10 H 3.627588 4.468161 3.294895 2.985484 4.110630 11 C 2.786772 3.294870 2.199992 2.511764 2.597904 12 H 2.844200 2.985433 2.511744 3.171973 2.644613 13 H 3.555297 4.110616 2.597915 2.644648 2.752580 14 C 2.786744 3.294804 3.267743 3.531857 4.127383 15 H 3.555275 4.110533 4.127425 4.225709 5.069531 16 H 2.844141 2.985326 3.531776 4.070770 4.225560 6 7 8 9 10 6 C 0.000000 7 H 1.074094 0.000000 8 H 1.072812 1.810985 0.000000 9 C 2.786752 3.555274 2.844165 0.000000 10 H 3.294828 4.110547 2.985370 1.075995 0.000000 11 C 3.267742 4.127418 3.531785 1.381265 2.113118 12 H 3.531843 4.225689 4.070766 2.128632 3.058624 13 H 4.127389 5.069530 4.225576 2.131870 2.436264 14 C 2.199992 2.597902 2.511792 1.381266 2.113119 15 H 2.597913 2.752530 2.644724 2.131878 2.436280 16 H 2.511777 2.644695 3.172029 2.128626 3.058622 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.074095 1.810985 0.000000 14 C 2.416232 2.704757 3.382307 0.000000 15 H 3.382311 3.760508 4.257181 1.074094 0.000000 16 H 2.704740 2.551385 3.760495 1.072812 1.810983 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 1.440418 -0.000014 0.304337 2 1 0 1.804772 -0.000043 1.316766 3 6 0 1.070353 1.208118 -0.253660 4 1 0 0.894359 1.275733 -1.309775 5 1 0 1.358781 2.128575 0.218833 6 6 0 1.070334 -1.208113 -0.253723 7 1 0 1.358771 -2.128605 0.218693 8 1 0 0.894308 -1.275650 -1.309838 9 6 0 -1.440425 -0.000009 -0.304334 10 1 0 -1.804803 -0.000037 -1.316754 11 6 0 -1.070346 1.208122 0.253657 12 1 0 -0.894329 1.275736 1.309769 13 1 0 -1.358782 2.128580 -0.218828 14 6 0 -1.070335 -1.208110 0.253720 15 1 0 -1.358786 -2.128601 -0.218689 16 1 0 -0.894293 -1.275649 1.309832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617889 3.6639061 2.3298243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7244892993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185068 A.U. after 10 cycles Convg = 0.5291D-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 -- -11.17048 -11.16982 -11.16957 -11.16933 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08957 -1.03946 -0.94013 -0.87951 Alpha occ. eigenvalues -- -0.75811 -0.74715 -0.65315 -0.63695 -0.60344 Alpha occ. eigenvalues -- -0.57892 -0.52964 -0.51248 -0.50427 -0.49617 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30054 Alpha virt. eigenvalues -- 0.15802 0.16894 0.28176 0.28804 0.31312 Alpha virt. eigenvalues -- 0.31983 0.32735 0.32988 0.37695 0.38190 Alpha virt. eigenvalues -- 0.38748 0.38752 0.41755 0.53942 0.54005 Alpha virt. eigenvalues -- 0.58228 0.58643 0.87521 0.88088 0.88600 Alpha virt. eigenvalues -- 0.93194 0.98206 0.99656 1.06223 1.07159 Alpha virt. eigenvalues -- 1.07204 1.08357 1.11642 1.13266 1.18316 Alpha virt. eigenvalues -- 1.24294 1.30031 1.30353 1.31633 1.33888 Alpha virt. eigenvalues -- 1.34764 1.38110 1.40396 1.41096 1.43306 Alpha virt. eigenvalues -- 1.46198 1.51016 1.60815 1.64834 1.65626 Alpha virt. eigenvalues -- 1.75868 1.86376 1.97236 2.23359 2.26245 Alpha virt. eigenvalues -- 2.66188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272838 0.405932 0.441248 -0.051626 -0.046199 0.441244 2 H 0.405932 0.464255 -0.040930 0.002194 -0.002144 -0.040930 3 C 0.441248 -0.040930 5.304176 0.397128 0.389744 -0.105894 4 H -0.051626 0.002194 0.397128 0.469553 -0.023590 0.000592 5 H -0.046199 -0.002144 0.389744 -0.023590 0.470950 0.003066 6 C 0.441244 -0.040930 -0.105894 0.000592 0.003066 5.304175 7 H -0.046197 -0.002144 0.003066 -0.000016 -0.000058 0.389744 8 H -0.051628 0.002195 0.000592 0.001806 -0.000016 0.397127 9 C -0.038458 0.000025 -0.036272 -0.003751 0.000514 -0.036274 10 H 0.000025 0.000003 0.000133 0.000265 -0.000007 0.000133 11 C -0.036273 0.000133 0.096337 -0.011877 -0.006559 -0.016836 12 H -0.003751 0.000265 -0.011878 0.000525 -0.000246 0.000322 13 H 0.000514 -0.000007 -0.006559 -0.000246 -0.000047 0.000123 14 C -0.036275 0.000133 -0.016836 0.000322 0.000123 0.096343 15 H 0.000514 -0.000007 0.000123 -0.000005 0.000000 -0.006559 16 H -0.003751 0.000265 0.000323 0.000002 -0.000005 -0.011877 7 8 9 10 11 12 1 C -0.046197 -0.051628 -0.038458 0.000025 -0.036273 -0.003751 2 H -0.002144 0.002195 0.000025 0.000003 0.000133 0.000265 3 C 0.003066 0.000592 -0.036272 0.000133 0.096337 -0.011878 4 H -0.000016 0.001806 -0.003751 0.000265 -0.011877 0.000525 5 H -0.000058 -0.000016 0.000514 -0.000007 -0.006559 -0.000246 6 C 0.389744 0.397127 -0.036274 0.000133 -0.016836 0.000322 7 H 0.470947 -0.023589 0.000514 -0.000007 0.000123 -0.000005 8 H -0.023589 0.469555 -0.003751 0.000265 0.000323 0.000002 9 C 0.000514 -0.003751 5.272836 0.405932 0.441248 -0.051626 10 H -0.000007 0.000265 0.405932 0.464254 -0.040929 0.002194 11 C 0.000123 0.000323 0.441248 -0.040929 5.304175 0.397128 12 H -0.000005 0.000002 -0.051626 0.002194 0.397128 0.469554 13 H 0.000000 -0.000005 -0.046198 -0.002144 0.389744 -0.023590 14 C -0.006559 -0.011877 0.441244 -0.040929 -0.105894 0.000592 15 H -0.000047 -0.000246 -0.046197 -0.002144 0.003066 -0.000016 16 H -0.000246 0.000525 -0.051628 0.002195 0.000592 0.001806 13 14 15 16 1 C 0.000514 -0.036275 0.000514 -0.003751 2 H -0.000007 0.000133 -0.000007 0.000265 3 C -0.006559 -0.016836 0.000123 0.000323 4 H -0.000246 0.000322 -0.000005 0.000002 5 H -0.000047 0.000123 0.000000 -0.000005 6 C 0.000123 0.096343 -0.006559 -0.011877 7 H 0.000000 -0.006559 -0.000047 -0.000246 8 H -0.000005 -0.011877 -0.000246 0.000525 9 C -0.046198 0.441244 -0.046197 -0.051628 10 H -0.002144 -0.040929 -0.002144 0.002195 11 C 0.389744 -0.105894 0.003066 0.000592 12 H -0.023590 0.000592 -0.000016 0.001806 13 H 0.470950 0.003066 -0.000058 -0.000016 14 C 0.003066 5.304175 0.389744 0.397127 15 H -0.000058 0.389744 0.470947 -0.023590 16 H -0.000016 0.397127 -0.023590 0.469556 Mulliken atomic charges: 1 1 C -0.248157 2 H 0.210762 3 C -0.414502 4 H 0.218723 5 H 0.214474 6 C -0.414499 7 H 0.214477 8 H 0.218722 9 C -0.248157 10 H 0.210762 11 C -0.414502 12 H 0.218724 13 H 0.214474 14 C -0.414500 15 H 0.214476 16 H 0.218723 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037395 3 C 0.018696 6 C 0.018700 9 C -0.037395 11 C 0.018696 14 C 0.018699 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9682 YY= -35.6248 ZZ= -36.6098 XY= 0.0000 XZ= 1.9150 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2339 YY= 3.1095 ZZ= 2.1245 XY= 0.0000 XZ= 1.9150 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8741 YYYY= -307.8526 ZZZZ= -87.0532 XXXY= 0.0001 XXXZ= 13.6223 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6056 ZZZY= 0.0000 XXYY= -116.4099 XXZZ= -78.7558 YYZZ= -68.7420 XXYZ= 0.0000 YYXZ= 4.1482 ZZXY= 0.0000 N-N= 2.277244892993D+02 E-N=-9.937236394170D+02 KE= 2.311179805041D+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 0.000039267 -0.000000066 -0.000002740 2 1 -0.000018849 -0.000000072 0.000010232 3 6 -0.011014179 -0.000127392 0.002606952 4 1 0.000039951 0.000014728 -0.000061231 5 1 -0.000008862 0.000149628 -0.000008231 6 6 -0.011015386 0.000128326 0.002608507 7 1 -0.000008605 -0.000149571 -0.000006984 8 1 0.000039285 -0.000015586 -0.000061009 9 6 -0.000038932 -0.000000046 0.000002562 10 1 0.000019117 -0.000000066 -0.000010392 11 6 0.011014435 -0.000127230 -0.002606464 12 1 -0.000040839 0.000014529 0.000061235 13 1 0.000009175 0.000149619 0.000007897 14 6 0.011015234 0.000128090 -0.002607961 15 1 0.000008963 -0.000149501 0.000006662 16 1 -0.000039776 -0.000015390 0.000060964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015386 RMS 0.003268158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002343200 RMS 0.000466004 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 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 1.440354 -0.000053 0.304366 2 1 0 1.804714 -0.000076 1.316793 3 6 0 1.070080 1.208156 -0.253636 4 1 0 0.894226 1.275816 -1.309851 5 1 0 1.358663 2.128705 0.218900 6 6 0 1.070333 -1.208176 -0.253725 7 1 0 1.358789 -2.128665 0.218683 8 1 0 0.894319 -1.275708 -1.309854 9 6 0 -1.440359 -0.000047 -0.304362 10 1 0 -1.804743 -0.000069 -1.316780 11 6 0 -1.070073 1.208167 0.253630 12 1 0 -0.894202 1.275805 1.309844 13 1 0 -1.358662 2.128715 -0.218897 14 6 0 -1.070333 -1.208173 0.253723 15 1 0 -1.358804 -2.128661 -0.218677 16 1 0 -0.894303 -1.275704 1.309850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.381390 2.113234 0.000000 4 H 2.128801 3.058782 1.072889 0.000000 5 H 2.132039 2.436399 1.074235 1.811132 0.000000 6 C 1.381283 2.113136 2.416332 2.704928 3.382497 7 H 2.131896 2.436305 3.382427 3.760682 4.257370 8 H 2.128652 3.058649 2.704824 2.551525 3.760683 9 C 2.944327 3.627484 2.786510 2.844139 3.555265 10 H 3.627502 4.468096 3.294646 2.985358 4.110611 11 C 2.786506 3.294627 2.199449 2.511478 2.597567 12 H 2.844109 2.985309 2.511465 3.171952 2.644428 13 H 3.555271 4.110601 2.597580 2.644451 2.752366 14 C 2.786695 3.294771 3.267634 3.531920 4.127468 15 H 3.555254 4.110522 4.127354 4.225787 5.069642 16 H 2.844101 2.985292 3.531693 4.070863 4.225639 6 7 8 9 10 6 C 0.000000 7 H 1.074093 0.000000 8 H 1.072824 1.810993 0.000000 9 C 2.786703 3.555253 2.844125 0.000000 10 H 3.294794 4.110535 2.985337 1.075995 0.000000 11 C 3.267639 4.127353 3.531707 1.381394 2.113236 12 H 3.531899 4.225756 4.070854 2.128790 3.058774 13 H 4.127478 5.069645 4.225661 2.132043 2.436403 14 C 2.199990 2.597916 2.511811 1.381284 2.113138 15 H 2.597928 2.752562 2.644761 2.131898 2.436308 16 H 2.511796 2.644733 3.172069 2.128652 3.058649 11 12 13 14 15 11 C 0.000000 12 H 1.072890 0.000000 13 H 1.074232 1.811140 0.000000 14 C 2.416340 2.704914 3.382503 0.000000 15 H 3.382435 3.760668 4.257377 1.074093 0.000000 16 H 2.704832 2.551509 3.760688 1.072824 1.810992 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 1.440354 -0.000030 0.304366 2 1 0 1.804714 -0.000051 1.316793 3 6 0 1.070072 1.208177 -0.253636 4 1 0 0.894217 1.275836 -1.309851 5 1 0 1.358648 2.128727 0.218900 6 6 0 1.070341 -1.208156 -0.253724 7 1 0 1.358804 -2.128642 0.218684 8 1 0 0.894327 -1.275689 -1.309854 9 6 0 -1.440359 -0.000044 -0.304362 10 1 0 -1.804743 -0.000069 -1.316780 11 6 0 -1.070081 1.208173 0.253631 12 1 0 -0.894211 1.275812 1.309845 13 1 0 -1.358677 2.128719 -0.218897 14 6 0 -1.070325 -1.208167 0.253723 15 1 0 -1.358790 -2.128657 -0.218677 16 1 0 -0.894294 -1.275697 1.309851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614061 3.6644152 2.3299492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7236580042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196754 A.U. after 8 cycles Convg = 0.4297D-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 0.000020187 -0.000032938 -0.000056286 2 1 -0.000020555 0.000003780 0.000008267 3 6 -0.011033407 -0.000077737 0.002630685 4 1 0.000059777 0.000007102 -0.000006367 5 1 -0.000034162 0.000062496 -0.000054984 6 6 -0.010934296 0.000201780 0.002616426 7 1 -0.000011979 -0.000149717 -0.000002906 8 1 0.000030948 -0.000014421 -0.000048444 9 6 -0.000019808 -0.000031104 0.000055274 10 1 0.000020844 0.000003360 -0.000008671 11 6 0.011033888 -0.000086685 -0.002628118 12 1 -0.000060204 0.000009850 0.000005644 13 1 0.000034001 0.000064066 0.000054516 14 6 0.010934028 0.000204434 -0.002615872 15 1 0.000012175 -0.000149726 0.000002472 16 1 -0.000031437 -0.000014538 0.000048367 ------------------------------------------------------------------- Cartesian Forces: Max 0.011033888 RMS 0.003260536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002331323 RMS 0.000462549 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006931 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 1.440354 0.000025 0.304366 2 1 0 1.804714 -0.000010 1.316793 3 6 0 1.070352 1.208181 -0.253662 4 1 0 0.894370 1.275791 -1.309792 5 1 0 1.358800 2.128634 0.218823 6 6 0 1.070061 -1.208151 -0.253699 7 1 0 1.358652 -2.128735 0.218760 8 1 0 0.894175 -1.275733 -1.309914 9 6 0 -1.440359 0.000028 -0.304362 10 1 0 -1.804743 -0.000005 -1.316780 11 6 0 -1.070344 1.208185 0.253661 12 1 0 -0.894339 1.275792 1.309787 13 1 0 -1.358800 2.128640 -0.218816 14 6 0 -1.070062 -1.208155 0.253693 15 1 0 -1.358666 -2.128737 -0.218758 16 1 0 -0.894166 -1.275717 1.309908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.381281 2.113135 0.000000 4 H 2.128658 3.058650 1.072824 0.000000 5 H 2.131888 2.436289 1.074094 1.810994 0.000000 6 C 1.381392 2.113235 2.416332 2.704842 3.382423 7 H 2.132047 2.436415 3.382501 3.760696 4.257370 8 H 2.128795 3.058780 2.704910 2.551525 3.760669 9 C 2.944327 3.627484 2.786732 2.844190 3.555275 10 H 3.627502 4.468096 3.294860 2.985450 4.110618 11 C 2.786724 3.294836 2.199990 2.511783 2.597918 12 H 2.844160 2.985399 2.511763 3.172014 2.644650 13 H 3.555276 4.110604 2.597930 2.644684 2.752612 14 C 2.786478 3.294561 3.267639 3.531780 4.127318 15 H 3.555250 4.110519 4.127514 4.225794 5.069646 16 H 2.844049 2.985202 3.531832 4.070858 4.225628 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.072890 1.811131 0.000000 9 C 2.786481 3.555244 2.844073 0.000000 10 H 3.294580 4.110529 2.985245 1.075995 0.000000 11 C 3.267633 4.127503 3.531848 1.381283 2.113137 12 H 3.531760 4.225768 4.070859 2.128659 3.058651 13 H 4.127318 5.069641 4.225654 2.131890 2.436292 14 C 2.199449 2.597565 2.511506 1.381395 2.113237 15 H 2.597578 2.752316 2.644528 2.132051 2.436419 16 H 2.511498 2.644510 3.172007 2.128784 3.058771 11 12 13 14 15 11 C 0.000000 12 H 1.072824 0.000000 13 H 1.074094 1.810994 0.000000 14 C 2.416340 2.704849 3.382430 0.000000 15 H 3.382507 3.760700 4.257377 1.074231 0.000000 16 H 2.704897 2.551509 3.760655 1.072891 1.811139 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 -1.440354 -0.000002 0.304366 2 1 0 -1.804714 0.000035 1.316793 3 6 0 -1.070360 -1.208161 -0.253662 4 1 0 -0.894378 -1.275772 -1.309791 5 1 0 -1.358814 -2.128612 0.218823 6 6 0 -1.070053 1.208171 -0.253699 7 1 0 -1.358638 2.128758 0.218761 8 1 0 -0.894166 1.275753 -1.309913 9 6 0 1.440359 -0.000025 -0.304362 10 1 0 1.804743 0.000006 -1.316780 11 6 0 1.070336 -1.208179 0.253661 12 1 0 0.894331 -1.275785 1.309787 13 1 0 1.358786 -2.128636 -0.218815 14 6 0 1.070071 1.208161 0.253693 15 1 0 1.358681 2.128741 -0.218758 16 1 0 0.894175 1.275724 1.309908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614061 3.6644152 2.3299492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7236582354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615196756 A.U. after 12 cycles Convg = 0.6733D-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 0.000020190 0.000032806 -0.000056282 2 1 -0.000020555 -0.000003930 0.000008268 3 6 -0.010933132 -0.000200817 0.002614859 4 1 0.000031621 0.000013559 -0.000048655 5 1 -0.000012238 0.000149759 -0.000004161 6 6 -0.011034574 0.000078688 0.002632240 7 1 -0.000033901 -0.000062451 -0.000053725 8 1 0.000059102 -0.000007968 -0.000006147 9 6 -0.000019812 0.000031010 0.000055270 10 1 0.000020844 -0.000003498 -0.000008672 11 6 0.010933270 -0.000203543 -0.002614363 12 1 -0.000032506 0.000013672 0.000048625 13 1 0.000012388 0.000149829 0.000003715 14 6 0.011034649 0.000087563 -0.002629614 15 1 0.000033787 -0.000063959 0.000053268 16 1 -0.000059131 -0.000010719 0.000005374 ------------------------------------------------------------------- Cartesian Forces: Max 0.011034649 RMS 0.003260535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002331697 RMS 0.000462548 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 --- -0.02327 0.00452 0.01791 0.01863 0.02071 Eigenvalues --- 0.02534 0.03354 0.03813 0.03855 0.03920 Eigenvalues --- 0.04144 0.04219 0.04426 0.04915 0.04927 Eigenvalues --- 0.05010 0.05097 0.05632 0.05878 0.06218 Eigenvalues --- 0.06547 0.06581 0.06711 0.09481 0.09882 Eigenvalues --- 0.10291 0.10371 0.12326 0.25389 0.25554 Eigenvalues --- 0.25739 0.26720 0.27807 0.28269 0.28839 Eigenvalues --- 0.28841 0.32195 0.32758 0.33129 0.33533 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R16 R21 1 -0.31177 0.31171 -0.23769 0.23761 -0.23685 R13 R25 R15 R22 R12 1 0.23677 -0.16356 0.16345 -0.16079 0.16067 RFO step: Lambda0=3.881460604D-11 Lambda=-4.99624656D-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)= 0.00853704 RMS(Int)= 0.00010926 Iteration 2 RMS(Cart)= 0.00007580 RMS(Int)= 0.00007495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00130 -0.00130 2.03204 R2 2.61021 0.00063 0.00000 0.00290 0.00278 2.61299 R3 2.61022 0.00063 0.00000 0.00296 0.00283 2.61305 R4 5.26624 -0.00135 0.00000 -0.07035 -0.07030 5.19593 R5 5.37476 -0.00055 0.00000 -0.03436 -0.03436 5.34040 R6 5.26618 -0.00135 0.00000 -0.07032 -0.07027 5.19591 R7 5.37465 -0.00055 0.00000 -0.03428 -0.03428 5.34037 R8 2.02732 0.00041 0.00000 0.00088 0.00089 2.02821 R9 2.02975 0.00069 0.00000 0.00081 0.00077 2.03051 R10 5.26625 -0.00137 0.00000 -0.07081 -0.07077 5.19548 R11 4.15738 -0.00234 0.00000 -0.10200 -0.10200 4.05538 R12 4.74651 -0.00109 0.00000 -0.05853 -0.05853 4.68798 R13 4.90935 -0.00135 0.00000 -0.07378 -0.07375 4.83560 R14 5.37482 -0.00055 0.00000 -0.03522 -0.03521 5.33960 R15 4.74655 -0.00113 0.00000 -0.05962 -0.05963 4.68691 R16 4.90933 -0.00136 0.00000 -0.07388 -0.07385 4.83547 R17 2.02974 0.00069 0.00000 0.00082 0.00078 2.03052 R18 2.02732 0.00041 0.00000 0.00089 0.00090 2.02822 R19 5.26620 -0.00137 0.00000 -0.07078 -0.07074 5.19546 R20 4.15738 -0.00234 0.00000 -0.10196 -0.10197 4.05542 R21 4.90934 -0.00135 0.00000 -0.07373 -0.07370 4.83565 R22 4.74657 -0.00109 0.00000 -0.05844 -0.05844 4.68813 R23 4.90932 -0.00136 0.00000 -0.07383 -0.07380 4.83552 R24 5.37469 -0.00055 0.00000 -0.03514 -0.03513 5.33956 R25 4.74660 -0.00113 0.00000 -0.05953 -0.05954 4.68706 R26 2.03334 0.00000 0.00000 -0.00118 -0.00118 2.03216 R27 2.61021 0.00066 0.00000 0.00291 0.00279 2.61300 R28 2.61022 0.00066 0.00000 0.00296 0.00284 2.61306 R29 2.02732 0.00041 0.00000 0.00091 0.00093 2.02825 R30 2.02975 0.00068 0.00000 0.00077 0.00072 2.03046 R31 2.02974 0.00068 0.00000 0.00078 0.00073 2.03047 R32 2.02732 0.00041 0.00000 0.00091 0.00093 2.02825 A1 2.06106 0.00003 0.00000 0.00001 0.00000 2.06105 A2 2.06106 0.00003 0.00000 0.00000 -0.00002 2.06104 A3 1.89886 0.00005 0.00000 0.00124 0.00123 1.90008 A4 1.51613 -0.00009 0.00000 -0.00234 -0.00232 1.51381 A5 1.89881 0.00005 0.00000 0.00122 0.00122 1.90003 A6 1.51608 -0.00009 0.00000 -0.00235 -0.00233 1.51375 A7 2.12940 -0.00015 0.00000 -0.00487 -0.00502 2.12438 A8 1.70162 0.00000 0.00000 -0.00322 -0.00320 1.69843 A9 1.89145 0.00002 0.00000 -0.00374 -0.00378 1.88766 A10 1.70160 0.00000 0.00000 -0.00323 -0.00320 1.69841 A11 1.89146 0.00002 0.00000 -0.00373 -0.00378 1.88768 A12 0.89679 0.00045 0.00000 0.01264 0.01273 0.90952 A13 1.00189 0.00043 0.00000 0.01189 0.01192 1.01381 A14 1.00189 0.00043 0.00000 0.01189 0.01192 1.01381 A15 0.93024 0.00033 0.00000 0.00917 0.00915 0.93938 A16 2.09066 -0.00002 0.00000 -0.00147 -0.00174 2.08893 A17 2.09427 -0.00018 0.00000 -0.00788 -0.00803 2.08624 A18 1.43997 0.00000 0.00000 0.00322 0.00320 1.44317 A19 2.15915 0.00040 0.00000 0.01430 0.01437 2.17352 A20 2.00765 -0.00017 0.00000 -0.00730 -0.00766 2.00000 A21 2.07458 0.00063 0.00000 0.02303 0.02303 2.09761 A22 1.40755 0.00025 0.00000 0.01138 0.01134 1.41889 A23 2.24138 0.00051 0.00000 0.01839 0.01846 2.25985 A24 1.48385 0.00009 0.00000 0.00513 0.00512 1.48897 A25 1.51232 0.00011 0.00000 0.00898 0.00896 1.52128 A26 0.82066 0.00040 0.00000 0.01172 0.01178 0.83243 A27 0.81126 0.00044 0.00000 0.01093 0.01101 0.82228 A28 0.72384 0.00037 0.00000 0.00925 0.00928 0.73312 A29 2.09428 -0.00018 0.00000 -0.00789 -0.00803 2.08625 A30 2.09065 -0.00002 0.00000 -0.00147 -0.00173 2.08892 A31 1.43999 0.00000 0.00000 0.00320 0.00318 1.44317 A32 2.15913 0.00040 0.00000 0.01428 0.01435 2.17347 A33 2.00765 -0.00017 0.00000 -0.00731 -0.00767 1.99999 A34 2.24139 0.00051 0.00000 0.01840 0.01848 2.25987 A35 1.51228 0.00011 0.00000 0.00899 0.00897 1.52124 A36 1.48390 0.00009 0.00000 0.00513 0.00513 1.48903 A37 1.40763 0.00025 0.00000 0.01140 0.01136 1.41898 A38 2.07461 0.00063 0.00000 0.02305 0.02305 2.09766 A39 0.81127 0.00044 0.00000 0.01093 0.01102 0.82229 A40 0.82066 0.00040 0.00000 0.01172 0.01178 0.83244 A41 0.72384 0.00037 0.00000 0.00924 0.00927 0.73311 A42 0.89679 0.00044 0.00000 0.01272 0.01281 0.90960 A43 1.00188 0.00044 0.00000 0.01236 0.01239 1.01428 A44 1.89887 0.00005 0.00000 0.00111 0.00110 1.89998 A45 1.70160 0.00001 0.00000 -0.00304 -0.00301 1.69859 A46 1.00188 0.00044 0.00000 0.01235 0.01239 1.01427 A47 0.93023 0.00037 0.00000 0.01005 0.01005 0.94027 A48 1.51615 -0.00009 0.00000 -0.00253 -0.00250 1.51365 A49 1.89144 0.00004 0.00000 -0.00313 -0.00316 1.88828 A50 1.89883 0.00005 0.00000 0.00110 0.00109 1.89992 A51 1.70162 0.00001 0.00000 -0.00304 -0.00301 1.69861 A52 1.51610 -0.00009 0.00000 -0.00253 -0.00251 1.51359 A53 1.89143 0.00004 0.00000 -0.00313 -0.00317 1.88827 A54 2.06106 0.00002 0.00000 0.00005 0.00002 2.06108 A55 2.06106 0.00002 0.00000 0.00004 0.00001 2.06107 A56 2.12940 -0.00013 0.00000 -0.00486 -0.00500 2.12440 A57 0.82066 0.00042 0.00000 0.01195 0.01202 0.83267 A58 0.81127 0.00043 0.00000 0.01091 0.01100 0.82226 A59 1.43998 -0.00001 0.00000 0.00306 0.00303 1.44300 A60 2.24140 0.00051 0.00000 0.01839 0.01847 2.25986 A61 0.72384 0.00036 0.00000 0.00916 0.00918 0.73303 A62 2.07456 0.00065 0.00000 0.02376 0.02378 2.09833 A63 1.48386 0.00008 0.00000 0.00481 0.00480 1.48866 A64 2.15916 0.00039 0.00000 0.01410 0.01416 2.17332 A65 1.40753 0.00028 0.00000 0.01225 0.01223 1.41975 A66 1.51233 0.00012 0.00000 0.00904 0.00902 1.52135 A67 2.09067 -0.00009 0.00000 -0.00234 -0.00263 2.08803 A68 2.09427 -0.00017 0.00000 -0.00795 -0.00809 2.08618 A69 2.00765 -0.00012 0.00000 -0.00655 -0.00691 2.00074 A70 0.81127 0.00043 0.00000 0.01092 0.01100 0.82227 A71 0.82066 0.00042 0.00000 0.01195 0.01202 0.83268 A72 1.43999 -0.00001 0.00000 0.00304 0.00301 1.44300 A73 2.24141 0.00051 0.00000 0.01840 0.01848 2.25989 A74 0.72384 0.00036 0.00000 0.00915 0.00918 0.73302 A75 2.15914 0.00039 0.00000 0.01408 0.01414 2.17328 A76 1.51229 0.00012 0.00000 0.00905 0.00903 1.52131 A77 1.40761 0.00028 0.00000 0.01227 0.01225 1.41986 A78 1.48391 0.00008 0.00000 0.00481 0.00480 1.48871 A79 2.07459 0.00065 0.00000 0.02378 0.02380 2.09839 A80 2.09428 -0.00017 0.00000 -0.00796 -0.00809 2.08619 A81 2.09065 -0.00009 0.00000 -0.00234 -0.00263 2.08803 A82 2.00765 -0.00012 0.00000 -0.00657 -0.00692 2.00073 D1 2.92597 -0.00046 0.00000 -0.02006 -0.02004 2.90593 D2 0.25065 0.00048 0.00000 0.02216 0.02211 0.27276 D3 -2.02481 -0.00007 0.00000 0.00057 0.00056 -2.02425 D4 -1.62901 0.00014 0.00000 0.00436 0.00439 -1.62461 D5 -0.48859 -0.00083 0.00000 -0.04049 -0.04045 -0.52904 D6 3.11927 0.00010 0.00000 0.00173 0.00170 3.12097 D7 0.84382 -0.00045 0.00000 -0.01986 -0.01985 0.82397 D8 1.23962 -0.00023 0.00000 -0.01606 -0.01602 1.22360 D9 -1.33243 -0.00038 0.00000 -0.02070 -0.02067 -1.35311 D10 2.27543 0.00056 0.00000 0.02151 0.02147 2.29690 D11 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D12 0.39578 0.00022 0.00000 0.00372 0.00376 0.39954 D13 -1.67425 -0.00054 0.00000 -0.02502 -0.02500 -1.69925 D14 1.93361 0.00040 0.00000 0.01720 0.01715 1.95076 D15 -0.34184 -0.00016 0.00000 -0.00439 -0.00440 -0.34624 D16 0.05396 0.00006 0.00000 -0.00060 -0.00057 0.05339 D17 -0.25068 -0.00048 0.00000 -0.02215 -0.02211 -0.27279 D18 -2.92600 0.00046 0.00000 0.02008 0.02006 -2.90595 D19 2.02480 0.00007 0.00000 -0.00056 -0.00055 2.02424 D20 1.62889 -0.00014 0.00000 -0.00437 -0.00440 1.62449 D21 -3.11931 -0.00010 0.00000 -0.00173 -0.00170 -3.12101 D22 0.48855 0.00083 0.00000 0.04051 0.04047 0.52902 D23 -0.84383 0.00045 0.00000 0.01987 0.01986 -0.82397 D24 -1.23974 0.00023 0.00000 0.01606 0.01601 -1.22373 D25 -2.27551 -0.00056 0.00000 -0.02152 -0.02148 -2.29699 D26 1.33236 0.00038 0.00000 0.02071 0.02068 1.35304 D27 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D28 -0.39593 -0.00022 0.00000 -0.00374 -0.00377 -0.39971 D29 -1.93372 -0.00040 0.00000 -0.01720 -0.01716 -1.95087 D30 1.67415 0.00054 0.00000 0.02503 0.02501 1.69916 D31 0.34176 0.00016 0.00000 0.00439 0.00440 0.34616 D32 -0.05414 -0.00006 0.00000 0.00058 0.00055 -0.05359 D33 2.46605 -0.00005 0.00000 -0.00280 -0.00282 2.46323 D34 1.45086 -0.00014 0.00000 -0.00428 -0.00430 1.44657 D35 -2.14885 -0.00005 0.00000 0.00097 0.00098 -2.14788 D36 1.99405 0.00000 0.00000 0.00241 0.00244 1.99649 D37 -1.66823 0.00001 0.00000 -0.00392 -0.00394 -1.67217 D38 -2.68341 -0.00008 0.00000 -0.00540 -0.00543 -2.68884 D39 0.00005 0.00001 0.00000 -0.00015 -0.00015 -0.00009 D40 -2.14023 0.00006 0.00000 0.00129 0.00131 -2.13892 D41 -2.08192 0.00008 0.00000 0.00054 0.00056 -2.08136 D42 -3.09710 -0.00001 0.00000 -0.00094 -0.00092 -3.09803 D43 -0.41364 0.00007 0.00000 0.00431 0.00436 -0.40928 D44 -2.55392 0.00012 0.00000 0.00575 0.00582 -2.54810 D45 -2.53660 0.00004 0.00000 -0.00033 -0.00030 -2.53691 D46 2.73140 -0.00005 0.00000 -0.00181 -0.00179 2.72961 D47 -0.86832 0.00003 0.00000 0.00344 0.00349 -0.86483 D48 -3.00861 0.00008 0.00000 0.00488 0.00495 -3.00365 D49 -1.45090 0.00014 0.00000 0.00429 0.00430 -1.44660 D50 -2.46608 0.00005 0.00000 0.00282 0.00284 -2.46324 D51 2.14894 0.00005 0.00000 -0.00095 -0.00096 2.14798 D52 -1.99392 0.00000 0.00000 -0.00241 -0.00244 -1.99636 D53 2.68338 0.00008 0.00000 0.00539 0.00542 2.68880 D54 1.66820 -0.00001 0.00000 0.00393 0.00395 1.67216 D55 0.00004 -0.00001 0.00000 0.00016 0.00016 0.00020 D56 2.14036 -0.00006 0.00000 -0.00130 -0.00132 2.13904 D57 3.09697 0.00001 0.00000 0.00092 0.00090 3.09787 D58 2.08180 -0.00008 0.00000 -0.00054 -0.00057 2.08123 D59 0.41364 -0.00007 0.00000 -0.00431 -0.00436 0.40927 D60 2.55396 -0.00013 0.00000 -0.00578 -0.00584 2.54811 D61 -2.73154 0.00005 0.00000 0.00179 0.00177 -2.72977 D62 2.53647 -0.00004 0.00000 0.00033 0.00030 2.53678 D63 0.86831 -0.00003 0.00000 -0.00344 -0.00349 0.86482 D64 3.00863 -0.00008 0.00000 -0.00490 -0.00497 3.00366 D65 -0.41364 0.00007 0.00000 0.00448 0.00453 -0.40911 D66 -0.86833 0.00003 0.00000 0.00378 0.00383 -0.86450 D67 -2.14887 -0.00005 0.00000 0.00119 0.00120 -2.14767 D68 0.00004 -0.00001 0.00000 0.00016 0.00016 0.00020 D69 -2.55392 0.00013 0.00000 0.00569 0.00576 -2.54816 D70 -3.00860 0.00009 0.00000 0.00499 0.00506 -3.00354 D71 1.99404 0.00001 0.00000 0.00240 0.00244 1.99648 D72 -2.14023 0.00005 0.00000 0.00137 0.00139 -2.13884 D73 -2.08192 0.00009 0.00000 0.00088 0.00090 -2.08102 D74 -2.53660 0.00006 0.00000 0.00018 0.00020 -2.53640 D75 2.46604 -0.00003 0.00000 -0.00241 -0.00242 2.46362 D76 -1.66823 0.00002 0.00000 -0.00344 -0.00347 -1.67170 D77 -3.09710 -0.00001 0.00000 -0.00085 -0.00083 -3.09794 D78 2.73140 -0.00004 0.00000 -0.00156 -0.00153 2.72986 D79 1.45086 -0.00013 0.00000 -0.00414 -0.00416 1.44670 D80 -2.68342 -0.00009 0.00000 -0.00518 -0.00521 -2.68862 D81 2.01769 0.00007 0.00000 -0.00022 -0.00016 2.01753 D82 0.94778 -0.00034 0.00000 -0.01109 -0.01127 0.93651 D83 0.41364 -0.00007 0.00000 -0.00449 -0.00454 0.40910 D84 0.86832 -0.00003 0.00000 -0.00378 -0.00383 0.86449 D85 2.14896 0.00005 0.00000 -0.00118 -0.00119 2.14777 D86 0.00005 0.00001 0.00000 -0.00015 -0.00015 -0.00009 D87 2.55395 -0.00013 0.00000 -0.00572 -0.00579 2.54817 D88 3.00863 -0.00009 0.00000 -0.00501 -0.00508 3.00355 D89 -1.99391 -0.00001 0.00000 -0.00240 -0.00244 -1.99635 D90 2.14036 -0.00005 0.00000 -0.00138 -0.00140 2.13897 D91 3.09697 0.00001 0.00000 0.00083 0.00081 3.09778 D92 -2.73154 0.00004 0.00000 0.00154 0.00152 -2.73002 D93 -1.45090 0.00013 0.00000 0.00415 0.00416 -1.44673 D94 2.68338 0.00009 0.00000 0.00517 0.00520 2.68858 D95 2.08180 -0.00009 0.00000 -0.00088 -0.00091 2.08089 D96 2.53647 -0.00006 0.00000 -0.00017 -0.00020 2.53627 D97 -2.46607 0.00003 0.00000 0.00243 0.00244 -2.46363 D98 1.66821 -0.00002 0.00000 0.00346 0.00348 1.67169 D99 -2.01780 -0.00007 0.00000 0.00023 0.00017 -2.01763 D100 -0.94768 0.00034 0.00000 0.01109 0.01127 -0.93641 D101 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D102 0.39577 0.00020 0.00000 0.00389 0.00392 0.39969 D103 -1.33242 -0.00038 0.00000 -0.02094 -0.02090 -1.35332 D104 2.27545 0.00055 0.00000 0.02154 0.02150 2.29695 D105 -0.34184 -0.00015 0.00000 -0.00409 -0.00409 -0.34594 D106 0.05395 0.00005 0.00000 -0.00028 -0.00025 0.05370 D107 -1.67424 -0.00053 0.00000 -0.02510 -0.02507 -1.69930 D108 1.93363 0.00040 0.00000 0.01738 0.01733 1.95096 D109 -2.02483 -0.00008 0.00000 0.00073 0.00073 -2.02410 D110 -1.62903 0.00013 0.00000 0.00455 0.00457 -1.62446 D111 2.92596 -0.00045 0.00000 -0.02028 -0.02025 2.90572 D112 0.25064 0.00048 0.00000 0.02220 0.02215 0.27280 D113 0.84380 -0.00045 0.00000 -0.01938 -0.01937 0.82443 D114 1.23960 -0.00024 0.00000 -0.01557 -0.01553 1.22407 D115 -0.48859 -0.00083 0.00000 -0.04039 -0.04035 -0.52893 D116 3.11928 0.00011 0.00000 0.00208 0.00205 3.12133 D117 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00010 D118 -0.39593 -0.00020 0.00000 -0.00390 -0.00393 -0.39986 D119 -2.27552 -0.00055 0.00000 -0.02154 -0.02151 -2.29703 D120 1.33235 0.00038 0.00000 0.02095 0.02091 1.35326 D121 0.34177 0.00015 0.00000 0.00409 0.00409 0.34586 D122 -0.05414 -0.00005 0.00000 0.00026 0.00024 -0.05390 D123 -1.93373 -0.00040 0.00000 -0.01738 -0.01734 -1.95107 D124 1.67414 0.00053 0.00000 0.02511 0.02508 1.69922 D125 2.02482 0.00008 0.00000 -0.00073 -0.00072 2.02410 D126 1.62892 -0.00013 0.00000 -0.00455 -0.00457 1.62434 D127 -0.25068 -0.00048 0.00000 -0.02219 -0.02215 -0.27283 D128 -2.92600 0.00045 0.00000 0.02030 0.02027 -2.90573 D129 -0.84381 0.00045 0.00000 0.01939 0.01938 -0.82443 D130 -1.23972 0.00024 0.00000 0.01556 0.01553 -1.22419 D131 -3.11931 -0.00011 0.00000 -0.00208 -0.00205 -3.12136 D132 0.48856 0.00083 0.00000 0.04041 0.04037 0.52892 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.050892 0.001800 NO RMS Displacement 0.008533 0.001200 NO Predicted change in Energy=-2.043526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426114 -0.000002 0.303990 2 1 0 1.791164 -0.000037 1.315438 3 6 0 1.043510 1.207728 -0.250050 4 1 0 0.884174 1.280049 -1.308974 5 1 0 1.344984 2.125481 0.220477 6 6 0 1.043497 -1.207725 -0.250129 7 1 0 1.344995 -2.125514 0.220325 8 1 0 0.884145 -1.279979 -1.309059 9 6 0 -1.425760 0.000003 -0.304144 10 1 0 -1.790646 -0.000031 -1.315718 11 6 0 -1.043415 1.207743 0.250065 12 1 0 -0.884698 1.279124 1.309164 13 1 0 -1.344972 2.125439 -0.220460 14 6 0 -1.043411 -1.207734 0.250144 15 1 0 -1.344997 -2.125464 -0.220310 16 1 0 -0.884685 -1.279048 1.309250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 C 1.382736 2.113868 0.000000 4 H 2.129291 3.057579 1.073284 0.000000 5 H 2.128669 2.432251 1.074501 1.807296 0.000000 6 C 1.382765 2.113886 2.415453 2.708423 3.379737 7 H 2.128705 2.432281 3.379741 3.761512 4.250995 8 H 2.129318 3.057600 2.708428 2.560028 3.761516 9 C 2.915993 3.601617 2.749331 2.825597 3.531276 10 H 3.601528 4.444361 3.259873 2.965352 4.087771 11 C 2.749569 3.260152 2.146013 2.480208 2.558822 12 H 2.826020 2.965894 2.480773 3.159676 2.621649 13 H 3.531496 4.088029 2.558890 2.620809 2.725856 14 C 2.749558 3.260091 3.231081 3.512192 4.100686 15 H 3.531506 4.087965 4.100734 4.213301 5.049834 16 H 2.826003 2.965817 3.511894 4.066071 4.212797 6 7 8 9 10 6 C 0.000000 7 H 1.074507 0.000000 8 H 1.073287 1.807298 0.000000 9 C 2.749319 3.531285 2.825574 0.000000 10 H 3.259812 4.087707 2.965269 1.075372 0.000000 11 C 3.231081 4.100731 3.512138 1.382741 2.113941 12 H 3.511944 4.212916 4.066067 2.128769 3.057284 13 H 4.100688 5.049833 4.213179 2.128616 2.432249 14 C 2.146033 2.558846 2.480283 1.382770 2.113960 15 H 2.558913 2.725842 2.620934 2.128652 2.432280 16 H 2.480853 2.621781 3.159794 2.128795 3.057303 11 12 13 14 15 11 C 0.000000 12 H 1.073302 0.000000 13 H 1.074475 1.807720 0.000000 14 C 2.415477 2.707614 3.379711 0.000000 15 H 3.379715 3.760636 4.250902 1.074481 0.000000 16 H 2.707618 2.558171 3.760639 1.073306 1.807722 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 -1.427203 0.000005 0.298570 2 1 0 -1.796102 0.000040 1.308620 3 6 0 -1.042493 -1.207725 -0.254009 4 1 0 -0.879125 -1.280047 -1.312318 5 1 0 -1.345757 -2.125478 0.215366 6 6 0 -1.042479 1.207727 -0.254088 7 1 0 -1.345765 2.125517 0.215214 8 1 0 -0.879095 1.279981 -1.312403 9 6 0 1.426966 -0.000001 -0.298698 10 1 0 1.795703 0.000032 -1.308875 11 6 0 1.042513 -1.207741 0.254051 12 1 0 0.879763 -1.279122 1.312537 13 1 0 1.345859 -2.125437 -0.215323 14 6 0 1.042509 1.207735 0.254129 15 1 0 1.345885 2.125465 -0.215172 16 1 0 0.879750 1.279049 1.312623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5680560 3.7774904 2.3748414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9805734849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401127 trying DSYEV. SCF Done: E(RHF) = -231.617174458 A.U. after 11 cycles Convg = 0.7379D-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 0.000743894 -0.000016981 -0.000544984 2 1 0.000130926 -0.000000281 0.000457913 3 6 -0.007864086 0.000382775 0.002208711 4 1 -0.000362507 -0.000283661 0.000057008 5 1 -0.000411160 0.000392921 0.000135862 6 6 -0.007868992 -0.000371694 0.002222832 7 1 -0.000411413 -0.000387975 0.000135299 8 1 -0.000363558 0.000284871 0.000059878 9 6 -0.000814031 -0.000017063 0.000411935 10 1 -0.000104346 -0.000000308 -0.000427590 11 6 0.007836476 0.000229040 -0.002174058 12 1 0.000399610 -0.000176326 -0.000077493 13 1 0.000423444 0.000420963 -0.000098651 14 6 0.007840912 -0.000217668 -0.002188289 15 1 0.000423753 -0.000415987 -0.000097977 16 1 0.000401078 0.000177374 -0.000080396 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868992 RMS 0.002374842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001759720 RMS 0.000363660 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 --- -0.02321 0.00547 0.01776 0.01871 0.02060 Eigenvalues --- 0.02490 0.03323 0.03787 0.03819 0.03954 Eigenvalues --- 0.04165 0.04201 0.04438 0.04931 0.04940 Eigenvalues --- 0.04965 0.05135 0.05666 0.05907 0.06191 Eigenvalues --- 0.06619 0.06643 0.06731 0.09514 0.09956 Eigenvalues --- 0.10321 0.10422 0.12443 0.25165 0.25356 Eigenvalues --- 0.25480 0.26578 0.27532 0.28022 0.28546 Eigenvalues --- 0.28651 0.32057 0.32615 0.32942 0.33399 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R16 R21 1 0.31227 -0.31219 0.23744 -0.23733 0.23657 R13 R25 R15 R22 R12 1 -0.23646 0.16363 -0.16350 0.16084 -0.16070 RFO step: Lambda0=6.369324165D-11 Lambda=-3.02128969D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857797 RMS(Int)= 0.00010127 Iteration 2 RMS(Cart)= 0.00007269 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00048 0.00000 0.00071 0.00071 2.03275 R2 2.61299 0.00078 0.00000 0.00469 0.00457 2.61757 R3 2.61305 0.00077 0.00000 0.00468 0.00456 2.61761 R4 5.19593 -0.00072 0.00000 -0.06490 -0.06487 5.13106 R5 5.34040 -0.00041 0.00000 -0.03756 -0.03752 5.30289 R6 5.19591 -0.00073 0.00000 -0.06488 -0.06485 5.13106 R7 5.34037 -0.00041 0.00000 -0.03752 -0.03748 5.30289 R8 2.02821 0.00032 0.00000 0.00140 0.00135 2.02956 R9 2.03051 0.00068 0.00000 0.00143 0.00136 2.03187 R10 5.19548 -0.00072 0.00000 -0.06524 -0.06522 5.13027 R11 4.05538 -0.00176 0.00000 -0.10062 -0.10066 3.95472 R12 4.68798 -0.00098 0.00000 -0.06420 -0.06417 4.62381 R13 4.83560 -0.00109 0.00000 -0.07494 -0.07491 4.76069 R14 5.33960 -0.00043 0.00000 -0.03870 -0.03865 5.30096 R15 4.68691 -0.00099 0.00000 -0.06499 -0.06497 4.62194 R16 4.83547 -0.00109 0.00000 -0.07478 -0.07476 4.76071 R17 2.03052 0.00068 0.00000 0.00142 0.00135 2.03187 R18 2.02822 0.00032 0.00000 0.00140 0.00135 2.02957 R19 5.19546 -0.00073 0.00000 -0.06521 -0.06519 5.13027 R20 4.05542 -0.00176 0.00000 -0.10056 -0.10060 3.95481 R21 4.83565 -0.00109 0.00000 -0.07488 -0.07485 4.76080 R22 4.68813 -0.00098 0.00000 -0.06414 -0.06411 4.62403 R23 4.83552 -0.00109 0.00000 -0.07472 -0.07470 4.76082 R24 5.33956 -0.00043 0.00000 -0.03866 -0.03861 5.30095 R25 4.68706 -0.00099 0.00000 -0.06493 -0.06491 4.62215 R26 2.03216 0.00044 0.00000 0.00067 0.00067 2.03283 R27 2.61300 0.00079 0.00000 0.00469 0.00458 2.61758 R28 2.61306 0.00078 0.00000 0.00468 0.00457 2.61763 R29 2.02825 0.00033 0.00000 0.00138 0.00135 2.02959 R30 2.03046 0.00069 0.00000 0.00143 0.00135 2.03182 R31 2.03047 0.00068 0.00000 0.00142 0.00135 2.03182 R32 2.02825 0.00034 0.00000 0.00138 0.00135 2.02960 A1 2.06105 0.00000 0.00000 -0.00058 -0.00060 2.06045 A2 2.06104 0.00000 0.00000 -0.00060 -0.00062 2.06042 A3 1.90008 0.00005 0.00000 0.00169 0.00168 1.90177 A4 1.51381 -0.00005 0.00000 -0.00194 -0.00193 1.51188 A5 1.90003 0.00005 0.00000 0.00168 0.00167 1.90170 A6 1.51375 -0.00005 0.00000 -0.00195 -0.00194 1.51182 A7 2.12438 -0.00009 0.00000 -0.00467 -0.00487 2.11950 A8 1.69843 0.00000 0.00000 -0.00408 -0.00405 1.69438 A9 1.88766 -0.00002 0.00000 -0.00516 -0.00521 1.88246 A10 1.69841 0.00000 0.00000 -0.00406 -0.00404 1.69437 A11 1.88768 -0.00002 0.00000 -0.00515 -0.00519 1.88249 A12 0.90952 0.00040 0.00000 0.01265 0.01272 0.92224 A13 1.01381 0.00036 0.00000 0.01168 0.01170 1.02551 A14 1.01381 0.00036 0.00000 0.01168 0.01171 1.02551 A15 0.93938 0.00027 0.00000 0.00861 0.00860 0.94798 A16 2.08893 -0.00020 0.00000 -0.00496 -0.00515 2.08377 A17 2.08624 -0.00005 0.00000 -0.00541 -0.00557 2.08067 A18 1.44317 0.00000 0.00000 0.00407 0.00404 1.44721 A19 2.17352 0.00040 0.00000 0.01630 0.01640 2.18992 A20 2.00000 0.00001 0.00000 -0.00597 -0.00625 1.99374 A21 2.09761 0.00043 0.00000 0.02031 0.02037 2.11798 A22 1.41889 0.00015 0.00000 0.00921 0.00916 1.42805 A23 2.25985 0.00031 0.00000 0.01671 0.01678 2.27663 A24 1.48897 0.00002 0.00000 0.00475 0.00472 1.49369 A25 1.52128 -0.00008 0.00000 0.00572 0.00568 1.52696 A26 0.83243 0.00032 0.00000 0.01154 0.01161 0.84404 A27 0.82228 0.00042 0.00000 0.01186 0.01196 0.83423 A28 0.73312 0.00036 0.00000 0.01038 0.01044 0.74356 A29 2.08625 -0.00005 0.00000 -0.00542 -0.00558 2.08067 A30 2.08892 -0.00020 0.00000 -0.00497 -0.00516 2.08376 A31 1.44317 0.00000 0.00000 0.00406 0.00404 1.44720 A32 2.17347 0.00040 0.00000 0.01629 0.01638 2.18986 A33 1.99999 0.00001 0.00000 -0.00597 -0.00625 1.99374 A34 2.25987 0.00031 0.00000 0.01672 0.01679 2.27666 A35 1.52124 -0.00008 0.00000 0.00574 0.00570 1.52694 A36 1.48903 0.00002 0.00000 0.00476 0.00473 1.49376 A37 1.41898 0.00014 0.00000 0.00922 0.00917 1.42816 A38 2.09766 0.00043 0.00000 0.02032 0.02037 2.11803 A39 0.82229 0.00042 0.00000 0.01185 0.01194 0.83423 A40 0.83244 0.00032 0.00000 0.01153 0.01160 0.84404 A41 0.73311 0.00036 0.00000 0.01036 0.01043 0.74353 A42 0.90960 0.00040 0.00000 0.01276 0.01283 0.92243 A43 1.01428 0.00036 0.00000 0.01197 0.01200 1.02628 A44 1.89998 0.00005 0.00000 0.00153 0.00153 1.90151 A45 1.69859 0.00000 0.00000 -0.00393 -0.00390 1.69469 A46 1.01427 0.00036 0.00000 0.01197 0.01200 1.02628 A47 0.94027 0.00026 0.00000 0.00905 0.00905 0.94933 A48 1.51365 -0.00005 0.00000 -0.00218 -0.00216 1.51148 A49 1.88828 -0.00003 0.00000 -0.00476 -0.00479 1.88349 A50 1.89992 0.00005 0.00000 0.00152 0.00152 1.90144 A51 1.69861 0.00000 0.00000 -0.00394 -0.00391 1.69470 A52 1.51359 -0.00005 0.00000 -0.00218 -0.00217 1.51142 A53 1.88827 -0.00003 0.00000 -0.00478 -0.00481 1.88346 A54 2.06108 0.00000 0.00000 -0.00046 -0.00049 2.06059 A55 2.06107 0.00000 0.00000 -0.00048 -0.00051 2.06056 A56 2.12440 -0.00010 0.00000 -0.00485 -0.00503 2.11937 A57 0.83267 0.00031 0.00000 0.01158 0.01166 0.84434 A58 0.82226 0.00042 0.00000 0.01182 0.01191 0.83417 A59 1.44300 0.00000 0.00000 0.00394 0.00392 1.44692 A60 2.25986 0.00031 0.00000 0.01656 0.01663 2.27649 A61 0.73303 0.00036 0.00000 0.01042 0.01048 0.74351 A62 2.09833 0.00043 0.00000 0.02088 0.02095 2.11929 A63 1.48866 0.00002 0.00000 0.00455 0.00451 1.49317 A64 2.17332 0.00040 0.00000 0.01611 0.01620 2.18953 A65 1.41975 0.00014 0.00000 0.00970 0.00967 1.42942 A66 1.52135 -0.00008 0.00000 0.00565 0.00561 1.52696 A67 2.08803 -0.00018 0.00000 -0.00506 -0.00528 2.08275 A68 2.08618 -0.00004 0.00000 -0.00544 -0.00559 2.08060 A69 2.00074 -0.00001 0.00000 -0.00595 -0.00622 1.99452 A70 0.82227 0.00041 0.00000 0.01180 0.01190 0.83417 A71 0.83268 0.00031 0.00000 0.01157 0.01165 0.84433 A72 1.44300 0.00000 0.00000 0.00394 0.00391 1.44691 A73 2.25989 0.00031 0.00000 0.01656 0.01663 2.27652 A74 0.73302 0.00036 0.00000 0.01040 0.01047 0.74348 A75 2.17328 0.00040 0.00000 0.01610 0.01619 2.18946 A76 1.52131 -0.00008 0.00000 0.00566 0.00563 1.52694 A77 1.41986 0.00014 0.00000 0.00971 0.00968 1.42954 A78 1.48871 0.00002 0.00000 0.00456 0.00453 1.49324 A79 2.09839 0.00043 0.00000 0.02089 0.02096 2.11935 A80 2.08619 -0.00004 0.00000 -0.00544 -0.00559 2.08060 A81 2.08803 -0.00018 0.00000 -0.00507 -0.00529 2.08274 A82 2.00073 -0.00001 0.00000 -0.00595 -0.00622 1.99451 D1 2.90593 -0.00021 0.00000 -0.01587 -0.01583 2.89011 D2 0.27276 0.00029 0.00000 0.02158 0.02155 0.29431 D3 -2.02425 -0.00007 0.00000 0.00076 0.00075 -2.02349 D4 -1.62461 0.00012 0.00000 0.00458 0.00459 -1.62002 D5 -0.52904 -0.00059 0.00000 -0.03878 -0.03870 -0.56774 D6 3.12097 -0.00008 0.00000 -0.00133 -0.00132 3.11965 D7 0.82397 -0.00044 0.00000 -0.02214 -0.02212 0.80185 D8 1.22360 -0.00026 0.00000 -0.01833 -0.01829 1.20531 D9 -1.35311 -0.00015 0.00000 -0.01676 -0.01671 -1.36982 D10 2.29690 0.00036 0.00000 0.02069 0.02067 2.31758 D11 -0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00023 D12 0.39954 0.00018 0.00000 0.00369 0.00371 0.40324 D13 -1.69925 -0.00028 0.00000 -0.02139 -0.02134 -1.72059 D14 1.95076 0.00022 0.00000 0.01606 0.01604 1.96680 D15 -0.34624 -0.00013 0.00000 -0.00475 -0.00476 -0.35100 D16 0.05339 0.00005 0.00000 -0.00094 -0.00093 0.05246 D17 -0.27279 -0.00029 0.00000 -0.02157 -0.02155 -0.29434 D18 -2.90595 0.00021 0.00000 0.01589 0.01584 -2.89011 D19 2.02424 0.00006 0.00000 -0.00076 -0.00075 2.02350 D20 1.62449 -0.00012 0.00000 -0.00457 -0.00457 1.61992 D21 -3.12101 0.00008 0.00000 0.00133 0.00133 -3.11968 D22 0.52902 0.00059 0.00000 0.03879 0.03871 0.56773 D23 -0.82397 0.00044 0.00000 0.02215 0.02213 -0.80185 D24 -1.22373 0.00026 0.00000 0.01834 0.01830 -1.20543 D25 -2.29699 -0.00036 0.00000 -0.02069 -0.02068 -2.31767 D26 1.35304 0.00015 0.00000 0.01677 0.01671 1.36975 D27 0.00005 0.00000 0.00000 0.00012 0.00012 0.00017 D28 -0.39971 -0.00018 0.00000 -0.00368 -0.00370 -0.40341 D29 -1.95087 -0.00022 0.00000 -0.01607 -0.01604 -1.96691 D30 1.69916 0.00028 0.00000 0.02139 0.02135 1.72051 D31 0.34616 0.00013 0.00000 0.00475 0.00476 0.35092 D32 -0.05359 -0.00005 0.00000 0.00094 0.00093 -0.05266 D33 2.46323 0.00001 0.00000 -0.00138 -0.00139 2.46184 D34 1.44657 -0.00014 0.00000 -0.00452 -0.00456 1.44200 D35 -2.14788 -0.00002 0.00000 0.00179 0.00181 -2.14607 D36 1.99649 -0.00008 0.00000 -0.00059 -0.00059 1.99590 D37 -1.67217 0.00003 0.00000 -0.00342 -0.00344 -1.67561 D38 -2.68884 -0.00012 0.00000 -0.00656 -0.00661 -2.69545 D39 -0.00009 0.00000 0.00000 -0.00024 -0.00024 -0.00034 D40 -2.13892 -0.00006 0.00000 -0.00263 -0.00264 -2.14155 D41 -2.08136 0.00013 0.00000 0.00226 0.00229 -2.07907 D42 -3.09803 -0.00002 0.00000 -0.00088 -0.00088 -3.09891 D43 -0.40928 0.00010 0.00000 0.00543 0.00549 -0.40379 D44 -2.54810 0.00003 0.00000 0.00305 0.00309 -2.54501 D45 -2.53691 0.00011 0.00000 0.00114 0.00116 -2.53574 D46 2.72961 -0.00004 0.00000 -0.00200 -0.00201 2.72760 D47 -0.86483 0.00008 0.00000 0.00431 0.00436 -0.86047 D48 -3.00365 0.00001 0.00000 0.00193 0.00197 -3.00168 D49 -1.44660 0.00014 0.00000 0.00453 0.00458 -1.44203 D50 -2.46324 -0.00002 0.00000 0.00140 0.00141 -2.46183 D51 2.14798 0.00002 0.00000 -0.00178 -0.00179 2.14619 D52 -1.99636 0.00008 0.00000 0.00060 0.00059 -1.99577 D53 2.68880 0.00012 0.00000 0.00656 0.00662 2.69541 D54 1.67216 -0.00003 0.00000 0.00342 0.00345 1.67561 D55 0.00020 0.00000 0.00000 0.00025 0.00025 0.00045 D56 2.13904 0.00006 0.00000 0.00263 0.00263 2.14167 D57 3.09787 0.00002 0.00000 0.00088 0.00088 3.09875 D58 2.08123 -0.00013 0.00000 -0.00226 -0.00228 2.07895 D59 0.40927 -0.00010 0.00000 -0.00543 -0.00549 0.40379 D60 2.54811 -0.00003 0.00000 -0.00306 -0.00310 2.54501 D61 -2.72977 0.00004 0.00000 0.00200 0.00201 -2.72776 D62 2.53678 -0.00011 0.00000 -0.00114 -0.00116 2.53562 D63 0.86482 -0.00008 0.00000 -0.00431 -0.00436 0.86046 D64 3.00366 -0.00001 0.00000 -0.00194 -0.00197 3.00168 D65 -0.40911 0.00010 0.00000 0.00572 0.00577 -0.40334 D66 -0.86450 0.00008 0.00000 0.00463 0.00468 -0.85982 D67 -2.14767 -0.00002 0.00000 0.00214 0.00216 -2.14551 D68 0.00020 0.00000 0.00000 0.00025 0.00025 0.00045 D69 -2.54816 0.00004 0.00000 0.00313 0.00318 -2.54498 D70 -3.00354 0.00002 0.00000 0.00204 0.00208 -3.00146 D71 1.99648 -0.00007 0.00000 -0.00045 -0.00044 1.99604 D72 -2.13884 -0.00005 0.00000 -0.00234 -0.00235 -2.14119 D73 -2.08102 0.00013 0.00000 0.00238 0.00241 -2.07861 D74 -2.53640 0.00011 0.00000 0.00129 0.00131 -2.53509 D75 2.46362 0.00001 0.00000 -0.00120 -0.00121 2.46241 D76 -1.67170 0.00003 0.00000 -0.00309 -0.00312 -1.67482 D77 -3.09794 -0.00002 0.00000 -0.00070 -0.00071 -3.09864 D78 2.72986 -0.00004 0.00000 -0.00179 -0.00180 2.72806 D79 1.44670 -0.00013 0.00000 -0.00428 -0.00432 1.44237 D80 -2.68862 -0.00011 0.00000 -0.00618 -0.00623 -2.69486 D81 2.01753 0.00014 0.00000 0.00185 0.00190 2.01943 D82 0.93651 -0.00036 0.00000 -0.01233 -0.01248 0.92403 D83 0.40910 -0.00010 0.00000 -0.00572 -0.00577 0.40333 D84 0.86449 -0.00008 0.00000 -0.00463 -0.00468 0.85981 D85 2.14777 0.00002 0.00000 -0.00213 -0.00214 2.14563 D86 -0.00009 0.00000 0.00000 -0.00024 -0.00024 -0.00034 D87 2.54817 -0.00004 0.00000 -0.00314 -0.00318 2.54498 D88 3.00355 -0.00002 0.00000 -0.00205 -0.00209 3.00146 D89 -1.99635 0.00007 0.00000 0.00045 0.00045 -1.99590 D90 2.13897 0.00006 0.00000 0.00233 0.00235 2.14131 D91 3.09778 0.00002 0.00000 0.00070 0.00071 3.09849 D92 -2.73002 0.00004 0.00000 0.00179 0.00180 -2.72822 D93 -1.44673 0.00013 0.00000 0.00430 0.00434 -1.44240 D94 2.68858 0.00012 0.00000 0.00618 0.00624 2.69482 D95 2.08089 -0.00013 0.00000 -0.00237 -0.00240 2.07849 D96 2.53627 -0.00011 0.00000 -0.00128 -0.00131 2.53497 D97 -2.46363 -0.00001 0.00000 0.00122 0.00123 -2.46240 D98 1.67169 -0.00003 0.00000 0.00310 0.00313 1.67482 D99 -2.01763 -0.00014 0.00000 -0.00185 -0.00189 -2.01952 D100 -0.93641 0.00036 0.00000 0.01232 0.01247 -0.92394 D101 0.00005 0.00000 0.00000 0.00012 0.00012 0.00017 D102 0.39969 0.00018 0.00000 0.00396 0.00398 0.40366 D103 -1.35332 -0.00015 0.00000 -0.01695 -0.01689 -1.37021 D104 2.29695 0.00036 0.00000 0.02067 0.02065 2.31760 D105 -0.34594 -0.00013 0.00000 -0.00446 -0.00447 -0.35041 D106 0.05370 0.00004 0.00000 -0.00063 -0.00062 0.05308 D107 -1.69930 -0.00028 0.00000 -0.02154 -0.02149 -1.72079 D108 1.95096 0.00022 0.00000 0.01608 0.01605 1.96701 D109 -2.02410 -0.00006 0.00000 0.00106 0.00105 -2.02305 D110 -1.62446 0.00012 0.00000 0.00490 0.00490 -1.61956 D111 2.90572 -0.00021 0.00000 -0.01601 -0.01596 2.88976 D112 0.27280 0.00029 0.00000 0.02161 0.02158 0.29438 D113 0.82443 -0.00044 0.00000 -0.02158 -0.02156 0.80287 D114 1.22407 -0.00026 0.00000 -0.01774 -0.01771 1.20636 D115 -0.52893 -0.00059 0.00000 -0.03865 -0.03858 -0.56751 D116 3.12133 -0.00009 0.00000 -0.00104 -0.00103 3.12029 D117 -0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00023 D118 -0.39986 -0.00018 0.00000 -0.00396 -0.00397 -0.40383 D119 -2.29703 -0.00036 0.00000 -0.02067 -0.02066 -2.31768 D120 1.35326 0.00015 0.00000 0.01695 0.01689 1.37015 D121 0.34586 0.00013 0.00000 0.00446 0.00447 0.35033 D122 -0.05390 -0.00004 0.00000 0.00063 0.00063 -0.05327 D123 -1.95107 -0.00022 0.00000 -0.01608 -0.01606 -1.96712 D124 1.69922 0.00029 0.00000 0.02154 0.02149 1.72071 D125 2.02410 0.00006 0.00000 -0.00105 -0.00105 2.02305 D126 1.62434 -0.00012 0.00000 -0.00489 -0.00489 1.61945 D127 -0.27283 -0.00030 0.00000 -0.02160 -0.02157 -0.29440 D128 -2.90573 0.00021 0.00000 0.01602 0.01597 -2.88975 D129 -0.82443 0.00044 0.00000 0.02159 0.02157 -0.80287 D130 -1.22419 0.00026 0.00000 0.01775 0.01772 -1.20647 D131 -3.12136 0.00008 0.00000 0.00104 0.00104 -3.12033 D132 0.52892 0.00059 0.00000 0.03866 0.03859 0.56751 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.049610 0.001800 NO RMS Displacement 0.008575 0.001200 NO Predicted change in Energy=-1.376786D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413769 -0.000003 0.304031 2 1 0 1.779756 -0.000047 1.315541 3 6 0 1.017272 1.208192 -0.245253 4 1 0 0.871652 1.282097 -1.306763 5 1 0 1.329311 2.124787 0.222273 6 6 0 1.017274 -1.208189 -0.245331 7 1 0 1.329345 -2.124812 0.222122 8 1 0 0.871650 -1.282024 -1.306850 9 6 0 -1.413166 0.000002 -0.304426 10 1 0 -1.778692 -0.000040 -1.316147 11 6 0 -1.017163 1.208158 0.245324 12 1 0 -0.872666 1.280886 1.307086 13 1 0 -1.329222 2.124734 -0.222161 14 6 0 -1.017174 -1.208148 0.245402 15 1 0 -1.329270 -2.124752 -0.222012 16 1 0 -0.872678 -1.280808 1.307173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075685 0.000000 3 C 1.385156 2.115963 0.000000 4 H 2.128927 3.056963 1.073998 0.000000 5 H 2.128038 2.431677 1.075218 1.804863 0.000000 6 C 1.385179 2.115965 2.416381 2.710972 3.380051 7 H 2.128063 2.431680 3.380051 3.762181 4.249599 8 H 2.128946 3.056969 2.710972 2.564121 3.762184 9 C 2.891675 3.580369 2.714821 2.805146 3.509031 10 H 3.580053 4.425871 3.228630 2.944195 4.067100 11 C 2.715240 3.229223 2.092747 2.445826 2.519261 12 H 2.806168 2.945539 2.446815 3.142428 2.595705 13 H 3.509328 4.067551 2.519249 2.594272 2.695425 14 C 2.715241 3.229168 3.196625 3.489728 4.076147 15 H 3.509351 4.067491 4.076188 4.198495 5.032297 16 H 2.806171 2.945476 3.489563 4.055099 4.198075 6 7 8 9 10 6 C 0.000000 7 H 1.075220 0.000000 8 H 1.074002 1.804863 0.000000 9 C 2.714822 3.509053 2.805144 0.000000 10 H 3.228575 4.067041 2.944127 1.075727 0.000000 11 C 3.196624 4.076190 3.489679 1.385165 2.116095 12 H 3.489608 4.198188 4.055096 2.128326 3.056633 13 H 4.076145 5.032297 4.198380 2.127981 2.431768 14 C 2.092796 2.519318 2.445935 1.385188 2.116098 15 H 2.519306 2.695457 2.594439 2.128006 2.431771 16 H 2.446929 2.595879 3.142578 2.128344 3.056637 11 12 13 14 15 11 C 0.000000 12 H 1.074014 0.000000 13 H 1.075191 1.805303 0.000000 14 C 2.416306 2.709861 3.379955 0.000000 15 H 3.379955 3.760983 4.249486 1.075193 0.000000 16 H 2.709861 2.561693 3.760985 1.074018 1.805304 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 1.416388 -0.000005 0.291186 2 1 0 1.791562 -0.000050 1.299324 3 6 0 1.014911 1.208189 -0.254468 4 1 0 0.859641 1.282095 -1.314611 5 1 0 1.331190 2.124784 0.210199 6 6 0 1.014912 -1.208191 -0.254546 7 1 0 1.331222 -2.124815 0.210048 8 1 0 0.859637 -1.282027 -1.314697 9 6 0 -1.415965 0.000001 -0.291530 10 1 0 -1.790679 -0.000042 -1.299884 11 6 0 -1.014976 1.208156 0.254594 12 1 0 -0.860827 1.280884 1.314998 13 1 0 -1.331275 2.124733 -0.210032 14 6 0 -1.014988 -1.208150 0.254673 15 1 0 -1.331324 -2.124753 -0.209882 16 1 0 -0.860840 -1.280809 1.315085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5707340 3.8913424 2.4172372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1598143174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618526084 A.U. after 12 cycles Convg = 0.5407D-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 0.001493888 -0.000018169 -0.000050936 2 1 0.000116426 0.000001352 0.000185794 3 6 -0.004649661 0.000028957 0.001300935 4 1 -0.000444922 -0.000258273 0.000283460 5 1 -0.000633937 0.000256904 0.000162595 6 6 -0.004648945 -0.000014777 0.001311859 7 1 -0.000634864 -0.000254756 0.000163511 8 1 -0.000449009 0.000258748 0.000286945 9 6 -0.001586714 -0.000018189 -0.000021355 10 1 -0.000086385 0.000001317 -0.000169759 11 6 0.004598057 -0.000138087 -0.001290537 12 1 0.000511405 -0.000143818 -0.000304259 13 1 0.000650449 0.000288041 -0.000124042 14 6 0.004596941 0.000152499 -0.001301608 15 1 0.000651404 -0.000285897 -0.000124839 16 1 0.000515867 0.000144149 -0.000307763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004649661 RMS 0.001448018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001013143 RMS 0.000226956 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 --- -0.02311 0.00599 0.01761 0.01880 0.02050 Eigenvalues --- 0.02447 0.03288 0.03755 0.03776 0.03982 Eigenvalues --- 0.04179 0.04183 0.04440 0.04922 0.04939 Eigenvalues --- 0.04960 0.05164 0.05710 0.05936 0.06163 Eigenvalues --- 0.06692 0.06712 0.06762 0.09557 0.10026 Eigenvalues --- 0.10366 0.10473 0.12580 0.24966 0.25172 Eigenvalues --- 0.25244 0.26428 0.27276 0.27790 0.28281 Eigenvalues --- 0.28469 0.31921 0.32485 0.32752 0.33261 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R20 R11 R23 R16 R21 1 0.31290 -0.31288 0.23715 -0.23709 0.23626 R13 R25 R15 R22 R12 1 -0.23619 0.16360 -0.16352 0.16082 -0.16072 RFO step: Lambda0=2.198165261D-11 Lambda=-1.32778108D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.00871264 RMS(Int)= 0.00010052 Iteration 2 RMS(Cart)= 0.00007070 RMS(Int)= 0.00006674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03275 0.00021 0.00000 0.00046 0.00046 2.03321 R2 2.61757 0.00042 0.00000 0.00486 0.00477 2.62234 R3 2.61761 0.00041 0.00000 0.00484 0.00475 2.62236 R4 5.13106 -0.00027 0.00000 -0.06000 -0.05998 5.07108 R5 5.30289 -0.00028 0.00000 -0.03959 -0.03952 5.26336 R6 5.13106 -0.00028 0.00000 -0.06000 -0.05999 5.07108 R7 5.30289 -0.00028 0.00000 -0.03960 -0.03954 5.26336 R8 2.02956 0.00010 0.00000 0.00083 0.00076 2.03032 R9 2.03187 0.00038 0.00000 0.00086 0.00076 2.03263 R10 5.13027 -0.00026 0.00000 -0.06020 -0.06019 5.07008 R11 3.95472 -0.00101 0.00000 -0.09875 -0.09880 3.85592 R12 4.62381 -0.00075 0.00000 -0.06854 -0.06851 4.55530 R13 4.76069 -0.00076 0.00000 -0.07662 -0.07659 4.68410 R14 5.30096 -0.00029 0.00000 -0.04050 -0.04044 5.26052 R15 4.62194 -0.00074 0.00000 -0.06890 -0.06888 4.55306 R16 4.76071 -0.00075 0.00000 -0.07628 -0.07625 4.68446 R17 2.03187 0.00038 0.00000 0.00086 0.00076 2.03263 R18 2.02957 0.00010 0.00000 0.00083 0.00076 2.03033 R19 5.13027 -0.00027 0.00000 -0.06020 -0.06019 5.07008 R20 3.95481 -0.00101 0.00000 -0.09875 -0.09880 3.85601 R21 4.76080 -0.00076 0.00000 -0.07660 -0.07658 4.68422 R22 4.62403 -0.00075 0.00000 -0.06856 -0.06853 4.55550 R23 4.76082 -0.00075 0.00000 -0.07626 -0.07624 4.68459 R24 5.30095 -0.00029 0.00000 -0.04052 -0.04045 5.26050 R25 4.62215 -0.00074 0.00000 -0.06892 -0.06889 4.55325 R26 2.03283 0.00019 0.00000 0.00039 0.00039 2.03322 R27 2.61758 0.00041 0.00000 0.00482 0.00474 2.62232 R28 2.61763 0.00040 0.00000 0.00479 0.00471 2.62234 R29 2.02959 0.00012 0.00000 0.00082 0.00075 2.03035 R30 2.03182 0.00039 0.00000 0.00090 0.00080 2.03262 R31 2.03182 0.00039 0.00000 0.00090 0.00079 2.03262 R32 2.02960 0.00012 0.00000 0.00082 0.00075 2.03035 A1 2.06045 0.00005 0.00000 -0.00018 -0.00021 2.06024 A2 2.06042 0.00005 0.00000 -0.00018 -0.00021 2.06021 A3 1.90177 0.00007 0.00000 0.00232 0.00233 1.90409 A4 1.51188 0.00003 0.00000 -0.00119 -0.00118 1.51070 A5 1.90170 0.00008 0.00000 0.00233 0.00233 1.90403 A6 1.51182 0.00003 0.00000 -0.00118 -0.00117 1.51064 A7 2.11950 -0.00020 0.00000 -0.00660 -0.00684 2.11266 A8 1.69438 -0.00013 0.00000 -0.00598 -0.00597 1.68841 A9 1.88246 -0.00013 0.00000 -0.00700 -0.00704 1.87541 A10 1.69437 -0.00013 0.00000 -0.00597 -0.00597 1.68840 A11 1.88249 -0.00013 0.00000 -0.00700 -0.00704 1.87544 A12 0.92224 0.00015 0.00000 0.01156 0.01161 0.93385 A13 1.02551 0.00015 0.00000 0.01082 0.01084 1.03636 A14 1.02551 0.00015 0.00000 0.01082 0.01084 1.03636 A15 0.94798 0.00012 0.00000 0.00797 0.00796 0.95594 A16 2.08377 -0.00009 0.00000 -0.00582 -0.00596 2.07781 A17 2.08067 -0.00006 0.00000 -0.00469 -0.00486 2.07581 A18 1.44721 0.00013 0.00000 0.00596 0.00595 1.45316 A19 2.18992 0.00033 0.00000 0.01824 0.01836 2.20828 A20 1.99374 0.00004 0.00000 -0.00535 -0.00556 1.98819 A21 2.11798 0.00018 0.00000 0.01794 0.01802 2.13600 A22 1.42805 0.00001 0.00000 0.00694 0.00689 1.43493 A23 2.27663 0.00007 0.00000 0.01439 0.01445 2.29108 A24 1.49369 -0.00007 0.00000 0.00345 0.00340 1.49709 A25 1.52696 -0.00014 0.00000 0.00287 0.00282 1.52979 A26 0.84404 0.00018 0.00000 0.01138 0.01147 0.85551 A27 0.83423 0.00022 0.00000 0.01193 0.01202 0.84626 A28 0.74356 0.00022 0.00000 0.01103 0.01112 0.75468 A29 2.08067 -0.00007 0.00000 -0.00469 -0.00486 2.07581 A30 2.08376 -0.00008 0.00000 -0.00582 -0.00597 2.07780 A31 1.44720 0.00013 0.00000 0.00597 0.00596 1.45316 A32 2.18986 0.00034 0.00000 0.01824 0.01836 2.20822 A33 1.99374 0.00004 0.00000 -0.00535 -0.00556 1.98818 A34 2.27666 0.00007 0.00000 0.01440 0.01446 2.29112 A35 1.52694 -0.00013 0.00000 0.00289 0.00284 1.52978 A36 1.49376 -0.00007 0.00000 0.00346 0.00341 1.49717 A37 1.42816 0.00001 0.00000 0.00694 0.00688 1.43504 A38 2.11803 0.00018 0.00000 0.01793 0.01801 2.13604 A39 0.83423 0.00022 0.00000 0.01192 0.01202 0.84625 A40 0.84404 0.00018 0.00000 0.01138 0.01146 0.85550 A41 0.74353 0.00022 0.00000 0.01103 0.01112 0.75465 A42 0.92243 0.00015 0.00000 0.01166 0.01171 0.93413 A43 1.02628 0.00013 0.00000 0.01093 0.01095 1.03723 A44 1.90151 0.00007 0.00000 0.00212 0.00212 1.90363 A45 1.69469 -0.00014 0.00000 -0.00588 -0.00587 1.68881 A46 1.02628 0.00013 0.00000 0.01093 0.01096 1.03723 A47 0.94933 0.00009 0.00000 0.00803 0.00804 0.95736 A48 1.51148 0.00003 0.00000 -0.00146 -0.00145 1.51003 A49 1.88349 -0.00015 0.00000 -0.00684 -0.00687 1.87661 A50 1.90144 0.00007 0.00000 0.00212 0.00212 1.90357 A51 1.69470 -0.00014 0.00000 -0.00589 -0.00588 1.68882 A52 1.51142 0.00003 0.00000 -0.00146 -0.00145 1.50997 A53 1.88346 -0.00015 0.00000 -0.00684 -0.00688 1.87658 A54 2.06059 0.00006 0.00000 -0.00010 -0.00013 2.06046 A55 2.06056 0.00006 0.00000 -0.00010 -0.00013 2.06043 A56 2.11937 -0.00021 0.00000 -0.00675 -0.00698 2.11239 A57 0.84434 0.00016 0.00000 0.01132 0.01141 0.85575 A58 0.83417 0.00022 0.00000 0.01187 0.01196 0.84613 A59 1.44692 0.00014 0.00000 0.00590 0.00589 1.45281 A60 2.27649 0.00007 0.00000 0.01414 0.01420 2.29069 A61 0.74351 0.00023 0.00000 0.01110 0.01119 0.75470 A62 2.11929 0.00016 0.00000 0.01823 0.01831 2.13760 A63 1.49317 -0.00006 0.00000 0.00331 0.00326 1.49643 A64 2.18953 0.00034 0.00000 0.01809 0.01821 2.20773 A65 1.42942 -0.00002 0.00000 0.00708 0.00703 1.43646 A66 1.52696 -0.00014 0.00000 0.00270 0.00265 1.52962 A67 2.08275 -0.00004 0.00000 -0.00550 -0.00567 2.07708 A68 2.08060 -0.00006 0.00000 -0.00465 -0.00481 2.07579 A69 1.99452 0.00000 0.00000 -0.00568 -0.00587 1.98865 A70 0.83417 0.00022 0.00000 0.01186 0.01195 0.84613 A71 0.84433 0.00016 0.00000 0.01132 0.01140 0.85573 A72 1.44691 0.00014 0.00000 0.00590 0.00589 1.45280 A73 2.27652 0.00006 0.00000 0.01415 0.01420 2.29072 A74 0.74348 0.00023 0.00000 0.01110 0.01119 0.75467 A75 2.18946 0.00034 0.00000 0.01809 0.01821 2.20767 A76 1.52694 -0.00014 0.00000 0.00271 0.00267 1.52961 A77 1.42954 -0.00002 0.00000 0.00707 0.00703 1.43657 A78 1.49324 -0.00006 0.00000 0.00332 0.00327 1.49651 A79 2.11935 0.00016 0.00000 0.01822 0.01831 2.13765 A80 2.08060 -0.00006 0.00000 -0.00465 -0.00481 2.07579 A81 2.08274 -0.00004 0.00000 -0.00550 -0.00567 2.07707 A82 1.99451 0.00000 0.00000 -0.00567 -0.00587 1.98864 D1 2.89011 -0.00008 0.00000 -0.01288 -0.01284 2.87727 D2 0.29431 0.00012 0.00000 0.02054 0.02053 0.31484 D3 -2.02349 -0.00003 0.00000 0.00108 0.00107 -2.02242 D4 -1.62002 0.00010 0.00000 0.00526 0.00526 -1.61476 D5 -0.56774 -0.00041 0.00000 -0.03789 -0.03778 -0.60552 D6 3.11965 -0.00020 0.00000 -0.00447 -0.00442 3.11523 D7 0.80185 -0.00035 0.00000 -0.02393 -0.02387 0.77797 D8 1.20531 -0.00022 0.00000 -0.01975 -0.01968 1.18563 D9 -1.36982 -0.00006 0.00000 -0.01406 -0.01401 -1.38383 D10 2.31758 0.00015 0.00000 0.01936 0.01935 2.33693 D11 -0.00023 0.00000 0.00000 -0.00010 -0.00010 -0.00033 D12 0.40324 0.00013 0.00000 0.00408 0.00409 0.40733 D13 -1.72059 -0.00009 0.00000 -0.01835 -0.01831 -1.73890 D14 1.96680 0.00011 0.00000 0.01507 0.01506 1.98186 D15 -0.35100 -0.00004 0.00000 -0.00439 -0.00440 -0.35540 D16 0.05246 0.00009 0.00000 -0.00021 -0.00021 0.05225 D17 -0.29434 -0.00012 0.00000 -0.02055 -0.02054 -0.31488 D18 -2.89011 0.00008 0.00000 0.01288 0.01284 -2.87727 D19 2.02350 0.00002 0.00000 -0.00108 -0.00107 2.02242 D20 1.61992 -0.00010 0.00000 -0.00525 -0.00525 1.61466 D21 -3.11968 0.00020 0.00000 0.00446 0.00441 -3.11528 D22 0.56773 0.00041 0.00000 0.03789 0.03778 0.60551 D23 -0.80185 0.00035 0.00000 0.02393 0.02387 -0.77797 D24 -1.20543 0.00022 0.00000 0.01976 0.01969 -1.18574 D25 -2.31767 -0.00015 0.00000 -0.01937 -0.01936 -2.33703 D26 1.36975 0.00006 0.00000 0.01406 0.01401 1.38377 D27 0.00017 0.00000 0.00000 0.00010 0.00010 0.00028 D28 -0.40341 -0.00013 0.00000 -0.00407 -0.00408 -0.40749 D29 -1.96691 -0.00011 0.00000 -0.01508 -0.01506 -1.98197 D30 1.72051 0.00010 0.00000 0.01835 0.01831 1.73882 D31 0.35092 0.00004 0.00000 0.00439 0.00440 0.35533 D32 -0.05266 -0.00009 0.00000 0.00022 0.00022 -0.05243 D33 2.46184 0.00004 0.00000 -0.00024 -0.00025 2.46159 D34 1.44200 -0.00009 0.00000 -0.00453 -0.00460 1.43740 D35 -2.14607 -0.00002 0.00000 0.00207 0.00210 -2.14397 D36 1.99590 -0.00009 0.00000 -0.00268 -0.00270 1.99321 D37 -1.67561 0.00007 0.00000 -0.00251 -0.00255 -1.67816 D38 -2.69545 -0.00006 0.00000 -0.00681 -0.00690 -2.70235 D39 -0.00034 0.00000 0.00000 -0.00020 -0.00020 -0.00053 D40 -2.14155 -0.00007 0.00000 -0.00495 -0.00499 -2.14655 D41 -2.07907 0.00012 0.00000 0.00359 0.00362 -2.07545 D42 -3.09891 -0.00001 0.00000 -0.00070 -0.00073 -3.09964 D43 -0.40379 0.00005 0.00000 0.00590 0.00597 -0.39782 D44 -2.54501 -0.00002 0.00000 0.00115 0.00118 -2.54383 D45 -2.53574 0.00011 0.00000 0.00233 0.00235 -2.53339 D46 2.72760 -0.00002 0.00000 -0.00196 -0.00200 2.72560 D47 -0.86047 0.00004 0.00000 0.00464 0.00470 -0.85577 D48 -3.00168 -0.00003 0.00000 -0.00011 -0.00009 -3.00178 D49 -1.44203 0.00009 0.00000 0.00454 0.00460 -1.43742 D50 -2.46183 -0.00005 0.00000 0.00024 0.00025 -2.46158 D51 2.14619 0.00002 0.00000 -0.00208 -0.00211 2.14408 D52 -1.99577 0.00009 0.00000 0.00268 0.00269 -1.99308 D53 2.69541 0.00007 0.00000 0.00681 0.00690 2.70232 D54 1.67561 -0.00007 0.00000 0.00251 0.00255 1.67816 D55 0.00045 0.00000 0.00000 0.00019 0.00019 0.00064 D56 2.14167 0.00007 0.00000 0.00495 0.00499 2.14666 D57 3.09875 0.00001 0.00000 0.00072 0.00074 3.09950 D58 2.07895 -0.00012 0.00000 -0.00358 -0.00361 2.07534 D59 0.40379 -0.00005 0.00000 -0.00590 -0.00597 0.39782 D60 2.54501 0.00002 0.00000 -0.00114 -0.00117 2.54384 D61 -2.72776 0.00002 0.00000 0.00197 0.00201 -2.72575 D62 2.53562 -0.00011 0.00000 -0.00232 -0.00234 2.53328 D63 0.86046 -0.00004 0.00000 -0.00464 -0.00470 0.85576 D64 3.00168 0.00003 0.00000 0.00011 0.00010 3.00178 D65 -0.40334 0.00005 0.00000 0.00613 0.00620 -0.39714 D66 -0.85982 0.00004 0.00000 0.00482 0.00488 -0.85494 D67 -2.14551 -0.00002 0.00000 0.00240 0.00243 -2.14308 D68 0.00045 0.00000 0.00000 0.00019 0.00019 0.00064 D69 -2.54498 -0.00001 0.00000 0.00126 0.00128 -2.54369 D70 -3.00146 -0.00002 0.00000 -0.00005 -0.00003 -3.00149 D71 1.99604 -0.00008 0.00000 -0.00248 -0.00249 1.99355 D72 -2.14119 -0.00006 0.00000 -0.00468 -0.00473 -2.14592 D73 -2.07861 0.00011 0.00000 0.00354 0.00358 -2.07503 D74 -2.53509 0.00010 0.00000 0.00224 0.00226 -2.53283 D75 2.46241 0.00003 0.00000 -0.00019 -0.00020 2.46221 D76 -1.67482 0.00006 0.00000 -0.00240 -0.00243 -1.67726 D77 -3.09864 -0.00001 0.00000 -0.00058 -0.00061 -3.09925 D78 2.72806 -0.00003 0.00000 -0.00189 -0.00192 2.72614 D79 1.44237 -0.00009 0.00000 -0.00431 -0.00438 1.43799 D80 -2.69486 -0.00006 0.00000 -0.00652 -0.00662 -2.70148 D81 2.01943 0.00014 0.00000 0.00357 0.00359 2.02302 D82 0.92403 -0.00025 0.00000 -0.01301 -0.01313 0.91090 D83 0.40333 -0.00005 0.00000 -0.00613 -0.00620 0.39714 D84 0.85981 -0.00004 0.00000 -0.00482 -0.00488 0.85493 D85 2.14563 0.00002 0.00000 -0.00241 -0.00244 2.14320 D86 -0.00034 0.00000 0.00000 -0.00020 -0.00020 -0.00053 D87 2.54498 0.00001 0.00000 -0.00125 -0.00128 2.54370 D88 3.00146 0.00002 0.00000 0.00005 0.00004 3.00150 D89 -1.99590 0.00008 0.00000 0.00247 0.00248 -1.99342 D90 2.14131 0.00006 0.00000 0.00468 0.00472 2.14604 D91 3.09849 0.00001 0.00000 0.00059 0.00062 3.09911 D92 -2.72822 0.00003 0.00000 0.00190 0.00194 -2.72628 D93 -1.44240 0.00009 0.00000 0.00432 0.00438 -1.43802 D94 2.69482 0.00007 0.00000 0.00652 0.00662 2.70144 D95 2.07849 -0.00011 0.00000 -0.00354 -0.00357 2.07492 D96 2.53497 -0.00010 0.00000 -0.00223 -0.00225 2.53271 D97 -2.46240 -0.00004 0.00000 0.00019 0.00019 -2.46221 D98 1.67482 -0.00006 0.00000 0.00239 0.00243 1.67725 D99 -2.01952 -0.00014 0.00000 -0.00356 -0.00359 -2.02311 D100 -0.92394 0.00025 0.00000 0.01301 0.01313 -0.91081 D101 0.00017 0.00000 0.00000 0.00010 0.00010 0.00028 D102 0.40366 0.00013 0.00000 0.00431 0.00432 0.40798 D103 -1.37021 -0.00006 0.00000 -0.01417 -0.01412 -1.38433 D104 2.31760 0.00015 0.00000 0.01923 0.01923 2.33682 D105 -0.35041 -0.00004 0.00000 -0.00423 -0.00424 -0.35465 D106 0.05308 0.00009 0.00000 -0.00002 -0.00003 0.05305 D107 -1.72079 -0.00010 0.00000 -0.01850 -0.01847 -1.73925 D108 1.96701 0.00010 0.00000 0.01490 0.01488 1.98190 D109 -2.02305 -0.00002 0.00000 0.00144 0.00144 -2.02161 D110 -1.61956 0.00011 0.00000 0.00565 0.00565 -1.61391 D111 2.88976 -0.00008 0.00000 -0.01283 -0.01279 2.87697 D112 0.29438 0.00013 0.00000 0.02057 0.02056 0.31494 D113 0.80287 -0.00035 0.00000 -0.02351 -0.02345 0.77942 D114 1.20636 -0.00022 0.00000 -0.01931 -0.01924 1.18712 D115 -0.56751 -0.00041 0.00000 -0.03778 -0.03768 -0.60519 D116 3.12029 -0.00021 0.00000 -0.00438 -0.00433 3.11596 D117 -0.00023 0.00000 0.00000 -0.00010 -0.00010 -0.00033 D118 -0.40383 -0.00013 0.00000 -0.00430 -0.00431 -0.40814 D119 -2.31768 -0.00015 0.00000 -0.01924 -0.01923 -2.33692 D120 1.37015 0.00006 0.00000 0.01417 0.01412 1.38427 D121 0.35033 0.00004 0.00000 0.00423 0.00424 0.35458 D122 -0.05327 -0.00009 0.00000 0.00004 0.00004 -0.05324 D123 -1.96712 -0.00010 0.00000 -0.01491 -0.01489 -1.98201 D124 1.72071 0.00010 0.00000 0.01850 0.01847 1.73918 D125 2.02305 0.00002 0.00000 -0.00144 -0.00144 2.02162 D126 1.61945 -0.00011 0.00000 -0.00564 -0.00564 1.61381 D127 -0.29440 -0.00013 0.00000 -0.02058 -0.02057 -0.31497 D128 -2.88975 0.00008 0.00000 0.01283 0.01279 -2.87697 D129 -0.80287 0.00035 0.00000 0.02351 0.02345 -0.77942 D130 -1.20647 0.00022 0.00000 0.01931 0.01925 -1.18723 D131 -3.12033 0.00021 0.00000 0.00437 0.00432 -3.11601 D132 0.56751 0.00041 0.00000 0.03778 0.03768 0.60518 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.048347 0.001800 NO RMS Displacement 0.008713 0.001200 NO Predicted change in Energy=-7.018627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403718 -0.000007 0.304817 2 1 0 1.770588 -0.000049 1.316263 3 6 0 0.991688 1.208061 -0.239669 4 1 0 0.857444 1.282255 -1.303066 5 1 0 1.311698 2.124143 0.224391 6 6 0 0.991692 -1.208058 -0.239738 7 1 0 1.311743 -2.124163 0.224249 8 1 0 0.857444 -1.282182 -1.303142 9 6 0 -1.403015 -0.000002 -0.305375 10 1 0 -1.769082 -0.000043 -1.317122 11 6 0 -0.991641 1.207963 0.239808 12 1 0 -0.858777 1.281191 1.303456 13 1 0 -1.311498 2.124110 -0.224208 14 6 0 -0.991654 -1.207953 0.239877 15 1 0 -1.311556 -2.124121 -0.224067 16 1 0 -0.858790 -1.281112 1.303533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075926 0.000000 3 C 1.387682 2.118287 0.000000 4 H 2.127885 3.055981 1.074401 0.000000 5 H 2.127663 2.432068 1.075623 1.802290 0.000000 6 C 1.387693 2.118279 2.416119 2.711152 3.379554 7 H 2.127672 2.432055 3.379552 3.760686 4.248306 8 H 2.127891 3.055975 2.711145 2.564437 3.760686 9 C 2.872296 3.563912 2.682972 2.783747 3.487451 10 H 3.563334 4.411801 3.200355 2.922863 4.047177 11 C 2.683498 3.201243 2.040464 2.409377 2.478911 12 H 2.785252 2.924944 2.410561 3.120797 2.566303 13 H 3.487712 4.047760 2.478719 2.564559 2.661278 14 C 2.683497 3.201191 3.162394 3.464242 4.050745 15 H 3.487735 4.047705 4.050755 4.179976 5.013016 16 H 2.785248 2.924878 3.464350 4.038647 4.179872 6 7 8 9 10 6 C 0.000000 7 H 1.075623 0.000000 8 H 1.074405 1.802288 0.000000 9 C 2.682971 3.487474 2.783739 0.000000 10 H 3.200302 4.047122 2.922793 1.075936 0.000000 11 C 3.162393 4.050788 3.464193 1.387671 2.118425 12 H 3.464396 4.179985 4.038644 2.127437 3.055756 13 H 4.050713 5.013016 4.179861 2.127632 2.432257 14 C 2.040513 2.478976 2.409478 1.387683 2.118417 15 H 2.478784 2.661332 2.564727 2.127641 2.432244 16 H 2.410665 2.566476 3.120932 2.127442 3.055750 11 12 13 14 15 11 C 0.000000 12 H 1.074412 0.000000 13 H 1.075614 1.802561 0.000000 14 C 2.415916 2.710109 3.379397 0.000000 15 H 3.379395 3.759586 4.248232 1.075614 0.000000 16 H 2.710102 2.562303 3.759585 1.074416 1.802560 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 1.408267 -0.000008 0.282665 2 1 0 1.791048 -0.000051 1.288198 3 6 0 0.987699 1.208060 -0.255252 4 1 0 0.836696 1.282253 -1.316399 5 1 0 1.314991 2.124142 0.203702 6 6 0 0.987701 -1.208059 -0.255321 7 1 0 1.315032 -2.124164 0.203559 8 1 0 0.836694 -1.282184 -1.316475 9 6 0 -1.407743 -0.000003 -0.283171 10 1 0 -1.789726 -0.000043 -1.289018 11 6 0 -0.987819 1.207962 0.255454 12 1 0 -0.838192 1.281190 1.316873 13 1 0 -1.314956 2.124110 -0.203458 14 6 0 -0.987832 -1.207954 0.255523 15 1 0 -1.315013 -2.124122 -0.203317 16 1 0 -0.838204 -1.281113 1.316951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779292 4.0037713 2.4587264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3595127572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619203080 A.U. after 10 cycles Convg = 0.6104D-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 0.001858827 -0.000011211 0.000497488 2 1 0.000187958 0.000001756 -0.000019609 3 6 -0.001336147 -0.000300570 0.000181539 4 1 -0.000263239 -0.000117332 0.000241908 5 1 -0.000596498 0.000285046 0.000203789 6 6 -0.001332554 0.000310382 0.000186965 7 1 -0.000598499 -0.000285139 0.000205580 8 1 -0.000268281 0.000117067 0.000244950 9 6 -0.001961570 -0.000011232 -0.000478919 10 1 -0.000165847 0.000001733 0.000019673 11 6 0.001284674 -0.000387759 -0.000201382 12 1 0.000343064 -0.000046061 -0.000256925 13 1 0.000608462 0.000299629 -0.000178223 14 6 0.001280798 0.000397738 -0.000206958 15 1 0.000610447 -0.000299734 -0.000179906 16 1 0.000348404 0.000045687 -0.000259968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961570 RMS 0.000611576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363653 RMS 0.000123461 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 --- -0.02297 0.00670 0.01746 0.01888 0.02042 Eigenvalues --- 0.02405 0.03251 0.03720 0.03734 0.04007 Eigenvalues --- 0.04166 0.04189 0.04434 0.04885 0.04949 Eigenvalues --- 0.04972 0.05183 0.05763 0.05968 0.06134 Eigenvalues --- 0.06762 0.06791 0.06805 0.09607 0.10090 Eigenvalues --- 0.10422 0.10522 0.12734 0.24792 0.24999 Eigenvalues --- 0.25038 0.26274 0.27038 0.27580 0.28042 Eigenvalues --- 0.28292 0.31769 0.32360 0.32557 0.33122 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R23 R16 R21 1 -0.31361 0.31358 0.23678 -0.23675 0.23587 R13 R25 R15 R22 R12 1 -0.23584 0.16353 -0.16347 0.16076 -0.16070 RFO step: Lambda0=4.309754810D-11 Lambda=-1.61495692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392989 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00005 0.00000 0.00012 0.00012 2.03333 R2 2.62234 0.00019 0.00000 0.00278 0.00278 2.62512 R3 2.62236 0.00018 0.00000 0.00277 0.00276 2.62513 R4 5.07108 0.00016 0.00000 -0.02087 -0.02087 5.05020 R5 5.26336 -0.00004 0.00000 -0.01689 -0.01687 5.24650 R6 5.07108 0.00016 0.00000 -0.02089 -0.02089 5.05019 R7 5.26336 -0.00004 0.00000 -0.01693 -0.01691 5.24644 R8 2.03032 -0.00003 0.00000 0.00004 0.00002 2.03035 R9 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R10 5.07008 0.00018 0.00000 -0.02081 -0.02081 5.04927 R11 3.85592 -0.00027 0.00000 -0.04064 -0.04066 3.81526 R12 4.55530 -0.00036 0.00000 -0.03204 -0.03204 4.52326 R13 4.68410 -0.00031 0.00000 -0.03423 -0.03422 4.64988 R14 5.26052 -0.00004 0.00000 -0.01683 -0.01681 5.24371 R15 4.55306 -0.00034 0.00000 -0.03173 -0.03173 4.52133 R16 4.68446 -0.00030 0.00000 -0.03397 -0.03397 4.65049 R17 2.03263 0.00023 0.00000 0.00041 0.00039 2.03302 R18 2.03033 -0.00003 0.00000 0.00003 0.00002 2.03035 R19 5.07008 0.00017 0.00000 -0.02083 -0.02083 5.04925 R20 3.85601 -0.00027 0.00000 -0.04068 -0.04069 3.81532 R21 4.68422 -0.00031 0.00000 -0.03425 -0.03425 4.64997 R22 4.55550 -0.00036 0.00000 -0.03211 -0.03211 4.52339 R23 4.68459 -0.00030 0.00000 -0.03400 -0.03400 4.65059 R24 5.26050 -0.00004 0.00000 -0.01688 -0.01686 5.24365 R25 4.55325 -0.00034 0.00000 -0.03180 -0.03180 4.52145 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62232 0.00018 0.00000 0.00274 0.00274 2.62506 R28 2.62234 0.00017 0.00000 0.00273 0.00273 2.62507 R29 2.03035 -0.00001 0.00000 0.00002 0.00000 2.03035 R30 2.03262 0.00024 0.00000 0.00044 0.00041 2.03303 R31 2.03262 0.00024 0.00000 0.00044 0.00041 2.03303 R32 2.03035 -0.00001 0.00000 0.00001 0.00000 2.03035 A1 2.06024 0.00009 0.00000 0.00040 0.00039 2.06063 A2 2.06021 0.00009 0.00000 0.00041 0.00041 2.06062 A3 1.90409 0.00008 0.00000 0.00180 0.00181 1.90590 A4 1.51070 0.00008 0.00000 0.00046 0.00046 1.51116 A5 1.90403 0.00008 0.00000 0.00182 0.00182 1.90585 A6 1.51064 0.00008 0.00000 0.00047 0.00047 1.51111 A7 2.11266 -0.00025 0.00000 -0.00465 -0.00472 2.10795 A8 1.68841 -0.00019 0.00000 -0.00446 -0.00446 1.68394 A9 1.87541 -0.00016 0.00000 -0.00477 -0.00478 1.87063 A10 1.68840 -0.00019 0.00000 -0.00446 -0.00447 1.68394 A11 1.87544 -0.00016 0.00000 -0.00478 -0.00479 1.87066 A12 0.93385 -0.00004 0.00000 0.00388 0.00387 0.93773 A13 1.03636 -0.00001 0.00000 0.00382 0.00382 1.04018 A14 1.03636 -0.00001 0.00000 0.00382 0.00382 1.04018 A15 0.95594 0.00001 0.00000 0.00290 0.00290 0.95884 A16 2.07781 0.00003 0.00000 -0.00270 -0.00272 2.07509 A17 2.07581 -0.00006 0.00000 -0.00126 -0.00129 2.07452 A18 1.45316 0.00019 0.00000 0.00445 0.00446 1.45762 A19 2.20828 0.00023 0.00000 0.00974 0.00978 2.21806 A20 1.98819 0.00005 0.00000 -0.00200 -0.00202 1.98616 A21 2.13600 -0.00001 0.00000 0.00607 0.00609 2.14209 A22 1.43493 -0.00008 0.00000 0.00140 0.00139 1.43632 A23 2.29108 -0.00011 0.00000 0.00388 0.00388 2.29496 A24 1.49709 -0.00013 0.00000 0.00014 0.00013 1.49723 A25 1.52979 -0.00017 0.00000 -0.00148 -0.00149 1.52829 A26 0.85551 0.00006 0.00000 0.00469 0.00471 0.86022 A27 0.84626 0.00007 0.00000 0.00517 0.00518 0.85144 A28 0.75468 0.00010 0.00000 0.00521 0.00523 0.75991 A29 2.07581 -0.00006 0.00000 -0.00126 -0.00129 2.07452 A30 2.07780 0.00003 0.00000 -0.00270 -0.00272 2.07507 A31 1.45316 0.00019 0.00000 0.00446 0.00446 1.45762 A32 2.20822 0.00024 0.00000 0.00976 0.00979 2.21801 A33 1.98818 0.00005 0.00000 -0.00200 -0.00202 1.98616 A34 2.29112 -0.00011 0.00000 0.00388 0.00388 2.29500 A35 1.52978 -0.00017 0.00000 -0.00148 -0.00149 1.52829 A36 1.49717 -0.00013 0.00000 0.00014 0.00013 1.49730 A37 1.43504 -0.00008 0.00000 0.00138 0.00136 1.43640 A38 2.13604 -0.00001 0.00000 0.00606 0.00608 2.14212 A39 0.84625 0.00007 0.00000 0.00517 0.00518 0.85143 A40 0.85550 0.00006 0.00000 0.00470 0.00471 0.86021 A41 0.75465 0.00010 0.00000 0.00521 0.00524 0.75989 A42 0.93413 -0.00003 0.00000 0.00388 0.00388 0.93801 A43 1.03723 -0.00003 0.00000 0.00369 0.00368 1.04092 A44 1.90363 0.00008 0.00000 0.00166 0.00167 1.90530 A45 1.68881 -0.00020 0.00000 -0.00448 -0.00448 1.68433 A46 1.03723 -0.00003 0.00000 0.00368 0.00368 1.04092 A47 0.95736 -0.00002 0.00000 0.00261 0.00261 0.95997 A48 1.51003 0.00009 0.00000 0.00032 0.00032 1.51035 A49 1.87661 -0.00018 0.00000 -0.00493 -0.00494 1.87167 A50 1.90357 0.00008 0.00000 0.00168 0.00168 1.90525 A51 1.68882 -0.00020 0.00000 -0.00448 -0.00448 1.68434 A52 1.50997 0.00009 0.00000 0.00033 0.00033 1.51030 A53 1.87658 -0.00018 0.00000 -0.00492 -0.00493 1.87165 A54 2.06046 0.00009 0.00000 0.00037 0.00036 2.06082 A55 2.06043 0.00009 0.00000 0.00038 0.00037 2.06080 A56 2.11239 -0.00026 0.00000 -0.00465 -0.00471 2.10768 A57 0.85575 0.00005 0.00000 0.00459 0.00461 0.86035 A58 0.84613 0.00007 0.00000 0.00514 0.00516 0.85129 A59 1.45281 0.00020 0.00000 0.00448 0.00448 1.45729 A60 2.29069 -0.00011 0.00000 0.00374 0.00373 2.29442 A61 0.75470 0.00011 0.00000 0.00523 0.00525 0.75995 A62 2.13760 -0.00004 0.00000 0.00587 0.00589 2.14349 A63 1.49643 -0.00011 0.00000 0.00014 0.00013 1.49656 A64 2.20773 0.00024 0.00000 0.00974 0.00977 2.21750 A65 1.43646 -0.00011 0.00000 0.00114 0.00113 1.43758 A66 1.52962 -0.00018 0.00000 -0.00161 -0.00162 1.52800 A67 2.07708 0.00008 0.00000 -0.00234 -0.00236 2.07472 A68 2.07579 -0.00006 0.00000 -0.00121 -0.00124 2.07455 A69 1.98865 0.00001 0.00000 -0.00227 -0.00229 1.98636 A70 0.84613 0.00007 0.00000 0.00515 0.00516 0.85129 A71 0.85573 0.00004 0.00000 0.00460 0.00461 0.86035 A72 1.45280 0.00020 0.00000 0.00449 0.00449 1.45729 A73 2.29072 -0.00012 0.00000 0.00373 0.00373 2.29446 A74 0.75467 0.00011 0.00000 0.00524 0.00526 0.75993 A75 2.20767 0.00024 0.00000 0.00975 0.00978 2.21746 A76 1.52961 -0.00018 0.00000 -0.00161 -0.00162 1.52799 A77 1.43657 -0.00012 0.00000 0.00112 0.00110 1.43767 A78 1.49651 -0.00012 0.00000 0.00014 0.00012 1.49663 A79 2.13765 -0.00004 0.00000 0.00586 0.00588 2.14353 A80 2.07579 -0.00006 0.00000 -0.00121 -0.00124 2.07455 A81 2.07707 0.00008 0.00000 -0.00234 -0.00236 2.07471 A82 1.98864 0.00001 0.00000 -0.00227 -0.00229 1.98635 D1 2.87727 0.00000 0.00000 -0.00407 -0.00407 2.87320 D2 0.31484 -0.00004 0.00000 0.00768 0.00768 0.32252 D3 -2.02242 -0.00001 0.00000 0.00057 0.00057 -2.02185 D4 -1.61476 0.00008 0.00000 0.00272 0.00272 -1.61204 D5 -0.60552 -0.00020 0.00000 -0.01661 -0.01657 -0.62210 D6 3.11523 -0.00024 0.00000 -0.00486 -0.00483 3.11041 D7 0.77797 -0.00021 0.00000 -0.01196 -0.01193 0.76604 D8 1.18563 -0.00012 0.00000 -0.00981 -0.00978 1.17585 D9 -1.38383 0.00001 0.00000 -0.00464 -0.00463 -1.38846 D10 2.33693 -0.00003 0.00000 0.00711 0.00712 2.34405 D11 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D12 0.40733 0.00009 0.00000 0.00216 0.00216 0.40949 D13 -1.73890 0.00005 0.00000 -0.00607 -0.00607 -1.74497 D14 1.98186 0.00000 0.00000 0.00568 0.00568 1.98754 D15 -0.35540 0.00003 0.00000 -0.00142 -0.00142 -0.35683 D16 0.05225 0.00013 0.00000 0.00073 0.00072 0.05298 D17 -0.31488 0.00004 0.00000 -0.00768 -0.00769 -0.32257 D18 -2.87727 0.00000 0.00000 0.00406 0.00405 -2.87322 D19 2.02242 0.00001 0.00000 -0.00058 -0.00058 2.02185 D20 1.61466 -0.00008 0.00000 -0.00272 -0.00272 1.61194 D21 -3.11528 0.00024 0.00000 0.00485 0.00482 -3.11046 D22 0.60551 0.00020 0.00000 0.01659 0.01656 0.62207 D23 -0.77797 0.00021 0.00000 0.01196 0.01193 -0.76605 D24 -1.18574 0.00012 0.00000 0.00982 0.00979 -1.17595 D25 -2.33703 0.00003 0.00000 -0.00711 -0.00711 -2.34414 D26 1.38377 -0.00001 0.00000 0.00463 0.00462 1.38839 D27 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D28 -0.40749 -0.00009 0.00000 -0.00214 -0.00214 -0.40963 D29 -1.98197 0.00000 0.00000 -0.00568 -0.00568 -1.98765 D30 1.73882 -0.00005 0.00000 0.00606 0.00606 1.74488 D31 0.35533 -0.00003 0.00000 0.00143 0.00143 0.35676 D32 -0.05243 -0.00013 0.00000 -0.00071 -0.00071 -0.05314 D33 2.46159 0.00005 0.00000 0.00051 0.00051 2.46210 D34 1.43740 -0.00005 0.00000 -0.00211 -0.00213 1.43527 D35 -2.14397 -0.00004 0.00000 0.00107 0.00108 -2.14289 D36 1.99321 -0.00009 0.00000 -0.00317 -0.00318 1.99003 D37 -1.67816 0.00009 0.00000 -0.00054 -0.00056 -1.67872 D38 -2.70235 -0.00001 0.00000 -0.00317 -0.00320 -2.70555 D39 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D40 -2.14655 -0.00005 0.00000 -0.00423 -0.00425 -2.15079 D41 -2.07545 0.00009 0.00000 0.00242 0.00243 -2.07303 D42 -3.09964 -0.00001 0.00000 -0.00020 -0.00022 -3.09986 D43 -0.39782 0.00000 0.00000 0.00297 0.00299 -0.39483 D44 -2.54383 -0.00005 0.00000 -0.00127 -0.00126 -2.54510 D45 -2.53339 0.00009 0.00000 0.00185 0.00185 -2.53154 D46 2.72560 0.00000 0.00000 -0.00077 -0.00079 2.72481 D47 -0.85577 0.00001 0.00000 0.00240 0.00242 -0.85334 D48 -3.00178 -0.00005 0.00000 -0.00184 -0.00184 -3.00361 D49 -1.43742 0.00005 0.00000 0.00210 0.00212 -1.43530 D50 -2.46158 -0.00005 0.00000 -0.00053 -0.00053 -2.46211 D51 2.14408 0.00004 0.00000 -0.00109 -0.00110 2.14298 D52 -1.99308 0.00009 0.00000 0.00316 0.00316 -1.98992 D53 2.70232 0.00001 0.00000 0.00317 0.00320 2.70552 D54 1.67816 -0.00009 0.00000 0.00053 0.00055 1.67870 D55 0.00064 0.00000 0.00000 -0.00003 -0.00003 0.00061 D56 2.14666 0.00005 0.00000 0.00422 0.00424 2.15090 D57 3.09950 0.00001 0.00000 0.00022 0.00024 3.09974 D58 2.07534 -0.00009 0.00000 -0.00241 -0.00242 2.07292 D59 0.39782 0.00000 0.00000 -0.00297 -0.00299 0.39483 D60 2.54384 0.00005 0.00000 0.00128 0.00128 2.54512 D61 -2.72575 0.00000 0.00000 0.00079 0.00081 -2.72494 D62 2.53328 -0.00009 0.00000 -0.00184 -0.00185 2.53143 D63 0.85576 0.00000 0.00000 -0.00241 -0.00242 0.85334 D64 3.00178 0.00005 0.00000 0.00185 0.00185 3.00363 D65 -0.39714 0.00000 0.00000 0.00295 0.00297 -0.39417 D66 -0.85494 0.00000 0.00000 0.00232 0.00233 -0.85260 D67 -2.14308 -0.00004 0.00000 0.00113 0.00114 -2.14194 D68 0.00064 0.00000 0.00000 -0.00003 -0.00003 0.00061 D69 -2.54369 -0.00005 0.00000 -0.00126 -0.00126 -2.54495 D70 -3.00149 -0.00005 0.00000 -0.00190 -0.00190 -3.00339 D71 1.99355 -0.00009 0.00000 -0.00309 -0.00309 1.99046 D72 -2.14592 -0.00005 0.00000 -0.00424 -0.00426 -2.15018 D73 -2.07503 0.00008 0.00000 0.00228 0.00229 -2.07274 D74 -2.53283 0.00008 0.00000 0.00164 0.00165 -2.53118 D75 2.46221 0.00004 0.00000 0.00046 0.00045 2.46267 D76 -1.67726 0.00008 0.00000 -0.00070 -0.00071 -1.67797 D77 -3.09925 -0.00001 0.00000 -0.00025 -0.00027 -3.09952 D78 2.72614 -0.00001 0.00000 -0.00089 -0.00091 2.72523 D79 1.43799 -0.00005 0.00000 -0.00207 -0.00210 1.43590 D80 -2.70148 -0.00001 0.00000 -0.00323 -0.00326 -2.70474 D81 2.02302 0.00012 0.00000 0.00281 0.00281 2.02583 D82 0.91090 -0.00013 0.00000 -0.00596 -0.00597 0.90493 D83 0.39714 0.00000 0.00000 -0.00295 -0.00297 0.39417 D84 0.85493 0.00000 0.00000 -0.00232 -0.00233 0.85260 D85 2.14320 0.00004 0.00000 -0.00115 -0.00116 2.14203 D86 -0.00053 0.00000 0.00000 0.00001 0.00001 -0.00052 D87 2.54370 0.00005 0.00000 0.00127 0.00127 2.54498 D88 3.00150 0.00005 0.00000 0.00191 0.00191 3.00341 D89 -1.99342 0.00009 0.00000 0.00307 0.00308 -1.99034 D90 2.14604 0.00005 0.00000 0.00424 0.00425 2.15029 D91 3.09911 0.00001 0.00000 0.00027 0.00028 3.09939 D92 -2.72628 0.00001 0.00000 0.00090 0.00092 -2.72536 D93 -1.43802 0.00005 0.00000 0.00207 0.00209 -1.43593 D94 2.70144 0.00001 0.00000 0.00323 0.00327 2.70471 D95 2.07492 -0.00008 0.00000 -0.00227 -0.00228 2.07264 D96 2.53271 -0.00008 0.00000 -0.00164 -0.00164 2.53107 D97 -2.46221 -0.00004 0.00000 -0.00047 -0.00047 -2.46268 D98 1.67725 -0.00007 0.00000 0.00069 0.00070 1.67795 D99 -2.02311 -0.00012 0.00000 -0.00280 -0.00281 -2.02592 D100 -0.91081 0.00013 0.00000 0.00595 0.00596 -0.90485 D101 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 D102 0.40798 0.00010 0.00000 0.00216 0.00216 0.41014 D103 -1.38433 0.00001 0.00000 -0.00459 -0.00458 -1.38891 D104 2.33682 -0.00003 0.00000 0.00696 0.00696 2.34379 D105 -0.35465 0.00003 0.00000 -0.00151 -0.00151 -0.35616 D106 0.05305 0.00013 0.00000 0.00065 0.00065 0.05370 D107 -1.73925 0.00004 0.00000 -0.00609 -0.00609 -1.74534 D108 1.98190 0.00000 0.00000 0.00545 0.00545 1.98735 D109 -2.02161 0.00000 0.00000 0.00075 0.00075 -2.02086 D110 -1.61391 0.00009 0.00000 0.00291 0.00291 -1.61099 D111 2.87697 0.00001 0.00000 -0.00383 -0.00383 2.87314 D112 0.31494 -0.00004 0.00000 0.00771 0.00772 0.32265 D113 0.77942 -0.00022 0.00000 -0.01202 -0.01199 0.76743 D114 1.18712 -0.00012 0.00000 -0.00986 -0.00983 1.17729 D115 -0.60519 -0.00020 0.00000 -0.01660 -0.01657 -0.62176 D116 3.11596 -0.00025 0.00000 -0.00506 -0.00502 3.11094 D117 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00032 D118 -0.40814 -0.00009 0.00000 -0.00214 -0.00214 -0.41028 D119 -2.33692 0.00003 0.00000 -0.00696 -0.00696 -2.34388 D120 1.38427 -0.00001 0.00000 0.00458 0.00458 1.38885 D121 0.35458 -0.00003 0.00000 0.00152 0.00152 0.35610 D122 -0.05324 -0.00013 0.00000 -0.00064 -0.00063 -0.05387 D123 -1.98201 0.00000 0.00000 -0.00545 -0.00545 -1.98747 D124 1.73918 -0.00004 0.00000 0.00608 0.00608 1.74526 D125 2.02162 0.00000 0.00000 -0.00076 -0.00076 2.02086 D126 1.61381 -0.00009 0.00000 -0.00291 -0.00291 1.61090 D127 -0.31497 0.00004 0.00000 -0.00772 -0.00773 -0.32270 D128 -2.87697 -0.00001 0.00000 0.00381 0.00381 -2.87316 D129 -0.77942 0.00022 0.00000 0.01202 0.01199 -0.76743 D130 -1.18723 0.00012 0.00000 0.00986 0.00983 -1.17739 D131 -3.11601 0.00025 0.00000 0.00505 0.00502 -3.11099 D132 0.60518 0.00020 0.00000 0.01658 0.01655 0.62173 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019658 0.001800 NO RMS Displacement 0.003931 0.001200 NO Predicted change in Energy=-8.220801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401706 -0.000010 0.305880 2 1 0 1.769229 -0.000043 1.317159 3 6 0 0.981291 1.207723 -0.236687 4 1 0 0.850436 1.281358 -1.300556 5 1 0 1.302378 2.124516 0.225699 6 6 0 0.981290 -1.207720 -0.236744 7 1 0 1.302415 -2.124536 0.225569 8 1 0 0.850416 -1.281289 -1.300617 9 6 0 -1.401123 -0.000005 -0.306382 10 1 0 -1.767686 -0.000036 -1.318004 11 6 0 -0.981337 1.207610 0.236855 12 1 0 -0.851690 1.280654 1.300913 13 1 0 -1.302124 2.124504 -0.225546 14 6 0 -0.981344 -1.207600 0.236912 15 1 0 -1.302174 -2.124514 -0.225418 16 1 0 -0.851682 -1.280579 1.300975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.389153 2.119901 0.000000 4 H 2.127543 3.055912 1.074412 0.000000 5 H 2.128357 2.433718 1.075829 1.801283 0.000000 6 C 1.389156 2.119894 2.415443 2.710042 3.379460 7 H 2.128360 2.433712 3.379460 3.759449 4.249052 8 H 2.127541 3.055906 2.710029 2.562647 3.759444 9 C 2.868922 3.561884 2.671958 2.774850 3.479312 10 H 3.561186 4.410653 3.191364 2.914934 4.040054 11 C 2.672452 3.192349 2.018948 2.392585 2.460934 12 H 2.776326 2.917133 2.393607 3.108839 2.551117 13 H 3.479463 4.040649 2.460608 2.549520 2.643303 14 C 2.672444 3.192300 3.148018 3.451687 4.039618 15 H 3.479477 4.040599 4.039572 4.170086 5.004144 16 H 2.776298 2.917056 3.451933 4.028485 4.170236 6 7 8 9 10 6 C 0.000000 7 H 1.075828 0.000000 8 H 1.074414 1.801281 0.000000 9 C 2.671950 3.479327 2.774819 0.000000 10 H 3.191315 4.040005 2.914853 1.075988 0.000000 11 C 3.148018 4.039658 3.451631 1.389122 2.119986 12 H 3.451987 4.170353 4.028483 2.127289 3.055805 13 H 4.039532 5.004144 4.169968 2.128350 2.433903 14 C 2.018980 2.460986 2.392649 1.389125 2.119979 15 H 2.460660 2.643345 2.549652 2.128353 2.433897 16 H 2.393674 2.551253 3.108926 2.127287 3.055799 11 12 13 14 15 11 C 0.000000 12 H 1.074413 0.000000 13 H 1.075832 1.801402 0.000000 14 C 2.415210 2.709302 3.379303 0.000000 15 H 3.379302 3.758695 4.249018 1.075831 0.000000 16 H 2.709289 2.561233 3.758690 1.074415 1.801401 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 1.407399 -0.000010 0.278267 2 1 0 1.794744 -0.000042 1.282121 3 6 0 0.976393 1.207723 -0.255925 4 1 0 0.824636 1.281358 -1.317014 5 1 0 1.306513 2.124516 0.200056 6 6 0 0.976391 -1.207721 -0.255982 7 1 0 1.306548 -2.124536 0.199926 8 1 0 0.824616 -1.281289 -1.317075 9 6 0 -1.406931 -0.000006 -0.278743 10 1 0 -1.793322 -0.000037 -1.282959 11 6 0 -0.976540 1.207609 0.256132 12 1 0 -0.825988 1.280653 1.317434 13 1 0 -1.306361 2.124503 -0.199870 14 6 0 -0.976546 -1.207601 0.256189 15 1 0 -1.306408 -2.124515 -0.199741 16 1 0 -0.825978 -1.280580 1.317495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5827419 4.0467705 2.4744612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8254841908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619291178 A.U. after 9 cycles Convg = 0.7886D-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 0.001254713 -0.000004801 0.000459455 2 1 0.000226238 0.000001043 -0.000105980 3 6 0.000133044 -0.000519502 -0.000240426 4 1 -0.000020480 -0.000029029 0.000099913 5 1 -0.000427973 0.000229528 0.000162748 6 6 0.000136482 0.000524451 -0.000238652 7 1 -0.000430192 -0.000230125 0.000164613 8 1 -0.000023786 0.000028441 0.000101666 9 6 -0.001343842 -0.000004819 -0.000407997 10 1 -0.000218258 0.000001037 0.000102208 11 6 -0.000159424 -0.000530072 0.000207123 12 1 0.000086012 0.000000750 -0.000104935 13 1 0.000429391 0.000230183 -0.000148255 14 6 -0.000163026 0.000535108 0.000205245 15 1 0.000431568 -0.000230790 -0.000150039 16 1 0.000089533 -0.000001403 -0.000106689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343842 RMS 0.000364813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214350 RMS 0.000083009 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 --- -0.02288 0.00740 0.01740 0.01892 0.02039 Eigenvalues --- 0.02390 0.03235 0.03704 0.03712 0.04013 Eigenvalues --- 0.04159 0.04191 0.04426 0.04871 0.04954 Eigenvalues --- 0.04970 0.05185 0.05788 0.05983 0.06119 Eigenvalues --- 0.06773 0.06823 0.06832 0.09631 0.10116 Eigenvalues --- 0.10448 0.10543 0.12776 0.24740 0.24939 Eigenvalues --- 0.24976 0.26211 0.26953 0.27511 0.27962 Eigenvalues --- 0.28222 0.31698 0.32316 0.32473 0.33066 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 -0.31402 0.31389 -0.23654 0.23650 -0.23562 R21 R15 R25 R12 R22 1 0.23558 -0.16344 0.16343 -0.16066 0.16066 RFO step: Lambda0=1.701387989D-11 Lambda=-1.75848641D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071784 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R2 2.62512 -0.00004 0.00000 0.00032 0.00032 2.62544 R3 2.62513 -0.00004 0.00000 0.00032 0.00032 2.62544 R4 5.05020 0.00020 0.00000 0.00143 0.00143 5.05163 R5 5.24650 0.00004 0.00000 -0.00065 -0.00065 5.24585 R6 5.05019 0.00020 0.00000 0.00142 0.00142 5.05161 R7 5.24644 0.00004 0.00000 -0.00067 -0.00067 5.24577 R8 2.03035 -0.00006 0.00000 -0.00016 -0.00016 2.03019 R9 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R10 5.04927 0.00021 0.00000 0.00156 0.00156 5.05083 R11 3.81526 0.00007 0.00000 -0.00162 -0.00162 3.81364 R12 4.52326 -0.00009 0.00000 -0.00317 -0.00317 4.52009 R13 4.64988 -0.00006 0.00000 -0.00353 -0.00353 4.64635 R14 5.24371 0.00005 0.00000 -0.00022 -0.00022 5.24348 R15 4.52133 -0.00007 0.00000 -0.00280 -0.00280 4.51853 R16 4.65049 -0.00005 0.00000 -0.00349 -0.00349 4.64700 R17 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R18 2.03035 -0.00006 0.00000 -0.00016 -0.00016 2.03019 R19 5.04925 0.00021 0.00000 0.00155 0.00155 5.05080 R20 3.81532 0.00007 0.00000 -0.00164 -0.00164 3.81368 R21 4.64997 -0.00006 0.00000 -0.00355 -0.00355 4.64642 R22 4.52339 -0.00009 0.00000 -0.00321 -0.00321 4.52018 R23 4.65059 -0.00005 0.00000 -0.00351 -0.00351 4.64708 R24 5.24365 0.00005 0.00000 -0.00024 -0.00024 5.24340 R25 4.52145 -0.00007 0.00000 -0.00284 -0.00284 4.51861 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62506 -0.00004 0.00000 0.00032 0.00032 2.62538 R28 2.62507 -0.00004 0.00000 0.00032 0.00032 2.62539 R29 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 R30 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R31 2.03303 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03035 -0.00004 0.00000 -0.00016 -0.00016 2.03019 A1 2.06063 0.00008 0.00000 0.00049 0.00049 2.06112 A2 2.06062 0.00008 0.00000 0.00050 0.00050 2.06111 A3 1.90590 0.00007 0.00000 0.00082 0.00082 1.90672 A4 1.51116 0.00008 0.00000 0.00084 0.00084 1.51201 A5 1.90585 0.00007 0.00000 0.00083 0.00083 1.90668 A6 1.51111 0.00008 0.00000 0.00085 0.00085 1.51196 A7 2.10795 -0.00020 0.00000 -0.00157 -0.00157 2.10638 A8 1.68394 -0.00017 0.00000 -0.00162 -0.00162 1.68232 A9 1.87063 -0.00013 0.00000 -0.00154 -0.00154 1.86910 A10 1.68394 -0.00017 0.00000 -0.00162 -0.00162 1.68231 A11 1.87066 -0.00013 0.00000 -0.00154 -0.00154 1.86911 A12 0.93773 -0.00011 0.00000 -0.00059 -0.00059 0.93713 A13 1.04018 -0.00009 0.00000 -0.00045 -0.00045 1.03973 A14 1.04018 -0.00009 0.00000 -0.00045 -0.00045 1.03973 A15 0.95884 -0.00005 0.00000 -0.00033 -0.00033 0.95851 A16 2.07509 0.00007 0.00000 -0.00014 -0.00014 2.07494 A17 2.07452 -0.00005 0.00000 0.00045 0.00046 2.07498 A18 1.45762 0.00017 0.00000 0.00162 0.00162 1.45924 A19 2.21806 0.00013 0.00000 0.00187 0.00188 2.21993 A20 1.98616 0.00002 0.00000 0.00001 0.00001 1.98617 A21 2.14209 -0.00006 0.00000 -0.00034 -0.00034 2.14175 A22 1.43632 -0.00007 0.00000 -0.00056 -0.00056 1.43576 A23 2.29496 -0.00016 0.00000 -0.00153 -0.00153 2.29342 A24 1.49723 -0.00011 0.00000 -0.00102 -0.00102 1.49620 A25 1.52829 -0.00014 0.00000 -0.00205 -0.00205 1.52624 A26 0.86022 -0.00001 0.00000 0.00007 0.00007 0.86029 A27 0.85144 -0.00002 0.00000 0.00030 0.00030 0.85174 A28 0.75991 0.00003 0.00000 0.00057 0.00057 0.76048 A29 2.07452 -0.00005 0.00000 0.00046 0.00046 2.07498 A30 2.07507 0.00007 0.00000 -0.00014 -0.00014 2.07493 A31 1.45762 0.00017 0.00000 0.00163 0.00163 1.45925 A32 2.21801 0.00013 0.00000 0.00188 0.00189 2.21989 A33 1.98616 0.00002 0.00000 0.00001 0.00001 1.98617 A34 2.29500 -0.00016 0.00000 -0.00154 -0.00154 2.29346 A35 1.52829 -0.00014 0.00000 -0.00206 -0.00206 1.52623 A36 1.49730 -0.00011 0.00000 -0.00103 -0.00103 1.49627 A37 1.43640 -0.00007 0.00000 -0.00058 -0.00058 1.43582 A38 2.14212 -0.00006 0.00000 -0.00035 -0.00035 2.14177 A39 0.85143 -0.00002 0.00000 0.00031 0.00031 0.85174 A40 0.86021 -0.00001 0.00000 0.00007 0.00007 0.86028 A41 0.75989 0.00003 0.00000 0.00057 0.00057 0.76047 A42 0.93801 -0.00011 0.00000 -0.00064 -0.00064 0.93737 A43 1.04092 -0.00010 0.00000 -0.00060 -0.00060 1.04032 A44 1.90530 0.00007 0.00000 0.00078 0.00078 1.90608 A45 1.68433 -0.00017 0.00000 -0.00167 -0.00168 1.68265 A46 1.04092 -0.00010 0.00000 -0.00060 -0.00060 1.04032 A47 0.95997 -0.00008 0.00000 -0.00058 -0.00058 0.95939 A48 1.51035 0.00008 0.00000 0.00084 0.00084 1.51119 A49 1.87167 -0.00015 0.00000 -0.00173 -0.00173 1.86994 A50 1.90525 0.00007 0.00000 0.00079 0.00079 1.90604 A51 1.68434 -0.00017 0.00000 -0.00167 -0.00167 1.68266 A52 1.51030 0.00008 0.00000 0.00085 0.00085 1.51115 A53 1.87165 -0.00015 0.00000 -0.00172 -0.00172 1.86993 A54 2.06082 0.00008 0.00000 0.00042 0.00042 2.06124 A55 2.06080 0.00008 0.00000 0.00043 0.00043 2.06123 A56 2.10768 -0.00020 0.00000 -0.00149 -0.00149 2.10619 A57 0.86035 -0.00002 0.00000 0.00002 0.00002 0.86038 A58 0.85129 -0.00002 0.00000 0.00031 0.00031 0.85160 A59 1.45729 0.00017 0.00000 0.00167 0.00167 1.45896 A60 2.29442 -0.00016 0.00000 -0.00153 -0.00153 2.29289 A61 0.75995 0.00003 0.00000 0.00055 0.00055 0.76050 A62 2.14349 -0.00008 0.00000 -0.00061 -0.00061 2.14288 A63 1.49656 -0.00010 0.00000 -0.00097 -0.00097 1.49559 A64 2.21750 0.00014 0.00000 0.00193 0.00193 2.21944 A65 1.43758 -0.00010 0.00000 -0.00081 -0.00080 1.43678 A66 1.52800 -0.00014 0.00000 -0.00207 -0.00207 1.52592 A67 2.07472 0.00010 0.00000 -0.00001 -0.00001 2.07471 A68 2.07455 -0.00005 0.00000 0.00047 0.00047 2.07502 A69 1.98636 0.00000 0.00000 -0.00004 -0.00004 1.98631 A70 0.85129 -0.00002 0.00000 0.00031 0.00031 0.85160 A71 0.86035 -0.00002 0.00000 0.00003 0.00003 0.86037 A72 1.45729 0.00017 0.00000 0.00167 0.00167 1.45897 A73 2.29446 -0.00016 0.00000 -0.00154 -0.00154 2.29292 A74 0.75993 0.00003 0.00000 0.00056 0.00056 0.76049 A75 2.21746 0.00014 0.00000 0.00194 0.00194 2.21940 A76 1.52799 -0.00014 0.00000 -0.00208 -0.00208 1.52592 A77 1.43767 -0.00010 0.00000 -0.00082 -0.00082 1.43685 A78 1.49663 -0.00010 0.00000 -0.00098 -0.00098 1.49565 A79 2.14353 -0.00008 0.00000 -0.00062 -0.00062 2.14291 A80 2.07455 -0.00005 0.00000 0.00047 0.00047 2.07502 A81 2.07471 0.00010 0.00000 -0.00001 -0.00001 2.07470 A82 1.98635 0.00000 0.00000 -0.00004 -0.00004 1.98631 D1 2.87320 -0.00001 0.00000 -0.00008 -0.00008 2.87312 D2 0.32252 -0.00010 0.00000 -0.00067 -0.00067 0.32185 D3 -2.02185 0.00000 0.00000 -0.00007 -0.00007 -2.02192 D4 -1.61204 0.00005 0.00000 0.00036 0.00036 -1.61168 D5 -0.62210 -0.00009 0.00000 -0.00180 -0.00180 -0.62390 D6 3.11041 -0.00018 0.00000 -0.00239 -0.00239 3.10802 D7 0.76604 -0.00009 0.00000 -0.00179 -0.00179 0.76425 D8 1.17585 -0.00004 0.00000 -0.00136 -0.00136 1.17449 D9 -1.38846 0.00000 0.00000 0.00004 0.00004 -1.38841 D10 2.34405 -0.00009 0.00000 -0.00055 -0.00054 2.34350 D11 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00026 D12 0.40949 0.00005 0.00000 0.00049 0.00049 0.40998 D13 -1.74497 0.00004 0.00000 0.00024 0.00024 -1.74473 D14 1.98754 -0.00005 0.00000 -0.00035 -0.00035 1.98718 D15 -0.35683 0.00005 0.00000 0.00025 0.00025 -0.35658 D16 0.05298 0.00009 0.00000 0.00068 0.00068 0.05366 D17 -0.32257 0.00010 0.00000 0.00067 0.00067 -0.32190 D18 -2.87322 0.00001 0.00000 0.00007 0.00007 -2.87315 D19 2.02185 0.00000 0.00000 0.00007 0.00007 2.02191 D20 1.61194 -0.00004 0.00000 -0.00036 -0.00036 1.61159 D21 -3.11046 0.00018 0.00000 0.00240 0.00239 -3.10807 D22 0.62207 0.00009 0.00000 0.00180 0.00179 0.62387 D23 -0.76605 0.00009 0.00000 0.00179 0.00179 -0.76426 D24 -1.17595 0.00004 0.00000 0.00137 0.00137 -1.17458 D25 -2.34414 0.00009 0.00000 0.00055 0.00055 -2.34359 D26 1.38839 0.00000 0.00000 -0.00005 -0.00005 1.38834 D27 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D28 -0.40963 -0.00005 0.00000 -0.00048 -0.00048 -0.41011 D29 -1.98765 0.00005 0.00000 0.00036 0.00036 -1.98729 D30 1.74488 -0.00004 0.00000 -0.00024 -0.00024 1.74464 D31 0.35676 -0.00005 0.00000 -0.00024 -0.00024 0.35652 D32 -0.05314 -0.00009 0.00000 -0.00067 -0.00067 -0.05381 D33 2.46210 0.00003 0.00000 0.00031 0.00031 2.46241 D34 1.43527 -0.00002 0.00000 -0.00031 -0.00031 1.43496 D35 -2.14289 -0.00003 0.00000 0.00004 0.00004 -2.14285 D36 1.99003 -0.00007 0.00000 -0.00158 -0.00158 1.98845 D37 -1.67872 0.00007 0.00000 0.00037 0.00037 -1.67835 D38 -2.70555 0.00001 0.00000 -0.00025 -0.00025 -2.70580 D39 -0.00052 0.00000 0.00000 0.00010 0.00010 -0.00042 D40 -2.15079 -0.00003 0.00000 -0.00152 -0.00152 -2.15231 D41 -2.07303 0.00005 0.00000 0.00066 0.00066 -2.07237 D42 -3.09986 -0.00001 0.00000 0.00004 0.00004 -3.09982 D43 -0.39483 -0.00002 0.00000 0.00039 0.00039 -0.39444 D44 -2.54510 -0.00005 0.00000 -0.00123 -0.00123 -2.54633 D45 -2.53154 0.00004 0.00000 0.00057 0.00057 -2.53097 D46 2.72481 -0.00001 0.00000 -0.00004 -0.00004 2.72477 D47 -0.85334 -0.00002 0.00000 0.00031 0.00031 -0.85304 D48 -3.00361 -0.00006 0.00000 -0.00132 -0.00132 -3.00493 D49 -1.43530 0.00002 0.00000 0.00031 0.00031 -1.43499 D50 -2.46211 -0.00004 0.00000 -0.00032 -0.00032 -2.46243 D51 2.14298 0.00003 0.00000 -0.00005 -0.00005 2.14293 D52 -1.98992 0.00007 0.00000 0.00157 0.00157 -1.98834 D53 2.70552 -0.00001 0.00000 0.00025 0.00025 2.70577 D54 1.67870 -0.00007 0.00000 -0.00037 -0.00037 1.67833 D55 0.00061 0.00000 0.00000 -0.00011 -0.00011 0.00050 D56 2.15090 0.00003 0.00000 0.00152 0.00152 2.15242 D57 3.09974 0.00001 0.00000 -0.00003 -0.00003 3.09971 D58 2.07292 -0.00005 0.00000 -0.00065 -0.00065 2.07227 D59 0.39483 0.00002 0.00000 -0.00039 -0.00039 0.39444 D60 2.54512 0.00005 0.00000 0.00124 0.00123 2.54635 D61 -2.72494 0.00001 0.00000 0.00005 0.00005 -2.72489 D62 2.53143 -0.00004 0.00000 -0.00057 -0.00057 2.53086 D63 0.85334 0.00003 0.00000 -0.00031 -0.00031 0.85303 D64 3.00363 0.00006 0.00000 0.00132 0.00132 3.00495 D65 -0.39417 -0.00002 0.00000 0.00027 0.00027 -0.39390 D66 -0.85260 -0.00003 0.00000 0.00015 0.00015 -0.85245 D67 -2.14194 -0.00004 0.00000 -0.00005 -0.00005 -2.14199 D68 0.00061 0.00000 0.00000 -0.00011 -0.00011 0.00050 D69 -2.54495 -0.00005 0.00000 -0.00129 -0.00129 -2.54624 D70 -3.00339 -0.00006 0.00000 -0.00140 -0.00140 -3.00479 D71 1.99046 -0.00007 0.00000 -0.00161 -0.00160 1.98885 D72 -2.15018 -0.00003 0.00000 -0.00166 -0.00166 -2.15184 D73 -2.07274 0.00004 0.00000 0.00057 0.00057 -2.07217 D74 -2.53118 0.00004 0.00000 0.00045 0.00045 -2.53073 D75 2.46267 0.00003 0.00000 0.00025 0.00025 2.46292 D76 -1.67797 0.00006 0.00000 0.00019 0.00019 -1.67778 D77 -3.09952 -0.00001 0.00000 -0.00005 -0.00005 -3.09957 D78 2.72523 -0.00002 0.00000 -0.00017 -0.00017 2.72506 D79 1.43590 -0.00002 0.00000 -0.00037 -0.00037 1.43552 D80 -2.70474 0.00001 0.00000 -0.00043 -0.00043 -2.70517 D81 2.02583 0.00007 0.00000 0.00102 0.00102 2.02685 D82 0.90493 -0.00005 0.00000 -0.00068 -0.00068 0.90425 D83 0.39417 0.00002 0.00000 -0.00027 -0.00027 0.39390 D84 0.85260 0.00003 0.00000 -0.00015 -0.00015 0.85244 D85 2.14203 0.00004 0.00000 0.00004 0.00004 2.14207 D86 -0.00052 0.00000 0.00000 0.00010 0.00010 -0.00042 D87 2.54498 0.00005 0.00000 0.00129 0.00129 2.54626 D88 3.00341 0.00006 0.00000 0.00141 0.00140 3.00481 D89 -1.99034 0.00007 0.00000 0.00160 0.00159 -1.98875 D90 2.15029 0.00003 0.00000 0.00166 0.00166 2.15194 D91 3.09939 0.00001 0.00000 0.00006 0.00006 3.09946 D92 -2.72536 0.00002 0.00000 0.00018 0.00018 -2.72518 D93 -1.43593 0.00002 0.00000 0.00037 0.00037 -1.43556 D94 2.70471 -0.00001 0.00000 0.00043 0.00043 2.70514 D95 2.07264 -0.00004 0.00000 -0.00056 -0.00056 2.07208 D96 2.53107 -0.00004 0.00000 -0.00045 -0.00045 2.53063 D97 -2.46268 -0.00003 0.00000 -0.00026 -0.00026 -2.46293 D98 1.67795 -0.00006 0.00000 -0.00020 -0.00020 1.67776 D99 -2.02592 -0.00007 0.00000 -0.00102 -0.00102 -2.02694 D100 -0.90485 0.00005 0.00000 0.00067 0.00067 -0.90418 D101 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D102 0.41014 0.00005 0.00000 0.00038 0.00038 0.41052 D103 -1.38891 0.00000 0.00000 0.00013 0.00013 -1.38878 D104 2.34379 -0.00009 0.00000 -0.00062 -0.00062 2.34317 D105 -0.35616 0.00004 0.00000 0.00011 0.00011 -0.35605 D106 0.05370 0.00009 0.00000 0.00054 0.00054 0.05424 D107 -1.74534 0.00005 0.00000 0.00029 0.00029 -1.74506 D108 1.98735 -0.00005 0.00000 -0.00046 -0.00046 1.98689 D109 -2.02086 0.00000 0.00000 -0.00007 -0.00007 -2.02094 D110 -1.61099 0.00005 0.00000 0.00035 0.00035 -1.61064 D111 2.87314 0.00000 0.00000 0.00010 0.00010 2.87325 D112 0.32265 -0.00009 0.00000 -0.00064 -0.00064 0.32201 D113 0.76743 -0.00010 0.00000 -0.00202 -0.00202 0.76540 D114 1.17729 -0.00005 0.00000 -0.00160 -0.00159 1.17570 D115 -0.62176 -0.00009 0.00000 -0.00185 -0.00185 -0.62360 D116 3.11094 -0.00019 0.00000 -0.00259 -0.00259 3.10835 D117 -0.00032 0.00000 0.00000 0.00006 0.00006 -0.00026 D118 -0.41028 -0.00005 0.00000 -0.00037 -0.00037 -0.41065 D119 -2.34388 0.00009 0.00000 0.00063 0.00062 -2.34325 D120 1.38885 0.00000 0.00000 -0.00013 -0.00013 1.38872 D121 0.35610 -0.00004 0.00000 -0.00010 -0.00010 0.35599 D122 -0.05387 -0.00009 0.00000 -0.00052 -0.00052 -0.05439 D123 -1.98747 0.00005 0.00000 0.00047 0.00047 -1.98700 D124 1.74526 -0.00005 0.00000 -0.00029 -0.00029 1.74497 D125 2.02086 0.00000 0.00000 0.00007 0.00007 2.02093 D126 1.61090 -0.00005 0.00000 -0.00035 -0.00035 1.61055 D127 -0.32270 0.00009 0.00000 0.00064 0.00064 -0.32206 D128 -2.87316 0.00000 0.00000 -0.00011 -0.00011 -2.87327 D129 -0.76743 0.00010 0.00000 0.00202 0.00202 -0.76541 D130 -1.17739 0.00005 0.00000 0.00160 0.00160 -1.17579 D131 -3.11099 0.00019 0.00000 0.00259 0.00259 -3.10840 D132 0.62173 0.00009 0.00000 0.00184 0.00184 0.62357 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-8.784529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403008 -0.000010 0.306403 2 1 0 1.770984 -0.000037 1.317482 3 6 0 0.980949 1.207332 -0.236193 4 1 0 0.849737 1.280581 -1.299961 5 1 0 1.300413 2.124845 0.226049 6 6 0 0.980944 -1.207330 -0.236244 7 1 0 1.300440 -2.124865 0.225930 8 1 0 0.849705 -1.280516 -1.300014 9 6 0 -1.402559 -0.000005 -0.306787 10 1 0 -1.769584 -0.000031 -1.318208 11 6 0 -0.981038 1.207244 0.236353 12 1 0 -0.850804 1.280083 1.300268 13 1 0 -1.300165 2.124842 -0.225956 14 6 0 -0.981041 -1.207235 0.236404 15 1 0 -1.300206 -2.124853 -0.225839 16 1 0 -0.850784 -1.280012 1.300321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075959 0.000000 3 C 1.389324 2.120331 0.000000 4 H 2.127541 3.056091 1.074330 0.000000 5 H 2.128847 2.434704 1.075897 1.801276 0.000000 6 C 1.389325 2.120326 2.414662 2.708950 3.379225 7 H 2.128850 2.434705 3.379226 3.758795 4.249709 8 H 2.127537 3.056087 2.708935 2.561098 3.758788 9 C 2.871796 3.565057 2.672782 2.774732 3.479219 10 H 3.564366 4.413897 3.192792 2.915673 4.040385 11 C 2.673209 3.193743 2.018092 2.391104 2.459088 12 H 2.775982 2.917666 2.391929 3.106933 2.548589 13 H 3.479304 4.040950 2.458742 2.547223 2.639568 14 C 2.673197 3.193697 3.146886 3.449840 4.038303 15 H 3.479311 4.040902 4.038222 4.168091 5.002734 16 H 2.775942 2.917584 3.450073 4.026149 4.168304 6 7 8 9 10 6 C 0.000000 7 H 1.075896 0.000000 8 H 1.074331 1.801275 0.000000 9 C 2.672769 3.479227 2.774690 0.000000 10 H 3.192745 4.040338 2.915588 1.075955 0.000000 11 C 3.146885 4.038341 3.449782 1.389293 2.120373 12 H 3.450129 4.168419 4.026148 2.127366 3.056021 13 H 4.038185 5.002735 4.167974 2.128848 2.434842 14 C 2.018113 2.459127 2.391146 1.389294 2.120368 15 H 2.458781 2.639593 2.547327 2.128851 2.434842 16 H 2.391974 2.548696 3.106993 2.127362 3.056017 11 12 13 14 15 11 C 0.000000 12 H 1.074328 0.000000 13 H 1.075899 1.801362 0.000000 14 C 2.414479 2.708416 3.379106 0.000000 15 H 3.379107 3.758264 4.249695 1.075898 0.000000 16 H 2.708401 2.560095 3.758257 1.074329 1.801360 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 -1.408949 -0.000010 -0.277671 2 1 0 -1.797513 -0.000037 -1.281018 3 6 0 -0.975888 1.207333 0.256186 4 1 0 -0.822961 1.280582 1.317049 5 1 0 -1.304732 2.124845 -0.199431 6 6 0 -0.975883 -1.207329 0.256236 7 1 0 -1.304759 -2.124864 -0.199312 8 1 0 -0.822930 -1.280516 1.317102 9 6 0 1.408565 -0.000006 0.278050 10 1 0 1.796185 -0.000033 1.281757 11 6 0 0.976031 1.207243 -0.256362 12 1 0 0.824080 1.280082 -1.317393 13 1 0 1.304542 2.124841 0.199328 14 6 0 0.976032 -1.207236 -0.256413 15 1 0 1.304577 -2.124854 0.199210 16 1 0 0.824057 -1.280013 -1.317445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5850230 4.0454834 2.4744065 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8300014310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619305813 A.U. after 13 cycles Convg = 0.1799D-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 0.000745086 -0.000002676 0.000316034 2 1 0.000208029 0.000000589 -0.000094813 3 6 0.000201791 -0.000417996 -0.000194312 4 1 0.000038414 -0.000021142 0.000035086 5 1 -0.000327780 0.000166395 0.000111137 6 6 0.000204438 0.000421066 -0.000193487 7 1 -0.000329680 -0.000166754 0.000112732 8 1 0.000036479 0.000020524 0.000036115 9 6 -0.000815333 -0.000002693 -0.000277596 10 1 -0.000208962 0.000000587 0.000093226 11 6 -0.000210797 -0.000416149 0.000166133 12 1 0.000010865 -0.000002041 -0.000037114 13 1 0.000323092 0.000165026 -0.000099345 14 6 -0.000213554 0.000419278 0.000165227 15 1 0.000324949 -0.000165391 -0.000100876 16 1 0.000012965 0.000001378 -0.000038146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815333 RMS 0.000253959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140013 RMS 0.000058841 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 0.01498 0.01738 0.01893 0.02039 Eigenvalues --- 0.02392 0.02735 0.03252 0.03704 0.04012 Eigenvalues --- 0.04111 0.04158 0.04215 0.04474 0.04954 Eigenvalues --- 0.04965 0.05181 0.05305 0.05790 0.05984 Eigenvalues --- 0.06117 0.06815 0.06839 0.09635 0.10058 Eigenvalues --- 0.10351 0.10545 0.11602 0.24750 0.24942 Eigenvalues --- 0.24984 0.26006 0.26958 0.27522 0.27790 Eigenvalues --- 0.28223 0.31691 0.32321 0.32459 0.33066 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 -0.31433 0.31369 -0.23670 0.23618 -0.23578 R21 R15 R25 R12 R22 1 0.23525 -0.16364 0.16316 -0.16086 0.16037 RFO step: Lambda0=1.169161816D-11 Lambda=-2.64864262D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148255 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03327 -0.00002 0.00000 -0.00015 -0.00015 2.03312 R2 2.62544 -0.00006 0.00000 0.00024 0.00024 2.62568 R3 2.62544 -0.00006 0.00000 0.00023 0.00023 2.62567 R4 5.05163 0.00013 0.00000 0.00398 0.00399 5.05562 R5 5.24585 0.00003 0.00000 -0.00012 -0.00012 5.24573 R6 5.05161 0.00013 0.00000 0.00398 0.00398 5.05559 R7 5.24577 0.00003 0.00000 -0.00015 -0.00015 5.24562 R8 2.03019 -0.00004 0.00000 -0.00020 -0.00020 2.02999 R9 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R10 5.05083 0.00014 0.00000 0.00432 0.00433 5.05515 R11 3.81364 0.00007 0.00000 -0.00091 -0.00091 3.81273 R12 4.52009 -0.00003 0.00000 -0.00401 -0.00401 4.51608 R13 4.64635 -0.00003 0.00000 -0.00609 -0.00610 4.64025 R14 5.24348 0.00004 0.00000 0.00106 0.00106 5.24455 R15 4.51853 -0.00002 0.00000 -0.00311 -0.00311 4.51542 R16 4.64700 -0.00003 0.00000 -0.00613 -0.00613 4.64087 R17 2.03315 0.00008 0.00000 0.00016 0.00016 2.03331 R18 2.03019 -0.00004 0.00000 -0.00021 -0.00020 2.02999 R19 5.05080 0.00014 0.00000 0.00432 0.00432 5.05513 R20 3.81368 0.00007 0.00000 -0.00094 -0.00094 3.81274 R21 4.64642 -0.00003 0.00000 -0.00614 -0.00614 4.64028 R22 4.52018 -0.00003 0.00000 -0.00409 -0.00409 4.51609 R23 4.64708 -0.00003 0.00000 -0.00618 -0.00618 4.64089 R24 5.24340 0.00004 0.00000 0.00103 0.00103 5.24444 R25 4.51861 -0.00002 0.00000 -0.00318 -0.00319 4.51542 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62538 -0.00006 0.00000 0.00026 0.00025 2.62564 R28 2.62539 -0.00006 0.00000 0.00025 0.00025 2.62563 R29 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02996 R30 2.03315 0.00007 0.00000 0.00015 0.00016 2.03331 R31 2.03315 0.00008 0.00000 0.00015 0.00016 2.03331 R32 2.03019 -0.00003 0.00000 -0.00023 -0.00022 2.02996 A1 2.06112 0.00006 0.00000 0.00115 0.00115 2.06227 A2 2.06111 0.00006 0.00000 0.00116 0.00116 2.06227 A3 1.90672 0.00005 0.00000 0.00198 0.00199 1.90871 A4 1.51201 0.00006 0.00000 0.00211 0.00212 1.51412 A5 1.90668 0.00005 0.00000 0.00200 0.00200 1.90868 A6 1.51196 0.00006 0.00000 0.00213 0.00213 1.51409 A7 2.10638 -0.00014 0.00000 -0.00309 -0.00309 2.10328 A8 1.68232 -0.00012 0.00000 -0.00313 -0.00314 1.67919 A9 1.86910 -0.00009 0.00000 -0.00300 -0.00300 1.86609 A10 1.68231 -0.00012 0.00000 -0.00313 -0.00314 1.67918 A11 1.86911 -0.00009 0.00000 -0.00301 -0.00301 1.86610 A12 0.93713 -0.00009 0.00000 -0.00153 -0.00153 0.93560 A13 1.03973 -0.00007 0.00000 -0.00131 -0.00131 1.03841 A14 1.03973 -0.00007 0.00000 -0.00131 -0.00132 1.03841 A15 0.95851 -0.00005 0.00000 -0.00114 -0.00114 0.95737 A16 2.07494 0.00004 0.00000 -0.00029 -0.00030 2.07465 A17 2.07498 -0.00003 0.00000 0.00139 0.00140 2.07638 A18 1.45924 0.00012 0.00000 0.00314 0.00315 1.46239 A19 2.21993 0.00009 0.00000 0.00339 0.00339 2.22332 A20 1.98617 0.00001 0.00000 0.00001 0.00000 1.98617 A21 2.14175 -0.00004 0.00000 -0.00069 -0.00069 2.14105 A22 1.43576 -0.00004 0.00000 -0.00078 -0.00078 1.43498 A23 2.29342 -0.00012 0.00000 -0.00399 -0.00399 2.28943 A24 1.49620 -0.00008 0.00000 -0.00244 -0.00244 1.49377 A25 1.52624 -0.00010 0.00000 -0.00491 -0.00491 1.52133 A26 0.86029 -0.00001 0.00000 -0.00026 -0.00026 0.86003 A27 0.85174 -0.00002 0.00000 0.00042 0.00042 0.85216 A28 0.76048 0.00001 0.00000 0.00088 0.00088 0.76136 A29 2.07498 -0.00003 0.00000 0.00140 0.00141 2.07639 A30 2.07493 0.00005 0.00000 -0.00029 -0.00029 2.07464 A31 1.45925 0.00012 0.00000 0.00315 0.00315 1.46240 A32 2.21989 0.00009 0.00000 0.00340 0.00341 2.22330 A33 1.98617 0.00001 0.00000 0.00001 0.00001 1.98617 A34 2.29346 -0.00012 0.00000 -0.00401 -0.00401 2.28945 A35 1.52623 -0.00010 0.00000 -0.00492 -0.00492 1.52131 A36 1.49627 -0.00008 0.00000 -0.00246 -0.00246 1.49381 A37 1.43582 -0.00004 0.00000 -0.00082 -0.00081 1.43501 A38 2.14177 -0.00004 0.00000 -0.00071 -0.00071 2.14106 A39 0.85174 -0.00002 0.00000 0.00042 0.00042 0.85216 A40 0.86028 -0.00001 0.00000 -0.00025 -0.00026 0.86003 A41 0.76047 0.00001 0.00000 0.00089 0.00089 0.76136 A42 0.93737 -0.00009 0.00000 -0.00167 -0.00167 0.93570 A43 1.04032 -0.00008 0.00000 -0.00168 -0.00168 1.03864 A44 1.90608 0.00005 0.00000 0.00196 0.00196 1.90804 A45 1.68265 -0.00012 0.00000 -0.00328 -0.00328 1.67938 A46 1.04032 -0.00008 0.00000 -0.00168 -0.00168 1.03863 A47 0.95939 -0.00007 0.00000 -0.00172 -0.00172 0.95766 A48 1.51119 0.00006 0.00000 0.00217 0.00217 1.51337 A49 1.86994 -0.00011 0.00000 -0.00347 -0.00347 1.86647 A50 1.90604 0.00005 0.00000 0.00197 0.00198 1.90802 A51 1.68266 -0.00012 0.00000 -0.00328 -0.00328 1.67939 A52 1.51115 0.00006 0.00000 0.00218 0.00219 1.51334 A53 1.86993 -0.00011 0.00000 -0.00346 -0.00346 1.86646 A54 2.06124 0.00006 0.00000 0.00096 0.00096 2.06220 A55 2.06123 0.00006 0.00000 0.00097 0.00097 2.06220 A56 2.10619 -0.00014 0.00000 -0.00287 -0.00288 2.10332 A57 0.86038 -0.00002 0.00000 -0.00033 -0.00034 0.86004 A58 0.85160 -0.00002 0.00000 0.00046 0.00046 0.85206 A59 1.45896 0.00012 0.00000 0.00326 0.00327 1.46223 A60 2.29289 -0.00012 0.00000 -0.00390 -0.00391 2.28898 A61 0.76050 0.00002 0.00000 0.00082 0.00082 0.76133 A62 2.14288 -0.00005 0.00000 -0.00134 -0.00134 2.14155 A63 1.49559 -0.00007 0.00000 -0.00228 -0.00228 1.49331 A64 2.21944 0.00009 0.00000 0.00356 0.00356 2.22300 A65 1.43678 -0.00006 0.00000 -0.00133 -0.00133 1.43545 A66 1.52592 -0.00010 0.00000 -0.00489 -0.00489 1.52103 A67 2.07471 0.00007 0.00000 -0.00010 -0.00010 2.07460 A68 2.07502 -0.00003 0.00000 0.00140 0.00141 2.07643 A69 1.98631 0.00000 0.00000 -0.00002 -0.00003 1.98629 A70 0.85160 -0.00002 0.00000 0.00046 0.00046 0.85206 A71 0.86037 -0.00002 0.00000 -0.00033 -0.00033 0.86004 A72 1.45897 0.00012 0.00000 0.00327 0.00327 1.46224 A73 2.29292 -0.00012 0.00000 -0.00392 -0.00392 2.28899 A74 0.76049 0.00002 0.00000 0.00083 0.00083 0.76132 A75 2.21940 0.00009 0.00000 0.00358 0.00358 2.22298 A76 1.52592 -0.00010 0.00000 -0.00490 -0.00490 1.52101 A77 1.43685 -0.00006 0.00000 -0.00137 -0.00137 1.43548 A78 1.49565 -0.00007 0.00000 -0.00231 -0.00230 1.49335 A79 2.14291 -0.00005 0.00000 -0.00136 -0.00136 2.14155 A80 2.07502 -0.00003 0.00000 0.00140 0.00141 2.07644 A81 2.07470 0.00007 0.00000 -0.00010 -0.00010 2.07460 A82 1.98631 0.00000 0.00000 -0.00001 -0.00002 1.98629 D1 2.87312 -0.00002 0.00000 -0.00082 -0.00082 2.87230 D2 0.32185 -0.00008 0.00000 -0.00284 -0.00283 0.31902 D3 -2.02192 -0.00001 0.00000 -0.00064 -0.00065 -2.02256 D4 -1.61168 0.00002 0.00000 0.00029 0.00029 -1.61139 D5 -0.62390 -0.00006 0.00000 -0.00302 -0.00302 -0.62692 D6 3.10802 -0.00013 0.00000 -0.00504 -0.00503 3.10298 D7 0.76425 -0.00005 0.00000 -0.00285 -0.00285 0.76141 D8 1.17449 -0.00002 0.00000 -0.00192 -0.00191 1.17258 D9 -1.38841 -0.00001 0.00000 -0.00002 -0.00001 -1.38843 D10 2.34350 -0.00008 0.00000 -0.00203 -0.00203 2.34147 D11 -0.00026 0.00000 0.00000 0.00016 0.00016 -0.00010 D12 0.40998 0.00003 0.00000 0.00109 0.00109 0.41107 D13 -1.74473 0.00002 0.00000 0.00043 0.00043 -1.74430 D14 1.98718 -0.00005 0.00000 -0.00159 -0.00159 1.98560 D15 -0.35658 0.00003 0.00000 0.00060 0.00060 -0.35598 D16 0.05366 0.00006 0.00000 0.00154 0.00153 0.05519 D17 -0.32190 0.00008 0.00000 0.00285 0.00285 -0.31905 D18 -2.87315 0.00002 0.00000 0.00080 0.00080 -2.87234 D19 2.02191 0.00001 0.00000 0.00064 0.00064 2.02256 D20 1.61159 -0.00002 0.00000 -0.00027 -0.00027 1.61131 D21 -3.10807 0.00013 0.00000 0.00506 0.00505 -3.10302 D22 0.62387 0.00006 0.00000 0.00301 0.00301 0.62687 D23 -0.76426 0.00005 0.00000 0.00285 0.00284 -0.76141 D24 -1.17458 0.00002 0.00000 0.00194 0.00193 -1.17265 D25 -2.34359 0.00008 0.00000 0.00206 0.00206 -2.34153 D26 1.38834 0.00001 0.00000 0.00002 0.00001 1.38836 D27 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D28 -0.41011 -0.00003 0.00000 -0.00106 -0.00106 -0.41117 D29 -1.98729 0.00005 0.00000 0.00162 0.00162 -1.98567 D30 1.74464 -0.00002 0.00000 -0.00042 -0.00042 1.74422 D31 0.35652 -0.00003 0.00000 -0.00059 -0.00058 0.35593 D32 -0.05381 -0.00006 0.00000 -0.00150 -0.00150 -0.05531 D33 2.46241 0.00002 0.00000 0.00046 0.00046 2.46288 D34 1.43496 -0.00002 0.00000 -0.00065 -0.00065 1.43431 D35 -2.14285 -0.00003 0.00000 -0.00019 -0.00019 -2.14304 D36 1.98845 -0.00005 0.00000 -0.00363 -0.00362 1.98483 D37 -1.67835 0.00005 0.00000 0.00094 0.00094 -1.67741 D38 -2.70580 0.00001 0.00000 -0.00017 -0.00017 -2.70598 D39 -0.00042 0.00000 0.00000 0.00028 0.00028 -0.00014 D40 -2.15231 -0.00002 0.00000 -0.00315 -0.00314 -2.15546 D41 -2.07237 0.00003 0.00000 0.00129 0.00129 -2.07108 D42 -3.09982 -0.00001 0.00000 0.00018 0.00018 -3.09964 D43 -0.39444 -0.00002 0.00000 0.00063 0.00063 -0.39381 D44 -2.54633 -0.00004 0.00000 -0.00280 -0.00279 -2.54912 D45 -2.53097 0.00003 0.00000 0.00107 0.00107 -2.52990 D46 2.72477 -0.00002 0.00000 -0.00004 -0.00005 2.72472 D47 -0.85304 -0.00002 0.00000 0.00041 0.00041 -0.85263 D48 -3.00493 -0.00005 0.00000 -0.00302 -0.00302 -3.00794 D49 -1.43499 0.00002 0.00000 0.00065 0.00065 -1.43434 D50 -2.46243 -0.00002 0.00000 -0.00047 -0.00047 -2.46290 D51 2.14293 0.00003 0.00000 0.00016 0.00016 2.14309 D52 -1.98834 0.00005 0.00000 0.00360 0.00359 -1.98475 D53 2.70577 -0.00001 0.00000 0.00018 0.00018 2.70595 D54 1.67833 -0.00005 0.00000 -0.00095 -0.00094 1.67739 D55 0.00050 0.00000 0.00000 -0.00031 -0.00031 0.00019 D56 2.15242 0.00002 0.00000 0.00313 0.00312 2.15554 D57 3.09971 0.00001 0.00000 -0.00014 -0.00014 3.09956 D58 2.07227 -0.00003 0.00000 -0.00127 -0.00127 2.07100 D59 0.39444 0.00002 0.00000 -0.00063 -0.00063 0.39381 D60 2.54635 0.00004 0.00000 0.00281 0.00280 2.54915 D61 -2.72489 0.00002 0.00000 0.00008 0.00008 -2.72481 D62 2.53086 -0.00003 0.00000 -0.00105 -0.00105 2.52982 D63 0.85303 0.00002 0.00000 -0.00041 -0.00041 0.85262 D64 3.00495 0.00005 0.00000 0.00303 0.00302 3.00797 D65 -0.39390 -0.00002 0.00000 0.00028 0.00029 -0.39361 D66 -0.85245 -0.00003 0.00000 0.00000 0.00000 -0.85245 D67 -2.14199 -0.00003 0.00000 -0.00050 -0.00049 -2.14248 D68 0.00050 0.00000 0.00000 -0.00031 -0.00031 0.00019 D69 -2.54624 -0.00004 0.00000 -0.00299 -0.00298 -2.54922 D70 -3.00479 -0.00005 0.00000 -0.00327 -0.00326 -3.00805 D71 1.98885 -0.00005 0.00000 -0.00376 -0.00376 1.98510 D72 -2.15184 -0.00003 0.00000 -0.00358 -0.00357 -2.15541 D73 -2.07217 0.00003 0.00000 0.00108 0.00109 -2.07109 D74 -2.53073 0.00002 0.00000 0.00080 0.00080 -2.52993 D75 2.46292 0.00002 0.00000 0.00031 0.00031 2.46323 D76 -1.67778 0.00005 0.00000 0.00049 0.00049 -1.67728 D77 -3.09957 -0.00001 0.00000 -0.00009 -0.00009 -3.09966 D78 2.72506 -0.00002 0.00000 -0.00037 -0.00037 2.72469 D79 1.43552 -0.00002 0.00000 -0.00086 -0.00087 1.43466 D80 -2.70517 0.00001 0.00000 -0.00068 -0.00068 -2.70585 D81 2.02685 0.00005 0.00000 0.00215 0.00215 2.02900 D82 0.90425 -0.00003 0.00000 -0.00131 -0.00131 0.90294 D83 0.39390 0.00002 0.00000 -0.00028 -0.00028 0.39361 D84 0.85244 0.00003 0.00000 0.00000 0.00000 0.85244 D85 2.14207 0.00003 0.00000 0.00047 0.00046 2.14253 D86 -0.00042 0.00000 0.00000 0.00028 0.00028 -0.00014 D87 2.54626 0.00004 0.00000 0.00299 0.00298 2.54925 D88 3.00481 0.00005 0.00000 0.00327 0.00327 3.00808 D89 -1.98875 0.00005 0.00000 0.00374 0.00373 -1.98502 D90 2.15194 0.00003 0.00000 0.00356 0.00355 2.15550 D91 3.09946 0.00001 0.00000 0.00012 0.00012 3.09958 D92 -2.72518 0.00002 0.00000 0.00040 0.00040 -2.72478 D93 -1.43556 0.00002 0.00000 0.00087 0.00087 -1.43469 D94 2.70514 -0.00001 0.00000 0.00068 0.00069 2.70583 D95 2.07208 -0.00003 0.00000 -0.00106 -0.00106 2.07101 D96 2.53063 -0.00002 0.00000 -0.00078 -0.00078 2.52984 D97 -2.46293 -0.00002 0.00000 -0.00032 -0.00032 -2.46325 D98 1.67776 -0.00005 0.00000 -0.00050 -0.00050 1.67726 D99 -2.02694 -0.00005 0.00000 -0.00213 -0.00213 -2.02907 D100 -0.90418 0.00003 0.00000 0.00129 0.00129 -0.90289 D101 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D102 0.41052 0.00003 0.00000 0.00078 0.00078 0.41130 D103 -1.38878 -0.00001 0.00000 0.00016 0.00017 -1.38862 D104 2.34317 -0.00008 0.00000 -0.00216 -0.00215 2.34102 D105 -0.35605 0.00003 0.00000 0.00023 0.00023 -0.35583 D106 0.05424 0.00006 0.00000 0.00115 0.00115 0.05539 D107 -1.74506 0.00002 0.00000 0.00054 0.00054 -1.74452 D108 1.98689 -0.00005 0.00000 -0.00178 -0.00178 1.98511 D109 -2.02094 -0.00001 0.00000 -0.00076 -0.00076 -2.02169 D110 -1.61064 0.00003 0.00000 0.00017 0.00017 -1.61047 D111 2.87325 -0.00001 0.00000 -0.00044 -0.00044 2.87280 D112 0.32201 -0.00008 0.00000 -0.00276 -0.00276 0.31925 D113 0.76540 -0.00006 0.00000 -0.00350 -0.00350 0.76190 D114 1.17570 -0.00002 0.00000 -0.00258 -0.00257 1.17313 D115 -0.62360 -0.00006 0.00000 -0.00319 -0.00319 -0.62679 D116 3.10835 -0.00013 0.00000 -0.00551 -0.00550 3.10285 D117 -0.00026 0.00000 0.00000 0.00016 0.00016 -0.00010 D118 -0.41065 -0.00003 0.00000 -0.00074 -0.00075 -0.41139 D119 -2.34325 0.00008 0.00000 0.00218 0.00218 -2.34107 D120 1.38872 0.00001 0.00000 -0.00017 -0.00017 1.38855 D121 0.35599 -0.00003 0.00000 -0.00021 -0.00021 0.35578 D122 -0.05439 -0.00006 0.00000 -0.00112 -0.00112 -0.05551 D123 -1.98700 0.00005 0.00000 0.00181 0.00181 -1.98519 D124 1.74497 -0.00002 0.00000 -0.00054 -0.00054 1.74443 D125 2.02093 0.00001 0.00000 0.00075 0.00075 2.02169 D126 1.61055 -0.00003 0.00000 -0.00015 -0.00015 1.61040 D127 -0.32206 0.00008 0.00000 0.00278 0.00277 -0.31929 D128 -2.87327 0.00001 0.00000 0.00043 0.00043 -2.87285 D129 -0.76541 0.00006 0.00000 0.00350 0.00350 -0.76191 D130 -1.17579 0.00002 0.00000 0.00260 0.00259 -1.17320 D131 -3.10840 0.00013 0.00000 0.00553 0.00552 -3.10288 D132 0.62357 0.00006 0.00000 0.00318 0.00317 0.62674 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008548 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-1.324565D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405772 -0.000010 0.307472 2 1 0 1.775074 -0.000026 1.317984 3 6 0 0.980872 1.206374 -0.235361 4 1 0 0.849152 1.278707 -1.299021 5 1 0 1.296303 2.125529 0.226589 6 6 0 0.980862 -1.206372 -0.235396 7 1 0 1.296306 -2.125548 0.226502 8 1 0 0.849103 -1.278656 -1.299054 9 6 0 -1.405642 -0.000005 -0.307532 10 1 0 -1.774108 -0.000019 -1.318352 11 6 0 -0.981026 1.206370 0.235487 12 1 0 -0.849729 1.278634 1.299192 13 1 0 -1.296103 2.125541 -0.226667 14 6 0 -0.981025 -1.206361 0.235521 15 1 0 -1.296122 -2.125550 -0.226581 16 1 0 -0.849689 -1.278577 1.299224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075881 0.000000 3 C 1.389449 2.121094 0.000000 4 H 2.127384 3.056338 1.074223 0.000000 5 H 2.129892 2.436873 1.075983 1.801260 0.000000 6 C 1.389447 2.121092 2.412746 2.706338 3.378535 7 H 2.129895 2.436883 3.378539 3.757143 4.251077 8 H 2.127378 3.056338 2.706322 2.557363 3.757133 9 C 2.877895 3.572010 2.675072 2.775294 3.479035 10 H 3.571405 4.421194 3.196588 2.918392 4.041314 11 C 2.675320 3.197386 2.017608 2.389456 2.455842 12 H 2.775918 2.919746 2.389806 3.104337 2.544240 13 H 3.478994 4.041795 2.455516 2.543461 2.631731 14 C 2.675305 3.197350 3.145165 3.446728 4.035813 15 H 3.478989 4.041754 4.035654 4.164289 4.999770 16 H 2.775862 2.919662 3.446867 4.022020 4.164584 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074222 1.801260 0.000000 9 C 2.675057 3.479030 2.775237 0.000000 10 H 3.196552 4.041273 2.918307 1.075883 0.000000 11 C 3.145165 4.035840 3.446671 1.389427 2.121030 12 H 3.446923 4.164684 4.022019 2.127326 3.056300 13 H 4.035628 4.999771 4.164189 2.129902 2.436856 14 C 2.017614 2.455855 2.389459 1.389425 2.121029 15 H 2.455529 2.631723 2.543505 2.129904 2.436867 16 H 2.389810 2.544286 3.104342 2.127321 3.056299 11 12 13 14 15 11 C 0.000000 12 H 1.074211 0.000000 13 H 1.075981 1.801318 0.000000 14 C 2.412730 2.706258 3.378529 0.000000 15 H 3.378533 3.757090 4.251091 1.075981 0.000000 16 H 2.706242 2.557211 3.757080 1.074210 1.801318 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 -1.412142 -0.000008 -0.276826 2 1 0 -1.803318 -0.000023 -1.279074 3 6 0 -0.975544 1.206376 0.256644 4 1 0 -0.820738 1.278708 1.317190 5 1 0 -1.300937 2.125531 -0.198342 6 6 0 -0.975537 -1.206371 0.256678 7 1 0 -1.300946 -2.125546 -0.198254 8 1 0 -0.820692 -1.278655 1.317222 9 6 0 1.411974 -0.000007 0.276932 10 1 0 1.802321 -0.000023 1.279506 11 6 0 0.975659 1.206368 -0.256730 12 1 0 0.821275 1.278633 -1.317330 13 1 0 1.300707 2.125538 0.198467 14 6 0 0.975653 -1.206363 -0.256765 15 1 0 1.300717 -2.125553 0.198380 16 1 0 0.821231 -1.278578 -1.317362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903049 4.0402785 2.4736189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8223408932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320108 A.U. after 9 cycles Convg = 0.4570D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142133 0.000000279 0.000125610 2 1 0.000121428 -0.000000126 -0.000046376 3 6 0.000210128 -0.000090204 -0.000162397 4 1 0.000098333 -0.000007141 -0.000044619 5 1 -0.000072825 0.000044837 0.000027235 6 6 0.000212076 0.000090785 -0.000163138 7 1 -0.000073720 -0.000044862 0.000028178 8 1 0.000098880 0.000006439 -0.000044920 9 6 0.000120097 0.000000269 -0.000143681 10 1 -0.000141199 -0.000000122 0.000050811 11 6 -0.000187622 -0.000088298 0.000150610 12 1 -0.000084806 0.000002312 0.000052187 13 1 0.000057689 0.000042228 -0.000016201 14 6 -0.000189567 0.000088876 0.000151331 15 1 0.000058549 -0.000042244 -0.000017122 16 1 -0.000085309 -0.000003028 0.000052490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212076 RMS 0.000099170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056620 RMS 0.000015752 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 --- -0.02283 0.00924 0.01733 0.01894 0.01994 Eigenvalues --- 0.02046 0.02396 0.03249 0.03706 0.03958 Eigenvalues --- 0.04008 0.04158 0.04196 0.04486 0.04954 Eigenvalues --- 0.04954 0.05174 0.05217 0.05791 0.05984 Eigenvalues --- 0.06113 0.06821 0.06850 0.09643 0.10042 Eigenvalues --- 0.10329 0.10550 0.11477 0.24770 0.24949 Eigenvalues --- 0.25005 0.25927 0.26974 0.27551 0.27752 Eigenvalues --- 0.28232 0.31680 0.32330 0.32442 0.33068 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R11 R20 R16 R23 R13 1 -0.31425 0.31392 -0.23646 0.23608 -0.23554 R21 R15 R25 R12 R22 1 0.23516 -0.16349 0.16315 -0.16068 0.16031 RFO step: Lambda0=7.032308763D-12 Lambda=-2.83303056D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039468 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62568 -0.00002 0.00000 -0.00021 -0.00021 2.62547 R3 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R4 5.05562 0.00001 0.00000 0.00265 0.00265 5.05827 R5 5.24573 0.00002 0.00000 0.00179 0.00179 5.24752 R6 5.05559 0.00001 0.00000 0.00265 0.00265 5.05824 R7 5.24562 0.00002 0.00000 0.00180 0.00180 5.24742 R8 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R9 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R10 5.05515 0.00001 0.00000 0.00275 0.00275 5.05791 R11 3.81273 0.00004 0.00000 0.00411 0.00411 3.81684 R12 4.51608 0.00005 0.00000 0.00311 0.00311 4.51919 R13 4.64025 0.00002 0.00000 0.00229 0.00229 4.64254 R14 5.24455 0.00002 0.00000 0.00208 0.00208 5.24663 R15 4.51542 0.00006 0.00000 0.00329 0.00329 4.51870 R16 4.64087 0.00001 0.00000 0.00220 0.00220 4.64306 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 5.05513 0.00001 0.00000 0.00275 0.00275 5.05788 R20 3.81274 0.00004 0.00000 0.00411 0.00411 3.81685 R21 4.64028 0.00002 0.00000 0.00228 0.00228 4.64256 R22 4.51609 0.00006 0.00000 0.00311 0.00311 4.51919 R23 4.64089 0.00001 0.00000 0.00218 0.00218 4.64308 R24 5.24444 0.00002 0.00000 0.00209 0.00209 5.24653 R25 4.51542 0.00006 0.00000 0.00328 0.00328 4.51870 R26 2.03313 0.00000 0.00000 -0.00001 -0.00001 2.03312 R27 2.62564 -0.00002 0.00000 -0.00020 -0.00020 2.62544 R28 2.62563 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 R30 2.03331 0.00002 0.00000 0.00000 0.00000 2.03331 R31 2.03331 0.00002 0.00000 0.00000 0.00000 2.03331 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A1 2.06227 0.00001 0.00000 0.00024 0.00024 2.06251 A2 2.06227 0.00001 0.00000 0.00024 0.00024 2.06251 A3 1.90871 0.00001 0.00000 0.00032 0.00032 1.90902 A4 1.51412 0.00001 0.00000 0.00048 0.00048 1.51460 A5 1.90868 0.00001 0.00000 0.00032 0.00032 1.90900 A6 1.51409 0.00001 0.00000 0.00048 0.00048 1.51457 A7 2.10328 -0.00001 0.00000 -0.00005 -0.00005 2.10324 A8 1.67919 0.00000 0.00000 0.00003 0.00003 1.67922 A9 1.86609 0.00000 0.00000 0.00007 0.00007 1.86616 A10 1.67918 0.00000 0.00000 0.00003 0.00003 1.67921 A11 1.86610 0.00000 0.00000 0.00007 0.00007 1.86616 A12 0.93560 -0.00001 0.00000 -0.00061 -0.00061 0.93499 A13 1.03841 -0.00002 0.00000 -0.00062 -0.00062 1.03779 A14 1.03841 -0.00002 0.00000 -0.00062 -0.00062 1.03779 A15 0.95737 -0.00002 0.00000 -0.00057 -0.00057 0.95680 A16 2.07465 0.00000 0.00000 0.00016 0.00016 2.07480 A17 2.07638 0.00000 0.00000 0.00049 0.00049 2.07687 A18 1.46239 0.00001 0.00000 -0.00003 -0.00003 1.46236 A19 2.22332 0.00000 0.00000 -0.00054 -0.00054 2.22278 A20 1.98617 0.00001 0.00000 0.00022 0.00022 1.98639 A21 2.14105 0.00001 0.00000 -0.00053 -0.00053 2.14053 A22 1.43498 0.00001 0.00000 0.00001 0.00001 1.43499 A23 2.28943 -0.00003 0.00000 -0.00124 -0.00124 2.28819 A24 1.49377 -0.00002 0.00000 -0.00053 -0.00053 1.49323 A25 1.52133 -0.00003 0.00000 -0.00093 -0.00093 1.52040 A26 0.86003 -0.00001 0.00000 -0.00055 -0.00055 0.85948 A27 0.85216 0.00000 0.00000 -0.00040 -0.00040 0.85176 A28 0.76136 0.00000 0.00000 -0.00040 -0.00040 0.76095 A29 2.07639 0.00000 0.00000 0.00049 0.00049 2.07687 A30 2.07464 0.00000 0.00000 0.00016 0.00016 2.07480 A31 1.46240 0.00001 0.00000 -0.00003 -0.00003 1.46237 A32 2.22330 0.00000 0.00000 -0.00053 -0.00053 2.22277 A33 1.98617 0.00001 0.00000 0.00022 0.00022 1.98639 A34 2.28945 -0.00003 0.00000 -0.00125 -0.00124 2.28820 A35 1.52131 -0.00003 0.00000 -0.00093 -0.00093 1.52038 A36 1.49381 -0.00002 0.00000 -0.00054 -0.00054 1.49327 A37 1.43501 0.00001 0.00000 0.00000 0.00000 1.43501 A38 2.14106 0.00001 0.00000 -0.00053 -0.00053 2.14053 A39 0.85216 0.00000 0.00000 -0.00040 -0.00040 0.85176 A40 0.86003 -0.00001 0.00000 -0.00055 -0.00055 0.85948 A41 0.76136 0.00000 0.00000 -0.00040 -0.00040 0.76095 A42 0.93570 -0.00002 0.00000 -0.00064 -0.00064 0.93506 A43 1.03864 -0.00002 0.00000 -0.00070 -0.00070 1.03794 A44 1.90804 0.00001 0.00000 0.00037 0.00037 1.90841 A45 1.67938 -0.00001 0.00000 -0.00001 -0.00001 1.67936 A46 1.03863 -0.00002 0.00000 -0.00070 -0.00070 1.03794 A47 0.95766 -0.00002 0.00000 -0.00067 -0.00067 0.95699 A48 1.51337 0.00002 0.00000 0.00055 0.00055 1.51392 A49 1.86647 -0.00001 0.00000 -0.00004 -0.00004 1.86643 A50 1.90802 0.00001 0.00000 0.00038 0.00038 1.90839 A51 1.67939 -0.00001 0.00000 -0.00001 -0.00001 1.67937 A52 1.51334 0.00002 0.00000 0.00055 0.00055 1.51389 A53 1.86646 -0.00001 0.00000 -0.00004 -0.00004 1.86642 A54 2.06220 0.00001 0.00000 0.00021 0.00021 2.06241 A55 2.06220 0.00001 0.00000 0.00021 0.00021 2.06241 A56 2.10332 -0.00001 0.00000 -0.00001 -0.00001 2.10331 A57 0.86004 -0.00001 0.00000 -0.00055 -0.00055 0.85949 A58 0.85206 0.00000 0.00000 -0.00038 -0.00038 0.85168 A59 1.46223 0.00001 0.00000 0.00001 0.00001 1.46223 A60 2.28898 -0.00002 0.00000 -0.00116 -0.00116 2.28781 A61 0.76133 0.00000 0.00000 -0.00041 -0.00041 0.76092 A62 2.14155 0.00000 0.00000 -0.00065 -0.00065 2.14089 A63 1.49331 -0.00001 0.00000 -0.00046 -0.00046 1.49285 A64 2.22300 0.00000 0.00000 -0.00047 -0.00047 2.22253 A65 1.43545 0.00001 0.00000 -0.00010 -0.00010 1.43536 A66 1.52103 -0.00002 0.00000 -0.00089 -0.00089 1.52015 A67 2.07460 0.00000 0.00000 0.00017 0.00017 2.07477 A68 2.07643 0.00000 0.00000 0.00046 0.00046 2.07689 A69 1.98629 0.00000 0.00000 0.00023 0.00023 1.98652 A70 0.85206 0.00000 0.00000 -0.00038 -0.00038 0.85169 A71 0.86004 -0.00001 0.00000 -0.00055 -0.00055 0.85949 A72 1.46224 0.00001 0.00000 0.00001 0.00001 1.46224 A73 2.28899 -0.00003 0.00000 -0.00117 -0.00117 2.28783 A74 0.76132 0.00000 0.00000 -0.00041 -0.00041 0.76092 A75 2.22298 0.00000 0.00000 -0.00047 -0.00047 2.22251 A76 1.52101 -0.00002 0.00000 -0.00089 -0.00089 1.52013 A77 1.43548 0.00001 0.00000 -0.00010 -0.00010 1.43538 A78 1.49335 -0.00001 0.00000 -0.00047 -0.00047 1.49288 A79 2.14155 0.00000 0.00000 -0.00065 -0.00065 2.14090 A80 2.07644 0.00000 0.00000 0.00046 0.00046 2.07690 A81 2.07460 0.00000 0.00000 0.00017 0.00017 2.07476 A82 1.98629 0.00000 0.00000 0.00023 0.00023 1.98652 D1 2.87230 -0.00002 0.00000 -0.00014 -0.00014 2.87216 D2 0.31902 -0.00004 0.00000 -0.00179 -0.00179 0.31723 D3 -2.02256 -0.00001 0.00000 -0.00046 -0.00046 -2.02302 D4 -1.61139 -0.00001 0.00000 -0.00038 -0.00038 -1.61177 D5 -0.62692 0.00001 0.00000 0.00127 0.00127 -0.62565 D6 3.10298 -0.00001 0.00000 -0.00038 -0.00038 3.10261 D7 0.76141 0.00002 0.00000 0.00095 0.00095 0.76236 D8 1.17258 0.00002 0.00000 0.00103 0.00103 1.17361 D9 -1.38843 -0.00001 0.00000 0.00036 0.00036 -1.38807 D10 2.34147 -0.00003 0.00000 -0.00129 -0.00129 2.34019 D11 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D12 0.41107 0.00001 0.00000 0.00012 0.00012 0.41119 D13 -1.74430 -0.00001 0.00000 0.00056 0.00056 -1.74375 D14 1.98560 -0.00003 0.00000 -0.00109 -0.00109 1.98450 D15 -0.35598 0.00000 0.00000 0.00023 0.00023 -0.35575 D16 0.05519 0.00001 0.00000 0.00031 0.00031 0.05551 D17 -0.31905 0.00004 0.00000 0.00179 0.00179 -0.31726 D18 -2.87234 0.00002 0.00000 0.00014 0.00014 -2.87220 D19 2.02256 0.00001 0.00000 0.00046 0.00046 2.02302 D20 1.61131 0.00001 0.00000 0.00039 0.00039 1.61170 D21 -3.10302 0.00001 0.00000 0.00038 0.00038 -3.10263 D22 0.62687 -0.00001 0.00000 -0.00127 -0.00127 0.62561 D23 -0.76141 -0.00002 0.00000 -0.00095 -0.00095 -0.76236 D24 -1.17265 -0.00002 0.00000 -0.00102 -0.00102 -1.17367 D25 -2.34153 0.00003 0.00000 0.00130 0.00130 -2.34023 D26 1.38836 0.00001 0.00000 -0.00035 -0.00035 1.38801 D27 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D28 -0.41117 -0.00001 0.00000 -0.00011 -0.00011 -0.41128 D29 -1.98567 0.00003 0.00000 0.00110 0.00110 -1.98457 D30 1.74422 0.00001 0.00000 -0.00055 -0.00055 1.74367 D31 0.35593 0.00000 0.00000 -0.00023 -0.00023 0.35571 D32 -0.05531 -0.00001 0.00000 -0.00030 -0.00030 -0.05561 D33 2.46288 0.00000 0.00000 -0.00005 -0.00005 2.46283 D34 1.43431 0.00000 0.00000 0.00007 0.00007 1.43438 D35 -2.14304 -0.00001 0.00000 -0.00033 -0.00033 -2.14337 D36 1.98483 -0.00001 0.00000 -0.00047 -0.00047 1.98436 D37 -1.67741 0.00001 0.00000 0.00035 0.00035 -1.67706 D38 -2.70598 0.00001 0.00000 0.00047 0.00047 -2.70550 D39 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D40 -2.15546 0.00000 0.00000 -0.00007 -0.00007 -2.15553 D41 -2.07108 0.00000 0.00000 0.00000 0.00000 -2.07107 D42 -3.09964 0.00000 0.00000 0.00012 0.00012 -3.09952 D43 -0.39381 -0.00001 0.00000 -0.00028 -0.00028 -0.39409 D44 -2.54912 -0.00001 0.00000 -0.00042 -0.00042 -2.54954 D45 -2.52990 0.00000 0.00000 0.00000 0.00000 -2.52990 D46 2.72472 0.00000 0.00000 0.00012 0.00012 2.72484 D47 -0.85263 -0.00001 0.00000 -0.00028 -0.00028 -0.85291 D48 -3.00794 -0.00001 0.00000 -0.00042 -0.00042 -3.00836 D49 -1.43434 0.00000 0.00000 -0.00007 -0.00007 -1.43441 D50 -2.46290 0.00000 0.00000 0.00005 0.00005 -2.46285 D51 2.14309 0.00001 0.00000 0.00033 0.00033 2.14342 D52 -1.98475 0.00001 0.00000 0.00046 0.00046 -1.98429 D53 2.70595 -0.00001 0.00000 -0.00047 -0.00047 2.70548 D54 1.67739 -0.00001 0.00000 -0.00035 -0.00035 1.67704 D55 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D56 2.15554 0.00000 0.00000 0.00006 0.00006 2.15560 D57 3.09956 0.00000 0.00000 -0.00011 -0.00011 3.09945 D58 2.07100 0.00000 0.00000 0.00001 0.00001 2.07101 D59 0.39381 0.00001 0.00000 0.00028 0.00028 0.39409 D60 2.54915 0.00001 0.00000 0.00041 0.00041 2.54957 D61 -2.72481 0.00000 0.00000 -0.00011 -0.00011 -2.72492 D62 2.52982 0.00000 0.00000 0.00001 0.00001 2.52982 D63 0.85262 0.00001 0.00000 0.00028 0.00028 0.85290 D64 3.00797 0.00001 0.00000 0.00041 0.00041 3.00838 D65 -0.39361 -0.00001 0.00000 -0.00036 -0.00036 -0.39397 D66 -0.85245 -0.00001 0.00000 -0.00037 -0.00037 -0.85282 D67 -2.14248 -0.00001 0.00000 -0.00044 -0.00044 -2.14292 D68 0.00019 0.00000 0.00000 -0.00007 -0.00007 0.00012 D69 -2.54922 -0.00001 0.00000 -0.00046 -0.00046 -2.54968 D70 -3.00805 -0.00001 0.00000 -0.00047 -0.00047 -3.00852 D71 1.98510 -0.00001 0.00000 -0.00054 -0.00054 1.98456 D72 -2.15541 0.00000 0.00000 -0.00017 -0.00017 -2.15558 D73 -2.07109 0.00000 0.00000 -0.00003 -0.00003 -2.07112 D74 -2.52993 0.00000 0.00000 -0.00003 -0.00003 -2.52996 D75 2.46323 0.00000 0.00000 -0.00010 -0.00010 2.46312 D76 -1.67728 0.00001 0.00000 0.00026 0.00026 -1.67702 D77 -3.09966 0.00000 0.00000 0.00008 0.00008 -3.09958 D78 2.72469 0.00000 0.00000 0.00007 0.00007 2.72476 D79 1.43466 0.00000 0.00000 0.00000 0.00000 1.43466 D80 -2.70585 0.00001 0.00000 0.00037 0.00037 -2.70548 D81 2.02900 0.00001 0.00000 0.00015 0.00015 2.02915 D82 0.90294 -0.00001 0.00000 0.00022 0.00022 0.90317 D83 0.39361 0.00001 0.00000 0.00036 0.00036 0.39397 D84 0.85244 0.00001 0.00000 0.00037 0.00037 0.85281 D85 2.14253 0.00001 0.00000 0.00043 0.00043 2.14296 D86 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00007 D87 2.54925 0.00001 0.00000 0.00046 0.00046 2.54971 D88 3.00808 0.00001 0.00000 0.00046 0.00046 3.00854 D89 -1.98502 0.00001 0.00000 0.00053 0.00053 -1.98449 D90 2.15550 0.00000 0.00000 0.00016 0.00016 2.15566 D91 3.09958 0.00000 0.00000 -0.00007 -0.00007 3.09951 D92 -2.72478 0.00000 0.00000 -0.00006 -0.00006 -2.72484 D93 -1.43469 0.00000 0.00000 0.00000 0.00000 -1.43469 D94 2.70583 -0.00001 0.00000 -0.00036 -0.00036 2.70546 D95 2.07101 0.00000 0.00000 0.00004 0.00004 2.07105 D96 2.52984 0.00000 0.00000 0.00004 0.00004 2.52989 D97 -2.46325 0.00000 0.00000 0.00010 0.00010 -2.46315 D98 1.67726 -0.00001 0.00000 -0.00026 -0.00026 1.67700 D99 -2.02907 -0.00001 0.00000 -0.00014 -0.00014 -2.02921 D100 -0.90289 0.00001 0.00000 -0.00023 -0.00023 -0.90312 D101 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D102 0.41130 0.00001 0.00000 0.00005 0.00005 0.41134 D103 -1.38862 -0.00001 0.00000 0.00039 0.00039 -1.38823 D104 2.34102 -0.00002 0.00000 -0.00126 -0.00126 2.33976 D105 -0.35583 0.00000 0.00000 0.00016 0.00016 -0.35567 D106 0.05539 0.00001 0.00000 0.00024 0.00024 0.05563 D107 -1.74452 -0.00001 0.00000 0.00058 0.00058 -1.74394 D108 1.98511 -0.00002 0.00000 -0.00106 -0.00106 1.98405 D109 -2.02169 -0.00002 0.00000 -0.00056 -0.00056 -2.02225 D110 -1.61047 -0.00001 0.00000 -0.00048 -0.00048 -1.61095 D111 2.87280 -0.00003 0.00000 -0.00014 -0.00014 2.87267 D112 0.31925 -0.00004 0.00000 -0.00178 -0.00178 0.31747 D113 0.76190 0.00001 0.00000 0.00079 0.00079 0.76269 D114 1.17313 0.00002 0.00000 0.00087 0.00087 1.17399 D115 -0.62679 0.00000 0.00000 0.00121 0.00121 -0.62558 D116 3.10285 -0.00001 0.00000 -0.00044 -0.00044 3.10241 D117 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00006 D118 -0.41139 -0.00001 0.00000 -0.00003 -0.00003 -0.41143 D119 -2.34107 0.00003 0.00000 0.00126 0.00126 -2.33981 D120 1.38855 0.00001 0.00000 -0.00038 -0.00038 1.38817 D121 0.35578 0.00000 0.00000 -0.00015 -0.00015 0.35563 D122 -0.05551 -0.00001 0.00000 -0.00022 -0.00022 -0.05573 D123 -1.98519 0.00002 0.00000 0.00108 0.00108 -1.98411 D124 1.74443 0.00001 0.00000 -0.00057 -0.00057 1.74387 D125 2.02169 0.00002 0.00000 0.00056 0.00056 2.02224 D126 1.61040 0.00001 0.00000 0.00048 0.00048 1.61088 D127 -0.31929 0.00004 0.00000 0.00178 0.00178 -0.31750 D128 -2.87285 0.00003 0.00000 0.00014 0.00014 -2.87271 D129 -0.76191 -0.00001 0.00000 -0.00079 -0.00079 -0.76270 D130 -1.17320 -0.00002 0.00000 -0.00086 -0.00086 -1.17406 D131 -3.10288 0.00001 0.00000 0.00044 0.00044 -3.10244 D132 0.62674 0.00000 0.00000 -0.00120 -0.00120 0.62554 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.416610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406335 -0.000009 0.307602 2 1 0 1.775998 -0.000023 1.317975 3 6 0 0.981945 1.206262 -0.235596 4 1 0 0.850001 1.278385 -1.299247 5 1 0 1.296391 2.125698 0.226474 6 6 0 0.981935 -1.206259 -0.235627 7 1 0 1.296389 -2.125715 0.226398 8 1 0 0.849955 -1.278339 -1.299276 9 6 0 -1.406264 -0.000004 -0.307598 10 1 0 -1.775185 -0.000017 -1.318249 11 6 0 -0.982083 1.206275 0.235705 12 1 0 -0.850453 1.278373 1.299385 13 1 0 -1.296226 2.125702 -0.226581 14 6 0 -0.982081 -1.206266 0.235736 15 1 0 -1.296239 -2.125709 -0.226506 16 1 0 -0.850417 -1.278321 1.299414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389338 2.121138 0.000000 4 H 2.127384 3.056411 1.074228 0.000000 5 H 2.130094 2.437230 1.075987 1.801396 0.000000 6 C 1.389336 2.121136 2.412521 2.705947 3.378514 7 H 2.130096 2.437238 3.378518 3.756960 4.251413 8 H 2.127380 3.056411 2.705934 2.556724 3.756952 9 C 2.879094 3.573412 2.676528 2.776396 3.479681 10 H 3.572879 4.422734 3.198283 2.919979 4.042204 11 C 2.676720 3.198980 2.019786 2.391195 2.457004 12 H 2.776867 2.921111 2.391454 3.105549 2.545199 13 H 3.479631 4.042638 2.456729 2.544573 2.631905 14 C 2.676706 3.198947 3.146402 3.447635 4.036521 15 H 3.479624 4.042598 4.036365 4.164730 5.000138 16 H 2.776815 2.921035 3.447747 4.022587 4.165013 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074227 1.801397 0.000000 9 C 2.676513 3.479674 2.776345 0.000000 10 H 3.198250 4.042164 2.919902 1.075881 0.000000 11 C 3.146402 4.036543 3.447585 1.389322 2.121067 12 H 3.447797 4.165099 4.022587 2.127338 3.056374 13 H 4.036343 5.000139 4.164645 2.130093 2.437175 14 C 2.019788 2.457011 2.391195 1.389320 2.121066 15 H 2.456735 2.631890 2.544607 2.130095 2.437183 16 H 2.391455 2.545234 3.105552 2.127334 3.056373 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.075983 1.801459 0.000000 14 C 2.412541 2.705939 3.378525 0.000000 15 H 3.378528 3.756972 4.251411 1.075983 0.000000 16 H 2.705925 2.556694 3.756964 1.074215 1.801459 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 -1.412644 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821899 1.278385 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976668 -1.206258 0.256703 7 1 0 -1.300982 -2.125713 -0.198456 8 1 0 -0.821857 -1.278338 1.317270 9 6 0 1.412528 -0.000007 0.277325 10 1 0 1.803087 -0.000021 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976763 -1.206268 -0.256765 15 1 0 1.300782 -2.125712 0.198617 16 1 0 0.822266 -1.278323 -1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904581 4.0350468 2.4719073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7706600033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619321970 A.U. after 8 cycles Convg = 0.2215D-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 -0.000164133 0.000000332 0.000076358 2 1 0.000073427 -0.000000062 -0.000032702 3 6 0.000051996 -0.000036669 -0.000083281 4 1 0.000059706 -0.000009950 -0.000022626 5 1 -0.000031880 0.000014895 0.000013879 6 6 0.000053178 0.000037006 -0.000083781 7 1 -0.000032406 -0.000014917 0.000014611 8 1 0.000060349 0.000009371 -0.000022960 9 6 0.000154624 0.000000318 -0.000106117 10 1 -0.000093762 -0.000000061 0.000039763 11 6 -0.000031639 -0.000042167 0.000075670 12 1 -0.000051524 0.000000328 0.000030174 13 1 0.000018260 0.000014545 -0.000002471 14 6 -0.000032815 0.000042520 0.000076160 15 1 0.000018760 -0.000014560 -0.000003190 16 1 -0.000052140 -0.000000928 0.000030512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164133 RMS 0.000054745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028650 RMS 0.000008269 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 --- -0.02284 0.00794 0.01721 0.01846 0.01894 Eigenvalues --- 0.02047 0.02399 0.03252 0.03708 0.03906 Eigenvalues --- 0.04006 0.04159 0.04193 0.04470 0.04952 Eigenvalues --- 0.04953 0.05172 0.05228 0.05787 0.05982 Eigenvalues --- 0.06114 0.06819 0.06846 0.09642 0.10037 Eigenvalues --- 0.10323 0.10549 0.11479 0.24777 0.24955 Eigenvalues --- 0.25013 0.25925 0.26986 0.27564 0.27751 Eigenvalues --- 0.28241 0.31687 0.32337 0.32448 0.33074 Eigenvalues --- 0.36483 0.36484 Eigenvectors required to have negative eigenvalues: R20 R11 R16 R23 R13 1 0.31407 -0.31404 -0.23633 0.23621 -0.23541 R21 R15 R25 R12 R22 1 0.23529 -0.16337 0.16325 -0.16055 0.16040 RFO step: Lambda0=3.287117106D-12 Lambda=-6.52767310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019513 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62547 -0.00001 0.00000 -0.00014 -0.00014 2.62533 R3 2.62546 -0.00001 0.00000 -0.00014 -0.00014 2.62533 R4 5.05827 -0.00001 0.00000 0.00071 0.00071 5.05898 R5 5.24752 0.00000 0.00000 0.00073 0.00073 5.24824 R6 5.05824 -0.00001 0.00000 0.00071 0.00071 5.05895 R7 5.24742 0.00000 0.00000 0.00074 0.00074 5.24816 R8 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03001 R9 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R10 5.05791 -0.00001 0.00000 0.00080 0.00080 5.05870 R11 3.81684 0.00001 0.00000 0.00170 0.00170 3.81854 R12 4.51919 0.00003 0.00000 0.00176 0.00176 4.52095 R13 4.64254 0.00000 0.00000 0.00090 0.00090 4.64344 R14 5.24663 0.00000 0.00000 0.00088 0.00088 5.24751 R15 4.51870 0.00003 0.00000 0.00184 0.00184 4.52055 R16 4.64306 0.00000 0.00000 0.00079 0.00079 4.64385 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.03000 -0.00001 0.00000 0.00002 0.00001 2.03001 R19 5.05788 -0.00001 0.00000 0.00080 0.00080 5.05868 R20 3.81685 0.00001 0.00000 0.00169 0.00169 3.81854 R21 4.64256 0.00000 0.00000 0.00089 0.00089 4.64344 R22 4.51919 0.00003 0.00000 0.00176 0.00176 4.52096 R23 4.64308 0.00000 0.00000 0.00078 0.00078 4.64386 R24 5.24653 0.00000 0.00000 0.00090 0.00090 5.24743 R25 4.51870 0.00003 0.00000 0.00185 0.00185 4.52055 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62544 -0.00001 0.00000 -0.00013 -0.00013 2.62531 R28 2.62543 -0.00001 0.00000 -0.00013 -0.00013 2.62531 R29 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R30 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R31 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 A1 2.06251 0.00000 0.00000 0.00018 0.00018 2.06270 A2 2.06251 0.00000 0.00000 0.00018 0.00018 2.06269 A3 1.90902 0.00001 0.00000 0.00024 0.00024 1.90926 A4 1.51460 0.00001 0.00000 0.00029 0.00029 1.51489 A5 1.90900 0.00001 0.00000 0.00024 0.00024 1.90924 A6 1.51457 0.00001 0.00000 0.00030 0.00030 1.51487 A7 2.10324 0.00000 0.00000 -0.00003 -0.00003 2.10320 A8 1.67922 0.00000 0.00000 0.00013 0.00013 1.67935 A9 1.86616 0.00000 0.00000 0.00015 0.00015 1.86631 A10 1.67921 0.00000 0.00000 0.00013 0.00013 1.67934 A11 1.86616 0.00000 0.00000 0.00015 0.00015 1.86631 A12 0.93499 0.00000 0.00000 -0.00021 -0.00021 0.93479 A13 1.03779 0.00000 0.00000 -0.00025 -0.00025 1.03754 A14 1.03779 0.00000 0.00000 -0.00025 -0.00025 1.03754 A15 0.95680 -0.00001 0.00000 -0.00028 -0.00028 0.95652 A16 2.07480 -0.00001 0.00000 0.00006 0.00006 2.07486 A17 2.07687 0.00000 0.00000 0.00016 0.00016 2.07702 A18 1.46236 0.00000 0.00000 -0.00013 -0.00013 1.46223 A19 2.22278 0.00000 0.00000 -0.00039 -0.00039 2.22240 A20 1.98639 0.00000 0.00000 0.00013 0.00013 1.98652 A21 2.14053 0.00001 0.00000 0.00001 0.00001 2.14053 A22 1.43499 0.00001 0.00000 0.00026 0.00026 1.43525 A23 2.28819 -0.00001 0.00000 -0.00054 -0.00054 2.28765 A24 1.49323 -0.00001 0.00000 -0.00027 -0.00027 1.49296 A25 1.52040 -0.00001 0.00000 -0.00043 -0.00043 1.51997 A26 0.85948 0.00000 0.00000 -0.00022 -0.00022 0.85926 A27 0.85176 0.00000 0.00000 -0.00014 -0.00014 0.85162 A28 0.76095 0.00000 0.00000 -0.00019 -0.00019 0.76076 A29 2.07687 0.00000 0.00000 0.00015 0.00015 2.07703 A30 2.07480 -0.00001 0.00000 0.00006 0.00006 2.07486 A31 1.46237 0.00000 0.00000 -0.00013 -0.00013 1.46224 A32 2.22277 0.00000 0.00000 -0.00038 -0.00038 2.22238 A33 1.98639 0.00000 0.00000 0.00013 0.00013 1.98652 A34 2.28820 -0.00001 0.00000 -0.00054 -0.00054 2.28766 A35 1.52038 -0.00001 0.00000 -0.00043 -0.00043 1.51995 A36 1.49327 -0.00001 0.00000 -0.00028 -0.00028 1.49299 A37 1.43501 0.00001 0.00000 0.00026 0.00026 1.43527 A38 2.14053 0.00001 0.00000 0.00001 0.00001 2.14054 A39 0.85176 0.00000 0.00000 -0.00014 -0.00014 0.85162 A40 0.85948 0.00000 0.00000 -0.00022 -0.00022 0.85926 A41 0.76095 0.00000 0.00000 -0.00019 -0.00019 0.76076 A42 0.93506 0.00000 0.00000 -0.00022 -0.00022 0.93484 A43 1.03794 -0.00001 0.00000 -0.00029 -0.00029 1.03765 A44 1.90841 0.00001 0.00000 0.00032 0.00032 1.90874 A45 1.67936 0.00000 0.00000 0.00010 0.00010 1.67946 A46 1.03794 -0.00001 0.00000 -0.00029 -0.00029 1.03764 A47 0.95699 -0.00001 0.00000 -0.00034 -0.00034 0.95665 A48 1.51392 0.00001 0.00000 0.00039 0.00039 1.51431 A49 1.86643 0.00000 0.00000 0.00008 0.00008 1.86651 A50 1.90839 0.00001 0.00000 0.00032 0.00032 1.90871 A51 1.67937 0.00000 0.00000 0.00010 0.00010 1.67947 A52 1.51389 0.00001 0.00000 0.00039 0.00039 1.51428 A53 1.86642 0.00000 0.00000 0.00008 0.00008 1.86651 A54 2.06241 0.00001 0.00000 0.00020 0.00020 2.06261 A55 2.06241 0.00001 0.00000 0.00020 0.00020 2.06261 A56 2.10331 0.00000 0.00000 -0.00006 -0.00006 2.10325 A57 0.85949 -0.00001 0.00000 -0.00023 -0.00023 0.85926 A58 0.85168 0.00000 0.00000 -0.00012 -0.00012 0.85156 A59 1.46223 0.00000 0.00000 -0.00010 -0.00010 1.46213 A60 2.28781 -0.00001 0.00000 -0.00046 -0.00046 2.28735 A61 0.76092 0.00000 0.00000 -0.00018 -0.00018 0.76074 A62 2.14089 0.00001 0.00000 -0.00006 -0.00006 2.14083 A63 1.49285 0.00000 0.00000 -0.00019 -0.00019 1.49266 A64 2.22253 0.00000 0.00000 -0.00033 -0.00033 2.22220 A65 1.43536 0.00001 0.00000 0.00019 0.00019 1.43554 A66 1.52015 -0.00001 0.00000 -0.00038 -0.00038 1.51977 A67 2.07477 0.00000 0.00000 0.00009 0.00009 2.07486 A68 2.07689 0.00000 0.00000 0.00013 0.00013 2.07703 A69 1.98652 0.00000 0.00000 0.00009 0.00009 1.98661 A70 0.85169 0.00000 0.00000 -0.00012 -0.00012 0.85156 A71 0.85949 -0.00001 0.00000 -0.00023 -0.00023 0.85927 A72 1.46224 0.00000 0.00000 -0.00010 -0.00010 1.46214 A73 2.28783 -0.00001 0.00000 -0.00047 -0.00046 2.28736 A74 0.76092 0.00000 0.00000 -0.00018 -0.00018 0.76074 A75 2.22251 0.00000 0.00000 -0.00032 -0.00032 2.22219 A76 1.52013 -0.00001 0.00000 -0.00037 -0.00037 1.51975 A77 1.43538 0.00001 0.00000 0.00019 0.00019 1.43557 A78 1.49288 0.00000 0.00000 -0.00019 -0.00019 1.49269 A79 2.14090 0.00001 0.00000 -0.00006 -0.00006 2.14084 A80 2.07690 0.00000 0.00000 0.00013 0.00013 2.07703 A81 2.07476 0.00000 0.00000 0.00009 0.00009 2.07486 A82 1.98652 0.00000 0.00000 0.00009 0.00009 1.98661 D1 2.87216 -0.00002 0.00000 -0.00043 -0.00043 2.87173 D2 0.31723 -0.00002 0.00000 -0.00111 -0.00111 0.31612 D3 -2.02302 -0.00001 0.00000 -0.00043 -0.00043 -2.02345 D4 -1.61177 -0.00001 0.00000 -0.00028 -0.00028 -1.61204 D5 -0.62565 0.00000 0.00000 0.00064 0.00064 -0.62501 D6 3.10261 0.00000 0.00000 -0.00004 -0.00004 3.10256 D7 0.76236 0.00001 0.00000 0.00064 0.00064 0.76299 D8 1.17361 0.00002 0.00000 0.00079 0.00079 1.17440 D9 -1.38807 -0.00001 0.00000 0.00002 0.00002 -1.38805 D10 2.34019 -0.00001 0.00000 -0.00067 -0.00067 2.33952 D11 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D12 0.41119 0.00000 0.00000 0.00017 0.00017 0.41136 D13 -1.74375 -0.00001 0.00000 0.00007 0.00007 -1.74367 D14 1.98450 -0.00001 0.00000 -0.00061 -0.00061 1.98389 D15 -0.35575 0.00000 0.00000 0.00007 0.00007 -0.35568 D16 0.05551 0.00000 0.00000 0.00023 0.00023 0.05573 D17 -0.31726 0.00002 0.00000 0.00112 0.00112 -0.31614 D18 -2.87220 0.00002 0.00000 0.00044 0.00044 -2.87176 D19 2.02302 0.00001 0.00000 0.00043 0.00043 2.02345 D20 1.61170 0.00001 0.00000 0.00029 0.00029 1.61199 D21 -3.10263 0.00000 0.00000 0.00005 0.00005 -3.10259 D22 0.62561 0.00000 0.00000 -0.00063 -0.00063 0.62498 D23 -0.76236 -0.00001 0.00000 -0.00064 -0.00064 -0.76300 D24 -1.17367 -0.00002 0.00000 -0.00079 -0.00079 -1.17446 D25 -2.34023 0.00001 0.00000 0.00067 0.00067 -2.33956 D26 1.38801 0.00001 0.00000 0.00000 0.00000 1.38800 D27 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D28 -0.41128 0.00000 0.00000 -0.00016 -0.00016 -0.41143 D29 -1.98457 0.00001 0.00000 0.00062 0.00062 -1.98395 D30 1.74367 0.00001 0.00000 -0.00006 -0.00006 1.74361 D31 0.35571 0.00000 0.00000 -0.00006 -0.00006 0.35564 D32 -0.05561 0.00000 0.00000 -0.00021 -0.00021 -0.05582 D33 2.46283 0.00000 0.00000 -0.00009 -0.00009 2.46274 D34 1.43438 0.00000 0.00000 0.00000 0.00000 1.43438 D35 -2.14337 -0.00001 0.00000 -0.00034 -0.00034 -2.14371 D36 1.98436 0.00000 0.00000 -0.00022 -0.00022 1.98414 D37 -1.67706 0.00001 0.00000 0.00027 0.00027 -1.67679 D38 -2.70550 0.00000 0.00000 0.00035 0.00035 -2.70516 D39 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00006 D40 -2.15553 0.00000 0.00000 0.00013 0.00013 -2.15539 D41 -2.07107 0.00000 0.00000 0.00001 0.00001 -2.07107 D42 -3.09952 0.00000 0.00000 0.00009 0.00009 -3.09943 D43 -0.39409 -0.00001 0.00000 -0.00024 -0.00024 -0.39433 D44 -2.54954 0.00000 0.00000 -0.00013 -0.00013 -2.54967 D45 -2.52990 0.00000 0.00000 -0.00002 -0.00002 -2.52991 D46 2.72484 0.00000 0.00000 0.00007 0.00007 2.72491 D47 -0.85291 -0.00001 0.00000 -0.00027 -0.00027 -0.85318 D48 -3.00836 0.00000 0.00000 -0.00015 -0.00015 -3.00851 D49 -1.43441 0.00000 0.00000 0.00001 0.00001 -1.43440 D50 -2.46285 0.00000 0.00000 0.00009 0.00009 -2.46276 D51 2.14342 0.00001 0.00000 0.00033 0.00033 2.14375 D52 -1.98429 0.00000 0.00000 0.00021 0.00021 -1.98408 D53 2.70548 0.00000 0.00000 -0.00035 -0.00035 2.70514 D54 1.67704 -0.00001 0.00000 -0.00026 -0.00026 1.67678 D55 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D56 2.15560 0.00000 0.00000 -0.00014 -0.00014 2.15546 D57 3.09945 0.00000 0.00000 -0.00008 -0.00008 3.09937 D58 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 D59 0.39409 0.00001 0.00000 0.00024 0.00024 0.39433 D60 2.54957 0.00000 0.00000 0.00012 0.00012 2.54969 D61 -2.72492 0.00000 0.00000 -0.00006 -0.00006 -2.72498 D62 2.52982 0.00000 0.00000 0.00003 0.00003 2.52985 D63 0.85290 0.00001 0.00000 0.00027 0.00027 0.85317 D64 3.00838 0.00000 0.00000 0.00015 0.00015 3.00853 D65 -0.39397 -0.00001 0.00000 -0.00027 -0.00027 -0.39424 D66 -0.85282 -0.00001 0.00000 -0.00029 -0.00029 -0.85310 D67 -2.14292 -0.00001 0.00000 -0.00040 -0.00040 -2.14332 D68 0.00012 0.00000 0.00000 -0.00002 -0.00002 0.00010 D69 -2.54968 0.00000 0.00000 -0.00012 -0.00012 -2.54979 D70 -3.00852 0.00000 0.00000 -0.00014 -0.00014 -3.00866 D71 1.98456 -0.00001 0.00000 -0.00025 -0.00025 1.98431 D72 -2.15558 0.00000 0.00000 0.00013 0.00013 -2.15546 D73 -2.07112 0.00000 0.00000 0.00000 0.00000 -2.07111 D74 -2.52996 0.00000 0.00000 -0.00002 -0.00002 -2.52997 D75 2.46312 0.00000 0.00000 -0.00013 -0.00013 2.46299 D76 -1.67702 0.00001 0.00000 0.00025 0.00025 -1.67677 D77 -3.09958 0.00000 0.00000 0.00010 0.00010 -3.09948 D78 2.72476 0.00000 0.00000 0.00008 0.00008 2.72484 D79 1.43466 0.00000 0.00000 -0.00004 -0.00004 1.43462 D80 -2.70548 0.00001 0.00000 0.00034 0.00034 -2.70514 D81 2.02915 0.00000 0.00000 0.00008 0.00008 2.02924 D82 0.90317 -0.00001 0.00000 -0.00005 -0.00005 0.90311 D83 0.39397 0.00001 0.00000 0.00027 0.00027 0.39424 D84 0.85281 0.00001 0.00000 0.00029 0.00029 0.85310 D85 2.14296 0.00001 0.00000 0.00040 0.00040 2.14336 D86 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00006 D87 2.54971 0.00000 0.00000 0.00011 0.00011 2.54982 D88 3.00854 0.00000 0.00000 0.00013 0.00013 3.00867 D89 -1.98449 0.00001 0.00000 0.00024 0.00024 -1.98425 D90 2.15566 0.00000 0.00000 -0.00014 -0.00014 2.15552 D91 3.09951 0.00000 0.00000 -0.00009 -0.00009 3.09942 D92 -2.72484 0.00000 0.00000 -0.00007 -0.00007 -2.72490 D93 -1.43469 0.00000 0.00000 0.00005 0.00005 -1.43464 D94 2.70546 -0.00001 0.00000 -0.00034 -0.00034 2.70512 D95 2.07105 0.00000 0.00000 0.00000 0.00000 2.07105 D96 2.52989 0.00000 0.00000 0.00003 0.00003 2.52991 D97 -2.46315 0.00000 0.00000 0.00014 0.00014 -2.46301 D98 1.67700 -0.00001 0.00000 -0.00024 -0.00024 1.67676 D99 -2.02921 0.00000 0.00000 -0.00007 -0.00007 -2.02929 D100 -0.90312 0.00001 0.00000 0.00005 0.00005 -0.90307 D101 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D102 0.41134 0.00000 0.00000 0.00015 0.00015 0.41149 D103 -1.38823 -0.00001 0.00000 0.00003 0.00003 -1.38820 D104 2.33976 -0.00001 0.00000 -0.00058 -0.00058 2.33918 D105 -0.35567 0.00000 0.00000 0.00005 0.00005 -0.35562 D106 0.05563 0.00000 0.00000 0.00021 0.00021 0.05584 D107 -1.74394 -0.00001 0.00000 0.00009 0.00009 -1.74385 D108 1.98405 -0.00001 0.00000 -0.00052 -0.00052 1.98353 D109 -2.02225 -0.00001 0.00000 -0.00053 -0.00053 -2.02278 D110 -1.61095 -0.00001 0.00000 -0.00038 -0.00038 -1.61132 D111 2.87267 -0.00002 0.00000 -0.00049 -0.00049 2.87217 D112 0.31747 -0.00002 0.00000 -0.00111 -0.00111 0.31637 D113 0.76269 0.00001 0.00000 0.00056 0.00056 0.76325 D114 1.17399 0.00001 0.00000 0.00072 0.00072 1.17471 D115 -0.62558 0.00000 0.00000 0.00060 0.00060 -0.62498 D116 3.10241 0.00000 0.00000 -0.00001 -0.00001 3.10240 D117 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D118 -0.41143 0.00000 0.00000 -0.00014 -0.00013 -0.41156 D119 -2.33981 0.00001 0.00000 0.00059 0.00059 -2.33922 D120 1.38817 0.00001 0.00000 -0.00002 -0.00002 1.38815 D121 0.35563 0.00000 0.00000 -0.00005 -0.00005 0.35558 D122 -0.05573 0.00000 0.00000 -0.00019 -0.00019 -0.05593 D123 -1.98411 0.00001 0.00000 0.00053 0.00053 -1.98358 D124 1.74387 0.00001 0.00000 -0.00008 -0.00008 1.74379 D125 2.02224 0.00001 0.00000 0.00053 0.00053 2.02278 D126 1.61088 0.00001 0.00000 0.00039 0.00039 1.61127 D127 -0.31750 0.00002 0.00000 0.00111 0.00111 -0.31639 D128 -2.87271 0.00002 0.00000 0.00050 0.00050 -2.87220 D129 -0.76270 -0.00001 0.00000 -0.00056 -0.00056 -0.76326 D130 -1.17406 -0.00001 0.00000 -0.00071 -0.00071 -1.17477 D131 -3.10244 0.00000 0.00000 0.00001 0.00001 -3.10243 D132 0.62554 0.00000 0.00000 -0.00059 -0.00059 0.62495 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001042 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-3.263872D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,12) 2.7769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.6767 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7768 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R9 R(3,5) 1.076 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6765 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0198 -DE/DX = 0.0 ! ! R12 R(3,12) 2.3915 -DE/DX = 0.0 ! ! R13 R(3,13) 2.4567 -DE/DX = 0.0 ! ! R14 R(4,9) 2.7764 -DE/DX = 0.0 ! ! R15 R(4,11) 2.3912 -DE/DX = 0.0 ! ! R16 R(5,11) 2.457 -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) 2.6765 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0198 -DE/DX = 0.0 ! ! R21 R(6,15) 2.4567 -DE/DX = 0.0 ! ! R22 R(6,16) 2.3915 -DE/DX = 0.0 ! ! R23 R(7,14) 2.457 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7763 -DE/DX = 0.0 ! ! R25 R(8,14) 2.3912 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R30 R(11,13) 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) 118.1733 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1733 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3791 -DE/DX = 0.0 ! ! A4 A(2,1,12) 86.7802 -DE/DX = 0.0 ! ! A5 A(2,1,14) 109.3777 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7786 -DE/DX = 0.0 ! ! A7 A(3,1,6) 120.5067 -DE/DX = 0.0 ! ! A8 A(3,1,14) 96.2121 -DE/DX = 0.0 ! ! A9 A(3,1,16) 106.9231 -DE/DX = 0.0 ! ! A10 A(6,1,11) 96.2115 -DE/DX = 0.0 ! ! A11 A(6,1,12) 106.9233 -DE/DX = 0.0 ! ! A12 A(11,1,14) 53.5712 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4611 -DE/DX = 0.0 ! ! A14 A(12,1,14) 59.461 -DE/DX = 0.0 ! ! A15 A(12,1,16) 54.8207 -DE/DX = 0.0 ! ! A16 A(1,3,4) 118.8775 -DE/DX = 0.0 ! ! A17 A(1,3,5) 118.9956 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7871 -DE/DX = 0.0 ! ! A19 A(1,3,13) 127.356 -DE/DX = 0.0 ! ! A20 A(4,3,5) 113.8118 -DE/DX = 0.0 ! ! A21 A(4,3,12) 122.6431 -DE/DX = 0.0 ! ! A22 A(4,3,13) 82.2186 -DE/DX = 0.0 ! ! A23 A(5,3,9) 131.1035 -DE/DX = 0.0 ! ! A24 A(5,3,12) 85.556 -DE/DX = 0.0 ! ! A25 A(5,3,13) 87.1123 -DE/DX = 0.0 ! ! A26 A(9,3,12) 49.2445 -DE/DX = 0.0 ! ! A27 A(9,3,13) 48.8023 -DE/DX = 0.0 ! ! A28 A(12,3,13) 43.5995 -DE/DX = 0.0 ! ! A29 A(1,6,7) 118.996 -DE/DX = 0.0 ! ! A30 A(1,6,8) 118.8773 -DE/DX = 0.0 ! ! A31 A(1,6,9) 83.7877 -DE/DX = 0.0 ! ! A32 A(1,6,15) 127.3551 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8119 -DE/DX = 0.0 ! ! A34 A(7,6,9) 131.1042 -DE/DX = 0.0 ! ! A35 A(7,6,15) 87.1111 -DE/DX = 0.0 ! ! A36 A(7,6,16) 85.558 -DE/DX = 0.0 ! ! A37 A(8,6,15) 82.2202 -DE/DX = 0.0 ! ! A38 A(8,6,16) 122.6433 -DE/DX = 0.0 ! ! A39 A(9,6,15) 48.8025 -DE/DX = 0.0 ! ! A40 A(9,6,16) 49.2446 -DE/DX = 0.0 ! ! A41 A(15,6,16) 43.5994 -DE/DX = 0.0 ! ! A42 A(3,9,6) 53.5749 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4695 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.344 -DE/DX = 0.0 ! ! A45 A(3,9,14) 96.2204 -DE/DX = 0.0 ! ! A46 A(4,9,6) 59.4693 -DE/DX = 0.0 ! ! A47 A(4,9,8) 54.8315 -DE/DX = 0.0 ! ! A48 A(4,9,10) 86.7411 -DE/DX = 0.0 ! ! A49 A(4,9,14) 106.9384 -DE/DX = 0.0 ! ! A50 A(6,9,10) 109.3427 -DE/DX = 0.0 ! ! A51 A(6,9,11) 96.221 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.7395 -DE/DX = 0.0 ! ! A53 A(8,9,11) 106.9382 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.1675 -DE/DX = 0.0 ! ! A55 A(10,9,14) 118.1675 -DE/DX = 0.0 ! ! A56 A(11,9,14) 120.5106 -DE/DX = 0.0 ! ! A57 A(1,11,4) 49.2451 -DE/DX = 0.0 ! ! A58 A(1,11,5) 48.7978 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7798 -DE/DX = 0.0 ! ! A60 A(1,11,13) 131.0821 -DE/DX = 0.0 ! ! A61 A(4,11,5) 43.5973 -DE/DX = 0.0 ! ! A62 A(4,11,12) 122.6642 -DE/DX = 0.0 ! ! A63 A(4,11,13) 85.5339 -DE/DX = 0.0 ! ! A64 A(5,11,9) 127.3415 -DE/DX = 0.0 ! ! A65 A(5,11,12) 82.2398 -DE/DX = 0.0 ! ! A66 A(5,11,13) 87.098 -DE/DX = 0.0 ! ! A67 A(9,11,12) 118.8754 -DE/DX = 0.0 ! ! A68 A(9,11,13) 118.9971 -DE/DX = 0.0 ! ! A69 A(12,11,13) 113.8192 -DE/DX = 0.0 ! ! A70 A(1,14,7) 48.798 -DE/DX = 0.0 ! ! A71 A(1,14,8) 49.2452 -DE/DX = 0.0 ! ! A72 A(1,14,9) 83.7804 -DE/DX = 0.0 ! ! A73 A(1,14,15) 131.0827 -DE/DX = 0.0 ! ! A74 A(7,14,8) 43.5973 -DE/DX = 0.0 ! ! A75 A(7,14,9) 127.3406 -DE/DX = 0.0 ! ! A76 A(7,14,15) 87.0968 -DE/DX = 0.0 ! ! A77 A(7,14,16) 82.2414 -DE/DX = 0.0 ! ! A78 A(8,14,15) 85.5358 -DE/DX = 0.0 ! ! A79 A(8,14,16) 122.6644 -DE/DX = 0.0 ! ! A80 A(9,14,15) 118.9975 -DE/DX = 0.0 ! ! A81 A(9,14,16) 118.8752 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8193 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5628 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.1759 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.9105 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) -92.3475 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -35.8469 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 177.7662 -DE/DX = 0.0 ! ! D7 D(6,1,3,9) 43.6798 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) 67.2428 -DE/DX = 0.0 ! ! D9 D(14,1,3,4) -79.5304 -DE/DX = 0.0 ! ! D10 D(14,1,3,5) 134.0827 -DE/DX = 0.0 ! ! D11 D(14,1,3,9) -0.0036 -DE/DX = 0.0 ! ! D12 D(14,1,3,13) 23.5594 -DE/DX = 0.0 ! ! D13 D(16,1,3,4) -99.9094 -DE/DX = 0.0 ! ! D14 D(16,1,3,5) 113.7037 -DE/DX = 0.0 ! ! D15 D(16,1,3,9) -20.3827 -DE/DX = 0.0 ! ! D16 D(16,1,3,13) 3.1803 -DE/DX = 0.0 ! ! D17 D(2,1,6,7) -18.1775 -DE/DX = 0.0 ! ! D18 D(2,1,6,8) -164.565 -DE/DX = 0.0 ! ! D19 D(2,1,6,9) 115.9103 -DE/DX = 0.0 ! ! D20 D(2,1,6,15) 92.3437 -DE/DX = 0.0 ! ! D21 D(3,1,6,7) -177.7678 -DE/DX = 0.0 ! ! D22 D(3,1,6,8) 35.8446 -DE/DX = 0.0 ! ! D23 D(3,1,6,9) -43.6801 -DE/DX = 0.0 ! ! D24 D(3,1,6,15) -67.2466 -DE/DX = 0.0 ! ! D25 D(11,1,6,7) -134.0856 -DE/DX = 0.0 ! ! D26 D(11,1,6,8) 79.5269 -DE/DX = 0.0 ! ! D27 D(11,1,6,9) 0.0022 -DE/DX = 0.0 ! ! D28 D(11,1,6,15) -23.5643 -DE/DX = 0.0 ! ! D29 D(12,1,6,7) -113.7074 -DE/DX = 0.0 ! ! D30 D(12,1,6,8) 99.9051 -DE/DX = 0.0 ! ! D31 D(12,1,6,9) 20.3804 -DE/DX = 0.0 ! ! D32 D(12,1,6,15) -3.1861 -DE/DX = 0.0 ! ! D33 D(2,1,11,4) 141.1097 -DE/DX = 0.0 ! ! D34 D(2,1,11,5) 82.1842 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) -122.8061 -DE/DX = 0.0 ! ! D36 D(2,1,11,13) 113.6956 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) -96.0885 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) -155.014 -DE/DX = 0.0 ! ! D39 D(6,1,11,9) -0.0043 -DE/DX = 0.0 ! ! D40 D(6,1,11,13) -123.5026 -DE/DX = 0.0 ! ! D41 D(14,1,11,4) -118.6638 -DE/DX = 0.0 ! ! D42 D(14,1,11,5) -177.5893 -DE/DX = 0.0 ! ! D43 D(14,1,11,9) -22.5796 -DE/DX = 0.0 ! ! D44 D(14,1,11,13) -146.0779 -DE/DX = 0.0 ! ! D45 D(16,1,11,4) -144.9524 -DE/DX = 0.0 ! ! D46 D(16,1,11,5) 156.1221 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) -48.8682 -DE/DX = 0.0 ! ! D48 D(16,1,11,13) -172.3664 -DE/DX = 0.0 ! ! D49 D(2,1,14,7) -82.1856 -DE/DX = 0.0 ! ! D50 D(2,1,14,8) -141.1109 -DE/DX = 0.0 ! ! D51 D(2,1,14,9) 122.8086 -DE/DX = 0.0 ! ! D52 D(2,1,14,15) -113.6916 -DE/DX = 0.0 ! ! D53 D(3,1,14,7) 155.0127 -DE/DX = 0.0 ! ! D54 D(3,1,14,8) 96.0875 -DE/DX = 0.0 ! ! D55 D(3,1,14,9) 0.007 -DE/DX = 0.0 ! ! D56 D(3,1,14,15) 123.5068 -DE/DX = 0.0 ! ! D57 D(11,1,14,7) 177.5853 -DE/DX = 0.0 ! ! D58 D(11,1,14,8) 118.66 -DE/DX = 0.0 ! ! D59 D(11,1,14,9) 22.5796 -DE/DX = 0.0 ! ! D60 D(11,1,14,15) 146.0793 -DE/DX = 0.0 ! ! D61 D(12,1,14,7) -156.1265 -DE/DX = 0.0 ! ! D62 D(12,1,14,8) 144.9483 -DE/DX = 0.0 ! ! D63 D(12,1,14,9) 48.8678 -DE/DX = 0.0 ! ! D64 D(12,1,14,15) 172.3676 -DE/DX = 0.0 ! ! D65 D(1,3,9,6) -22.573 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.8628 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7802 -DE/DX = 0.0 ! ! D68 D(1,3,9,14) 0.007 -DE/DX = 0.0 ! ! D69 D(5,3,9,6) -146.0859 -DE/DX = 0.0 ! ! D70 D(5,3,9,8) -172.3756 -DE/DX = 0.0 ! ! D71 D(5,3,9,10) 113.707 -DE/DX = 0.0 ! ! D72 D(5,3,9,14) -123.5058 -DE/DX = 0.0 ! ! D73 D(12,3,9,6) -118.6662 -DE/DX = 0.0 ! ! D74 D(12,3,9,8) -144.9559 -DE/DX = 0.0 ! ! D75 D(12,3,9,10) 141.1266 -DE/DX = 0.0 ! ! D76 D(12,3,9,14) -96.0861 -DE/DX = 0.0 ! ! D77 D(13,3,9,6) -177.5929 -DE/DX = 0.0 ! ! D78 D(13,3,9,8) 156.1174 -DE/DX = 0.0 ! ! D79 D(13,3,9,10) 82.2 -DE/DX = 0.0 ! ! D80 D(13,3,9,14) -155.0128 -DE/DX = 0.0 ! ! D81 D(11,3,12,1) 116.2619 -DE/DX = 0.0 ! ! D82 D(3,4,9,11) 51.7476 -DE/DX = 0.0 ! ! D83 D(1,6,9,3) 22.573 -DE/DX = 0.0 ! ! D84 D(1,6,9,4) 48.8624 -DE/DX = 0.0 ! ! D85 D(1,6,9,10) 122.7827 -DE/DX = 0.0 ! ! D86 D(1,6,9,11) -0.0043 -DE/DX = 0.0 ! ! D87 D(7,6,9,3) 146.0874 -DE/DX = 0.0 ! ! D88 D(7,6,9,4) 172.3768 -DE/DX = 0.0 ! ! D89 D(7,6,9,10) -113.7029 -DE/DX = 0.0 ! ! D90 D(7,6,9,11) 123.51 -DE/DX = 0.0 ! ! D91 D(15,6,9,3) 177.5889 -DE/DX = 0.0 ! ! D92 D(15,6,9,4) -156.1217 -DE/DX = 0.0 ! ! D93 D(15,6,9,10) -82.2014 -DE/DX = 0.0 ! ! D94 D(15,6,9,11) 155.0116 -DE/DX = 0.0 ! ! D95 D(16,6,9,3) 118.6624 -DE/DX = 0.0 ! ! D96 D(16,6,9,4) 144.9518 -DE/DX = 0.0 ! ! D97 D(16,6,9,10) -141.1279 -DE/DX = 0.0 ! ! D98 D(16,6,9,11) 96.0851 -DE/DX = 0.0 ! ! D99 D(14,6,16,1) -116.2653 -DE/DX = 0.0 ! ! D100 D(6,8,9,14) -51.7449 -DE/DX = 0.0 ! ! D101 D(6,9,11,1) 0.0022 -DE/DX = 0.0 ! ! D102 D(6,9,11,5) 23.5681 -DE/DX = 0.0 ! ! D103 D(6,9,11,12) -79.5399 -DE/DX = 0.0 ! ! D104 D(6,9,11,13) 134.0584 -DE/DX = 0.0 ! ! D105 D(8,9,11,1) -20.3785 -DE/DX = 0.0 ! ! D106 D(8,9,11,5) 3.1874 -DE/DX = 0.0 ! ! D107 D(8,9,11,12) -99.9205 -DE/DX = 0.0 ! ! D108 D(8,9,11,13) 113.6777 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) -115.8663 -DE/DX = 0.0 ! ! D110 D(10,9,11,5) -92.3004 -DE/DX = 0.0 ! ! D111 D(10,9,11,12) 164.5916 -DE/DX = 0.0 ! ! D112 D(10,9,11,13) 18.1899 -DE/DX = 0.0 ! ! D113 D(14,9,11,1) 43.699 -DE/DX = 0.0 ! ! D114 D(14,9,11,5) 67.2649 -DE/DX = 0.0 ! ! D115 D(14,9,11,12) -35.8431 -DE/DX = 0.0 ! ! D116 D(14,9,11,13) 177.7552 -DE/DX = 0.0 ! ! D117 D(3,9,14,1) -0.0036 -DE/DX = 0.0 ! ! D118 D(3,9,14,7) -23.5731 -DE/DX = 0.0 ! ! D119 D(3,9,14,15) -134.0612 -DE/DX = 0.0 ! ! D120 D(3,9,14,16) 79.5364 -DE/DX = 0.0 ! ! D121 D(4,9,14,1) 20.3762 -DE/DX = 0.0 ! ! D122 D(4,9,14,7) -3.1932 -DE/DX = 0.0 ! ! D123 D(4,9,14,15) -113.6814 -DE/DX = 0.0 ! ! D124 D(4,9,14,16) 99.9162 -DE/DX = 0.0 ! ! D125 D(10,9,14,1) 115.866 -DE/DX = 0.0 ! ! D126 D(10,9,14,7) 92.2966 -DE/DX = 0.0 ! ! D127 D(10,9,14,15) -18.1915 -DE/DX = 0.0 ! ! D128 D(10,9,14,16) -164.5939 -DE/DX = 0.0 ! ! D129 D(11,9,14,1) -43.6992 -DE/DX = 0.0 ! ! D130 D(11,9,14,7) -67.2687 -DE/DX = 0.0 ! ! D131 D(11,9,14,15) -177.7568 -DE/DX = 0.0 ! ! D132 D(11,9,14,16) 35.8408 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406335 -0.000009 0.307602 2 1 0 1.775998 -0.000023 1.317975 3 6 0 0.981945 1.206262 -0.235596 4 1 0 0.850001 1.278385 -1.299247 5 1 0 1.296391 2.125698 0.226474 6 6 0 0.981935 -1.206259 -0.235627 7 1 0 1.296389 -2.125715 0.226398 8 1 0 0.849955 -1.278339 -1.299276 9 6 0 -1.406264 -0.000004 -0.307598 10 1 0 -1.775185 -0.000017 -1.318249 11 6 0 -0.982083 1.206275 0.235705 12 1 0 -0.850453 1.278373 1.299385 13 1 0 -1.296226 2.125702 -0.226581 14 6 0 -0.982081 -1.206266 0.235736 15 1 0 -1.296239 -2.125709 -0.226506 16 1 0 -0.850417 -1.278321 1.299414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389338 2.121138 0.000000 4 H 2.127384 3.056411 1.074228 0.000000 5 H 2.130094 2.437230 1.075987 1.801396 0.000000 6 C 1.389336 2.121136 2.412521 2.705947 3.378514 7 H 2.130096 2.437238 3.378518 3.756960 4.251413 8 H 2.127380 3.056411 2.705934 2.556724 3.756952 9 C 2.879094 3.573412 2.676528 2.776396 3.479681 10 H 3.572879 4.422734 3.198283 2.919979 4.042204 11 C 2.676720 3.198980 2.019786 2.391195 2.457004 12 H 2.776867 2.921111 2.391454 3.105549 2.545199 13 H 3.479631 4.042638 2.456729 2.544573 2.631905 14 C 2.676706 3.198947 3.146402 3.447635 4.036521 15 H 3.479624 4.042598 4.036365 4.164730 5.000138 16 H 2.776815 2.921035 3.447747 4.022587 4.165013 6 7 8 9 10 6 C 0.000000 7 H 1.075986 0.000000 8 H 1.074227 1.801397 0.000000 9 C 2.676513 3.479674 2.776345 0.000000 10 H 3.198250 4.042164 2.919902 1.075881 0.000000 11 C 3.146402 4.036543 3.447585 1.389322 2.121067 12 H 3.447797 4.165099 4.022587 2.127338 3.056374 13 H 4.036343 5.000139 4.164645 2.130093 2.437175 14 C 2.019788 2.457011 2.391195 1.389320 2.121066 15 H 2.456735 2.631890 2.544607 2.130095 2.437183 16 H 2.391455 2.545234 3.105552 2.127334 3.056373 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.075983 1.801459 0.000000 14 C 2.412541 2.705939 3.378525 0.000000 15 H 3.378528 3.756972 4.251411 1.075983 0.000000 16 H 2.705925 2.556694 3.756964 1.074215 1.801459 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 -1.412644 -0.000007 -0.277278 2 1 0 -1.803939 -0.000021 -1.279473 3 6 0 -0.976675 1.206263 0.256672 4 1 0 -0.821899 1.278385 1.317242 5 1 0 -1.300978 2.125700 -0.198532 6 6 0 -0.976668 -1.206258 0.256703 7 1 0 -1.300982 -2.125713 -0.198456 8 1 0 -0.821857 -1.278338 1.317270 9 6 0 1.412528 -0.000007 0.277325 10 1 0 1.803087 -0.000021 1.279814 11 6 0 0.976770 1.206273 -0.256735 12 1 0 0.822308 1.278371 -1.317340 13 1 0 1.300778 2.125699 0.198693 14 6 0 0.976763 -1.206268 -0.256765 15 1 0 1.300782 -2.125712 0.198617 16 1 0 0.822266 -1.278323 -1.317368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904581 4.0350468 2.4719073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10059 -1.03223 -0.95532 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57223 -0.52889 -0.50788 -0.50749 -0.50298 Alpha occ. eigenvalues -- -0.47907 -0.33725 -0.28104 Alpha virt. eigenvalues -- 0.14399 0.20694 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34117 0.37751 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41871 0.53010 0.53984 Alpha virt. eigenvalues -- 0.57301 0.57357 0.87994 0.88837 0.89381 Alpha virt. eigenvalues -- 0.93599 0.97949 0.98264 1.06944 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12111 1.14717 1.20024 Alpha virt. eigenvalues -- 1.26128 1.28946 1.29566 1.31542 1.33174 Alpha virt. eigenvalues -- 1.34296 1.38368 1.40639 1.41959 1.43380 Alpha virt. eigenvalues -- 1.45960 1.48839 1.61260 1.62725 1.67693 Alpha virt. eigenvalues -- 1.77703 1.95884 2.00074 2.28260 2.30814 Alpha virt. eigenvalues -- 2.75404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303566 0.407692 0.438445 -0.049695 -0.044480 0.438446 2 H 0.407692 0.468904 -0.042433 0.002276 -0.002382 -0.042433 3 C 0.438445 -0.042433 5.373497 0.397055 0.387646 -0.112793 4 H -0.049695 0.002276 0.397055 0.474433 -0.024083 0.000552 5 H -0.044480 -0.002382 0.387646 -0.024083 0.471749 0.003386 6 C 0.438446 -0.042433 -0.112793 0.000552 0.003386 5.373501 7 H -0.044479 -0.002382 0.003386 -0.000042 -0.000062 0.387646 8 H -0.049695 0.002276 0.000552 0.001854 -0.000042 0.397055 9 C -0.052687 0.000011 -0.055879 -0.006397 0.001085 -0.055881 10 H 0.000011 0.000004 0.000219 0.000402 -0.000017 0.000219 11 C -0.055844 0.000218 0.093263 -0.021077 -0.010551 -0.018445 12 H -0.006384 0.000400 -0.021050 0.000964 -0.000567 0.000462 13 H 0.001084 -0.000016 -0.010568 -0.000568 -0.000292 0.000187 14 C -0.055846 0.000218 -0.018445 0.000462 0.000187 0.093260 15 H 0.001084 -0.000016 0.000187 -0.000011 0.000000 -0.010568 16 H -0.006384 0.000401 0.000462 -0.000005 -0.000011 -0.021050 7 8 9 10 11 12 1 C -0.044479 -0.049695 -0.052687 0.000011 -0.055844 -0.006384 2 H -0.002382 0.002276 0.000011 0.000004 0.000218 0.000400 3 C 0.003386 0.000552 -0.055879 0.000219 0.093263 -0.021050 4 H -0.000042 0.001854 -0.006397 0.000402 -0.021077 0.000964 5 H -0.000062 -0.000042 0.001085 -0.000017 -0.010551 -0.000567 6 C 0.387646 0.397055 -0.055881 0.000219 -0.018445 0.000462 7 H 0.471747 -0.024082 0.001085 -0.000017 0.000187 -0.000011 8 H -0.024082 0.474433 -0.006398 0.000402 0.000462 -0.000005 9 C 0.001085 -0.006398 5.303626 0.407690 0.438447 -0.049697 10 H -0.000017 0.000402 0.407690 0.468958 -0.042448 0.002277 11 C 0.000187 0.000462 0.438447 -0.042448 5.373497 0.397045 12 H -0.000011 -0.000005 -0.049697 0.002277 0.397045 0.474393 13 H 0.000000 -0.000011 -0.044482 -0.002382 0.387648 -0.024071 14 C -0.010551 -0.021077 0.438448 -0.042449 -0.112792 0.000551 15 H -0.000292 -0.000568 -0.044482 -0.002382 0.003386 -0.000042 16 H -0.000567 0.000964 -0.049697 0.002277 0.000551 0.001854 13 14 15 16 1 C 0.001084 -0.055846 0.001084 -0.006384 2 H -0.000016 0.000218 -0.000016 0.000401 3 C -0.010568 -0.018445 0.000187 0.000462 4 H -0.000568 0.000462 -0.000011 -0.000005 5 H -0.000292 0.000187 0.000000 -0.000011 6 C 0.000187 0.093260 -0.010568 -0.021050 7 H 0.000000 -0.010551 -0.000292 -0.000567 8 H -0.000011 -0.021077 -0.000568 0.000964 9 C -0.044482 0.438448 -0.044482 -0.049697 10 H -0.002382 -0.042449 -0.002382 0.002277 11 C 0.387648 -0.112792 0.003386 0.000551 12 H -0.024071 0.000551 -0.000042 0.001854 13 H 0.471732 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373501 0.387648 0.397045 15 H -0.000062 0.387648 0.471729 -0.024071 16 H -0.000042 0.397045 -0.024071 0.474394 Mulliken atomic charges: 1 1 C -0.224832 2 H 0.207261 3 C -0.433543 4 H 0.223880 5 H 0.218433 6 C -0.433543 7 H 0.218434 8 H 0.223880 9 C -0.224790 10 H 0.207234 11 C -0.433546 12 H 0.223879 13 H 0.218458 14 C -0.433546 15 H 0.218459 16 H 0.223880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017571 3 C 0.008771 6 C 0.008772 9 C -0.017556 11 C 0.008792 14 C 0.008793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8273 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= -44.3837 YY= -35.6400 ZZ= -36.8787 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3275 ZZ= 2.0888 XY= 0.0000 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0004 XXY= -0.0001 XXZ= -0.0050 XZZ= 0.0017 YZZ= 0.0002 YYZ= 0.0015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5855 YYYY= -308.2584 ZZZZ= -86.4833 XXXY= 0.0000 XXXZ= 13.2215 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6628 ZZZY= 0.0000 XXYY= -111.4627 XXZZ= -73.4657 YYZZ= -68.8284 XXYZ= 0.0000 YYXZ= 4.0322 ZZXY= 0.0000 N-N= 2.317706600033D+02 E-N=-1.001881701336D+03 KE= 2.312271914735D+02 1|1|UNPC-CHWS-104|FTS|RHF|3-21G|C6H10|YY2809|11-Nov-2011|0||# opt=(ts, modredundant) hf/3-21g geom=connectivity||transition_c2h_thirdopt_new| |0,1|C,1.4063350626,-0.0000086572,0.3076017316|H,1.7759976384,-0.00002 34748,1.3179750953|C,0.9819453485,1.2062617972,-0.2355959756|H,0.85000 13448,1.2783847913,-1.2992473195|H,1.296390662,2.1256980361,0.22647404 53|C,0.9819347062,-1.2062592219,-0.2356267855|H,1.2963889795,-2.125714 7517,0.2263977709|H,0.849955289,-1.2783391294,-1.2992761534|C,-1.40626 37066,-0.000003611,-0.3075979179|H,-1.7751849781,-0.0000169494,-1.3182 494883|C,-0.9820834506,1.2062750078,0.2357052346|H,-0.8504534237,1.278 3727738,1.299385203|H,-1.2962263094,2.1257016732,-0.2265810517|C,-0.98 20814223,-1.2062655355,0.2357357046|H,-1.2962394292,-2.1257091621,-0.2 265055724|H,-0.8504168811,-1.2783213564,1.2994137291||Version=IA32W-G0 9RevB.01|State=1-A|HF=-231.619322|RMSD=2.215e-009|RMSF=5.474e-005|Dipo le=0.0001032,-0.0000086,-0.0000068|Quadrupole=-4.0890533,2.4738975,1.6 151558,0.0000113,1.3862691,-0.0000021|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 11 14:44:09 2011.