Entering Link 1 = C:\G09W\l1.exe PID= 2304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\Allyl Fragment\Chair TS\Freeze co-ordinate opt method\freeze_coordinate_method_part_1.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- freeze_coordinate_method_part_1 ------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.45902 0.11475 0. H -0.41875 0.0055 1.06765 H 0.46852 0.26255 -0.51721 C -1.66793 0.06594 -0.68133 H -1.64711 0.18148 -1.75055 C -2.90196 -0.1222 -0.07318 H -3.80828 -0.15228 -0.64532 H -2.98374 -0.24329 0.99082 C -0.09272 -2.03053 -0.3053 H -0.01462 -2.0596 -1.37605 H 0.81427 -1.90873 0.25346 C -1.323 -2.14655 0.32795 H -1.34021 -2.11048 1.40285 C -2.53252 -2.30607 -0.33512 H -3.45704 -2.39112 0.20126 H -2.57631 -2.3489 -1.40736 The following ModRedundant input section has been read: B 6 14 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,9) 2.1976 Frozen ! ! R5 R(1,10) 2.6113 estimate D2E/DX2 ! ! R6 R(1,11) 2.4042 estimate D2E/DX2 ! ! R7 R(1,12) 2.4428 estimate D2E/DX2 ! ! R8 R(1,13) 2.7742 estimate D2E/DX2 ! ! R9 R(2,9) 2.4772 estimate D2E/DX2 ! ! R10 R(2,12) 2.4487 estimate D2E/DX2 ! ! R11 R(3,9) 2.3702 estimate D2E/DX2 ! ! R12 R(4,5) 1.0756 estimate D2E/DX2 ! ! R13 R(4,6) 1.3885 estimate D2E/DX2 ! ! R14 R(4,9) 2.6491 estimate D2E/DX2 ! ! R15 R(4,10) 2.781 estimate D2E/DX2 ! ! R16 R(4,12) 2.4562 estimate D2E/DX2 ! ! R17 R(4,14) 2.5483 estimate D2E/DX2 ! ! R18 R(4,16) 2.6803 estimate D2E/DX2 ! ! R19 R(6,7) 1.0722 estimate D2E/DX2 ! ! R20 R(6,8) 1.074 estimate D2E/DX2 ! ! R21 R(6,12) 2.5985 estimate D2E/DX2 ! ! R22 R(6,14) 2.2303 Frozen ! ! R23 R(6,15) 2.3519 estimate D2E/DX2 ! ! R24 R(6,16) 2.6162 estimate D2E/DX2 ! ! R25 R(7,14) 2.5224 estimate D2E/DX2 ! ! R26 R(8,12) 2.6115 estimate D2E/DX2 ! ! R27 R(8,14) 2.4933 estimate D2E/DX2 ! ! R28 R(9,10) 1.074 estimate D2E/DX2 ! ! R29 R(9,11) 1.0722 estimate D2E/DX2 ! ! R30 R(9,12) 1.3885 estimate D2E/DX2 ! ! R31 R(12,13) 1.0756 estimate D2E/DX2 ! ! R32 R(12,14) 1.3885 estimate D2E/DX2 ! ! R33 R(14,15) 1.0722 estimate D2E/DX2 ! ! R34 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.6438 estimate D2E/DX2 ! ! A4 A(2,1,11) 77.8616 estimate D2E/DX2 ! ! A5 A(2,1,13) 55.0833 estimate D2E/DX2 ! ! A6 A(3,1,4) 121.4197 estimate D2E/DX2 ! ! A7 A(3,1,10) 73.3434 estimate D2E/DX2 ! ! A8 A(3,1,11) 73.0653 estimate D2E/DX2 ! ! A9 A(3,1,12) 119.8878 estimate D2E/DX2 ! ! A10 A(3,1,13) 128.9955 estimate D2E/DX2 ! ! A11 A(4,1,11) 118.8975 estimate D2E/DX2 ! ! A12 A(4,1,13) 86.7544 estimate D2E/DX2 ! ! A13 A(9,1,13) 48.7143 estimate D2E/DX2 ! ! A14 A(10,1,11) 42.6584 estimate D2E/DX2 ! ! A15 A(10,1,12) 50.2188 estimate D2E/DX2 ! ! A16 A(10,1,13) 69.6732 estimate D2E/DX2 ! ! A17 A(11,1,12) 52.7027 estimate D2E/DX2 ! ! A18 A(11,1,13) 55.9306 estimate D2E/DX2 ! ! A19 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A20 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A21 A(1,4,14) 105.1559 estimate D2E/DX2 ! ! A22 A(1,4,16) 117.3649 estimate D2E/DX2 ! ! A23 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A24 A(5,4,9) 102.3912 estimate D2E/DX2 ! ! A25 A(5,4,10) 79.7623 estimate D2E/DX2 ! ! A26 A(5,4,12) 120.1654 estimate D2E/DX2 ! ! A27 A(5,4,14) 103.9807 estimate D2E/DX2 ! ! A28 A(5,4,16) 80.4489 estimate D2E/DX2 ! ! A29 A(6,4,9) 111.0417 estimate D2E/DX2 ! ! A30 A(6,4,10) 122.2891 estimate D2E/DX2 ! ! A31 A(9,4,14) 56.3459 estimate D2E/DX2 ! ! A32 A(9,4,16) 61.768 estimate D2E/DX2 ! ! A33 A(10,4,12) 47.9855 estimate D2E/DX2 ! ! A34 A(10,4,14) 61.5891 estimate D2E/DX2 ! ! A35 A(10,4,16) 56.3027 estimate D2E/DX2 ! ! A36 A(12,4,16) 49.2555 estimate D2E/DX2 ! ! A37 A(4,6,7) 121.4197 estimate D2E/DX2 ! ! A38 A(4,6,8) 121.1212 estimate D2E/DX2 ! ! A39 A(4,6,15) 113.0525 estimate D2E/DX2 ! ! A40 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A41 A(7,6,12) 125.0398 estimate D2E/DX2 ! ! A42 A(7,6,15) 80.5435 estimate D2E/DX2 ! ! A43 A(7,6,16) 79.0012 estimate D2E/DX2 ! ! A44 A(8,6,15) 75.9752 estimate D2E/DX2 ! ! A45 A(8,6,16) 114.7557 estimate D2E/DX2 ! ! A46 A(12,6,15) 51.232 estimate D2E/DX2 ! ! A47 A(12,6,16) 48.7007 estimate D2E/DX2 ! ! A48 A(15,6,16) 42.9272 estimate D2E/DX2 ! ! A49 A(2,9,3) 44.4042 estimate D2E/DX2 ! ! A50 A(2,9,4) 49.4568 estimate D2E/DX2 ! ! A51 A(2,9,10) 125.7587 estimate D2E/DX2 ! ! A52 A(2,9,11) 74.2851 estimate D2E/DX2 ! ! A53 A(3,9,4) 50.3937 estimate D2E/DX2 ! ! A54 A(3,9,10) 85.402 estimate D2E/DX2 ! ! A55 A(3,9,11) 74.7165 estimate D2E/DX2 ! ! A56 A(3,9,12) 109.354 estimate D2E/DX2 ! ! A57 A(4,9,11) 119.1473 estimate D2E/DX2 ! ! A58 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A59 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A60 A(11,9,12) 121.4197 estimate D2E/DX2 ! ! A61 A(1,12,6) 58.199 estimate D2E/DX2 ! ! A62 A(1,12,8) 65.4398 estimate D2E/DX2 ! ! A63 A(1,12,14) 110.5065 estimate D2E/DX2 ! ! A64 A(2,12,4) 51.999 estimate D2E/DX2 ! ! A65 A(2,12,6) 65.5654 estimate D2E/DX2 ! ! A66 A(2,12,8) 61.1608 estimate D2E/DX2 ! ! A67 A(2,12,13) 71.0084 estimate D2E/DX2 ! ! A68 A(2,12,14) 124.533 estimate D2E/DX2 ! ! A69 A(4,12,8) 50.0957 estimate D2E/DX2 ! ! A70 A(4,12,13) 112.2213 estimate D2E/DX2 ! ! A71 A(6,12,9) 113.7591 estimate D2E/DX2 ! ! A72 A(6,12,13) 96.8011 estimate D2E/DX2 ! ! A73 A(8,12,9) 128.1932 estimate D2E/DX2 ! ! A74 A(8,12,13) 73.2461 estimate D2E/DX2 ! ! A75 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A76 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A77 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A78 A(4,14,7) 50.2156 estimate D2E/DX2 ! ! A79 A(4,14,8) 50.4734 estimate D2E/DX2 ! ! A80 A(4,14,15) 115.7432 estimate D2E/DX2 ! ! A81 A(7,14,8) 42.9003 estimate D2E/DX2 ! ! A82 A(7,14,12) 113.6528 estimate D2E/DX2 ! ! A83 A(7,14,15) 72.1307 estimate D2E/DX2 ! ! A84 A(7,14,16) 83.7225 estimate D2E/DX2 ! ! A85 A(8,14,15) 69.1182 estimate D2E/DX2 ! ! A86 A(8,14,16) 123.817 estimate D2E/DX2 ! ! A87 A(12,14,15) 121.4197 estimate D2E/DX2 ! ! A88 A(12,14,16) 121.1212 estimate D2E/DX2 ! ! A89 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -64.7745 estimate D2E/DX2 ! ! D4 D(2,1,4,16) -86.438 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D7 D(3,1,4,14) 115.2255 estimate D2E/DX2 ! ! D8 D(3,1,4,16) 93.562 estimate D2E/DX2 ! ! D9 D(11,1,4,5) -86.9797 estimate D2E/DX2 ! ! D10 D(11,1,4,6) 93.0203 estimate D2E/DX2 ! ! D11 D(11,1,4,14) 28.2458 estimate D2E/DX2 ! ! D12 D(11,1,4,16) 6.5823 estimate D2E/DX2 ! ! D13 D(13,1,4,5) -134.7427 estimate D2E/DX2 ! ! D14 D(13,1,4,6) 45.2573 estimate D2E/DX2 ! ! D15 D(13,1,4,14) -19.5173 estimate D2E/DX2 ! ! D16 D(13,1,4,16) -41.1808 estimate D2E/DX2 ! ! D17 D(3,1,12,6) -145.3817 estimate D2E/DX2 ! ! D18 D(3,1,12,8) -171.173 estimate D2E/DX2 ! ! D19 D(3,1,12,14) -116.6666 estimate D2E/DX2 ! ! D20 D(10,1,12,6) -120.7129 estimate D2E/DX2 ! ! D21 D(10,1,12,8) -146.5042 estimate D2E/DX2 ! ! D22 D(10,1,12,14) -91.9978 estimate D2E/DX2 ! ! D23 D(11,1,12,6) -176.0514 estimate D2E/DX2 ! ! D24 D(11,1,12,8) 158.1573 estimate D2E/DX2 ! ! D25 D(11,1,12,14) -147.3363 estimate D2E/DX2 ! ! D26 D(1,2,9,12) -110.0276 estimate D2E/DX2 ! ! D27 D(1,4,6,7) -180.0 estimate D2E/DX2 ! ! D28 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D29 D(1,4,6,15) -87.0924 estimate D2E/DX2 ! ! D30 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D31 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D32 D(5,4,6,15) 92.9076 estimate D2E/DX2 ! ! D33 D(9,4,6,7) -117.598 estimate D2E/DX2 ! ! D34 D(9,4,6,8) 62.402 estimate D2E/DX2 ! ! D35 D(9,4,6,15) -24.6904 estimate D2E/DX2 ! ! D36 D(10,4,6,7) -95.5121 estimate D2E/DX2 ! ! D37 D(10,4,6,8) 84.4879 estimate D2E/DX2 ! ! D38 D(10,4,6,15) -2.6045 estimate D2E/DX2 ! ! D39 D(5,4,9,2) 144.5563 estimate D2E/DX2 ! ! D40 D(5,4,9,3) 85.3837 estimate D2E/DX2 ! ! D41 D(5,4,9,11) 116.8232 estimate D2E/DX2 ! ! D42 D(6,4,9,2) -88.7921 estimate D2E/DX2 ! ! D43 D(6,4,9,3) -147.9648 estimate D2E/DX2 ! ! D44 D(6,4,9,11) -116.5252 estimate D2E/DX2 ! ! D45 D(14,4,9,2) -116.7651 estimate D2E/DX2 ! ! D46 D(14,4,9,3) -175.9377 estimate D2E/DX2 ! ! D47 D(14,4,9,11) -144.4982 estimate D2E/DX2 ! ! D48 D(16,4,9,2) -143.5502 estimate D2E/DX2 ! ! D49 D(16,4,9,3) 157.2772 estimate D2E/DX2 ! ! D50 D(16,4,9,11) -171.2833 estimate D2E/DX2 ! ! D51 D(9,4,10,1) -52.1319 estimate D2E/DX2 ! ! D52 D(5,4,12,2) 138.2277 estimate D2E/DX2 ! ! D53 D(5,4,12,8) -140.0849 estimate D2E/DX2 ! ! D54 D(5,4,12,13) 178.294 estimate D2E/DX2 ! ! D55 D(10,4,12,2) 101.3837 estimate D2E/DX2 ! ! D56 D(10,4,12,8) -176.9289 estimate D2E/DX2 ! ! D57 D(10,4,12,13) 141.45 estimate D2E/DX2 ! ! D58 D(16,4,12,2) 179.2884 estimate D2E/DX2 ! ! D59 D(16,4,12,8) -99.0242 estimate D2E/DX2 ! ! D60 D(16,4,12,13) -140.6454 estimate D2E/DX2 ! ! D61 D(1,4,14,7) 149.3285 estimate D2E/DX2 ! ! D62 D(1,4,14,8) 92.6121 estimate D2E/DX2 ! ! D63 D(1,4,14,15) 116.9821 estimate D2E/DX2 ! ! D64 D(5,4,14,7) -86.1886 estimate D2E/DX2 ! ! D65 D(5,4,14,8) -142.9049 estimate D2E/DX2 ! ! D66 D(5,4,14,15) -118.535 estimate D2E/DX2 ! ! D67 D(9,4,14,7) 178.0776 estimate D2E/DX2 ! ! D68 D(9,4,14,8) 121.3612 estimate D2E/DX2 ! ! D69 D(9,4,14,15) 145.7312 estimate D2E/DX2 ! ! D70 D(10,4,14,7) -156.1339 estimate D2E/DX2 ! ! D71 D(10,4,14,8) 147.1497 estimate D2E/DX2 ! ! D72 D(10,4,14,15) 171.5197 estimate D2E/DX2 ! ! D73 D(7,6,12,1) 143.0165 estimate D2E/DX2 ! ! D74 D(7,6,12,2) 170.6331 estimate D2E/DX2 ! ! D75 D(7,6,12,9) 111.6608 estimate D2E/DX2 ! ! D76 D(7,6,12,13) -123.8335 estimate D2E/DX2 ! ! D77 D(15,6,12,1) 177.8775 estimate D2E/DX2 ! ! D78 D(15,6,12,2) -154.5058 estimate D2E/DX2 ! ! D79 D(15,6,12,9) 146.5218 estimate D2E/DX2 ! ! D80 D(15,6,12,13) -88.9725 estimate D2E/DX2 ! ! D81 D(16,6,12,1) 120.8689 estimate D2E/DX2 ! ! D82 D(16,6,12,2) 148.4856 estimate D2E/DX2 ! ! D83 D(16,6,12,9) 89.5132 estimate D2E/DX2 ! ! D84 D(16,6,12,13) -145.9811 estimate D2E/DX2 ! ! D85 D(14,6,16,4) -109.7526 estimate D2E/DX2 ! ! D86 D(6,8,12,14) -59.0932 estimate D2E/DX2 ! ! D87 D(3,9,12,6) 28.7427 estimate D2E/DX2 ! ! D88 D(3,9,12,8) 6.5241 estimate D2E/DX2 ! ! D89 D(3,9,12,13) -83.5224 estimate D2E/DX2 ! ! D90 D(3,9,12,14) 96.4776 estimate D2E/DX2 ! ! D91 D(10,9,12,6) -67.7349 estimate D2E/DX2 ! ! D92 D(10,9,12,8) -89.9536 estimate D2E/DX2 ! ! D93 D(10,9,12,13) -180.0 estimate D2E/DX2 ! ! D94 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D95 D(11,9,12,6) 112.2651 estimate D2E/DX2 ! ! D96 D(11,9,12,8) 90.0464 estimate D2E/DX2 ! ! D97 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D98 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D99 D(1,12,14,7) -26.3846 estimate D2E/DX2 ! ! D100 D(1,12,14,15) -109.2044 estimate D2E/DX2 ! ! D101 D(1,12,14,16) 70.7956 estimate D2E/DX2 ! ! D102 D(2,12,14,7) -2.4056 estimate D2E/DX2 ! ! D103 D(2,12,14,15) -85.2254 estimate D2E/DX2 ! ! D104 D(2,12,14,16) 94.7746 estimate D2E/DX2 ! ! D105 D(9,12,14,7) -97.1802 estimate D2E/DX2 ! ! D106 D(9,12,14,15) -180.0 estimate D2E/DX2 ! ! D107 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D108 D(13,12,14,7) 82.8198 estimate D2E/DX2 ! ! D109 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D110 D(13,12,14,16) -180.0 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459016 0.114754 0.000000 2 1 0 -0.418753 0.005505 1.067653 3 1 0 0.468519 0.262547 -0.517207 4 6 0 -1.667931 0.065945 -0.681331 5 1 0 -1.647107 0.181479 -1.750549 6 6 0 -2.901958 -0.122199 -0.073181 7 1 0 -3.808278 -0.152282 -0.645324 8 1 0 -2.983737 -0.243286 0.990816 9 6 0 -0.092718 -2.030528 -0.305305 10 1 0 -0.014620 -2.059597 -1.376050 11 1 0 0.814266 -1.908735 0.253457 12 6 0 -1.322999 -2.146550 0.327953 13 1 0 -1.340209 -2.110484 1.402855 14 6 0 -2.532524 -2.306068 -0.335122 15 1 0 -3.457042 -2.391116 0.201256 16 1 0 -2.576312 -2.348902 -1.407357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072226 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116704 3.079300 2.450220 1.075644 0.000000 6 C 2.455497 2.735712 3.421302 1.388549 2.116704 7 H 3.421302 3.801062 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801062 2.150126 3.079300 9 C 2.197640 2.477245 2.370249 2.649130 3.065589 10 H 2.611284 3.224850 2.522575 2.781007 2.797800 11 H 2.404162 2.418174 2.329791 3.306734 3.800446 12 C 2.442850 2.448705 3.118907 2.456169 3.137665 13 H 2.774200 2.332134 3.548156 3.031184 3.910401 14 C 3.205015 3.432081 3.954390 2.548299 2.995879 15 H 3.912550 3.965556 4.792509 3.164969 3.701845 16 H 3.540225 4.040293 4.108896 2.680253 2.717357 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 3.404031 4.177177 3.637602 0.000000 10 H 3.713179 4.308555 4.209120 1.073983 0.000000 11 H 4.136269 5.026017 4.212154 1.072226 1.834422 12 C 2.598465 3.331815 2.611485 1.388549 2.150126 13 H 2.927631 3.757787 2.521387 2.116704 3.079300 14 C 2.230331 2.522413 2.493346 2.455497 2.735712 15 H 2.351897 2.419182 2.336792 3.421302 3.801062 16 H 2.616157 2.631269 3.217274 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075644 0.000000 14 C 3.421302 1.388549 2.116704 0.000000 15 H 4.298778 2.151745 2.450220 1.072226 0.000000 16 H 3.801062 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574218 -1.458703 -0.241491 2 1 0 0.704941 -1.302606 -1.295998 3 1 0 1.366368 -1.951118 0.287369 4 6 0 -0.578026 -1.037575 0.408935 5 1 0 -0.653706 -1.220811 1.466152 6 6 0 -1.638999 -0.395466 -0.215644 7 1 0 -2.508254 -0.089736 0.332618 8 1 0 -1.618841 -0.186253 -1.268860 9 6 0 1.638709 0.402934 0.238913 10 1 0 1.666324 0.335107 1.310396 11 1 0 2.476392 0.010288 -0.303105 12 6 0 0.557781 0.977838 -0.416182 13 1 0 0.585074 1.018292 -1.490718 14 6 0 -0.556062 1.503954 0.224617 15 1 0 -1.365938 1.937816 -0.328133 16 1 0 -0.638090 1.491130 1.295386 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5434203 4.0901509 2.5466328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5987994798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.553481537 A.U. after 14 cycles Convg = 0.2547D-08 -V/T = 2.0014 ********************************************************************** 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 -- -11.17694 -11.17482 -11.16822 -11.16241 -11.15627 Alpha occ. eigenvalues -- -11.15100 -1.10397 -1.02431 -0.95342 -0.87166 Alpha occ. eigenvalues -- -0.76157 -0.76017 -0.65120 -0.63775 -0.61503 Alpha occ. eigenvalues -- -0.58308 -0.54393 -0.51565 -0.50696 -0.49621 Alpha occ. eigenvalues -- -0.49278 -0.28535 -0.27116 Alpha virt. eigenvalues -- 0.13014 0.20125 0.26313 0.26905 0.27858 Alpha virt. eigenvalues -- 0.29780 0.32374 0.33864 0.37004 0.37692 Alpha virt. eigenvalues -- 0.37975 0.38655 0.43374 0.52680 0.55489 Alpha virt. eigenvalues -- 0.57295 0.61767 0.88383 0.88786 0.91545 Alpha virt. eigenvalues -- 0.95134 0.95915 1.00999 1.04367 1.06080 Alpha virt. eigenvalues -- 1.06357 1.08824 1.11083 1.15023 1.18612 Alpha virt. eigenvalues -- 1.21990 1.29411 1.30099 1.32829 1.35088 Alpha virt. eigenvalues -- 1.35333 1.38062 1.41240 1.42504 1.42736 Alpha virt. eigenvalues -- 1.48134 1.55787 1.59176 1.65273 1.73868 Alpha virt. eigenvalues -- 1.81554 1.83508 2.11386 2.22895 2.26824 Alpha virt. eigenvalues -- 2.68993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.399110 0.400148 0.392843 0.466563 -0.038133 -0.095577 2 H 0.400148 0.467060 -0.020209 -0.051469 0.001851 0.001915 3 H 0.392843 -0.020209 0.450586 -0.044852 -0.001381 0.002393 4 C 0.466563 -0.051469 -0.044852 5.373521 0.405868 0.472447 5 H -0.038133 0.001851 -0.001381 0.405868 0.451327 -0.038192 6 C -0.095577 0.001915 0.002393 0.472447 -0.038192 5.337578 7 H 0.002390 0.000013 -0.000043 -0.045305 -0.001391 0.391275 8 H 0.001995 0.001354 0.000009 -0.051271 0.001833 0.398061 9 C 0.044152 -0.014636 -0.007601 -0.057853 0.000611 -0.011265 10 H -0.007248 0.000594 -0.000315 -0.000332 0.000467 0.000251 11 H -0.008796 -0.000198 -0.001465 0.000880 0.000006 0.000041 12 C -0.090093 -0.005576 0.000190 -0.146710 0.000984 -0.059430 13 H -0.000521 0.000755 0.000054 0.001096 0.000010 0.000442 14 C -0.023407 0.000746 0.000140 -0.074133 0.000889 0.036783 15 H 0.000190 -0.000011 0.000000 0.000049 0.000004 -0.008905 16 H 0.000552 0.000004 0.000000 -0.001275 0.000371 -0.007320 7 8 9 10 11 12 1 C 0.002390 0.001995 0.044152 -0.007248 -0.008796 -0.090093 2 H 0.000013 0.001354 -0.014636 0.000594 -0.000198 -0.005576 3 H -0.000043 0.000009 -0.007601 -0.000315 -0.001465 0.000190 4 C -0.045305 -0.051271 -0.057853 -0.000332 0.000880 -0.146710 5 H -0.001391 0.001833 0.000611 0.000467 0.000006 0.000984 6 C 0.391275 0.398061 -0.011265 0.000251 0.000041 -0.059430 7 H 0.450049 -0.020880 0.000007 0.000001 0.000000 0.000850 8 H -0.020880 0.463522 0.000321 0.000006 -0.000003 -0.002844 9 C 0.000007 0.000321 5.341272 0.395858 0.392018 0.460251 10 H 0.000001 0.000006 0.395858 0.454350 -0.020221 -0.050035 11 H 0.000000 -0.000003 0.392018 -0.020221 0.453039 -0.046946 12 C 0.000850 -0.002844 0.460251 -0.050035 -0.046946 5.410882 13 H 0.000015 0.000801 -0.040055 0.001840 -0.001230 0.404947 14 C -0.004103 -0.012119 -0.092587 0.001656 0.002401 0.479775 15 H -0.001057 -0.000770 0.002416 0.000008 -0.000045 -0.047302 16 H -0.000133 0.000552 0.001469 0.001447 0.000010 -0.051987 13 14 15 16 1 C -0.000521 -0.023407 0.000190 0.000552 2 H 0.000755 0.000746 -0.000011 0.000004 3 H 0.000054 0.000140 0.000000 0.000000 4 C 0.001096 -0.074133 0.000049 -0.001275 5 H 0.000010 0.000889 0.000004 0.000371 6 C 0.000442 0.036783 -0.008905 -0.007320 7 H 0.000015 -0.004103 -0.001057 -0.000133 8 H 0.000801 -0.012119 -0.000770 0.000552 9 C -0.040055 -0.092587 0.002416 0.001469 10 H 0.001840 0.001656 0.000008 0.001447 11 H -0.001230 0.002401 -0.000045 0.000010 12 C 0.404947 0.479775 -0.047302 -0.051987 13 H 0.452406 -0.037715 -0.001332 0.001874 14 C -0.037715 5.359413 0.395134 0.399292 15 H -0.001332 0.395134 0.457764 -0.020461 16 H 0.001874 0.399292 -0.020461 0.463269 Mulliken atomic charges: 1 1 C -0.444168 2 H 0.217661 3 H 0.229653 4 C -0.247222 5 H 0.214874 6 C -0.420497 7 H 0.228311 8 H 0.219434 9 C -0.414376 10 H 0.221672 11 H 0.230507 12 C -0.256955 13 H 0.216615 14 C -0.432166 15 H 0.224318 16 H 0.212338 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003146 4 C -0.032348 6 C 0.027247 9 C 0.037803 12 C -0.040339 14 C 0.004490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 561.4297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1101 Y= -0.0406 Z= 0.0336 Tot= 0.1220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9507 YY= -45.7553 ZZ= -35.8169 XY= -4.7290 XZ= -0.0885 YZ= -0.5825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5570 YY= -6.2477 ZZ= 3.6907 XY= -4.7290 XZ= -0.0885 YZ= -0.5825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1288 YYY= -0.5005 ZZZ= 0.2216 XYY= 0.1096 XXY= -0.2705 XXZ= 0.4897 XZZ= 0.2074 YZZ= 0.3254 YYZ= 1.2227 XYZ= 0.6154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.4147 YYYY= -362.9247 ZZZZ= -91.7287 XXXY= -20.0567 XXXZ= -3.8570 YYYX= -19.8041 YYYZ= -4.1651 ZZZX= -0.0106 ZZZY= -1.0089 XXYY= -117.4759 XXZZ= -71.9786 YYZZ= -69.5871 XXYZ= -1.6675 YYXZ= 1.2694 ZZXY= -2.2244 N-N= 2.325987994798D+02 E-N=-1.003406956316D+03 KE= 2.312300909428D+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 -0.010797681 -0.025825162 -0.025030599 2 1 0.000534855 0.012878005 -0.001481125 3 1 -0.002093157 0.014029231 0.001164857 4 6 -0.012149025 0.087209215 0.009212152 5 1 -0.000046615 -0.000735506 0.000355662 6 6 0.030804909 -0.025662514 -0.022684102 7 1 -0.000198503 0.007995486 0.000850687 8 1 -0.001968114 0.011201802 -0.001043057 9 6 -0.027451592 0.030902016 0.020023164 10 1 0.000701752 -0.005850837 0.001654780 11 1 0.000729662 -0.012222052 0.000093904 12 6 0.002656148 -0.100129581 -0.006381029 13 1 0.000036324 0.000302839 -0.000689108 14 6 0.016760456 0.025774638 0.021870816 15 1 0.002320086 -0.013703145 0.000146125 16 1 0.000160495 -0.006164436 0.001936873 ------------------------------------------------------------------- Cartesian Forces: Max 0.100129581 RMS 0.023258677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017257446 RMS 0.003984035 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02085 0.02154 0.02666 0.03177 0.03586 Eigenvalues --- 0.03901 0.03976 0.04128 0.04472 0.04590 Eigenvalues --- 0.04670 0.04853 0.04925 0.05119 0.05508 Eigenvalues --- 0.05691 0.06044 0.06265 0.06572 0.06881 Eigenvalues --- 0.07742 0.08137 0.09085 0.09714 0.09975 Eigenvalues --- 0.10131 0.24156 0.24428 0.24974 0.25918 Eigenvalues --- 0.26887 0.28352 0.29097 0.29693 0.31117 Eigenvalues --- 0.31533 0.32253 0.32487 0.33138 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81657682D-02 EMin= 2.08452970D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.01232524 RMS(Int)= 0.00031640 Iteration 2 RMS(Cart)= 0.00017144 RMS(Int)= 0.00025241 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025241 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00004954 Iteration 2 RMS(Cart)= 0.00000935 RMS(Int)= 0.00005326 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00006085 Iteration 4 RMS(Cart)= 0.00000609 RMS(Int)= 0.00006902 Iteration 5 RMS(Cart)= 0.00000491 RMS(Int)= 0.00007653 Iteration 6 RMS(Cart)= 0.00000396 RMS(Int)= 0.00008303 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00008848 Iteration 8 RMS(Cart)= 0.00000258 RMS(Int)= 0.00009301 Iteration 9 RMS(Cart)= 0.00000208 RMS(Int)= 0.00009672 Iteration 10 RMS(Cart)= 0.00000168 RMS(Int)= 0.00009976 Iteration 11 RMS(Cart)= 0.00000136 RMS(Int)= 0.00010223 Iteration 12 RMS(Cart)= 0.00000109 RMS(Int)= 0.00010424 Iteration 13 RMS(Cart)= 0.00000088 RMS(Int)= 0.00010587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 0.00014 0.00000 0.00253 0.00226 2.03180 R2 2.02621 -0.00331 0.00000 -0.00512 -0.00510 2.02111 R3 2.62398 -0.01255 0.00000 -0.02001 -0.01980 2.60418 R4 4.15294 0.00034 0.00000 0.00000 0.00004 4.15297 R5 4.93461 -0.00307 0.00000 -0.01755 -0.01786 4.91675 R6 4.54321 0.00396 0.00000 0.03152 0.03122 4.57443 R7 4.61632 0.00598 0.00000 0.08256 0.08225 4.69857 R8 5.24248 0.00563 0.00000 0.07546 0.07516 5.31764 R9 4.68131 -0.00312 0.00000 -0.00986 -0.01017 4.67115 R10 4.62738 0.00592 0.00000 0.07989 0.07974 4.70712 R11 4.47912 0.00616 0.00000 0.04576 0.04555 4.52467 R12 2.03267 -0.00043 0.00000 -0.00076 -0.00076 2.03191 R13 2.62398 -0.01696 0.00000 -0.02772 -0.02718 2.59679 R14 5.00613 0.00041 0.00000 0.03918 0.03888 5.04501 R15 5.25534 0.00076 0.00000 0.03465 0.03426 5.28960 R16 4.64149 0.01696 0.00000 0.13656 0.13585 4.77734 R17 4.81559 0.00400 0.00000 0.07439 0.07397 4.88955 R18 5.06494 0.00324 0.00000 0.06431 0.06389 5.12884 R19 2.02621 -0.00290 0.00000 -0.00294 -0.00292 2.02329 R20 2.02953 0.00054 0.00000 0.00391 0.00390 2.03344 R21 4.91039 -0.00014 0.00000 0.04042 0.04018 4.95057 R22 4.21472 0.00142 0.00000 0.00000 0.00004 4.21475 R23 4.44444 0.00661 0.00000 0.04631 0.04614 4.49058 R24 4.94382 -0.00317 0.00000 -0.01936 -0.01962 4.92420 R25 4.76667 0.00368 0.00000 0.02286 0.02258 4.78925 R26 4.93499 0.00157 0.00000 0.04646 0.04621 4.98120 R27 4.71174 -0.00146 0.00000 -0.00586 -0.00623 4.70551 R28 2.02953 0.00125 0.00000 0.00366 0.00381 2.03334 R29 2.02621 -0.00208 0.00000 -0.00226 -0.00224 2.02397 R30 2.62398 -0.01403 0.00000 -0.02185 -0.02125 2.60273 R31 2.03267 -0.00229 0.00000 -0.00337 -0.00340 2.02927 R32 2.62398 -0.01726 0.00000 -0.02990 -0.02979 2.59418 R33 2.02621 -0.00385 0.00000 -0.00562 -0.00565 2.02057 R34 2.02953 0.00076 0.00000 0.00235 0.00225 2.03179 A1 2.05005 -0.00248 0.00000 -0.01087 -0.01103 2.03902 A2 2.11396 0.00330 0.00000 0.00671 0.00635 2.12031 A3 2.01836 -0.00139 0.00000 -0.00351 -0.00362 2.01474 A4 1.35894 -0.00209 0.00000 -0.00618 -0.00615 1.35279 A5 0.96139 0.00126 0.00000 0.00927 0.00918 0.97056 A6 2.11917 -0.00081 0.00000 0.00416 0.00359 2.12276 A7 1.28008 0.00230 0.00000 0.01997 0.01997 1.30006 A8 1.27523 0.00370 0.00000 0.02312 0.02306 1.29829 A9 2.09244 -0.00023 0.00000 0.01126 0.01126 2.10370 A10 2.25140 -0.00092 0.00000 0.00594 0.00594 2.25734 A11 2.07515 0.00241 0.00000 0.01954 0.01956 2.09472 A12 1.51415 0.00503 0.00000 0.01967 0.01971 1.53386 A13 0.85022 -0.00416 0.00000 -0.01771 -0.01773 0.83249 A14 0.74453 -0.00085 0.00000 -0.00294 -0.00299 0.74154 A15 0.87648 -0.00198 0.00000 -0.00697 -0.00700 0.86948 A16 1.21603 -0.00255 0.00000 -0.01208 -0.01206 1.20396 A17 0.91984 -0.00465 0.00000 -0.01610 -0.01594 0.90389 A18 0.97617 -0.00461 0.00000 -0.01715 -0.01705 0.95912 A19 2.05682 0.00123 0.00000 -0.00002 -0.00014 2.05668 A20 2.16954 -0.00278 0.00000 -0.00065 -0.00182 2.16772 A21 1.83532 -0.00682 0.00000 -0.02914 -0.02905 1.80627 A22 2.04840 -0.00589 0.00000 -0.03151 -0.03139 2.01702 A23 2.05682 0.00156 0.00000 0.00067 0.00047 2.05730 A24 1.78706 0.00184 0.00000 0.00672 0.00668 1.79375 A25 1.39212 0.00161 0.00000 0.00862 0.00852 1.40064 A26 2.09728 -0.00082 0.00000 -0.00793 -0.00774 2.08954 A27 1.81481 0.00183 0.00000 0.00573 0.00562 1.82042 A28 1.40410 0.00196 0.00000 0.01086 0.01067 1.41476 A29 1.93804 -0.00700 0.00000 -0.03908 -0.03929 1.89875 A30 2.13435 -0.00581 0.00000 -0.03963 -0.03973 2.09462 A31 0.98342 -0.00736 0.00000 -0.02172 -0.02156 0.96187 A32 1.07806 -0.00581 0.00000 -0.01892 -0.01876 1.05930 A33 0.83751 -0.00290 0.00000 -0.01459 -0.01436 0.82315 A34 1.07493 -0.00558 0.00000 -0.01685 -0.01667 1.05826 A35 0.98267 -0.00473 0.00000 -0.01277 -0.01266 0.97001 A36 0.85967 -0.00419 0.00000 -0.02232 -0.02186 0.83781 A37 2.11917 -0.00184 0.00000 0.00158 0.00097 2.12014 A38 2.11396 0.00478 0.00000 0.01147 0.01105 2.12502 A39 1.97314 0.00339 0.00000 0.03328 0.03345 2.00658 A40 2.05005 -0.00294 0.00000 -0.01304 -0.01335 2.03670 A41 2.18236 -0.00191 0.00000 0.00181 0.00168 2.18403 A42 1.40575 0.00265 0.00000 0.01368 0.01349 1.41924 A43 1.37883 0.00080 0.00000 0.01036 0.01029 1.38912 A44 1.32602 -0.00192 0.00000 -0.00513 -0.00522 1.32080 A45 2.00287 -0.00135 0.00000 -0.00208 -0.00237 2.00049 A46 0.89417 -0.00518 0.00000 -0.01536 -0.01529 0.87888 A47 0.84999 -0.00218 0.00000 -0.00646 -0.00652 0.84347 A48 0.74922 -0.00129 0.00000 -0.00288 -0.00301 0.74621 A49 0.77500 -0.00142 0.00000 -0.00577 -0.00588 0.76912 A50 0.86318 -0.00151 0.00000 -0.00546 -0.00555 0.85764 A51 2.19490 -0.00226 0.00000 -0.01073 -0.01104 2.18386 A52 1.29652 0.00133 0.00000 0.01306 0.01308 1.30960 A53 0.87954 -0.00405 0.00000 -0.01247 -0.01239 0.86715 A54 1.49055 -0.00243 0.00000 -0.01014 -0.01026 1.48028 A55 1.30405 0.00267 0.00000 0.01667 0.01650 1.32055 A56 1.90859 0.00380 0.00000 0.03415 0.03432 1.94291 A57 2.07951 -0.00062 0.00000 0.00745 0.00737 2.08688 A58 2.05005 -0.00321 0.00000 -0.01314 -0.01337 2.03668 A59 2.11396 0.00337 0.00000 0.00690 0.00666 2.12062 A60 2.11917 -0.00016 0.00000 0.00625 0.00551 2.12468 A61 1.01576 -0.00772 0.00000 -0.02425 -0.02400 0.99176 A62 1.14214 -0.00634 0.00000 -0.02172 -0.02143 1.12070 A63 1.92870 -0.00615 0.00000 -0.03121 -0.03115 1.89755 A64 0.90755 -0.00422 0.00000 -0.02484 -0.02431 0.88325 A65 1.14433 -0.00642 0.00000 -0.02223 -0.02205 1.12228 A66 1.06746 -0.00544 0.00000 -0.01699 -0.01683 1.05062 A67 1.23933 0.00130 0.00000 0.00802 0.00786 1.24719 A68 2.17351 -0.00561 0.00000 -0.03490 -0.03486 2.13865 A69 0.87433 -0.00380 0.00000 -0.01871 -0.01842 0.85591 A70 1.95863 -0.00167 0.00000 -0.01352 -0.01319 1.94544 A71 1.98547 -0.00788 0.00000 -0.04318 -0.04325 1.94222 A72 1.68950 0.00085 0.00000 0.00235 0.00232 1.69182 A73 2.23739 -0.00730 0.00000 -0.04647 -0.04641 2.19098 A74 1.27839 0.00092 0.00000 0.00561 0.00556 1.28394 A75 2.05682 0.00082 0.00000 -0.00250 -0.00307 2.05376 A76 2.16954 -0.00178 0.00000 0.00348 0.00228 2.17182 A77 2.05682 0.00096 0.00000 -0.00098 -0.00126 2.05556 A78 0.87643 -0.00532 0.00000 -0.01557 -0.01542 0.86100 A79 0.88093 -0.00249 0.00000 -0.00924 -0.00926 0.87167 A80 2.02010 -0.00096 0.00000 0.01012 0.01019 2.03029 A81 0.74875 -0.00136 0.00000 -0.00442 -0.00447 0.74428 A82 1.98362 0.00231 0.00000 0.02170 0.02187 2.00549 A83 1.25892 0.00369 0.00000 0.02356 0.02351 1.28243 A84 1.46123 -0.00287 0.00000 -0.01008 -0.01013 1.45110 A85 1.20634 0.00191 0.00000 0.01874 0.01882 1.22516 A86 2.16102 -0.00295 0.00000 -0.01156 -0.01169 2.14933 A87 2.11917 -0.00063 0.00000 0.00380 0.00321 2.12238 A88 2.11396 0.00338 0.00000 0.00386 0.00368 2.11765 A89 2.05005 -0.00275 0.00000 -0.00766 -0.00777 2.04228 D1 -3.14159 -0.00147 0.00000 -0.00896 -0.00905 3.13254 D2 0.00000 -0.00793 0.00000 -0.06877 -0.06915 -0.06915 D3 -1.13053 -0.00335 0.00000 -0.02250 -0.02247 -1.15300 D4 -1.50863 -0.00163 0.00000 -0.01299 -0.01335 -1.52198 D5 0.00000 0.00498 0.00000 0.04247 0.04268 0.04268 D6 3.14159 -0.00148 0.00000 -0.01735 -0.01742 3.12417 D7 2.01106 0.00310 0.00000 0.02893 0.02926 2.04033 D8 1.63296 0.00482 0.00000 0.03843 0.03838 1.67134 D9 -1.51808 -0.00074 0.00000 -0.00072 -0.00078 -1.51887 D10 1.62351 -0.00720 0.00000 -0.06053 -0.06088 1.56263 D11 0.49298 -0.00262 0.00000 -0.01426 -0.01420 0.47878 D12 0.11488 -0.00090 0.00000 -0.00476 -0.00508 0.10980 D13 -2.35170 0.00255 0.00000 0.01684 0.01666 -2.33505 D14 0.78989 -0.00391 0.00000 -0.04297 -0.04344 0.74645 D15 -0.34064 0.00067 0.00000 0.00330 0.00324 -0.33740 D16 -0.71874 0.00239 0.00000 0.01281 0.01236 -0.70638 D17 -2.53739 -0.00113 0.00000 -0.00557 -0.00572 -2.54311 D18 -2.98753 -0.00243 0.00000 -0.00684 -0.00707 -2.99460 D19 -2.03622 -0.00206 0.00000 -0.01891 -0.01899 -2.05520 D20 -2.10684 0.00124 0.00000 0.00442 0.00422 -2.10261 D21 -2.55698 -0.00006 0.00000 0.00316 0.00287 -2.55411 D22 -1.60566 0.00031 0.00000 -0.00891 -0.00904 -1.61471 D23 -3.07268 -0.00056 0.00000 -0.00188 -0.00201 -3.07469 D24 2.76037 -0.00186 0.00000 -0.00314 -0.00336 2.75700 D25 -2.57150 -0.00149 0.00000 -0.01521 -0.01528 -2.58678 D26 -1.92034 -0.00147 0.00000 -0.01259 -0.01227 -1.93262 D27 -3.14159 0.00225 0.00000 0.01547 0.01549 -3.12610 D28 0.00000 0.00838 0.00000 0.07207 0.07266 0.07266 D29 -1.52005 0.00688 0.00000 0.05447 0.05466 -1.46539 D30 0.00000 -0.00422 0.00000 -0.04434 -0.04463 -0.04463 D31 -3.14159 0.00191 0.00000 0.01226 0.01254 -3.12905 D32 1.62154 0.00042 0.00000 -0.00534 -0.00545 1.61609 D33 -2.05247 -0.00221 0.00000 -0.02265 -0.02319 -2.07566 D34 1.08912 0.00393 0.00000 0.03396 0.03397 1.12310 D35 -0.43093 0.00243 0.00000 0.01636 0.01598 -0.41495 D36 -1.66700 -0.00398 0.00000 -0.03276 -0.03281 -1.69981 D37 1.47459 0.00215 0.00000 0.02385 0.02436 1.49895 D38 -0.04546 0.00066 0.00000 0.00625 0.00636 -0.03909 D39 2.52298 0.00033 0.00000 -0.00139 -0.00146 2.52152 D40 1.49023 -0.00041 0.00000 -0.00209 -0.00202 1.48821 D41 2.03895 -0.00133 0.00000 -0.00509 -0.00521 2.03374 D42 -1.54971 -0.00052 0.00000 -0.01814 -0.01808 -1.56780 D43 -2.58247 -0.00127 0.00000 -0.01884 -0.01864 -2.60111 D44 -2.03375 -0.00218 0.00000 -0.02184 -0.02183 -2.05558 D45 -2.03794 0.00048 0.00000 -0.00138 -0.00164 -2.03957 D46 -3.07069 -0.00027 0.00000 -0.00209 -0.00219 -3.07289 D47 -2.52197 -0.00119 0.00000 -0.00508 -0.00539 -2.52736 D48 -2.50542 -0.00083 0.00000 -0.00026 -0.00063 -2.50605 D49 2.74500 -0.00158 0.00000 -0.00097 -0.00119 2.74382 D50 -2.98946 -0.00250 0.00000 -0.00397 -0.00438 -2.99384 D51 -0.90987 -0.00172 0.00000 -0.00605 -0.00634 -0.91621 D52 2.41253 0.00135 0.00000 0.00023 0.00010 2.41263 D53 -2.44494 -0.00100 0.00000 0.00600 0.00594 -2.43900 D54 3.11182 0.00019 0.00000 0.00050 0.00049 3.11231 D55 1.76948 0.00167 0.00000 -0.00818 -0.00821 1.76127 D56 -3.08799 -0.00067 0.00000 -0.00241 -0.00237 -3.09036 D57 2.46877 0.00052 0.00000 -0.00791 -0.00782 2.46095 D58 3.12917 -0.00038 0.00000 -0.00101 -0.00103 3.12814 D59 -1.72830 -0.00273 0.00000 0.00476 0.00481 -1.72349 D60 -2.45472 -0.00154 0.00000 -0.00074 -0.00064 -2.45537 D61 2.60627 0.00189 0.00000 0.01666 0.01669 2.62297 D62 1.61639 0.00028 0.00000 0.01168 0.01174 1.62812 D63 2.04172 0.00199 0.00000 0.01409 0.01413 2.05585 D64 -1.50427 0.00088 0.00000 0.00528 0.00534 -1.49893 D65 -2.49416 -0.00073 0.00000 0.00030 0.00039 -2.49378 D66 -2.06883 0.00098 0.00000 0.00272 0.00278 -2.06604 D67 3.10804 0.00117 0.00000 0.00479 0.00485 3.11289 D68 2.11815 -0.00044 0.00000 -0.00019 -0.00011 2.11804 D69 2.54349 0.00127 0.00000 0.00222 0.00229 2.54577 D70 -2.72505 0.00271 0.00000 0.00632 0.00647 -2.71858 D71 2.56825 0.00110 0.00000 0.00133 0.00151 2.56976 D72 2.99358 0.00281 0.00000 0.00375 0.00391 2.99749 D73 2.49611 0.00170 0.00000 0.00935 0.00959 2.50570 D74 2.97811 0.00248 0.00000 0.00603 0.00641 2.98452 D75 1.94885 0.00336 0.00000 0.02726 0.02714 1.97598 D76 -2.16130 0.00133 0.00000 0.00644 0.00657 -2.15473 D77 3.10455 0.00113 0.00000 0.00541 0.00554 3.11009 D78 -2.69664 0.00191 0.00000 0.00209 0.00236 -2.69427 D79 2.55729 0.00279 0.00000 0.02332 0.02309 2.58038 D80 -1.55286 0.00076 0.00000 0.00250 0.00253 -1.55033 D81 2.10956 -0.00065 0.00000 -0.00118 -0.00093 2.10864 D82 2.59156 0.00012 0.00000 -0.00449 -0.00410 2.58746 D83 1.56230 0.00101 0.00000 0.01674 0.01662 1.57892 D84 -2.54785 -0.00102 0.00000 -0.00409 -0.00394 -2.55179 D85 -1.91554 -0.00123 0.00000 -0.01096 -0.01074 -1.92628 D86 -1.03137 -0.00155 0.00000 -0.00095 -0.00132 -1.03269 D87 0.50165 -0.00314 0.00000 -0.01505 -0.01461 0.48704 D88 0.11387 -0.00087 0.00000 -0.00282 -0.00305 0.11081 D89 -1.45774 0.00108 0.00000 0.01600 0.01584 -1.44190 D90 1.68385 -0.00696 0.00000 -0.05405 -0.05453 1.62933 D91 -1.18220 -0.00401 0.00000 -0.02747 -0.02728 -1.20948 D92 -1.56999 -0.00174 0.00000 -0.01524 -0.01572 -1.58571 D93 -3.14159 0.00021 0.00000 0.00358 0.00317 -3.13842 D94 0.00000 -0.00783 0.00000 -0.06647 -0.06720 -0.06720 D95 1.95939 0.00222 0.00000 0.02646 0.02720 1.98660 D96 1.57161 0.00449 0.00000 0.03869 0.03876 1.61037 D97 0.00000 0.00644 0.00000 0.05751 0.05766 0.05766 D98 -3.14159 -0.00160 0.00000 -0.01254 -0.01271 3.12888 D99 -0.46050 0.00307 0.00000 0.01489 0.01476 -0.44574 D100 -1.90598 -0.00252 0.00000 -0.02757 -0.02801 -1.93399 D101 1.23562 0.00269 0.00000 0.01841 0.01833 1.25395 D102 -0.04199 0.00060 0.00000 0.00012 0.00063 -0.04135 D103 -1.48746 -0.00499 0.00000 -0.04234 -0.04213 -1.52960 D104 1.65413 0.00021 0.00000 0.00364 0.00421 1.65834 D105 -1.69611 0.00830 0.00000 0.06349 0.06398 -1.63214 D106 -3.14159 0.00271 0.00000 0.02103 0.02121 -3.12038 D107 0.00000 0.00792 0.00000 0.06701 0.06755 0.06755 D108 1.44548 0.00026 0.00000 -0.00656 -0.00646 1.43902 D109 0.00000 -0.00533 0.00000 -0.04902 -0.04923 -0.04923 D110 -3.14159 -0.00013 0.00000 -0.00304 -0.00288 3.13871 Item Value Threshold Converged? Maximum Force 0.017115 0.000450 NO RMS Force 0.003995 0.000300 NO Maximum Displacement 0.076458 0.001800 NO RMS Displacement 0.012374 0.001200 NO Predicted change in Energy=-1.492847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465362 0.120156 -0.013083 2 1 0 -0.417744 0.016921 1.056071 3 1 0 0.459874 0.284320 -0.523838 4 6 0 -1.668338 0.101637 -0.685082 5 1 0 -1.648351 0.218306 -1.753787 6 6 0 -2.884351 -0.123680 -0.086023 7 1 0 -3.792148 -0.142322 -0.653399 8 1 0 -2.978019 -0.238183 0.979807 9 6 0 -0.109272 -2.030094 -0.294741 10 1 0 -0.022017 -2.057059 -1.366858 11 1 0 0.801095 -1.924704 0.259565 12 6 0 -1.325360 -2.187010 0.332537 13 1 0 -1.341951 -2.146490 1.405487 14 6 0 -2.525774 -2.312382 -0.321544 15 1 0 -3.446816 -2.413137 0.212123 16 1 0 -2.575885 -2.355796 -1.394674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075181 0.000000 3 H 1.069524 1.826973 0.000000 4 C 1.378070 2.145408 2.142116 0.000000 5 H 2.106929 3.074126 2.441668 1.075241 0.000000 6 C 2.432342 2.721819 3.397350 1.374164 2.103827 7 H 3.398001 3.786060 4.275337 2.138011 2.436550 8 H 2.725378 2.574083 3.788545 2.145366 3.073913 9 C 2.197659 2.471865 2.394352 2.669706 3.090774 10 H 2.601831 3.213810 2.534749 2.799135 2.823466 11 H 2.420682 2.426912 2.368531 3.331143 3.826991 12 C 2.486376 2.490900 3.166688 2.528060 3.200409 13 H 2.813971 2.378360 3.588552 3.087245 3.958176 14 C 3.202763 3.430345 3.962055 2.587440 3.037363 15 H 3.918847 3.974004 4.804180 3.208122 3.744833 16 H 3.534606 4.036522 4.116358 2.714063 2.759581 6 7 8 9 10 6 C 0.000000 7 H 1.070681 0.000000 8 H 1.076048 1.827391 0.000000 9 C 3.373283 4.154022 3.614571 0.000000 10 H 3.683944 4.288255 4.189641 1.076000 0.000000 11 H 4.116507 5.010816 4.200572 1.071041 1.827643 12 C 2.619728 3.352292 2.635938 1.377305 2.145584 13 H 2.948790 3.776131 2.549422 2.103288 3.071827 14 C 2.230351 2.534362 2.490049 2.433082 2.725192 15 H 2.376315 2.454584 2.353621 3.397475 3.788036 16 H 2.605774 2.632158 3.206892 2.720315 2.571431 11 12 13 14 15 11 H 0.000000 12 C 2.143814 0.000000 13 H 2.440282 1.073844 0.000000 14 C 3.399417 1.372783 2.100380 0.000000 15 H 4.276162 2.136869 2.434271 1.069238 0.000000 16 H 3.785015 2.139055 3.067133 1.075176 1.828553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392841 -1.515906 -0.246737 2 1 0 0.553348 -1.370348 -1.299858 3 1 0 1.108836 -2.117690 0.272001 4 6 0 -0.715308 -1.000931 0.390354 5 1 0 -0.821615 -1.189073 1.443655 6 6 0 -1.656863 -0.206627 -0.218647 7 1 0 -2.495042 0.181878 0.322535 8 1 0 -1.617347 0.012826 -1.271338 9 6 0 1.658125 0.212637 0.244079 10 1 0 1.676097 0.121315 1.316045 11 1 0 2.458704 -0.255013 -0.292116 12 6 0 0.687634 0.948208 -0.399390 13 1 0 0.726558 0.995479 -1.471486 14 6 0 -0.368978 1.558201 0.229907 15 1 0 -1.108219 2.103373 -0.317433 16 1 0 -0.466021 1.543760 1.300597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394900 4.0757036 2.5309992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6726918860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.570658215 A.U. after 14 cycles Convg = 0.7115D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432399 -0.027552443 -0.015891059 2 1 -0.000507424 0.012060105 -0.002086959 3 1 -0.000128040 0.013331190 -0.000043279 4 6 -0.008058832 0.070418821 0.001524179 5 1 -0.000061375 0.000251059 -0.000130626 6 6 0.016413981 -0.025832540 -0.013027746 7 1 -0.001351222 0.006906210 -0.000128298 8 1 -0.000631800 0.010599827 -0.002429702 9 6 -0.015219911 0.032204771 0.010899899 10 1 -0.000236022 -0.005712091 0.002785499 11 1 0.001265358 -0.010999700 0.001013993 12 6 0.003589949 -0.080170758 0.001490510 13 1 0.000268483 -0.001202931 0.001252046 14 6 0.004567356 0.024311492 0.011113874 15 1 0.000058521 -0.012782804 0.001155907 16 1 0.000463378 -0.005830208 0.002501762 ------------------------------------------------------------------- Cartesian Forces: Max 0.080170758 RMS 0.018584443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013286820 RMS 0.002664957 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-02 DEPred=-1.49D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1761D+00 Trust test= 1.15D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02374352 RMS(Int)= 0.00270734 Iteration 2 RMS(Cart)= 0.00146667 RMS(Int)= 0.00145936 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00145935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145935 Iteration 1 RMS(Cart)= 0.00007018 RMS(Int)= 0.00029349 Iteration 2 RMS(Cart)= 0.00005668 RMS(Int)= 0.00031547 Iteration 3 RMS(Cart)= 0.00004577 RMS(Int)= 0.00036037 Iteration 4 RMS(Cart)= 0.00003696 RMS(Int)= 0.00040879 Iteration 5 RMS(Cart)= 0.00002985 RMS(Int)= 0.00045332 Iteration 6 RMS(Cart)= 0.00002411 RMS(Int)= 0.00049185 Iteration 7 RMS(Cart)= 0.00001947 RMS(Int)= 0.00052428 Iteration 8 RMS(Cart)= 0.00001572 RMS(Int)= 0.00055116 Iteration 9 RMS(Cart)= 0.00001270 RMS(Int)= 0.00057326 Iteration 10 RMS(Cart)= 0.00001026 RMS(Int)= 0.00059134 Iteration 11 RMS(Cart)= 0.00000828 RMS(Int)= 0.00060607 Iteration 12 RMS(Cart)= 0.00000669 RMS(Int)= 0.00061805 Iteration 13 RMS(Cart)= 0.00000540 RMS(Int)= 0.00062778 Iteration 14 RMS(Cart)= 0.00000436 RMS(Int)= 0.00063566 Iteration 15 RMS(Cart)= 0.00000352 RMS(Int)= 0.00064205 Iteration 16 RMS(Cart)= 0.00000285 RMS(Int)= 0.00064722 Iteration 17 RMS(Cart)= 0.00000230 RMS(Int)= 0.00065140 Iteration 18 RMS(Cart)= 0.00000186 RMS(Int)= 0.00065479 Iteration 19 RMS(Cart)= 0.00000150 RMS(Int)= 0.00065753 Iteration 20 RMS(Cart)= 0.00000121 RMS(Int)= 0.00065974 Iteration 21 RMS(Cart)= 0.00000098 RMS(Int)= 0.00066153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03180 -0.00083 0.00453 0.00000 0.00317 2.03497 R2 2.02111 -0.00043 -0.01021 0.00000 -0.00995 2.01116 R3 2.60418 -0.00488 -0.03960 0.00000 -0.03802 2.56616 R4 4.15297 -0.00104 0.00007 0.00000 0.00000 4.15298 R5 4.91675 -0.00296 -0.03573 0.00000 -0.03769 4.87906 R6 4.57443 0.00245 0.06244 0.00000 0.06045 4.63487 R7 4.69857 0.00554 0.16451 0.00000 0.16247 4.86104 R8 5.31764 0.00569 0.15031 0.00000 0.14836 5.46600 R9 4.67115 -0.00229 -0.02033 0.00000 -0.02198 4.64916 R10 4.70712 0.00522 0.15947 0.00000 0.15841 4.86553 R11 4.52467 0.00444 0.09110 0.00000 0.08949 4.61416 R12 2.03191 0.00016 -0.00152 0.00000 -0.00152 2.03039 R13 2.59679 -0.00730 -0.05437 0.00000 -0.05066 2.54613 R14 5.04501 0.00163 0.07777 0.00000 0.07606 5.12108 R15 5.28960 0.00083 0.06852 0.00000 0.06612 5.35572 R16 4.77734 0.01329 0.27171 0.00000 0.26764 5.04498 R17 4.88955 0.00482 0.14793 0.00000 0.14535 5.03490 R18 5.12884 0.00329 0.12778 0.00000 0.12530 5.25413 R19 2.02329 -0.00056 -0.00584 0.00000 -0.00563 2.01767 R20 2.03344 -0.00100 0.00780 0.00000 0.00784 2.04128 R21 4.95057 0.00202 0.08036 0.00000 0.07897 5.02954 R22 4.21475 0.00029 0.00007 0.00000 0.00000 4.21475 R23 4.49058 0.00517 0.09229 0.00000 0.09091 4.58150 R24 4.92420 -0.00252 -0.03924 0.00000 -0.04077 4.88343 R25 4.78925 0.00243 0.04516 0.00000 0.04331 4.83256 R26 4.98120 0.00194 0.09242 0.00000 0.09077 5.07197 R27 4.70551 -0.00129 -0.01246 0.00000 -0.01474 4.69077 R28 2.03334 0.00005 0.00762 0.00000 0.00851 2.04185 R29 2.02397 -0.00047 -0.00448 0.00000 -0.00422 2.01975 R30 2.60273 -0.00623 -0.04249 0.00000 -0.03852 2.56421 R31 2.02927 -0.00102 -0.00680 0.00000 -0.00695 2.02232 R32 2.59418 -0.00722 -0.05958 0.00000 -0.05859 2.53560 R33 2.02057 -0.00084 -0.01129 0.00000 -0.01127 2.00930 R34 2.03179 -0.00022 0.00451 0.00000 0.00401 2.03580 A1 2.03902 -0.00084 -0.02206 0.00000 -0.02289 2.01613 A2 2.12031 0.00124 0.01270 0.00000 0.01049 2.13080 A3 2.01474 -0.00024 -0.00725 0.00000 -0.00779 2.00696 A4 1.35279 -0.00055 -0.01230 0.00000 -0.01203 1.34076 A5 0.97056 0.00084 0.01835 0.00000 0.01781 0.98838 A6 2.12276 -0.00066 0.00718 0.00000 0.00366 2.12643 A7 1.30006 0.00236 0.03994 0.00000 0.03994 1.34000 A8 1.29829 0.00284 0.04611 0.00000 0.04575 1.34403 A9 2.10370 0.00090 0.02252 0.00000 0.02254 2.12623 A10 2.25734 0.00018 0.01189 0.00000 0.01200 2.26934 A11 2.09472 0.00214 0.03913 0.00000 0.03939 2.13410 A12 1.53386 0.00339 0.03941 0.00000 0.03966 1.57352 A13 0.83249 -0.00239 -0.03547 0.00000 -0.03551 0.79698 A14 0.74154 -0.00021 -0.00598 0.00000 -0.00617 0.73537 A15 0.86948 -0.00114 -0.01400 0.00000 -0.01412 0.85536 A16 1.20396 -0.00163 -0.02413 0.00000 -0.02392 1.18005 A17 0.90389 -0.00239 -0.03188 0.00000 -0.03091 0.87298 A18 0.95912 -0.00264 -0.03411 0.00000 -0.03345 0.92566 A19 2.05668 0.00082 -0.00029 0.00000 -0.00107 2.05561 A20 2.16772 -0.00204 -0.00364 0.00000 -0.01094 2.15678 A21 1.80627 -0.00432 -0.05810 0.00000 -0.05766 1.74861 A22 2.01702 -0.00410 -0.06277 0.00000 -0.06222 1.95480 A23 2.05730 0.00096 0.00095 0.00000 -0.00025 2.05705 A24 1.79375 0.00146 0.01336 0.00000 0.01308 1.80683 A25 1.40064 0.00152 0.01704 0.00000 0.01645 1.41708 A26 2.08954 -0.00006 -0.01548 0.00000 -0.01445 2.07510 A27 1.82042 0.00135 0.01123 0.00000 0.01054 1.83096 A28 1.41476 0.00169 0.02133 0.00000 0.02020 1.43496 A29 1.89875 -0.00475 -0.07858 0.00000 -0.07993 1.81883 A30 2.09462 -0.00438 -0.07946 0.00000 -0.08021 2.01440 A31 0.96187 -0.00369 -0.04311 0.00000 -0.04210 0.91976 A32 1.05930 -0.00307 -0.03751 0.00000 -0.03657 1.02273 A33 0.82315 -0.00187 -0.02872 0.00000 -0.02743 0.79571 A34 1.05826 -0.00301 -0.03334 0.00000 -0.03231 1.02596 A35 0.97001 -0.00256 -0.02531 0.00000 -0.02466 0.94536 A36 0.83781 -0.00251 -0.04372 0.00000 -0.04111 0.79670 A37 2.12014 -0.00115 0.00193 0.00000 -0.00192 2.11822 A38 2.12502 0.00184 0.02211 0.00000 0.01940 2.14442 A39 2.00658 0.00308 0.06689 0.00000 0.06802 2.07460 A40 2.03670 -0.00093 -0.02670 0.00000 -0.02826 2.00844 A41 2.18403 -0.00055 0.00335 0.00000 0.00259 2.18662 A42 1.41924 0.00153 0.02698 0.00000 0.02588 1.44512 A43 1.38912 0.00091 0.02058 0.00000 0.02016 1.40928 A44 1.32080 -0.00054 -0.01043 0.00000 -0.01084 1.30996 A45 2.00049 -0.00044 -0.00474 0.00000 -0.00636 1.99413 A46 0.87888 -0.00246 -0.03057 0.00000 -0.03007 0.84881 A47 0.84347 -0.00113 -0.01304 0.00000 -0.01333 0.83013 A48 0.74621 -0.00049 -0.00601 0.00000 -0.00668 0.73954 A49 0.76912 -0.00059 -0.01177 0.00000 -0.01234 0.75678 A50 0.85764 -0.00085 -0.01109 0.00000 -0.01154 0.84610 A51 2.18386 -0.00124 -0.02209 0.00000 -0.02379 2.16007 A52 1.30960 0.00154 0.02616 0.00000 0.02623 1.33583 A53 0.86715 -0.00180 -0.02478 0.00000 -0.02425 0.84290 A54 1.48028 -0.00109 -0.02052 0.00000 -0.02111 1.45917 A55 1.32055 0.00195 0.03301 0.00000 0.03206 1.35262 A56 1.94291 0.00358 0.06864 0.00000 0.06976 2.01267 A57 2.08688 0.00054 0.01473 0.00000 0.01430 2.10118 A58 2.03668 -0.00115 -0.02674 0.00000 -0.02783 2.00885 A59 2.12062 0.00121 0.01332 0.00000 0.01172 2.13234 A60 2.12468 -0.00033 0.01101 0.00000 0.00631 2.13099 A61 0.99176 -0.00394 -0.04801 0.00000 -0.04651 0.94525 A62 1.12070 -0.00368 -0.04287 0.00000 -0.04117 1.07954 A63 1.89755 -0.00401 -0.06231 0.00000 -0.06214 1.83541 A64 0.88325 -0.00274 -0.04861 0.00000 -0.04553 0.83772 A65 1.12228 -0.00369 -0.04410 0.00000 -0.04296 1.07932 A66 1.05062 -0.00332 -0.03366 0.00000 -0.03272 1.01791 A67 1.24719 0.00126 0.01572 0.00000 0.01477 1.26196 A68 2.13865 -0.00423 -0.06972 0.00000 -0.06961 2.06904 A69 0.85591 -0.00254 -0.03685 0.00000 -0.03518 0.82073 A70 1.94544 -0.00050 -0.02639 0.00000 -0.02463 1.92081 A71 1.94222 -0.00539 -0.08651 0.00000 -0.08696 1.85526 A72 1.69182 0.00102 0.00464 0.00000 0.00438 1.69619 A73 2.19098 -0.00562 -0.09282 0.00000 -0.09252 2.09847 A74 1.28394 0.00141 0.01111 0.00000 0.01072 1.29466 A75 2.05376 0.00003 -0.00613 0.00000 -0.00935 2.04441 A76 2.17182 -0.00118 0.00457 0.00000 -0.00307 2.16875 A77 2.05556 0.00078 -0.00252 0.00000 -0.00425 2.05132 A78 0.86100 -0.00260 -0.03085 0.00000 -0.02992 0.83109 A79 0.87167 -0.00164 -0.01852 0.00000 -0.01853 0.85314 A80 2.03029 0.00049 0.02038 0.00000 0.02078 2.05107 A81 0.74428 -0.00064 -0.00894 0.00000 -0.00914 0.73514 A82 2.00549 0.00214 0.04375 0.00000 0.04490 2.05039 A83 1.28243 0.00269 0.04702 0.00000 0.04672 1.32915 A84 1.45110 -0.00145 -0.02026 0.00000 -0.02044 1.43066 A85 1.22516 0.00229 0.03763 0.00000 0.03805 1.26320 A86 2.14933 -0.00177 -0.02337 0.00000 -0.02397 2.12536 A87 2.12238 -0.00039 0.00642 0.00000 0.00268 2.12506 A88 2.11765 0.00127 0.00736 0.00000 0.00625 2.12389 A89 2.04228 -0.00106 -0.01554 0.00000 -0.01609 2.02619 D1 3.13254 -0.00180 -0.01811 0.00000 -0.01870 3.11384 D2 -0.06915 -0.00697 -0.13830 0.00000 -0.14011 -0.20926 D3 -1.15300 -0.00270 -0.04493 0.00000 -0.04485 -1.19784 D4 -1.52198 -0.00157 -0.02671 0.00000 -0.02878 -1.55076 D5 0.04268 0.00425 0.08536 0.00000 0.08653 0.12921 D6 3.12417 -0.00092 -0.03484 0.00000 -0.03488 3.08929 D7 2.04033 0.00335 0.05853 0.00000 0.06038 2.10071 D8 1.67134 0.00448 0.07676 0.00000 0.07645 1.74779 D9 -1.51887 -0.00038 -0.00157 0.00000 -0.00194 -1.52080 D10 1.56263 -0.00555 -0.12176 0.00000 -0.12335 1.43928 D11 0.47878 -0.00128 -0.02840 0.00000 -0.02809 0.45069 D12 0.10980 -0.00015 -0.01017 0.00000 -0.01202 0.09777 D13 -2.33505 0.00150 0.03331 0.00000 0.03219 -2.30286 D14 0.74645 -0.00367 -0.08688 0.00000 -0.08922 0.65723 D15 -0.33740 0.00061 0.00648 0.00000 0.00604 -0.33136 D16 -0.70638 0.00174 0.02471 0.00000 0.02211 -0.68428 D17 -2.54311 -0.00064 -0.01143 0.00000 -0.01220 -2.55531 D18 -2.99460 -0.00108 -0.01414 0.00000 -0.01543 -3.01003 D19 -2.05520 -0.00146 -0.03797 0.00000 -0.03844 -2.09365 D20 -2.10261 0.00097 0.00845 0.00000 0.00740 -2.09522 D21 -2.55411 0.00053 0.00574 0.00000 0.00417 -2.54994 D22 -1.61471 0.00015 -0.01809 0.00000 -0.01884 -1.63355 D23 -3.07469 -0.00033 -0.00402 0.00000 -0.00480 -3.07949 D24 2.75700 -0.00077 -0.00673 0.00000 -0.00803 2.74898 D25 -2.58678 -0.00115 -0.03056 0.00000 -0.03104 -2.61782 D26 -1.93262 -0.00199 -0.02455 0.00000 -0.02287 -1.95549 D27 -3.12610 0.00175 0.03098 0.00000 0.03075 -3.09535 D28 0.07266 0.00713 0.14532 0.00000 0.14837 0.22102 D29 -1.46539 0.00513 0.10933 0.00000 0.11004 -1.35534 D30 -0.04463 -0.00343 -0.08925 0.00000 -0.09078 -0.13541 D31 -3.12905 0.00196 0.02508 0.00000 0.02684 -3.10222 D32 1.61609 -0.00004 -0.01091 0.00000 -0.01149 1.60460 D33 -2.07566 -0.00234 -0.04638 0.00000 -0.04940 -2.12506 D34 1.12310 0.00305 0.06795 0.00000 0.06822 1.19131 D35 -0.41495 0.00105 0.03196 0.00000 0.02990 -0.38505 D36 -1.69981 -0.00345 -0.06562 0.00000 -0.06587 -1.76568 D37 1.49895 0.00193 0.04871 0.00000 0.05175 1.55070 D38 -0.03909 -0.00007 0.01273 0.00000 0.01342 -0.02567 D39 2.52152 0.00010 -0.00292 0.00000 -0.00332 2.51820 D40 1.48821 -0.00037 -0.00404 0.00000 -0.00364 1.48456 D41 2.03374 -0.00075 -0.01042 0.00000 -0.01109 2.02265 D42 -1.56780 -0.00041 -0.03617 0.00000 -0.03595 -1.60375 D43 -2.60111 -0.00088 -0.03728 0.00000 -0.03627 -2.63739 D44 -2.05558 -0.00125 -0.04367 0.00000 -0.04372 -2.09930 D45 -2.03957 0.00032 -0.00327 0.00000 -0.00468 -2.04425 D46 -3.07289 -0.00015 -0.00439 0.00000 -0.00500 -3.07789 D47 -2.52736 -0.00053 -0.01077 0.00000 -0.01245 -2.53980 D48 -2.50605 -0.00009 -0.00126 0.00000 -0.00333 -2.50938 D49 2.74382 -0.00057 -0.00237 0.00000 -0.00365 2.74017 D50 -2.99384 -0.00094 -0.00876 0.00000 -0.01109 -3.00493 D51 -0.91621 -0.00008 -0.01267 0.00000 -0.01411 -0.93032 D52 2.41263 0.00066 0.00021 0.00000 -0.00049 2.41214 D53 -2.43900 -0.00044 0.01188 0.00000 0.01153 -2.42747 D54 3.11231 -0.00024 0.00098 0.00000 0.00095 3.11326 D55 1.76127 0.00066 -0.01641 0.00000 -0.01653 1.74475 D56 -3.09036 -0.00044 -0.00474 0.00000 -0.00451 -3.09487 D57 2.46095 -0.00024 -0.01564 0.00000 -0.01509 2.44586 D58 3.12814 -0.00004 -0.00205 0.00000 -0.00218 3.12596 D59 -1.72349 -0.00113 0.00962 0.00000 0.00983 -1.71366 D60 -2.45537 -0.00094 -0.00128 0.00000 -0.00075 -2.45611 D61 2.62297 0.00114 0.03339 0.00000 0.03370 2.65667 D62 1.62812 0.00009 0.02347 0.00000 0.02384 1.65196 D63 2.05585 0.00115 0.02826 0.00000 0.02857 2.08443 D64 -1.49893 0.00066 0.01069 0.00000 0.01108 -1.48785 D65 -2.49378 -0.00039 0.00077 0.00000 0.00121 -2.49256 D66 -2.06604 0.00067 0.00556 0.00000 0.00595 -2.06009 D67 3.11289 0.00046 0.00970 0.00000 0.01006 3.12295 D68 2.11804 -0.00060 -0.00022 0.00000 0.00019 2.11824 D69 2.54577 0.00046 0.00457 0.00000 0.00493 2.55071 D70 -2.71858 0.00115 0.01295 0.00000 0.01386 -2.70472 D71 2.56976 0.00009 0.00303 0.00000 0.00400 2.57376 D72 2.99749 0.00115 0.00782 0.00000 0.00874 3.00623 D73 2.50570 0.00104 0.01918 0.00000 0.02044 2.52613 D74 2.98452 0.00118 0.01282 0.00000 0.01492 2.99944 D75 1.97598 0.00232 0.05427 0.00000 0.05360 2.02958 D76 -2.15473 0.00075 0.01315 0.00000 0.01388 -2.14085 D77 3.11009 0.00063 0.01108 0.00000 0.01181 3.12190 D78 -2.69427 0.00077 0.00473 0.00000 0.00629 -2.68798 D79 2.58038 0.00191 0.04618 0.00000 0.04497 2.62534 D80 -1.55033 0.00033 0.00506 0.00000 0.00525 -1.54508 D81 2.10864 -0.00044 -0.00185 0.00000 -0.00047 2.10816 D82 2.58746 -0.00031 -0.00820 0.00000 -0.00599 2.58147 D83 1.57892 0.00084 0.03324 0.00000 0.03269 1.61161 D84 -2.55179 -0.00074 -0.00788 0.00000 -0.00703 -2.55881 D85 -1.92628 -0.00164 -0.02148 0.00000 -0.02039 -1.94667 D86 -1.03269 0.00015 -0.00263 0.00000 -0.00452 -1.03720 D87 0.48704 -0.00150 -0.02923 0.00000 -0.02678 0.46026 D88 0.11081 -0.00001 -0.00611 0.00000 -0.00729 0.10353 D89 -1.44190 0.00097 0.03168 0.00000 0.03056 -1.41134 D90 1.62933 -0.00542 -0.10905 0.00000 -0.11136 1.51797 D91 -1.20948 -0.00309 -0.05457 0.00000 -0.05368 -1.26316 D92 -1.58571 -0.00159 -0.03145 0.00000 -0.03418 -1.61989 D93 -3.13842 -0.00061 0.00634 0.00000 0.00367 -3.13475 D94 -0.06720 -0.00700 -0.13439 0.00000 -0.13825 -0.20545 D95 1.98660 0.00289 0.05440 0.00000 0.05852 2.04512 D96 1.61037 0.00439 0.07752 0.00000 0.07802 1.68839 D97 0.05766 0.00537 0.11531 0.00000 0.11587 0.17353 D98 3.12888 -0.00102 -0.02542 0.00000 -0.02605 3.10283 D99 -0.44574 0.00155 0.02951 0.00000 0.02876 -0.41698 D100 -1.93399 -0.00288 -0.05602 0.00000 -0.05850 -1.99249 D101 1.25395 0.00183 0.03666 0.00000 0.03636 1.29031 D102 -0.04135 -0.00003 0.00127 0.00000 0.00403 -0.03732 D103 -1.52960 -0.00446 -0.08427 0.00000 -0.08323 -1.61283 D104 1.65834 0.00024 0.00842 0.00000 0.01163 1.66997 D105 -1.63214 0.00647 0.12795 0.00000 0.13026 -1.50188 D106 -3.12038 0.00204 0.04242 0.00000 0.04300 -3.07738 D107 0.06755 0.00674 0.13510 0.00000 0.13786 0.20541 D108 1.43902 0.00004 -0.01292 0.00000 -0.01236 1.42666 D109 -0.04923 -0.00439 -0.09845 0.00000 -0.09962 -0.14885 D110 3.13871 0.00031 -0.00577 0.00000 -0.00476 3.13395 Item Value Threshold Converged? Maximum Force 0.013385 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.150499 0.001800 NO RMS Displacement 0.024672 0.001200 NO Predicted change in Energy=-2.069838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478687 0.130575 -0.039373 2 1 0 -0.416488 0.039001 1.031779 3 1 0 0.441409 0.326895 -0.536894 4 6 0 -1.668868 0.171893 -0.691906 5 1 0 -1.650683 0.290653 -1.759601 6 6 0 -2.847543 -0.127020 -0.111613 7 1 0 -3.758180 -0.123301 -0.669035 8 1 0 -2.965476 -0.229277 0.957247 9 6 0 -0.144036 -2.028854 -0.273012 10 1 0 -0.037695 -2.050951 -1.348041 11 1 0 0.772572 -1.955831 0.271825 12 6 0 -1.330629 -2.266651 0.340734 13 1 0 -1.345687 -2.217829 1.409678 14 6 0 -2.511269 -2.324302 -0.294201 15 1 0 -3.424743 -2.456271 0.233725 16 1 0 -2.574419 -2.368246 -1.368749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076857 0.000000 3 H 1.064258 1.810968 0.000000 4 C 1.357953 2.134761 2.121632 0.000000 5 H 2.087674 3.062412 2.423463 1.074434 0.000000 6 C 2.383915 2.691642 3.347254 1.347354 2.079131 7 H 3.349030 3.753134 4.225717 2.110186 2.408783 8 H 2.703121 2.564150 3.761469 2.135845 3.062723 9 C 2.197661 2.460231 2.441706 2.709958 3.140071 10 H 2.581888 3.189817 2.557665 2.834127 2.873016 11 H 2.452669 2.443512 2.444285 3.378848 3.878859 12 C 2.572349 2.574729 3.261415 2.669690 3.324702 13 H 2.892480 2.469717 3.668579 3.198729 4.053373 14 C 3.197304 3.425133 3.975683 2.664357 3.118653 15 H 3.930090 3.989094 4.825660 3.293499 3.829652 16 H 3.521852 4.026666 4.129284 2.780368 2.841796 6 7 8 9 10 6 C 0.000000 7 H 1.067704 0.000000 8 H 1.080198 1.812293 0.000000 9 C 3.309377 4.104876 3.565465 0.000000 10 H 3.622915 4.244866 4.147861 1.080501 0.000000 11 H 4.073918 4.977057 4.174182 1.068808 1.813711 12 C 2.661516 3.392136 2.683972 1.356921 2.137794 13 H 2.990215 3.811590 2.604371 2.076325 3.056747 14 C 2.230352 2.557283 2.482248 2.385693 2.702567 15 H 2.424424 2.523669 2.386192 3.347015 3.760101 16 H 2.584198 2.632616 3.184081 2.687487 2.556575 11 12 13 14 15 11 H 0.000000 12 C 2.127160 0.000000 13 H 2.418755 1.070165 0.000000 14 C 3.352576 1.341781 2.067153 0.000000 15 H 4.227215 2.105403 2.400457 1.063277 0.000000 16 H 3.750189 2.116522 3.041721 1.077298 1.816238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375505 -1.517253 -0.252615 2 1 0 -0.141058 -1.467465 -1.302462 3 1 0 -0.064012 -2.404899 0.245080 4 6 0 -1.168367 -0.596617 0.353879 5 1 0 -1.378278 -0.727597 1.399436 6 6 0 -1.535605 0.565112 -0.221348 7 1 0 -2.126400 1.282891 0.303769 8 1 0 -1.396218 0.768285 -1.273070 9 6 0 1.539412 -0.563451 0.250444 10 1 0 1.493421 -0.686121 1.322974 11 1 0 2.069986 -1.330680 -0.271285 12 6 0 1.121992 0.571220 -0.365605 13 1 0 1.198044 0.603617 -1.432572 14 6 0 0.416853 1.541584 0.235684 15 1 0 0.060552 2.388286 -0.299761 16 1 0 0.291282 1.570119 1.305259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6263584 3.9774082 2.4996108 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9609913323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.591379579 A.U. after 14 cycles Convg = 0.7848D-08 -V/T = 2.0002 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 0.022132460 -0.028998874 0.002996013 2 1 -0.002415528 0.010343901 -0.002746648 3 1 0.004039653 0.011659219 -0.002483515 4 6 -0.000164656 0.042449894 -0.016381560 5 1 -0.000140902 0.002535052 -0.001117612 6 6 -0.015764946 -0.026071592 0.006995397 7 1 -0.003857622 0.004561408 -0.002045098 8 1 0.002202535 0.009105025 -0.005010056 9 6 0.011551631 0.034233024 -0.007973123 10 1 -0.002300755 -0.005314357 0.005218598 11 1 0.002556588 -0.008497436 0.002730802 12 6 0.009696063 -0.045506761 0.020401783 13 1 0.000748424 -0.004620725 0.005362065 14 6 -0.024424108 0.019652687 -0.012501918 15 1 -0.004861982 -0.010710759 0.003156261 16 1 0.001003146 -0.004819703 0.003398610 ------------------------------------------------------------------- Cartesian Forces: Max 0.045506761 RMS 0.014646795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016026409 RMS 0.002846326 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01713 0.02017 0.02080 0.02881 0.03142 Eigenvalues --- 0.03619 0.03970 0.03993 0.04068 0.04418 Eigenvalues --- 0.04651 0.04805 0.05042 0.05120 0.05460 Eigenvalues --- 0.05826 0.05894 0.06302 0.06695 0.06777 Eigenvalues --- 0.07621 0.07862 0.09215 0.09729 0.09991 Eigenvalues --- 0.10584 0.24595 0.25147 0.25715 0.26365 Eigenvalues --- 0.27300 0.28417 0.29128 0.29942 0.31014 Eigenvalues --- 0.32082 0.32693 0.32977 0.36508 0.39541 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64084251D-02 EMin= 1.71259625D-02 Quartic linear search produced a step of 0.65236. Iteration 1 RMS(Cart)= 0.02535129 RMS(Int)= 0.00345273 Iteration 2 RMS(Cart)= 0.00186055 RMS(Int)= 0.00150763 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00150763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00150763 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00008274 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00008902 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00010176 Iteration 4 RMS(Cart)= 0.00001060 RMS(Int)= 0.00011542 Iteration 5 RMS(Cart)= 0.00000853 RMS(Int)= 0.00012791 Iteration 6 RMS(Cart)= 0.00000685 RMS(Int)= 0.00013866 Iteration 7 RMS(Cart)= 0.00000551 RMS(Int)= 0.00014766 Iteration 8 RMS(Cart)= 0.00000443 RMS(Int)= 0.00015509 Iteration 9 RMS(Cart)= 0.00000356 RMS(Int)= 0.00016117 Iteration 10 RMS(Cart)= 0.00000287 RMS(Int)= 0.00016612 Iteration 11 RMS(Cart)= 0.00000230 RMS(Int)= 0.00017013 Iteration 12 RMS(Cart)= 0.00000185 RMS(Int)= 0.00017338 Iteration 13 RMS(Cart)= 0.00000149 RMS(Int)= 0.00017601 Iteration 14 RMS(Cart)= 0.00000120 RMS(Int)= 0.00017813 Iteration 15 RMS(Cart)= 0.00000096 RMS(Int)= 0.00017984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03497 -0.00231 0.00207 -0.00752 -0.00723 2.02773 R2 2.01116 0.00553 -0.00649 0.01830 0.01210 2.02325 R3 2.56616 0.01163 -0.02480 0.05341 0.02945 2.59561 R4 4.15298 -0.00439 0.00000 0.00000 0.00000 4.15298 R5 4.87906 -0.00294 -0.02459 -0.00257 -0.02836 4.85070 R6 4.63487 -0.00068 0.03943 0.03447 0.07308 4.70795 R7 4.86104 0.00528 0.10599 0.08646 0.19175 5.05279 R8 5.46600 0.00644 0.09678 0.10203 0.19752 5.66351 R9 4.64916 -0.00085 -0.01434 0.02061 0.00472 4.65388 R10 4.86553 0.00453 0.10334 0.08942 0.19410 5.05963 R11 4.61416 0.00092 0.05838 0.04729 0.10465 4.71880 R12 2.03039 0.00139 -0.00099 0.00478 0.00378 2.03417 R13 2.54613 0.01348 -0.03305 0.06224 0.03239 2.57852 R14 5.12108 0.00479 0.04962 0.06225 0.11087 5.23195 R15 5.35572 0.00190 0.04314 0.04874 0.09188 5.44760 R16 5.04498 0.00777 0.17460 0.11885 0.29317 5.33815 R17 5.03490 0.00760 0.09482 0.08705 0.18063 5.21553 R18 5.25413 0.00457 0.08174 0.07856 0.16021 5.41434 R19 2.01767 0.00449 -0.00367 0.01249 0.00899 2.02666 R20 2.04128 -0.00396 0.00512 -0.01387 -0.00945 2.03183 R21 5.02954 0.00730 0.05152 0.07544 0.12610 5.15564 R22 4.21475 -0.00283 0.00000 0.00000 0.00000 4.21475 R23 4.58150 0.00218 0.05931 0.04955 0.10831 4.68981 R24 4.88343 -0.00165 -0.02660 -0.00038 -0.02820 4.85523 R25 4.83256 -0.00054 0.02826 0.01732 0.04418 4.87675 R26 5.07197 0.00387 0.05922 0.06504 0.12549 5.19746 R27 4.69077 -0.00111 -0.00962 0.01074 0.00005 4.69082 R28 2.04185 -0.00257 0.00555 -0.01390 -0.00827 2.03358 R29 2.01975 0.00293 -0.00275 0.00896 0.00634 2.02610 R30 2.56421 0.00993 -0.02513 0.05028 0.02903 2.59324 R31 2.02232 0.00150 -0.00454 0.01395 0.00939 2.03170 R32 2.53560 0.01603 -0.03822 0.07293 0.03551 2.57111 R33 2.00930 0.00564 -0.00735 0.01906 0.01181 2.02111 R34 2.03580 -0.00201 0.00262 -0.00913 -0.00756 2.02823 A1 2.01613 0.00243 -0.01493 0.00638 -0.01006 2.00607 A2 2.13080 -0.00304 0.00684 -0.01662 -0.01290 2.11790 A3 2.00696 0.00224 -0.00508 0.01148 0.00592 2.01288 A4 1.34076 0.00249 -0.00785 0.01446 0.00718 1.34794 A5 0.98838 0.00008 0.01162 0.00984 0.02143 1.00981 A6 2.12643 -0.00003 0.00239 0.00286 0.00055 2.12698 A7 1.34000 0.00257 0.02606 0.02683 0.05308 1.39308 A8 1.34403 0.00104 0.02984 0.02193 0.05154 1.39558 A9 2.12623 0.00310 0.01470 0.02304 0.03707 2.16330 A10 2.26934 0.00230 0.00783 0.01492 0.02252 2.29186 A11 2.13410 0.00159 0.02569 0.01319 0.03870 2.17280 A12 1.57352 0.00000 0.02587 0.00774 0.03401 1.60753 A13 0.79698 0.00110 -0.02317 -0.00501 -0.02858 0.76840 A14 0.73537 0.00117 -0.00403 0.00038 -0.00431 0.73106 A15 0.85536 0.00049 -0.00921 -0.00393 -0.01408 0.84128 A16 1.18005 0.00015 -0.01560 -0.00963 -0.02552 1.15453 A17 0.87298 0.00203 -0.02016 -0.00170 -0.02181 0.85118 A18 0.92566 0.00126 -0.02182 -0.00680 -0.02840 0.89727 A19 2.05561 -0.00009 -0.00070 -0.00498 -0.00639 2.04921 A20 2.15678 0.00022 -0.00713 0.00256 -0.01269 2.14409 A21 1.74861 0.00104 -0.03761 -0.00629 -0.04390 1.70471 A22 1.95480 -0.00034 -0.04059 -0.01487 -0.05542 1.89938 A23 2.05705 -0.00048 -0.00016 -0.00330 -0.00456 2.05249 A24 1.80683 0.00082 0.00853 0.00699 0.01508 1.82191 A25 1.41708 0.00152 0.01073 0.01367 0.02379 1.44087 A26 2.07510 0.00137 -0.00942 0.00457 -0.00459 2.07051 A27 1.83096 0.00040 0.00688 0.00645 0.01261 1.84357 A28 1.43496 0.00119 0.01318 0.01448 0.02653 1.46149 A29 1.81883 0.00026 -0.05214 -0.01647 -0.06943 1.74940 A30 2.01440 -0.00129 -0.05233 -0.02687 -0.07965 1.93475 A31 0.91976 0.00399 -0.02747 0.00967 -0.01800 0.90176 A32 1.02273 0.00263 -0.02386 0.00433 -0.01981 1.00292 A33 0.79571 -0.00005 -0.01790 -0.00903 -0.02646 0.76926 A34 1.02596 0.00222 -0.02108 0.00165 -0.01963 1.00633 A35 0.94536 0.00186 -0.01608 0.00360 -0.01316 0.93219 A36 0.79670 0.00088 -0.02682 -0.00624 -0.03150 0.76520 A37 2.11822 0.00074 -0.00125 0.00526 -0.00048 2.11774 A38 2.14442 -0.00453 0.01266 -0.02257 -0.01369 2.13073 A39 2.07460 0.00239 0.04437 0.02449 0.06904 2.14364 A40 2.00844 0.00328 -0.01843 0.01033 -0.00989 1.99856 A41 2.18662 0.00270 0.00169 0.01390 0.01444 2.20106 A42 1.44512 -0.00084 0.01688 0.00505 0.02105 1.46617 A43 1.40928 0.00121 0.01315 0.01067 0.02362 1.43290 A44 1.30996 0.00241 -0.00707 0.01363 0.00693 1.31689 A45 1.99413 0.00195 -0.00415 0.00890 0.00395 1.99808 A46 0.84881 0.00357 -0.01962 0.00663 -0.01313 0.83569 A47 0.83013 0.00138 -0.00870 0.00277 -0.00686 0.82327 A48 0.73954 0.00136 -0.00436 0.00012 -0.00528 0.73426 A49 0.75678 0.00124 -0.00805 -0.00207 -0.01092 0.74586 A50 0.84610 0.00070 -0.00753 -0.00320 -0.01171 0.83439 A51 2.16007 0.00135 -0.01552 0.00036 -0.01620 2.14386 A52 1.33583 0.00203 0.01711 0.01913 0.03710 1.37294 A53 0.84290 0.00282 -0.01582 0.00471 -0.01129 0.83161 A54 1.45917 0.00175 -0.01377 0.00802 -0.00586 1.45331 A55 1.35262 0.00057 0.02092 0.01697 0.03756 1.39018 A56 2.01267 0.00300 0.04551 0.02701 0.07293 2.08560 A57 2.10118 0.00310 0.00933 0.02076 0.02974 2.13092 A58 2.00885 0.00316 -0.01816 0.01379 -0.00594 2.00290 A59 2.13234 -0.00338 0.00765 -0.01520 -0.00987 2.12247 A60 2.13099 -0.00047 0.00412 -0.00630 -0.00848 2.12251 A61 0.94525 0.00377 -0.03034 0.00720 -0.02287 0.92238 A62 1.07954 0.00166 -0.02686 -0.00340 -0.02985 1.04969 A63 1.83541 0.00042 -0.04054 -0.01453 -0.05476 1.78065 A64 0.83772 0.00003 -0.02970 -0.01371 -0.04123 0.79648 A65 1.07932 0.00198 -0.02803 -0.00269 -0.03048 1.04884 A66 1.01791 0.00102 -0.02134 -0.00559 -0.02711 0.99079 A67 1.26196 0.00116 0.00964 0.01648 0.02486 1.28682 A68 2.06904 -0.00137 -0.04541 -0.02722 -0.07219 1.99685 A69 0.82073 -0.00015 -0.02295 -0.01140 -0.03355 0.78718 A70 1.92081 0.00157 -0.01607 0.00735 -0.00830 1.91250 A71 1.85526 0.00004 -0.05673 -0.01998 -0.07692 1.77834 A72 1.69619 0.00144 0.00286 0.01374 0.01577 1.71197 A73 2.09847 -0.00201 -0.06035 -0.03284 -0.09292 2.00555 A74 1.29466 0.00246 0.00699 0.02087 0.02698 1.32163 A75 2.04441 -0.00141 -0.00610 -0.00858 -0.01695 2.02745 A76 2.16875 0.00056 -0.00200 0.00082 -0.01052 2.15822 A77 2.05132 0.00033 -0.00277 0.00035 -0.00397 2.04734 A78 0.83109 0.00300 -0.01952 0.00607 -0.01347 0.81762 A79 0.85314 0.00015 -0.01209 -0.00580 -0.01875 0.83438 A80 2.05107 0.00351 0.01356 0.02591 0.03919 2.09026 A81 0.73514 0.00103 -0.00597 -0.00006 -0.00649 0.72865 A82 2.05039 0.00152 0.02929 0.01770 0.04734 2.09772 A83 1.32915 0.00061 0.03048 0.01985 0.05019 1.37934 A84 1.43066 0.00154 -0.01333 0.00524 -0.00806 1.42260 A85 1.26320 0.00316 0.02482 0.02863 0.05422 1.31742 A86 2.12536 0.00095 -0.01564 0.00022 -0.01596 2.10940 A87 2.12506 0.00061 0.00175 0.00049 -0.00257 2.12250 A88 2.12389 -0.00359 0.00408 -0.01178 -0.00943 2.11446 A89 2.02619 0.00261 -0.01049 0.00564 -0.00577 2.02042 D1 3.11384 -0.00230 -0.01220 -0.02503 -0.03688 3.07697 D2 -0.20926 -0.00469 -0.09140 -0.06276 -0.15310 -0.36235 D3 -1.19784 -0.00117 -0.02926 -0.02341 -0.05201 -1.24985 D4 -1.55076 -0.00109 -0.01878 -0.01779 -0.03765 -1.58842 D5 0.12921 0.00257 0.05645 0.03296 0.08992 0.21913 D6 3.08929 0.00017 -0.02275 -0.00477 -0.02630 3.06300 D7 2.10071 0.00369 0.03939 0.03458 0.07479 2.17550 D8 1.74779 0.00378 0.04987 0.04020 0.08914 1.83693 D9 -1.52080 0.00010 -0.00126 -0.00771 -0.00989 -1.53069 D10 1.43928 -0.00230 -0.08047 -0.04544 -0.12611 1.31317 D11 0.45069 0.00122 -0.01832 -0.00609 -0.02502 0.42567 D12 0.09777 0.00131 -0.00784 -0.00047 -0.01067 0.08711 D13 -2.30286 -0.00059 0.02100 0.00284 0.02269 -2.28016 D14 0.65723 -0.00299 -0.05820 -0.03490 -0.09352 0.56370 D15 -0.33136 0.00053 0.00394 0.00446 0.00756 -0.32380 D16 -0.68428 0.00062 0.01442 0.01008 0.02192 -0.66236 D17 -2.55531 0.00035 -0.00796 -0.00200 -0.01088 -2.56619 D18 -3.01003 0.00186 -0.01007 0.00498 -0.00646 -3.01649 D19 -2.09365 -0.00066 -0.02508 -0.01394 -0.03985 -2.13350 D20 -2.09522 0.00073 0.00483 0.00339 0.00745 -2.08776 D21 -2.54994 0.00224 0.00272 0.01037 0.01187 -2.53806 D22 -1.63355 -0.00028 -0.01229 -0.00855 -0.02152 -1.65507 D23 -3.07949 0.00030 -0.00313 0.00035 -0.00350 -3.08299 D24 2.74898 0.00180 -0.00524 0.00733 0.00092 2.74990 D25 -2.61782 -0.00071 -0.02025 -0.01159 -0.03247 -2.65029 D26 -1.95549 -0.00318 -0.01492 -0.02147 -0.03458 -1.99007 D27 -3.09535 0.00065 0.02006 0.00992 0.02876 -3.06659 D28 0.22102 0.00393 0.09679 0.05893 0.15538 0.37640 D29 -1.35534 0.00172 0.07179 0.03765 0.10939 -1.24596 D30 -0.13541 -0.00171 -0.05922 -0.02801 -0.08784 -0.22325 D31 -3.10222 0.00157 0.01751 0.02101 0.03878 -3.06344 D32 1.60460 -0.00064 -0.00749 -0.00027 -0.00722 1.59739 D33 -2.12506 -0.00265 -0.03223 -0.02361 -0.05801 -2.18307 D34 1.19131 0.00062 0.04450 0.02540 0.06860 1.25992 D35 -0.38505 -0.00158 0.01950 0.00412 0.02261 -0.36244 D36 -1.76568 -0.00263 -0.04297 -0.02829 -0.07106 -1.83674 D37 1.55070 0.00064 0.03376 0.02073 0.05555 1.60625 D38 -0.02567 -0.00156 0.00876 -0.00055 0.00956 -0.01611 D39 2.51820 -0.00042 -0.00217 -0.00788 -0.01033 2.50786 D40 1.48456 -0.00043 -0.00238 -0.00421 -0.00636 1.47821 D41 2.02265 0.00026 -0.00723 0.00191 -0.00617 2.01648 D42 -1.60375 -0.00047 -0.02345 -0.01591 -0.03944 -1.64319 D43 -2.63739 -0.00047 -0.02366 -0.01224 -0.03546 -2.67285 D44 -2.09930 0.00021 -0.02852 -0.00612 -0.03527 -2.13457 D45 -2.04425 0.00000 -0.00305 -0.00362 -0.00795 -2.05220 D46 -3.07789 -0.00001 -0.00326 0.00005 -0.00397 -3.08186 D47 -2.53980 0.00068 -0.00812 0.00617 -0.00378 -2.54359 D48 -2.50938 0.00167 -0.00217 0.00722 0.00305 -2.50633 D49 2.74017 0.00167 -0.00238 0.01089 0.00703 2.74720 D50 -3.00493 0.00235 -0.00724 0.01701 0.00722 -2.99771 D51 -0.93032 0.00343 -0.00921 0.01140 0.00047 -0.92985 D52 2.41214 -0.00080 -0.00032 -0.00625 -0.00704 2.40511 D53 -2.42747 0.00090 0.00752 0.00521 0.01240 -2.41507 D54 3.11326 -0.00118 0.00062 -0.00722 -0.00655 3.10670 D55 1.74475 -0.00144 -0.01078 -0.01144 -0.02206 1.72269 D56 -3.09487 0.00026 -0.00294 0.00002 -0.00262 -3.09749 D57 2.44586 -0.00182 -0.00984 -0.01241 -0.02157 2.42428 D58 3.12596 0.00089 -0.00142 0.00672 0.00511 3.13107 D59 -1.71366 0.00259 0.00641 0.01818 0.02455 -1.68911 D60 -2.45611 0.00051 -0.00049 0.00575 0.00559 -2.45052 D61 2.65667 -0.00020 0.02198 0.00847 0.03142 2.68809 D62 1.65196 -0.00023 0.01555 0.00826 0.02447 1.67643 D63 2.08443 -0.00027 0.01864 0.00432 0.02393 2.10836 D64 -1.48785 0.00030 0.00723 0.00274 0.01047 -1.47738 D65 -2.49256 0.00027 0.00079 0.00253 0.00352 -2.48904 D66 -2.06009 0.00023 0.00388 -0.00141 0.00297 -2.05712 D67 3.12295 -0.00120 0.00656 -0.00322 0.00411 3.12706 D68 2.11824 -0.00123 0.00013 -0.00342 -0.00284 2.11540 D69 2.55071 -0.00127 0.00322 -0.00736 -0.00339 2.54732 D70 -2.70472 -0.00247 0.00904 -0.01071 -0.00040 -2.70511 D71 2.57376 -0.00250 0.00261 -0.01092 -0.00735 2.56641 D72 3.00623 -0.00254 0.00570 -0.01486 -0.00789 2.99834 D73 2.52613 -0.00032 0.01333 0.00354 0.01828 2.54442 D74 2.99944 -0.00165 0.00973 -0.00501 0.00696 3.00641 D75 2.02958 0.00049 0.03496 0.01489 0.04990 2.07947 D76 -2.14085 -0.00044 0.00906 0.00481 0.01438 -2.12647 D77 3.12190 -0.00066 0.00770 -0.00124 0.00721 3.12911 D78 -2.68798 -0.00199 0.00410 -0.00980 -0.00410 -2.69209 D79 2.62534 0.00015 0.02933 0.01010 0.03883 2.66417 D80 -1.54508 -0.00077 0.00343 0.00002 0.00331 -1.54177 D81 2.10816 -0.00007 -0.00031 0.00339 0.00458 2.11275 D82 2.58147 -0.00140 -0.00391 -0.00517 -0.00674 2.57474 D83 1.61161 0.00074 0.02132 0.01473 0.03619 1.64781 D84 -2.55881 -0.00018 -0.00458 0.00465 0.00068 -2.55814 D85 -1.94667 -0.00272 -0.01330 -0.01058 -0.02277 -1.96945 D86 -1.03720 0.00376 -0.00295 0.01989 0.01461 -1.02259 D87 0.46026 0.00170 -0.01747 0.00239 -0.01352 0.44674 D88 0.10353 0.00191 -0.00475 0.00781 0.00155 0.10508 D89 -1.41134 0.00058 0.01994 0.00220 0.02046 -1.39087 D90 1.51797 -0.00227 -0.07264 -0.03935 -0.11208 1.40589 D91 -1.26316 -0.00078 -0.03502 -0.01857 -0.05206 -1.31522 D92 -1.61989 -0.00058 -0.02230 -0.01314 -0.03699 -1.65688 D93 -3.13475 -0.00191 0.00240 -0.01876 -0.01808 3.13035 D94 -0.20545 -0.00476 -0.09019 -0.06031 -0.15063 -0.35607 D95 2.04512 0.00410 0.03818 0.03811 0.07843 2.12355 D96 1.68839 0.00430 0.05090 0.04354 0.09350 1.78189 D97 0.17353 0.00297 0.07559 0.03792 0.11241 0.28594 D98 3.10283 0.00012 -0.01699 -0.00363 -0.02013 3.08270 D99 -0.41698 -0.00120 0.01876 0.00107 0.02011 -0.39687 D100 -1.99249 -0.00326 -0.03816 -0.03575 -0.07491 -2.06740 D101 1.29031 -0.00029 0.02372 0.01312 0.03626 1.32657 D102 -0.03732 -0.00120 0.00263 -0.00532 0.00058 -0.03673 D103 -1.61283 -0.00325 -0.05430 -0.04213 -0.09444 -1.70726 D104 1.66997 -0.00029 0.00759 0.00674 0.01673 1.68670 D105 -1.50188 0.00281 0.08498 0.04514 0.13060 -1.37128 D106 -3.07738 0.00075 0.02805 0.00832 0.03558 -3.04181 D107 0.20541 0.00371 0.08993 0.05719 0.14675 0.35216 D108 1.42666 -0.00025 -0.00806 0.00244 -0.00480 1.42186 D109 -0.14885 -0.00230 -0.06499 -0.03438 -0.09982 -0.24867 D110 3.13395 0.00066 -0.00311 0.01449 0.01135 -3.13789 Item Value Threshold Converged? Maximum Force 0.015434 0.000450 NO RMS Force 0.002749 0.000300 NO Maximum Displacement 0.161365 0.001800 NO RMS Displacement 0.026218 0.001200 NO Predicted change in Energy=-1.306317D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459131 0.144176 -0.060745 2 1 0 -0.401101 0.075629 1.008521 3 1 0 0.463829 0.381669 -0.548654 4 6 0 -1.667537 0.246291 -0.705671 5 1 0 -1.649698 0.372792 -1.774499 6 6 0 -2.846190 -0.135371 -0.133876 7 1 0 -3.766943 -0.108857 -0.683132 8 1 0 -2.964681 -0.214461 0.931844 9 6 0 -0.145379 -2.022200 -0.255900 10 1 0 -0.037425 -2.048882 -1.326264 11 1 0 0.778107 -1.989951 0.287858 12 6 0 -1.329295 -2.349512 0.355955 13 1 0 -1.336493 -2.303220 1.430065 14 6 0 -2.533481 -2.339030 -0.277273 15 1 0 -3.446634 -2.512276 0.251895 16 1 0 -2.598368 -2.386313 -1.347561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073030 0.000000 3 H 1.070660 1.807362 0.000000 4 C 1.373537 2.138093 2.141426 0.000000 5 H 2.099207 3.064719 2.443312 1.076436 0.000000 6 C 2.404485 2.707038 3.375737 1.364492 2.093196 7 H 3.375354 3.771553 4.261236 2.129352 2.430183 8 H 2.718756 2.581080 3.781789 2.139236 3.065671 9 C 2.197660 2.462730 2.497083 2.768629 3.210157 10 H 2.566881 3.177582 2.600676 2.882745 2.943612 11 H 2.491341 2.485258 2.534385 3.459632 3.966121 12 C 2.673819 2.677442 3.390128 2.824828 3.471662 13 H 2.997003 2.590672 3.790134 3.342299 4.186690 14 C 3.242858 3.468557 4.057058 2.759940 3.221295 15 H 4.009945 4.067556 4.930266 3.419329 3.957130 16 H 3.554660 4.054659 4.204406 2.865147 2.948713 6 7 8 9 10 6 C 0.000000 7 H 1.072460 0.000000 8 H 1.075199 1.806356 0.000000 9 C 3.296877 4.118147 3.553465 0.000000 10 H 3.601733 4.252837 4.127103 1.076125 0.000000 11 H 4.093025 5.013862 4.192319 1.072165 1.809407 12 C 2.728246 3.470211 2.750377 1.372282 2.142235 13 H 3.069961 3.897168 2.694834 2.083316 3.057715 14 C 2.230351 2.580663 2.482275 2.409123 2.723025 15 H 2.481740 2.598711 2.444292 3.375844 3.785239 16 H 2.569278 2.644587 3.169670 2.709513 2.583166 11 12 13 14 15 11 H 0.000000 12 C 2.138940 0.000000 13 H 2.423698 1.075131 0.000000 14 C 3.377550 1.360570 2.085441 0.000000 15 H 4.257060 2.126134 2.425796 1.069524 0.000000 16 H 3.772570 2.124587 3.051957 1.073296 1.814851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813574 -1.360194 -0.256351 2 1 0 -0.572988 -1.382843 -1.301817 3 1 0 -0.827932 -2.316731 0.224424 4 6 0 -1.373563 -0.248384 0.324073 5 1 0 -1.645481 -0.315712 1.363420 6 6 0 -1.289090 0.996630 -0.227872 7 1 0 -1.676090 1.858886 0.278996 8 1 0 -1.092921 1.145180 -1.274535 9 6 0 1.291307 -0.996518 0.260295 10 1 0 1.190751 -1.102651 1.326442 11 1 0 1.623042 -1.879457 -0.249518 12 6 0 1.328979 0.237270 -0.339294 13 1 0 1.442356 0.241534 -1.408422 14 6 0 0.858219 1.373293 0.242932 15 1 0 0.821234 2.301238 -0.287569 16 1 0 0.724364 1.437980 1.305882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5564564 3.8133872 2.4026717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9550022836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606626828 A.U. after 14 cycles Convg = 0.9986D-08 -V/T = 2.0014 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 0.012139980 -0.024517731 -0.000708743 2 1 -0.002149692 0.007087403 0.000126044 3 1 -0.000360968 0.007639614 -0.001419667 4 6 0.000656125 0.011640968 -0.008082126 5 1 -0.000553186 0.004049077 0.000508513 6 6 -0.006294697 -0.017240211 0.001909375 7 1 -0.000210389 0.003111926 -0.001371134 8 1 0.002157777 0.005915478 -0.001468982 9 6 0.003122618 0.026108274 -0.003148551 10 1 -0.002013151 -0.003641073 0.001850330 11 1 0.000126227 -0.005898831 0.001707858 12 6 0.003910652 -0.013433163 0.010207658 13 1 0.000062667 -0.007779650 0.002006886 14 6 -0.010743345 0.017525758 -0.003800413 15 1 -0.000665459 -0.007264950 0.001357440 16 1 0.000814840 -0.003302889 0.000325512 ------------------------------------------------------------------- Cartesian Forces: Max 0.026108274 RMS 0.008042248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006165298 RMS 0.001359657 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.52D-02 DEPred=-1.31D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 8.57D-01 DXNew= 8.4853D-01 2.5710D+00 Trust test= 1.17D+00 RLast= 8.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01380 0.01957 0.02012 0.02714 0.03016 Eigenvalues --- 0.03605 0.03923 0.04018 0.04065 0.04374 Eigenvalues --- 0.04553 0.04929 0.05126 0.05195 0.05326 Eigenvalues --- 0.05809 0.06104 0.06312 0.06652 0.06961 Eigenvalues --- 0.07606 0.07803 0.09338 0.09757 0.10041 Eigenvalues --- 0.10783 0.24816 0.25537 0.26062 0.26551 Eigenvalues --- 0.27322 0.28344 0.28939 0.29732 0.30937 Eigenvalues --- 0.32244 0.32600 0.33446 0.36249 0.36801 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05340802D-03 EMin= 1.38021699D-02 Quartic linear search produced a step of 0.83392. Iteration 1 RMS(Cart)= 0.02585863 RMS(Int)= 0.00295862 Iteration 2 RMS(Cart)= 0.00154131 RMS(Int)= 0.00173246 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00173246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00173246 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00011316 Iteration 2 RMS(Cart)= 0.00002282 RMS(Int)= 0.00012190 Iteration 3 RMS(Cart)= 0.00001823 RMS(Int)= 0.00013948 Iteration 4 RMS(Cart)= 0.00001457 RMS(Int)= 0.00015816 Iteration 5 RMS(Cart)= 0.00001165 RMS(Int)= 0.00017512 Iteration 6 RMS(Cart)= 0.00000931 RMS(Int)= 0.00018961 Iteration 7 RMS(Cart)= 0.00000744 RMS(Int)= 0.00020166 Iteration 8 RMS(Cart)= 0.00000595 RMS(Int)= 0.00021155 Iteration 9 RMS(Cart)= 0.00000476 RMS(Int)= 0.00021959 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00022610 Iteration 11 RMS(Cart)= 0.00000304 RMS(Int)= 0.00023134 Iteration 12 RMS(Cart)= 0.00000243 RMS(Int)= 0.00023556 Iteration 13 RMS(Cart)= 0.00000194 RMS(Int)= 0.00023895 Iteration 14 RMS(Cart)= 0.00000155 RMS(Int)= 0.00024167 Iteration 15 RMS(Cart)= 0.00000124 RMS(Int)= 0.00024385 Iteration 16 RMS(Cart)= 0.00000099 RMS(Int)= 0.00024560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 -0.00007 -0.00603 0.00652 -0.00132 2.02641 R2 2.02325 0.00184 0.01009 -0.00260 0.00771 2.03097 R3 2.59561 0.00467 0.02456 -0.00520 0.01890 2.61451 R4 4.15298 -0.00408 0.00000 0.00000 -0.00008 4.15290 R5 4.85070 -0.00207 -0.02365 0.01373 -0.01021 4.84049 R6 4.70795 -0.00095 0.06094 0.02357 0.08508 4.79303 R7 5.05279 0.00088 0.15990 0.00638 0.16670 5.21948 R8 5.66351 0.00325 0.16471 0.05910 0.22320 5.88672 R9 4.65388 -0.00057 0.00394 0.03269 0.03492 4.68880 R10 5.05963 0.00180 0.16186 0.02865 0.19403 5.25366 R11 4.71880 -0.00022 0.08727 0.02824 0.11523 4.83404 R12 2.03417 -0.00004 0.00316 -0.00296 0.00019 2.03436 R13 2.57852 0.00507 0.02701 -0.00635 0.02232 2.60084 R14 5.23195 0.00023 0.09246 -0.00856 0.08342 5.31538 R15 5.44760 -0.00012 0.07662 -0.00306 0.07597 5.52357 R16 5.33815 0.00270 0.24448 0.00863 0.25540 5.59355 R17 5.21553 0.00168 0.15063 -0.00542 0.14504 5.36057 R18 5.41434 0.00133 0.13360 0.00816 0.14344 5.55779 R19 2.02666 0.00132 0.00749 -0.00297 0.00448 2.03113 R20 2.03183 -0.00131 -0.00788 0.00281 -0.00624 2.02559 R21 5.15564 0.00201 0.10516 0.00196 0.10670 5.26234 R22 4.21475 -0.00259 0.00000 0.00000 -0.00007 4.21468 R23 4.68981 0.00102 0.09032 0.03295 0.12363 4.81343 R24 4.85523 -0.00091 -0.02351 0.01685 -0.00770 4.84753 R25 4.87675 -0.00077 0.03685 0.01134 0.04761 4.92435 R26 5.19746 0.00125 0.10465 0.01413 0.12296 5.32042 R27 4.69082 -0.00051 0.00004 0.02470 0.02456 4.71538 R28 2.03358 -0.00063 -0.00690 0.00122 -0.00602 2.02756 R29 2.02610 0.00121 0.00529 0.00002 0.00516 2.03126 R30 2.59324 0.00389 0.02421 -0.00496 0.02202 2.61526 R31 2.03170 0.00000 0.00783 -0.00135 0.00660 2.03830 R32 2.57111 0.00617 0.02961 -0.00681 0.02280 2.59390 R33 2.02111 0.00189 0.00985 -0.00100 0.00897 2.03008 R34 2.02823 0.00016 -0.00631 0.00464 -0.00283 2.02540 A1 2.00607 0.00144 -0.00839 0.00950 -0.00220 2.00387 A2 2.11790 -0.00160 -0.01076 -0.00468 -0.01977 2.09813 A3 2.01288 0.00190 0.00494 0.01572 0.02020 2.03308 A4 1.34794 0.00172 0.00599 0.01548 0.02252 1.37046 A5 1.00981 0.00067 0.01787 0.01573 0.03438 1.04419 A6 2.12698 -0.00078 0.00046 -0.01256 -0.01783 2.10914 A7 1.39308 0.00179 0.04427 0.01640 0.06148 1.45457 A8 1.39558 0.00148 0.04298 0.02220 0.06568 1.46126 A9 2.16330 0.00220 0.03091 0.01449 0.04481 2.20811 A10 2.29186 0.00174 0.01878 0.01315 0.03214 2.32400 A11 2.17280 0.00078 0.03227 -0.00537 0.02642 2.19922 A12 1.60753 0.00024 0.02836 0.00119 0.03007 1.63760 A13 0.76840 0.00030 -0.02383 -0.00586 -0.03043 0.73797 A14 0.73106 0.00077 -0.00359 0.00023 -0.00465 0.72641 A15 0.84128 0.00035 -0.01174 -0.00361 -0.01687 0.82441 A16 1.15453 0.00002 -0.02128 -0.00818 -0.03012 1.12441 A17 0.85118 0.00075 -0.01819 -0.00714 -0.02607 0.82510 A18 0.89727 0.00026 -0.02368 -0.00919 -0.03299 0.86428 A19 2.04921 0.00017 -0.00533 0.00544 -0.00020 2.04901 A20 2.14409 -0.00031 -0.01059 -0.00556 -0.02316 2.12092 A21 1.70471 0.00015 -0.03661 -0.00178 -0.03884 1.66587 A22 1.89938 -0.00029 -0.04621 -0.00159 -0.04828 1.85111 A23 2.05249 0.00002 -0.00381 0.00433 0.00023 2.05272 A24 1.82191 0.00087 0.01258 0.01211 0.02446 1.84637 A25 1.44087 0.00100 0.01984 0.01163 0.03124 1.47210 A26 2.07051 0.00120 -0.00383 0.01361 0.00947 2.07998 A27 1.84357 0.00072 0.01052 0.01161 0.02165 1.86522 A28 1.46149 0.00077 0.02212 0.01100 0.03231 1.49381 A29 1.74940 0.00010 -0.05790 -0.00286 -0.06151 1.68788 A30 1.93475 -0.00055 -0.06643 -0.00462 -0.07160 1.86315 A31 0.90176 0.00160 -0.01501 -0.00350 -0.01961 0.88215 A32 1.00292 0.00113 -0.01652 -0.00413 -0.02171 0.98121 A33 0.76926 0.00006 -0.02206 -0.00204 -0.02450 0.74475 A34 1.00633 0.00081 -0.01637 -0.00615 -0.02354 0.98279 A35 0.93219 0.00053 -0.01098 -0.00804 -0.02041 0.91178 A36 0.76520 0.00056 -0.02627 -0.00114 -0.02683 0.73836 A37 2.11774 -0.00032 -0.00040 -0.01028 -0.01536 2.10238 A38 2.13073 -0.00227 -0.01142 -0.00679 -0.02280 2.10792 A39 2.14364 0.00076 0.05757 -0.00454 0.05263 2.19628 A40 1.99856 0.00195 -0.00824 0.01186 0.00086 1.99941 A41 2.20106 0.00165 0.01204 0.00546 0.01653 2.21760 A42 1.46617 0.00044 0.01755 0.01305 0.03040 1.49657 A43 1.43290 0.00078 0.01969 0.00552 0.02555 1.45845 A44 1.31689 0.00170 0.00578 0.01485 0.02176 1.33865 A45 1.99808 0.00166 0.00330 0.01261 0.01594 2.01402 A46 0.83569 0.00122 -0.01095 -0.00729 -0.01901 0.81668 A47 0.82327 0.00079 -0.00572 -0.00131 -0.00841 0.81486 A48 0.73426 0.00066 -0.00440 -0.00234 -0.00818 0.72608 A49 0.74586 0.00076 -0.00911 -0.00194 -0.01214 0.73372 A50 0.83439 0.00054 -0.00977 -0.00206 -0.01324 0.82115 A51 2.14386 0.00137 -0.01351 0.00645 -0.00745 2.13642 A52 1.37294 0.00140 0.03094 0.01209 0.04518 1.41812 A53 0.83161 0.00108 -0.00941 -0.00548 -0.01579 0.81582 A54 1.45331 0.00126 -0.00489 0.00931 0.00482 1.45813 A55 1.39018 0.00123 0.03133 0.01964 0.05172 1.44190 A56 2.08560 0.00143 0.06082 0.00045 0.06138 2.14699 A57 2.13092 0.00215 0.02480 0.01315 0.03822 2.16914 A58 2.00290 0.00167 -0.00496 0.01181 0.00389 2.00679 A59 2.12247 -0.00161 -0.00823 -0.00444 -0.01594 2.10653 A60 2.12251 -0.00101 -0.00707 -0.01447 -0.02910 2.09341 A61 0.92238 0.00150 -0.01908 -0.00452 -0.02420 0.89818 A62 1.04969 0.00050 -0.02489 -0.00882 -0.03407 1.01561 A63 1.78065 -0.00004 -0.04567 -0.00646 -0.05183 1.72881 A64 0.79648 0.00012 -0.03438 -0.00370 -0.03682 0.75967 A65 1.04884 0.00070 -0.02542 -0.00833 -0.03407 1.01476 A66 0.99079 -0.00006 -0.02261 -0.01396 -0.03715 0.95365 A67 1.28682 0.00136 0.02073 0.02935 0.04898 1.33580 A68 1.99685 -0.00077 -0.06020 -0.00931 -0.06903 1.92782 A69 0.78718 -0.00011 -0.02797 -0.00399 -0.03192 0.75526 A70 1.91250 0.00186 -0.00692 0.02902 0.02152 1.93402 A71 1.77834 -0.00040 -0.06415 -0.00779 -0.07213 1.70620 A72 1.71197 0.00162 0.01315 0.02116 0.03343 1.74540 A73 2.00555 -0.00133 -0.07748 -0.01112 -0.08854 1.91701 A74 1.32163 0.00183 0.02249 0.01914 0.04118 1.36282 A75 2.02745 -0.00007 -0.01414 0.01776 0.00327 2.03072 A76 2.15822 -0.00043 -0.00878 -0.01001 -0.02747 2.13075 A77 2.04734 0.00039 -0.00331 -0.00109 -0.00491 2.04244 A78 0.81762 0.00104 -0.01123 -0.00451 -0.01649 0.80113 A79 0.83438 0.00007 -0.01564 -0.00342 -0.02043 0.81396 A80 2.09026 0.00227 0.03268 0.01752 0.05005 2.14031 A81 0.72865 0.00059 -0.00541 0.00016 -0.00609 0.72256 A82 2.09772 0.00066 0.03948 0.00071 0.04015 2.13787 A83 1.37934 0.00125 0.04185 0.02238 0.06479 1.44413 A84 1.42260 0.00087 -0.00672 0.00705 0.00051 1.42311 A85 1.31742 0.00211 0.04521 0.01902 0.06580 1.38322 A86 2.10940 0.00081 -0.01331 0.00716 -0.00677 2.10263 A87 2.12250 -0.00037 -0.00214 -0.01313 -0.02130 2.10120 A88 2.11446 -0.00129 -0.00787 0.00256 -0.00801 2.10645 A89 2.02042 0.00108 -0.00481 0.00344 -0.00356 2.01686 D1 3.07697 -0.00227 -0.03075 -0.03076 -0.06002 3.01695 D2 -0.36235 -0.00270 -0.12767 -0.01362 -0.13788 -0.50023 D3 -1.24985 -0.00127 -0.04337 -0.01619 -0.05820 -1.30805 D4 -1.58842 -0.00145 -0.03140 -0.01660 -0.04792 -1.63633 D5 0.21913 0.00154 0.07499 0.00108 0.07542 0.29455 D6 3.06300 0.00110 -0.02193 0.01822 -0.00244 3.06056 D7 2.17550 0.00254 0.06237 0.01565 0.07724 2.25274 D8 1.83693 0.00236 0.07434 0.01524 0.08752 1.92446 D9 -1.53069 -0.00054 -0.00825 -0.01640 -0.02578 -1.55647 D10 1.31317 -0.00098 -0.10516 0.00073 -0.10364 1.20954 D11 0.42567 0.00045 -0.02087 -0.00184 -0.02395 0.40172 D12 0.08711 0.00028 -0.00890 -0.00225 -0.01367 0.07343 D13 -2.28016 -0.00060 0.01893 -0.00843 0.00958 -2.27058 D14 0.56370 -0.00104 -0.07799 0.00871 -0.06828 0.49543 D15 -0.32380 0.00040 0.00631 0.00613 0.01140 -0.31239 D16 -0.66236 0.00022 0.01828 0.00573 0.02169 -0.64068 D17 -2.56619 0.00053 -0.00907 0.00741 -0.00254 -2.56873 D18 -3.01649 0.00092 -0.00539 0.00380 -0.00276 -3.01925 D19 -2.13350 0.00025 -0.03323 0.01003 -0.02445 -2.15795 D20 -2.08776 0.00068 0.00622 0.00565 0.01124 -2.07652 D21 -2.53806 0.00107 0.00990 0.00204 0.01101 -2.52705 D22 -1.65507 0.00040 -0.01794 0.00827 -0.01067 -1.66574 D23 -3.08299 0.00013 -0.00292 0.00011 -0.00345 -3.08643 D24 2.74990 0.00051 0.00077 -0.00350 -0.00367 2.74623 D25 -2.65029 -0.00016 -0.02708 0.00273 -0.02536 -2.67565 D26 -1.99007 -0.00184 -0.02884 -0.01056 -0.03771 -2.02778 D27 -3.06659 -0.00017 0.02399 -0.00968 0.01292 -3.05367 D28 0.37640 0.00208 0.12957 0.00956 0.13572 0.51212 D29 -1.24596 0.00080 0.09122 -0.00306 0.08731 -1.15864 D30 -0.22325 -0.00058 -0.07325 0.00767 -0.06518 -0.28842 D31 -3.06344 0.00167 0.03234 0.02690 0.05762 -3.00582 D32 1.59739 0.00039 -0.00602 0.01429 0.00922 1.60660 D33 -2.18307 -0.00171 -0.04838 -0.00682 -0.05592 -2.23899 D34 1.25992 0.00055 0.05721 0.01242 0.06688 1.32680 D35 -0.36244 -0.00073 0.01886 -0.00020 0.01847 -0.34397 D36 -1.83674 -0.00149 -0.05926 -0.00552 -0.06379 -1.90053 D37 1.60625 0.00076 0.04633 0.01371 0.05901 1.66525 D38 -0.01611 -0.00052 0.00797 0.00110 0.01060 -0.00551 D39 2.50786 -0.00015 -0.00862 -0.00298 -0.01169 2.49618 D40 1.47821 -0.00042 -0.00530 -0.00404 -0.00911 1.46909 D41 2.01648 0.00022 -0.00514 0.00389 -0.00223 2.01426 D42 -1.64319 0.00025 -0.03289 0.00512 -0.02824 -1.67143 D43 -2.67285 -0.00003 -0.02957 0.00406 -0.02566 -2.69851 D44 -2.13457 0.00061 -0.02941 0.01199 -0.01878 -2.15335 D45 -2.05220 0.00032 -0.00663 0.00222 -0.00549 -2.05770 D46 -3.08186 0.00005 -0.00331 0.00116 -0.00292 -3.08478 D47 -2.54359 0.00069 -0.00316 0.00909 0.00397 -2.53962 D48 -2.50633 0.00071 0.00254 0.00005 0.00077 -2.50556 D49 2.74720 0.00044 0.00586 -0.00101 0.00335 2.75054 D50 -2.99771 0.00108 0.00602 0.00691 0.01024 -2.98748 D51 -0.92985 0.00205 0.00039 0.00909 0.00747 -0.92238 D52 2.40511 0.00005 -0.00587 0.00846 0.00233 2.40743 D53 -2.41507 -0.00005 0.01034 -0.00792 0.00230 -2.41277 D54 3.10670 -0.00034 -0.00546 0.01076 0.00534 3.11205 D55 1.72269 0.00011 -0.01839 0.01431 -0.00389 1.71879 D56 -3.09749 0.00001 -0.00219 -0.00207 -0.00392 -3.10141 D57 2.42428 -0.00028 -0.01799 0.01661 -0.00088 2.42341 D58 3.13107 0.00046 0.00426 0.00354 0.00765 3.13872 D59 -1.68911 0.00035 0.02047 -0.01284 0.00763 -1.68148 D60 -2.45052 0.00007 0.00466 0.00585 0.01067 -2.43985 D61 2.68809 -0.00012 0.02620 -0.00338 0.02433 2.71242 D62 1.67643 -0.00043 0.02041 -0.00762 0.01384 1.69028 D63 2.10836 -0.00037 0.01995 -0.01027 0.01115 2.11951 D64 -1.47738 0.00036 0.00873 0.00562 0.01491 -1.46247 D65 -2.48904 0.00005 0.00294 0.00138 0.00443 -2.48461 D66 -2.05712 0.00012 0.00248 -0.00127 0.00174 -2.05538 D67 3.12706 -0.00053 0.00343 -0.00043 0.00391 3.13097 D68 2.11540 -0.00084 -0.00237 -0.00467 -0.00657 2.10883 D69 2.54732 -0.00077 -0.00282 -0.00732 -0.00926 2.53806 D70 -2.70511 -0.00080 -0.00033 0.00276 0.00382 -2.70130 D71 2.56641 -0.00111 -0.00613 -0.00148 -0.00666 2.55975 D72 2.99834 -0.00105 -0.00658 -0.00413 -0.00936 2.98898 D73 2.54442 -0.00050 0.01525 -0.00605 0.01061 2.55503 D74 3.00641 -0.00069 0.00581 -0.00270 0.00524 3.01165 D75 2.07947 -0.00019 0.04161 -0.00825 0.03429 2.11376 D76 -2.12647 0.00014 0.01199 0.01515 0.02727 -2.09919 D77 3.12911 -0.00042 0.00602 -0.00134 0.00525 3.13436 D78 -2.69209 -0.00061 -0.00342 0.00200 -0.00012 -2.69220 D79 2.66417 -0.00011 0.03238 -0.00355 0.02892 2.69309 D80 -1.54177 0.00023 0.00276 0.01985 0.02191 -1.51986 D81 2.11275 -0.00034 0.00382 -0.00247 0.00288 2.11562 D82 2.57474 -0.00053 -0.00562 0.00088 -0.00249 2.57224 D83 1.64781 -0.00003 0.03018 -0.00467 0.02655 1.67436 D84 -2.55814 0.00030 0.00057 0.01873 0.01954 -2.53860 D85 -1.96945 -0.00117 -0.01899 -0.00281 -0.02086 -1.99030 D86 -1.02259 0.00235 0.01218 0.01529 0.02457 -0.99802 D87 0.44674 0.00081 -0.01128 0.00025 -0.01061 0.43612 D88 0.10508 0.00071 0.00129 -0.00095 -0.00154 0.10353 D89 -1.39087 -0.00083 0.01706 -0.02632 -0.01007 -1.40095 D90 1.40589 -0.00113 -0.09347 -0.00398 -0.09525 1.31063 D91 -1.31522 -0.00085 -0.04342 -0.00970 -0.05132 -1.36654 D92 -1.65688 -0.00094 -0.03085 -0.01090 -0.04225 -1.69913 D93 3.13035 -0.00249 -0.01508 -0.03627 -0.05078 3.07957 D94 -0.35607 -0.00279 -0.12561 -0.01393 -0.13596 -0.49203 D95 2.12355 0.00278 0.06540 0.01758 0.08205 2.20560 D96 1.78189 0.00269 0.07797 0.01638 0.09112 1.87301 D97 0.28594 0.00114 0.09374 -0.00899 0.08259 0.36853 D98 3.08270 0.00084 -0.01679 0.01335 -0.00259 3.08011 D99 -0.39687 -0.00061 0.01677 -0.00091 0.01720 -0.37967 D100 -2.06740 -0.00250 -0.06247 -0.02290 -0.08428 -2.15168 D101 1.32657 0.00014 0.03024 0.01087 0.04060 1.36716 D102 -0.03673 -0.00033 0.00049 -0.00013 0.00396 -0.03277 D103 -1.70726 -0.00222 -0.07875 -0.02211 -0.09752 -1.80478 D104 1.68670 0.00042 0.01395 0.01165 0.02736 1.71406 D105 -1.37128 0.00148 0.10891 0.00415 0.11160 -1.25968 D106 -3.04181 -0.00041 0.02967 -0.01783 0.01012 -3.03169 D107 0.35216 0.00223 0.12237 0.01593 0.13499 0.48715 D108 1.42186 0.00108 -0.00400 0.03013 0.02733 1.44919 D109 -0.24867 -0.00080 -0.08324 0.00814 -0.07415 -0.32282 D110 -3.13789 0.00184 0.00947 0.04190 0.05072 -3.08717 Item Value Threshold Converged? Maximum Force 0.005526 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.196002 0.001800 NO RMS Displacement 0.026886 0.001200 NO Predicted change in Energy=-4.434908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447476 0.157015 -0.081005 2 1 0 -0.400415 0.125147 0.989818 3 1 0 0.468338 0.444628 -0.564361 4 6 0 -1.665054 0.309074 -0.720196 5 1 0 -1.649982 0.453492 -1.786896 6 6 0 -2.836116 -0.140425 -0.153823 7 1 0 -3.760806 -0.086596 -0.699086 8 1 0 -2.948859 -0.184021 0.911237 9 6 0 -0.155051 -2.015167 -0.241134 10 1 0 -0.051560 -2.056175 -1.308282 11 1 0 0.770149 -2.034098 0.305719 12 6 0 -1.327770 -2.421656 0.371053 13 1 0 -1.334879 -2.406940 1.449552 14 6 0 -2.543694 -2.348851 -0.261683 15 1 0 -3.448229 -2.576094 0.271454 16 1 0 -2.609017 -2.408849 -1.329805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072330 0.000000 3 H 1.074742 1.808943 0.000000 4 C 1.383541 2.134780 2.143367 0.000000 5 H 2.108076 3.062575 2.445802 1.076538 0.000000 6 C 2.408190 2.703901 3.380865 1.376304 2.103944 7 H 3.379279 3.766889 4.264505 2.132879 2.435284 8 H 2.712521 2.568331 3.774894 2.133746 3.061606 9 C 2.197619 2.481207 2.558062 2.812776 3.273909 10 H 2.561477 3.187652 2.660399 2.922945 3.013711 11 H 2.536364 2.549618 2.644280 3.531738 4.052676 12 C 2.762032 2.780119 3.509500 2.959978 3.609300 13 H 3.115116 2.737890 3.929234 3.491926 4.330815 14 C 3.272024 3.504364 4.119160 2.836690 3.313326 15 H 4.074141 4.135446 5.016258 3.533733 4.080305 16 H 3.579863 4.084080 4.265952 2.941053 3.053143 6 7 8 9 10 6 C 0.000000 7 H 1.074830 0.000000 8 H 1.071898 1.806070 0.000000 9 C 3.272674 4.114678 3.533613 0.000000 10 H 3.571642 4.243685 4.101898 1.072938 0.000000 11 H 4.099064 5.033086 4.197673 1.074896 1.811268 12 C 2.784712 3.537989 2.815447 1.383936 2.140667 13 H 3.156202 3.985694 2.799300 2.098547 3.061958 14 C 2.230312 2.605855 2.495274 2.411926 2.718780 15 H 2.547160 2.690214 2.526006 3.379705 3.781963 16 H 2.565201 2.667824 3.176102 2.713326 2.581750 11 12 13 14 15 11 H 0.000000 12 C 2.134417 0.000000 13 H 2.424563 1.078622 0.000000 14 C 3.376770 1.372635 2.095933 0.000000 15 H 4.253192 2.128406 2.425443 1.074270 0.000000 16 H 3.772816 2.129478 3.057491 1.071798 1.815565 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 -1.044812 -1.213193 -0.256383 2 1 0 -0.828715 -1.273389 -1.304987 3 1 0 -1.281690 -2.152077 0.209936 4 6 0 -1.465558 -0.018525 0.300328 5 1 0 -1.782426 -0.035751 1.329032 6 6 0 -1.091472 1.194418 -0.231688 7 1 0 -1.360777 2.111399 0.260125 8 1 0 -0.886625 1.294159 -1.279092 9 6 0 1.089548 -1.194118 0.266756 10 1 0 0.965715 -1.272753 1.329618 11 1 0 1.325108 -2.116544 -0.232286 12 6 0 1.429047 0.013637 -0.317495 13 1 0 1.593560 0.000374 -1.383414 14 6 0 1.086999 1.217716 0.245821 15 1 0 1.274757 2.136094 -0.278952 16 1 0 0.958581 1.308878 1.305985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627913 3.6551165 2.3310670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8083115992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.611883063 A.U. after 14 cycles Convg = 0.6406D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007356815 -0.017215228 -0.001028336 2 1 -0.000914266 0.003213561 0.000629318 3 1 -0.001541589 0.002975565 0.000040297 4 6 0.000594958 -0.011645372 -0.003410255 5 1 -0.000653705 0.004301298 0.000706483 6 6 -0.002725890 -0.007633428 -0.001063587 7 1 0.000608268 0.000985873 -0.000182750 8 1 0.001152373 0.001951734 0.000814999 9 6 0.001312137 0.016772527 0.002901532 10 1 -0.001156277 -0.001075588 -0.000425655 11 1 -0.000263012 -0.002320655 -0.000668502 12 6 -0.000167960 0.011076239 0.003025539 13 1 0.000748359 -0.008442956 -0.000914322 14 6 -0.005542159 0.010694397 0.001388775 15 1 0.000707367 -0.002923864 -0.000941042 16 1 0.000484580 -0.000714103 -0.000872494 ------------------------------------------------------------------- Cartesian Forces: Max 0.017215228 RMS 0.005160757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003591530 RMS 0.000847575 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -5.26D-03 DEPred=-4.43D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 8.07D-01 DXNew= 1.4270D+00 2.4210D+00 Trust test= 1.19D+00 RLast= 8.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01213 0.01894 0.01951 0.02591 0.02878 Eigenvalues --- 0.03564 0.03868 0.04048 0.04063 0.04354 Eigenvalues --- 0.04459 0.04938 0.05035 0.05239 0.05505 Eigenvalues --- 0.05858 0.06120 0.06432 0.06709 0.07007 Eigenvalues --- 0.07567 0.07763 0.09399 0.09717 0.10034 Eigenvalues --- 0.10931 0.24848 0.25787 0.26237 0.26600 Eigenvalues --- 0.27154 0.28117 0.28713 0.29409 0.30701 Eigenvalues --- 0.32140 0.32396 0.33770 0.35573 0.36625 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01783299D-03 EMin= 1.21281028D-02 Quartic linear search produced a step of 0.11022. Iteration 1 RMS(Cart)= 0.00649777 RMS(Int)= 0.00014221 Iteration 2 RMS(Cart)= 0.00004920 RMS(Int)= 0.00012923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012923 Iteration 1 RMS(Cart)= 0.00000343 RMS(Int)= 0.00001356 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00001672 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001896 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00002098 Iteration 6 RMS(Cart)= 0.00000111 RMS(Int)= 0.00002272 Iteration 7 RMS(Cart)= 0.00000089 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 0.00075 -0.00015 0.00283 0.00264 2.02905 R2 2.03097 0.00013 0.00085 -0.00099 -0.00009 2.03088 R3 2.61451 0.00265 0.00208 0.00423 0.00623 2.62074 R4 4.15290 -0.00359 -0.00001 0.00000 0.00001 4.15290 R5 4.84049 -0.00150 -0.00113 0.00489 0.00381 4.84430 R6 4.79303 -0.00148 0.00938 0.01423 0.02363 4.81667 R7 5.21948 -0.00160 0.01837 -0.00286 0.01561 5.23509 R8 5.88672 0.00057 0.02460 0.03792 0.06229 5.94901 R9 4.68880 -0.00076 0.00385 0.01787 0.02163 4.71043 R10 5.25366 -0.00007 0.02139 0.01360 0.03524 5.28891 R11 4.83404 -0.00140 0.01270 0.01579 0.02846 4.86250 R12 2.03436 -0.00013 0.00002 -0.00037 -0.00035 2.03402 R13 2.60084 0.00158 0.00246 0.00172 0.00423 2.60507 R14 5.31538 -0.00164 0.00919 -0.00642 0.00276 5.31814 R15 5.52357 -0.00108 0.00837 -0.00878 -0.00021 5.52335 R16 5.59355 -0.00170 0.02815 -0.01528 0.01304 5.60659 R17 5.36057 -0.00145 0.01599 -0.01292 0.00311 5.36368 R18 5.55779 -0.00096 0.01581 -0.01205 0.00389 5.56168 R19 2.03113 0.00013 0.00049 -0.00072 -0.00023 2.03091 R20 2.02559 0.00067 -0.00069 0.00289 0.00218 2.02777 R21 5.26234 -0.00046 0.01176 0.00156 0.01331 5.27565 R22 4.21468 -0.00209 -0.00001 0.00000 0.00000 4.21468 R23 4.81343 -0.00021 0.01363 0.01746 0.03108 4.84451 R24 4.84753 -0.00058 -0.00085 0.00621 0.00534 4.85287 R25 4.92435 -0.00098 0.00525 0.00604 0.01127 4.93563 R26 5.32042 0.00002 0.01355 0.00837 0.02224 5.34266 R27 4.71538 -0.00025 0.00271 0.01352 0.01625 4.73163 R28 2.02756 0.00098 -0.00066 0.00169 0.00102 2.02858 R29 2.03126 0.00025 0.00057 -0.00052 0.00007 2.03133 R30 2.61526 0.00155 0.00243 0.00137 0.00395 2.61921 R31 2.03830 -0.00115 0.00073 -0.00224 -0.00137 2.03693 R32 2.59390 0.00253 0.00251 0.00481 0.00729 2.60120 R33 2.03008 -0.00020 0.00099 -0.00037 0.00067 2.03074 R34 2.02540 0.00105 -0.00031 0.00238 0.00202 2.02742 A1 2.00387 0.00051 -0.00024 0.00180 0.00106 2.00494 A2 2.09813 -0.00113 -0.00218 -0.00471 -0.00729 2.09084 A3 2.03308 0.00159 0.00223 0.00960 0.01178 2.04486 A4 1.37046 0.00127 0.00248 0.01148 0.01408 1.38454 A5 1.04419 0.00091 0.00379 0.01159 0.01552 1.05972 A6 2.10914 -0.00020 -0.00197 -0.00241 -0.00478 2.10436 A7 1.45457 0.00104 0.00678 0.01096 0.01784 1.47241 A8 1.46126 0.00092 0.00724 0.00933 0.01668 1.47793 A9 2.20811 0.00153 0.00494 0.01016 0.01511 2.22322 A10 2.32400 0.00108 0.00354 0.00664 0.01028 2.33428 A11 2.19922 0.00006 0.00291 -0.00638 -0.00351 2.19571 A12 1.63760 -0.00040 0.00331 -0.00473 -0.00143 1.63617 A13 0.73797 -0.00005 -0.00335 -0.00474 -0.00816 0.72981 A14 0.72641 0.00058 -0.00051 -0.00061 -0.00123 0.72518 A15 0.82441 0.00047 -0.00186 -0.00185 -0.00382 0.82059 A16 1.12441 0.00007 -0.00332 -0.00642 -0.00982 1.11458 A17 0.82510 0.00060 -0.00287 0.00041 -0.00254 0.82256 A18 0.86428 0.00015 -0.00364 -0.00276 -0.00641 0.85787 A19 2.04901 0.00001 -0.00002 0.00196 0.00187 2.05088 A20 2.12092 0.00039 -0.00255 0.00414 0.00125 2.12217 A21 1.66587 0.00048 -0.00428 0.00615 0.00183 1.66770 A22 1.85111 0.00036 -0.00532 0.00555 0.00017 1.85127 A23 2.05272 -0.00009 0.00003 0.00170 0.00171 2.05443 A24 1.84637 0.00073 0.00270 0.01015 0.01283 1.85919 A25 1.47210 0.00047 0.00344 0.00937 0.01284 1.48495 A26 2.07998 0.00090 0.00104 0.01118 0.01219 2.09217 A27 1.86522 0.00058 0.00239 0.00918 0.01154 1.87676 A28 1.49381 0.00030 0.00356 0.00785 0.01139 1.50520 A29 1.68788 0.00079 -0.00678 0.00727 0.00041 1.68829 A30 1.86315 0.00057 -0.00789 0.00576 -0.00221 1.86093 A31 0.88215 0.00110 -0.00216 0.00388 0.00165 0.88380 A32 0.98121 0.00098 -0.00239 0.00293 0.00046 0.98167 A33 0.74475 0.00037 -0.00270 0.00011 -0.00265 0.74211 A34 0.98279 0.00077 -0.00259 0.00122 -0.00145 0.98133 A35 0.91178 0.00050 -0.00225 -0.00058 -0.00292 0.90886 A36 0.73836 0.00063 -0.00296 0.00197 -0.00099 0.73737 A37 2.10238 0.00000 -0.00169 0.00017 -0.00181 2.10057 A38 2.10792 -0.00107 -0.00251 -0.00624 -0.00908 2.09885 A39 2.19628 -0.00037 0.00580 -0.00895 -0.00318 2.19309 A40 1.99941 0.00072 0.00009 0.00496 0.00479 2.00421 A41 2.21760 0.00109 0.00182 0.00462 0.00640 2.22399 A42 1.49657 0.00048 0.00335 0.00361 0.00701 1.50358 A43 1.45845 0.00047 0.00282 0.00493 0.00779 1.46624 A44 1.33865 0.00105 0.00240 0.01061 0.01311 1.35176 A45 2.01402 0.00112 0.00176 0.00740 0.00915 2.02318 A46 0.81668 0.00054 -0.00210 -0.00011 -0.00229 0.81439 A47 0.81486 0.00058 -0.00093 -0.00050 -0.00152 0.81334 A48 0.72608 0.00028 -0.00090 -0.00154 -0.00255 0.72352 A49 0.73372 0.00047 -0.00134 -0.00191 -0.00334 0.73038 A50 0.82115 0.00062 -0.00146 -0.00012 -0.00170 0.81945 A51 2.13642 0.00105 -0.00082 0.00167 0.00081 2.13722 A52 1.41812 0.00100 0.00498 0.01033 0.01551 1.43363 A53 0.81582 0.00076 -0.00174 -0.00026 -0.00208 0.81374 A54 1.45813 0.00086 0.00053 0.00543 0.00601 1.46414 A55 1.44190 0.00086 0.00570 0.00845 0.01426 1.45616 A56 2.14699 0.00038 0.00677 -0.00405 0.00272 2.14971 A57 2.16914 0.00168 0.00421 0.01036 0.01461 2.18375 A58 2.00679 0.00048 0.00043 0.00271 0.00284 2.00962 A59 2.10653 -0.00117 -0.00176 -0.00969 -0.01170 2.09483 A60 2.09341 -0.00009 -0.00321 0.00357 -0.00024 2.09317 A61 0.89818 0.00108 -0.00267 0.00233 -0.00038 0.89780 A62 1.01561 0.00071 -0.00376 -0.00059 -0.00438 1.01124 A63 1.72881 0.00054 -0.00571 0.00196 -0.00375 1.72507 A64 0.75967 0.00050 -0.00406 0.00070 -0.00333 0.75634 A65 1.01476 0.00071 -0.00376 -0.00040 -0.00421 1.01056 A66 0.95365 0.00025 -0.00409 -0.00372 -0.00785 0.94580 A67 1.33580 0.00122 0.00540 0.02288 0.02830 1.36409 A68 1.92782 0.00021 -0.00761 -0.00061 -0.00823 1.91960 A69 0.75526 0.00030 -0.00352 0.00017 -0.00336 0.75190 A70 1.93402 0.00193 0.00237 0.02584 0.02817 1.96218 A71 1.70620 0.00030 -0.00795 0.00410 -0.00389 1.70232 A72 1.74540 0.00165 0.00368 0.01988 0.02352 1.76892 A73 1.91701 -0.00004 -0.00976 0.00079 -0.00901 1.90800 A74 1.36282 0.00144 0.00454 0.01873 0.02341 1.38623 A75 2.03072 -0.00006 0.00036 0.00651 0.00684 2.03756 A76 2.13075 0.00034 -0.00303 0.00399 0.00050 2.13126 A77 2.04244 0.00028 -0.00054 0.00039 -0.00020 2.04224 A78 0.80113 0.00053 -0.00182 0.00118 -0.00069 0.80044 A79 0.81396 0.00035 -0.00225 0.00006 -0.00229 0.81167 A80 2.14031 0.00151 0.00552 0.01248 0.01803 2.15833 A81 0.72256 0.00043 -0.00067 0.00017 -0.00057 0.72199 A82 2.13787 -0.00001 0.00442 -0.00163 0.00279 2.14066 A83 1.44413 0.00089 0.00714 0.00885 0.01609 1.46022 A84 1.42311 0.00054 0.00006 0.00454 0.00463 1.42775 A85 1.38322 0.00117 0.00725 0.01287 0.02027 1.40349 A86 2.10263 0.00074 -0.00075 0.00302 0.00221 2.10484 A87 2.10120 0.00006 -0.00235 0.00133 -0.00158 2.09962 A88 2.10645 -0.00077 -0.00088 -0.00530 -0.00642 2.10003 A89 2.01686 0.00022 -0.00039 -0.00031 -0.00098 2.01588 D1 3.01695 -0.00169 -0.00662 -0.02086 -0.02731 2.98964 D2 -0.50023 -0.00080 -0.01520 0.00270 -0.01222 -0.51245 D3 -1.30805 -0.00073 -0.00641 -0.00583 -0.01209 -1.32014 D4 -1.63633 -0.00115 -0.00528 -0.00807 -0.01326 -1.64959 D5 0.29455 0.00046 0.00831 -0.00649 0.00171 0.29626 D6 3.06056 0.00135 -0.00027 0.01707 0.01680 3.07735 D7 2.25274 0.00142 0.00851 0.00853 0.01693 2.26967 D8 1.92446 0.00101 0.00965 0.00629 0.01576 1.94022 D9 -1.55647 -0.00078 -0.00284 -0.01285 -0.01576 -1.57224 D10 1.20954 0.00012 -0.01142 0.01071 -0.00068 1.20886 D11 0.40172 0.00019 -0.00264 0.00218 -0.00055 0.40117 D12 0.07343 -0.00023 -0.00151 -0.00006 -0.00171 0.07172 D13 -2.27058 -0.00054 0.00106 -0.00869 -0.00766 -2.27824 D14 0.49543 0.00036 -0.00753 0.01487 0.00743 0.50286 D15 -0.31239 0.00043 0.00126 0.00634 0.00756 -0.30483 D16 -0.64068 0.00001 0.00239 0.00410 0.00640 -0.63428 D17 -2.56873 0.00031 -0.00028 0.00192 0.00162 -2.56711 D18 -3.01925 0.00027 -0.00030 0.00088 0.00055 -3.01870 D19 -2.15795 0.00011 -0.00269 0.00183 -0.00092 -2.15887 D20 -2.07652 0.00043 0.00124 0.00095 0.00214 -2.07439 D21 -2.52705 0.00040 0.00121 -0.00010 0.00107 -2.52598 D22 -1.66574 0.00023 -0.00118 0.00086 -0.00040 -1.66615 D23 -3.08643 0.00013 -0.00038 0.00109 0.00067 -3.08576 D24 2.74623 0.00010 -0.00040 0.00005 -0.00040 2.74583 D25 -2.67565 -0.00007 -0.00279 0.00100 -0.00187 -2.67752 D26 -2.02778 -0.00056 -0.00416 0.00062 -0.00353 -2.03131 D27 -3.05367 -0.00055 0.00142 -0.00975 -0.00837 -3.06203 D28 0.51212 0.00025 0.01496 -0.00788 0.00681 0.51893 D29 -1.15864 -0.00014 0.00962 -0.01187 -0.00231 -1.16095 D30 -0.28842 0.00037 -0.00718 0.01392 0.00678 -0.28164 D31 -3.00582 0.00117 0.00635 0.01578 0.02196 -2.98386 D32 1.60660 0.00078 0.00102 0.01179 0.01284 1.61945 D33 -2.23899 -0.00093 -0.00616 -0.00303 -0.00918 -2.24817 D34 1.32680 -0.00013 0.00737 -0.00117 0.00600 1.33279 D35 -0.34397 -0.00052 0.00204 -0.00516 -0.00312 -0.34709 D36 -1.90053 -0.00045 -0.00703 -0.00072 -0.00767 -1.90820 D37 1.66525 0.00035 0.00650 0.00114 0.00751 1.67276 D38 -0.00551 -0.00004 0.00117 -0.00285 -0.00161 -0.00712 D39 2.49618 -0.00027 -0.00129 -0.00594 -0.00724 2.48893 D40 1.46909 -0.00024 -0.00100 -0.00334 -0.00434 1.46475 D41 2.01426 -0.00026 -0.00025 -0.00765 -0.00800 2.00625 D42 -1.67143 0.00017 -0.00311 0.00196 -0.00118 -1.67260 D43 -2.69851 0.00020 -0.00283 0.00456 0.00173 -2.69678 D44 -2.15335 0.00018 -0.00207 0.00024 -0.00193 -2.15528 D45 -2.05770 0.00008 -0.00061 -0.00137 -0.00201 -2.05971 D46 -3.08478 0.00011 -0.00032 0.00123 0.00090 -3.08389 D47 -2.53962 0.00010 0.00044 -0.00308 -0.00277 -2.54239 D48 -2.50556 0.00004 0.00009 -0.00222 -0.00221 -2.50777 D49 2.75054 0.00007 0.00037 0.00038 0.00070 2.75124 D50 -2.98748 0.00006 0.00113 -0.00393 -0.00297 -2.99045 D51 -0.92238 0.00104 0.00082 0.00482 0.00553 -0.91685 D52 2.40743 0.00012 0.00026 0.00300 0.00325 2.41068 D53 -2.41277 -0.00020 0.00025 -0.00430 -0.00405 -2.41682 D54 3.11205 -0.00013 0.00059 0.00409 0.00471 3.11676 D55 1.71879 0.00021 -0.00043 0.00461 0.00419 1.72299 D56 -3.10141 -0.00012 -0.00043 -0.00268 -0.00311 -3.10452 D57 2.42341 -0.00004 -0.00010 0.00571 0.00565 2.42906 D58 3.13872 0.00015 0.00084 0.00166 0.00250 3.14122 D59 -1.68148 -0.00018 0.00084 -0.00563 -0.00480 -1.68628 D60 -2.43985 -0.00010 0.00118 0.00276 0.00396 -2.43589 D61 2.71242 -0.00001 0.00268 -0.00397 -0.00119 2.71122 D62 1.69028 -0.00018 0.00153 -0.00358 -0.00198 1.68829 D63 2.11951 0.00005 0.00123 0.00050 0.00183 2.12134 D64 -1.46247 0.00036 0.00164 0.00335 0.00505 -1.45743 D65 -2.48461 0.00019 0.00049 0.00374 0.00426 -2.48036 D66 -2.05538 0.00043 0.00019 0.00782 0.00807 -2.04731 D67 3.13097 -0.00036 0.00043 -0.00348 -0.00301 3.12796 D68 2.10883 -0.00053 -0.00072 -0.00309 -0.00380 2.10503 D69 2.53806 -0.00029 -0.00102 0.00098 0.00002 2.53808 D70 -2.70130 -0.00022 0.00042 -0.00228 -0.00180 -2.70309 D71 2.55975 -0.00038 -0.00073 -0.00189 -0.00259 2.55716 D72 2.98898 -0.00015 -0.00103 0.00219 0.00123 2.99021 D73 2.55503 -0.00025 0.00117 -0.00127 -0.00004 2.55499 D74 3.01165 -0.00015 0.00058 -0.00043 0.00023 3.01188 D75 2.11376 0.00005 0.00378 0.00043 0.00428 2.11805 D76 -2.09919 0.00048 0.00301 0.01336 0.01640 -2.08279 D77 3.13436 -0.00036 0.00058 -0.00352 -0.00294 3.13142 D78 -2.69220 -0.00026 -0.00001 -0.00269 -0.00267 -2.69488 D79 2.69309 -0.00006 0.00319 -0.00182 0.00138 2.69447 D80 -1.51986 0.00037 0.00242 0.01111 0.01350 -1.50636 D81 2.11562 -0.00018 0.00032 -0.00158 -0.00119 2.11443 D82 2.57224 -0.00007 -0.00027 -0.00074 -0.00092 2.57132 D83 1.67436 0.00012 0.00293 0.00012 0.00313 1.67749 D84 -2.53860 0.00055 0.00215 0.01306 0.01525 -2.52335 D85 -1.99030 -0.00024 -0.00230 -0.00144 -0.00373 -1.99404 D86 -0.99802 0.00099 0.00271 0.00666 0.00920 -0.98883 D87 0.43612 0.00024 -0.00117 -0.00321 -0.00440 0.43172 D88 0.10353 -0.00018 -0.00017 -0.00582 -0.00609 0.09745 D89 -1.40095 -0.00181 -0.00111 -0.03013 -0.03129 -1.43224 D90 1.31063 -0.00030 -0.01050 -0.00203 -0.01238 1.29825 D91 -1.36654 -0.00032 -0.00566 0.00001 -0.00550 -1.37204 D92 -1.69913 -0.00074 -0.00466 -0.00259 -0.00719 -1.70632 D93 3.07957 -0.00237 -0.00560 -0.02690 -0.03239 3.04718 D94 -0.49203 -0.00086 -0.01498 0.00120 -0.01348 -0.50551 D95 2.20560 0.00164 0.00904 0.00843 0.01732 2.22292 D96 1.87301 0.00123 0.01004 0.00582 0.01564 1.88865 D97 0.36853 -0.00040 0.00910 -0.01849 -0.00957 0.35896 D98 3.08011 0.00110 -0.00029 0.00962 0.00935 3.08946 D99 -0.37967 -0.00022 0.00190 -0.00038 0.00162 -0.37805 D100 -2.15168 -0.00150 -0.00929 -0.01253 -0.02168 -2.17336 D101 1.36716 -0.00006 0.00447 0.00076 0.00518 1.37234 D102 -0.03277 0.00027 0.00044 0.00136 0.00199 -0.03078 D103 -1.80478 -0.00101 -0.01075 -0.01078 -0.02131 -1.82609 D104 1.71406 0.00043 0.00302 0.00250 0.00555 1.71961 D105 -1.25968 0.00045 0.01230 -0.00174 0.01047 -1.24921 D106 -3.03169 -0.00083 0.00111 -0.01388 -0.01283 -3.04452 D107 0.48715 0.00061 0.01488 -0.00060 0.01403 0.50118 D108 1.44919 0.00188 0.00301 0.02797 0.03106 1.48025 D109 -0.32282 0.00061 -0.00817 0.01582 0.00776 -0.31506 D110 -3.08717 0.00204 0.00559 0.02910 0.03462 -3.05255 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.062422 0.001800 NO RMS Displacement 0.006503 0.001200 NO Predicted change in Energy=-5.650788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.443430 0.159216 -0.084417 2 1 0 -0.402053 0.142996 0.988391 3 1 0 0.467872 0.461194 -0.567436 4 6 0 -1.664385 0.309223 -0.724797 5 1 0 -1.651378 0.464490 -1.789814 6 6 0 -2.837728 -0.138892 -0.156609 7 1 0 -3.762414 -0.078635 -0.700965 8 1 0 -2.944290 -0.169821 0.910689 9 6 0 -0.152929 -2.013835 -0.236083 10 1 0 -0.056890 -2.062115 -1.304163 11 1 0 0.773766 -2.045646 0.307703 12 6 0 -1.327242 -2.425982 0.373999 13 1 0 -1.334906 -2.439972 1.451780 14 6 0 -2.547108 -2.347823 -0.258898 15 1 0 -3.449560 -2.591370 0.271274 16 1 0 -2.607744 -2.412544 -1.328091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073729 0.000000 3 H 1.074695 1.810695 0.000000 4 C 1.386837 2.134508 2.143450 0.000000 5 H 2.112040 3.063103 2.446516 1.076355 0.000000 6 C 2.413865 2.706104 3.384653 1.378542 2.106859 7 H 3.384134 3.767635 4.266681 2.133713 2.436606 8 H 2.711606 2.562589 3.771722 2.131304 3.060505 9 C 2.197622 2.492653 2.573122 2.814238 3.286568 10 H 2.563494 3.199602 2.680528 2.922832 3.026877 11 H 2.548870 2.576052 2.672768 3.543451 4.072062 12 C 2.770292 2.798768 3.527680 2.966878 3.625188 13 H 3.148080 2.785079 3.967871 3.521947 4.363942 14 C 3.277369 3.515845 4.132297 2.838336 3.324928 15 H 4.090117 4.156719 5.036651 3.548583 4.101198 16 H 3.583983 4.094136 4.277428 2.943112 3.066782 6 7 8 9 10 6 C 0.000000 7 H 1.074709 0.000000 8 H 1.073051 1.809716 0.000000 9 C 3.275648 4.121831 3.536548 0.000000 10 H 3.570536 4.246051 4.101638 1.073476 0.000000 11 H 4.110253 5.046135 4.207880 1.074932 1.813387 12 C 2.791754 3.549035 2.827215 1.386029 2.135983 13 H 3.184393 4.012857 2.834869 2.104172 3.061262 14 C 2.230313 2.611821 2.503873 2.417470 2.715768 15 H 2.563605 2.712372 2.555005 3.385074 3.777873 16 H 2.568026 2.678373 3.186724 2.716168 2.574924 11 12 13 14 15 11 H 0.000000 12 C 2.136185 0.000000 13 H 2.431234 1.077899 0.000000 14 C 3.382388 1.376495 2.098653 0.000000 15 H 4.258594 2.131229 2.426577 1.074624 0.000000 16 H 3.774261 2.130018 3.057541 1.072866 1.816205 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 -1.055305 -1.209315 -0.255556 2 1 0 -0.852202 -1.268359 -1.308246 3 1 0 -1.315304 -2.143502 0.207761 4 6 0 -1.467222 -0.007454 0.300478 5 1 0 -1.797889 -0.021000 1.324693 6 6 0 -1.083625 1.204281 -0.233308 7 1 0 -1.353529 2.122744 0.255135 8 1 0 -0.886076 1.293893 -1.284204 9 6 0 1.079591 -1.204313 0.265728 10 1 0 0.957953 -1.272913 1.330082 11 1 0 1.321860 -2.128552 -0.226783 12 6 0 1.435024 0.002794 -0.315335 13 1 0 1.630496 -0.008048 -1.375307 14 6 0 1.094719 1.213023 0.245271 15 1 0 1.306757 2.129755 -0.273822 16 1 0 0.968845 1.301884 1.307015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5509589 3.6396065 2.3208552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4136912688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612810259 A.U. after 12 cycles Convg = 0.3685D-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 0.003685554 -0.015880855 -0.000801365 2 1 -0.000400001 0.002056442 -0.000399695 3 1 -0.001188195 0.001950135 0.000016062 4 6 0.000878937 -0.011585952 -0.001957970 5 1 -0.000455098 0.003346160 0.000530625 6 6 0.000217551 -0.006467545 -0.000537791 7 1 0.000475102 0.000624795 0.000014054 8 1 0.000528072 0.000936420 -0.000124914 9 6 -0.001141548 0.015299750 0.002504334 10 1 -0.000416681 0.000017194 -0.000065137 11 1 -0.000357744 -0.001754552 -0.000712870 12 6 -0.002064607 0.010823965 0.001811977 13 1 0.000956942 -0.006887940 -0.000689692 14 6 -0.001672743 0.009281111 0.001472203 15 1 0.000838290 -0.002037078 -0.000878235 16 1 0.000116170 0.000277949 -0.000181585 ------------------------------------------------------------------- Cartesian Forces: Max 0.015880855 RMS 0.004533696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003231895 RMS 0.000675868 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.27D-04 DEPred=-5.65D-04 R= 1.64D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 2.4000D+00 5.1603D-01 Trust test= 1.64D+00 RLast= 1.72D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00994 0.01854 0.01927 0.02131 0.02643 Eigenvalues --- 0.02865 0.03568 0.03939 0.04061 0.04178 Eigenvalues --- 0.04413 0.04462 0.04936 0.05183 0.05529 Eigenvalues --- 0.05643 0.05935 0.06130 0.06441 0.06798 Eigenvalues --- 0.07600 0.07776 0.09420 0.09682 0.10039 Eigenvalues --- 0.11031 0.24790 0.25720 0.26217 0.26503 Eigenvalues --- 0.27074 0.28043 0.28954 0.29391 0.30710 Eigenvalues --- 0.32173 0.32400 0.33749 0.36510 0.38459 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.85915660D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.95561 -1.95561 Iteration 1 RMS(Cart)= 0.01455909 RMS(Int)= 0.00052510 Iteration 2 RMS(Cart)= 0.00031422 RMS(Int)= 0.00034896 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00034896 Iteration 1 RMS(Cart)= 0.00000312 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001602 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00001816 Iteration 5 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002011 Iteration 6 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002176 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00002314 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02905 0.00028 0.00517 -0.00284 0.00280 2.03186 R2 2.03088 0.00021 -0.00017 -0.00056 -0.00042 2.03046 R3 2.62074 0.00096 0.01218 -0.00708 0.00508 2.62583 R4 4.15290 -0.00323 0.00001 0.00000 0.00008 4.15298 R5 4.84430 -0.00165 0.00745 -0.00385 0.00362 4.84792 R6 4.81667 -0.00142 0.04622 0.00751 0.05342 4.87008 R7 5.23509 -0.00184 0.03053 -0.02098 0.01015 5.24525 R8 5.94901 0.00019 0.12182 0.01815 0.13783 6.08684 R9 4.71043 -0.00113 0.04230 0.00915 0.05132 4.76175 R10 5.28891 -0.00045 0.06892 -0.01059 0.05835 5.34726 R11 4.86250 -0.00143 0.05566 0.00543 0.06069 4.92319 R12 2.03402 -0.00005 -0.00068 0.00027 -0.00041 2.03361 R13 2.60507 0.00022 0.00827 -0.00688 0.00156 2.60663 R14 5.31814 -0.00218 0.00540 -0.02555 -0.02016 5.29798 R15 5.52335 -0.00137 -0.00042 -0.03120 -0.03179 5.49156 R16 5.60659 -0.00176 0.02550 -0.04457 -0.01864 5.58795 R17 5.36368 -0.00185 0.00609 -0.03493 -0.02858 5.33510 R18 5.56168 -0.00138 0.00761 -0.04677 -0.03909 5.52258 R19 2.03091 0.00002 -0.00045 -0.00080 -0.00111 2.02980 R20 2.02777 0.00024 0.00426 -0.00227 0.00231 2.03008 R21 5.27565 -0.00119 0.02603 -0.01809 0.00790 5.28355 R22 4.21468 -0.00170 0.00000 0.00000 0.00004 4.21472 R23 4.84451 -0.00033 0.06077 0.00608 0.06649 4.91100 R24 4.85287 -0.00079 0.01044 -0.00481 0.00578 4.85864 R25 4.93563 -0.00077 0.02205 0.00114 0.02298 4.95860 R26 5.34266 -0.00050 0.04349 -0.01606 0.02737 5.37003 R27 4.73163 -0.00049 0.03178 0.00513 0.03693 4.76856 R28 2.02858 0.00083 0.00199 -0.00096 0.00114 2.02971 R29 2.03133 0.00013 0.00013 -0.00143 -0.00104 2.03029 R30 2.61921 0.00058 0.00773 -0.00526 0.00290 2.62211 R31 2.03693 -0.00059 -0.00267 0.00035 -0.00085 2.03608 R32 2.60120 0.00036 0.01427 -0.00952 0.00481 2.60601 R33 2.03074 -0.00037 0.00131 -0.00184 -0.00023 2.03051 R34 2.02742 0.00065 0.00395 -0.00168 0.00227 2.02969 A1 2.00494 0.00010 0.00207 -0.00056 -0.00013 2.00481 A2 2.09084 -0.00054 -0.01426 0.00332 -0.01153 2.07931 A3 2.04486 0.00126 0.02304 0.00607 0.02896 2.07382 A4 1.38454 0.00089 0.02754 0.00657 0.03433 1.41887 A5 1.05972 0.00078 0.03036 0.00700 0.03799 1.09771 A6 2.10436 -0.00030 -0.00934 -0.00189 -0.01124 2.09312 A7 1.47241 0.00061 0.03489 0.00238 0.03734 1.50975 A8 1.47793 0.00074 0.03261 0.00368 0.03656 1.51449 A9 2.22322 0.00112 0.02956 0.00522 0.03482 2.25805 A10 2.33428 0.00076 0.02011 0.00171 0.02213 2.35642 A11 2.19571 0.00014 -0.00686 -0.01165 -0.01860 2.17711 A12 1.63617 -0.00005 -0.00281 -0.00554 -0.00898 1.62719 A13 0.72981 -0.00007 -0.01596 -0.00231 -0.01847 0.71135 A14 0.72518 0.00040 -0.00241 -0.00133 -0.00381 0.72137 A15 0.82059 0.00047 -0.00747 0.00192 -0.00559 0.81501 A16 1.11458 0.00019 -0.01921 -0.00192 -0.02149 1.09309 A17 0.82256 0.00037 -0.00496 0.00103 -0.00406 0.81850 A18 0.85787 0.00002 -0.01253 -0.00198 -0.01452 0.84335 A19 2.05088 0.00010 0.00366 0.00345 0.00612 2.05701 A20 2.12217 0.00004 0.00245 0.00231 0.00441 2.12658 A21 1.66770 0.00008 0.00357 0.00926 0.01287 1.68057 A22 1.85127 0.00013 0.00033 0.01174 0.01201 1.86329 A23 2.05443 0.00008 0.00335 0.00526 0.00786 2.06230 A24 1.85919 0.00056 0.02508 0.00754 0.03234 1.89154 A25 1.48495 0.00030 0.02511 0.00567 0.03070 1.51565 A26 2.09217 0.00067 0.02383 0.01099 0.03466 2.12683 A27 1.87676 0.00049 0.02256 0.00701 0.02932 1.90608 A28 1.50520 0.00026 0.02228 0.00430 0.02650 1.53170 A29 1.68829 0.00042 0.00080 0.01122 0.01184 1.70014 A30 1.86093 0.00046 -0.00433 0.01481 0.01032 1.87125 A31 0.88380 0.00052 0.00323 0.00269 0.00594 0.88974 A32 0.98167 0.00057 0.00090 0.00362 0.00447 0.98613 A33 0.74211 0.00037 -0.00518 0.00488 -0.00033 0.74178 A34 0.98133 0.00048 -0.00284 0.00353 0.00064 0.98198 A35 0.90886 0.00035 -0.00571 0.00277 -0.00305 0.90582 A36 0.73737 0.00037 -0.00194 0.00493 0.00293 0.74030 A37 2.10057 -0.00017 -0.00353 0.00005 -0.00359 2.09698 A38 2.09885 -0.00027 -0.01775 0.00531 -0.01244 2.08641 A39 2.19309 -0.00033 -0.00622 -0.01602 -0.02237 2.17072 A40 2.00421 0.00015 0.00938 -0.00041 0.00857 2.01278 A41 2.22399 0.00065 0.01251 0.00144 0.01385 2.23784 A42 1.50358 0.00048 0.01370 0.00000 0.01392 1.51750 A43 1.46624 0.00029 0.01524 0.00211 0.01729 1.48353 A44 1.35176 0.00062 0.02564 0.00530 0.03098 1.38274 A45 2.02318 0.00075 0.01790 0.00391 0.02161 2.04479 A46 0.81439 0.00010 -0.00448 -0.00082 -0.00551 0.80888 A47 0.81334 0.00034 -0.00298 0.00065 -0.00237 0.81097 A48 0.72352 0.00011 -0.00500 -0.00079 -0.00590 0.71762 A49 0.73038 0.00033 -0.00653 -0.00191 -0.00851 0.72188 A50 0.81945 0.00042 -0.00333 0.00131 -0.00223 0.81722 A51 2.13722 0.00067 0.00158 -0.00370 -0.00238 2.13485 A52 1.43363 0.00078 0.03034 0.00577 0.03639 1.47002 A53 0.81374 0.00047 -0.00407 0.00040 -0.00375 0.80999 A54 1.46414 0.00041 0.01176 -0.00197 0.00976 1.47390 A55 1.45616 0.00075 0.02789 0.00476 0.03289 1.48905 A56 2.14971 0.00042 0.00533 -0.00947 -0.00416 2.14555 A57 2.18375 0.00126 0.02857 0.00712 0.03570 2.21945 A58 2.00962 -0.00008 0.00555 -0.00253 0.00256 2.01219 A59 2.09483 -0.00038 -0.02288 0.00273 -0.02022 2.07461 A60 2.09317 -0.00024 -0.00047 0.00245 0.00109 2.09426 A61 0.89780 0.00050 -0.00075 0.00163 0.00076 0.89856 A62 1.01124 0.00038 -0.00856 0.00197 -0.00669 1.00455 A63 1.72507 0.00021 -0.00733 0.00459 -0.00285 1.72221 A64 0.75634 0.00027 -0.00652 0.00351 -0.00324 0.75310 A65 1.01056 0.00030 -0.00823 0.00078 -0.00773 1.00283 A66 0.94580 0.00010 -0.01535 0.00061 -0.01493 0.93087 A67 1.36409 0.00110 0.05534 0.02062 0.07632 1.44041 A68 1.91960 0.00007 -0.01609 0.00609 -0.01024 1.90935 A69 0.75190 0.00019 -0.00657 0.00429 -0.00230 0.74960 A70 1.96218 0.00160 0.05508 0.02715 0.08207 2.04425 A71 1.70232 -0.00008 -0.00760 0.00785 0.00001 1.70233 A72 1.76892 0.00139 0.04599 0.01987 0.06555 1.83447 A73 1.90800 -0.00021 -0.01762 0.00875 -0.00916 1.89884 A74 1.38623 0.00125 0.04579 0.01868 0.06521 1.45144 A75 2.03756 0.00002 0.01338 0.00655 0.01840 2.05596 A76 2.13126 -0.00002 0.00099 -0.00002 0.00068 2.13194 A77 2.04224 0.00041 -0.00039 0.00815 0.00649 2.04873 A78 0.80044 0.00024 -0.00136 0.00203 0.00063 0.80107 A79 0.81167 0.00026 -0.00447 0.00326 -0.00129 0.81039 A80 2.15833 0.00105 0.03526 0.00805 0.04340 2.20173 A81 0.72199 0.00019 -0.00111 -0.00112 -0.00222 0.71977 A82 2.14066 0.00008 0.00546 -0.00618 -0.00076 2.13990 A83 1.46022 0.00074 0.03146 0.00248 0.03429 1.49450 A84 1.42775 0.00020 0.00906 -0.00059 0.00852 1.43626 A85 1.40349 0.00077 0.03964 0.00582 0.04562 1.44911 A86 2.10484 0.00036 0.00433 -0.00298 0.00118 2.10602 A87 2.09962 -0.00020 -0.00309 -0.00053 -0.00476 2.09486 A88 2.10003 -0.00008 -0.01255 0.00245 -0.01021 2.08982 A89 2.01588 -0.00014 -0.00192 -0.00018 -0.00257 2.01331 D1 2.98964 -0.00142 -0.05341 -0.01363 -0.06682 2.92282 D2 -0.51245 -0.00073 -0.02390 0.02178 -0.00180 -0.51426 D3 -1.32014 -0.00076 -0.02364 0.00135 -0.02198 -1.34212 D4 -1.64959 -0.00100 -0.02593 -0.00108 -0.02676 -1.67635 D5 0.29626 0.00043 0.00334 -0.01572 -0.01253 0.28373 D6 3.07735 0.00111 0.03285 0.01969 0.05249 3.12984 D7 2.26967 0.00108 0.03310 -0.00074 0.03232 2.30198 D8 1.94022 0.00084 0.03082 -0.00317 0.02754 1.96775 D9 -1.57224 -0.00051 -0.03083 -0.00967 -0.04073 -1.61296 D10 1.20886 0.00017 -0.00132 0.02575 0.02429 1.23314 D11 0.40117 0.00014 -0.00107 0.00531 0.00411 0.40528 D12 0.07172 -0.00010 -0.00335 0.00289 -0.00067 0.07106 D13 -2.27824 -0.00038 -0.01497 -0.00976 -0.02458 -2.30281 D14 0.50286 0.00030 0.01454 0.02565 0.04044 0.54329 D15 -0.30483 0.00027 0.01479 0.00522 0.02026 -0.28457 D16 -0.63428 0.00003 0.01251 0.00279 0.01548 -0.61879 D17 -2.56711 0.00017 0.00317 0.00107 0.00448 -2.56263 D18 -3.01870 0.00014 0.00108 0.00075 0.00210 -3.01661 D19 -2.15887 0.00019 -0.00180 0.00821 0.00678 -2.15209 D20 -2.07439 0.00019 0.00418 -0.00159 0.00256 -2.07183 D21 -2.52598 0.00015 0.00209 -0.00191 0.00018 -2.52581 D22 -1.66615 0.00020 -0.00079 0.00555 0.00486 -1.66129 D23 -3.08576 0.00004 0.00131 0.00187 0.00315 -3.08261 D24 2.74583 0.00000 -0.00078 0.00155 0.00077 2.74660 D25 -2.67752 0.00005 -0.00366 0.00901 0.00545 -2.67207 D26 -2.03131 -0.00031 -0.00690 0.00389 -0.00363 -2.03495 D27 -3.06203 -0.00039 -0.01636 -0.01465 -0.03108 -3.09311 D28 0.51893 0.00032 0.01332 -0.02752 -0.01425 0.50468 D29 -1.16095 -0.00012 -0.00451 -0.02846 -0.03284 -1.19379 D30 -0.28164 0.00029 0.01327 0.02047 0.03378 -0.24786 D31 -2.98386 0.00100 0.04295 0.00760 0.05060 -2.93326 D32 1.61945 0.00056 0.02512 0.00667 0.03201 1.65146 D33 -2.24817 -0.00065 -0.01795 0.00280 -0.01524 -2.26341 D34 1.33279 0.00006 0.01173 -0.01007 0.00158 1.33437 D35 -0.34709 -0.00038 -0.00610 -0.01101 -0.01700 -0.36409 D36 -1.90820 -0.00034 -0.01500 0.00405 -0.01103 -1.91923 D37 1.67276 0.00037 0.01468 -0.00883 0.00579 1.67855 D38 -0.00712 -0.00007 -0.00315 -0.00976 -0.01280 -0.01991 D39 2.48893 -0.00023 -0.01417 -0.00553 -0.01984 2.46909 D40 1.46475 -0.00023 -0.00848 -0.00181 -0.01046 1.45430 D41 2.00625 -0.00018 -0.01565 -0.00658 -0.02267 1.98358 D42 -1.67260 0.00022 -0.00230 0.00734 0.00534 -1.66726 D43 -2.69678 0.00021 0.00339 0.01107 0.01473 -2.68205 D44 -2.15528 0.00026 -0.00378 0.00630 0.00251 -2.15277 D45 -2.05971 0.00006 -0.00393 -0.00185 -0.00560 -2.06531 D46 -3.08389 0.00006 0.00176 0.00187 0.00378 -3.08010 D47 -2.54239 0.00011 -0.00541 -0.00290 -0.00843 -2.55082 D48 -2.50777 -0.00003 -0.00433 -0.00400 -0.00817 -2.51593 D49 2.75124 -0.00004 0.00136 -0.00028 0.00122 2.75246 D50 -2.99045 0.00001 -0.00581 -0.00505 -0.01099 -3.00144 D51 -0.91685 0.00053 0.01082 -0.00193 0.00889 -0.90796 D52 2.41068 0.00013 0.00636 0.00229 0.00870 2.41938 D53 -2.41682 -0.00014 -0.00793 -0.00404 -0.01206 -2.42888 D54 3.11676 -0.00012 0.00921 0.00042 0.00989 3.12665 D55 1.72299 0.00012 0.00820 0.00280 0.01106 1.73405 D56 -3.10452 -0.00015 -0.00608 -0.00353 -0.00970 -3.11421 D57 2.42906 -0.00013 0.01106 0.00093 0.01226 2.44132 D58 3.14122 0.00005 0.00489 -0.00156 0.00331 -3.13866 D59 -1.68628 -0.00022 -0.00939 -0.00789 -0.01745 -1.70373 D60 -2.43589 -0.00020 0.00775 -0.00343 0.00450 -2.43139 D61 2.71122 -0.00005 -0.00233 -0.01141 -0.01371 2.69751 D62 1.68829 -0.00006 -0.00388 -0.00688 -0.01080 1.67749 D63 2.12134 0.00000 0.00359 -0.00214 0.00164 2.12299 D64 -1.45743 0.00024 0.00987 -0.00155 0.00851 -1.44891 D65 -2.48036 0.00023 0.00833 0.00298 0.01142 -2.46894 D66 -2.04731 0.00028 0.01579 0.00772 0.02387 -2.02344 D67 3.12796 -0.00022 -0.00588 -0.00649 -0.01237 3.11559 D68 2.10503 -0.00023 -0.00743 -0.00196 -0.00946 2.09557 D69 2.53808 -0.00017 0.00003 0.00278 0.00298 2.54106 D70 -2.70309 -0.00003 -0.00351 -0.00535 -0.00889 -2.71199 D71 2.55716 -0.00004 -0.00506 -0.00082 -0.00598 2.55118 D72 2.99021 0.00002 0.00241 0.00392 0.00646 2.99668 D73 2.55499 -0.00018 -0.00008 -0.00071 -0.00095 2.55404 D74 3.01188 -0.00007 0.00045 -0.00005 0.00017 3.01205 D75 2.11805 0.00006 0.00838 -0.00307 0.00523 2.12328 D76 -2.08279 0.00043 0.03208 0.01147 0.04401 -2.03878 D77 3.13142 -0.00026 -0.00576 -0.00725 -0.01323 3.11819 D78 -2.69488 -0.00015 -0.00523 -0.00659 -0.01211 -2.70699 D79 2.69447 -0.00002 0.00270 -0.00961 -0.00705 2.68742 D80 -1.50636 0.00035 0.02640 0.00493 0.03173 -1.47463 D81 2.11443 -0.00018 -0.00233 -0.00617 -0.00867 2.10576 D82 2.57132 -0.00007 -0.00180 -0.00552 -0.00756 2.56377 D83 1.67749 0.00005 0.00613 -0.00854 -0.00249 1.67500 D84 -2.52335 0.00042 0.02983 0.00601 0.03629 -2.48706 D85 -1.99404 0.00002 -0.00730 -0.00161 -0.00924 -2.00328 D86 -0.98883 0.00051 0.01799 0.00280 0.02089 -0.96794 D87 0.43172 0.00010 -0.00861 -0.00023 -0.00883 0.42289 D88 0.09745 -0.00010 -0.01191 -0.00131 -0.01303 0.08442 D89 -1.43224 -0.00147 -0.06119 -0.02956 -0.09138 -1.52362 D90 1.29825 -0.00024 -0.02421 0.01225 -0.01201 1.28625 D91 -1.37204 -0.00049 -0.01076 0.00742 -0.00326 -1.37530 D92 -1.70632 -0.00069 -0.01406 0.00635 -0.00745 -1.71377 D93 3.04718 -0.00205 -0.06334 -0.02191 -0.08581 2.96137 D94 -0.50551 -0.00083 -0.02636 0.01991 -0.00643 -0.51194 D95 2.22292 0.00128 0.03388 0.00142 0.03534 2.25827 D96 1.88865 0.00108 0.03058 0.00035 0.03114 1.91979 D97 0.35896 -0.00029 -0.01871 -0.02790 -0.04721 0.31175 D98 3.08946 0.00094 0.01828 0.01391 0.03217 3.12162 D99 -0.37805 -0.00024 0.00316 -0.00816 -0.00506 -0.38311 D100 -2.17336 -0.00118 -0.04240 -0.00661 -0.04898 -2.22234 D101 1.37234 0.00003 0.01013 -0.01152 -0.00156 1.37078 D102 -0.03078 0.00002 0.00389 -0.00787 -0.00414 -0.03492 D103 -1.82609 -0.00092 -0.04167 -0.00632 -0.04807 -1.87416 D104 1.71961 0.00029 0.01086 -0.01123 -0.00065 1.71896 D105 -1.24921 0.00033 0.02048 -0.01958 0.00107 -1.24814 D106 -3.04452 -0.00060 -0.02508 -0.01803 -0.04285 -3.08737 D107 0.50118 0.00060 0.02745 -0.02294 0.00457 0.50575 D108 1.48025 0.00148 0.06074 0.02197 0.08279 1.56303 D109 -0.31506 0.00054 0.01518 0.02353 0.03886 -0.27620 D110 -3.05255 0.00175 0.06771 0.01862 0.08628 -2.96627 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.144435 0.001800 NO RMS Displacement 0.014574 0.001200 NO Predicted change in Energy=-1.133283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438577 0.163026 -0.090889 2 1 0 -0.408865 0.184359 0.983700 3 1 0 0.461162 0.496349 -0.574478 4 6 0 -1.661982 0.293933 -0.736591 5 1 0 -1.653858 0.476422 -1.797112 6 6 0 -2.839369 -0.132924 -0.158484 7 1 0 -3.764024 -0.059238 -0.700079 8 1 0 -2.932793 -0.137501 0.911707 9 6 0 -0.151206 -2.011645 -0.224859 10 1 0 -0.070192 -2.072550 -1.294144 11 1 0 0.778501 -2.072945 0.310100 12 6 0 -1.329186 -2.422959 0.382197 13 1 0 -1.335283 -2.516403 1.455567 14 6 0 -2.549836 -2.342303 -0.254404 15 1 0 -3.447043 -2.623842 0.265509 16 1 0 -2.597867 -2.411295 -1.325177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075212 0.000000 3 H 1.074473 1.811685 0.000000 4 C 1.389527 2.131129 2.138923 0.000000 5 H 2.118093 3.060755 2.443060 1.076138 0.000000 6 C 2.419909 2.704183 3.385637 1.379368 2.112306 7 H 3.388084 3.761854 4.263408 2.131818 2.437870 8 H 2.704927 2.545386 3.758914 2.125554 3.057821 9 C 2.197664 2.519809 2.605238 2.803569 3.304606 10 H 2.565410 3.224424 2.720202 2.906011 3.042734 11 H 2.577137 2.637991 2.735773 3.557193 4.105604 12 C 2.775665 2.829648 3.555690 2.957015 3.641594 13 H 3.221017 2.893964 4.052774 3.579145 4.431525 14 C 3.280370 3.535631 4.150482 2.823213 3.335856 15 H 4.116372 4.199085 5.071019 3.564275 4.132983 16 H 3.579543 4.106101 4.286678 2.922426 3.074538 6 7 8 9 10 6 C 0.000000 7 H 1.074123 0.000000 8 H 1.074271 1.815193 0.000000 9 C 3.280278 4.134027 3.541387 0.000000 10 H 3.566541 4.248615 4.099350 1.074078 0.000000 11 H 4.131857 5.070504 4.228661 1.074381 1.814905 12 C 2.795935 3.561872 2.841699 1.387563 2.125552 13 H 3.247832 4.072255 2.916676 2.116755 3.059146 14 C 2.230334 2.623979 2.523415 2.421494 2.702307 15 H 2.598790 2.758628 2.619907 3.387888 3.760261 16 H 2.571084 2.698674 3.207174 2.712299 2.550461 11 12 13 14 15 11 H 0.000000 12 C 2.137768 0.000000 13 H 2.444756 1.077448 0.000000 14 C 3.386598 1.379040 2.104626 0.000000 15 H 4.261537 2.130560 2.426379 1.074501 0.000000 16 H 3.766759 2.127161 3.055766 1.074068 1.815642 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 -1.065404 -1.207448 -0.254519 2 1 0 -0.894343 -1.261770 -1.314645 3 1 0 -1.366261 -2.132130 0.202579 4 6 0 -1.455357 0.002397 0.306729 5 1 0 -1.818476 -0.007027 1.319709 6 6 0 -1.080356 1.212366 -0.239167 7 1 0 -1.359798 2.131090 0.242082 8 1 0 -0.899742 1.283540 -1.295752 9 6 0 1.070705 -1.212926 0.261946 10 1 0 0.952713 -1.263479 1.328325 11 1 0 1.337498 -2.138099 -0.214678 12 6 0 1.435521 -0.004943 -0.315133 13 1 0 1.714143 -0.009125 -1.355924 14 6 0 1.096592 1.208377 0.245879 15 1 0 1.353529 2.123210 -0.255734 16 1 0 0.970532 1.286851 1.309633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428968 3.6298468 2.3149991 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1163082379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614151923 A.U. after 12 cycles Convg = 0.3783D-08 -V/T = 2.0024 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 -0.000357188 -0.013977653 -0.000957490 2 1 0.000495331 -0.000467648 -0.001366430 3 1 -0.000143899 -0.000249907 -0.000127073 4 6 0.000205725 -0.005372533 0.000065477 5 1 -0.000147103 0.000490201 0.000187093 6 6 0.003922570 -0.005713339 -0.000678941 7 1 -0.000075228 -0.000134349 0.000251960 8 1 -0.000469936 -0.000948113 -0.001172521 9 6 -0.004011132 0.014128037 0.001821572 10 1 0.000806816 0.002096876 0.000260807 11 1 -0.000167234 -0.000655702 -0.000358590 12 6 -0.003049814 0.004604346 0.001448583 13 1 0.001075945 -0.002351530 -0.000871595 14 6 0.002251301 0.006614582 0.001488083 15 1 0.000276152 -0.000285231 -0.000551957 16 1 -0.000612306 0.002221963 0.000561022 ------------------------------------------------------------------- Cartesian Forces: Max 0.014128037 RMS 0.003538512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002901692 RMS 0.000570042 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.34D-03 DEPred=-1.13D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.4000D+00 1.2366D+00 Trust test= 1.18D+00 RLast= 4.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00915 0.01712 0.01894 0.02000 0.02618 Eigenvalues --- 0.02823 0.03526 0.03936 0.04033 0.04199 Eigenvalues --- 0.04402 0.04512 0.04857 0.05239 0.05545 Eigenvalues --- 0.05619 0.05956 0.06103 0.06427 0.06755 Eigenvalues --- 0.07613 0.07744 0.09429 0.09697 0.10034 Eigenvalues --- 0.11332 0.24632 0.25588 0.26063 0.26348 Eigenvalues --- 0.26906 0.27847 0.28842 0.29336 0.30475 Eigenvalues --- 0.32161 0.32349 0.33653 0.36522 0.39955 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.35855624D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72748 -1.95809 1.23062 Iteration 1 RMS(Cart)= 0.00498693 RMS(Int)= 0.00013521 Iteration 2 RMS(Cart)= 0.00004438 RMS(Int)= 0.00012310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012310 Iteration 1 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000799 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000985 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00001117 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03186 0.00000 -0.00121 -0.00056 -0.00187 2.02998 R2 2.03046 0.00059 -0.00020 -0.00035 -0.00065 2.02980 R3 2.62583 -0.00043 -0.00397 0.00087 -0.00299 2.62283 R4 4.15298 -0.00290 0.00005 0.00000 0.00000 4.15298 R5 4.84792 -0.00218 -0.00206 -0.01439 -0.01663 4.83129 R6 4.87008 -0.00152 0.00978 0.00719 0.01707 4.88715 R7 5.24525 -0.00155 -0.01182 0.00728 -0.00461 5.24064 R8 6.08684 -0.00055 0.02361 0.01634 0.04014 6.12698 R9 4.76175 -0.00200 0.01072 -0.00485 0.00583 4.76758 R10 5.34726 -0.00077 -0.00092 0.00430 0.00330 5.35056 R11 4.92319 -0.00178 0.00913 0.00384 0.01303 4.93622 R12 2.03361 -0.00010 0.00013 -0.00069 -0.00057 2.03304 R13 2.60663 -0.00104 -0.00407 -0.00142 -0.00539 2.60124 R14 5.29798 -0.00225 -0.01807 0.00028 -0.01780 5.28018 R15 5.49156 -0.00137 -0.02286 -0.01186 -0.03478 5.45678 R16 5.58795 -0.00086 -0.02960 0.00644 -0.02307 5.56488 R17 5.33510 -0.00161 -0.02462 0.00089 -0.02382 5.31128 R18 5.52258 -0.00150 -0.03323 -0.01828 -0.05159 5.47100 R19 2.02980 0.00019 -0.00052 -0.00003 -0.00056 2.02924 R20 2.03008 -0.00010 -0.00100 -0.00022 -0.00136 2.02871 R21 5.28355 -0.00148 -0.01063 0.00384 -0.00683 5.27672 R22 4.21472 -0.00126 0.00003 0.00000 0.00001 4.21473 R23 4.91100 -0.00059 0.01013 0.00681 0.01711 4.92811 R24 4.85864 -0.00139 -0.00237 -0.01738 -0.01986 4.83878 R25 4.95860 -0.00067 0.00284 0.00175 0.00458 4.96318 R26 5.37003 -0.00089 -0.00746 -0.00335 -0.01089 5.35914 R27 4.76856 -0.00108 0.00687 -0.00745 -0.00060 4.76796 R28 2.02971 0.00080 -0.00042 0.00007 -0.00040 2.02931 R29 2.03029 0.00039 -0.00084 0.00006 -0.00085 2.02943 R30 2.62211 -0.00004 -0.00276 0.00096 -0.00182 2.62030 R31 2.03608 -0.00038 0.00106 -0.00349 -0.00256 2.03352 R32 2.60601 -0.00131 -0.00548 0.00026 -0.00516 2.60085 R33 2.03051 -0.00012 -0.00099 -0.00010 -0.00122 2.02930 R34 2.02969 0.00026 -0.00083 -0.00020 -0.00107 2.02862 A1 2.00481 -0.00039 -0.00140 -0.00143 -0.00213 2.00268 A2 2.07931 0.00023 0.00059 0.00112 0.00212 2.08144 A3 2.07382 0.00068 0.00657 -0.00090 0.00575 2.07957 A4 1.41887 0.00010 0.00764 -0.00195 0.00557 1.42444 A5 1.09771 0.00043 0.00854 0.00093 0.00934 1.10705 A6 2.09312 -0.00030 -0.00230 0.00041 -0.00165 2.09147 A7 1.50975 -0.00018 0.00521 0.00058 0.00567 1.51543 A8 1.51449 0.00023 0.00607 0.00217 0.00811 1.52260 A9 2.25805 0.00044 0.00674 0.00152 0.00819 2.26624 A10 2.35642 0.00023 0.00345 -0.00084 0.00247 2.35889 A11 2.17711 0.00047 -0.00921 -0.00104 -0.01023 2.16688 A12 1.62719 0.00034 -0.00476 0.00013 -0.00465 1.62254 A13 0.71135 -0.00004 -0.00339 -0.00365 -0.00702 0.70432 A14 0.72137 0.00032 -0.00126 -0.00002 -0.00123 0.72014 A15 0.81501 0.00063 0.00064 0.00118 0.00189 0.81690 A16 1.09309 0.00045 -0.00355 -0.00147 -0.00494 1.08815 A17 0.81850 0.00021 0.00017 -0.00112 -0.00092 0.81758 A18 0.84335 0.00000 -0.00268 -0.00304 -0.00572 0.83763 A19 2.05701 0.00016 0.00215 0.00096 0.00304 2.06004 A20 2.12658 -0.00042 0.00167 0.00000 0.00133 2.12792 A21 1.68057 -0.00044 0.00711 0.00020 0.00731 1.68788 A22 1.86329 -0.00017 0.00853 0.00128 0.00987 1.87316 A23 2.06230 0.00020 0.00361 -0.00052 0.00295 2.06525 A24 1.89154 0.00020 0.00774 0.00275 0.01045 1.90199 A25 1.51565 -0.00008 0.00653 0.00197 0.00835 1.52400 A26 2.12683 0.00020 0.01022 0.00166 0.01187 2.13870 A27 1.90608 0.00018 0.00713 0.00123 0.00831 1.91439 A28 1.53170 0.00002 0.00525 0.00034 0.00548 1.53718 A29 1.70014 -0.00012 0.00812 -0.00088 0.00722 1.70736 A30 1.87125 0.00029 0.01023 0.00132 0.01163 1.88288 A31 0.88974 -0.00004 0.00229 -0.00022 0.00208 0.89182 A32 0.98613 0.00022 0.00268 0.00119 0.00394 0.99007 A33 0.74178 0.00044 0.00302 0.00117 0.00429 0.74607 A34 0.98198 0.00030 0.00226 0.00177 0.00408 0.98606 A35 0.90582 0.00041 0.00138 0.00268 0.00416 0.90997 A36 0.74030 0.00014 0.00335 0.00084 0.00430 0.74460 A37 2.09698 -0.00030 -0.00039 0.00160 0.00124 2.09822 A38 2.08641 0.00075 0.00212 0.00163 0.00393 2.09033 A39 2.17072 0.00008 -0.01236 0.00018 -0.01217 2.15855 A40 2.01278 -0.00060 0.00034 -0.00239 -0.00188 2.01091 A41 2.23784 0.00008 0.00220 0.00063 0.00282 2.24066 A42 1.51750 0.00021 0.00150 -0.00126 0.00018 1.51768 A43 1.48353 -0.00009 0.00299 0.00145 0.00439 1.48792 A44 1.38274 -0.00015 0.00640 -0.00185 0.00448 1.38722 A45 2.04479 0.00018 0.00446 -0.00196 0.00255 2.04735 A46 0.80888 -0.00018 -0.00119 -0.00013 -0.00126 0.80762 A47 0.81097 0.00022 0.00015 0.00083 0.00106 0.81203 A48 0.71762 0.00005 -0.00115 0.00034 -0.00076 0.71686 A49 0.72188 0.00031 -0.00208 -0.00052 -0.00252 0.71936 A50 0.81722 0.00035 0.00048 0.00062 0.00121 0.81843 A51 2.13485 0.00016 -0.00272 -0.00808 -0.01072 2.12413 A52 1.47002 0.00026 0.00738 0.00364 0.01089 1.48091 A53 0.80999 0.00030 -0.00017 -0.00008 -0.00020 0.80979 A54 1.47390 -0.00039 -0.00030 -0.00816 -0.00854 1.46537 A55 1.48905 0.00039 0.00638 0.00368 0.01000 1.49905 A56 2.14555 0.00075 -0.00638 0.00265 -0.00365 2.14190 A57 2.21945 0.00065 0.00799 0.00435 0.01234 2.23180 A58 2.01219 -0.00077 -0.00162 -0.00243 -0.00370 2.00849 A59 2.07461 0.00072 -0.00031 0.00304 0.00285 2.07746 A60 2.09426 -0.00046 0.00109 -0.00031 0.00122 2.09548 A61 0.89856 -0.00010 0.00102 -0.00112 -0.00014 0.89842 A62 1.00455 0.00012 0.00052 -0.00026 0.00026 1.00480 A63 1.72221 -0.00024 0.00254 -0.00233 0.00011 1.72232 A64 0.75310 0.00010 0.00175 -0.00048 0.00134 0.75444 A65 1.00283 -0.00003 -0.00045 -0.00059 -0.00102 1.00181 A66 0.93087 0.00014 -0.00120 0.00049 -0.00070 0.93017 A67 1.44041 0.00059 0.02070 0.00721 0.02773 1.46815 A68 1.90935 -0.00010 0.00267 -0.00192 0.00074 1.91010 A69 0.74960 0.00009 0.00247 -0.00023 0.00227 0.75187 A70 2.04425 0.00080 0.02504 0.00796 0.03299 2.07724 A71 1.70233 -0.00067 0.00479 -0.00291 0.00182 1.70415 A72 1.83447 0.00077 0.01874 0.00817 0.02688 1.86135 A73 1.89884 -0.00049 0.00442 -0.00258 0.00185 1.90069 A74 1.45144 0.00071 0.01863 0.00818 0.02639 1.47783 A75 2.05596 0.00007 0.00497 -0.00090 0.00371 2.05968 A76 2.13194 -0.00053 -0.00013 -0.00129 -0.00152 2.13042 A77 2.04873 0.00048 0.00496 0.00328 0.00796 2.05669 A78 0.80107 -0.00003 0.00131 -0.00010 0.00122 0.80228 A79 0.81039 0.00021 0.00188 0.00043 0.00235 0.81274 A80 2.20173 0.00031 0.00938 0.00371 0.01301 2.21473 A81 0.71977 0.00001 -0.00091 -0.00028 -0.00117 0.71860 A82 2.13990 0.00030 -0.00399 0.00163 -0.00237 2.13752 A83 1.49450 0.00030 0.00514 0.00118 0.00629 1.50079 A84 1.43626 -0.00043 0.00049 -0.00753 -0.00710 1.42917 A85 1.44911 0.00009 0.00824 0.00483 0.01297 1.46208 A86 2.10602 -0.00021 -0.00187 -0.00895 -0.01077 2.09525 A87 2.09486 -0.00039 -0.00152 0.00279 0.00176 2.09662 A88 2.08982 0.00075 0.00047 0.00032 0.00097 2.09079 A89 2.01331 -0.00052 -0.00066 -0.00147 -0.00170 2.01161 D1 2.92282 -0.00059 -0.01500 -0.00022 -0.01540 2.90742 D2 -0.51426 -0.00076 0.01373 0.00137 0.01498 -0.49928 D3 -1.34212 -0.00059 -0.00111 0.00173 0.00045 -1.34167 D4 -1.67635 -0.00060 -0.00315 0.00125 -0.00209 -1.67844 D5 0.28373 0.00051 -0.01121 -0.00006 -0.01114 0.27259 D6 3.12984 0.00035 0.01751 0.00154 0.01924 -3.13411 D7 2.30198 0.00052 0.00268 0.00190 0.00470 2.30668 D8 1.96775 0.00051 0.00064 0.00141 0.00216 1.96991 D9 -1.61296 0.00005 -0.01023 -0.00277 -0.01301 -1.62597 D10 1.23314 -0.00011 0.01850 -0.00117 0.01738 1.25052 D11 0.40528 0.00005 0.00366 -0.00081 0.00284 0.40812 D12 0.07106 0.00004 0.00162 -0.00130 0.00030 0.07136 D13 -2.30281 0.00006 -0.00846 0.00067 -0.00781 -2.31062 D14 0.54329 -0.00010 0.02027 0.00226 0.02257 0.56587 D15 -0.28457 0.00006 0.00543 0.00262 0.00804 -0.27653 D16 -0.61879 0.00005 0.00339 0.00214 0.00550 -0.61330 D17 -2.56263 -0.00002 0.00127 -0.00075 0.00045 -2.56218 D18 -3.01661 -0.00002 0.00085 -0.00068 0.00007 -3.01654 D19 -2.15209 0.00016 0.00606 -0.00105 0.00503 -2.14706 D20 -2.07183 -0.00005 -0.00077 0.00021 -0.00052 -2.07235 D21 -2.52581 -0.00005 -0.00118 0.00029 -0.00090 -2.52671 D22 -1.66129 0.00013 0.00403 -0.00009 0.00406 -1.65723 D23 -3.08261 -0.00009 0.00147 0.00026 0.00177 -3.08084 D24 2.74660 -0.00010 0.00105 0.00034 0.00139 2.74799 D25 -2.67207 0.00009 0.00627 -0.00004 0.00635 -2.66572 D26 -2.03495 -0.00003 0.00170 0.00033 0.00215 -2.03279 D27 -3.09311 0.00006 -0.01231 -0.00236 -0.01475 -3.10786 D28 0.50468 0.00058 -0.01875 -0.00380 -0.02251 0.48217 D29 -1.19379 0.00016 -0.02105 -0.00261 -0.02359 -1.21738 D30 -0.24786 -0.00011 0.01623 -0.00052 0.01573 -0.23213 D31 -2.93326 0.00041 0.00979 -0.00196 0.00798 -2.92528 D32 1.65146 -0.00001 0.00748 -0.00077 0.00690 1.65836 D33 -2.26341 -0.00035 0.00021 -0.00304 -0.00289 -2.26630 D34 1.33437 0.00017 -0.00623 -0.00448 -0.01064 1.32373 D35 -0.36409 -0.00025 -0.00853 -0.00329 -0.01172 -0.37581 D36 -1.91923 -0.00025 0.00142 -0.00343 -0.00206 -1.92129 D37 1.67855 0.00027 -0.00502 -0.00486 -0.00981 1.66874 D38 -0.01991 -0.00015 -0.00733 -0.00368 -0.01089 -0.03081 D39 2.46909 -0.00005 -0.00552 -0.00079 -0.00628 2.46281 D40 1.45430 -0.00016 -0.00227 0.00026 -0.00202 1.45228 D41 1.98358 0.00004 -0.00664 -0.00127 -0.00783 1.97575 D42 -1.66726 0.00020 0.00533 -0.00077 0.00459 -1.66267 D43 -2.68205 0.00008 0.00858 0.00028 0.00884 -2.67321 D44 -2.15277 0.00028 0.00421 -0.00125 0.00303 -2.14973 D45 -2.06531 0.00004 -0.00160 -0.00133 -0.00300 -2.06831 D46 -3.08010 -0.00008 0.00165 -0.00028 0.00126 -3.07884 D47 -2.55082 0.00012 -0.00273 -0.00180 -0.00455 -2.55537 D48 -2.51593 -0.00005 -0.00322 -0.00186 -0.00511 -2.52105 D49 2.75246 -0.00017 0.00003 -0.00081 -0.00086 2.75160 D50 -3.00144 0.00004 -0.00434 -0.00234 -0.00667 -3.00811 D51 -0.90796 -0.00020 -0.00034 -0.00494 -0.00534 -0.91330 D52 2.41938 0.00002 0.00233 0.00028 0.00260 2.42198 D53 -2.42888 0.00009 -0.00379 0.00179 -0.00196 -2.43084 D54 3.12665 -0.00010 0.00140 -0.00045 0.00088 3.12753 D55 1.73405 -0.00026 0.00289 -0.00373 -0.00085 1.73320 D56 -3.11421 -0.00019 -0.00323 -0.00221 -0.00541 -3.11962 D57 2.44132 -0.00038 0.00196 -0.00445 -0.00257 2.43875 D58 -3.13866 -0.00008 -0.00067 -0.00090 -0.00156 -3.14021 D59 -1.70373 -0.00002 -0.00679 0.00061 -0.00611 -1.70985 D60 -2.43139 -0.00020 -0.00160 -0.00163 -0.00327 -2.43466 D61 2.69751 0.00004 -0.00851 -0.00104 -0.00954 2.68798 D62 1.67749 0.00013 -0.00542 -0.00044 -0.00587 1.67162 D63 2.12299 0.00008 -0.00106 0.00630 0.00527 2.12826 D64 -1.44891 0.00008 -0.00002 0.00056 0.00048 -1.44843 D65 -2.46894 0.00017 0.00307 0.00116 0.00415 -2.46478 D66 -2.02344 0.00011 0.00743 0.00789 0.01529 -2.00815 D67 3.11559 -0.00003 -0.00530 -0.00203 -0.00731 3.10828 D68 2.09557 0.00006 -0.00221 -0.00144 -0.00364 2.09192 D69 2.54106 0.00001 0.00215 0.00530 0.00750 2.54856 D70 -2.71199 0.00016 -0.00426 -0.00209 -0.00630 -2.71829 D71 2.55118 0.00025 -0.00117 -0.00149 -0.00263 2.54855 D72 2.99668 0.00020 0.00319 0.00525 0.00851 3.00518 D73 2.55404 0.00001 -0.00065 0.00355 0.00293 2.55697 D74 3.01205 0.00010 -0.00016 0.00301 0.00292 3.01497 D75 2.12328 0.00019 -0.00147 0.00523 0.00374 2.12701 D76 -2.03878 0.00025 0.01183 0.00572 0.01754 -2.02124 D77 3.11819 -0.00010 -0.00600 -0.00291 -0.00891 3.10927 D78 -2.70699 0.00000 -0.00552 -0.00345 -0.00892 -2.71591 D79 2.68742 0.00009 -0.00683 -0.00123 -0.00811 2.67932 D80 -1.47463 0.00015 0.00647 -0.00074 0.00569 -1.46894 D81 2.10576 -0.00015 -0.00485 -0.00303 -0.00788 2.09788 D82 2.56377 -0.00005 -0.00436 -0.00358 -0.00789 2.55588 D83 1.67500 0.00004 -0.00567 -0.00135 -0.00707 1.66792 D84 -2.48706 0.00009 0.00763 -0.00087 0.00673 -2.48033 D85 -2.00328 0.00025 -0.00213 -0.00264 -0.00466 -2.00794 D86 -0.96794 -0.00015 0.00388 -0.00090 0.00300 -0.96494 D87 0.42289 0.00003 -0.00101 -0.00125 -0.00218 0.42071 D88 0.08442 0.00012 -0.00198 -0.00082 -0.00281 0.08161 D89 -1.52362 -0.00049 -0.02797 -0.00880 -0.03663 -1.56025 D90 1.28625 -0.00033 0.00650 -0.00444 0.00214 1.28839 D91 -1.37530 -0.00054 0.00440 0.00578 0.01002 -1.36528 D92 -1.71377 -0.00045 0.00342 0.00621 0.00939 -1.70438 D93 2.96137 -0.00106 -0.02257 -0.00177 -0.02443 2.93694 D94 -0.51194 -0.00090 0.01191 0.00259 0.01434 -0.49760 D95 2.25827 0.00080 0.00439 0.00577 0.01020 2.26847 D96 1.91979 0.00088 0.00341 0.00619 0.00957 1.92937 D97 0.31175 0.00027 -0.02257 -0.00179 -0.02424 0.28751 D98 3.12162 0.00043 0.01190 0.00257 0.01453 3.13615 D99 -0.38311 -0.00027 -0.00567 -0.00125 -0.00699 -0.39010 D100 -2.22234 -0.00061 -0.00895 -0.00648 -0.01552 -2.23786 D101 1.37078 -0.00008 -0.00751 -0.01024 -0.01767 1.35310 D102 -0.03492 -0.00027 -0.00546 -0.00227 -0.00778 -0.04270 D103 -1.87416 -0.00061 -0.00875 -0.00750 -0.01631 -1.89047 D104 1.71896 -0.00009 -0.00731 -0.01126 -0.01846 1.70050 D105 -1.24814 0.00046 -0.01211 0.00287 -0.00934 -1.25747 D106 -3.08737 0.00012 -0.01539 -0.00237 -0.01787 -3.10524 D107 0.50575 0.00065 -0.01395 -0.00612 -0.02002 0.48573 D108 1.56303 0.00054 0.02200 0.00646 0.02861 1.59165 D109 -0.27620 0.00020 0.01872 0.00123 0.02008 -0.25612 D110 -2.96627 0.00073 0.02016 -0.00253 0.01793 -2.94834 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.043926 0.001800 NO RMS Displacement 0.004990 0.001200 NO Predicted change in Energy=-1.414956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439694 0.163830 -0.093877 2 1 0 -0.409752 0.193346 0.979522 3 1 0 0.457102 0.502896 -0.578168 4 6 0 -1.661352 0.282131 -0.741909 5 1 0 -1.655675 0.470881 -1.801044 6 6 0 -2.837814 -0.130148 -0.158166 7 1 0 -3.763860 -0.054347 -0.696492 8 1 0 -2.929520 -0.133555 0.911454 9 6 0 -0.153387 -2.011468 -0.219673 10 1 0 -0.072537 -2.066172 -1.289092 11 1 0 0.777406 -2.081767 0.311371 12 6 0 -1.331961 -2.417405 0.387652 13 1 0 -1.333506 -2.539648 1.456779 14 6 0 -2.548042 -2.339586 -0.252128 15 1 0 -3.445919 -2.631468 0.259526 16 1 0 -2.591907 -2.397036 -1.323193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.074126 1.809324 0.000000 4 C 1.387944 2.130190 2.136210 0.000000 5 H 2.118327 3.059558 2.441368 1.075837 0.000000 6 C 2.416927 2.700828 3.381363 1.376515 2.111335 7 H 3.385384 3.757715 4.259230 2.129747 2.437282 8 H 2.701548 2.541796 3.754098 2.124772 3.057069 9 C 2.197662 2.522895 2.612134 2.794152 3.304490 10 H 2.556610 3.219588 2.717728 2.887606 3.033984 11 H 2.586168 2.651775 2.752155 3.555974 4.110740 12 C 2.773226 2.831396 3.558330 2.944809 3.638320 13 H 3.242256 2.924099 4.074845 3.592234 4.447526 14 C 3.276777 3.536240 4.149325 2.810606 3.330793 15 H 4.120191 4.209072 5.075387 3.560423 4.132251 16 H 3.563885 4.095654 4.273304 2.895127 3.054475 6 7 8 9 10 6 C 0.000000 7 H 1.073826 0.000000 8 H 1.073550 1.813254 0.000000 9 C 3.278612 4.134392 3.537360 0.000000 10 H 3.560048 4.245525 4.091426 1.073865 0.000000 11 H 4.135106 5.074379 4.230476 1.073930 1.812217 12 C 2.792321 3.559992 2.835936 1.386602 2.126260 13 H 3.267519 4.088999 2.938353 2.117109 3.058437 14 C 2.230339 2.626402 2.523098 2.417248 2.697809 15 H 2.607846 2.767058 2.632726 3.384494 3.754662 16 H 2.560574 2.693403 3.198590 2.704219 2.541232 11 12 13 14 15 11 H 0.000000 12 C 2.137265 0.000000 13 H 2.444907 1.076095 0.000000 14 C 3.382692 1.376309 2.106059 0.000000 15 H 4.259265 2.128629 2.429842 1.073857 0.000000 16 H 3.758120 2.124822 3.054858 1.073501 1.813642 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 -1.063904 -1.208424 -0.255052 2 1 0 -0.897339 -1.263500 -1.314852 3 1 0 -1.370767 -2.131533 0.200417 4 6 0 -1.445782 0.000562 0.309669 5 1 0 -1.818471 -0.008108 1.318853 6 6 0 -1.084184 1.208387 -0.242781 7 1 0 -1.368525 2.127564 0.234048 8 1 0 -0.901159 1.278240 -1.298305 9 6 0 1.072393 -1.209262 0.260652 10 1 0 0.944791 -1.260863 1.325660 11 1 0 1.350648 -2.133709 -0.209772 12 6 0 1.431750 -0.000636 -0.316193 13 1 0 1.741812 -0.004839 -1.346642 14 6 0 1.091552 1.207875 0.247714 15 1 0 1.357108 2.125423 -0.242955 16 1 0 0.950954 1.280310 1.309500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532711 3.6387901 2.3216573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3653037081 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614456161 A.U. after 11 cycles Convg = 0.4778D-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 0.001032334 -0.014616232 -0.001217639 2 1 0.000255189 -0.000632383 -0.000653710 3 1 0.000276631 -0.000659739 -0.000398344 4 6 -0.000138378 -0.000902102 0.000190104 5 1 -0.000011997 -0.000348518 -0.000083847 6 6 0.002234975 -0.006691552 -0.000666431 7 1 -0.000218388 -0.000314431 -0.000056337 8 1 -0.000211643 -0.000761372 -0.000696885 9 6 -0.002868237 0.015477731 0.001378757 10 1 0.000475098 0.001756305 0.000199174 11 1 0.000045110 -0.000391382 0.000116759 12 6 -0.001400185 0.000588723 0.000702674 13 1 0.000614493 -0.001007171 -0.000016783 14 6 0.000620288 0.006579448 0.001016982 15 1 -0.000204084 0.000001105 -0.000108836 16 1 -0.000501205 0.001921570 0.000294363 ------------------------------------------------------------------- Cartesian Forces: Max 0.015477731 RMS 0.003465337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003170669 RMS 0.000534994 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.04D-04 DEPred=-1.41D-04 R= 2.15D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 2.4000D+00 5.0296D-01 Trust test= 2.15D+00 RLast= 1.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00746 0.01352 0.01890 0.02037 0.02653 Eigenvalues --- 0.02868 0.03510 0.03928 0.04019 0.04237 Eigenvalues --- 0.04321 0.04612 0.04845 0.05246 0.05360 Eigenvalues --- 0.05630 0.05951 0.06099 0.06431 0.06717 Eigenvalues --- 0.07445 0.07663 0.09376 0.09669 0.09998 Eigenvalues --- 0.10745 0.24602 0.25448 0.26092 0.26369 Eigenvalues --- 0.26782 0.27746 0.28631 0.29166 0.30366 Eigenvalues --- 0.32137 0.32333 0.33577 0.36437 0.36994 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.15499325D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74075 -2.69991 2.46575 -1.50660 Iteration 1 RMS(Cart)= 0.00565150 RMS(Int)= 0.00016570 Iteration 2 RMS(Cart)= 0.00003421 RMS(Int)= 0.00015965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015965 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02998 0.00040 -0.00196 0.00029 -0.00156 2.02843 R2 2.02980 0.00097 -0.00087 0.00127 0.00054 2.03035 R3 2.62283 0.00048 -0.00070 -0.00042 -0.00129 2.62154 R4 4.15298 -0.00317 -0.00007 0.00000 -0.00008 4.15289 R5 4.83129 -0.00226 -0.02668 -0.00807 -0.03462 4.79668 R6 4.88715 -0.00174 0.01408 0.00410 0.01796 4.90511 R7 5.24064 -0.00123 0.00576 0.00479 0.01065 5.25129 R8 6.12698 -0.00036 0.03151 0.01577 0.04678 6.17375 R9 4.76758 -0.00204 -0.00649 -0.00157 -0.00803 4.75955 R10 5.35056 -0.00056 0.00287 0.00421 0.00726 5.35783 R11 4.93622 -0.00204 0.00735 -0.00073 0.00651 4.94273 R12 2.03304 0.00002 -0.00112 0.00107 -0.00004 2.03299 R13 2.60124 0.00004 -0.00451 0.00118 -0.00348 2.59775 R14 5.28018 -0.00177 -0.00748 0.00088 -0.00668 5.27350 R15 5.45678 -0.00107 -0.03038 -0.00596 -0.03620 5.42059 R16 5.56488 -0.00034 -0.00263 0.00390 0.00117 5.56606 R17 5.31128 -0.00099 -0.00937 0.00004 -0.00923 5.30204 R18 5.47100 -0.00102 -0.04645 -0.00985 -0.05623 5.41477 R19 2.02924 0.00047 -0.00026 0.00055 0.00036 2.02960 R20 2.02871 0.00009 -0.00130 -0.00044 -0.00161 2.02711 R21 5.27672 -0.00089 0.00058 0.00322 0.00377 5.28049 R22 4.21473 -0.00141 -0.00002 0.00000 -0.00005 4.21468 R23 4.92811 -0.00071 0.01283 0.00184 0.01442 4.94253 R24 4.83878 -0.00137 -0.03207 -0.00927 -0.04133 4.79746 R25 4.96318 -0.00081 0.00292 -0.00043 0.00245 4.96563 R26 5.35914 -0.00055 -0.01170 0.00036 -0.01119 5.34795 R27 4.76796 -0.00106 -0.01198 -0.00231 -0.01417 4.75379 R28 2.02931 0.00077 -0.00026 -0.00091 -0.00092 2.02840 R29 2.02943 0.00078 -0.00038 0.00074 0.00051 2.02994 R30 2.62030 0.00059 0.00001 0.00037 0.00040 2.62070 R31 2.03352 0.00017 -0.00569 0.00526 -0.00009 2.03344 R32 2.60085 -0.00015 -0.00261 -0.00146 -0.00410 2.59675 R33 2.02930 0.00037 -0.00089 0.00101 0.00033 2.02962 R34 2.02862 0.00036 -0.00100 -0.00062 -0.00132 2.02730 A1 2.00268 -0.00019 -0.00199 0.00195 -0.00080 2.00188 A2 2.08144 -0.00002 0.00376 -0.00115 0.00211 2.08354 A3 2.07957 0.00071 -0.00003 -0.00017 -0.00033 2.07924 A4 1.42444 0.00010 -0.00202 -0.00113 -0.00299 1.42144 A5 1.10705 0.00024 0.00321 0.00034 0.00375 1.11079 A6 2.09147 -0.00022 0.00071 -0.00019 0.00024 2.09171 A7 1.51543 -0.00020 0.00094 -0.00172 -0.00062 1.51480 A8 1.52260 0.00006 0.00418 0.00036 0.00470 1.52730 A9 2.26624 0.00040 0.00363 -0.00152 0.00218 2.26842 A10 2.35889 0.00026 -0.00143 -0.00139 -0.00260 2.35629 A11 2.16688 0.00064 -0.00524 0.00017 -0.00512 2.16176 A12 1.62254 0.00030 -0.00164 -0.00013 -0.00188 1.62066 A13 0.70432 0.00013 -0.00681 -0.00161 -0.00843 0.69590 A14 0.72014 0.00049 -0.00033 0.00070 0.00027 0.72041 A15 0.81690 0.00062 0.00290 -0.00021 0.00256 0.81946 A16 1.08815 0.00056 -0.00279 -0.00088 -0.00380 1.08435 A17 0.81758 0.00039 -0.00152 -0.00090 -0.00247 0.81511 A18 0.83763 0.00019 -0.00568 -0.00191 -0.00753 0.83010 A19 2.06004 0.00008 0.00223 -0.00118 0.00110 2.06114 A20 2.12792 -0.00032 -0.00003 0.00054 0.00086 2.12878 A21 1.68788 -0.00036 0.00314 0.00001 0.00315 1.69103 A22 1.87316 -0.00020 0.00592 0.00051 0.00634 1.87951 A23 2.06525 0.00011 0.00017 0.00050 0.00085 2.06610 A24 1.90199 0.00009 0.00649 0.00006 0.00659 1.90857 A25 1.52400 -0.00016 0.00444 -0.00009 0.00454 1.52854 A26 2.13870 0.00010 0.00578 -0.00067 0.00508 2.14378 A27 1.91439 0.00006 0.00373 0.00003 0.00378 1.91817 A28 1.53718 -0.00008 0.00130 -0.00037 0.00109 1.53827 A29 1.70736 -0.00005 0.00182 -0.00035 0.00145 1.70881 A30 1.88288 0.00022 0.00700 0.00030 0.00720 1.89008 A31 0.89182 0.00023 0.00041 -0.00023 0.00015 0.89196 A32 0.99007 0.00041 0.00326 0.00073 0.00391 0.99398 A33 0.74607 0.00040 0.00380 -0.00013 0.00354 0.74961 A34 0.98606 0.00043 0.00430 0.00027 0.00451 0.99057 A35 0.90997 0.00049 0.00576 0.00108 0.00681 0.91678 A36 0.74460 0.00022 0.00318 0.00009 0.00309 0.74769 A37 2.09822 -0.00020 0.00288 -0.00020 0.00260 2.10082 A38 2.09033 0.00035 0.00509 -0.00064 0.00421 2.09454 A39 2.15855 0.00024 -0.00453 -0.00033 -0.00493 2.15361 A40 2.01091 -0.00030 -0.00427 0.00169 -0.00281 2.00809 A41 2.24066 0.00018 0.00126 -0.00126 -0.00002 2.24064 A42 1.51768 0.00006 -0.00248 -0.00032 -0.00265 1.51503 A43 1.48792 -0.00010 0.00280 -0.00086 0.00206 1.48998 A44 1.38722 -0.00007 -0.00216 -0.00069 -0.00273 1.38449 A45 2.04735 0.00028 -0.00249 -0.00012 -0.00267 2.04468 A46 0.80762 0.00012 -0.00035 -0.00072 -0.00118 0.80644 A47 0.81203 0.00032 0.00182 -0.00005 0.00167 0.81370 A48 0.71686 0.00022 0.00049 0.00090 0.00129 0.71815 A49 0.71936 0.00052 -0.00125 0.00093 -0.00041 0.71895 A50 0.81843 0.00048 0.00168 -0.00032 0.00124 0.81967 A51 2.12413 0.00038 -0.01515 -0.00411 -0.01931 2.10482 A52 1.48091 0.00017 0.00743 0.00147 0.00905 1.48996 A53 0.80979 0.00052 0.00012 0.00006 0.00012 0.80991 A54 1.46537 -0.00024 -0.01516 -0.00480 -0.01980 1.44556 A55 1.49905 0.00025 0.00734 0.00278 0.01018 1.50922 A56 2.14190 0.00094 0.00175 0.00261 0.00432 2.14622 A57 2.23180 0.00069 0.00926 0.00189 0.01114 2.24294 A58 2.00849 -0.00044 -0.00462 0.00191 -0.00293 2.00556 A59 2.07746 0.00034 0.00672 -0.00065 0.00585 2.08330 A60 2.09548 -0.00044 0.00072 -0.00133 -0.00128 2.09420 A61 0.89842 0.00021 -0.00155 -0.00045 -0.00196 0.89646 A62 1.00480 0.00032 0.00027 -0.00048 -0.00021 1.00459 A63 1.72232 -0.00011 -0.00273 -0.00171 -0.00435 1.71797 A64 0.75444 0.00021 0.00041 -0.00088 -0.00056 0.75387 A65 1.00181 0.00022 -0.00070 -0.00086 -0.00159 1.00022 A66 0.93017 0.00027 0.00128 -0.00076 0.00051 0.93068 A67 1.46815 0.00029 0.01770 0.00521 0.02314 1.49129 A68 1.91010 -0.00004 -0.00127 -0.00207 -0.00335 1.90674 A69 0.75187 0.00016 0.00108 -0.00035 0.00068 0.75255 A70 2.07724 0.00055 0.02113 0.00454 0.02570 2.10294 A71 1.70415 -0.00054 -0.00270 -0.00111 -0.00379 1.70036 A72 1.86135 0.00051 0.01935 0.00363 0.02304 1.88439 A73 1.90069 -0.00047 -0.00156 -0.00190 -0.00353 1.89717 A74 1.47783 0.00044 0.01867 0.00381 0.02296 1.50080 A75 2.05968 0.00000 -0.00087 0.00037 -0.00014 2.05954 A76 2.13042 -0.00038 -0.00254 0.00019 -0.00232 2.12810 A77 2.05669 0.00030 0.00734 -0.00018 0.00740 2.06409 A78 0.80228 0.00019 0.00047 0.00030 0.00076 0.80304 A79 0.81274 0.00029 0.00189 0.00013 0.00196 0.81470 A80 2.21473 0.00033 0.00818 0.00105 0.00922 2.22396 A81 0.71860 0.00017 -0.00076 0.00061 -0.00019 0.71841 A82 2.13752 0.00038 0.00081 0.00219 0.00298 2.14051 A83 1.50079 0.00013 0.00230 0.00070 0.00312 1.50391 A84 1.42917 -0.00034 -0.01354 -0.00482 -0.01821 1.41095 A85 1.46208 0.00004 0.00937 0.00105 0.01052 1.47260 A86 2.09525 -0.00007 -0.01655 -0.00483 -0.02142 2.07383 A87 2.09662 -0.00024 0.00525 -0.00071 0.00375 2.10037 A88 2.09079 0.00041 0.00181 0.00033 0.00183 2.09262 A89 2.01161 -0.00030 -0.00197 0.00133 -0.00094 2.01066 D1 2.90742 -0.00038 -0.00386 0.00029 -0.00336 2.90406 D2 -0.49928 -0.00091 0.00940 -0.00027 0.00927 -0.49001 D3 -1.34167 -0.00051 0.00364 -0.00014 0.00370 -1.33797 D4 -1.67844 -0.00056 0.00205 -0.00031 0.00205 -1.67639 D5 0.27259 0.00062 -0.00481 -0.00159 -0.00656 0.26603 D6 -3.13411 0.00009 0.00845 -0.00214 0.00607 -3.12804 D7 2.30668 0.00049 0.00269 -0.00201 0.00050 2.30718 D8 1.96991 0.00044 0.00110 -0.00218 -0.00116 1.96876 D9 -1.62597 0.00019 -0.00733 -0.00208 -0.00940 -1.63537 D10 1.25052 -0.00034 0.00593 -0.00264 0.00323 1.25375 D11 0.40812 0.00006 0.00018 -0.00251 -0.00234 0.40578 D12 0.07136 0.00001 -0.00142 -0.00268 -0.00399 0.06736 D13 -2.31062 0.00009 -0.00156 0.00089 -0.00065 -2.31127 D14 0.56587 -0.00044 0.01171 0.00034 0.01198 0.57785 D15 -0.27653 -0.00004 0.00595 0.00047 0.00641 -0.27012 D16 -0.61330 -0.00009 0.00435 0.00030 0.00476 -0.60854 D17 -2.56218 0.00001 -0.00107 0.00107 0.00004 -2.56213 D18 -3.01654 0.00005 -0.00106 0.00116 0.00021 -3.01632 D19 -2.14706 0.00008 0.00087 0.00107 0.00194 -2.14511 D20 -2.07235 0.00003 -0.00014 -0.00076 -0.00100 -2.07335 D21 -2.52671 0.00007 -0.00013 -0.00067 -0.00083 -2.52754 D22 -1.65723 0.00010 0.00180 -0.00077 0.00090 -1.65633 D23 -3.08084 -0.00016 0.00107 -0.00236 -0.00134 -3.08217 D24 2.74799 -0.00012 0.00108 -0.00227 -0.00117 2.74682 D25 -2.66572 -0.00009 0.00301 -0.00236 0.00056 -2.66515 D26 -2.03279 -0.00018 0.00192 0.00008 0.00186 -2.03093 D27 -3.10786 0.00027 -0.00847 0.00130 -0.00701 -3.11487 D28 0.48217 0.00070 -0.01524 -0.00127 -0.01658 0.46559 D29 -1.21738 0.00038 -0.01303 0.00037 -0.01267 -1.23005 D30 -0.23213 -0.00027 0.00521 0.00050 0.00568 -0.22644 D31 -2.92528 0.00017 -0.00156 -0.00207 -0.00388 -2.92917 D32 1.65836 -0.00016 0.00065 -0.00043 0.00002 1.65838 D33 -2.26630 -0.00039 -0.00424 0.00045 -0.00366 -2.26996 D34 1.32373 0.00005 -0.01101 -0.00212 -0.01322 1.31051 D35 -0.37581 -0.00028 -0.00880 -0.00047 -0.00932 -0.38513 D36 -1.92129 -0.00025 -0.00456 0.00024 -0.00433 -1.92562 D37 1.66874 0.00019 -0.01133 -0.00233 -0.01389 1.65484 D38 -0.03081 -0.00013 -0.00912 -0.00068 -0.00999 -0.04080 D39 2.46281 0.00004 -0.00280 -0.00063 -0.00349 2.45932 D40 1.45228 -0.00020 -0.00002 -0.00214 -0.00216 1.45012 D41 1.97575 0.00012 -0.00394 0.00159 -0.00250 1.97325 D42 -1.66267 0.00018 0.00109 -0.00023 0.00084 -1.66183 D43 -2.67321 -0.00007 0.00388 -0.00174 0.00217 -2.67104 D44 -2.14973 0.00025 -0.00004 0.00200 0.00183 -2.14791 D45 -2.06831 0.00010 -0.00287 -0.00069 -0.00353 -2.07184 D46 -3.07884 -0.00014 -0.00009 -0.00220 -0.00220 -3.08104 D47 -2.55537 0.00017 -0.00401 0.00154 -0.00254 -2.55791 D48 -2.52105 0.00008 -0.00440 -0.00077 -0.00504 -2.52609 D49 2.75160 -0.00016 -0.00162 -0.00228 -0.00371 2.74789 D50 -3.00811 0.00016 -0.00554 0.00146 -0.00405 -3.01216 D51 -0.91330 0.00008 -0.00948 -0.00216 -0.01162 -0.92492 D52 2.42198 -0.00002 0.00108 -0.00050 0.00061 2.42259 D53 -2.43084 0.00011 0.00205 -0.00068 0.00138 -2.42946 D54 3.12753 -0.00010 -0.00086 0.00060 -0.00023 3.12731 D55 1.73320 -0.00028 -0.00577 -0.00162 -0.00744 1.72576 D56 -3.11962 -0.00015 -0.00480 -0.00180 -0.00667 -3.12630 D57 2.43875 -0.00035 -0.00771 -0.00052 -0.00828 2.43047 D58 -3.14021 0.00000 -0.00211 0.00030 -0.00174 3.14124 D59 -1.70985 0.00013 -0.00114 0.00012 -0.00096 -1.71081 D60 -2.43466 -0.00007 -0.00405 0.00140 -0.00257 -2.43723 D61 2.68798 0.00013 -0.00524 0.00092 -0.00431 2.68367 D62 1.67162 0.00013 -0.00284 0.00023 -0.00256 1.66907 D63 2.12826 0.00013 0.01036 0.00092 0.01138 2.13964 D64 -1.44843 0.00006 0.00028 -0.00039 -0.00005 -1.44848 D65 -2.46478 0.00006 0.00269 -0.00108 0.00171 -2.46308 D66 -2.00815 0.00006 0.01589 -0.00039 0.01564 -1.99251 D67 3.10828 -0.00006 -0.00539 -0.00039 -0.00582 3.10246 D68 2.09192 -0.00006 -0.00298 -0.00108 -0.00407 2.08786 D69 2.54856 -0.00006 0.01022 -0.00039 0.00987 2.55843 D70 -2.71829 0.00007 -0.00514 -0.00040 -0.00567 -2.72396 D71 2.54855 0.00007 -0.00274 -0.00109 -0.00392 2.54462 D72 3.00518 0.00007 0.01046 -0.00040 0.01001 3.01520 D73 2.55697 -0.00006 0.00596 -0.00091 0.00500 2.56197 D74 3.01497 0.00004 0.00528 -0.00090 0.00427 3.01924 D75 2.12701 0.00020 0.00795 0.00142 0.00939 2.13640 D76 -2.02124 0.00014 0.01304 0.00261 0.01570 -2.00554 D77 3.10927 -0.00007 -0.00725 -0.00030 -0.00758 3.10169 D78 -2.71591 0.00003 -0.00794 -0.00029 -0.00831 -2.72422 D79 2.67932 0.00020 -0.00527 0.00203 -0.00319 2.67612 D80 -1.46894 0.00013 -0.00018 0.00322 0.00312 -1.46582 D81 2.09788 -0.00016 -0.00719 -0.00203 -0.00921 2.08867 D82 2.55588 -0.00007 -0.00787 -0.00202 -0.00993 2.54595 D83 1.66792 0.00010 -0.00520 0.00030 -0.00482 1.66310 D84 -2.48033 0.00004 -0.00011 0.00148 0.00149 -2.47884 D85 -2.00794 0.00012 -0.00487 -0.00048 -0.00545 -2.01339 D86 -0.96494 0.00007 -0.00096 0.00098 0.00002 -0.96492 D87 0.42071 0.00010 -0.00196 -0.00320 -0.00527 0.41544 D88 0.08161 0.00011 -0.00157 -0.00333 -0.00489 0.07672 D89 -1.56025 -0.00016 -0.02325 -0.00697 -0.03033 -1.59059 D90 1.28839 -0.00046 -0.00340 -0.00551 -0.00902 1.27937 D91 -1.36528 -0.00050 0.01227 0.00209 0.01455 -1.35073 D92 -1.70438 -0.00049 0.01266 0.00197 0.01493 -1.68945 D93 2.93694 -0.00076 -0.00902 -0.00167 -0.01052 2.92643 D94 -0.49760 -0.00106 0.01083 -0.00021 0.01079 -0.48681 D95 2.26847 0.00083 0.00996 0.00170 0.01162 2.28009 D96 1.92937 0.00084 0.01035 0.00157 0.01200 1.94137 D97 0.28751 0.00057 -0.01133 -0.00207 -0.01345 0.27406 D98 3.13615 0.00027 0.00852 -0.00061 0.00786 -3.13917 D99 -0.39010 -0.00027 -0.00489 -0.00009 -0.00496 -0.39506 D100 -2.23786 -0.00055 -0.01271 -0.00221 -0.01489 -2.25275 D101 1.35310 -0.00017 -0.02147 -0.00495 -0.02652 1.32658 D102 -0.04270 -0.00016 -0.00657 -0.00038 -0.00697 -0.04967 D103 -1.89047 -0.00044 -0.01439 -0.00249 -0.01690 -1.90736 D104 1.70050 -0.00006 -0.02315 -0.00523 -0.02853 1.67197 D105 -1.25747 0.00063 -0.00150 0.00310 0.00168 -1.25580 D106 -3.10524 0.00035 -0.00932 0.00098 -0.00826 -3.11349 D107 0.48573 0.00073 -0.01808 -0.00176 -0.01989 0.46584 D108 1.59165 0.00028 0.01720 0.00464 0.02183 1.61348 D109 -0.25612 0.00001 0.00938 0.00252 0.01190 -0.24422 D110 -2.94834 0.00039 0.00062 -0.00021 0.00027 -2.94807 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.045261 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-6.859479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439968 0.165577 -0.099655 2 1 0 -0.407670 0.197388 0.972783 3 1 0 0.455958 0.504841 -0.586052 4 6 0 -1.661694 0.276919 -0.747326 5 1 0 -1.658301 0.466423 -1.806312 6 6 0 -2.836537 -0.128513 -0.159881 7 1 0 -3.765099 -0.053124 -0.694295 8 1 0 -2.926934 -0.136901 0.908969 9 6 0 -0.155563 -2.010642 -0.212377 10 1 0 -0.072284 -2.050343 -1.281786 11 1 0 0.775678 -2.089629 0.317205 12 6 0 -1.334344 -2.418783 0.393549 13 1 0 -1.330501 -2.563599 1.459802 14 6 0 -2.546957 -2.338200 -0.247805 15 1 0 -3.447601 -2.637539 0.254965 16 1 0 -2.588601 -2.373391 -1.319220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073396 0.000000 3 H 1.074414 1.808410 0.000000 4 C 1.387259 2.130182 2.135979 0.000000 5 H 2.118377 3.059383 2.441434 1.075813 0.000000 6 C 2.415297 2.699729 3.379835 1.374672 2.110195 7 H 3.384956 3.756892 4.259151 2.129802 2.438259 8 H 2.700707 2.542147 3.753782 2.124945 3.057152 9 C 2.197617 2.518643 2.615578 2.790616 3.306766 10 H 2.538292 3.201228 2.700380 2.868452 3.020710 11 H 2.595673 2.657168 2.765749 3.560134 4.119099 12 C 2.778862 2.835240 3.565441 2.945430 3.642629 13 H 3.267010 2.951585 4.097838 3.612429 4.467212 14 C 3.275706 3.534911 4.149071 2.805719 3.329348 15 H 4.126629 4.218205 5.081302 3.562038 4.133404 16 H 3.542643 4.076597 4.253362 2.865373 3.027748 6 7 8 9 10 6 C 0.000000 7 H 1.074016 0.000000 8 H 1.072699 1.811076 0.000000 9 C 3.276094 4.134353 3.528288 0.000000 10 H 3.548689 4.239211 4.075499 1.073381 0.000000 11 H 4.137835 5.078301 4.227607 1.074200 1.810347 12 C 2.794316 3.562066 2.830015 1.386813 2.129621 13 H 3.289553 4.107297 2.956497 2.117173 3.059876 14 C 2.230315 2.627698 2.515597 2.413983 2.697403 15 H 2.615474 2.771480 2.636665 3.383626 3.754885 16 H 2.538704 2.675504 3.175088 2.697473 2.537244 11 12 13 14 15 11 H 0.000000 12 C 2.136905 0.000000 13 H 2.442573 1.076049 0.000000 14 C 3.379486 1.374140 2.108671 0.000000 15 H 4.259127 2.129064 2.437050 1.074030 0.000000 16 H 3.751903 2.123393 3.056462 1.072801 1.812654 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 -1.067345 -1.206771 -0.255633 2 1 0 -0.896850 -1.264521 -1.313828 3 1 0 -1.379044 -2.128584 0.199854 4 6 0 -1.443669 0.003676 0.308004 5 1 0 -1.823209 -0.002413 1.314626 6 6 0 -1.082693 1.208462 -0.246892 7 1 0 -1.367475 2.130479 0.224588 8 1 0 -0.888554 1.277572 -1.299611 9 6 0 1.068995 -1.209470 0.259698 10 1 0 0.920791 -1.265388 1.321327 11 1 0 1.356720 -2.133587 -0.206269 12 6 0 1.435539 -0.000808 -0.313041 13 1 0 1.773711 -0.007730 -1.334547 14 6 0 1.091487 1.204390 0.250328 15 1 0 1.366689 2.125469 -0.228649 16 1 0 0.923342 1.271819 1.307723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624389 3.6383008 2.3222868 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4645195131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614627715 A.U. after 11 cycles Convg = 0.9299D-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 0.002241366 -0.015531242 -0.000764994 2 1 0.000014942 -0.000186651 -0.000120981 3 1 0.000116009 -0.000887035 -0.000391569 4 6 -0.000290782 0.000860052 0.000114795 5 1 0.000040391 -0.000571837 -0.000130548 6 6 0.000716119 -0.007139309 -0.000130901 7 1 0.000053587 -0.000407178 -0.000303699 8 1 0.000065414 -0.000085546 -0.000125070 9 6 -0.001720208 0.016601631 0.001123943 10 1 0.000073987 0.000630739 0.000057836 11 1 -0.000078821 -0.000029859 0.000162829 12 6 0.000239565 -0.000693023 0.000220625 13 1 0.000071247 -0.000422718 -0.000093215 14 6 -0.001235931 0.006837612 0.000276256 15 1 -0.000041179 0.000257949 0.000059178 16 1 -0.000265708 0.000766415 0.000045517 ------------------------------------------------------------------- Cartesian Forces: Max 0.016601631 RMS 0.003625566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003347107 RMS 0.000541759 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.72D-04 DEPred=-6.86D-05 R= 2.50D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4000D+00 4.7478D-01 Trust test= 2.50D+00 RLast= 1.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00627 0.01322 0.01886 0.02072 0.02643 Eigenvalues --- 0.02818 0.03364 0.03520 0.03927 0.04006 Eigenvalues --- 0.04272 0.04418 0.04762 0.05198 0.05428 Eigenvalues --- 0.05638 0.05985 0.06151 0.06406 0.06657 Eigenvalues --- 0.07291 0.07668 0.09242 0.09589 0.09968 Eigenvalues --- 0.10612 0.24585 0.25459 0.26069 0.26385 Eigenvalues --- 0.26831 0.27714 0.28666 0.29196 0.30276 Eigenvalues --- 0.32113 0.32315 0.33568 0.36507 0.38967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.00181861D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60590 -0.82062 0.15578 0.17789 -0.11895 Iteration 1 RMS(Cart)= 0.00297026 RMS(Int)= 0.00003020 Iteration 2 RMS(Cart)= 0.00000845 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 Iteration 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000626 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 0.00061 -0.00039 -0.00017 -0.00056 2.02786 R2 2.03035 0.00091 0.00048 -0.00056 -0.00008 2.03026 R3 2.62154 0.00107 0.00030 0.00038 0.00065 2.62219 R4 4.15289 -0.00335 -0.00005 0.00000 -0.00001 4.15289 R5 4.79668 -0.00203 -0.01716 -0.00214 -0.01929 4.77739 R6 4.90511 -0.00201 0.00688 -0.00005 0.00684 4.91195 R7 5.25129 -0.00121 0.00870 -0.00002 0.00869 5.25998 R8 6.17375 -0.00053 0.01901 0.00359 0.02262 6.19637 R9 4.75955 -0.00189 -0.00657 -0.00048 -0.00702 4.75252 R10 5.35783 -0.00042 0.00444 0.00137 0.00584 5.36367 R11 4.94273 -0.00230 0.00095 -0.00499 -0.00401 4.93872 R12 2.03299 0.00003 0.00008 0.00003 0.00010 2.03310 R13 2.59775 0.00067 -0.00054 0.00007 -0.00051 2.59724 R14 5.27350 -0.00154 0.00129 0.00050 0.00179 5.27529 R15 5.42059 -0.00080 -0.01262 -0.00111 -0.01372 5.40687 R16 5.56606 -0.00032 0.00831 -0.00126 0.00701 5.57307 R17 5.30204 -0.00072 0.00157 -0.00187 -0.00027 5.30177 R18 5.41477 -0.00059 -0.02022 -0.00387 -0.02410 5.39067 R19 2.02960 0.00046 0.00038 -0.00027 0.00010 2.02970 R20 2.02711 0.00022 -0.00056 -0.00012 -0.00066 2.02645 R21 5.28049 -0.00060 0.00487 0.00089 0.00579 5.28628 R22 4.21468 -0.00148 -0.00003 0.00000 0.00001 4.21469 R23 4.94253 -0.00087 0.00484 -0.00221 0.00261 4.94514 R24 4.79746 -0.00101 -0.02048 -0.00239 -0.02288 4.77458 R25 4.96563 -0.00097 0.00049 -0.00284 -0.00233 4.96330 R26 5.34795 -0.00027 -0.00341 0.00209 -0.00131 5.34664 R27 4.75379 -0.00079 -0.00870 0.00121 -0.00747 4.74632 R28 2.02840 0.00067 -0.00041 -0.00024 -0.00058 2.02782 R29 2.02994 0.00079 0.00056 -0.00056 0.00001 2.02995 R30 2.62070 0.00093 0.00093 0.00004 0.00097 2.62166 R31 2.03344 0.00013 0.00038 -0.00059 -0.00021 2.03323 R32 2.59675 0.00072 -0.00079 0.00065 -0.00015 2.59659 R33 2.02962 0.00033 0.00055 -0.00065 -0.00008 2.02954 R34 2.02730 0.00034 -0.00046 -0.00044 -0.00080 2.02650 A1 2.00188 -0.00004 0.00011 0.00151 0.00154 2.00342 A2 2.08354 -0.00024 0.00063 0.00042 0.00099 2.08454 A3 2.07924 0.00081 -0.00174 -0.00007 -0.00185 2.07739 A4 1.42144 0.00026 -0.00336 -0.00076 -0.00409 1.41735 A5 1.11079 0.00027 -0.00013 0.00126 0.00113 1.11192 A6 2.09171 -0.00019 0.00060 -0.00051 0.00006 2.09177 A7 1.51480 -0.00009 -0.00167 -0.00342 -0.00506 1.50974 A8 1.52730 0.00002 0.00094 -0.00158 -0.00063 1.52667 A9 2.26842 0.00043 -0.00069 -0.00281 -0.00351 2.26490 A10 2.35629 0.00035 -0.00219 -0.00186 -0.00405 2.35224 A11 2.16176 0.00068 -0.00023 -0.00002 -0.00027 2.16149 A12 1.62066 0.00019 0.00021 -0.00088 -0.00066 1.62000 A13 0.69590 0.00021 -0.00348 -0.00068 -0.00416 0.69174 A14 0.72041 0.00055 0.00051 0.00025 0.00073 0.72114 A15 0.81946 0.00054 0.00102 -0.00008 0.00090 0.82036 A16 1.08435 0.00052 -0.00114 -0.00066 -0.00183 1.08252 A17 0.81511 0.00050 -0.00136 -0.00003 -0.00140 0.81371 A18 0.83010 0.00033 -0.00324 -0.00049 -0.00372 0.82639 A19 2.06114 0.00002 -0.00013 -0.00029 -0.00038 2.06076 A20 2.12878 -0.00020 0.00013 0.00039 0.00061 2.12939 A21 1.69103 -0.00023 -0.00020 0.00066 0.00046 1.69149 A22 1.87951 -0.00020 0.00104 0.00111 0.00212 1.88162 A23 2.06610 0.00004 -0.00038 -0.00012 -0.00046 2.06564 A24 1.90857 0.00004 0.00137 -0.00081 0.00056 1.90914 A25 1.52854 -0.00016 0.00068 -0.00084 -0.00011 1.52844 A26 2.14378 0.00006 -0.00006 -0.00143 -0.00150 2.14228 A27 1.91817 -0.00002 0.00015 -0.00131 -0.00115 1.91702 A28 1.53827 -0.00013 -0.00072 -0.00147 -0.00214 1.53613 A29 1.70881 0.00008 -0.00132 0.00086 -0.00045 1.70836 A30 1.89008 0.00017 0.00100 0.00123 0.00220 1.89229 A31 0.89196 0.00045 -0.00051 0.00060 0.00008 0.89205 A32 0.99398 0.00051 0.00132 0.00123 0.00251 0.99649 A33 0.74961 0.00032 0.00093 -0.00003 0.00086 0.75048 A34 0.99057 0.00046 0.00164 0.00064 0.00226 0.99283 A35 0.91678 0.00044 0.00306 0.00134 0.00439 0.92116 A36 0.74769 0.00026 0.00066 0.00054 0.00115 0.74884 A37 2.10082 -0.00017 0.00131 -0.00099 0.00032 2.10114 A38 2.09454 0.00001 0.00136 0.00010 0.00143 2.09597 A39 2.15361 0.00022 0.00056 -0.00082 -0.00026 2.15335 A40 2.00809 0.00000 -0.00124 0.00172 0.00046 2.00855 A41 2.24064 0.00029 -0.00067 -0.00160 -0.00229 2.23835 A42 1.51503 0.00004 -0.00163 -0.00071 -0.00234 1.51270 A43 1.48998 -0.00007 0.00021 -0.00235 -0.00210 1.48788 A44 1.38449 0.00015 -0.00289 0.00034 -0.00254 1.38195 A45 2.04468 0.00042 -0.00235 0.00084 -0.00154 2.04313 A46 0.80644 0.00028 -0.00039 -0.00003 -0.00043 0.80600 A47 0.81370 0.00035 0.00075 0.00027 0.00098 0.81468 A48 0.71815 0.00025 0.00099 0.00030 0.00127 0.71942 A49 0.71895 0.00060 0.00040 0.00070 0.00108 0.72003 A50 0.81967 0.00055 0.00042 0.00012 0.00052 0.82020 A51 2.10482 0.00068 -0.00916 -0.00119 -0.01037 2.09446 A52 1.48996 0.00015 0.00284 -0.00050 0.00236 1.49232 A53 0.80991 0.00063 0.00009 0.00014 0.00022 0.81013 A54 1.44556 0.00010 -0.01002 -0.00206 -0.01206 1.43351 A55 1.50922 0.00018 0.00378 0.00080 0.00457 1.51380 A56 2.14622 0.00094 0.00397 0.00050 0.00444 2.15066 A57 2.24294 0.00072 0.00373 0.00014 0.00387 2.24681 A58 2.00556 -0.00013 -0.00079 0.00101 0.00020 2.00577 A59 2.08330 -0.00011 0.00273 -0.00076 0.00196 2.08527 A60 2.09420 -0.00036 -0.00113 0.00022 -0.00099 2.09321 A61 0.89646 0.00043 -0.00125 0.00010 -0.00113 0.89533 A62 1.00459 0.00043 -0.00031 -0.00003 -0.00034 1.00425 A63 1.71797 0.00004 -0.00294 -0.00017 -0.00307 1.71490 A64 0.75387 0.00028 -0.00083 0.00015 -0.00069 0.75318 A65 1.00022 0.00038 -0.00079 0.00009 -0.00069 0.99952 A66 0.93068 0.00031 0.00040 0.00007 0.00047 0.93115 A67 1.49129 0.00016 0.00694 0.00248 0.00944 1.50073 A68 1.90674 0.00004 -0.00257 -0.00019 -0.00274 1.90400 A69 0.75255 0.00020 -0.00034 -0.00001 -0.00037 0.75218 A70 2.10294 0.00043 0.00700 0.00212 0.00912 2.11205 A71 1.70036 -0.00037 -0.00315 0.00070 -0.00243 1.69792 A72 1.88439 0.00032 0.00712 0.00103 0.00816 1.89255 A73 1.89717 -0.00040 -0.00307 0.00009 -0.00297 1.89420 A74 1.50080 0.00024 0.00719 0.00117 0.00841 1.50921 A75 2.05954 0.00002 -0.00115 0.00029 -0.00072 2.05882 A76 2.12810 -0.00022 -0.00106 0.00132 0.00026 2.12836 A77 2.06409 0.00009 0.00237 -0.00121 0.00127 2.06535 A78 0.80304 0.00030 0.00008 0.00010 0.00018 0.80323 A79 0.81470 0.00030 0.00048 0.00015 0.00062 0.81532 A80 2.22396 0.00038 0.00238 -0.00081 0.00155 2.22551 A81 0.71841 0.00026 0.00020 0.00052 0.00070 0.71912 A82 2.14051 0.00030 0.00269 0.00052 0.00321 2.14372 A83 1.50391 0.00010 0.00043 -0.00034 0.00007 1.50399 A84 1.41095 -0.00005 -0.00946 -0.00207 -0.01150 1.39945 A85 1.47260 0.00008 0.00331 -0.00119 0.00212 1.47472 A86 2.07383 0.00021 -0.01047 -0.00142 -0.01188 2.06195 A87 2.10037 -0.00015 0.00198 -0.00043 0.00148 2.10185 A88 2.09262 0.00006 0.00074 0.00067 0.00136 2.09398 A89 2.01066 -0.00007 -0.00017 0.00062 0.00038 2.01104 D1 2.90406 -0.00040 0.00196 0.00103 0.00302 2.90708 D2 -0.49001 -0.00101 0.00105 0.00089 0.00195 -0.48805 D3 -1.33797 -0.00056 0.00200 -0.00023 0.00178 -1.33619 D4 -1.67639 -0.00066 0.00169 -0.00021 0.00153 -1.67486 D5 0.26603 0.00065 -0.00064 -0.00251 -0.00317 0.26286 D6 -3.12804 0.00004 -0.00155 -0.00265 -0.00424 -3.13228 D7 2.30718 0.00049 -0.00060 -0.00377 -0.00441 2.30276 D8 1.96876 0.00040 -0.00091 -0.00374 -0.00466 1.96410 D9 -1.63537 0.00024 -0.00238 0.00028 -0.00207 -1.63744 D10 1.25375 -0.00037 -0.00329 0.00014 -0.00314 1.25061 D11 0.40578 0.00007 -0.00234 -0.00098 -0.00331 0.40247 D12 0.06736 -0.00002 -0.00265 -0.00095 -0.00355 0.06381 D13 -2.31127 0.00010 0.00182 0.00186 0.00369 -2.30758 D14 0.57785 -0.00051 0.00091 0.00172 0.00262 0.58047 D15 -0.27012 -0.00007 0.00186 0.00060 0.00245 -0.26767 D16 -0.60854 -0.00016 0.00155 0.00062 0.00220 -0.60634 D17 -2.56213 0.00008 -0.00014 0.00204 0.00190 -2.56024 D18 -3.01632 0.00013 0.00006 0.00218 0.00226 -3.01407 D19 -2.14511 0.00009 -0.00041 0.00198 0.00156 -2.14356 D20 -2.07335 0.00011 -0.00039 -0.00119 -0.00161 -2.07496 D21 -2.52754 0.00016 -0.00019 -0.00105 -0.00125 -2.52879 D22 -1.65633 0.00011 -0.00066 -0.00125 -0.00195 -1.65828 D23 -3.08217 -0.00017 -0.00130 -0.00162 -0.00292 -3.08509 D24 2.74682 -0.00012 -0.00110 -0.00148 -0.00256 2.74426 D25 -2.66515 -0.00016 -0.00157 -0.00168 -0.00326 -2.66842 D26 -2.03093 -0.00026 0.00046 0.00189 0.00234 -2.02860 D27 -3.11487 0.00033 -0.00025 0.00167 0.00144 -3.11343 D28 0.46559 0.00076 -0.00356 -0.00093 -0.00449 0.46110 D29 -1.23005 0.00041 -0.00095 -0.00092 -0.00190 -1.23195 D30 -0.22644 -0.00028 -0.00112 0.00150 0.00038 -0.22606 D31 -2.92917 0.00014 -0.00444 -0.00109 -0.00555 -2.93472 D32 1.65838 -0.00021 -0.00183 -0.00108 -0.00296 1.65542 D33 -2.26996 -0.00041 -0.00179 0.00196 0.00020 -2.26976 D34 1.31051 0.00002 -0.00511 -0.00064 -0.00574 1.30477 D35 -0.38513 -0.00033 -0.00250 -0.00063 -0.00314 -0.38827 D36 -1.92562 -0.00021 -0.00244 0.00184 -0.00060 -1.92622 D37 1.65484 0.00022 -0.00576 -0.00075 -0.00653 1.64831 D38 -0.04080 -0.00013 -0.00315 -0.00074 -0.00394 -0.04474 D39 2.45932 0.00006 -0.00046 0.00003 -0.00044 2.45889 D40 1.45012 -0.00021 -0.00078 -0.00086 -0.00162 1.44849 D41 1.97325 0.00012 0.00055 0.00197 0.00252 1.97576 D42 -1.66183 0.00017 -0.00093 0.00001 -0.00096 -1.66279 D43 -2.67104 -0.00010 -0.00125 -0.00088 -0.00215 -2.67319 D44 -2.14791 0.00022 0.00008 0.00195 0.00200 -2.14591 D45 -2.07184 0.00010 -0.00140 -0.00094 -0.00235 -2.07418 D46 -3.08104 -0.00017 -0.00172 -0.00182 -0.00354 -3.08458 D47 -2.55791 0.00016 -0.00039 0.00101 0.00060 -2.55731 D48 -2.52609 0.00014 -0.00174 -0.00060 -0.00230 -2.52839 D49 2.74789 -0.00013 -0.00205 -0.00149 -0.00349 2.74440 D50 -3.01216 0.00020 -0.00073 0.00134 0.00065 -3.01151 D51 -0.92492 0.00043 -0.00576 -0.00079 -0.00654 -0.93146 D52 2.42259 -0.00003 -0.00032 -0.00024 -0.00056 2.42203 D53 -2.42946 0.00005 0.00148 -0.00025 0.00124 -2.42823 D54 3.12731 0.00000 -0.00035 0.00161 0.00126 3.12857 D55 1.72576 -0.00018 -0.00448 -0.00140 -0.00589 1.71987 D56 -3.12630 -0.00009 -0.00268 -0.00140 -0.00409 -3.13039 D57 2.43047 -0.00015 -0.00451 0.00045 -0.00406 2.42641 D58 3.14124 0.00005 -0.00061 0.00046 -0.00014 3.14110 D59 -1.71081 0.00013 0.00119 0.00045 0.00166 -1.70916 D60 -2.43723 0.00008 -0.00065 0.00231 0.00168 -2.43554 D61 2.68367 0.00017 0.00010 0.00062 0.00072 2.68439 D62 1.66907 0.00009 0.00011 -0.00001 0.00012 1.66918 D63 2.13964 0.00009 0.00589 -0.00109 0.00479 2.14443 D64 -1.44848 0.00006 -0.00003 0.00012 0.00009 -1.44838 D65 -2.46308 -0.00001 -0.00003 -0.00050 -0.00051 -2.46359 D66 -1.99251 -0.00001 0.00575 -0.00158 0.00416 -1.98835 D67 3.10246 -0.00011 -0.00158 0.00005 -0.00154 3.10093 D68 2.08786 -0.00018 -0.00158 -0.00058 -0.00215 2.08571 D69 2.55843 -0.00018 0.00420 -0.00166 0.00253 2.56096 D70 -2.72396 0.00000 -0.00177 -0.00018 -0.00198 -2.72594 D71 2.54462 -0.00007 -0.00177 -0.00080 -0.00259 2.54203 D72 3.01520 -0.00007 0.00401 -0.00188 0.00208 3.01728 D73 2.56197 -0.00019 0.00245 -0.00224 0.00021 2.56218 D74 3.01924 -0.00009 0.00198 -0.00239 -0.00043 3.01882 D75 2.13640 0.00012 0.00509 -0.00092 0.00416 2.14056 D76 -2.00554 0.00008 0.00510 0.00011 0.00519 -2.00035 D77 3.10169 -0.00011 -0.00225 0.00034 -0.00190 3.09979 D78 -2.72422 0.00000 -0.00272 0.00019 -0.00253 -2.72675 D79 2.67612 0.00020 0.00039 0.00167 0.00206 2.67818 D80 -1.46582 0.00017 0.00040 0.00269 0.00308 -1.46274 D81 2.08867 -0.00015 -0.00352 0.00003 -0.00347 2.08520 D82 2.54595 -0.00004 -0.00399 -0.00012 -0.00410 2.54184 D83 1.66310 0.00016 -0.00088 0.00135 0.00049 1.66359 D84 -2.47884 0.00013 -0.00086 0.00238 0.00151 -2.47732 D85 -2.01339 -0.00004 -0.00220 0.00073 -0.00149 -2.01488 D86 -0.96492 0.00027 -0.00077 0.00028 -0.00049 -0.96540 D87 0.41544 0.00011 -0.00273 -0.00278 -0.00554 0.40990 D88 0.07672 0.00004 -0.00231 -0.00302 -0.00535 0.07137 D89 -1.59059 -0.00004 -0.00885 -0.00458 -0.01346 -1.60405 D90 1.27937 -0.00047 -0.00669 -0.00309 -0.00980 1.26956 D91 -1.35073 -0.00060 0.00620 0.00030 0.00652 -1.34421 D92 -1.68945 -0.00068 0.00661 0.00007 0.00671 -1.68274 D93 2.92643 -0.00075 0.00008 -0.00150 -0.00140 2.92503 D94 -0.48681 -0.00119 0.00224 -0.00001 0.00226 -0.48455 D95 2.28009 0.00081 0.00483 -0.00104 0.00376 2.28385 D96 1.94137 0.00074 0.00524 -0.00128 0.00395 1.94532 D97 0.27406 0.00066 -0.00130 -0.00284 -0.00416 0.26990 D98 -3.13917 0.00023 0.00086 -0.00135 -0.00050 -3.13967 D99 -0.39506 -0.00025 -0.00101 0.00079 -0.00022 -0.39528 D100 -2.25275 -0.00051 -0.00538 0.00121 -0.00416 -2.25691 D101 1.32658 -0.00007 -0.01157 -0.00120 -0.01277 1.31381 D102 -0.04967 -0.00005 -0.00207 0.00067 -0.00139 -0.05106 D103 -1.90736 -0.00031 -0.00644 0.00110 -0.00533 -1.91269 D104 1.67197 0.00013 -0.01262 -0.00132 -0.01394 1.65803 D105 -1.25580 0.00066 0.00420 0.00135 0.00554 -1.25026 D106 -3.11349 0.00040 -0.00017 0.00177 0.00160 -3.11190 D107 0.46584 0.00084 -0.00635 -0.00064 -0.00702 0.45883 D108 1.61348 0.00021 0.00590 0.00307 0.00891 1.62239 D109 -0.24422 -0.00005 0.00153 0.00349 0.00498 -0.23924 D110 -2.94807 0.00039 -0.00466 0.00108 -0.00364 -2.95171 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.024374 0.001800 NO RMS Displacement 0.002969 0.001200 NO Predicted change in Energy=-2.367747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439747 0.166812 -0.102490 2 1 0 -0.405352 0.198141 0.969599 3 1 0 0.455973 0.502147 -0.591883 4 6 0 -1.662578 0.276830 -0.749038 5 1 0 -1.660093 0.463923 -1.808511 6 6 0 -2.836767 -0.127960 -0.160477 7 1 0 -3.765702 -0.054753 -0.694658 8 1 0 -2.926523 -0.139443 0.908048 9 6 0 -0.155212 -2.009729 -0.208364 10 1 0 -0.070292 -2.040851 -1.277622 11 1 0 0.775249 -2.091452 0.322179 12 6 0 -1.334623 -2.421490 0.395054 13 1 0 -1.329549 -2.575226 1.459940 14 6 0 -2.547072 -2.337730 -0.246031 15 1 0 -3.448718 -2.638244 0.254146 16 1 0 -2.589412 -2.360493 -1.317329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073098 0.000000 3 H 1.074369 1.809013 0.000000 4 C 1.387604 2.130851 2.136288 0.000000 5 H 2.118496 3.059887 2.441184 1.075868 0.000000 6 C 2.415773 2.700962 3.380131 1.374401 2.109717 7 H 3.385518 3.758412 4.259488 2.129797 2.437885 8 H 2.701673 2.544417 3.755358 2.125270 3.057382 9 C 2.197613 2.514927 2.613457 2.791565 3.308185 10 H 2.528084 3.189883 2.685895 2.861192 3.013835 11 H 2.599291 2.656164 2.768430 3.563603 4.123187 12 C 2.783462 2.838330 3.567623 2.949141 3.645166 13 H 3.278980 2.964142 4.107103 3.622805 4.475316 14 C 3.276302 3.534878 4.147625 2.805578 3.328263 15 H 4.129097 4.221260 5.081775 3.562910 4.132453 16 H 3.533294 4.067772 4.242093 2.852622 3.013672 6 7 8 9 10 6 C 0.000000 7 H 1.074071 0.000000 8 H 1.072349 1.811093 0.000000 9 C 3.276292 4.134495 3.524842 0.000000 10 H 3.544087 4.235621 4.068238 1.073076 0.000000 11 H 4.139434 5.079599 4.225718 1.074203 1.810211 12 C 2.797379 3.563574 2.829319 1.387325 2.131025 13 H 3.299480 4.114598 2.964448 2.117095 3.060315 14 C 2.230320 2.626463 2.511643 2.414538 2.699399 15 H 2.616853 2.770402 2.635200 3.384690 3.757254 16 H 2.526598 2.662295 3.162121 2.697807 2.539628 11 12 13 14 15 11 H 0.000000 12 C 2.136772 0.000000 13 H 2.441047 1.075938 0.000000 14 C 3.379546 1.374059 2.109290 0.000000 15 H 4.259755 2.129844 2.439015 1.073989 0.000000 16 H 3.752507 2.123787 3.057219 1.072376 1.812480 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 -1.067413 -1.208011 -0.255701 2 1 0 -0.893348 -1.267648 -1.312906 3 1 0 -1.376385 -2.129294 0.202603 4 6 0 -1.444833 0.003392 0.305996 5 1 0 -1.824943 -0.001766 1.312466 6 6 0 -1.083627 1.207699 -0.249119 7 1 0 -1.368273 2.130143 0.221734 8 1 0 -0.883658 1.276720 -1.300394 9 6 0 1.069136 -1.209275 0.258751 10 1 0 0.909969 -1.268030 1.318329 11 1 0 1.361589 -2.132069 -0.206904 12 6 0 1.439276 0.000805 -0.309908 13 1 0 1.788807 -0.005914 -1.327467 14 6 0 1.089740 1.205165 0.251678 15 1 0 1.366062 2.127649 -0.223843 16 1 0 0.906504 1.271567 1.306194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5630894 3.6358780 2.3201328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4404081317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614669738 A.U. after 11 cycles Convg = 0.3286D-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 0.002083180 -0.016097117 -0.000606513 2 1 -0.000022476 0.000208022 0.000025174 3 1 0.000094739 -0.000698956 -0.000274417 4 6 -0.000037179 0.000702971 0.000276251 5 1 0.000041849 -0.000471694 -0.000093055 6 6 0.000633060 -0.007189276 0.000045663 7 1 0.000098511 -0.000347463 -0.000257954 8 1 0.000060239 0.000287022 0.000084167 9 6 -0.001975298 0.016879790 0.000912745 10 1 0.000047187 0.000015143 -0.000059114 11 1 -0.000037145 0.000073267 0.000119515 12 6 0.000404223 -0.000448172 -0.000217410 13 1 -0.000069189 -0.000356137 -0.000029134 14 6 -0.001196474 0.007210579 0.000103817 15 1 0.000011967 0.000173034 0.000112977 16 1 -0.000137195 0.000058987 -0.000142711 ------------------------------------------------------------------- Cartesian Forces: Max 0.016879790 RMS 0.003711970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003376073 RMS 0.000541656 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.20D-05 DEPred=-2.37D-05 R= 1.77D+00 SS= 1.41D+00 RLast= 7.43D-02 DXNew= 2.4000D+00 2.2292D-01 Trust test= 1.77D+00 RLast= 7.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00610 0.01341 0.01890 0.02029 0.02192 Eigenvalues --- 0.02645 0.02913 0.03498 0.03917 0.04004 Eigenvalues --- 0.04285 0.04367 0.04748 0.05187 0.05461 Eigenvalues --- 0.05640 0.06002 0.06213 0.06274 0.06640 Eigenvalues --- 0.07206 0.07565 0.09181 0.09552 0.09947 Eigenvalues --- 0.10737 0.24571 0.25471 0.26051 0.26409 Eigenvalues --- 0.26895 0.27737 0.28670 0.29167 0.30274 Eigenvalues --- 0.32110 0.32308 0.33576 0.36503 0.37996 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.32774344D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11710 -1.59249 0.62497 -0.14541 -0.00416 Iteration 1 RMS(Cart)= 0.00189319 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02786 0.00062 -0.00016 -0.00006 -0.00021 2.02765 R2 2.03026 0.00090 -0.00045 0.00036 -0.00009 2.03018 R3 2.62219 0.00096 0.00092 -0.00063 0.00031 2.62250 R4 4.15289 -0.00338 0.00003 0.00000 0.00004 4.15292 R5 4.77739 -0.00185 -0.00756 -0.00009 -0.00764 4.76975 R6 4.91195 -0.00205 0.00187 0.00057 0.00245 4.91439 R7 5.25998 -0.00134 0.00400 0.00121 0.00523 5.26521 R8 6.19637 -0.00062 0.00961 0.00417 0.01372 6.21009 R9 4.75252 -0.00176 -0.00294 0.00142 -0.00151 4.75101 R10 5.36367 -0.00039 0.00381 0.00388 0.00768 5.37135 R11 4.93872 -0.00226 -0.00537 -0.00229 -0.00766 4.93106 R12 2.03310 0.00001 0.00005 0.00003 0.00008 2.03317 R13 2.59724 0.00069 0.00028 0.00003 0.00034 2.59758 R14 5.27529 -0.00167 0.00243 -0.00051 0.00193 5.27722 R15 5.40687 -0.00074 -0.00345 0.00082 -0.00264 5.40423 R16 5.57307 -0.00048 0.00375 0.00036 0.00413 5.57720 R17 5.30177 -0.00079 0.00041 -0.00073 -0.00032 5.30146 R18 5.39067 -0.00046 -0.00807 -0.00025 -0.00831 5.38237 R19 2.02970 0.00042 -0.00014 0.00019 0.00005 2.02975 R20 2.02645 0.00025 -0.00017 0.00000 -0.00017 2.02627 R21 5.28628 -0.00070 0.00368 0.00061 0.00429 5.29057 R22 4.21469 -0.00147 0.00004 0.00000 0.00003 4.21472 R23 4.94514 -0.00085 -0.00111 0.00009 -0.00101 4.94413 R24 4.77458 -0.00077 -0.00886 0.00003 -0.00881 4.76577 R25 4.96330 -0.00095 -0.00299 -0.00167 -0.00466 4.95863 R26 5.34664 -0.00023 0.00234 0.00345 0.00579 5.35242 R27 4.74632 -0.00064 -0.00154 0.00253 0.00098 4.74730 R28 2.02782 0.00063 -0.00026 0.00002 -0.00029 2.02753 R29 2.02995 0.00083 -0.00037 0.00042 0.00005 2.03000 R30 2.62166 0.00085 0.00063 -0.00037 0.00027 2.62194 R31 2.03323 0.00024 -0.00058 0.00079 0.00025 2.03348 R32 2.59659 0.00063 0.00103 -0.00065 0.00038 2.59698 R33 2.02954 0.00034 -0.00043 0.00046 0.00003 2.02957 R34 2.02650 0.00035 -0.00042 0.00023 -0.00025 2.02625 A1 2.00342 -0.00006 0.00178 0.00023 0.00199 2.00541 A2 2.08454 -0.00025 0.00038 0.00029 0.00067 2.08521 A3 2.07739 0.00086 -0.00092 0.00073 -0.00019 2.07720 A4 1.41735 0.00033 -0.00217 0.00016 -0.00202 1.41533 A5 1.11192 0.00032 0.00103 0.00167 0.00271 1.11463 A6 2.09177 -0.00021 -0.00034 -0.00015 -0.00051 2.09126 A7 1.50974 -0.00002 -0.00436 -0.00216 -0.00652 1.50322 A8 1.52667 0.00004 -0.00158 -0.00075 -0.00231 1.52436 A9 2.26490 0.00047 -0.00359 -0.00178 -0.00537 2.25953 A10 2.35224 0.00040 -0.00283 -0.00138 -0.00424 2.34800 A11 2.16149 0.00067 0.00052 -0.00005 0.00047 2.16195 A12 1.62000 0.00019 -0.00057 -0.00029 -0.00087 1.61913 A13 0.69174 0.00024 -0.00176 -0.00062 -0.00239 0.68935 A14 0.72114 0.00055 0.00049 -0.00003 0.00047 0.72161 A15 0.82036 0.00050 0.00005 -0.00004 0.00002 0.82038 A16 1.08252 0.00051 -0.00107 -0.00044 -0.00150 1.08101 A17 0.81371 0.00050 -0.00054 -0.00033 -0.00088 0.81283 A18 0.82639 0.00035 -0.00149 -0.00073 -0.00222 0.82417 A19 2.06076 0.00003 -0.00046 -0.00017 -0.00066 2.06010 A20 2.12939 -0.00020 0.00049 0.00010 0.00056 2.12995 A21 1.69149 -0.00023 0.00016 0.00025 0.00041 1.69190 A22 1.88162 -0.00021 0.00087 0.00053 0.00141 1.88304 A23 2.06564 0.00005 -0.00044 -0.00012 -0.00059 2.06506 A24 1.90914 0.00003 -0.00080 -0.00082 -0.00163 1.90751 A25 1.52844 -0.00016 -0.00090 -0.00083 -0.00175 1.52669 A26 2.14228 0.00007 -0.00217 -0.00136 -0.00353 2.13875 A27 1.91702 -0.00001 -0.00172 -0.00117 -0.00290 1.91412 A28 1.53613 -0.00012 -0.00198 -0.00126 -0.00326 1.53288 A29 1.70836 0.00009 -0.00006 0.00003 -0.00004 1.70833 A30 1.89229 0.00015 0.00082 0.00046 0.00128 1.89357 A31 0.89205 0.00043 0.00036 -0.00004 0.00032 0.89237 A32 0.99649 0.00047 0.00155 0.00037 0.00193 0.99842 A33 0.75048 0.00030 -0.00008 -0.00001 -0.00007 0.75041 A34 0.99283 0.00042 0.00100 0.00025 0.00125 0.99408 A35 0.92116 0.00036 0.00227 0.00069 0.00296 0.92412 A36 0.74884 0.00024 0.00047 0.00009 0.00058 0.74942 A37 2.10114 -0.00018 -0.00071 -0.00032 -0.00104 2.10011 A38 2.09597 -0.00003 0.00013 0.00027 0.00041 2.09638 A39 2.15335 0.00018 0.00014 -0.00028 -0.00014 2.15321 A40 2.00855 0.00002 0.00161 0.00008 0.00170 2.01025 A41 2.23835 0.00030 -0.00206 -0.00130 -0.00336 2.23500 A42 1.51270 0.00006 -0.00127 -0.00054 -0.00180 1.51089 A43 1.48788 -0.00002 -0.00260 -0.00149 -0.00411 1.48377 A44 1.38195 0.00022 -0.00073 0.00087 0.00013 1.38208 A45 2.04313 0.00047 0.00002 0.00139 0.00141 2.04455 A46 0.80600 0.00027 -0.00013 -0.00035 -0.00048 0.80552 A47 0.81468 0.00031 0.00044 0.00005 0.00050 0.81518 A48 0.71942 0.00024 0.00066 0.00013 0.00080 0.72022 A49 0.72003 0.00059 0.00098 0.00022 0.00120 0.72123 A50 0.82020 0.00053 0.00017 -0.00009 0.00007 0.82027 A51 2.09446 0.00081 -0.00402 -0.00035 -0.00437 2.09009 A52 1.49232 0.00014 0.00012 -0.00033 -0.00021 1.49211 A53 0.81013 0.00061 0.00015 0.00011 0.00025 0.81039 A54 1.43351 0.00024 -0.00529 -0.00102 -0.00632 1.42718 A55 1.51380 0.00016 0.00190 0.00063 0.00255 1.51635 A56 2.15066 0.00091 0.00234 0.00109 0.00342 2.15408 A57 2.24681 0.00069 0.00102 0.00010 0.00112 2.24793 A58 2.00577 -0.00012 0.00108 -0.00029 0.00077 2.00654 A59 2.08527 -0.00017 -0.00025 0.00060 0.00037 2.08563 A60 2.09321 -0.00035 -0.00031 -0.00071 -0.00101 2.09221 A61 0.89533 0.00043 -0.00035 -0.00025 -0.00060 0.89473 A62 1.00425 0.00042 -0.00027 -0.00035 -0.00062 1.00363 A63 1.71490 0.00007 -0.00136 -0.00055 -0.00191 1.71299 A64 0.75318 0.00028 -0.00032 -0.00033 -0.00065 0.75253 A65 0.99952 0.00036 -0.00020 -0.00038 -0.00059 0.99894 A66 0.93115 0.00028 0.00012 -0.00035 -0.00023 0.93092 A67 1.50073 0.00014 0.00400 0.00178 0.00578 1.50651 A68 1.90400 0.00006 -0.00140 -0.00065 -0.00205 1.90196 A69 0.75218 0.00021 -0.00041 -0.00018 -0.00058 0.75160 A70 2.11205 0.00040 0.00324 0.00140 0.00464 2.11669 A71 1.69792 -0.00034 -0.00064 -0.00033 -0.00098 1.69694 A72 1.89255 0.00026 0.00246 0.00092 0.00337 1.89593 A73 1.89420 -0.00039 -0.00140 -0.00073 -0.00213 1.89207 A74 1.50921 0.00018 0.00270 0.00109 0.00379 1.51300 A75 2.05882 0.00007 -0.00010 0.00021 0.00004 2.05886 A76 2.12836 -0.00022 0.00117 0.00013 0.00129 2.12965 A77 2.06535 0.00005 -0.00088 -0.00024 -0.00117 2.06418 A78 0.80323 0.00030 0.00003 0.00015 0.00017 0.80340 A79 0.81532 0.00030 0.00011 0.00000 0.00011 0.81543 A80 2.22551 0.00041 -0.00053 0.00001 -0.00050 2.22501 A81 0.71912 0.00025 0.00069 0.00004 0.00074 0.71986 A82 2.14372 0.00027 0.00181 0.00075 0.00256 2.14628 A83 1.50399 0.00012 -0.00032 0.00026 -0.00004 1.50395 A84 1.39945 0.00009 -0.00521 -0.00065 -0.00589 1.39357 A85 1.47472 0.00010 -0.00050 -0.00035 -0.00084 1.47388 A86 2.06195 0.00034 -0.00470 -0.00039 -0.00509 2.05686 A87 2.10185 -0.00017 0.00012 -0.00099 -0.00086 2.10099 A88 2.09398 0.00001 0.00075 0.00081 0.00159 2.09557 A89 2.01104 -0.00005 0.00061 0.00005 0.00066 2.01171 D1 2.90708 -0.00049 0.00239 -0.00009 0.00230 2.90938 D2 -0.48805 -0.00106 0.00001 -0.00095 -0.00093 -0.48899 D3 -1.33619 -0.00064 0.00021 -0.00140 -0.00119 -1.33738 D4 -1.67486 -0.00075 0.00032 -0.00136 -0.00105 -1.67591 D5 0.26286 0.00068 -0.00215 -0.00096 -0.00311 0.25975 D6 -3.13228 0.00011 -0.00453 -0.00182 -0.00634 -3.13862 D7 2.30276 0.00052 -0.00433 -0.00227 -0.00659 2.29617 D8 1.96410 0.00042 -0.00422 -0.00223 -0.00646 1.95764 D9 -1.63744 0.00024 0.00004 0.00032 0.00034 -1.63709 D10 1.25061 -0.00033 -0.00234 -0.00054 -0.00289 1.24772 D11 0.40247 0.00009 -0.00214 -0.00100 -0.00314 0.39933 D12 0.06381 -0.00002 -0.00203 -0.00095 -0.00301 0.06080 D13 -2.30758 0.00007 0.00316 0.00162 0.00477 -2.30281 D14 0.58047 -0.00050 0.00078 0.00076 0.00154 0.58201 D15 -0.26767 -0.00009 0.00097 0.00031 0.00129 -0.26638 D16 -0.60634 -0.00019 0.00109 0.00035 0.00142 -0.60491 D17 -2.56024 0.00007 0.00219 0.00088 0.00305 -2.55718 D18 -3.01407 0.00011 0.00244 0.00096 0.00337 -3.01069 D19 -2.14356 0.00010 0.00160 0.00097 0.00256 -2.14100 D20 -2.07496 0.00011 -0.00139 -0.00113 -0.00250 -2.07746 D21 -2.52879 0.00014 -0.00113 -0.00105 -0.00218 -2.53096 D22 -1.65828 0.00013 -0.00198 -0.00103 -0.00299 -1.66127 D23 -3.08509 -0.00018 -0.00235 -0.00128 -0.00362 -3.08871 D24 2.74426 -0.00014 -0.00210 -0.00120 -0.00330 2.74096 D25 -2.66842 -0.00015 -0.00294 -0.00118 -0.00411 -2.67253 D26 -2.02860 -0.00027 0.00203 0.00086 0.00288 -2.02571 D27 -3.11343 0.00030 0.00261 0.00110 0.00369 -3.10974 D28 0.46110 0.00079 -0.00056 0.00100 0.00043 0.46153 D29 -1.23195 0.00039 0.00024 -0.00020 0.00004 -1.23190 D30 -0.22606 -0.00027 0.00022 0.00023 0.00044 -0.22562 D31 -2.93472 0.00021 -0.00295 0.00012 -0.00282 -2.93754 D32 1.65542 -0.00019 -0.00215 -0.00107 -0.00320 1.65222 D33 -2.26976 -0.00040 0.00146 0.00125 0.00270 -2.26706 D34 1.30477 0.00009 -0.00171 0.00114 -0.00056 1.30421 D35 -0.38827 -0.00031 -0.00090 -0.00005 -0.00095 -0.38922 D36 -1.92622 -0.00019 0.00103 0.00100 0.00204 -1.92419 D37 1.64831 0.00030 -0.00214 0.00090 -0.00123 1.64708 D38 -0.04474 -0.00010 -0.00133 -0.00030 -0.00161 -0.04635 D39 2.45889 0.00006 0.00015 0.00005 0.00020 2.45908 D40 1.44849 -0.00020 -0.00113 -0.00026 -0.00140 1.44709 D41 1.97576 0.00010 0.00274 0.00197 0.00470 1.98046 D42 -1.66279 0.00018 -0.00076 -0.00039 -0.00114 -1.66393 D43 -2.67319 -0.00009 -0.00204 -0.00071 -0.00274 -2.67592 D44 -2.14591 0.00021 0.00183 0.00152 0.00336 -2.14255 D45 -2.07418 0.00011 -0.00142 -0.00086 -0.00227 -2.07646 D46 -3.08458 -0.00016 -0.00270 -0.00118 -0.00387 -3.08845 D47 -2.55731 0.00014 0.00117 0.00105 0.00223 -2.55508 D48 -2.52839 0.00013 -0.00098 -0.00077 -0.00176 -2.53015 D49 2.74440 -0.00014 -0.00226 -0.00108 -0.00336 2.74104 D50 -3.01151 0.00017 0.00161 0.00115 0.00274 -3.00877 D51 -0.93146 0.00051 -0.00254 -0.00118 -0.00373 -0.93519 D52 2.42203 0.00000 -0.00049 0.00010 -0.00039 2.42164 D53 -2.42823 0.00002 0.00038 -0.00002 0.00036 -2.42787 D54 3.12857 0.00003 0.00169 0.00076 0.00246 3.13103 D55 1.71987 -0.00009 -0.00312 -0.00093 -0.00405 1.71582 D56 -3.13039 -0.00007 -0.00225 -0.00106 -0.00330 -3.13368 D57 2.42641 -0.00006 -0.00094 -0.00028 -0.00119 2.42522 D58 3.14110 0.00003 0.00045 0.00018 0.00061 -3.14147 D59 -1.70916 0.00006 0.00132 0.00006 0.00136 -1.70780 D60 -2.43554 0.00007 0.00263 0.00084 0.00347 -2.43208 D61 2.68439 0.00014 0.00137 0.00032 0.00169 2.68608 D62 1.66918 0.00008 0.00042 0.00033 0.00075 1.66993 D63 2.14443 0.00006 0.00073 -0.00100 -0.00026 2.14416 D64 -1.44838 0.00005 0.00024 -0.00019 0.00005 -1.44833 D65 -2.46359 -0.00001 -0.00072 -0.00018 -0.00090 -2.46449 D66 -1.98835 -0.00004 -0.00040 -0.00151 -0.00191 -1.99025 D67 3.10093 -0.00011 -0.00010 0.00000 -0.00009 3.10083 D68 2.08571 -0.00017 -0.00105 0.00001 -0.00104 2.08468 D69 2.56096 -0.00019 -0.00074 -0.00132 -0.00205 2.55891 D70 -2.72594 0.00000 -0.00050 -0.00016 -0.00064 -2.72658 D71 2.54203 -0.00005 -0.00145 -0.00015 -0.00158 2.54045 D72 3.01728 -0.00008 -0.00114 -0.00148 -0.00259 3.01468 D73 2.56218 -0.00021 -0.00171 -0.00085 -0.00255 2.55962 D74 3.01882 -0.00010 -0.00207 -0.00099 -0.00305 3.01576 D75 2.14056 0.00008 0.00076 -0.00001 0.00076 2.14132 D76 -2.00035 0.00009 0.00114 0.00041 0.00157 -1.99878 D77 3.09979 -0.00011 0.00010 0.00034 0.00043 3.10022 D78 -2.72675 0.00001 -0.00026 0.00020 -0.00007 -2.72682 D79 2.67818 0.00019 0.00257 0.00118 0.00374 2.68192 D80 -1.46274 0.00019 0.00295 0.00160 0.00455 -1.45818 D81 2.08520 -0.00016 -0.00071 -0.00001 -0.00073 2.08447 D82 2.54184 -0.00004 -0.00107 -0.00015 -0.00123 2.54061 D83 1.66359 0.00014 0.00177 0.00083 0.00258 1.66617 D84 -2.47732 0.00014 0.00214 0.00125 0.00339 -2.47393 D85 -2.01488 -0.00005 0.00018 0.00070 0.00088 -2.01400 D86 -0.96540 0.00031 -0.00002 0.00041 0.00039 -0.96501 D87 0.40990 0.00012 -0.00405 -0.00149 -0.00555 0.40436 D88 0.07137 0.00003 -0.00413 -0.00149 -0.00563 0.06574 D89 -1.60405 0.00001 -0.00648 -0.00247 -0.00897 -1.61302 D90 1.26956 -0.00041 -0.00639 -0.00208 -0.00850 1.26107 D91 -1.34421 -0.00072 0.00186 -0.00131 0.00054 -1.34366 D92 -1.68274 -0.00082 0.00177 -0.00131 0.00046 -1.68228 D93 2.92503 -0.00084 -0.00058 -0.00229 -0.00288 2.92215 D94 -0.48455 -0.00126 -0.00049 -0.00191 -0.00240 -0.48695 D95 2.28385 0.00078 0.00035 -0.00032 0.00003 2.28389 D96 1.94532 0.00069 0.00027 -0.00032 -0.00005 1.94527 D97 0.26990 0.00066 -0.00208 -0.00130 -0.00339 0.26651 D98 -3.13967 0.00025 -0.00199 -0.00091 -0.00292 3.14060 D99 -0.39528 -0.00026 0.00105 0.00016 0.00121 -0.39407 D100 -2.25691 -0.00051 -0.00009 0.00003 -0.00006 -2.25697 D101 1.31381 0.00005 -0.00431 0.00036 -0.00395 1.30985 D102 -0.05106 -0.00004 0.00058 -0.00009 0.00049 -0.05057 D103 -1.91269 -0.00029 -0.00056 -0.00023 -0.00079 -1.91348 D104 1.65803 0.00026 -0.00478 0.00011 -0.00468 1.65335 D105 -1.25026 0.00060 0.00400 0.00112 0.00514 -1.24512 D106 -3.11190 0.00035 0.00286 0.00099 0.00387 -3.10803 D107 0.45883 0.00091 -0.00136 0.00132 -0.00002 0.45880 D108 1.62239 0.00018 0.00421 0.00158 0.00580 1.62819 D109 -0.23924 -0.00007 0.00307 0.00144 0.00452 -0.23472 D110 -2.95171 0.00049 -0.00115 0.00178 0.00063 -2.95108 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014815 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-6.889018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439730 0.167900 -0.103461 2 1 0 -0.403503 0.200074 0.968430 3 1 0 0.455816 0.498232 -0.596461 4 6 0 -1.663364 0.277527 -0.748908 5 1 0 -1.661237 0.461559 -1.808959 6 6 0 -2.837399 -0.127434 -0.159741 7 1 0 -3.765601 -0.057032 -0.695623 8 1 0 -2.927205 -0.138718 0.908689 9 6 0 -0.154255 -2.008682 -0.206349 10 1 0 -0.067362 -2.036351 -1.275389 11 1 0 0.774939 -2.091054 0.326368 12 6 0 -1.334267 -2.423486 0.394136 13 1 0 -1.329937 -2.583066 1.458298 14 6 0 -2.547199 -2.337119 -0.246124 15 1 0 -3.448449 -2.637366 0.254962 16 1 0 -2.591667 -2.354501 -1.317304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072985 0.000000 3 H 1.074324 1.810030 0.000000 4 C 1.387768 2.131314 2.136089 0.000000 5 H 2.118263 3.060091 2.439961 1.075908 0.000000 6 C 2.416445 2.702570 3.380451 1.374580 2.109547 7 H 3.385657 3.760171 4.258934 2.129359 2.436556 8 H 2.702960 2.547042 3.757128 2.125602 3.057551 9 C 2.197633 2.514127 2.609404 2.792585 3.307785 10 H 2.524044 3.185799 2.675588 2.859797 3.010762 11 H 2.600586 2.655228 2.767283 3.565350 4.124367 12 C 2.786230 2.842394 3.566807 2.951326 3.644725 13 H 3.286239 2.973906 4.111611 3.628488 4.478221 14 C 3.276721 3.536654 4.144883 2.805411 3.325655 15 H 4.129210 4.222772 5.079388 3.562427 4.130040 16 H 3.530829 4.066755 4.236137 2.848226 3.006264 6 7 8 9 10 6 C 0.000000 7 H 1.074097 0.000000 8 H 1.072257 1.812015 0.000000 9 C 3.277275 4.134023 3.525525 0.000000 10 H 3.544255 4.234478 4.068158 1.072923 0.000000 11 H 4.140181 5.079195 4.225705 1.074232 1.810549 12 C 2.799650 3.563575 2.832381 1.387470 2.131252 13 H 3.304636 4.117363 2.971223 2.117356 3.060399 14 C 2.230334 2.623996 2.512163 2.415706 2.701748 15 H 2.616318 2.768090 2.634824 3.385227 3.759647 16 H 2.521937 2.653860 3.158690 2.700887 2.544620 11 12 13 14 15 11 H 0.000000 12 C 2.136318 0.000000 13 H 2.440051 1.076069 0.000000 14 C 3.380073 1.374262 2.108855 0.000000 15 H 4.259174 2.129525 2.437017 1.074005 0.000000 16 H 3.755675 2.124815 3.057477 1.072243 1.812762 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 -1.066079 -1.210109 -0.255432 2 1 0 -0.891896 -1.271371 -1.312411 3 1 0 -1.369458 -2.131057 0.207156 4 6 0 -1.445582 0.001433 0.304964 5 1 0 -1.823464 -0.003640 1.312316 6 6 0 -1.085955 1.206249 -0.250515 7 1 0 -1.370078 2.127849 0.222361 8 1 0 -0.885690 1.275640 -1.301616 9 6 0 1.070871 -1.208419 0.257435 10 1 0 0.908088 -1.269853 1.316157 11 1 0 1.366188 -2.129386 -0.210093 12 6 0 1.441471 0.003376 -0.307612 13 1 0 1.797098 -0.001209 -1.323207 14 6 0 1.086933 1.207228 0.252424 15 1 0 1.361807 2.129763 -0.223874 16 1 0 0.897448 1.274723 1.305631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617364 3.6343934 2.3184185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4060648112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614688687 A.U. after 10 cycles Convg = 0.5845D-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 0.001908909 -0.016377634 -0.000701208 2 1 0.000028622 0.000357821 0.000061424 3 1 0.000095025 -0.000418827 -0.000074532 4 6 0.000067952 0.000335996 0.000398889 5 1 0.000020838 -0.000391412 -0.000069384 6 6 0.000921111 -0.007190901 -0.000148496 7 1 0.000040074 -0.000228240 -0.000060781 8 1 -0.000016788 0.000342557 0.000118540 9 6 -0.002250360 0.016777959 0.000850562 10 1 0.000101141 -0.000135068 -0.000136766 11 1 0.000000862 0.000084568 0.000012765 12 6 0.000203980 -0.000207667 -0.000165240 13 1 -0.000013416 -0.000225704 -0.000093137 14 6 -0.001062925 0.007424556 0.000190943 15 1 0.000008650 0.000033010 0.000000631 16 1 -0.000053674 -0.000181014 -0.000184209 ------------------------------------------------------------------- Cartesian Forces: Max 0.016777959 RMS 0.003735426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003362797 RMS 0.000538339 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.89D-05 DEPred=-6.89D-06 R= 2.75D+00 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 2.4000D+00 1.3772D-01 Trust test= 2.75D+00 RLast= 4.59D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00511 0.01141 0.01380 0.01900 0.02089 Eigenvalues --- 0.02673 0.02991 0.03493 0.03905 0.04007 Eigenvalues --- 0.04182 0.04433 0.04750 0.05168 0.05306 Eigenvalues --- 0.05641 0.05707 0.06015 0.06245 0.06641 Eigenvalues --- 0.07077 0.07658 0.09167 0.09529 0.09942 Eigenvalues --- 0.10656 0.24540 0.25434 0.26048 0.26410 Eigenvalues --- 0.26896 0.27716 0.28653 0.29136 0.30281 Eigenvalues --- 0.32121 0.32304 0.33586 0.36471 0.37177 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.20380410D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.73525 -2.52404 0.89181 -0.07836 -0.02467 Iteration 1 RMS(Cart)= 0.00208029 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000907 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02765 0.00063 -0.00013 0.00016 0.00003 2.02768 R2 2.03018 0.00087 -0.00004 -0.00011 -0.00015 2.03003 R3 2.62250 0.00084 -0.00018 -0.00019 -0.00037 2.62214 R4 4.15292 -0.00336 0.00006 0.00000 0.00005 4.15298 R5 4.76975 -0.00177 -0.00201 -0.00007 -0.00208 4.76768 R6 4.91439 -0.00205 0.00112 -0.00035 0.00076 4.91515 R7 5.26521 -0.00138 0.00320 0.00071 0.00392 5.26913 R8 6.21009 -0.00071 0.01177 0.00041 0.01214 6.22224 R9 4.75101 -0.00171 0.00223 0.00138 0.00361 4.75462 R10 5.37135 -0.00039 0.00955 0.00282 0.01237 5.38372 R11 4.93106 -0.00218 -0.00914 -0.00148 -0.01063 4.92043 R12 2.03317 0.00000 0.00003 0.00002 0.00006 2.03323 R13 2.59758 0.00057 0.00050 -0.00028 0.00022 2.59780 R14 5.27722 -0.00177 0.00080 -0.00073 0.00006 5.27729 R15 5.40423 -0.00074 0.00166 0.00010 0.00177 5.40600 R16 5.57720 -0.00058 0.00119 -0.00037 0.00082 5.57802 R17 5.30146 -0.00085 -0.00188 -0.00043 -0.00231 5.29915 R18 5.38237 -0.00044 -0.00247 -0.00038 -0.00284 5.37953 R19 2.02975 0.00038 0.00003 -0.00007 -0.00003 2.02972 R20 2.02627 0.00027 0.00002 0.00021 0.00024 2.02651 R21 5.29057 -0.00079 0.00310 0.00009 0.00318 5.29375 R22 4.21472 -0.00147 0.00003 0.00000 0.00002 4.21474 R23 4.94413 -0.00081 -0.00190 0.00029 -0.00162 4.94251 R24 4.76577 -0.00068 -0.00199 0.00020 -0.00179 4.76398 R25 4.95863 -0.00092 -0.00589 -0.00122 -0.00712 4.95151 R26 5.35242 -0.00026 0.00965 0.00187 0.01153 5.36395 R27 4.74730 -0.00061 0.00613 0.00152 0.00765 4.75495 R28 2.02753 0.00064 -0.00015 0.00032 0.00017 2.02770 R29 2.03000 0.00083 0.00012 -0.00005 0.00008 2.03008 R30 2.62194 0.00080 -0.00029 0.00008 -0.00021 2.62173 R31 2.03348 0.00022 0.00053 -0.00052 0.00003 2.03351 R32 2.59698 0.00053 0.00024 0.00025 0.00049 2.59747 R33 2.02957 0.00032 0.00012 -0.00011 0.00002 2.02959 R34 2.02625 0.00033 0.00004 0.00017 0.00020 2.02645 A1 2.00541 -0.00012 0.00211 -0.00081 0.00133 2.00674 A2 2.08521 -0.00022 0.00065 0.00032 0.00098 2.08619 A3 2.07720 0.00088 0.00123 0.00074 0.00196 2.07916 A4 1.41533 0.00035 -0.00044 0.00041 -0.00003 1.41531 A5 1.11463 0.00034 0.00443 0.00119 0.00563 1.12026 A6 2.09126 -0.00020 -0.00095 0.00066 -0.00031 2.09094 A7 1.50322 0.00003 -0.00725 -0.00110 -0.00835 1.49487 A8 1.52436 0.00008 -0.00282 -0.00082 -0.00362 1.52075 A9 2.25953 0.00052 -0.00613 -0.00093 -0.00706 2.25247 A10 2.34800 0.00044 -0.00436 -0.00108 -0.00547 2.34254 A11 2.16195 0.00066 0.00024 -0.00027 -0.00003 2.16192 A12 1.61913 0.00018 -0.00130 -0.00030 -0.00162 1.61751 A13 0.68935 0.00024 -0.00191 -0.00032 -0.00223 0.68712 A14 0.72161 0.00053 0.00023 -0.00009 0.00014 0.72175 A15 0.82038 0.00051 -0.00037 0.00017 -0.00020 0.82018 A16 1.08101 0.00052 -0.00167 -0.00009 -0.00176 1.07925 A17 0.81283 0.00050 -0.00070 -0.00003 -0.00072 0.81210 A18 0.82417 0.00035 -0.00184 -0.00028 -0.00212 0.82205 A19 2.06010 0.00003 -0.00067 -0.00003 -0.00071 2.05939 A20 2.12995 -0.00019 0.00060 0.00032 0.00091 2.13086 A21 1.69190 -0.00022 0.00085 0.00049 0.00135 1.69325 A22 1.88304 -0.00022 0.00168 0.00045 0.00214 1.88518 A23 2.06506 0.00004 -0.00050 -0.00049 -0.00099 2.06407 A24 1.90751 0.00004 -0.00234 -0.00096 -0.00330 1.90421 A25 1.52669 -0.00016 -0.00227 -0.00107 -0.00334 1.52335 A26 2.13875 0.00008 -0.00412 -0.00134 -0.00547 2.13328 A27 1.91412 0.00000 -0.00352 -0.00137 -0.00490 1.90922 A28 1.53288 -0.00011 -0.00372 -0.00143 -0.00515 1.52772 A29 1.70833 0.00010 0.00062 0.00024 0.00085 1.70917 A30 1.89357 0.00016 0.00152 0.00057 0.00208 1.89565 A31 0.89237 0.00042 0.00055 0.00019 0.00075 0.89311 A32 0.99842 0.00043 0.00187 0.00020 0.00208 1.00050 A33 0.75041 0.00031 -0.00033 0.00024 -0.00009 0.75031 A34 0.99408 0.00041 0.00095 0.00046 0.00141 0.99549 A35 0.92412 0.00033 0.00248 0.00045 0.00293 0.92705 A36 0.74942 0.00022 0.00053 0.00009 0.00062 0.75004 A37 2.10011 -0.00015 -0.00176 0.00067 -0.00112 2.09899 A38 2.09638 0.00001 0.00012 0.00026 0.00038 2.09677 A39 2.15321 0.00017 -0.00085 -0.00017 -0.00103 2.15219 A40 2.01025 -0.00005 0.00225 -0.00094 0.00133 2.01158 A41 2.23500 0.00032 -0.00395 -0.00063 -0.00460 2.23040 A42 1.51089 0.00008 -0.00155 -0.00099 -0.00253 1.50836 A43 1.48377 0.00002 -0.00515 -0.00044 -0.00559 1.47818 A44 1.38208 0.00023 0.00205 0.00085 0.00290 1.38498 A45 2.04455 0.00047 0.00346 0.00079 0.00425 2.04880 A46 0.80552 0.00025 -0.00065 0.00014 -0.00052 0.80500 A47 0.81518 0.00029 0.00030 0.00001 0.00032 0.81550 A48 0.72022 0.00022 0.00051 -0.00015 0.00036 0.72058 A49 0.72123 0.00056 0.00113 -0.00015 0.00099 0.72221 A50 0.82027 0.00053 -0.00013 0.00007 -0.00005 0.82022 A51 2.09009 0.00083 -0.00166 -0.00034 -0.00200 2.08809 A52 1.49211 0.00013 -0.00103 -0.00037 -0.00140 1.49071 A53 0.81039 0.00059 0.00027 0.00028 0.00055 0.81093 A54 1.42718 0.00028 -0.00372 -0.00048 -0.00420 1.42299 A55 1.51635 0.00015 0.00211 -0.00028 0.00184 1.51819 A56 2.15408 0.00088 0.00279 0.00050 0.00327 2.15735 A57 2.24793 0.00067 0.00034 -0.00013 0.00020 2.24813 A58 2.00654 -0.00017 0.00078 -0.00073 0.00006 2.00660 A59 2.08563 -0.00012 -0.00023 0.00066 0.00042 2.08606 A60 2.09221 -0.00035 -0.00107 0.00005 -0.00103 2.09118 A61 0.89473 0.00041 -0.00035 -0.00007 -0.00043 0.89431 A62 1.00363 0.00041 -0.00082 -0.00007 -0.00089 1.00275 A63 1.71299 0.00007 -0.00134 -0.00008 -0.00142 1.71156 A64 0.75253 0.00027 -0.00061 -0.00008 -0.00069 0.75184 A65 0.99894 0.00035 -0.00066 -0.00007 -0.00072 0.99821 A66 0.93092 0.00027 -0.00073 0.00000 -0.00072 0.93020 A67 1.50651 0.00012 0.00565 0.00015 0.00581 1.51231 A68 1.90196 0.00008 -0.00172 -0.00009 -0.00181 1.90015 A69 0.75160 0.00021 -0.00058 -0.00004 -0.00063 0.75097 A70 2.11669 0.00038 0.00432 0.00023 0.00454 2.12124 A71 1.69694 -0.00036 -0.00013 -0.00019 -0.00033 1.69661 A72 1.89593 0.00025 0.00245 0.00038 0.00283 1.89875 A73 1.89207 -0.00038 -0.00167 -0.00029 -0.00197 1.89010 A74 1.51300 0.00017 0.00295 0.00042 0.00338 1.51638 A75 2.05886 0.00008 0.00071 -0.00056 0.00013 2.05899 A76 2.12965 -0.00024 0.00175 0.00011 0.00185 2.13150 A77 2.06418 0.00007 -0.00208 0.00042 -0.00168 2.06250 A78 0.80340 0.00029 0.00026 0.00022 0.00048 0.80387 A79 0.81543 0.00030 -0.00003 0.00000 -0.00003 0.81540 A80 2.22501 0.00042 -0.00081 0.00022 -0.00060 2.22441 A81 0.71986 0.00023 0.00068 -0.00019 0.00049 0.72034 A82 2.14628 0.00024 0.00216 0.00012 0.00227 2.14855 A83 1.50395 0.00014 0.00035 -0.00026 0.00011 1.50406 A84 1.39357 0.00016 -0.00320 0.00020 -0.00300 1.39057 A85 1.47388 0.00011 -0.00173 0.00033 -0.00140 1.47248 A86 2.05686 0.00039 -0.00194 -0.00006 -0.00201 2.05485 A87 2.10099 -0.00016 -0.00224 0.00056 -0.00170 2.09929 A88 2.09557 -0.00001 0.00190 -0.00017 0.00173 2.09730 A89 2.01171 -0.00006 0.00071 -0.00050 0.00024 2.01195 D1 2.90938 -0.00053 0.00088 0.00041 0.00129 2.91067 D2 -0.48899 -0.00106 -0.00183 -0.00053 -0.00237 -0.49135 D3 -1.33738 -0.00067 -0.00307 -0.00093 -0.00400 -1.34138 D4 -1.67591 -0.00078 -0.00288 -0.00106 -0.00394 -1.67985 D5 0.25975 0.00071 -0.00384 0.00022 -0.00361 0.25613 D6 -3.13862 0.00019 -0.00655 -0.00072 -0.00727 3.13730 D7 2.29617 0.00058 -0.00779 -0.00111 -0.00890 2.28727 D8 1.95764 0.00047 -0.00760 -0.00124 -0.00884 1.94880 D9 -1.63709 0.00023 0.00094 0.00105 0.00198 -1.63511 D10 1.24772 -0.00030 -0.00177 0.00010 -0.00167 1.24605 D11 0.39933 0.00009 -0.00301 -0.00029 -0.00330 0.39603 D12 0.06080 -0.00002 -0.00282 -0.00042 -0.00324 0.05756 D13 -2.30281 0.00004 0.00512 0.00155 0.00666 -2.29615 D14 0.58201 -0.00048 0.00240 0.00060 0.00301 0.58502 D15 -0.26638 -0.00009 0.00116 0.00021 0.00137 -0.26501 D16 -0.60491 -0.00020 0.00136 0.00008 0.00144 -0.60348 D17 -2.55718 0.00004 0.00382 -0.00025 0.00355 -2.55364 D18 -3.01069 0.00007 0.00410 -0.00022 0.00387 -3.00683 D19 -2.14100 0.00008 0.00354 -0.00026 0.00327 -2.13773 D20 -2.07746 0.00011 -0.00318 -0.00052 -0.00371 -2.08116 D21 -2.53096 0.00013 -0.00290 -0.00049 -0.00339 -2.53435 D22 -1.66127 0.00014 -0.00346 -0.00053 -0.00398 -1.66525 D23 -3.08871 -0.00016 -0.00407 -0.00032 -0.00438 -3.09310 D24 2.74096 -0.00013 -0.00379 -0.00028 -0.00407 2.73690 D25 -2.67253 -0.00012 -0.00434 -0.00033 -0.00466 -2.67719 D26 -2.02571 -0.00025 0.00340 0.00065 0.00405 -2.02166 D27 -3.10974 0.00024 0.00419 0.00013 0.00431 -3.10543 D28 0.46153 0.00079 0.00202 0.00037 0.00239 0.46392 D29 -1.23190 0.00036 -0.00031 -0.00087 -0.00118 -1.23308 D30 -0.22562 -0.00029 0.00144 -0.00075 0.00069 -0.22493 D31 -2.93754 0.00026 -0.00072 -0.00051 -0.00123 -2.93877 D32 1.65222 -0.00017 -0.00306 -0.00175 -0.00480 1.64742 D33 -2.26706 -0.00042 0.00408 0.00047 0.00455 -2.26251 D34 1.30421 0.00012 0.00192 0.00071 0.00263 1.30684 D35 -0.38922 -0.00030 -0.00042 -0.00053 -0.00094 -0.39016 D36 -1.92419 -0.00021 0.00351 0.00040 0.00390 -1.92029 D37 1.64708 0.00034 0.00135 0.00064 0.00198 1.64906 D38 -0.04635 -0.00009 -0.00099 -0.00060 -0.00159 -0.04794 D39 2.45908 0.00005 0.00017 0.00034 0.00051 2.45960 D40 1.44709 -0.00019 -0.00142 0.00074 -0.00069 1.44640 D41 1.98046 0.00007 0.00571 0.00107 0.00678 1.98724 D42 -1.66393 0.00017 -0.00102 -0.00047 -0.00149 -1.66542 D43 -2.67592 -0.00007 -0.00262 -0.00008 -0.00269 -2.67862 D44 -2.14255 0.00019 0.00452 0.00025 0.00477 -2.13778 D45 -2.07646 0.00010 -0.00253 -0.00067 -0.00320 -2.07966 D46 -3.08845 -0.00013 -0.00413 -0.00028 -0.00441 -3.09286 D47 -2.55508 0.00013 0.00301 0.00005 0.00306 -2.55202 D48 -2.53015 0.00011 -0.00188 -0.00068 -0.00256 -2.53271 D49 2.74104 -0.00013 -0.00348 -0.00028 -0.00376 2.73728 D50 -3.00877 0.00014 0.00366 0.00004 0.00370 -3.00507 D51 -0.93519 0.00049 -0.00265 -0.00093 -0.00359 -0.93878 D52 2.42164 0.00001 -0.00011 0.00024 0.00013 2.42176 D53 -2.42787 0.00003 -0.00026 0.00036 0.00011 -2.42776 D54 3.13103 0.00002 0.00328 -0.00009 0.00319 3.13422 D55 1.71582 -0.00007 -0.00316 -0.00067 -0.00383 1.71199 D56 -3.13368 -0.00005 -0.00332 -0.00054 -0.00385 -3.13754 D57 2.42522 -0.00006 0.00022 -0.00099 -0.00077 2.42445 D58 -3.14147 0.00001 0.00096 -0.00019 0.00077 -3.14071 D59 -1.70780 0.00003 0.00080 -0.00007 0.00075 -1.70705 D60 -2.43208 0.00003 0.00434 -0.00052 0.00383 -2.42825 D61 2.68608 0.00012 0.00168 -0.00016 0.00152 2.68761 D62 1.66993 0.00009 0.00080 0.00023 0.00103 1.67096 D63 2.14416 0.00007 -0.00293 0.00071 -0.00221 2.14196 D64 -1.44833 0.00004 0.00002 -0.00046 -0.00044 -1.44877 D65 -2.46449 0.00001 -0.00087 -0.00007 -0.00093 -2.46542 D66 -1.99025 -0.00001 -0.00460 0.00042 -0.00417 -1.99442 D67 3.10083 -0.00011 0.00027 -0.00029 -0.00002 3.10081 D68 2.08468 -0.00015 -0.00062 0.00010 -0.00051 2.08417 D69 2.55891 -0.00016 -0.00435 0.00059 -0.00375 2.55516 D70 -2.72658 0.00001 -0.00029 -0.00039 -0.00067 -2.72726 D71 2.54045 -0.00002 -0.00117 0.00000 -0.00117 2.53928 D72 3.01468 -0.00004 -0.00490 0.00049 -0.00440 3.01028 D73 2.55962 -0.00017 -0.00401 0.00058 -0.00341 2.55621 D74 3.01576 -0.00005 -0.00445 0.00045 -0.00399 3.01177 D75 2.14132 0.00010 -0.00090 0.00090 0.00000 2.14133 D76 -1.99878 0.00011 0.00069 0.00032 0.00103 -1.99775 D77 3.10022 -0.00012 0.00124 -0.00036 0.00087 3.10109 D78 -2.72682 0.00000 0.00080 -0.00050 0.00029 -2.72653 D79 2.68192 0.00015 0.00435 -0.00005 0.00429 2.68621 D80 -1.45818 0.00016 0.00593 -0.00063 0.00531 -1.45287 D81 2.08447 -0.00016 0.00032 -0.00007 0.00025 2.08472 D82 2.54061 -0.00004 -0.00012 -0.00020 -0.00033 2.54029 D83 1.66617 0.00011 0.00343 0.00024 0.00366 1.66984 D84 -2.47393 0.00012 0.00501 -0.00033 0.00469 -2.46924 D85 -2.01400 -0.00006 0.00203 -0.00010 0.00195 -2.01205 D86 -0.96501 0.00028 0.00114 -0.00004 0.00109 -0.96392 D87 0.40436 0.00014 -0.00586 -0.00029 -0.00616 0.39820 D88 0.06574 0.00005 -0.00612 -0.00028 -0.00640 0.05933 D89 -1.61302 0.00004 -0.00898 -0.00040 -0.00939 -1.62241 D90 1.26107 -0.00036 -0.00789 -0.00049 -0.00839 1.25268 D91 -1.34366 -0.00076 -0.00246 -0.00048 -0.00294 -1.34660 D92 -1.68228 -0.00085 -0.00272 -0.00047 -0.00319 -1.68547 D93 2.92215 -0.00086 -0.00558 -0.00059 -0.00617 2.91598 D94 -0.48695 -0.00126 -0.00449 -0.00068 -0.00517 -0.49212 D95 2.28389 0.00077 -0.00146 -0.00025 -0.00172 2.28217 D96 1.94527 0.00068 -0.00173 -0.00024 -0.00196 1.94330 D97 0.26651 0.00066 -0.00458 -0.00036 -0.00494 0.26156 D98 3.14060 0.00027 -0.00350 -0.00045 -0.00395 3.13665 D99 -0.39407 -0.00027 0.00159 -0.00018 0.00141 -0.39265 D100 -2.25697 -0.00053 0.00126 -0.00038 0.00088 -2.25610 D101 1.30985 0.00010 0.00005 0.00005 0.00010 1.30995 D102 -0.05057 -0.00006 0.00103 -0.00032 0.00071 -0.04986 D103 -1.91348 -0.00032 0.00070 -0.00052 0.00017 -1.91331 D104 1.65335 0.00031 -0.00052 -0.00009 -0.00061 1.65274 D105 -1.24512 0.00056 0.00450 0.00021 0.00471 -1.24041 D106 -3.10803 0.00030 0.00416 0.00001 0.00417 -3.10385 D107 0.45880 0.00093 0.00295 0.00043 0.00339 0.46219 D108 1.62819 0.00016 0.00598 -0.00002 0.00598 1.63416 D109 -0.23472 -0.00010 0.00565 -0.00022 0.00544 -0.22928 D110 -2.95108 0.00053 0.00443 0.00021 0.00466 -2.94642 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.014905 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-4.512445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439880 0.169221 -0.103572 2 1 0 -0.401269 0.204602 0.968151 3 1 0 0.455628 0.493178 -0.600686 4 6 0 -1.664047 0.277797 -0.747771 5 1 0 -1.662312 0.457314 -1.808626 6 6 0 -2.838081 -0.126593 -0.157935 7 1 0 -3.765244 -0.059880 -0.696057 8 1 0 -2.928804 -0.134931 0.910571 9 6 0 -0.153253 -2.007303 -0.205053 10 1 0 -0.063027 -2.033842 -1.273934 11 1 0 0.774345 -2.089615 0.330533 12 6 0 -1.333899 -2.424970 0.391938 13 1 0 -1.330659 -2.590953 1.455143 14 6 0 -2.547482 -2.336120 -0.247305 15 1 0 -3.447762 -2.636147 0.255673 16 1 0 -2.594673 -2.351275 -1.318508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073002 0.000000 3 H 1.074246 1.810746 0.000000 4 C 1.387575 2.131749 2.135660 0.000000 5 H 2.117675 3.060161 2.438457 1.075938 0.000000 6 C 2.416988 2.704776 3.380631 1.374698 2.109067 7 H 3.385494 3.762428 4.258019 2.128786 2.434671 8 H 2.704762 2.550888 3.759362 2.126042 3.057579 9 C 2.197661 2.516037 2.603779 2.792619 3.305003 10 H 2.522945 3.186218 2.666101 2.860731 3.008233 11 H 2.600987 2.655571 2.763977 3.565548 4.123124 12 C 2.788302 2.848941 3.564168 2.951759 3.641140 13 H 3.292665 2.985976 4.114501 3.632314 4.478182 14 C 3.277100 3.541021 4.141072 2.804191 3.320320 15 H 4.128741 4.225944 5.075675 3.560844 4.125368 16 H 3.531587 4.070913 4.232082 2.846722 2.999615 6 7 8 9 10 6 C 0.000000 7 H 1.074084 0.000000 8 H 1.072383 1.812875 0.000000 9 C 3.278353 4.132798 3.529034 0.000000 10 H 3.547390 4.235195 4.073156 1.073011 0.000000 11 H 4.140252 5.077556 4.227357 1.074274 1.810696 12 C 2.801332 3.562137 2.838482 1.387361 2.131485 13 H 3.308688 4.118397 2.980381 2.117353 3.060249 14 C 2.230347 2.620227 2.516211 2.417073 2.705154 15 H 2.615463 2.764731 2.637099 3.385485 3.762831 16 H 2.520990 2.647296 3.161110 2.705297 2.551858 11 12 13 14 15 11 H 0.000000 12 C 2.135633 0.000000 13 H 2.438673 1.076088 0.000000 14 C 3.380710 1.374522 2.108063 0.000000 15 H 4.257992 2.128751 2.433701 1.074014 0.000000 16 H 3.760065 2.126172 3.057502 1.072349 1.812997 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 -1.064880 -1.212193 -0.254740 2 1 0 -0.894061 -1.275945 -1.312138 3 1 0 -1.360771 -2.132747 0.213271 4 6 0 -1.445194 -0.000719 0.304773 5 1 0 -1.818270 -0.005477 1.313948 6 6 0 -1.088651 1.204676 -0.251730 7 1 0 -1.370964 2.125246 0.224196 8 1 0 -0.892116 1.274928 -1.303606 9 6 0 1.072719 -1.207539 0.255517 10 1 0 0.910030 -1.272696 1.314119 11 1 0 1.369810 -2.126436 -0.215046 12 6 0 1.442703 0.006018 -0.305874 13 1 0 1.803659 0.004017 -1.319615 14 6 0 1.083866 1.209507 0.252842 15 1 0 1.356940 2.131523 -0.225513 16 1 0 0.892360 1.279088 1.305655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594747 3.6342336 2.3173356 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3799889043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614702417 A.U. after 10 cycles Convg = 0.9639D-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 0.001972691 -0.016567553 -0.000781100 2 1 0.000046858 0.000299282 0.000036774 3 1 0.000087394 -0.000061995 0.000078820 4 6 0.000055626 0.000152091 0.000289509 5 1 0.000023542 -0.000335203 -0.000067090 6 6 0.001099144 -0.007294580 -0.000315743 7 1 -0.000043718 -0.000045726 0.000116127 8 1 -0.000032336 0.000190896 0.000028693 9 6 -0.002342483 0.016513898 0.000733639 10 1 0.000068519 -0.000032725 -0.000080033 11 1 0.000027633 0.000046625 -0.000067212 12 6 -0.000073875 -0.000151883 -0.000027973 13 1 0.000058866 0.000010744 -0.000046601 14 6 -0.000955872 0.007540803 0.000314951 15 1 -0.000031599 -0.000121662 -0.000126360 16 1 0.000039609 -0.000143012 -0.000086401 ------------------------------------------------------------------- Cartesian Forces: Max 0.016567553 RMS 0.003737828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003341497 RMS 0.000535290 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.37D-05 DEPred=-4.51D-06 R= 3.04D+00 SS= 1.41D+00 RLast= 5.32D-02 DXNew= 2.4000D+00 1.5965D-01 Trust test= 3.04D+00 RLast= 5.32D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00452 0.00859 0.01357 0.01903 0.02091 Eigenvalues --- 0.02686 0.02783 0.03497 0.03838 0.04005 Eigenvalues --- 0.04056 0.04503 0.04756 0.04891 0.05194 Eigenvalues --- 0.05554 0.05647 0.06014 0.06249 0.06646 Eigenvalues --- 0.06981 0.07913 0.09182 0.09524 0.10003 Eigenvalues --- 0.10519 0.24521 0.25382 0.26064 0.26381 Eigenvalues --- 0.26905 0.27696 0.28672 0.29191 0.30297 Eigenvalues --- 0.32103 0.32298 0.33570 0.36502 0.37791 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.84335186D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19643 -2.65517 1.98181 -0.59511 0.07204 Iteration 1 RMS(Cart)= 0.00099463 RMS(Int)= 0.00000461 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000445 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02768 0.00062 0.00017 -0.00001 0.00017 2.02785 R2 2.03003 0.00085 -0.00013 0.00014 0.00001 2.03004 R3 2.62214 0.00083 -0.00046 0.00005 -0.00041 2.62173 R4 4.15298 -0.00334 0.00001 0.00000 0.00000 4.15297 R5 4.76768 -0.00178 0.00106 -0.00058 0.00047 4.76815 R6 4.91515 -0.00204 -0.00038 -0.00011 -0.00049 4.91466 R7 5.26913 -0.00138 0.00084 0.00085 0.00168 5.27081 R8 6.22224 -0.00074 0.00298 0.00084 0.00383 6.22606 R9 4.75462 -0.00170 0.00343 0.00111 0.00453 4.75915 R10 5.38372 -0.00040 0.00613 0.00201 0.00814 5.39186 R11 4.92043 -0.00206 -0.00411 -0.00017 -0.00429 4.91614 R12 2.03323 0.00001 0.00001 0.00007 0.00008 2.03331 R13 2.59780 0.00053 -0.00024 0.00023 -0.00002 2.59778 R14 5.27729 -0.00178 -0.00132 -0.00045 -0.00177 5.27552 R15 5.40600 -0.00077 0.00139 -0.00105 0.00034 5.40634 R16 5.57802 -0.00060 -0.00146 0.00051 -0.00096 5.57706 R17 5.29915 -0.00087 -0.00177 -0.00007 -0.00184 5.29731 R18 5.37953 -0.00047 0.00016 -0.00068 -0.00052 5.37901 R19 2.02972 0.00036 -0.00008 0.00004 -0.00004 2.02969 R20 2.02651 0.00026 0.00031 -0.00013 0.00018 2.02669 R21 5.29375 -0.00085 0.00030 0.00020 0.00050 5.29425 R22 4.21474 -0.00148 0.00000 0.00000 -0.00001 4.21474 R23 4.94251 -0.00077 -0.00014 0.00071 0.00058 4.94308 R24 4.76398 -0.00070 0.00172 0.00001 0.00172 4.76570 R25 4.95151 -0.00087 -0.00312 -0.00022 -0.00333 4.94818 R26 5.36395 -0.00034 0.00547 0.00061 0.00608 5.37003 R27 4.75495 -0.00066 0.00483 0.00070 0.00552 4.76047 R28 2.02770 0.00061 0.00039 -0.00021 0.00018 2.02788 R29 2.03008 0.00083 -0.00002 0.00009 0.00007 2.03015 R30 2.62173 0.00082 -0.00017 0.00002 -0.00015 2.62158 R31 2.03351 0.00024 -0.00043 0.00037 -0.00007 2.03344 R32 2.59747 0.00046 0.00024 -0.00016 0.00008 2.59755 R33 2.02959 0.00033 -0.00009 0.00014 0.00006 2.02965 R34 2.02645 0.00027 0.00028 -0.00006 0.00022 2.02666 A1 2.00674 -0.00014 -0.00045 -0.00015 -0.00061 2.00613 A2 2.08619 -0.00022 0.00056 0.00000 0.00055 2.08674 A3 2.07916 0.00086 0.00168 0.00065 0.00233 2.08149 A4 1.41531 0.00035 0.00098 0.00057 0.00155 1.41686 A5 1.12026 0.00032 0.00310 0.00060 0.00370 1.12396 A6 2.09094 -0.00019 0.00038 0.00004 0.00044 2.09138 A7 1.49487 0.00009 -0.00308 -0.00016 -0.00324 1.49163 A8 1.52075 0.00013 -0.00163 -0.00017 -0.00181 1.51894 A9 2.25247 0.00058 -0.00261 -0.00027 -0.00287 2.24960 A10 2.34254 0.00049 -0.00229 -0.00027 -0.00254 2.33999 A11 2.16192 0.00064 -0.00049 -0.00020 -0.00068 2.16124 A12 1.61751 0.00018 -0.00087 -0.00003 -0.00090 1.61661 A13 0.68712 0.00025 -0.00075 -0.00010 -0.00085 0.68627 A14 0.72175 0.00052 -0.00015 0.00003 -0.00011 0.72164 A15 0.82018 0.00051 0.00002 -0.00009 -0.00006 0.82012 A16 1.07925 0.00053 -0.00060 -0.00006 -0.00066 1.07860 A17 0.81210 0.00050 -0.00014 -0.00008 -0.00022 0.81189 A18 0.82205 0.00036 -0.00069 -0.00010 -0.00080 0.82125 A19 2.05939 0.00002 -0.00015 -0.00006 -0.00021 2.05919 A20 2.13086 -0.00019 0.00054 -0.00020 0.00034 2.13119 A21 1.69325 -0.00022 0.00103 0.00009 0.00112 1.69436 A22 1.88518 -0.00023 0.00115 0.00002 0.00116 1.88634 A23 2.06407 0.00005 -0.00063 0.00006 -0.00057 2.06350 A24 1.90421 0.00005 -0.00175 -0.00084 -0.00259 1.90161 A25 1.52335 -0.00014 -0.00183 -0.00087 -0.00270 1.52065 A26 2.13328 0.00010 -0.00255 -0.00103 -0.00358 2.12971 A27 1.90922 0.00002 -0.00251 -0.00093 -0.00344 1.90579 A28 1.52772 -0.00008 -0.00261 -0.00095 -0.00356 1.52416 A29 1.70917 0.00009 0.00073 -0.00013 0.00060 1.70978 A30 1.89565 0.00015 0.00125 -0.00001 0.00125 1.89690 A31 0.89311 0.00041 0.00046 -0.00006 0.00040 0.89351 A32 1.00050 0.00041 0.00070 -0.00014 0.00056 1.00106 A33 0.75031 0.00032 0.00019 0.00000 0.00019 0.75050 A34 0.99549 0.00040 0.00072 -0.00003 0.00069 0.99618 A35 0.92705 0.00031 0.00100 -0.00014 0.00085 0.92790 A36 0.75004 0.00020 0.00027 -0.00010 0.00017 0.75020 A37 2.09899 -0.00014 0.00016 0.00010 0.00027 2.09926 A38 2.09677 0.00003 0.00030 -0.00008 0.00022 2.09698 A39 2.15219 0.00018 -0.00081 -0.00014 -0.00094 2.15124 A40 2.01158 -0.00010 -0.00044 -0.00009 -0.00054 2.01104 A41 2.23040 0.00035 -0.00180 -0.00020 -0.00199 2.22841 A42 1.50836 0.00010 -0.00143 -0.00036 -0.00180 1.50656 A43 1.47818 0.00009 -0.00195 0.00012 -0.00182 1.47635 A44 1.38498 0.00020 0.00215 0.00068 0.00284 1.38782 A45 2.04880 0.00043 0.00241 0.00045 0.00286 2.05166 A46 0.80500 0.00025 -0.00006 -0.00003 -0.00009 0.80492 A47 0.81550 0.00027 0.00004 -0.00014 -0.00010 0.81540 A48 0.72058 0.00021 -0.00017 -0.00007 -0.00024 0.72034 A49 0.72221 0.00054 0.00002 -0.00007 -0.00005 0.72216 A50 0.82022 0.00053 0.00001 -0.00001 0.00000 0.82021 A51 2.08809 0.00082 -0.00005 -0.00040 -0.00045 2.08764 A52 1.49071 0.00013 -0.00079 -0.00001 -0.00080 1.48992 A53 0.81093 0.00058 0.00039 0.00010 0.00050 0.81143 A54 1.42299 0.00029 -0.00067 -0.00029 -0.00096 1.42203 A55 1.51819 0.00015 0.00015 -0.00012 0.00001 1.51820 A56 2.15735 0.00085 0.00094 0.00047 0.00142 2.15877 A57 2.24813 0.00066 -0.00017 -0.00001 -0.00017 2.24796 A58 2.00660 -0.00019 -0.00073 0.00003 -0.00070 2.00589 A59 2.08606 -0.00010 0.00058 0.00002 0.00059 2.08665 A60 2.09118 -0.00034 -0.00019 -0.00008 -0.00027 2.09091 A61 0.89431 0.00040 -0.00009 -0.00010 -0.00019 0.89412 A62 1.00275 0.00041 -0.00032 -0.00022 -0.00055 1.00220 A63 1.71156 0.00008 -0.00021 -0.00024 -0.00045 1.71112 A64 0.75184 0.00027 -0.00020 -0.00016 -0.00036 0.75148 A65 0.99821 0.00035 -0.00026 -0.00024 -0.00051 0.99771 A66 0.93020 0.00028 -0.00032 -0.00032 -0.00065 0.92955 A67 1.51231 0.00009 0.00179 0.00000 0.00179 1.51411 A68 1.90015 0.00009 -0.00037 -0.00034 -0.00071 1.89944 A69 0.75097 0.00021 -0.00015 -0.00008 -0.00023 0.75074 A70 2.12124 0.00035 0.00159 -0.00003 0.00156 2.12280 A71 1.69661 -0.00036 0.00004 -0.00034 -0.00030 1.69631 A72 1.89875 0.00024 0.00107 -0.00004 0.00103 1.89978 A73 1.89010 -0.00037 -0.00054 -0.00051 -0.00105 1.88905 A74 1.51638 0.00015 0.00127 0.00001 0.00128 1.51766 A75 2.05899 0.00007 -0.00027 -0.00009 -0.00035 2.05863 A76 2.13150 -0.00026 0.00064 -0.00032 0.00032 2.13182 A77 2.06250 0.00009 -0.00017 0.00028 0.00011 2.06261 A78 0.80387 0.00028 0.00036 0.00010 0.00046 0.80433 A79 0.81540 0.00030 -0.00001 -0.00004 -0.00005 0.81535 A80 2.22441 0.00044 0.00015 0.00046 0.00061 2.22501 A81 0.72034 0.00021 -0.00011 -0.00007 -0.00018 0.72017 A82 2.14855 0.00022 0.00044 0.00019 0.00064 2.14919 A83 1.50406 0.00016 0.00001 0.00007 0.00006 1.50412 A84 1.39057 0.00019 0.00030 0.00024 0.00054 1.39110 A85 1.47248 0.00014 -0.00010 0.00067 0.00057 1.47305 A86 2.05485 0.00040 0.00036 -0.00004 0.00032 2.05516 A87 2.09929 -0.00015 -0.00027 0.00017 -0.00009 2.09920 A88 2.09730 -0.00003 0.00033 -0.00029 0.00003 2.09733 A89 2.01195 -0.00006 -0.00041 -0.00011 -0.00053 2.01141 D1 2.91067 -0.00054 0.00001 0.00044 0.00045 2.91112 D2 -0.49135 -0.00104 -0.00112 -0.00045 -0.00157 -0.49292 D3 -1.34138 -0.00065 -0.00239 -0.00064 -0.00303 -1.34441 D4 -1.67985 -0.00076 -0.00252 -0.00071 -0.00323 -1.68308 D5 0.25613 0.00076 -0.00098 0.00072 -0.00025 0.25588 D6 3.13730 0.00026 -0.00211 -0.00016 -0.00227 3.13503 D7 2.28727 0.00065 -0.00338 -0.00035 -0.00373 2.28354 D8 1.94880 0.00054 -0.00351 -0.00042 -0.00393 1.94487 D9 -1.63511 0.00021 0.00147 0.00109 0.00256 -1.63255 D10 1.24605 -0.00029 0.00034 0.00020 0.00054 1.24660 D11 0.39603 0.00010 -0.00093 0.00001 -0.00092 0.39511 D12 0.05756 -0.00001 -0.00106 -0.00006 -0.00112 0.05644 D13 -2.29615 0.00001 0.00298 0.00112 0.00410 -2.29204 D14 0.58502 -0.00049 0.00185 0.00023 0.00208 0.58710 D15 -0.26501 -0.00010 0.00058 0.00004 0.00062 -0.26438 D16 -0.60348 -0.00021 0.00045 -0.00003 0.00042 -0.60305 D17 -2.55364 0.00003 0.00078 -0.00006 0.00073 -2.55290 D18 -3.00683 0.00005 0.00087 -0.00008 0.00080 -3.00603 D19 -2.13773 0.00007 0.00085 0.00008 0.00094 -2.13679 D20 -2.08116 0.00011 -0.00156 0.00002 -0.00153 -2.08269 D21 -2.53435 0.00013 -0.00147 0.00000 -0.00147 -2.53582 D22 -1.66525 0.00015 -0.00149 0.00016 -0.00133 -1.66658 D23 -3.09310 -0.00013 -0.00140 -0.00011 -0.00151 -3.09461 D24 2.73690 -0.00011 -0.00131 -0.00013 -0.00145 2.73545 D25 -2.67719 -0.00009 -0.00133 0.00003 -0.00131 -2.67850 D26 -2.02166 -0.00026 0.00173 -0.00015 0.00159 -2.02007 D27 -3.10543 0.00019 0.00103 -0.00018 0.00085 -3.10458 D28 0.46392 0.00078 0.00108 0.00004 0.00112 0.46504 D29 -1.23308 0.00035 -0.00155 -0.00074 -0.00230 -1.23538 D30 -0.22493 -0.00032 -0.00004 -0.00109 -0.00112 -0.22606 D31 -2.93877 0.00027 0.00002 -0.00087 -0.00085 -2.93962 D32 1.64742 -0.00016 -0.00262 -0.00165 -0.00427 1.64315 D33 -2.26251 -0.00047 0.00186 -0.00001 0.00186 -2.26066 D34 1.30684 0.00012 0.00192 0.00021 0.00213 1.30897 D35 -0.39016 -0.00030 -0.00072 -0.00057 -0.00129 -0.39145 D36 -1.92029 -0.00026 0.00169 -0.00006 0.00164 -1.91865 D37 1.64906 0.00033 0.00175 0.00016 0.00191 1.65097 D38 -0.04794 -0.00009 -0.00089 -0.00062 -0.00151 -0.04944 D39 2.45960 0.00004 0.00035 0.00036 0.00071 2.46031 D40 1.44640 -0.00017 0.00053 0.00051 0.00104 1.44745 D41 1.98724 0.00005 0.00275 0.00043 0.00318 1.99042 D42 -1.66542 0.00016 -0.00068 0.00003 -0.00065 -1.66607 D43 -2.67862 -0.00005 -0.00050 0.00018 -0.00032 -2.67894 D44 -2.13778 0.00017 0.00172 0.00010 0.00182 -2.13596 D45 -2.07966 0.00011 -0.00149 -0.00022 -0.00171 -2.08137 D46 -3.09286 -0.00010 -0.00131 -0.00007 -0.00138 -3.09424 D47 -2.55202 0.00012 0.00091 -0.00015 0.00076 -2.55126 D48 -2.53271 0.00012 -0.00134 -0.00031 -0.00165 -2.53436 D49 2.73728 -0.00009 -0.00116 -0.00016 -0.00132 2.73596 D50 -3.00507 0.00013 0.00106 -0.00024 0.00082 -3.00425 D51 -0.93878 0.00048 -0.00143 -0.00013 -0.00155 -0.94033 D52 2.42176 0.00000 0.00038 0.00015 0.00053 2.42229 D53 -2.42776 0.00004 0.00015 -0.00018 -0.00004 -2.42780 D54 3.13422 0.00000 0.00089 -0.00012 0.00077 3.13499 D55 1.71199 -0.00008 -0.00123 0.00001 -0.00122 1.71077 D56 -3.13754 -0.00005 -0.00146 -0.00032 -0.00178 -3.13932 D57 2.42445 -0.00008 -0.00072 -0.00026 -0.00098 2.42347 D58 -3.14071 -0.00002 0.00007 -0.00014 -0.00006 -3.14077 D59 -1.70705 0.00002 -0.00016 -0.00047 -0.00063 -1.70768 D60 -2.42825 -0.00002 0.00059 -0.00041 0.00017 -2.42807 D61 2.68761 0.00011 0.00005 -0.00038 -0.00033 2.68727 D62 1.67096 0.00010 0.00039 -0.00026 0.00013 1.67109 D63 2.14196 0.00010 -0.00057 0.00052 -0.00005 2.14190 D64 -1.44877 0.00003 -0.00054 -0.00075 -0.00130 -1.45007 D65 -2.46542 0.00002 -0.00020 -0.00063 -0.00083 -2.46625 D66 -1.99442 0.00002 -0.00116 0.00015 -0.00102 -1.99544 D67 3.10081 -0.00011 -0.00027 -0.00034 -0.00061 3.10020 D68 2.08417 -0.00013 0.00007 -0.00021 -0.00014 2.08402 D69 2.55516 -0.00012 -0.00088 0.00056 -0.00033 2.55483 D70 -2.72726 0.00000 -0.00050 -0.00031 -0.00081 -2.72807 D71 2.53928 -0.00001 -0.00016 -0.00018 -0.00034 2.53894 D72 3.01028 0.00000 -0.00112 0.00059 -0.00053 3.00975 D73 2.55621 -0.00013 -0.00061 0.00030 -0.00032 2.55589 D74 3.01177 -0.00001 -0.00085 0.00026 -0.00060 3.01117 D75 2.14133 0.00012 0.00039 0.00044 0.00083 2.14216 D76 -1.99775 0.00011 0.00052 0.00016 0.00067 -1.99708 D77 3.10109 -0.00012 -0.00003 -0.00041 -0.00044 3.10065 D78 -2.72653 -0.00001 -0.00027 -0.00045 -0.00072 -2.72725 D79 2.68621 0.00013 0.00097 -0.00026 0.00071 2.68692 D80 -1.45287 0.00012 0.00110 -0.00055 0.00055 -1.45232 D81 2.08472 -0.00016 0.00021 -0.00039 -0.00017 2.08454 D82 2.54029 -0.00005 -0.00002 -0.00043 -0.00046 2.53983 D83 1.66984 0.00008 0.00122 -0.00025 0.00097 1.67081 D84 -2.46924 0.00008 0.00134 -0.00053 0.00081 -2.46843 D85 -2.01205 -0.00009 0.00065 -0.00057 0.00008 -2.01197 D86 -0.96392 0.00026 0.00048 0.00048 0.00096 -0.96296 D87 0.39820 0.00017 -0.00179 -0.00008 -0.00186 0.39634 D88 0.05933 0.00009 -0.00190 -0.00007 -0.00196 0.05737 D89 -1.62241 0.00009 -0.00300 0.00024 -0.00276 -1.62516 D90 1.25268 -0.00031 -0.00212 -0.00030 -0.00241 1.25027 D91 -1.34660 -0.00074 -0.00195 -0.00002 -0.00197 -1.34858 D92 -1.68547 -0.00082 -0.00205 -0.00002 -0.00208 -1.68754 D93 2.91598 -0.00082 -0.00316 0.00029 -0.00287 2.91311 D94 -0.49212 -0.00122 -0.00227 -0.00024 -0.00252 -0.49464 D95 2.28217 0.00077 -0.00097 0.00005 -0.00091 2.28125 D96 1.94330 0.00069 -0.00108 0.00006 -0.00102 1.94229 D97 0.26156 0.00069 -0.00218 0.00037 -0.00181 0.25975 D98 3.13665 0.00029 -0.00130 -0.00017 -0.00146 3.13519 D99 -0.39265 -0.00028 0.00017 -0.00033 -0.00017 -0.39282 D100 -2.25610 -0.00056 0.00004 -0.00073 -0.00070 -2.25679 D101 1.30995 0.00010 0.00111 -0.00008 0.00103 1.31098 D102 -0.04986 -0.00008 -0.00009 -0.00044 -0.00053 -0.05039 D103 -1.91331 -0.00035 -0.00022 -0.00084 -0.00106 -1.91436 D104 1.65274 0.00031 0.00085 -0.00019 0.00067 1.65341 D105 -1.24041 0.00052 0.00091 0.00008 0.00098 -1.23943 D106 -3.10385 0.00025 0.00078 -0.00032 0.00046 -3.10340 D107 0.46219 0.00091 0.00186 0.00032 0.00218 0.46437 D108 1.63416 0.00012 0.00179 -0.00052 0.00126 1.63543 D109 -0.22928 -0.00015 0.00166 -0.00092 0.00074 -0.22854 D110 -2.94642 0.00051 0.00273 -0.00027 0.00246 -2.94396 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006905 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-1.453625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439906 0.169870 -0.103319 2 1 0 -0.400194 0.208083 0.968356 3 1 0 0.455914 0.491185 -0.601592 4 6 0 -1.664104 0.277447 -0.747158 5 1 0 -1.662515 0.453660 -1.808610 6 6 0 -2.838129 -0.126139 -0.156775 7 1 0 -3.765313 -0.060931 -0.695004 8 1 0 -2.929403 -0.132190 0.911794 9 6 0 -0.153381 -2.006663 -0.204890 10 1 0 -0.061437 -2.033181 -1.273722 11 1 0 0.773787 -2.088811 0.331539 12 6 0 -1.334105 -2.425447 0.390982 13 1 0 -1.330683 -2.593617 1.453806 14 6 0 -2.547761 -2.335614 -0.248080 15 1 0 -3.448000 -2.636328 0.254623 16 1 0 -2.595190 -2.350841 -1.319387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073091 0.000000 3 H 1.074250 1.810471 0.000000 4 C 1.387358 2.131963 2.135732 0.000000 5 H 2.117387 3.060278 2.438451 1.075981 0.000000 6 C 2.417013 2.705762 3.380780 1.374688 2.108742 7 H 3.385512 3.763397 4.258205 2.128919 2.434477 8 H 2.705419 2.552622 3.760227 2.126242 3.057585 9 C 2.197660 2.518436 2.601510 2.791683 3.301908 10 H 2.523195 3.188249 2.663049 2.860911 3.005651 11 H 2.600729 2.656970 2.761911 3.564558 4.120675 12 C 2.789193 2.853249 3.563161 2.951254 3.638038 13 H 3.294690 2.991821 4.114924 3.632963 4.476535 14 C 3.277416 3.544313 4.139786 2.803215 3.316468 15 H 4.129346 4.229563 5.074937 3.560327 4.122246 16 H 3.532429 4.074294 4.231026 2.846448 2.995739 6 7 8 9 10 6 C 0.000000 7 H 1.074063 0.000000 8 H 1.072477 1.812629 0.000000 9 C 3.278194 4.131844 3.530854 0.000000 10 H 3.548859 4.235963 4.076209 1.073108 0.000000 11 H 4.139621 5.076368 4.228318 1.074311 1.810402 12 C 2.801597 3.561050 2.841699 1.387282 2.131853 13 H 3.309805 4.118167 2.984678 2.117033 3.060145 14 C 2.230343 2.618464 2.519134 2.417257 2.706514 15 H 2.615767 2.763177 2.640365 3.385579 3.764098 16 H 2.521901 2.646267 3.164219 2.706103 2.553997 11 12 13 14 15 11 H 0.000000 12 C 2.135431 0.000000 13 H 2.437849 1.076052 0.000000 14 C 3.380762 1.374566 2.108141 0.000000 15 H 4.257837 2.128760 2.433699 1.074044 0.000000 16 H 3.760881 2.126327 3.057534 1.072464 1.812814 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 -1.066313 -1.211601 -0.254266 2 1 0 -0.898883 -1.276967 -1.312197 3 1 0 -1.360116 -2.131878 0.215612 4 6 0 -1.444388 0.000306 0.305290 5 1 0 -1.813695 -0.003574 1.315899 6 6 0 -1.088082 1.205313 -0.252180 7 1 0 -1.368004 2.126312 0.224284 8 1 0 -0.894497 1.275640 -1.304694 9 6 0 1.071612 -1.208278 0.254632 10 1 0 0.909799 -1.274995 1.313369 11 1 0 1.367703 -2.127005 -0.216977 12 6 0 1.442913 0.005254 -0.305751 13 1 0 1.805264 0.003086 -1.318956 14 6 0 1.084338 1.208944 0.252805 15 1 0 1.358338 2.130813 -0.225370 16 1 0 0.893612 1.278940 1.305850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5586347 3.6347393 2.3174098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3777517910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614707318 A.U. after 10 cycles Convg = 0.4213D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002158073 -0.016577602 -0.000733411 2 1 -0.000016078 0.000154439 -0.000000149 3 1 0.000026654 0.000049328 0.000043872 4 6 -0.000029138 0.000161292 0.000111734 5 1 0.000036859 -0.000279566 -0.000041286 6 6 0.001016718 -0.007369007 -0.000295920 7 1 -0.000031475 0.000030799 0.000073393 8 1 0.000041250 0.000067524 -0.000003845 9 6 -0.002195530 0.016393413 0.000721704 10 1 -0.000025249 0.000055643 -0.000029481 11 1 0.000012311 0.000013525 -0.000057819 12 6 -0.000051275 -0.000128648 0.000039262 13 1 0.000010421 0.000090652 -0.000005580 14 6 -0.001004106 0.007487495 0.000305325 15 1 -0.000010687 -0.000124854 -0.000107889 16 1 0.000061254 -0.000024434 -0.000019911 ------------------------------------------------------------------- Cartesian Forces: Max 0.016577602 RMS 0.003727481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003331658 RMS 0.000534087 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -4.90D-06 DEPred=-1.45D-06 R= 3.37D+00 SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.4000D+00 7.5735D-02 Trust test= 3.37D+00 RLast= 2.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00412 0.00884 0.01342 0.01898 0.02123 Eigenvalues --- 0.02257 0.02689 0.02906 0.03503 0.03973 Eigenvalues --- 0.04027 0.04279 0.04586 0.04760 0.05196 Eigenvalues --- 0.05469 0.05653 0.06013 0.06371 0.06605 Eigenvalues --- 0.06910 0.07399 0.09162 0.09518 0.09899 Eigenvalues --- 0.10441 0.24524 0.25330 0.26070 0.26445 Eigenvalues --- 0.26868 0.27696 0.28684 0.29181 0.30294 Eigenvalues --- 0.32102 0.32301 0.33511 0.36504 0.37924 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.50720882D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.60737 -2.52859 1.61935 -0.82674 0.12862 Iteration 1 RMS(Cart)= 0.00090514 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02785 0.00061 0.00016 0.00000 0.00016 2.02801 R2 2.03004 0.00083 0.00010 -0.00004 0.00006 2.03009 R3 2.62173 0.00088 -0.00019 -0.00002 -0.00020 2.62153 R4 4.15297 -0.00333 -0.00003 0.00000 -0.00003 4.15295 R5 4.76815 -0.00181 -0.00018 -0.00053 -0.00070 4.76745 R6 4.91466 -0.00203 -0.00066 -0.00007 -0.00072 4.91394 R7 5.27081 -0.00137 0.00163 -0.00017 0.00146 5.27227 R8 6.22606 -0.00074 0.00163 0.00014 0.00177 6.22783 R9 4.75915 -0.00173 0.00381 0.00068 0.00449 4.76365 R10 5.39186 -0.00045 0.00630 0.00038 0.00668 5.39853 R11 4.91614 -0.00203 -0.00193 -0.00029 -0.00222 4.91392 R12 2.03331 -0.00001 0.00012 -0.00010 0.00001 2.03332 R13 2.59778 0.00054 0.00007 -0.00016 -0.00009 2.59769 R14 5.27552 -0.00173 -0.00179 -0.00036 -0.00215 5.27336 R15 5.40634 -0.00078 -0.00116 -0.00137 -0.00253 5.40381 R16 5.57706 -0.00057 -0.00031 -0.00053 -0.00084 5.57622 R17 5.29731 -0.00086 -0.00103 -0.00074 -0.00177 5.29554 R18 5.37901 -0.00049 -0.00091 -0.00143 -0.00234 5.37667 R19 2.02969 0.00037 -0.00002 0.00000 -0.00001 2.02967 R20 2.02669 0.00026 0.00003 0.00008 0.00011 2.02680 R21 5.29425 -0.00084 0.00013 -0.00021 -0.00009 5.29417 R22 4.21474 -0.00149 -0.00002 0.00000 -0.00002 4.21472 R23 4.94308 -0.00078 0.00137 0.00031 0.00168 4.94476 R24 4.76570 -0.00074 0.00121 -0.00009 0.00112 4.76683 R25 4.94818 -0.00085 -0.00175 -0.00017 -0.00192 4.94626 R26 5.37003 -0.00038 0.00336 -0.00044 0.00292 5.37295 R27 4.76047 -0.00071 0.00348 0.00053 0.00401 4.76449 R28 2.02788 0.00058 0.00001 0.00008 0.00009 2.02797 R29 2.03015 0.00082 0.00007 -0.00008 0.00000 2.03015 R30 2.62158 0.00085 0.00002 0.00000 0.00002 2.62160 R31 2.03344 0.00026 0.00006 -0.00015 -0.00009 2.03335 R32 2.59755 0.00048 -0.00003 0.00011 0.00008 2.59764 R33 2.02965 0.00033 0.00010 -0.00009 0.00001 2.02966 R34 2.02666 0.00025 0.00010 0.00002 0.00011 2.02677 A1 2.00613 -0.00010 -0.00101 0.00030 -0.00071 2.00542 A2 2.08674 -0.00024 0.00033 -0.00015 0.00018 2.08692 A3 2.08149 0.00085 0.00205 0.00051 0.00255 2.08405 A4 1.41686 0.00034 0.00164 0.00050 0.00215 1.41901 A5 1.12396 0.00029 0.00251 0.00033 0.00284 1.12679 A6 2.09138 -0.00020 0.00063 -0.00017 0.00046 2.09183 A7 1.49163 0.00012 -0.00141 -0.00011 -0.00152 1.49011 A8 1.51894 0.00015 -0.00111 -0.00014 -0.00125 1.51769 A9 2.24960 0.00061 -0.00141 -0.00013 -0.00154 2.24805 A10 2.33999 0.00052 -0.00149 0.00002 -0.00148 2.33852 A11 2.16124 0.00064 -0.00071 -0.00018 -0.00089 2.16035 A12 1.61661 0.00018 -0.00048 -0.00020 -0.00068 1.61593 A13 0.68627 0.00026 -0.00045 0.00003 -0.00042 0.68585 A14 0.72164 0.00053 -0.00008 0.00011 0.00003 0.72167 A15 0.82012 0.00050 -0.00002 -0.00002 -0.00004 0.82008 A16 1.07860 0.00053 -0.00025 0.00001 -0.00024 1.07836 A17 0.81189 0.00050 -0.00012 0.00007 -0.00005 0.81184 A18 0.82125 0.00037 -0.00041 0.00015 -0.00025 0.82100 A19 2.05919 0.00002 -0.00010 -0.00004 -0.00014 2.05905 A20 2.13119 -0.00019 0.00001 -0.00013 -0.00012 2.13107 A21 1.69436 -0.00022 0.00078 0.00019 0.00097 1.69534 A22 1.88634 -0.00024 0.00061 0.00018 0.00079 1.88713 A23 2.06350 0.00006 -0.00035 0.00010 -0.00025 2.06325 A24 1.90161 0.00006 -0.00234 -0.00064 -0.00298 1.89864 A25 1.52065 -0.00012 -0.00247 -0.00073 -0.00320 1.51745 A26 2.12971 0.00012 -0.00298 -0.00070 -0.00368 2.12603 A27 1.90579 0.00003 -0.00288 -0.00075 -0.00363 1.90216 A28 1.52416 -0.00006 -0.00297 -0.00083 -0.00381 1.52035 A29 1.70978 0.00009 0.00022 0.00015 0.00037 1.71015 A30 1.89690 0.00014 0.00070 0.00021 0.00090 1.89780 A31 0.89351 0.00041 0.00017 0.00007 0.00024 0.89375 A32 1.00106 0.00041 0.00001 0.00005 0.00006 1.00111 A33 0.75050 0.00031 0.00023 0.00006 0.00030 0.75080 A34 0.99618 0.00040 0.00040 -0.00002 0.00038 0.99656 A35 0.92790 0.00031 0.00017 -0.00013 0.00004 0.92795 A36 0.75020 0.00020 -0.00004 0.00013 0.00009 0.75029 A37 2.09926 -0.00016 0.00069 -0.00010 0.00059 2.09984 A38 2.09698 0.00002 0.00010 -0.00028 -0.00018 2.09680 A39 2.15124 0.00018 -0.00064 -0.00037 -0.00100 2.15024 A40 2.01104 -0.00007 -0.00096 0.00046 -0.00050 2.01054 A41 2.22841 0.00037 -0.00101 -0.00003 -0.00105 2.22737 A42 1.50656 0.00012 -0.00152 -0.00017 -0.00168 1.50488 A43 1.47635 0.00010 -0.00037 0.00005 -0.00032 1.47604 A44 1.38782 0.00019 0.00231 0.00057 0.00287 1.39069 A45 2.05166 0.00041 0.00187 0.00035 0.00222 2.05389 A46 0.80492 0.00025 0.00006 0.00000 0.00006 0.80498 A47 0.81540 0.00027 -0.00023 0.00003 -0.00020 0.81520 A48 0.72034 0.00022 -0.00033 0.00000 -0.00033 0.72001 A49 0.72216 0.00054 -0.00029 0.00004 -0.00025 0.72191 A50 0.82021 0.00052 0.00003 -0.00004 -0.00001 0.82020 A51 2.08764 0.00081 -0.00060 -0.00037 -0.00096 2.08667 A52 1.48992 0.00014 -0.00044 0.00017 -0.00027 1.48964 A53 0.81143 0.00058 0.00045 0.00000 0.00045 0.81189 A54 1.42203 0.00029 -0.00054 -0.00024 -0.00078 1.42124 A55 1.51820 0.00016 -0.00049 -0.00003 -0.00051 1.51769 A56 2.15877 0.00083 0.00109 -0.00006 0.00103 2.15980 A57 2.24796 0.00067 -0.00017 0.00005 -0.00012 2.24784 A58 2.00589 -0.00015 -0.00068 0.00028 -0.00040 2.00550 A59 2.08665 -0.00013 0.00056 -0.00035 0.00022 2.08687 A60 2.09091 -0.00034 -0.00006 0.00025 0.00020 2.09111 A61 0.89412 0.00041 -0.00018 -0.00003 -0.00021 0.89391 A62 1.00220 0.00042 -0.00045 -0.00017 -0.00062 1.00158 A63 1.71112 0.00008 -0.00035 -0.00008 -0.00042 1.71070 A64 0.75148 0.00027 -0.00031 -0.00002 -0.00033 0.75114 A65 0.99771 0.00035 -0.00047 -0.00017 -0.00064 0.99707 A66 0.92955 0.00028 -0.00059 -0.00035 -0.00094 0.92861 A67 1.51411 0.00008 0.00035 0.00025 0.00060 1.51471 A68 1.89944 0.00009 -0.00055 -0.00011 -0.00066 1.89878 A69 0.75074 0.00021 -0.00015 -0.00001 -0.00016 0.75059 A70 2.12280 0.00034 0.00039 0.00019 0.00058 2.12338 A71 1.69631 -0.00035 -0.00055 0.00005 -0.00051 1.69580 A72 1.89978 0.00023 0.00036 -0.00008 0.00027 1.90005 A73 1.88905 -0.00036 -0.00098 -0.00010 -0.00109 1.88797 A74 1.51766 0.00014 0.00050 -0.00012 0.00038 1.51804 A75 2.05863 0.00008 -0.00057 0.00029 -0.00027 2.05836 A76 2.13182 -0.00026 -0.00032 -0.00019 -0.00051 2.13130 A77 2.06261 0.00008 0.00075 -0.00004 0.00070 2.06331 A78 0.80433 0.00027 0.00040 0.00003 0.00043 0.80476 A79 0.81535 0.00030 -0.00006 -0.00004 -0.00010 0.81526 A80 2.22501 0.00044 0.00099 0.00029 0.00128 2.22630 A81 0.72017 0.00022 -0.00031 0.00010 -0.00020 0.71996 A82 2.14919 0.00022 0.00032 -0.00011 0.00021 2.14940 A83 1.50412 0.00016 -0.00004 0.00008 0.00004 1.50416 A84 1.39110 0.00018 0.00100 0.00009 0.00109 1.39219 A85 1.47305 0.00014 0.00135 0.00050 0.00185 1.47490 A86 2.05516 0.00039 0.00033 -0.00003 0.00029 2.05546 A87 2.09920 -0.00016 0.00062 -0.00001 0.00061 2.09981 A88 2.09733 -0.00004 -0.00060 -0.00012 -0.00072 2.09661 A89 2.01141 -0.00004 -0.00066 0.00012 -0.00054 2.01088 D1 2.91112 -0.00053 0.00075 0.00047 0.00122 2.91234 D2 -0.49292 -0.00103 -0.00125 0.00018 -0.00107 -0.49400 D3 -1.34441 -0.00062 -0.00225 -0.00031 -0.00256 -1.34697 D4 -1.68308 -0.00073 -0.00250 -0.00044 -0.00294 -1.68602 D5 0.25588 0.00077 0.00116 0.00043 0.00159 0.25747 D6 3.13503 0.00027 -0.00084 0.00013 -0.00071 3.13432 D7 2.28354 0.00067 -0.00183 -0.00036 -0.00219 2.28135 D8 1.94487 0.00057 -0.00209 -0.00048 -0.00257 1.94230 D9 -1.63255 0.00020 0.00280 0.00093 0.00373 -1.62882 D10 1.24660 -0.00030 0.00080 0.00063 0.00143 1.24803 D11 0.39511 0.00010 -0.00020 0.00014 -0.00005 0.39506 D12 0.05644 0.00000 -0.00045 0.00002 -0.00044 0.05601 D13 -2.29204 -0.00001 0.00332 0.00078 0.00409 -2.28795 D14 0.58710 -0.00051 0.00132 0.00048 0.00180 0.58890 D15 -0.26438 -0.00011 0.00032 -0.00001 0.00031 -0.26407 D16 -0.60305 -0.00021 0.00007 -0.00014 -0.00007 -0.60312 D17 -2.55290 0.00005 -0.00020 0.00020 -0.00001 -2.55291 D18 -3.00603 0.00007 -0.00021 0.00006 -0.00016 -3.00619 D19 -2.13679 0.00009 0.00008 0.00050 0.00057 -2.13622 D20 -2.08269 0.00012 -0.00059 0.00018 -0.00041 -2.08310 D21 -2.53582 0.00015 -0.00060 0.00004 -0.00056 -2.53638 D22 -1.66658 0.00016 -0.00031 0.00048 0.00017 -1.66641 D23 -3.09461 -0.00012 -0.00054 0.00004 -0.00050 -3.09511 D24 2.73545 -0.00010 -0.00055 -0.00010 -0.00065 2.73480 D25 -2.67850 -0.00008 -0.00026 0.00034 0.00008 -2.67842 D26 -2.02007 -0.00028 0.00053 -0.00010 0.00042 -2.01965 D27 -3.10458 0.00018 -0.00022 -0.00030 -0.00051 -3.10509 D28 0.46504 0.00076 0.00047 -0.00059 -0.00012 0.46492 D29 -1.23538 0.00037 -0.00233 -0.00092 -0.00325 -1.23863 D30 -0.22606 -0.00033 -0.00218 -0.00062 -0.00280 -0.22885 D31 -2.93962 0.00026 -0.00149 -0.00091 -0.00240 -2.94202 D32 1.64315 -0.00014 -0.00430 -0.00124 -0.00554 1.63761 D33 -2.26066 -0.00049 0.00066 0.00001 0.00067 -2.25999 D34 1.30897 0.00010 0.00135 -0.00029 0.00106 1.31003 D35 -0.39145 -0.00030 -0.00146 -0.00061 -0.00207 -0.39352 D36 -1.91865 -0.00028 0.00054 0.00010 0.00064 -1.91801 D37 1.65097 0.00030 0.00123 -0.00020 0.00104 1.65201 D38 -0.04944 -0.00010 -0.00158 -0.00052 -0.00210 -0.05154 D39 2.46031 0.00004 0.00086 0.00038 0.00124 2.46155 D40 1.44745 -0.00018 0.00154 0.00030 0.00183 1.44928 D41 1.99042 0.00004 0.00183 0.00006 0.00189 1.99231 D42 -1.66607 0.00017 -0.00035 0.00032 -0.00003 -1.66610 D43 -2.67894 -0.00005 0.00032 0.00024 0.00056 -2.67838 D44 -2.13596 0.00017 0.00061 0.00000 0.00061 -2.13535 D45 -2.08137 0.00012 -0.00108 -0.00009 -0.00117 -2.08255 D46 -3.09424 -0.00010 -0.00041 -0.00018 -0.00058 -3.09482 D47 -2.55126 0.00012 -0.00012 -0.00041 -0.00053 -2.55179 D48 -2.53436 0.00013 -0.00122 -0.00019 -0.00141 -2.53577 D49 2.73596 -0.00008 -0.00055 -0.00028 -0.00083 2.73514 D50 -3.00425 0.00013 -0.00026 -0.00051 -0.00077 -3.00502 D51 -0.94033 0.00050 -0.00095 0.00023 -0.00072 -0.94106 D52 2.42229 0.00000 0.00054 0.00018 0.00071 2.42300 D53 -2.42780 0.00003 -0.00006 -0.00041 -0.00047 -2.42827 D54 3.13499 0.00001 -0.00014 0.00036 0.00022 3.13521 D55 1.71077 -0.00008 -0.00049 0.00031 -0.00018 1.71059 D56 -3.13932 -0.00005 -0.00109 -0.00028 -0.00136 -3.14068 D57 2.42347 -0.00006 -0.00117 0.00049 -0.00068 2.42279 D58 -3.14077 -0.00002 -0.00036 -0.00010 -0.00046 -3.14123 D59 -1.70768 0.00002 -0.00096 -0.00068 -0.00165 -1.70933 D60 -2.42807 0.00000 -0.00104 0.00008 -0.00096 -2.42903 D61 2.68727 0.00011 -0.00086 -0.00035 -0.00121 2.68606 D62 1.67109 0.00009 -0.00023 -0.00051 -0.00074 1.67035 D63 2.14190 0.00010 0.00115 0.00020 0.00135 2.14325 D64 -1.45007 0.00004 -0.00166 -0.00058 -0.00224 -1.45231 D65 -2.46625 0.00001 -0.00103 -0.00074 -0.00177 -2.46802 D66 -1.99544 0.00002 0.00034 -0.00003 0.00032 -1.99512 D67 3.10020 -0.00011 -0.00083 -0.00034 -0.00117 3.09903 D68 2.08402 -0.00014 -0.00021 -0.00050 -0.00070 2.08332 D69 2.55483 -0.00012 0.00117 0.00022 0.00139 2.55622 D70 -2.72807 0.00000 -0.00088 -0.00020 -0.00107 -2.72914 D71 2.53894 -0.00002 -0.00025 -0.00036 -0.00061 2.53833 D72 3.00975 -0.00001 0.00112 0.00036 0.00149 3.01124 D73 2.55589 -0.00014 0.00083 -0.00001 0.00082 2.55671 D74 3.01117 -0.00002 0.00063 0.00005 0.00069 3.01186 D75 2.14216 0.00011 0.00133 0.00003 0.00137 2.14352 D76 -1.99708 0.00010 0.00056 0.00035 0.00091 -1.99617 D77 3.10065 -0.00012 -0.00096 -0.00045 -0.00141 3.09924 D78 -2.72725 0.00000 -0.00115 -0.00039 -0.00154 -2.72879 D79 2.68692 0.00012 -0.00045 -0.00041 -0.00086 2.68606 D80 -1.45232 0.00012 -0.00123 -0.00009 -0.00131 -1.45363 D81 2.08454 -0.00017 -0.00057 -0.00043 -0.00100 2.08354 D82 2.53983 -0.00005 -0.00077 -0.00037 -0.00113 2.53869 D83 1.67081 0.00008 -0.00007 -0.00039 -0.00045 1.67036 D84 -2.46843 0.00008 -0.00084 -0.00006 -0.00091 -2.46934 D85 -2.01197 -0.00011 -0.00085 -0.00049 -0.00134 -2.01331 D86 -0.96296 0.00027 0.00087 0.00067 0.00154 -0.96142 D87 0.39634 0.00017 -0.00048 -0.00019 -0.00067 0.39567 D88 0.05737 0.00008 -0.00050 -0.00032 -0.00083 0.05654 D89 -1.62516 0.00009 -0.00032 -0.00024 -0.00056 -1.62572 D90 1.25027 -0.00032 -0.00082 0.00002 -0.00081 1.24946 D91 -1.34858 -0.00071 -0.00092 0.00045 -0.00047 -1.34904 D92 -1.68754 -0.00079 -0.00094 0.00032 -0.00063 -1.68817 D93 2.91311 -0.00078 -0.00076 0.00040 -0.00035 2.91276 D94 -0.49464 -0.00119 -0.00126 0.00066 -0.00060 -0.49525 D95 2.28125 0.00077 -0.00035 -0.00005 -0.00040 2.28085 D96 1.94229 0.00069 -0.00037 -0.00019 -0.00056 1.94173 D97 0.25975 0.00070 -0.00019 -0.00010 -0.00029 0.25947 D98 3.13519 0.00029 -0.00069 0.00015 -0.00054 3.13465 D99 -0.39282 -0.00028 -0.00070 -0.00040 -0.00109 -0.39391 D100 -2.25679 -0.00056 -0.00143 -0.00042 -0.00185 -2.25864 D101 1.31098 0.00008 0.00045 -0.00044 0.00001 1.31099 D102 -0.05039 -0.00007 -0.00098 -0.00040 -0.00138 -0.05178 D103 -1.91436 -0.00035 -0.00172 -0.00042 -0.00214 -1.91650 D104 1.65341 0.00029 0.00016 -0.00044 -0.00028 1.65313 D105 -1.23943 0.00052 0.00012 -0.00048 -0.00036 -1.23979 D106 -3.10340 0.00024 -0.00062 -0.00050 -0.00112 -3.10451 D107 0.46437 0.00089 0.00126 -0.00052 0.00074 0.46512 D108 1.63543 0.00011 -0.00057 -0.00018 -0.00075 1.63467 D109 -0.22854 -0.00017 -0.00131 -0.00020 -0.00151 -0.23006 D110 -2.94396 0.00048 0.00057 -0.00022 0.00035 -2.94361 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008319 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.657981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439898 0.170300 -0.103039 2 1 0 -0.399828 0.211174 0.968610 3 1 0 0.456263 0.490103 -0.601735 4 6 0 -1.664038 0.276864 -0.746930 5 1 0 -1.662359 0.449258 -1.809017 6 6 0 -2.837904 -0.125819 -0.155731 7 1 0 -3.765547 -0.061300 -0.693238 8 1 0 -2.928781 -0.130216 0.912938 9 6 0 -0.153900 -2.006276 -0.204819 10 1 0 -0.061603 -2.032227 -1.273682 11 1 0 0.773352 -2.088242 0.331490 12 6 0 -1.334526 -2.425798 0.390750 13 1 0 -1.330782 -2.594646 1.453416 14 6 0 -2.547961 -2.335268 -0.248727 15 1 0 -3.448650 -2.637251 0.252423 16 1 0 -2.594257 -2.350174 -1.320146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073176 0.000000 3 H 1.074280 1.810159 0.000000 4 C 1.387252 2.132046 2.135938 0.000000 5 H 2.117213 3.060372 2.438803 1.075988 0.000000 6 C 2.416795 2.705905 3.380802 1.374639 2.108548 7 H 3.385545 3.763516 4.258650 2.129221 2.434960 8 H 2.705006 2.552499 3.759994 2.126136 3.057557 9 C 2.197644 2.520813 2.600337 2.790543 3.298264 10 H 2.522824 3.189846 2.661174 2.859574 3.001128 11 H 2.600347 2.658869 2.760311 3.563367 4.117446 12 C 2.789966 2.856781 3.562924 2.950809 3.634886 13 H 3.295627 2.995721 4.114956 3.632927 4.474234 14 C 3.277656 3.546936 4.139167 2.802278 3.312459 15 H 4.130531 4.233410 5.075261 3.560283 4.119091 16 H 3.532054 4.076080 4.229535 2.845209 2.990694 6 7 8 9 10 6 C 0.000000 7 H 1.074057 0.000000 8 H 1.072534 1.812382 0.000000 9 C 3.277561 4.131039 3.531140 0.000000 10 H 3.548529 4.235644 4.076723 1.073155 0.000000 11 H 4.138800 5.075448 4.228208 1.074310 1.810211 12 C 2.801552 3.560302 2.843242 1.387292 2.132034 13 H 3.309967 4.117530 2.986492 2.116832 3.060098 14 C 2.230332 2.617449 2.521258 2.416960 2.706353 15 H 2.616657 2.762286 2.644195 3.385642 3.763926 16 H 2.522496 2.646485 3.166510 2.705100 2.552957 11 12 13 14 15 11 H 0.000000 12 C 2.135557 0.000000 13 H 2.437734 1.076003 0.000000 14 C 3.380650 1.374610 2.108576 0.000000 15 H 4.258282 2.129171 2.435070 1.074050 0.000000 16 H 3.759961 2.125984 3.057578 1.072523 1.812560 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 -1.068751 -1.210009 -0.253893 2 1 0 -0.904541 -1.276410 -1.312351 3 1 0 -1.362384 -2.129908 0.216896 4 6 0 -1.443551 0.002625 0.306030 5 1 0 -1.808715 -0.000172 1.318156 6 6 0 -1.086265 1.206722 -0.252656 7 1 0 -1.363670 2.128738 0.223298 8 1 0 -0.894663 1.276061 -1.305657 9 6 0 1.069382 -1.209644 0.254069 10 1 0 0.907502 -1.276458 1.312838 11 1 0 1.363523 -2.128989 -0.217554 12 6 0 1.443059 0.003247 -0.306144 13 1 0 1.805545 0.000197 -1.319247 14 6 0 1.086032 1.207258 0.252822 15 1 0 1.362190 2.129288 -0.223813 16 1 0 0.895782 1.276463 1.306065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5586173 3.6352993 2.3179386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3853877616 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614710918 A.U. after 10 cycles Convg = 0.6304D-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 0.002268608 -0.016531850 -0.000707955 2 1 -0.000064869 0.000025938 -0.000032354 3 1 -0.000031370 0.000073950 -0.000008259 4 6 -0.000041359 0.000127205 0.000011547 5 1 0.000029390 -0.000161821 -0.000026070 6 6 0.000901350 -0.007410538 -0.000259973 7 1 0.000005160 0.000050382 0.000011034 8 1 0.000073062 0.000002789 -0.000013407 9 6 -0.002106016 0.016372179 0.000764251 10 1 -0.000064454 0.000060693 -0.000001578 11 1 0.000002561 -0.000021949 -0.000030884 12 6 0.000033707 -0.000039997 0.000023335 13 1 -0.000055992 0.000076312 0.000017394 14 6 -0.001003945 0.007405713 0.000285807 15 1 0.000015167 -0.000070547 -0.000034282 16 1 0.000039000 0.000041540 0.000001396 ------------------------------------------------------------------- Cartesian Forces: Max 0.016531850 RMS 0.003718887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003325397 RMS 0.000533334 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.60D-06 DEPred=-1.66D-06 R= 2.17D+00 SS= 1.41D+00 RLast= 2.18D-02 DXNew= 2.4000D+00 6.5368D-02 Trust test= 2.17D+00 RLast= 2.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00384 0.00845 0.01301 0.01397 0.01897 Eigenvalues --- 0.02143 0.02485 0.02703 0.03510 0.03979 Eigenvalues --- 0.04032 0.04234 0.04565 0.04759 0.05194 Eigenvalues --- 0.05447 0.05644 0.06015 0.06283 0.06656 Eigenvalues --- 0.07166 0.07418 0.09184 0.09511 0.09819 Eigenvalues --- 0.10399 0.24502 0.25303 0.26055 0.26407 Eigenvalues --- 0.26945 0.27696 0.28679 0.29162 0.30271 Eigenvalues --- 0.32115 0.32310 0.33523 0.36492 0.37426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.26734584D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84408 -3.70930 2.43940 -0.83209 0.25791 Iteration 1 RMS(Cart)= 0.00072284 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02801 0.00060 0.00006 -0.00008 -0.00002 2.02799 R2 2.03009 0.00081 0.00003 -0.00002 0.00001 2.03010 R3 2.62153 0.00091 0.00011 -0.00003 0.00007 2.62160 R4 4.15295 -0.00333 -0.00003 0.00000 -0.00003 4.15292 R5 4.76745 -0.00182 -0.00140 -0.00019 -0.00158 4.76586 R6 4.91394 -0.00201 -0.00061 0.00042 -0.00020 4.91375 R7 5.27227 -0.00137 0.00045 0.00000 0.00045 5.27272 R8 6.22783 -0.00073 -0.00044 0.00058 0.00015 6.22798 R9 4.76365 -0.00176 0.00229 0.00007 0.00236 4.76601 R10 5.39853 -0.00050 0.00225 0.00006 0.00231 5.40084 R11 4.91392 -0.00202 -0.00022 0.00024 0.00002 4.91395 R12 2.03332 0.00000 -0.00011 0.00012 0.00001 2.03333 R13 2.59769 0.00057 -0.00009 0.00012 0.00003 2.59772 R14 5.27336 -0.00170 -0.00113 0.00000 -0.00113 5.27223 R15 5.40381 -0.00077 -0.00360 -0.00009 -0.00368 5.40013 R16 5.57622 -0.00055 -0.00036 -0.00009 -0.00045 5.57577 R17 5.29554 -0.00084 -0.00107 -0.00025 -0.00132 5.29422 R18 5.37667 -0.00050 -0.00284 -0.00048 -0.00332 5.37335 R19 2.02967 0.00036 0.00002 -0.00007 -0.00005 2.02962 R20 2.02680 0.00026 0.00005 -0.00009 -0.00004 2.02675 R21 5.29417 -0.00083 -0.00037 0.00005 -0.00032 5.29384 R22 4.21472 -0.00149 -0.00001 0.00000 -0.00001 4.21470 R23 4.94476 -0.00080 0.00136 0.00022 0.00158 4.94634 R24 4.76683 -0.00077 0.00010 -0.00017 -0.00006 4.76677 R25 4.94626 -0.00084 -0.00021 0.00008 -0.00013 4.94613 R26 5.37295 -0.00040 -0.00083 0.00015 -0.00068 5.37227 R27 4.76449 -0.00073 0.00124 0.00023 0.00147 4.76596 R28 2.02797 0.00057 -0.00001 -0.00001 -0.00002 2.02795 R29 2.03015 0.00082 -0.00010 0.00003 -0.00008 2.03008 R30 2.62160 0.00085 0.00012 -0.00009 0.00003 2.62163 R31 2.03335 0.00027 -0.00008 0.00005 -0.00003 2.03332 R32 2.59764 0.00048 0.00018 -0.00012 0.00006 2.59770 R33 2.02966 0.00033 -0.00008 0.00006 -0.00002 2.02964 R34 2.02677 0.00026 -0.00002 0.00003 0.00000 2.02678 A1 2.00542 -0.00007 0.00008 0.00007 0.00015 2.00557 A2 2.08692 -0.00026 -0.00032 -0.00019 -0.00051 2.08641 A3 2.08405 0.00083 0.00154 0.00008 0.00162 2.08567 A4 1.41901 0.00033 0.00156 0.00015 0.00171 1.42072 A5 1.12679 0.00027 0.00086 0.00010 0.00097 1.12776 A6 2.09183 -0.00022 -0.00002 0.00002 0.00000 2.09183 A7 1.49011 0.00013 0.00012 0.00012 0.00024 1.49035 A8 1.51769 0.00017 -0.00040 0.00014 -0.00026 1.51743 A9 2.24805 0.00062 -0.00016 0.00013 -0.00003 2.24802 A10 2.33852 0.00054 -0.00002 0.00014 0.00012 2.33864 A11 2.16035 0.00065 -0.00050 -0.00004 -0.00054 2.15981 A12 1.61593 0.00018 -0.00028 -0.00011 -0.00039 1.61554 A13 0.68585 0.00026 0.00015 -0.00005 0.00010 0.68595 A14 0.72167 0.00053 0.00023 -0.00005 0.00018 0.72185 A15 0.82008 0.00050 -0.00008 -0.00001 -0.00009 0.81999 A16 1.07836 0.00052 0.00016 -0.00005 0.00011 1.07847 A17 0.81184 0.00050 0.00013 -0.00002 0.00011 0.81195 A18 0.82100 0.00037 0.00038 0.00001 0.00039 0.82139 A19 2.05905 0.00002 -0.00011 0.00000 -0.00010 2.05894 A20 2.13107 -0.00020 -0.00048 0.00001 -0.00047 2.13060 A21 1.69534 -0.00024 0.00038 0.00002 0.00040 1.69574 A22 1.88713 -0.00025 0.00016 0.00006 0.00022 1.88735 A23 2.06325 0.00006 0.00017 -0.00002 0.00015 2.06340 A24 1.89864 0.00009 -0.00213 -0.00006 -0.00219 1.89645 A25 1.51745 -0.00010 -0.00233 -0.00007 -0.00240 1.51505 A26 2.12603 0.00014 -0.00234 -0.00014 -0.00248 2.12354 A27 1.90216 0.00006 -0.00235 -0.00016 -0.00251 1.89964 A28 1.52035 -0.00004 -0.00250 -0.00020 -0.00270 1.51766 A29 1.71015 0.00008 0.00006 0.00003 0.00009 1.71024 A30 1.89780 0.00013 0.00020 0.00008 0.00029 1.89809 A31 0.89375 0.00041 0.00004 -0.00001 0.00003 0.89378 A32 1.00111 0.00041 -0.00024 0.00006 -0.00018 1.00093 A33 0.75080 0.00030 0.00016 -0.00001 0.00015 0.75095 A34 0.99656 0.00039 -0.00011 0.00000 -0.00012 0.99644 A35 0.92795 0.00030 -0.00059 0.00005 -0.00054 0.92741 A36 0.75029 0.00020 0.00006 0.00005 0.00011 0.75040 A37 2.09984 -0.00017 0.00021 0.00009 0.00030 2.10014 A38 2.09680 0.00001 -0.00063 -0.00007 -0.00069 2.09611 A39 2.15024 0.00018 -0.00064 -0.00017 -0.00082 2.14942 A40 2.01054 -0.00005 0.00040 -0.00004 0.00036 2.01090 A41 2.22737 0.00037 0.00001 0.00004 0.00005 2.22742 A42 1.50488 0.00014 -0.00073 0.00005 -0.00069 1.50419 A43 1.47604 0.00010 0.00066 0.00009 0.00074 1.47678 A44 1.39069 0.00018 0.00164 0.00018 0.00182 1.39251 A45 2.05389 0.00041 0.00083 0.00018 0.00102 2.05490 A46 0.80498 0.00025 0.00010 -0.00007 0.00003 0.80501 A47 0.81520 0.00027 -0.00013 0.00002 -0.00012 0.81508 A48 0.72001 0.00022 -0.00015 0.00001 -0.00014 0.71987 A49 0.72191 0.00054 -0.00011 -0.00003 -0.00013 0.72178 A50 0.82020 0.00052 -0.00007 -0.00007 -0.00014 0.82006 A51 2.08667 0.00081 -0.00096 -0.00012 -0.00108 2.08559 A52 1.48964 0.00015 0.00024 0.00031 0.00054 1.49019 A53 0.81189 0.00057 0.00015 -0.00002 0.00013 0.81201 A54 1.42124 0.00029 -0.00043 -0.00008 -0.00051 1.42073 A55 1.51769 0.00017 -0.00057 0.00021 -0.00035 1.51734 A56 2.15980 0.00083 0.00024 -0.00001 0.00022 2.16003 A57 2.24784 0.00068 -0.00009 0.00023 0.00014 2.24798 A58 2.00550 -0.00013 0.00041 -0.00013 0.00029 2.00578 A59 2.08687 -0.00015 -0.00055 -0.00002 -0.00057 2.08630 A60 2.09111 -0.00034 0.00053 0.00006 0.00059 2.09170 A61 0.89391 0.00042 -0.00013 0.00001 -0.00012 0.89379 A62 1.00158 0.00042 -0.00048 -0.00003 -0.00050 1.00107 A63 1.71070 0.00008 -0.00027 -0.00006 -0.00033 1.71037 A64 0.75114 0.00028 -0.00016 -0.00006 -0.00022 0.75093 A65 0.99707 0.00035 -0.00049 -0.00008 -0.00057 0.99650 A66 0.92861 0.00028 -0.00089 -0.00011 -0.00100 0.92761 A67 1.51471 0.00009 -0.00039 0.00036 -0.00003 1.51468 A68 1.89878 0.00008 -0.00040 -0.00011 -0.00051 1.89827 A69 0.75059 0.00022 -0.00007 -0.00001 -0.00008 0.75051 A70 2.12338 0.00034 -0.00044 0.00023 -0.00021 2.12317 A71 1.69580 -0.00034 -0.00031 0.00006 -0.00024 1.69556 A72 1.90005 0.00022 -0.00067 0.00004 -0.00063 1.89942 A73 1.88797 -0.00035 -0.00062 -0.00002 -0.00064 1.88732 A74 1.51804 0.00013 -0.00072 0.00006 -0.00065 1.51738 A75 2.05836 0.00009 0.00022 0.00022 0.00044 2.05880 A76 2.13130 -0.00025 -0.00082 0.00001 -0.00080 2.13050 A77 2.06331 0.00007 0.00043 -0.00018 0.00025 2.06356 A78 0.80476 0.00027 0.00016 0.00005 0.00021 0.80497 A79 0.81526 0.00030 -0.00012 0.00000 -0.00012 0.81514 A80 2.22630 0.00043 0.00101 0.00018 0.00119 2.22748 A81 0.71996 0.00023 0.00004 -0.00006 -0.00002 0.71994 A82 2.14940 0.00023 -0.00017 0.00003 -0.00014 2.14926 A83 1.50416 0.00016 0.00004 0.00009 0.00013 1.50429 A84 1.39219 0.00016 0.00080 -0.00004 0.00075 1.39294 A85 1.47490 0.00013 0.00176 0.00016 0.00192 1.47682 A86 2.05546 0.00038 0.00012 -0.00014 -0.00003 2.05543 A87 2.09981 -0.00017 0.00055 -0.00016 0.00039 2.10020 A88 2.09661 -0.00003 -0.00080 0.00012 -0.00069 2.09592 A89 2.01088 -0.00003 -0.00004 0.00002 -0.00001 2.01086 D1 2.91234 -0.00053 0.00157 0.00007 0.00163 2.91397 D2 -0.49400 -0.00102 -0.00016 0.00002 -0.00015 -0.49414 D3 -1.34697 -0.00060 -0.00105 -0.00011 -0.00116 -1.34813 D4 -1.68602 -0.00071 -0.00138 -0.00013 -0.00151 -1.68753 D5 0.25747 0.00076 0.00213 0.00029 0.00242 0.25989 D6 3.13432 0.00027 0.00040 0.00024 0.00064 3.13496 D7 2.28135 0.00068 -0.00049 0.00011 -0.00038 2.28097 D8 1.94230 0.00058 -0.00082 0.00009 -0.00073 1.94157 D9 -1.62882 0.00017 0.00314 0.00010 0.00324 -1.62558 D10 1.24803 -0.00032 0.00141 0.00005 0.00146 1.24949 D11 0.39506 0.00010 0.00052 -0.00008 0.00045 0.39550 D12 0.05601 -0.00001 0.00020 -0.00010 0.00010 0.05611 D13 -2.28795 -0.00004 0.00249 0.00017 0.00266 -2.28529 D14 0.58890 -0.00053 0.00076 0.00012 0.00088 0.58978 D15 -0.26407 -0.00011 -0.00013 -0.00001 -0.00014 -0.26421 D16 -0.60312 -0.00021 -0.00046 -0.00003 -0.00049 -0.60361 D17 -2.55291 0.00007 -0.00013 -0.00009 -0.00023 -2.55313 D18 -3.00619 0.00009 -0.00043 -0.00008 -0.00051 -3.00669 D19 -2.13622 0.00011 0.00053 0.00002 0.00055 -2.13567 D20 -2.08310 0.00013 0.00062 -0.00013 0.00049 -2.08261 D21 -2.53638 0.00015 0.00033 -0.00012 0.00021 -2.53617 D22 -1.66641 0.00017 0.00129 -0.00002 0.00126 -1.66515 D23 -3.09511 -0.00013 0.00031 -0.00008 0.00023 -3.09487 D24 2.73480 -0.00010 0.00002 -0.00006 -0.00005 2.73475 D25 -2.67842 -0.00009 0.00097 0.00003 0.00101 -2.67741 D26 -2.01965 -0.00029 -0.00059 -0.00005 -0.00064 -2.02029 D27 -3.10509 0.00019 -0.00100 -0.00012 -0.00112 -3.10622 D28 0.46492 0.00076 -0.00105 -0.00004 -0.00109 0.46383 D29 -1.23863 0.00038 -0.00240 -0.00012 -0.00252 -1.24115 D30 -0.22885 -0.00031 -0.00278 -0.00017 -0.00295 -0.23180 D31 -2.94202 0.00027 -0.00282 -0.00009 -0.00291 -2.94493 D32 1.63761 -0.00011 -0.00418 -0.00017 -0.00434 1.63327 D33 -2.25999 -0.00049 -0.00032 -0.00010 -0.00042 -2.26041 D34 1.31003 0.00008 -0.00036 -0.00002 -0.00039 1.30964 D35 -0.39352 -0.00030 -0.00172 -0.00010 -0.00182 -0.39534 D36 -1.91801 -0.00029 -0.00016 -0.00012 -0.00028 -1.91829 D37 1.65201 0.00028 -0.00020 -0.00005 -0.00025 1.65176 D38 -0.05154 -0.00009 -0.00156 -0.00012 -0.00168 -0.05322 D39 2.46155 0.00004 0.00121 0.00012 0.00133 2.46288 D40 1.44928 -0.00019 0.00140 0.00011 0.00151 1.45079 D41 1.99231 0.00003 0.00022 0.00004 0.00026 1.99257 D42 -1.66610 0.00018 0.00060 0.00009 0.00069 -1.66541 D43 -2.67838 -0.00005 0.00080 0.00007 0.00087 -2.67750 D44 -2.13535 0.00018 -0.00038 0.00001 -0.00038 -2.13573 D45 -2.08255 0.00013 -0.00023 -0.00004 -0.00027 -2.08282 D46 -3.09482 -0.00010 -0.00004 -0.00006 -0.00009 -3.09491 D47 -2.55179 0.00013 -0.00122 -0.00012 -0.00134 -2.55313 D48 -2.53577 0.00014 -0.00055 -0.00006 -0.00061 -2.53638 D49 2.73514 -0.00009 -0.00036 -0.00007 -0.00043 2.73471 D50 -3.00502 0.00014 -0.00154 -0.00013 -0.00168 -3.00670 D51 -0.94106 0.00051 0.00046 -0.00010 0.00036 -0.94070 D52 2.42300 -0.00001 0.00050 0.00012 0.00061 2.42362 D53 -2.42827 0.00002 -0.00084 -0.00001 -0.00085 -2.42912 D54 3.13521 0.00002 0.00016 0.00039 0.00054 3.13575 D55 1.71059 -0.00007 0.00078 -0.00002 0.00076 1.71135 D56 -3.14068 -0.00004 -0.00056 -0.00015 -0.00070 -3.14139 D57 2.42279 -0.00005 0.00044 0.00025 0.00069 2.42348 D58 -3.14123 -0.00001 -0.00045 0.00004 -0.00041 3.14154 D59 -1.70933 0.00002 -0.00178 -0.00009 -0.00188 -1.71120 D60 -2.42903 0.00002 -0.00079 0.00031 -0.00048 -2.42952 D61 2.68606 0.00011 -0.00117 -0.00013 -0.00130 2.68477 D62 1.67035 0.00008 -0.00122 -0.00001 -0.00123 1.66912 D63 2.14325 0.00009 0.00139 -0.00003 0.00136 2.14461 D64 -1.45231 0.00004 -0.00198 -0.00017 -0.00215 -1.45446 D65 -2.46802 0.00001 -0.00203 -0.00005 -0.00208 -2.47010 D66 -1.99512 0.00002 0.00058 -0.00008 0.00051 -1.99461 D67 3.09903 -0.00011 -0.00100 -0.00021 -0.00122 3.09782 D68 2.08332 -0.00014 -0.00106 -0.00009 -0.00115 2.08218 D69 2.55622 -0.00014 0.00155 -0.00011 0.00144 2.55766 D70 -2.72914 0.00000 -0.00068 -0.00021 -0.00089 -2.73003 D71 2.53833 -0.00003 -0.00074 -0.00009 -0.00082 2.53751 D72 3.01124 -0.00002 0.00188 -0.00011 0.00176 3.01300 D73 2.55671 -0.00016 0.00080 0.00009 0.00089 2.55760 D74 3.01186 -0.00004 0.00088 0.00011 0.00099 3.01286 D75 2.14352 0.00009 0.00077 0.00022 0.00099 2.14451 D76 -1.99617 0.00010 0.00062 0.00051 0.00113 -1.99504 D77 3.09924 -0.00011 -0.00140 -0.00010 -0.00150 3.09775 D78 -2.72879 0.00000 -0.00131 -0.00008 -0.00139 -2.73018 D79 2.68606 0.00014 -0.00142 0.00003 -0.00140 2.68466 D80 -1.45363 0.00014 -0.00157 0.00032 -0.00126 -1.45489 D81 2.08354 -0.00017 -0.00119 -0.00015 -0.00134 2.08220 D82 2.53869 -0.00005 -0.00110 -0.00013 -0.00123 2.53746 D83 1.67036 0.00008 -0.00122 -0.00002 -0.00124 1.66912 D84 -2.46934 0.00009 -0.00137 0.00027 -0.00110 -2.47043 D85 -2.01331 -0.00010 -0.00174 0.00003 -0.00170 -2.01502 D86 -0.96142 0.00028 0.00157 0.00021 0.00177 -0.95965 D87 0.39567 0.00016 0.00013 -0.00015 -0.00002 0.39565 D88 0.05654 0.00007 -0.00009 -0.00017 -0.00026 0.05628 D89 -1.62572 0.00008 0.00104 -0.00032 0.00072 -1.62500 D90 1.24946 -0.00033 0.00038 -0.00014 0.00025 1.24971 D91 -1.34904 -0.00070 0.00099 -0.00001 0.00098 -1.34807 D92 -1.68817 -0.00078 0.00077 -0.00004 0.00074 -1.68743 D93 2.91276 -0.00077 0.00190 -0.00019 0.00172 2.91447 D94 -0.49525 -0.00118 0.00124 0.00000 0.00124 -0.49401 D95 2.28085 0.00078 -0.00003 0.00021 0.00018 2.28103 D96 1.94173 0.00069 -0.00024 0.00018 -0.00006 1.94167 D97 0.25947 0.00070 0.00088 0.00003 0.00092 0.26038 D98 3.13465 0.00029 0.00022 0.00022 0.00044 3.13509 D99 -0.39391 -0.00028 -0.00121 -0.00022 -0.00142 -0.39534 D100 -2.25864 -0.00055 -0.00160 -0.00024 -0.00183 -2.26047 D101 1.31099 0.00007 -0.00083 -0.00017 -0.00100 1.30999 D102 -0.05178 -0.00007 -0.00128 -0.00022 -0.00150 -0.05328 D103 -1.91650 -0.00034 -0.00167 -0.00024 -0.00191 -1.91841 D104 1.65313 0.00028 -0.00090 -0.00017 -0.00107 1.65205 D105 -1.23979 0.00052 -0.00112 -0.00017 -0.00129 -1.24108 D106 -3.10451 0.00025 -0.00151 -0.00019 -0.00170 -3.10621 D107 0.46512 0.00087 -0.00074 -0.00012 -0.00086 0.46426 D108 1.63467 0.00011 -0.00181 0.00008 -0.00173 1.63294 D109 -0.23006 -0.00016 -0.00220 0.00006 -0.00214 -0.23220 D110 -2.94361 0.00046 -0.00143 0.00012 -0.00131 -2.94492 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006303 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-6.244765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439913 0.170367 -0.102890 2 1 0 -0.400501 0.212617 0.968720 3 1 0 0.456286 0.490052 -0.601604 4 6 0 -1.663990 0.276374 -0.747071 5 1 0 -1.662047 0.445923 -1.809622 6 6 0 -2.837669 -0.125686 -0.155045 7 1 0 -3.765752 -0.060998 -0.691718 8 1 0 -2.927185 -0.129546 0.913717 9 6 0 -0.154268 -2.006241 -0.204669 10 1 0 -0.063068 -2.031397 -1.273634 11 1 0 0.773386 -2.088178 0.330869 12 6 0 -1.334789 -2.425869 0.391071 13 1 0 -1.331479 -2.594330 1.453783 14 6 0 -2.547838 -2.335095 -0.249176 15 1 0 -3.448924 -2.638287 0.250503 16 1 0 -2.592669 -2.349224 -1.320669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073166 0.000000 3 H 1.074284 1.810240 0.000000 4 C 1.387289 2.131762 2.135974 0.000000 5 H 2.117186 3.060247 2.438973 1.075994 0.000000 6 C 2.416527 2.705011 3.380634 1.374653 2.108660 7 H 3.385477 3.762557 4.258800 2.129387 2.435621 8 H 2.703694 2.550340 3.758720 2.125712 3.057501 9 C 2.197629 2.522063 2.600348 2.789945 3.295812 10 H 2.521987 3.190237 2.660650 2.857626 2.996853 11 H 2.600243 2.660549 2.759951 3.562845 4.115179 12 C 2.790205 2.858003 3.563137 2.950569 3.632813 13 H 3.295705 2.996824 4.115110 3.632529 4.472384 14 C 3.277513 3.547557 4.138891 2.801582 3.309634 15 H 4.131292 4.235136 5.075752 3.560393 4.116964 16 H 3.530678 4.075528 4.227845 2.843454 2.986299 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.072512 1.812544 0.000000 9 C 3.277131 4.130860 3.530134 0.000000 10 H 3.547025 4.234497 4.074888 1.073143 0.000000 11 H 4.138502 5.075324 4.227313 1.074270 1.810334 12 C 2.801380 3.560145 2.842883 1.387308 2.131695 13 H 3.309250 4.116629 2.985483 2.117106 3.060158 14 C 2.230325 2.617380 2.522037 2.416465 2.704779 15 H 2.617492 2.762351 2.646856 3.385472 3.762357 16 H 2.522464 2.647203 3.167231 2.703496 2.549923 11 12 13 14 15 11 H 0.000000 12 C 2.135898 0.000000 13 H 2.438766 1.075987 0.000000 14 C 3.380524 1.374643 2.108744 0.000000 15 H 4.258753 2.129424 2.435855 1.074039 0.000000 16 H 3.758463 2.125603 3.057492 1.072524 1.812543 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 -1.069989 -1.209050 -0.253727 2 1 0 -0.907480 -1.275160 -1.312456 3 1 0 -1.364264 -2.128682 0.217191 4 6 0 -1.443058 0.003964 0.306621 5 1 0 -1.805303 0.001651 1.319802 6 6 0 -1.085197 1.207430 -0.253091 7 1 0 -1.361718 2.130115 0.222019 8 1 0 -0.894080 1.275138 -1.306263 9 6 0 1.068232 -1.210296 0.253800 10 1 0 0.905572 -1.275938 1.312511 11 1 0 1.361306 -2.130314 -0.217083 12 6 0 1.443070 0.002138 -0.306669 13 1 0 1.804929 -0.000901 -1.319979 14 6 0 1.086936 1.206097 0.253058 15 1 0 1.364711 2.128435 -0.222014 16 1 0 0.896368 1.273961 1.306331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592887 3.6356832 2.3186163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3986259156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614712738 A.U. after 9 cycles Convg = 0.5390D-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 0.002189114 -0.016452763 -0.000771160 2 1 -0.000020058 -0.000016548 -0.000013652 3 1 -0.000022253 0.000034979 -0.000005975 4 6 -0.000003321 0.000032807 0.000014971 5 1 -0.000005696 -0.000039514 -0.000004919 6 6 0.000958136 -0.007396024 -0.000311731 7 1 -0.000000814 0.000016819 0.000001292 8 1 0.000004093 0.000006472 0.000007328 9 6 -0.002143860 0.016433838 0.000802436 10 1 -0.000000713 0.000003147 -0.000000088 11 1 0.000006795 -0.000037002 -0.000009604 12 6 0.000045759 0.000019780 -0.000012570 13 1 -0.000033286 0.000015797 0.000007502 14 6 -0.000976272 0.007360460 0.000297074 15 1 0.000008765 -0.000003285 0.000002285 16 1 -0.000006387 0.000021038 -0.000003188 ------------------------------------------------------------------- Cartesian Forces: Max 0.016452763 RMS 0.003714660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003324993 RMS 0.000533244 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.82D-06 DEPred=-6.24D-07 R= 2.91D+00 SS= 1.41D+00 RLast= 1.72D-02 DXNew= 2.4000D+00 5.1637D-02 Trust test= 2.91D+00 RLast= 1.72D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00382 0.00735 0.00920 0.01441 0.01902 Eigenvalues --- 0.02155 0.02411 0.02699 0.03502 0.03979 Eigenvalues --- 0.04027 0.04261 0.04533 0.04757 0.05135 Eigenvalues --- 0.05413 0.05550 0.05880 0.06044 0.06554 Eigenvalues --- 0.06834 0.07313 0.09145 0.09514 0.09733 Eigenvalues --- 0.10138 0.24490 0.25269 0.25932 0.26254 Eigenvalues --- 0.26877 0.27687 0.28675 0.29144 0.30276 Eigenvalues --- 0.32089 0.32307 0.33504 0.36464 0.37060 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.11105730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36205 -0.68913 0.51999 -0.21476 0.02184 Iteration 1 RMS(Cart)= 0.00011896 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02799 0.00063 -0.00003 0.00000 -0.00003 2.02796 R2 2.03010 0.00081 -0.00001 0.00000 -0.00001 2.03009 R3 2.62160 0.00089 0.00002 -0.00001 0.00001 2.62161 R4 4.15292 -0.00332 0.00000 0.00000 0.00000 4.15292 R5 4.76586 -0.00181 -0.00021 -0.00007 -0.00028 4.76559 R6 4.91375 -0.00200 0.00005 0.00026 0.00031 4.91406 R7 5.27272 -0.00137 -0.00008 -0.00005 -0.00012 5.27260 R8 6.22798 -0.00072 -0.00005 0.00008 0.00003 6.22801 R9 4.76601 -0.00178 0.00018 -0.00008 0.00010 4.76611 R10 5.40084 -0.00050 -0.00005 -0.00006 -0.00011 5.40074 R11 4.91395 -0.00203 0.00014 0.00009 0.00023 4.91418 R12 2.03333 0.00000 0.00001 -0.00002 0.00000 2.03333 R13 2.59772 0.00056 0.00003 -0.00003 0.00000 2.59771 R14 5.27223 -0.00169 -0.00005 0.00008 0.00004 5.27227 R15 5.40013 -0.00074 -0.00048 0.00013 -0.00035 5.39978 R16 5.57577 -0.00055 -0.00009 -0.00006 -0.00015 5.57561 R17 5.29422 -0.00084 -0.00020 -0.00010 -0.00030 5.29392 R18 5.37335 -0.00049 -0.00047 -0.00022 -0.00069 5.37265 R19 2.02962 0.00036 -0.00002 0.00002 -0.00001 2.02962 R20 2.02675 0.00028 -0.00002 0.00003 0.00001 2.02676 R21 5.29384 -0.00083 -0.00006 0.00000 -0.00006 5.29378 R22 4.21470 -0.00149 0.00000 0.00000 0.00000 4.21470 R23 4.94634 -0.00081 0.00017 0.00001 0.00018 4.94652 R24 4.76677 -0.00077 -0.00002 -0.00013 -0.00015 4.76662 R25 4.94613 -0.00084 0.00009 0.00003 0.00013 4.94626 R26 5.37227 -0.00039 -0.00028 0.00011 -0.00016 5.37211 R27 4.76596 -0.00073 0.00012 0.00012 0.00024 4.76620 R28 2.02795 0.00057 -0.00001 0.00001 0.00000 2.02795 R29 2.03008 0.00082 -0.00002 0.00001 -0.00001 2.03007 R30 2.62163 0.00084 -0.00002 -0.00001 -0.00003 2.62161 R31 2.03332 0.00026 0.00000 0.00000 0.00001 2.03333 R32 2.59770 0.00048 0.00000 0.00004 0.00004 2.59774 R33 2.02964 0.00034 0.00000 -0.00001 -0.00001 2.02963 R34 2.02678 0.00027 0.00000 -0.00001 -0.00001 2.02677 A1 2.00557 -0.00009 0.00014 -0.00003 0.00011 2.00568 A2 2.08641 -0.00023 -0.00016 -0.00002 -0.00018 2.08623 A3 2.08567 0.00081 0.00016 -0.00004 0.00012 2.08579 A4 1.42072 0.00030 0.00022 -0.00003 0.00019 1.42091 A5 1.12776 0.00027 0.00001 0.00000 0.00002 1.12777 A6 2.09183 -0.00022 -0.00006 0.00002 -0.00004 2.09180 A7 1.49035 0.00012 0.00014 0.00002 0.00016 1.49051 A8 1.51743 0.00017 0.00004 0.00006 0.00011 1.51753 A9 2.24802 0.00061 0.00009 0.00006 0.00015 2.24817 A10 2.33864 0.00053 0.00015 0.00006 0.00022 2.33885 A11 2.15981 0.00065 -0.00004 0.00001 -0.00003 2.15979 A12 1.61554 0.00019 -0.00006 -0.00003 -0.00009 1.61545 A13 0.68595 0.00026 0.00006 -0.00001 0.00004 0.68600 A14 0.72185 0.00052 0.00003 -0.00004 -0.00001 0.72184 A15 0.81999 0.00050 -0.00003 0.00002 -0.00001 0.81998 A16 1.07847 0.00052 0.00003 0.00000 0.00003 1.07850 A17 0.81195 0.00050 0.00003 -0.00001 0.00002 0.81197 A18 0.82139 0.00036 0.00011 0.00000 0.00011 0.82150 A19 2.05894 0.00003 -0.00002 0.00004 0.00002 2.05897 A20 2.13060 -0.00020 -0.00008 0.00001 -0.00007 2.13053 A21 1.69574 -0.00024 0.00001 0.00002 0.00003 1.69577 A22 1.88735 -0.00025 0.00000 0.00004 0.00003 1.88738 A23 2.06340 0.00006 0.00005 -0.00007 -0.00002 2.06338 A24 1.89645 0.00010 -0.00025 -0.00002 -0.00027 1.89618 A25 1.51505 -0.00008 -0.00027 -0.00002 -0.00029 1.51476 A26 2.12354 0.00016 -0.00027 -0.00009 -0.00036 2.12319 A27 1.89964 0.00007 -0.00028 -0.00013 -0.00040 1.89924 A28 1.51766 -0.00003 -0.00031 -0.00014 -0.00044 1.51722 A29 1.71024 0.00008 0.00001 0.00002 0.00003 1.71027 A30 1.89809 0.00013 0.00000 0.00006 0.00006 1.89815 A31 0.89378 0.00040 -0.00001 0.00002 0.00001 0.89379 A32 1.00093 0.00041 -0.00002 0.00006 0.00004 1.00097 A33 0.75095 0.00030 0.00000 0.00000 0.00000 0.75095 A34 0.99644 0.00039 -0.00006 0.00004 -0.00003 0.99642 A35 0.92741 0.00031 -0.00011 0.00008 -0.00003 0.92738 A36 0.75040 0.00020 0.00003 0.00004 0.00007 0.75046 A37 2.10014 -0.00017 -0.00001 0.00002 0.00001 2.10015 A38 2.09611 0.00004 -0.00016 0.00005 -0.00011 2.09599 A39 2.14942 0.00019 -0.00013 -0.00004 -0.00017 2.14925 A40 2.01090 -0.00007 0.00016 -0.00008 0.00008 2.01097 A41 2.22742 0.00037 0.00008 0.00003 0.00010 2.22752 A42 1.50419 0.00013 0.00001 0.00000 0.00001 1.50420 A43 1.47678 0.00009 0.00014 0.00001 0.00016 1.47693 A44 1.39251 0.00016 0.00020 0.00005 0.00026 1.39277 A45 2.05490 0.00040 0.00010 0.00007 0.00017 2.05507 A46 0.80501 0.00025 -0.00002 0.00000 -0.00001 0.80499 A47 0.81508 0.00028 0.00000 0.00003 0.00003 0.81511 A48 0.71987 0.00023 0.00000 0.00000 0.00000 0.71987 A49 0.72178 0.00054 0.00000 -0.00001 -0.00001 0.72177 A50 0.82006 0.00053 -0.00005 -0.00001 -0.00006 0.82000 A51 2.08559 0.00082 -0.00012 -0.00004 -0.00016 2.08543 A52 1.49019 0.00015 0.00016 0.00013 0.00029 1.49048 A53 0.81201 0.00057 -0.00002 -0.00001 -0.00003 0.81198 A54 1.42073 0.00029 -0.00002 -0.00006 -0.00008 1.42065 A55 1.51734 0.00018 0.00000 0.00014 0.00015 1.51748 A56 2.16003 0.00083 -0.00005 -0.00003 -0.00009 2.15994 A57 2.24798 0.00068 0.00005 0.00013 0.00019 2.24816 A58 2.00578 -0.00015 0.00010 -0.00010 0.00000 2.00578 A59 2.08630 -0.00014 -0.00017 0.00003 -0.00014 2.08616 A60 2.09170 -0.00035 0.00012 0.00002 0.00015 2.09184 A61 0.89379 0.00041 0.00000 0.00000 0.00000 0.89379 A62 1.00107 0.00043 -0.00007 0.00001 -0.00006 1.00102 A63 1.71037 0.00008 -0.00004 -0.00001 -0.00005 1.71032 A64 0.75093 0.00028 -0.00003 0.00000 -0.00002 0.75090 A65 0.99650 0.00036 -0.00008 -0.00001 -0.00009 0.99641 A66 0.92761 0.00029 -0.00016 0.00000 -0.00016 0.92744 A67 1.51468 0.00009 0.00001 0.00007 0.00008 1.51476 A68 1.89827 0.00009 -0.00007 -0.00001 -0.00007 1.89819 A69 0.75051 0.00022 -0.00001 0.00001 0.00000 0.75051 A70 2.12317 0.00035 -0.00006 0.00004 -0.00003 2.12314 A71 1.69556 -0.00034 0.00003 0.00005 0.00008 1.69564 A72 1.89942 0.00023 -0.00018 -0.00002 -0.00020 1.89923 A73 1.88732 -0.00035 -0.00004 0.00003 -0.00001 1.88732 A74 1.51738 0.00014 -0.00019 -0.00002 -0.00020 1.51718 A75 2.05880 0.00008 0.00018 0.00001 0.00019 2.05899 A76 2.13050 -0.00025 -0.00010 0.00005 -0.00005 2.13045 A77 2.06356 0.00007 -0.00008 -0.00005 -0.00014 2.06342 A78 0.80497 0.00027 0.00001 0.00001 0.00002 0.80499 A79 0.81514 0.00031 -0.00002 0.00001 -0.00001 0.81513 A80 2.22748 0.00042 0.00014 0.00002 0.00016 2.22764 A81 0.71994 0.00023 0.00001 -0.00002 -0.00001 0.71993 A82 2.14926 0.00023 -0.00004 -0.00001 -0.00006 2.14921 A83 1.50429 0.00015 0.00004 -0.00001 0.00003 1.50432 A84 1.39294 0.00015 0.00008 -0.00006 0.00002 1.39296 A85 1.47682 0.00010 0.00023 0.00001 0.00024 1.47705 A86 2.05543 0.00038 0.00000 -0.00008 -0.00008 2.05535 A87 2.10020 -0.00017 -0.00004 -0.00001 -0.00005 2.10015 A88 2.09592 -0.00001 -0.00005 0.00006 0.00002 2.09594 A89 2.01086 -0.00004 0.00006 -0.00003 0.00004 2.01090 D1 2.91397 -0.00054 0.00025 0.00011 0.00036 2.91434 D2 -0.49414 -0.00102 0.00005 0.00003 0.00008 -0.49406 D3 -1.34813 -0.00060 -0.00008 -0.00001 -0.00009 -1.34823 D4 -1.68753 -0.00070 -0.00012 -0.00001 -0.00014 -1.68767 D5 0.25989 0.00074 0.00039 0.00018 0.00057 0.26045 D6 3.13496 0.00026 0.00018 0.00010 0.00028 3.13524 D7 2.28097 0.00068 0.00005 0.00006 0.00011 2.28108 D8 1.94157 0.00058 0.00001 0.00005 0.00006 1.94163 D9 -1.62558 0.00015 0.00041 0.00006 0.00046 -1.62511 D10 1.24949 -0.00032 0.00020 -0.00002 0.00018 1.24968 D11 0.39550 0.00009 0.00007 -0.00007 0.00001 0.39551 D12 0.05611 -0.00001 0.00003 -0.00007 -0.00004 0.05607 D13 -2.28529 -0.00005 0.00027 0.00010 0.00037 -2.28492 D14 0.58978 -0.00053 0.00007 0.00002 0.00009 0.58987 D15 -0.26421 -0.00011 -0.00006 -0.00002 -0.00008 -0.26429 D16 -0.60361 -0.00021 -0.00010 -0.00002 -0.00013 -0.60374 D17 -2.55313 0.00006 -0.00002 -0.00005 -0.00006 -2.55320 D18 -3.00669 0.00008 -0.00006 -0.00004 -0.00011 -3.00680 D19 -2.13567 0.00010 0.00012 -0.00001 0.00011 -2.13556 D20 -2.08261 0.00012 0.00010 -0.00012 -0.00003 -2.08264 D21 -2.53617 0.00014 0.00005 -0.00012 -0.00007 -2.53624 D22 -1.66515 0.00016 0.00023 -0.00008 0.00015 -1.66500 D23 -3.09487 -0.00013 0.00005 -0.00006 -0.00001 -3.09488 D24 2.73475 -0.00011 0.00001 -0.00006 -0.00005 2.73470 D25 -2.67741 -0.00009 0.00019 -0.00002 0.00017 -2.67724 D26 -2.02029 -0.00027 -0.00015 0.00008 -0.00007 -2.02036 D27 -3.10622 0.00020 -0.00017 -0.00004 -0.00021 -3.10643 D28 0.46383 0.00077 -0.00019 0.00002 -0.00017 0.46366 D29 -1.24115 0.00039 -0.00027 -0.00006 -0.00033 -1.24148 D30 -0.23180 -0.00029 -0.00038 -0.00011 -0.00049 -0.23229 D31 -2.94493 0.00029 -0.00041 -0.00004 -0.00045 -2.94538 D32 1.63327 -0.00009 -0.00048 -0.00013 -0.00061 1.63266 D33 -2.26041 -0.00049 -0.00011 -0.00007 -0.00018 -2.26059 D34 1.30964 0.00008 -0.00013 0.00000 -0.00014 1.30950 D35 -0.39534 -0.00029 -0.00021 -0.00009 -0.00029 -0.39564 D36 -1.91829 -0.00029 -0.00008 -0.00009 -0.00017 -1.91846 D37 1.65176 0.00028 -0.00010 -0.00003 -0.00013 1.65163 D38 -0.05322 -0.00009 -0.00018 -0.00011 -0.00029 -0.05351 D39 2.46288 0.00003 0.00020 0.00009 0.00030 2.46318 D40 1.45079 -0.00020 0.00016 0.00009 0.00026 1.45105 D41 1.99257 0.00003 -0.00006 0.00013 0.00007 1.99264 D42 -1.66541 0.00017 0.00017 0.00002 0.00019 -1.66522 D43 -2.67750 -0.00005 0.00013 0.00002 0.00015 -2.67735 D44 -2.13573 0.00018 -0.00009 0.00005 -0.00004 -2.13576 D45 -2.08282 0.00013 0.00002 -0.00005 -0.00002 -2.08284 D46 -3.09491 -0.00010 -0.00001 -0.00005 -0.00006 -3.09497 D47 -2.55313 0.00013 -0.00023 -0.00002 -0.00025 -2.55338 D48 -2.53638 0.00014 -0.00002 -0.00003 -0.00005 -2.53644 D49 2.73471 -0.00009 -0.00006 -0.00003 -0.00009 2.73462 D50 -3.00670 0.00014 -0.00028 0.00000 -0.00028 -3.00698 D51 -0.94070 0.00050 0.00014 -0.00010 0.00005 -0.94065 D52 2.42362 -0.00001 0.00009 0.00007 0.00016 2.42378 D53 -2.42912 0.00004 -0.00016 0.00007 -0.00009 -2.42921 D54 3.13575 0.00002 0.00021 0.00018 0.00039 3.13613 D55 1.71135 -0.00008 0.00018 -0.00009 0.00009 1.71144 D56 -3.14139 -0.00004 -0.00007 -0.00010 -0.00017 -3.14155 D57 2.42348 -0.00006 0.00030 0.00001 0.00031 2.42380 D58 3.14154 -0.00001 -0.00003 0.00001 -0.00002 3.14152 D59 -1.71120 0.00004 -0.00028 0.00000 -0.00028 -1.71148 D60 -2.42952 0.00002 0.00009 0.00011 0.00020 -2.42931 D61 2.68477 0.00012 -0.00017 -0.00002 -0.00020 2.68457 D62 1.66912 0.00009 -0.00020 0.00002 -0.00018 1.66895 D63 2.14461 0.00008 0.00009 0.00003 0.00012 2.14474 D64 -1.45446 0.00006 -0.00029 -0.00002 -0.00031 -1.45476 D65 -2.47010 0.00003 -0.00031 0.00003 -0.00029 -2.47039 D66 -1.99461 0.00002 -0.00003 0.00004 0.00001 -1.99460 D67 3.09782 -0.00011 -0.00017 -0.00009 -0.00026 3.09755 D68 2.08218 -0.00014 -0.00020 -0.00004 -0.00024 2.08193 D69 2.55766 -0.00015 0.00009 -0.00003 0.00005 2.55772 D70 -2.73003 0.00000 -0.00011 -0.00011 -0.00023 -2.73026 D71 2.53751 -0.00002 -0.00014 -0.00007 -0.00021 2.53730 D72 3.01300 -0.00003 0.00015 -0.00005 0.00009 3.01309 D73 2.55760 -0.00016 0.00007 0.00003 0.00010 2.55769 D74 3.01286 -0.00004 0.00011 0.00004 0.00014 3.01300 D75 2.14451 0.00009 0.00007 0.00011 0.00018 2.14469 D76 -1.99504 0.00010 0.00022 0.00014 0.00036 -1.99468 D77 3.09775 -0.00011 -0.00018 -0.00006 -0.00024 3.09751 D78 -2.73018 0.00001 -0.00015 -0.00005 -0.00019 -2.73037 D79 2.68466 0.00014 -0.00018 0.00002 -0.00016 2.68451 D80 -1.45489 0.00015 -0.00003 0.00006 0.00002 -1.45487 D81 2.08220 -0.00016 -0.00020 -0.00003 -0.00023 2.08197 D82 2.53746 -0.00004 -0.00016 -0.00003 -0.00018 2.53728 D83 1.66912 0.00009 -0.00019 0.00004 -0.00015 1.66897 D84 -2.47043 0.00009 -0.00005 0.00008 0.00003 -2.47040 D85 -2.01502 -0.00008 -0.00020 0.00001 -0.00019 -2.01521 D86 -0.95965 0.00026 0.00030 0.00002 0.00032 -0.95933 D87 0.39565 0.00015 -0.00001 -0.00011 -0.00012 0.39552 D88 0.05628 0.00007 -0.00006 -0.00013 -0.00019 0.05609 D89 -1.62500 0.00007 0.00012 -0.00013 -0.00001 -1.62501 D90 1.24971 -0.00033 0.00007 -0.00009 -0.00002 1.24969 D91 -1.34807 -0.00071 0.00019 -0.00003 0.00016 -1.34791 D92 -1.68743 -0.00079 0.00014 -0.00004 0.00010 -1.68734 D93 2.91447 -0.00079 0.00032 -0.00005 0.00027 2.91474 D94 -0.49401 -0.00119 0.00027 -0.00001 0.00026 -0.49374 D95 2.28103 0.00078 0.00006 0.00009 0.00015 2.28118 D96 1.94167 0.00069 0.00001 0.00008 0.00008 1.94175 D97 0.26038 0.00070 0.00018 0.00007 0.00026 0.26064 D98 3.13509 0.00030 0.00014 0.00011 0.00025 3.13534 D99 -0.39534 -0.00028 -0.00022 -0.00007 -0.00029 -0.39563 D100 -2.26047 -0.00054 -0.00021 -0.00004 -0.00025 -2.26072 D101 1.30999 0.00007 -0.00017 -0.00011 -0.00028 1.30971 D102 -0.05328 -0.00007 -0.00021 -0.00007 -0.00028 -0.05356 D103 -1.91841 -0.00033 -0.00020 -0.00004 -0.00024 -1.91865 D104 1.65205 0.00028 -0.00016 -0.00011 -0.00027 1.65178 D105 -1.24108 0.00052 -0.00026 -0.00006 -0.00032 -1.24139 D106 -3.10621 0.00027 -0.00025 -0.00003 -0.00028 -3.10649 D107 0.46426 0.00088 -0.00021 -0.00010 -0.00031 0.46395 D108 1.63294 0.00012 -0.00027 -0.00001 -0.00028 1.63266 D109 -0.23220 -0.00014 -0.00026 0.00002 -0.00024 -0.23244 D110 -2.94492 0.00047 -0.00021 -0.00005 -0.00027 -2.94519 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-3.107642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 -DE/DX = 0.0006 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0008 ! ! R3 R(1,4) 1.3873 -DE/DX = 0.0009 ! ! R4 R(1,9) 2.1976 -DE/DX = -0.0033 ! ! R5 R(1,10) 2.522 -DE/DX = -0.0018 ! ! R6 R(1,11) 2.6002 -DE/DX = -0.002 ! ! R7 R(1,12) 2.7902 -DE/DX = -0.0014 ! ! R8 R(1,13) 3.2957 -DE/DX = -0.0007 ! ! R9 R(2,9) 2.5221 -DE/DX = -0.0018 ! ! R10 R(2,12) 2.858 -DE/DX = -0.0005 ! ! R11 R(3,9) 2.6003 -DE/DX = -0.002 ! ! R12 R(4,5) 1.076 -DE/DX = 0.0 ! ! R13 R(4,6) 1.3747 -DE/DX = 0.0006 ! ! R14 R(4,9) 2.7899 -DE/DX = -0.0017 ! ! R15 R(4,10) 2.8576 -DE/DX = -0.0007 ! ! R16 R(4,12) 2.9506 -DE/DX = -0.0005 ! ! R17 R(4,14) 2.8016 -DE/DX = -0.0008 ! ! R18 R(4,16) 2.8435 -DE/DX = -0.0005 ! ! R19 R(6,7) 1.074 -DE/DX = 0.0004 ! ! R20 R(6,8) 1.0725 -DE/DX = 0.0003 ! ! R21 R(6,12) 2.8014 -DE/DX = -0.0008 ! ! R22 R(6,14) 2.2303 -DE/DX = -0.0015 ! ! R23 R(6,15) 2.6175 -DE/DX = -0.0008 ! ! R24 R(6,16) 2.5225 -DE/DX = -0.0008 ! ! R25 R(7,14) 2.6174 -DE/DX = -0.0008 ! ! R26 R(8,12) 2.8429 -DE/DX = -0.0004 ! ! R27 R(8,14) 2.522 -DE/DX = -0.0007 ! ! R28 R(9,10) 1.0731 -DE/DX = 0.0006 ! ! R29 R(9,11) 1.0743 -DE/DX = 0.0008 ! ! R30 R(9,12) 1.3873 -DE/DX = 0.0008 ! ! R31 R(12,13) 1.076 -DE/DX = 0.0003 ! ! R32 R(12,14) 1.3746 -DE/DX = 0.0005 ! ! R33 R(14,15) 1.074 -DE/DX = 0.0003 ! ! R34 R(14,16) 1.0725 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 114.9106 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.5424 -DE/DX = -0.0002 ! ! A3 A(2,1,10) 119.5001 -DE/DX = 0.0008 ! ! A4 A(2,1,11) 81.4013 -DE/DX = 0.0003 ! ! A5 A(2,1,13) 64.6157 -DE/DX = 0.0003 ! ! A6 A(3,1,4) 119.8533 -DE/DX = -0.0002 ! ! A7 A(3,1,10) 85.3907 -DE/DX = 0.0001 ! ! A8 A(3,1,11) 86.9422 -DE/DX = 0.0002 ! ! A9 A(3,1,12) 128.802 -DE/DX = 0.0006 ! ! A10 A(3,1,13) 133.994 -DE/DX = 0.0005 ! ! A11 A(4,1,11) 123.7483 -DE/DX = 0.0007 ! ! A12 A(4,1,13) 92.5637 -DE/DX = 0.0002 ! ! A13 A(9,1,13) 39.3021 -DE/DX = 0.0003 ! ! A14 A(10,1,11) 41.3587 -DE/DX = 0.0005 ! ! A15 A(10,1,12) 46.9817 -DE/DX = 0.0005 ! ! A16 A(10,1,13) 61.7918 -DE/DX = 0.0005 ! ! A17 A(11,1,12) 46.521 -DE/DX = 0.0005 ! ! A18 A(11,1,13) 47.0621 -DE/DX = 0.0004 ! ! A19 A(1,4,5) 117.9688 -DE/DX = 0.0 ! ! A20 A(1,4,6) 122.0745 -DE/DX = -0.0002 ! ! A21 A(1,4,14) 97.1585 -DE/DX = -0.0002 ! ! A22 A(1,4,16) 108.137 -DE/DX = -0.0002 ! ! A23 A(5,4,6) 118.2241 -DE/DX = 0.0001 ! ! A24 A(5,4,9) 108.6585 -DE/DX = 0.0001 ! ! A25 A(5,4,10) 86.8058 -DE/DX = -0.0001 ! ! A26 A(5,4,12) 121.6701 -DE/DX = 0.0002 ! ! A27 A(5,4,14) 108.8414 -DE/DX = 0.0001 ! ! A28 A(5,4,16) 86.9553 -DE/DX = 0.0 ! ! A29 A(6,4,9) 97.9895 -DE/DX = 0.0001 ! ! A30 A(6,4,10) 108.7523 -DE/DX = 0.0001 ! ! A31 A(9,4,14) 51.2096 -DE/DX = 0.0004 ! ! A32 A(9,4,16) 57.3489 -DE/DX = 0.0004 ! ! A33 A(10,4,12) 43.0261 -DE/DX = 0.0003 ! ! A34 A(10,4,14) 57.092 -DE/DX = 0.0004 ! ! A35 A(10,4,16) 53.1366 -DE/DX = 0.0003 ! ! A36 A(12,4,16) 42.9947 -DE/DX = 0.0002 ! ! A37 A(4,6,7) 120.329 -DE/DX = -0.0002 ! ! A38 A(4,6,8) 120.0981 -DE/DX = 0.0 ! ! A39 A(4,6,15) 123.1528 -DE/DX = 0.0002 ! ! A40 A(7,6,8) 115.2158 -DE/DX = -0.0001 ! ! A41 A(7,6,12) 127.6215 -DE/DX = 0.0004 ! ! A42 A(7,6,15) 86.1837 -DE/DX = 0.0001 ! ! A43 A(7,6,16) 84.6131 -DE/DX = 0.0001 ! ! A44 A(8,6,15) 79.785 -DE/DX = 0.0002 ! ! A45 A(8,6,16) 117.7372 -DE/DX = 0.0004 ! ! A46 A(12,6,15) 46.1234 -DE/DX = 0.0002 ! ! A47 A(12,6,16) 46.7008 -DE/DX = 0.0003 ! ! A48 A(15,6,16) 41.2455 -DE/DX = 0.0002 ! ! A49 A(2,9,3) 41.3549 -DE/DX = 0.0005 ! ! A50 A(2,9,4) 46.9859 -DE/DX = 0.0005 ! ! A51 A(2,9,10) 119.4957 -DE/DX = 0.0008 ! ! A52 A(2,9,11) 85.3813 -DE/DX = 0.0001 ! ! A53 A(3,9,4) 46.5249 -DE/DX = 0.0006 ! ! A54 A(3,9,10) 81.4019 -DE/DX = 0.0003 ! ! A55 A(3,9,11) 86.9369 -DE/DX = 0.0002 ! ! A56 A(3,9,12) 123.7604 -DE/DX = 0.0008 ! ! A57 A(4,9,11) 128.7995 -DE/DX = 0.0007 ! ! A58 A(10,9,11) 114.923 -DE/DX = -0.0001 ! ! A59 A(10,9,12) 119.5363 -DE/DX = -0.0001 ! ! A60 A(11,9,12) 119.8456 -DE/DX = -0.0003 ! ! A61 A(1,12,6) 51.2105 -DE/DX = 0.0004 ! ! A62 A(1,12,8) 57.3573 -DE/DX = 0.0004 ! ! A63 A(1,12,14) 97.997 -DE/DX = 0.0001 ! ! A64 A(2,12,4) 43.0249 -DE/DX = 0.0003 ! ! A65 A(2,12,6) 57.0952 -DE/DX = 0.0004 ! ! A66 A(2,12,8) 53.1479 -DE/DX = 0.0003 ! ! A67 A(2,12,13) 86.7846 -DE/DX = 0.0001 ! ! A68 A(2,12,14) 108.7626 -DE/DX = 0.0001 ! ! A69 A(4,12,8) 43.0009 -DE/DX = 0.0002 ! ! A70 A(4,12,13) 121.6486 -DE/DX = 0.0004 ! ! A71 A(6,12,9) 97.1484 -DE/DX = -0.0003 ! ! A72 A(6,12,13) 108.8289 -DE/DX = 0.0002 ! ! A73 A(8,12,9) 108.1355 -DE/DX = -0.0003 ! ! A74 A(8,12,13) 86.9396 -DE/DX = 0.0001 ! ! A75 A(9,12,13) 117.9605 -DE/DX = 0.0001 ! ! A76 A(9,12,14) 122.0685 -DE/DX = -0.0003 ! ! A77 A(13,12,14) 118.2332 -DE/DX = 0.0001 ! ! A78 A(4,14,7) 46.1212 -DE/DX = 0.0003 ! ! A79 A(4,14,8) 46.7038 -DE/DX = 0.0003 ! ! A80 A(4,14,15) 127.6254 -DE/DX = 0.0004 ! ! A81 A(7,14,8) 41.2497 -DE/DX = 0.0002 ! ! A82 A(7,14,12) 123.1437 -DE/DX = 0.0002 ! ! A83 A(7,14,15) 86.1894 -DE/DX = 0.0002 ! ! A84 A(7,14,16) 79.8096 -DE/DX = 0.0001 ! ! A85 A(8,14,15) 84.6154 -DE/DX = 0.0001 ! ! A86 A(8,14,16) 117.7674 -DE/DX = 0.0004 ! ! A87 A(12,14,15) 120.3327 -DE/DX = -0.0002 ! ! A88 A(12,14,16) 120.0876 -DE/DX = 0.0 ! ! A89 A(15,14,16) 115.2139 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 166.9583 -DE/DX = -0.0005 ! ! D2 D(2,1,4,6) -28.3123 -DE/DX = -0.001 ! ! D3 D(2,1,4,14) -77.2423 -DE/DX = -0.0006 ! ! D4 D(2,1,4,16) -96.6884 -DE/DX = -0.0007 ! ! D5 D(3,1,4,5) 14.8904 -DE/DX = 0.0007 ! ! D6 D(3,1,4,6) 179.6198 -DE/DX = 0.0003 ! ! D7 D(3,1,4,14) 130.6898 -DE/DX = 0.0007 ! ! D8 D(3,1,4,16) 111.2436 -DE/DX = 0.0006 ! ! D9 D(11,1,4,5) -93.1387 -DE/DX = 0.0002 ! ! D10 D(11,1,4,6) 71.5907 -DE/DX = -0.0003 ! ! D11 D(11,1,4,14) 22.6607 -DE/DX = 0.0001 ! ! D12 D(11,1,4,16) 3.2146 -DE/DX = 0.0 ! ! D13 D(13,1,4,5) -130.9376 -DE/DX = -0.0001 ! ! D14 D(13,1,4,6) 33.7918 -DE/DX = -0.0005 ! ! D15 D(13,1,4,14) -15.1382 -DE/DX = -0.0001 ! ! D16 D(13,1,4,16) -34.5843 -DE/DX = -0.0002 ! ! D17 D(3,1,12,6) -146.2838 -DE/DX = 0.0001 ! ! D18 D(3,1,12,8) -172.2708 -DE/DX = 0.0001 ! ! D19 D(3,1,12,14) -122.3648 -DE/DX = 0.0001 ! ! D20 D(10,1,12,6) -119.3249 -DE/DX = 0.0001 ! ! D21 D(10,1,12,8) -145.3119 -DE/DX = 0.0001 ! ! D22 D(10,1,12,14) -95.4058 -DE/DX = 0.0002 ! ! D23 D(11,1,12,6) -177.3232 -DE/DX = -0.0001 ! ! D24 D(11,1,12,8) 156.6897 -DE/DX = -0.0001 ! ! D25 D(11,1,12,14) -153.4042 -DE/DX = -0.0001 ! ! D26 D(1,2,9,12) -115.7542 -DE/DX = -0.0003 ! ! D27 D(1,4,6,7) -177.9732 -DE/DX = 0.0002 ! ! D28 D(1,4,6,8) 26.5757 -DE/DX = 0.0008 ! ! D29 D(1,4,6,15) -71.1127 -DE/DX = 0.0004 ! ! D30 D(5,4,6,7) -13.281 -DE/DX = -0.0003 ! ! D31 D(5,4,6,8) -168.7321 -DE/DX = 0.0003 ! ! D32 D(5,4,6,15) 93.5794 -DE/DX = -0.0001 ! ! D33 D(9,4,6,7) -129.5119 -DE/DX = -0.0005 ! ! D34 D(9,4,6,8) 75.0369 -DE/DX = 0.0001 ! ! D35 D(9,4,6,15) -22.6515 -DE/DX = -0.0003 ! ! D36 D(10,4,6,7) -109.9098 -DE/DX = -0.0003 ! ! D37 D(10,4,6,8) 94.6391 -DE/DX = 0.0003 ! ! D38 D(10,4,6,15) -3.0494 -DE/DX = -0.0001 ! ! D39 D(5,4,9,2) 141.1129 -DE/DX = 0.0 ! ! D40 D(5,4,9,3) 83.1243 -DE/DX = -0.0002 ! ! D41 D(5,4,9,11) 114.1659 -DE/DX = 0.0 ! ! D42 D(6,4,9,2) -95.4211 -DE/DX = 0.0002 ! ! D43 D(6,4,9,3) -153.4097 -DE/DX = -0.0001 ! ! D44 D(6,4,9,11) -122.3681 -DE/DX = 0.0002 ! ! D45 D(14,4,9,2) -119.3368 -DE/DX = 0.0001 ! ! D46 D(14,4,9,3) -177.3254 -DE/DX = -0.0001 ! ! D47 D(14,4,9,11) -146.2838 -DE/DX = 0.0001 ! ! D48 D(16,4,9,2) -145.324 -DE/DX = 0.0001 ! ! D49 D(16,4,9,3) 156.6874 -DE/DX = -0.0001 ! ! D50 D(16,4,9,11) -172.271 -DE/DX = 0.0001 ! ! D51 D(9,4,10,1) -53.8981 -DE/DX = 0.0005 ! ! D52 D(5,4,12,2) 138.8631 -DE/DX = 0.0 ! ! D53 D(5,4,12,8) -139.1784 -DE/DX = 0.0 ! ! D54 D(5,4,12,13) 179.6652 -DE/DX = 0.0 ! ! D55 D(10,4,12,2) 98.0533 -DE/DX = -0.0001 ! ! D56 D(10,4,12,8) -179.9882 -DE/DX = 0.0 ! ! D57 D(10,4,12,13) 138.8554 -DE/DX = -0.0001 ! ! D58 D(16,4,12,2) 179.9969 -DE/DX = 0.0 ! ! D59 D(16,4,12,8) -98.0446 -DE/DX = 0.0 ! ! D60 D(16,4,12,13) -139.201 -DE/DX = 0.0 ! ! D61 D(1,4,14,7) 153.8257 -DE/DX = 0.0001 ! ! D62 D(1,4,14,8) 95.6337 -DE/DX = 0.0001 ! ! D63 D(1,4,14,15) 122.8773 -DE/DX = 0.0001 ! ! D64 D(5,4,14,7) -83.3343 -DE/DX = 0.0001 ! ! D65 D(5,4,14,8) -141.5263 -DE/DX = 0.0 ! ! D66 D(5,4,14,15) -114.2828 -DE/DX = 0.0 ! ! D67 D(9,4,14,7) 177.4919 -DE/DX = -0.0001 ! ! D68 D(9,4,14,8) 119.2999 -DE/DX = -0.0001 ! ! D69 D(9,4,14,15) 146.5434 -DE/DX = -0.0001 ! ! D70 D(10,4,14,7) -156.4194 -DE/DX = 0.0 ! ! D71 D(10,4,14,8) 145.3886 -DE/DX = 0.0 ! ! D72 D(10,4,14,15) 172.6321 -DE/DX = 0.0 ! ! D73 D(7,6,12,1) 146.5395 -DE/DX = -0.0002 ! ! D74 D(7,6,12,2) 172.6239 -DE/DX = 0.0 ! ! D75 D(7,6,12,9) 122.8716 -DE/DX = 0.0001 ! ! D76 D(7,6,12,13) -114.3073 -DE/DX = 0.0001 ! ! D77 D(15,6,12,1) 177.4877 -DE/DX = -0.0001 ! ! D78 D(15,6,12,2) -156.4279 -DE/DX = 0.0 ! ! D79 D(15,6,12,9) 153.8199 -DE/DX = 0.0001 ! ! D80 D(15,6,12,13) -83.359 -DE/DX = 0.0001 ! ! D81 D(16,6,12,1) 119.3014 -DE/DX = -0.0002 ! ! D82 D(16,6,12,2) 145.3859 -DE/DX = 0.0 ! ! D83 D(16,6,12,9) 95.6336 -DE/DX = 0.0001 ! ! D84 D(16,6,12,13) -141.5453 -DE/DX = 0.0001 ! ! D85 D(14,6,16,4) -115.452 -DE/DX = -0.0001 ! ! D86 D(6,8,12,14) -54.9839 -DE/DX = 0.0003 ! ! D87 D(3,9,12,6) 22.669 -DE/DX = 0.0002 ! ! D88 D(3,9,12,8) 3.2247 -DE/DX = 0.0001 ! ! D89 D(3,9,12,13) -93.1056 -DE/DX = 0.0001 ! ! D90 D(3,9,12,14) 71.6031 -DE/DX = -0.0003 ! ! D91 D(10,9,12,6) -77.2385 -DE/DX = -0.0007 ! ! D92 D(10,9,12,8) -96.6827 -DE/DX = -0.0008 ! ! D93 D(10,9,12,13) 166.9869 -DE/DX = -0.0008 ! ! D94 D(10,9,12,14) -28.3044 -DE/DX = -0.0012 ! ! D95 D(11,9,12,6) 130.6935 -DE/DX = 0.0008 ! ! D96 D(11,9,12,8) 111.2493 -DE/DX = 0.0007 ! ! D97 D(11,9,12,13) 14.919 -DE/DX = 0.0007 ! ! D98 D(11,9,12,14) 179.6276 -DE/DX = 0.0003 ! ! D99 D(1,12,14,7) -22.6512 -DE/DX = -0.0003 ! ! D100 D(1,12,14,15) -129.5157 -DE/DX = -0.0005 ! ! D101 D(1,12,14,16) 75.057 -DE/DX = 0.0001 ! ! D102 D(2,12,14,7) -3.0526 -DE/DX = -0.0001 ! ! D103 D(2,12,14,15) -109.917 -DE/DX = -0.0003 ! ! D104 D(2,12,14,16) 94.6557 -DE/DX = 0.0003 ! ! D105 D(9,12,14,7) -71.1084 -DE/DX = 0.0005 ! ! D106 D(9,12,14,15) -177.9728 -DE/DX = 0.0003 ! ! D107 D(9,12,14,16) 26.5999 -DE/DX = 0.0009 ! ! D108 D(13,12,14,7) 93.5604 -DE/DX = 0.0001 ! ! D109 D(13,12,14,15) -13.304 -DE/DX = -0.0001 ! ! D110 D(13,12,14,16) -168.7313 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439913 0.170367 -0.102890 2 1 0 -0.400501 0.212617 0.968720 3 1 0 0.456286 0.490052 -0.601604 4 6 0 -1.663990 0.276374 -0.747071 5 1 0 -1.662047 0.445923 -1.809622 6 6 0 -2.837669 -0.125686 -0.155045 7 1 0 -3.765752 -0.060998 -0.691718 8 1 0 -2.927185 -0.129546 0.913717 9 6 0 -0.154268 -2.006241 -0.204669 10 1 0 -0.063068 -2.031397 -1.273634 11 1 0 0.773386 -2.088178 0.330869 12 6 0 -1.334789 -2.425869 0.391071 13 1 0 -1.331479 -2.594330 1.453783 14 6 0 -2.547838 -2.335095 -0.249176 15 1 0 -3.448924 -2.638287 0.250503 16 1 0 -2.592669 -2.349224 -1.320669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073166 0.000000 3 H 1.074284 1.810240 0.000000 4 C 1.387289 2.131762 2.135974 0.000000 5 H 2.117186 3.060247 2.438973 1.075994 0.000000 6 C 2.416527 2.705011 3.380634 1.374653 2.108660 7 H 3.385477 3.762557 4.258800 2.129387 2.435621 8 H 2.703694 2.550340 3.758720 2.125712 3.057501 9 C 2.197629 2.522063 2.600348 2.789945 3.295812 10 H 2.521987 3.190237 2.660650 2.857626 2.996853 11 H 2.600243 2.660549 2.759951 3.562845 4.115179 12 C 2.790205 2.858003 3.563137 2.950569 3.632813 13 H 3.295705 2.996824 4.115110 3.632529 4.472384 14 C 3.277513 3.547557 4.138891 2.801582 3.309634 15 H 4.131292 4.235136 5.075752 3.560393 4.116964 16 H 3.530678 4.075528 4.227845 2.843454 2.986299 6 7 8 9 10 6 C 0.000000 7 H 1.074030 0.000000 8 H 1.072512 1.812544 0.000000 9 C 3.277131 4.130860 3.530134 0.000000 10 H 3.547025 4.234497 4.074888 1.073143 0.000000 11 H 4.138502 5.075324 4.227313 1.074270 1.810334 12 C 2.801380 3.560145 2.842883 1.387308 2.131695 13 H 3.309250 4.116629 2.985483 2.117106 3.060158 14 C 2.230325 2.617380 2.522037 2.416465 2.704779 15 H 2.617492 2.762351 2.646856 3.385472 3.762357 16 H 2.522464 2.647203 3.167231 2.703496 2.549923 11 12 13 14 15 11 H 0.000000 12 C 2.135898 0.000000 13 H 2.438766 1.075987 0.000000 14 C 3.380524 1.374643 2.108744 0.000000 15 H 4.258753 2.129424 2.435855 1.074039 0.000000 16 H 3.758463 2.125603 3.057492 1.072524 1.812543 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 -1.069989 -1.209050 -0.253727 2 1 0 -0.907480 -1.275160 -1.312456 3 1 0 -1.364264 -2.128682 0.217191 4 6 0 -1.443058 0.003964 0.306621 5 1 0 -1.805303 0.001651 1.319802 6 6 0 -1.085197 1.207430 -0.253091 7 1 0 -1.361718 2.130115 0.222019 8 1 0 -0.894080 1.275138 -1.306263 9 6 0 1.068232 -1.210296 0.253800 10 1 0 0.905572 -1.275938 1.312511 11 1 0 1.361306 -2.130314 -0.217083 12 6 0 1.443070 0.002138 -0.306669 13 1 0 1.804929 -0.000901 -1.319979 14 6 0 1.086936 1.206097 0.253058 15 1 0 1.364711 2.128435 -0.222014 16 1 0 0.896368 1.273961 1.306331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5592887 3.6356832 2.3186163 ********************************************************************** 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 -- -11.17151 -11.17079 -11.16887 -11.16816 -11.15316 Alpha occ. eigenvalues -- -11.15314 -1.08883 -1.03995 -0.93911 -0.87994 Alpha occ. eigenvalues -- -0.75774 -0.74718 -0.65303 -0.63729 -0.60311 Alpha occ. eigenvalues -- -0.57930 -0.52965 -0.51318 -0.50385 -0.49573 Alpha occ. eigenvalues -- -0.47931 -0.30439 -0.29830 Alpha virt. eigenvalues -- 0.15493 0.17070 0.28189 0.28798 0.31345 Alpha virt. eigenvalues -- 0.31838 0.32711 0.32975 0.37686 0.38190 Alpha virt. eigenvalues -- 0.38739 0.38760 0.41730 0.53988 0.53992 Alpha virt. eigenvalues -- 0.58299 0.58714 0.87432 0.88008 0.88629 Alpha virt. eigenvalues -- 0.93194 0.98267 0.99807 1.06048 1.07111 Alpha virt. eigenvalues -- 1.07196 1.08241 1.11500 1.13326 1.18112 Alpha virt. eigenvalues -- 1.24111 1.30040 1.30389 1.31652 1.33935 Alpha virt. eigenvalues -- 1.34769 1.38095 1.40364 1.41014 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51202 1.60729 1.64538 1.65844 Alpha virt. eigenvalues -- 1.75724 1.85818 1.97006 2.22871 2.25997 Alpha virt. eigenvalues -- 2.65329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.299786 0.396276 0.389298 0.430722 -0.040524 -0.105497 2 H 0.396276 0.470725 -0.023682 -0.051608 0.002178 0.000667 3 H 0.389298 -0.023682 0.471871 -0.045892 -0.002118 0.003065 4 C 0.430722 -0.051608 -0.045892 5.270989 0.405753 0.451751 5 H -0.040524 0.002178 -0.002118 0.405753 0.463814 -0.041044 6 C -0.105497 0.000667 0.003065 0.451751 -0.041044 5.300020 7 H 0.003017 -0.000015 -0.000058 -0.046526 -0.002126 0.390328 8 H 0.000509 0.001807 -0.000014 -0.051895 0.002197 0.397917 9 C 0.111073 -0.011753 -0.007072 -0.036107 0.000170 -0.016616 10 H -0.011756 0.000503 -0.000211 -0.003432 0.000251 0.000315 11 H -0.007079 -0.000212 -0.000020 0.000505 -0.000007 0.000124 12 C -0.036076 -0.003430 0.000505 -0.037329 0.000025 -0.033987 13 H 0.000170 0.000251 -0.000007 0.000025 0.000003 0.000088 14 C -0.016603 0.000314 0.000124 -0.033956 0.000087 0.081821 15 H 0.000113 -0.000005 0.000000 0.000463 -0.000006 -0.005580 16 H 0.000305 0.000002 -0.000005 -0.003700 0.000260 -0.010825 7 8 9 10 11 12 1 C 0.003017 0.000509 0.111073 -0.011756 -0.007079 -0.036076 2 H -0.000015 0.001807 -0.011753 0.000503 -0.000212 -0.003430 3 H -0.000058 -0.000014 -0.007072 -0.000211 -0.000020 0.000505 4 C -0.046526 -0.051895 -0.036107 -0.003432 0.000505 -0.037329 5 H -0.002126 0.002197 0.000170 0.000251 -0.000007 0.000025 6 C 0.390328 0.397917 -0.016616 0.000315 0.000124 -0.033987 7 H 0.470026 -0.023504 0.000113 -0.000005 0.000000 0.000464 8 H -0.023504 0.468107 0.000306 0.000002 -0.000005 -0.003707 9 C 0.000113 0.000306 5.299845 0.396277 0.389305 0.430733 10 H -0.000005 0.000002 0.396277 0.470721 -0.023667 -0.051617 11 H 0.000000 -0.000005 0.389305 -0.023667 0.471863 -0.045902 12 C 0.000464 -0.003707 0.430733 -0.051617 -0.045902 5.271016 13 H -0.000007 0.000261 -0.040543 0.002179 -0.002119 0.405752 14 C -0.005580 -0.010841 -0.105522 0.000668 0.003066 0.451734 15 H -0.000052 -0.000240 0.003018 -0.000015 -0.000058 -0.046519 16 H -0.000240 0.000493 0.000503 0.001809 -0.000014 -0.051911 13 14 15 16 1 C 0.000170 -0.016603 0.000113 0.000305 2 H 0.000251 0.000314 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000025 -0.033956 0.000463 -0.003700 5 H 0.000003 0.000087 -0.000006 0.000260 6 C 0.000088 0.081821 -0.005580 -0.010825 7 H -0.000007 -0.005580 -0.000052 -0.000240 8 H 0.000261 -0.010841 -0.000240 0.000493 9 C -0.040543 -0.105522 0.003018 0.000503 10 H 0.002179 0.000668 -0.000015 0.001809 11 H -0.002119 0.003066 -0.000058 -0.000014 12 C 0.405752 0.451734 -0.046519 -0.051911 13 H 0.463840 -0.041034 -0.002127 0.002198 14 C -0.041034 5.300027 0.390323 0.397913 15 H -0.002127 0.390323 0.470030 -0.023507 16 H 0.002198 0.397913 -0.023507 0.468126 Mulliken atomic charges: 1 1 C -0.413735 2 H 0.217979 3 H 0.214216 4 C -0.249764 5 H 0.211087 6 C -0.412546 7 H 0.214166 8 H 0.218606 9 C -0.413731 10 H 0.217977 11 H 0.214219 12 C -0.249751 13 H 0.211068 14 C -0.412543 15 H 0.214162 16 H 0.218592 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018460 4 C -0.038678 6 C 0.020226 9 C 0.018464 12 C -0.038684 14 C 0.020211 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.7873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0018 Z= 0.0000 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9392 YY= -35.6249 ZZ= -36.5931 XY= 0.0066 XZ= -1.9019 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2201 YY= 3.0942 ZZ= 2.1260 XY= 0.0066 XZ= -1.9019 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= 0.2773 ZZZ= -0.0002 XYY= 0.0008 XXY= -0.2942 XXZ= 0.0026 XZZ= 0.0008 YZZ= 0.0229 YYZ= -0.0008 XYZ= -0.0663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0651 YYYY= -307.8030 ZZZZ= -87.1256 XXXY= 0.0470 XXXZ= -13.6359 YYYX= 0.0170 YYYZ= 0.0100 ZZZX= -2.5976 ZZZY= 0.0038 XXYY= -116.8521 XXZZ= -79.1968 YYZZ= -68.7639 XXYZ= 0.0066 YYXZ= -4.1400 ZZXY= 0.0028 N-N= 2.273986259156D+02 E-N=-9.930639659033D+02 KE= 2.311082609670D+02 1|1|UNPC-CHWS-273|FOpt|RHF|3-21G|C6H10|AJG110|04-Mar-2013|0||# opt=mod redundant hf/3-21g geom=connectivity||freeze_coordinate_method_part_1| |0,1|C,-0.4399126798,0.1703672118,-0.1028898398|H,-0.4005005999,0.2126 16847,0.9687196113|H,0.4562857431,0.4900521452,-0.6016042399|C,-1.6639 897044,0.2763743548,-0.7470714677|H,-1.6620470225,0.4459227988,-1.8096 215269|C,-2.8376690316,-0.1256861955,-0.1550452972|H,-3.7657522211,-0. 0609977778,-0.691718431|H,-2.927185224,-0.1295459311,0.9137172409|C,-0 .1542677628,-2.0062407913,-0.2046693895|H,-0.0630679979,-2.0313966164, -1.273634492|H,0.7733856887,-2.0881779502,0.3308687246|C,-1.3347889074 ,-2.4258688179,0.3910706638|H,-1.331478888,-2.5943295487,1.4537828604| C,-2.5478378369,-2.3350950283,-0.2491758408|H,-3.4489238563,-2.6382872 672,0.2505029427|H,-2.5926687992,-2.3492244431,-1.3206688492||Version= EM64W-G09RevC.01|State=1-A|HF=-231.6147127|RMSD=5.390e-009|RMSF=3.715e -003|Dipole=-0.0006916,-0.000063,-0.000032|Quadrupole=2.18963,-4.09805 19,1.908422,0.8414525,0.0495251,-0.3165624|PG=C01 [X(C6H10)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 15:42:23 2013.