Entering Link 1 = C:\G09W\l1.exe PID= 1208. 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 27-Nov-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\Chair_ts_opt_2.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; -------------- Chair_ts_opt_c -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.01639 0.60656 0. C 0.35945 0.67269 0.17565 C 1.26085 -0.23952 -0.35659 H -1.67085 1.33735 0.43283 H 0.75267 1.48383 0.76253 H 2.31619 -0.14396 -0.19146 H 0.92553 -1.06918 -0.9505 H -1.46511 -0.18091 -0.57611 C -0.85872 1.94482 -1.75884 C 0.06272 1.04832 -2.28362 C 1.43345 1.12347 -2.07532 H -1.90891 1.84277 -1.94966 H -0.30986 0.24282 -2.89136 H 2.10425 0.40473 -2.50377 H 1.86192 1.90602 -1.47737 H -0.54446 2.76822 -1.14517 The following ModRedundant input section has been read: B 3 11 F B 1 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,4) 1.0722 estimate D2E/DX2 ! ! R3 R(1,8) 1.0739 estimate D2E/DX2 ! ! R4 R(1,9) 2.2157 Frozen ! ! R5 R(1,10) 2.5641 estimate D2E/DX2 ! ! R6 R(1,12) 2.4751 estimate D2E/DX2 ! ! R7 R(1,16) 2.4914 estimate D2E/DX2 ! ! R8 R(2,3) 1.3885 estimate D2E/DX2 ! ! R9 R(2,5) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.6162 estimate D2E/DX2 ! ! R11 R(2,10) 2.5054 estimate D2E/DX2 ! ! R12 R(2,11) 2.5345 estimate D2E/DX2 ! ! R13 R(2,15) 2.5517 estimate D2E/DX2 ! ! R14 R(2,16) 2.6368 estimate D2E/DX2 ! ! R15 R(3,6) 1.0724 estimate D2E/DX2 ! ! R16 R(3,7) 1.074 estimate D2E/DX2 ! ! R17 R(3,10) 2.6091 estimate D2E/DX2 ! ! R18 R(3,11) 2.2004 Frozen ! ! R19 R(3,14) 2.3952 estimate D2E/DX2 ! ! R20 R(3,15) 2.4941 estimate D2E/DX2 ! ! R21 R(4,9) 2.415 estimate D2E/DX2 ! ! R22 R(6,11) 2.4361 estimate D2E/DX2 ! ! R23 R(7,10) 2.6468 estimate D2E/DX2 ! ! R24 R(7,11) 2.5161 estimate D2E/DX2 ! ! R25 R(8,9) 2.507 estimate D2E/DX2 ! ! R26 R(8,10) 2.6002 estimate D2E/DX2 ! ! R27 R(9,10) 1.3886 estimate D2E/DX2 ! ! R28 R(9,12) 1.0722 estimate D2E/DX2 ! ! R29 R(9,16) 1.0739 estimate D2E/DX2 ! ! R30 R(10,11) 1.3885 estimate D2E/DX2 ! ! R31 R(10,13) 1.0756 estimate D2E/DX2 ! ! R32 R(11,14) 1.0724 estimate D2E/DX2 ! ! R33 R(11,15) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.4153 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.1157 estimate D2E/DX2 ! ! A3 A(2,1,12) 115.6673 estimate D2E/DX2 ! ! A4 A(4,1,8) 117.4689 estimate D2E/DX2 ! ! A5 A(4,1,10) 119.9315 estimate D2E/DX2 ! ! A6 A(4,1,12) 75.9639 estimate D2E/DX2 ! ! A7 A(4,1,16) 73.1308 estimate D2E/DX2 ! ! A8 A(8,1,12) 78.0532 estimate D2E/DX2 ! ! A9 A(8,1,16) 117.955 estimate D2E/DX2 ! ! A10 A(10,1,12) 50.5175 estimate D2E/DX2 ! ! A11 A(10,1,16) 50.3136 estimate D2E/DX2 ! ! A12 A(12,1,16) 43.3532 estimate D2E/DX2 ! ! A13 A(1,2,3) 124.2952 estimate D2E/DX2 ! ! A14 A(1,2,5) 117.8494 estimate D2E/DX2 ! ! A15 A(1,2,11) 108.4211 estimate D2E/DX2 ! ! A16 A(1,2,15) 121.6341 estimate D2E/DX2 ! ! A17 A(3,2,5) 117.8554 estimate D2E/DX2 ! ! A18 A(3,2,9) 109.7735 estimate D2E/DX2 ! ! A19 A(3,2,16) 123.5489 estimate D2E/DX2 ! ! A20 A(5,2,9) 101.9457 estimate D2E/DX2 ! ! A21 A(5,2,10) 117.7622 estimate D2E/DX2 ! ! A22 A(5,2,11) 101.2766 estimate D2E/DX2 ! ! A23 A(5,2,15) 76.9217 estimate D2E/DX2 ! ! A24 A(5,2,16) 78.4239 estimate D2E/DX2 ! ! A25 A(9,2,11) 56.9148 estimate D2E/DX2 ! ! A26 A(9,2,15) 63.9044 estimate D2E/DX2 ! ! A27 A(10,2,15) 50.3114 estimate D2E/DX2 ! ! A28 A(10,2,16) 49.3504 estimate D2E/DX2 ! ! A29 A(11,2,16) 63.8347 estimate D2E/DX2 ! ! A30 A(15,2,16) 59.5509 estimate D2E/DX2 ! ! A31 A(2,3,6) 121.4178 estimate D2E/DX2 ! ! A32 A(2,3,7) 121.1171 estimate D2E/DX2 ! ! A33 A(2,3,14) 113.298 estimate D2E/DX2 ! ! A34 A(6,3,7) 117.4651 estimate D2E/DX2 ! ! A35 A(6,3,10) 121.4408 estimate D2E/DX2 ! ! A36 A(6,3,14) 76.5585 estimate D2E/DX2 ! ! A37 A(6,3,15) 75.8411 estimate D2E/DX2 ! ! A38 A(7,3,14) 79.7463 estimate D2E/DX2 ! ! A39 A(7,3,15) 119.4239 estimate D2E/DX2 ! ! A40 A(10,3,14) 50.7151 estimate D2E/DX2 ! ! A41 A(10,3,15) 49.7722 estimate D2E/DX2 ! ! A42 A(14,3,15) 44.021 estimate D2E/DX2 ! ! A43 A(2,9,4) 50.4472 estimate D2E/DX2 ! ! A44 A(2,9,8) 49.5711 estimate D2E/DX2 ! ! A45 A(2,9,12) 122.7764 estimate D2E/DX2 ! ! A46 A(4,9,8) 43.7164 estimate D2E/DX2 ! ! A47 A(4,9,10) 113.8119 estimate D2E/DX2 ! ! A48 A(4,9,12) 78.9421 estimate D2E/DX2 ! ! A49 A(4,9,16) 76.8607 estimate D2E/DX2 ! ! A50 A(8,9,12) 76.4889 estimate D2E/DX2 ! ! A51 A(8,9,16) 116.827 estimate D2E/DX2 ! ! A52 A(10,9,12) 121.4153 estimate D2E/DX2 ! ! A53 A(10,9,16) 121.1157 estimate D2E/DX2 ! ! A54 A(12,9,16) 117.4689 estimate D2E/DX2 ! ! A55 A(1,10,3) 56.6628 estimate D2E/DX2 ! ! A56 A(1,10,7) 63.3061 estimate D2E/DX2 ! ! A57 A(1,10,11) 106.929 estimate D2E/DX2 ! ! A58 A(1,10,13) 103.2033 estimate D2E/DX2 ! ! A59 A(2,10,7) 49.2357 estimate D2E/DX2 ! ! A60 A(2,10,8) 49.7683 estimate D2E/DX2 ! ! A61 A(2,10,13) 118.9043 estimate D2E/DX2 ! ! A62 A(3,10,8) 63.3503 estimate D2E/DX2 ! ! A63 A(3,10,9) 110.1377 estimate D2E/DX2 ! ! A64 A(3,10,13) 101.9308 estimate D2E/DX2 ! ! A65 A(7,10,8) 58.8402 estimate D2E/DX2 ! ! A66 A(7,10,9) 122.853 estimate D2E/DX2 ! ! A67 A(7,10,13) 78.3687 estimate D2E/DX2 ! ! A68 A(8,10,11) 120.4737 estimate D2E/DX2 ! ! A69 A(8,10,13) 79.2503 estimate D2E/DX2 ! ! A70 A(9,10,11) 124.2952 estimate D2E/DX2 ! ! A71 A(9,10,13) 117.8494 estimate D2E/DX2 ! ! A72 A(11,10,13) 117.8554 estimate D2E/DX2 ! ! A73 A(2,11,6) 51.2596 estimate D2E/DX2 ! ! A74 A(2,11,7) 50.389 estimate D2E/DX2 ! ! A75 A(2,11,14) 120.0449 estimate D2E/DX2 ! ! A76 A(6,11,7) 43.4528 estimate D2E/DX2 ! ! A77 A(6,11,10) 116.46 estimate D2E/DX2 ! ! A78 A(6,11,14) 74.5506 estimate D2E/DX2 ! ! A79 A(6,11,15) 78.6961 estimate D2E/DX2 ! ! A80 A(7,11,14) 73.7896 estimate D2E/DX2 ! ! A81 A(7,11,15) 117.8132 estimate D2E/DX2 ! ! A82 A(10,11,14) 121.4178 estimate D2E/DX2 ! ! A83 A(10,11,15) 121.1171 estimate D2E/DX2 ! ! A84 A(14,11,15) 117.4651 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.9992 estimate D2E/DX2 ! ! D2 D(4,1,2,5) -0.0004 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -114.1474 estimate D2E/DX2 ! ! D4 D(4,1,2,15) -91.4264 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 0.0005 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -179.9991 estimate D2E/DX2 ! ! D7 D(8,1,2,11) 65.8539 estimate D2E/DX2 ! ! D8 D(8,1,2,15) 88.5749 estimate D2E/DX2 ! ! D9 D(12,1,2,3) -91.2494 estimate D2E/DX2 ! ! D10 D(12,1,2,5) 88.751 estimate D2E/DX2 ! ! D11 D(12,1,2,11) -25.396 estimate D2E/DX2 ! ! D12 D(12,1,2,15) -2.675 estimate D2E/DX2 ! ! D13 D(4,1,10,3) 144.9564 estimate D2E/DX2 ! ! D14 D(4,1,10,7) 171.1587 estimate D2E/DX2 ! ! D15 D(4,1,10,11) 115.7212 estimate D2E/DX2 ! ! D16 D(4,1,10,13) -119.3137 estimate D2E/DX2 ! ! D17 D(12,1,10,3) 178.1399 estimate D2E/DX2 ! ! D18 D(12,1,10,7) -155.6579 estimate D2E/DX2 ! ! D19 D(12,1,10,11) 148.9047 estimate D2E/DX2 ! ! D20 D(12,1,10,13) -86.1303 estimate D2E/DX2 ! ! D21 D(16,1,10,3) 120.8649 estimate D2E/DX2 ! ! D22 D(16,1,10,7) 147.0672 estimate D2E/DX2 ! ! D23 D(16,1,10,11) 91.6298 estimate D2E/DX2 ! ! D24 D(16,1,10,13) -143.4052 estimate D2E/DX2 ! ! D25 D(1,2,3,6) -179.9989 estimate D2E/DX2 ! ! D26 D(1,2,3,7) -0.0007 estimate D2E/DX2 ! ! D27 D(1,2,3,14) 91.9226 estimate D2E/DX2 ! ! D28 D(5,2,3,6) 0.0008 estimate D2E/DX2 ! ! D29 D(5,2,3,7) 179.999 estimate D2E/DX2 ! ! D30 D(5,2,3,14) -88.0777 estimate D2E/DX2 ! ! D31 D(9,2,3,6) 116.0261 estimate D2E/DX2 ! ! D32 D(9,2,3,7) -63.9757 estimate D2E/DX2 ! ! D33 D(9,2,3,14) 27.9476 estimate D2E/DX2 ! ! D34 D(16,2,3,6) 94.4804 estimate D2E/DX2 ! ! D35 D(16,2,3,7) -85.5214 estimate D2E/DX2 ! ! D36 D(16,2,3,14) 6.4019 estimate D2E/DX2 ! ! D37 D(3,2,9,4) 148.1549 estimate D2E/DX2 ! ! D38 D(3,2,9,8) 90.0154 estimate D2E/DX2 ! ! D39 D(3,2,9,12) 114.0107 estimate D2E/DX2 ! ! D40 D(5,2,9,4) -86.1433 estimate D2E/DX2 ! ! D41 D(5,2,9,8) -144.2828 estimate D2E/DX2 ! ! D42 D(5,2,9,12) -120.2875 estimate D2E/DX2 ! ! D43 D(11,2,9,4) 178.0764 estimate D2E/DX2 ! ! D44 D(11,2,9,8) 119.937 estimate D2E/DX2 ! ! D45 D(11,2,9,12) 143.9322 estimate D2E/DX2 ! ! D46 D(15,2,9,4) -154.9713 estimate D2E/DX2 ! ! D47 D(15,2,9,8) 146.8893 estimate D2E/DX2 ! ! D48 D(15,2,9,12) 170.8845 estimate D2E/DX2 ! ! D49 D(5,2,10,7) 140.0058 estimate D2E/DX2 ! ! D50 D(5,2,10,8) -139.5208 estimate D2E/DX2 ! ! D51 D(5,2,10,13) 178.7405 estimate D2E/DX2 ! ! D52 D(15,2,10,7) 100.2837 estimate D2E/DX2 ! ! D53 D(15,2,10,8) -179.2429 estimate D2E/DX2 ! ! D54 D(15,2,10,13) 139.0183 estimate D2E/DX2 ! ! D55 D(16,2,10,7) -178.6592 estimate D2E/DX2 ! ! D56 D(16,2,10,8) -98.1858 estimate D2E/DX2 ! ! D57 D(16,2,10,13) -139.9246 estimate D2E/DX2 ! ! D58 D(1,2,11,6) -148.3299 estimate D2E/DX2 ! ! D59 D(1,2,11,7) -91.2937 estimate D2E/DX2 ! ! D60 D(1,2,11,14) -117.4887 estimate D2E/DX2 ! ! D61 D(5,2,11,6) 87.0256 estimate D2E/DX2 ! ! D62 D(5,2,11,7) 144.0617 estimate D2E/DX2 ! ! D63 D(5,2,11,14) 117.8667 estimate D2E/DX2 ! ! D64 D(9,2,11,6) -175.9673 estimate D2E/DX2 ! ! D65 D(9,2,11,7) -118.9311 estimate D2E/DX2 ! ! D66 D(9,2,11,14) -145.1261 estimate D2E/DX2 ! ! D67 D(16,2,11,6) 158.0026 estimate D2E/DX2 ! ! D68 D(16,2,11,7) -144.9612 estimate D2E/DX2 ! ! D69 D(16,2,11,14) -171.1562 estimate D2E/DX2 ! ! D70 D(9,2,16,1) 58.0622 estimate D2E/DX2 ! ! D71 D(6,3,10,1) -144.326 estimate D2E/DX2 ! ! D72 D(6,3,10,8) -171.0219 estimate D2E/DX2 ! ! D73 D(6,3,10,9) -116.5232 estimate D2E/DX2 ! ! D74 D(6,3,10,13) 117.6008 estimate D2E/DX2 ! ! D75 D(14,3,10,1) -175.8804 estimate D2E/DX2 ! ! D76 D(14,3,10,8) 157.4237 estimate D2E/DX2 ! ! D77 D(14,3,10,9) -148.0776 estimate D2E/DX2 ! ! D78 D(14,3,10,13) 86.0464 estimate D2E/DX2 ! ! D79 D(15,3,10,1) -117.5393 estimate D2E/DX2 ! ! D80 D(15,3,10,8) -144.2352 estimate D2E/DX2 ! ! D81 D(15,3,10,9) -89.7365 estimate D2E/DX2 ! ! D82 D(15,3,10,13) 144.3875 estimate D2E/DX2 ! ! D83 D(11,3,15,2) 112.0422 estimate D2E/DX2 ! ! D84 D(3,7,10,11) 55.2992 estimate D2E/DX2 ! ! D85 D(1,8,9,10) 110.3942 estimate D2E/DX2 ! ! D86 D(4,9,10,3) -24.9134 estimate D2E/DX2 ! ! D87 D(4,9,10,7) -2.632 estimate D2E/DX2 ! ! D88 D(4,9,10,11) -88.6327 estimate D2E/DX2 ! ! D89 D(4,9,10,13) 91.3677 estimate D2E/DX2 ! ! D90 D(12,9,10,3) -116.2814 estimate D2E/DX2 ! ! D91 D(12,9,10,7) -94.0001 estimate D2E/DX2 ! ! D92 D(12,9,10,11) 179.9992 estimate D2E/DX2 ! ! D93 D(12,9,10,13) -0.0004 estimate D2E/DX2 ! ! D94 D(16,9,10,3) 63.7199 estimate D2E/DX2 ! ! D95 D(16,9,10,7) 86.0012 estimate D2E/DX2 ! ! D96 D(16,9,10,11) 0.0005 estimate D2E/DX2 ! ! D97 D(16,9,10,13) -179.9991 estimate D2E/DX2 ! ! D98 D(1,10,11,6) 28.0851 estimate D2E/DX2 ! ! D99 D(1,10,11,14) 115.5253 estimate D2E/DX2 ! ! D100 D(1,10,11,15) -64.4765 estimate D2E/DX2 ! ! D101 D(8,10,11,6) 6.3559 estimate D2E/DX2 ! ! D102 D(8,10,11,14) 93.7961 estimate D2E/DX2 ! ! D103 D(8,10,11,15) -86.2057 estimate D2E/DX2 ! ! D104 D(9,10,11,6) 92.5609 estimate D2E/DX2 ! ! D105 D(9,10,11,14) -179.9989 estimate D2E/DX2 ! ! D106 D(9,10,11,15) -0.0007 estimate D2E/DX2 ! ! D107 D(13,10,11,6) -87.4395 estimate D2E/DX2 ! ! D108 D(13,10,11,14) 0.0008 estimate D2E/DX2 ! ! D109 D(13,10,11,15) 179.999 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 -1.016393 0.606557 0.000000 2 6 0 0.359449 0.672692 0.175646 3 6 0 1.260850 -0.239524 -0.356587 4 1 0 -1.670852 1.337351 0.432832 5 1 0 0.752673 1.483827 0.762532 6 1 0 2.316189 -0.143960 -0.191463 7 1 0 0.925531 -1.069185 -0.950495 8 1 0 -1.465113 -0.180909 -0.576112 9 6 0 -0.858725 1.944817 -1.758845 10 6 0 0.062725 1.048318 -2.283617 11 6 0 1.433453 1.123469 -2.075316 12 1 0 -1.908912 1.842775 -1.949665 13 1 0 -0.309858 0.242816 -2.891360 14 1 0 2.104255 0.404727 -2.503769 15 1 0 1.861916 1.906016 -1.477366 16 1 0 -0.544455 2.768222 -1.145169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388585 0.000000 3 C 2.455371 1.388500 0.000000 4 H 1.072249 2.151752 3.421198 0.000000 5 H 2.116756 1.075640 2.116745 2.450231 0.000000 6 H 3.421409 2.151865 1.072445 4.298898 2.450384 7 H 2.735439 2.150064 1.074012 3.800817 3.079320 8 H 1.073945 2.150070 2.735416 1.834505 3.079268 9 C 2.215702 2.616200 3.351160 2.414956 3.027616 10 C 2.564090 2.505417 2.609116 3.235417 3.153526 11 C 3.252058 2.534465 2.200357 3.996656 2.940527 12 H 2.475079 3.321370 4.113546 2.447124 3.816922 13 H 2.998577 3.168484 3.020737 3.755072 4.002500 14 H 4.006001 3.208647 2.395158 4.872868 3.695937 15 H 3.486527 2.551655 2.494147 4.056192 2.534918 16 H 2.491372 2.636824 3.595487 2.409616 2.640367 6 7 8 9 10 6 H 0.000000 7 H 1.834693 0.000000 8 H 3.800996 2.577669 0.000000 9 C 4.110931 3.594608 2.507045 0.000000 10 C 3.297990 2.646784 2.600166 1.388585 0.000000 11 C 2.436083 2.516135 3.514356 2.455371 1.388500 12 H 4.988975 4.184724 2.485740 1.072249 2.151752 13 H 3.786180 2.648488 2.621933 2.116756 1.075640 14 H 2.385944 2.444272 4.098685 3.421409 2.151865 15 H 2.462176 3.163262 4.029471 2.735439 2.150064 16 H 4.192093 4.113933 3.141466 1.073945 2.150070 11 12 13 14 15 11 C 0.000000 12 H 3.421198 0.000000 13 H 2.116745 2.450231 0.000000 14 H 1.072445 4.298898 2.450384 0.000000 15 H 1.074012 3.800817 3.079320 1.834693 0.000000 16 H 2.735416 1.834505 3.079268 3.800996 2.577669 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 -0.762556 1.422505 0.237926 2 6 0 0.432397 1.103514 -0.393343 3 6 0 1.545998 0.586361 0.255024 4 1 0 -1.594780 1.820081 -0.308932 5 1 0 0.499732 1.267844 -1.454222 6 1 0 2.447071 0.356158 -0.279028 7 1 0 1.536333 0.401752 1.313007 8 1 0 -0.887202 1.279552 1.294991 9 6 0 -1.552448 -0.593313 -0.233112 10 6 0 -0.427426 -1.114933 0.391713 11 6 0 0.764581 -1.405461 -0.258399 12 1 0 -2.450511 -0.386059 0.314835 13 1 0 -0.483074 -1.306485 1.448696 14 1 0 1.606172 -1.807990 0.270594 15 1 0 0.877714 -1.234737 -1.312703 16 1 0 -1.554726 -0.382148 -1.286090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252734 4.1550105 2.5297624 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 232.1326551500 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) = -231.564186546 A.U. after 14 cycles Convg = 0.1676D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17417 -11.17220 -11.16936 -11.16699 -11.15385 Alpha occ. eigenvalues -- -11.15293 -1.10153 -1.02495 -0.95311 -0.87138 Alpha occ. eigenvalues -- -0.76083 -0.75877 -0.65227 -0.63731 -0.61520 Alpha occ. eigenvalues -- -0.58223 -0.54287 -0.51588 -0.50309 -0.49816 Alpha occ. eigenvalues -- -0.49124 -0.28483 -0.27805 Alpha virt. eigenvalues -- 0.13413 0.19632 0.26660 0.27203 0.27732 Alpha virt. eigenvalues -- 0.29634 0.33111 0.33590 0.37042 0.37418 Alpha virt. eigenvalues -- 0.38379 0.38561 0.42977 0.52760 0.55617 Alpha virt. eigenvalues -- 0.57295 0.61555 0.88673 0.89465 0.90973 Alpha virt. eigenvalues -- 0.95202 0.95622 1.00682 1.04681 1.05489 Alpha virt. eigenvalues -- 1.06148 1.09018 1.12875 1.13520 1.18273 Alpha virt. eigenvalues -- 1.22286 1.29428 1.30328 1.32776 1.34939 Alpha virt. eigenvalues -- 1.35403 1.37651 1.41809 1.42244 1.42835 Alpha virt. eigenvalues -- 1.48435 1.55519 1.59704 1.64946 1.73139 Alpha virt. eigenvalues -- 1.81364 1.82977 2.12993 2.22285 2.25620 Alpha virt. eigenvalues -- 2.72626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358513 0.470572 -0.094161 0.393240 -0.038071 0.002393 2 C 0.470572 5.373071 0.461219 -0.046443 0.404950 -0.046278 3 C -0.094161 0.461219 5.350481 0.002404 -0.039188 0.391784 4 H 0.393240 -0.046443 0.002404 0.454700 -0.001353 -0.000045 5 H -0.038071 0.404950 -0.039188 -0.001353 0.453302 -0.001304 6 H 0.002393 -0.046278 0.391784 -0.000045 -0.001304 0.452517 7 H 0.001756 -0.050418 0.397361 0.000009 0.001846 -0.020440 8 H 0.399342 -0.051399 0.001692 -0.020555 0.001861 0.000010 9 C 0.041362 -0.058036 -0.013414 -0.006944 0.000518 0.000052 10 C -0.067503 -0.129301 -0.060102 0.000555 0.001041 0.000837 11 C -0.019049 -0.072480 0.045867 0.000116 0.000328 -0.006983 12 H -0.005540 0.000809 0.000043 -0.000919 0.000003 0.000000 13 H 0.000565 0.001005 0.000460 0.000003 0.000008 0.000004 14 H 0.000114 0.000570 -0.007549 0.000000 0.000010 -0.001133 15 H 0.000550 -0.003709 -0.012395 -0.000004 0.000678 -0.000315 16 H -0.011451 -0.002630 0.000361 -0.000569 0.000628 -0.000001 7 8 9 10 11 12 1 C 0.001756 0.399342 0.041362 -0.067503 -0.019049 -0.005540 2 C -0.050418 -0.051399 -0.058036 -0.129301 -0.072480 0.000809 3 C 0.397361 0.001692 -0.013414 -0.060102 0.045867 0.000043 4 H 0.000009 -0.020555 -0.006944 0.000555 0.000116 -0.000919 5 H 0.001846 0.001861 0.000518 0.001041 0.000328 0.000003 6 H -0.020440 0.000010 0.000052 0.000837 -0.006983 0.000000 7 H 0.458318 0.001406 0.000359 -0.002184 -0.010806 -0.000001 8 H 0.001406 0.462558 -0.011075 -0.003063 0.000518 -0.000330 9 C 0.000359 -0.011075 5.343564 0.467243 -0.094500 0.391942 10 C -0.002184 -0.003063 0.467243 5.367079 0.464332 -0.046176 11 C -0.010806 0.000518 -0.094500 0.464332 5.370095 0.002396 12 H -0.000001 -0.000330 0.391942 -0.046176 0.002396 0.452859 13 H 0.000640 0.000553 -0.038536 0.405108 -0.038521 -0.001344 14 H -0.000475 -0.000003 0.002393 -0.045953 0.392663 -0.000044 15 H 0.000705 0.000008 0.001753 -0.050977 0.399092 0.000011 16 H 0.000008 0.000700 0.398240 -0.050942 0.001805 -0.020690 13 14 15 16 1 C 0.000565 0.000114 0.000550 -0.011451 2 C 0.001005 0.000570 -0.003709 -0.002630 3 C 0.000460 -0.007549 -0.012395 0.000361 4 H 0.000003 0.000000 -0.000004 -0.000569 5 H 0.000008 0.000010 0.000678 0.000628 6 H 0.000004 -0.001133 -0.000315 -0.000001 7 H 0.000640 -0.000475 0.000705 0.000008 8 H 0.000553 -0.000003 0.000008 0.000700 9 C -0.038536 0.002393 0.001753 0.398240 10 C 0.405108 -0.045953 -0.050977 -0.050942 11 C -0.038521 0.392663 0.399092 0.001805 12 H -0.001344 -0.000044 0.000011 -0.020690 13 H 0.453188 -0.001337 0.001856 0.001848 14 H -0.001337 0.453015 -0.020365 0.000008 15 H 0.001856 -0.020365 0.462231 0.001394 16 H 0.001848 0.000008 0.001394 0.460693 Mulliken atomic charges: 1 1 C -0.432634 2 C -0.251502 3 C -0.424864 4 H 0.225804 5 H 0.214743 6 H 0.228901 7 H 0.221914 8 H 0.217777 9 C -0.424920 10 C -0.249995 11 C -0.434873 12 H 0.226979 13 H 0.214500 14 H 0.228086 15 H 0.219487 16 H 0.220598 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010947 2 C -0.036760 3 C 0.025951 9 C 0.022657 10 C -0.035495 11 C 0.012700 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 563.6038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0606 Y= -0.0196 Z= 0.0061 Tot= 0.0640 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1925 YY= -46.3078 ZZ= -35.9384 XY= -3.7742 XZ= -0.3383 YZ= -1.2040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2871 YY= -6.8282 ZZ= 3.5412 XY= -3.7742 XZ= -0.3383 YZ= -1.2040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1363 YYY= -0.1142 ZZZ= 0.0421 XYY= 0.0192 XXY= -0.0943 XXZ= 0.0746 XZZ= 0.0236 YZZ= 0.0704 YYZ= 0.1728 XYZ= 0.0994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.7572 YYYY= -378.9841 ZZZZ= -91.7071 XXXY= -15.3342 XXXZ= -4.2522 YYYX= -16.5224 YYYZ= -6.5286 ZZZX= -0.6297 ZZZY= -2.4000 XXYY= -117.3858 XXZZ= -70.8697 YYZZ= -71.6181 XXYZ= -3.4122 YYXZ= 0.7989 ZZXY= -1.8256 N-N= 2.321326551500D+02 E-N=-1.002475735704D+03 KE= 2.312044229616D+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 0.027300655 0.023570521 -0.018199049 2 6 -0.012488562 -0.050122828 0.070053969 3 6 -0.010930545 0.040605154 -0.016076616 4 1 -0.000471048 -0.006874833 0.009532212 5 1 0.000087527 0.000148066 -0.000637446 6 1 -0.001539748 -0.006116816 0.009093652 7 1 0.000500204 -0.004446409 0.009561098 8 1 -0.000796619 -0.004196989 0.010447484 9 6 0.013604696 -0.039907779 0.014748342 10 6 0.007326442 0.051352828 -0.067520248 11 6 -0.025409706 -0.026462147 0.017874032 12 1 0.001374488 0.005299945 -0.007656629 13 1 -0.000032796 -0.000214692 0.000640871 14 1 0.000624037 0.007672768 -0.010336175 15 1 0.001191664 0.004463735 -0.010934956 16 1 -0.000340689 0.005229476 -0.010590541 ------------------------------------------------------------------- Cartesian Forces: Max 0.070053969 RMS 0.021975753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015703243 RMS 0.003779812 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 --- 0.02020 0.02071 0.02478 0.02961 0.03734 Eigenvalues --- 0.03762 0.03978 0.04068 0.04246 0.04555 Eigenvalues --- 0.04741 0.04762 0.04791 0.05273 0.05476 Eigenvalues --- 0.05536 0.05680 0.06282 0.06438 0.06692 Eigenvalues --- 0.06809 0.08251 0.08966 0.09470 0.09936 Eigenvalues --- 0.10156 0.24936 0.25272 0.25796 0.26200 Eigenvalues --- 0.27833 0.28965 0.29850 0.29939 0.31503 Eigenvalues --- 0.32230 0.32560 0.32768 0.36526 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 --- 1000.00000 RFO step: Lambda=-2.52896608D-02 EMin= 2.02043874D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.01294951 RMS(Int)= 0.00033143 Iteration 2 RMS(Cart)= 0.00019211 RMS(Int)= 0.00026506 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026506 Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00005169 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00005564 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00006363 Iteration 4 RMS(Cart)= 0.00000646 RMS(Int)= 0.00007216 Iteration 5 RMS(Cart)= 0.00000519 RMS(Int)= 0.00007994 Iteration 6 RMS(Cart)= 0.00000416 RMS(Int)= 0.00008662 Iteration 7 RMS(Cart)= 0.00000334 RMS(Int)= 0.00009221 Iteration 8 RMS(Cart)= 0.00000268 RMS(Int)= 0.00009680 Iteration 9 RMS(Cart)= 0.00000215 RMS(Int)= 0.00010056 Iteration 10 RMS(Cart)= 0.00000172 RMS(Int)= 0.00010360 Iteration 11 RMS(Cart)= 0.00000138 RMS(Int)= 0.00010607 Iteration 12 RMS(Cart)= 0.00000111 RMS(Int)= 0.00010806 Iteration 13 RMS(Cart)= 0.00000089 RMS(Int)= 0.00010967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62404 -0.01535 0.00000 -0.02715 -0.02690 2.59714 R2 2.02626 -0.00305 0.00000 -0.00435 -0.00435 2.02190 R3 2.02946 -0.00011 0.00000 0.00158 0.00147 2.03093 R4 4.18707 0.00060 0.00000 0.00000 0.00004 4.18710 R5 4.84543 0.00278 0.00000 0.07021 0.06981 4.91524 R6 4.67722 0.00359 0.00000 0.02974 0.02950 4.70672 R7 4.70801 -0.00157 0.00000 -0.00150 -0.00186 4.70615 R8 2.62389 -0.01388 0.00000 -0.02323 -0.02270 2.60118 R9 2.03267 -0.00020 0.00000 -0.00038 -0.00038 2.03229 R10 4.94390 0.00019 0.00000 0.04753 0.04722 4.99113 R11 4.73455 0.01570 0.00000 0.13951 0.13878 4.87334 R12 4.78944 0.00371 0.00000 0.07442 0.07403 4.86347 R13 4.82193 0.00445 0.00000 0.08119 0.08084 4.90277 R14 4.98288 0.00201 0.00000 0.05899 0.05864 5.04151 R15 2.02663 -0.00255 0.00000 -0.00321 -0.00318 2.02345 R16 2.02959 0.00028 0.00000 0.00255 0.00259 2.03218 R17 4.93052 0.00079 0.00000 0.04936 0.04907 4.97959 R18 4.15807 0.00029 0.00000 0.00000 0.00003 4.15811 R19 4.52619 0.00518 0.00000 0.04569 0.04543 4.57162 R20 4.71325 -0.00261 0.00000 -0.00571 -0.00601 4.70724 R21 4.56361 0.00498 0.00000 0.04198 0.04179 4.60539 R22 4.60353 0.00388 0.00000 0.03460 0.03428 4.63781 R23 5.00170 0.00204 0.00000 0.05729 0.05695 5.05865 R24 4.75481 -0.00231 0.00000 -0.00665 -0.00699 4.74781 R25 4.73763 -0.00226 0.00000 -0.00497 -0.00526 4.73237 R26 4.91360 0.00366 0.00000 0.07664 0.07624 4.98984 R27 2.62404 -0.01524 0.00000 -0.02628 -0.02579 2.59825 R28 2.02626 -0.00252 0.00000 -0.00289 -0.00287 2.02338 R29 2.02946 -0.00001 0.00000 0.00235 0.00237 2.03184 R30 2.62389 -0.01352 0.00000 -0.02299 -0.02271 2.60118 R31 2.03267 -0.00019 0.00000 -0.00035 -0.00035 2.03231 R32 2.02663 -0.00305 0.00000 -0.00466 -0.00464 2.02199 R33 2.02959 0.00005 0.00000 0.00213 0.00199 2.03158 A1 2.11910 -0.00123 0.00000 0.00189 0.00119 2.12029 A2 2.11387 0.00391 0.00000 0.00878 0.00836 2.12223 A3 2.01878 0.00260 0.00000 0.02414 0.02428 2.04305 A4 2.05022 -0.00268 0.00000 -0.01067 -0.01094 2.03928 A5 2.09320 -0.00086 0.00000 0.00895 0.00897 2.10217 A6 1.32582 0.00320 0.00000 0.02187 0.02181 1.34763 A7 1.27637 0.00173 0.00000 0.01822 0.01826 1.29463 A8 1.36229 -0.00182 0.00000 -0.00324 -0.00329 1.35900 A9 2.05870 -0.00171 0.00000 -0.00368 -0.00389 2.05482 A10 0.88170 -0.00471 0.00000 -0.01594 -0.01581 0.86588 A11 0.87814 -0.00222 0.00000 -0.00928 -0.00930 0.86883 A12 0.75666 -0.00133 0.00000 -0.00556 -0.00561 0.75105 A13 2.16936 -0.00260 0.00000 0.00043 -0.00091 2.16845 A14 2.05686 0.00132 0.00000 0.00022 0.00003 2.05689 A15 1.89231 -0.00638 0.00000 -0.03363 -0.03362 1.85868 A16 2.12292 -0.00571 0.00000 -0.03724 -0.03717 2.08575 A17 2.05696 0.00128 0.00000 -0.00065 -0.00093 2.05603 A18 1.91591 -0.00715 0.00000 -0.04008 -0.04018 1.87573 A19 2.15634 -0.00657 0.00000 -0.04422 -0.04415 2.11219 A20 1.77929 0.00147 0.00000 0.00545 0.00536 1.78465 A21 2.05534 -0.00084 0.00000 -0.00952 -0.00927 2.04607 A22 1.76761 0.00150 0.00000 0.00529 0.00519 1.77280 A23 1.34254 0.00188 0.00000 0.01192 0.01172 1.35426 A24 1.36876 0.00162 0.00000 0.00960 0.00946 1.37821 A25 0.99335 -0.00715 0.00000 -0.02367 -0.02345 0.96990 A26 1.11534 -0.00592 0.00000 -0.02201 -0.02179 1.09355 A27 0.87810 -0.00382 0.00000 -0.02367 -0.02315 0.85495 A28 0.86133 -0.00355 0.00000 -0.01989 -0.01953 0.84179 A29 1.11413 -0.00590 0.00000 -0.02154 -0.02126 1.09287 A30 1.03936 -0.00506 0.00000 -0.01709 -0.01689 1.02247 A31 2.11914 -0.00101 0.00000 0.00339 0.00258 2.12172 A32 2.11389 0.00383 0.00000 0.00984 0.00931 2.12320 A33 1.97742 0.00336 0.00000 0.03235 0.03251 2.00993 A34 2.05015 -0.00283 0.00000 -0.01323 -0.01355 2.03660 A35 2.11954 -0.00075 0.00000 0.00779 0.00771 2.12725 A36 1.33620 0.00285 0.00000 0.01928 0.01913 1.35532 A37 1.32368 0.00138 0.00000 0.01469 0.01470 1.33838 A38 1.39184 -0.00173 0.00000 -0.00462 -0.00471 1.38712 A39 2.08434 -0.00145 0.00000 -0.00423 -0.00454 2.07980 A40 0.88515 -0.00426 0.00000 -0.01455 -0.01445 0.87070 A41 0.86869 -0.00173 0.00000 -0.00695 -0.00703 0.86166 A42 0.76831 -0.00138 0.00000 -0.00635 -0.00644 0.76187 A43 0.88047 -0.00459 0.00000 -0.01508 -0.01500 0.86547 A44 0.86518 -0.00201 0.00000 -0.00761 -0.00767 0.85751 A45 2.14285 -0.00131 0.00000 0.00477 0.00471 2.14756 A46 0.76299 -0.00144 0.00000 -0.00588 -0.00597 0.75703 A47 1.98639 0.00324 0.00000 0.03188 0.03205 2.01844 A48 1.37780 0.00263 0.00000 0.01650 0.01637 1.39417 A49 1.34147 -0.00145 0.00000 -0.00191 -0.00202 1.33945 A50 1.33498 0.00110 0.00000 0.01308 0.01307 1.34805 A51 2.03902 -0.00127 0.00000 -0.00170 -0.00202 2.03700 A52 2.11910 -0.00152 0.00000 0.00144 0.00070 2.11979 A53 2.11387 0.00431 0.00000 0.01147 0.01094 2.12481 A54 2.05022 -0.00280 0.00000 -0.01291 -0.01326 2.03696 A55 0.98895 -0.00714 0.00000 -0.02335 -0.02315 0.96580 A56 1.10490 -0.00578 0.00000 -0.02076 -0.02053 1.08437 A57 1.86626 -0.00657 0.00000 -0.03258 -0.03256 1.83370 A58 1.80124 0.00142 0.00000 0.00434 0.00424 1.80548 A59 0.85932 -0.00332 0.00000 -0.01930 -0.01896 0.84037 A60 0.86862 -0.00396 0.00000 -0.02333 -0.02283 0.84579 A61 2.07527 -0.00090 0.00000 -0.00973 -0.00949 2.06578 A62 1.10567 -0.00588 0.00000 -0.02154 -0.02131 1.08436 A63 1.92227 -0.00697 0.00000 -0.04004 -0.04017 1.88210 A64 1.77903 0.00155 0.00000 0.00600 0.00593 1.78496 A65 1.02695 -0.00496 0.00000 -0.01637 -0.01619 1.01077 A66 2.14419 -0.00615 0.00000 -0.04265 -0.04265 2.10154 A67 1.36779 0.00164 0.00000 0.01007 0.00993 1.37773 A68 2.10266 -0.00596 0.00000 -0.03698 -0.03686 2.06580 A69 1.38318 0.00177 0.00000 0.01053 0.01033 1.39351 A70 2.16936 -0.00275 0.00000 -0.00019 -0.00151 2.16785 A71 2.05686 0.00149 0.00000 0.00060 0.00035 2.05721 A72 2.05696 0.00127 0.00000 -0.00041 -0.00061 2.05635 A73 0.89465 -0.00451 0.00000 -0.01620 -0.01605 0.87860 A74 0.87945 -0.00200 0.00000 -0.00862 -0.00867 0.87078 A75 2.09518 -0.00046 0.00000 0.01111 0.01111 2.10629 A76 0.75839 -0.00121 0.00000 -0.00536 -0.00541 0.75298 A77 2.03261 0.00254 0.00000 0.02358 0.02368 2.05629 A78 1.30115 0.00341 0.00000 0.02417 0.02409 1.32524 A79 1.37351 -0.00183 0.00000 -0.00422 -0.00423 1.36927 A80 1.28787 0.00196 0.00000 0.01975 0.01978 1.30765 A81 2.05623 -0.00150 0.00000 -0.00326 -0.00346 2.05277 A82 2.11914 -0.00099 0.00000 0.00336 0.00264 2.12178 A83 2.11389 0.00359 0.00000 0.00842 0.00792 2.12182 A84 2.05015 -0.00260 0.00000 -0.01178 -0.01204 2.03811 D1 3.14158 0.00222 0.00000 0.01961 0.01973 -3.12188 D2 -0.00001 -0.00463 0.00000 -0.04627 -0.04652 -0.04653 D3 -1.99225 -0.00269 0.00000 -0.02869 -0.02910 -2.02135 D4 -1.59569 -0.00479 0.00000 -0.04159 -0.04142 -1.63712 D5 0.00001 0.00846 0.00000 0.07764 0.07817 0.07818 D6 -3.14158 0.00161 0.00000 0.01176 0.01192 -3.12966 D7 1.14937 0.00355 0.00000 0.02934 0.02934 1.17871 D8 1.54592 0.00145 0.00000 0.01644 0.01702 1.56294 D9 -1.59260 0.00725 0.00000 0.06258 0.06292 -1.52968 D10 1.54900 0.00040 0.00000 -0.00331 -0.00332 1.54567 D11 -0.44324 0.00233 0.00000 0.01428 0.01410 -0.42914 D12 -0.04669 0.00023 0.00000 0.00137 0.00177 -0.04492 D13 2.52997 0.00120 0.00000 0.00376 0.00385 2.53381 D14 2.98728 0.00241 0.00000 0.00399 0.00419 2.99147 D15 2.01972 0.00201 0.00000 0.01869 0.01869 2.03841 D16 -2.08242 0.00096 0.00000 0.00428 0.00436 -2.07805 D17 3.10913 0.00083 0.00000 0.00352 0.00359 3.11272 D18 -2.71674 0.00204 0.00000 0.00375 0.00394 -2.71281 D19 2.59888 0.00164 0.00000 0.01845 0.01844 2.61732 D20 -1.50326 0.00059 0.00000 0.00405 0.00411 -1.49915 D21 2.10949 -0.00048 0.00000 -0.00027 -0.00017 2.10933 D22 2.56681 0.00073 0.00000 -0.00004 0.00018 2.56698 D23 1.59924 0.00033 0.00000 0.01466 0.01468 1.61392 D24 -2.50289 -0.00072 0.00000 0.00026 0.00035 -2.50254 D25 -3.14157 -0.00164 0.00000 -0.01406 -0.01416 3.12745 D26 -0.00001 -0.00842 0.00000 -0.07735 -0.07800 -0.07802 D27 1.60435 -0.00677 0.00000 -0.05869 -0.05905 1.54531 D28 0.00001 0.00521 0.00000 0.05183 0.05206 0.05207 D29 3.14157 -0.00157 0.00000 -0.01146 -0.01179 3.12979 D30 -1.53725 0.00008 0.00000 0.00719 0.00717 -1.53008 D31 2.02504 0.00251 0.00000 0.02792 0.02850 2.05354 D32 -1.11659 -0.00426 0.00000 -0.03537 -0.03534 -1.15193 D33 0.48778 -0.00262 0.00000 -0.01671 -0.01638 0.47140 D34 1.64899 0.00445 0.00000 0.03844 0.03850 1.68750 D35 -1.49263 -0.00232 0.00000 -0.02485 -0.02534 -1.51797 D36 0.11173 -0.00068 0.00000 -0.00620 -0.00638 0.10535 D37 2.58579 0.00192 0.00000 0.02167 0.02149 2.60728 D38 1.57107 0.00078 0.00000 0.01906 0.01897 1.59004 D39 1.98986 0.00250 0.00000 0.02439 0.02432 2.01418 D40 -1.50348 0.00059 0.00000 0.00334 0.00333 -1.50015 D41 -2.51821 -0.00055 0.00000 0.00073 0.00081 -2.51740 D42 -2.09941 0.00118 0.00000 0.00606 0.00616 -2.09325 D43 3.10802 0.00078 0.00000 0.00390 0.00400 3.11202 D44 2.09330 -0.00036 0.00000 0.00129 0.00148 2.09477 D45 2.51209 0.00136 0.00000 0.00663 0.00683 2.51892 D46 -2.70476 0.00171 0.00000 0.00164 0.00188 -2.70288 D47 2.56370 0.00057 0.00000 -0.00097 -0.00064 2.56306 D48 2.98250 0.00230 0.00000 0.00437 0.00471 2.98721 D49 2.44356 0.00087 0.00000 -0.00544 -0.00541 2.43815 D50 -2.43510 -0.00130 0.00000 0.00083 0.00096 -2.43414 D51 3.11961 0.00011 0.00000 0.00066 0.00068 3.12029 D52 1.75028 0.00200 0.00000 -0.00737 -0.00749 1.74279 D53 -3.12838 -0.00018 0.00000 -0.00110 -0.00112 -3.12950 D54 2.42633 0.00124 0.00000 -0.00127 -0.00140 2.42493 D55 -3.11819 -0.00024 0.00000 -0.00142 -0.00143 -3.11962 D56 -1.71367 -0.00242 0.00000 0.00485 0.00495 -1.70872 D57 -2.44215 -0.00100 0.00000 0.00468 0.00467 -2.43748 D58 -2.58884 -0.00129 0.00000 -0.01731 -0.01732 -2.60616 D59 -1.59338 0.00000 0.00000 -0.01345 -0.01351 -1.60688 D60 -2.05056 -0.00181 0.00000 -0.01819 -0.01821 -2.06877 D61 1.51888 -0.00062 0.00000 -0.00455 -0.00461 1.51427 D62 2.51435 0.00067 0.00000 -0.00069 -0.00080 2.51355 D63 2.05716 -0.00113 0.00000 -0.00543 -0.00550 2.05166 D64 -3.07121 -0.00066 0.00000 -0.00422 -0.00434 -3.07555 D65 -2.07574 0.00063 0.00000 -0.00035 -0.00053 -2.07627 D66 -2.53293 -0.00118 0.00000 -0.00510 -0.00523 -2.53816 D67 2.75767 -0.00183 0.00000 -0.00455 -0.00478 2.75289 D68 -2.53005 -0.00054 0.00000 -0.00069 -0.00096 -2.53101 D69 -2.98724 -0.00234 0.00000 -0.00543 -0.00566 -2.99290 D70 1.01338 0.00096 0.00000 -0.00017 0.00020 1.01357 D71 -2.51896 -0.00128 0.00000 -0.00654 -0.00680 -2.52576 D72 -2.98490 -0.00228 0.00000 -0.00472 -0.00510 -2.99000 D73 -2.03371 -0.00210 0.00000 -0.02186 -0.02183 -2.05555 D74 2.05252 -0.00114 0.00000 -0.00515 -0.00527 2.04726 D75 -3.06969 -0.00057 0.00000 -0.00452 -0.00465 -3.07434 D76 2.74756 -0.00158 0.00000 -0.00270 -0.00295 2.74461 D77 -2.58444 -0.00140 0.00000 -0.01984 -0.01968 -2.60412 D78 1.50179 -0.00044 0.00000 -0.00313 -0.00312 1.49868 D79 -2.05145 0.00036 0.00000 -0.00312 -0.00336 -2.05480 D80 -2.51738 -0.00064 0.00000 -0.00130 -0.00166 -2.51904 D81 -1.56620 -0.00046 0.00000 -0.01844 -0.01839 -1.58459 D82 2.52004 0.00050 0.00000 -0.00173 -0.00182 2.51822 D83 1.95550 0.00099 0.00000 0.00769 0.00739 1.96289 D84 0.96515 0.00103 0.00000 0.00214 0.00250 0.96765 D85 1.92674 0.00091 0.00000 0.00840 0.00814 1.93489 D86 -0.43482 0.00221 0.00000 0.01464 0.01429 -0.42053 D87 -0.04594 0.00023 0.00000 0.00288 0.00311 -0.04283 D88 -1.54693 0.00667 0.00000 0.05723 0.05751 -1.48942 D89 1.59467 -0.00011 0.00000 -0.00791 -0.00798 1.58669 D90 -2.02949 -0.00242 0.00000 -0.02658 -0.02711 -2.05660 D91 -1.64061 -0.00440 0.00000 -0.03833 -0.03828 -1.67890 D92 3.14158 0.00204 0.00000 0.01602 0.01612 -3.12549 D93 -0.00001 -0.00474 0.00000 -0.04912 -0.04937 -0.04938 D94 1.11212 0.00417 0.00000 0.03607 0.03609 1.14822 D95 1.50100 0.00219 0.00000 0.02431 0.02492 1.52592 D96 0.00001 0.00863 0.00000 0.07867 0.07932 0.07933 D97 -3.14158 0.00185 0.00000 0.01352 0.01383 -3.12775 D98 0.49018 -0.00260 0.00000 -0.01667 -0.01653 0.47364 D99 2.01630 0.00273 0.00000 0.02932 0.02974 2.04604 D100 -1.12533 -0.00373 0.00000 -0.03046 -0.03046 -1.15578 D101 0.11093 -0.00067 0.00000 -0.00583 -0.00616 0.10477 D102 1.63705 0.00467 0.00000 0.04016 0.04012 1.67717 D103 -1.50457 -0.00179 0.00000 -0.01962 -0.02008 -1.52466 D104 1.61549 -0.00715 0.00000 -0.06331 -0.06367 1.55182 D105 -3.14157 -0.00181 0.00000 -0.01731 -0.01740 3.12422 D106 -0.00001 -0.00827 0.00000 -0.07709 -0.07760 -0.07761 D107 -1.52611 -0.00036 0.00000 0.00184 0.00179 -1.52432 D108 0.00001 0.00497 0.00000 0.04784 0.04806 0.04808 D109 3.14157 -0.00149 0.00000 -0.01194 -0.01214 3.12944 Item Value Threshold Converged? Maximum Force 0.015548 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 0.068900 0.001800 NO RMS Displacement 0.012997 0.001200 NO Predicted change in Energy=-1.376461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004057 0.610788 0.008389 2 6 0 0.354446 0.656448 0.211419 3 6 0 1.251471 -0.224111 -0.349545 4 1 0 -1.659978 1.329674 0.453085 5 1 0 0.747676 1.466816 0.798992 6 1 0 2.304153 -0.140994 -0.172099 7 1 0 0.925772 -1.062270 -0.939341 8 1 0 -1.462238 -0.177963 -0.559917 9 6 0 -0.848687 1.929636 -1.765283 10 6 0 0.065900 1.064805 -2.318502 11 6 0 1.421322 1.118318 -2.084679 12 1 0 -1.896410 1.838582 -1.966389 13 1 0 -0.307140 0.260032 -2.926597 14 1 0 2.094159 0.412983 -2.525898 15 1 0 1.860187 1.902608 -1.494724 16 1 0 -0.543841 2.762659 -1.157666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374349 0.000000 3 C 2.431580 1.376488 0.000000 4 H 1.069946 2.137648 3.396321 0.000000 5 H 2.103902 1.075439 2.105275 2.436238 0.000000 6 H 3.397352 2.141111 1.070763 4.274114 2.439404 7 H 2.724253 2.145845 1.075383 3.787657 3.074052 8 H 1.074723 2.142788 2.722242 1.827086 3.071750 9 C 2.215720 2.641191 3.324696 2.437069 3.055828 10 C 2.601031 2.578858 2.635085 3.275744 3.216395 11 C 3.243607 2.573638 2.200375 3.997415 2.981746 12 H 2.490687 3.347632 4.096101 2.483695 3.844052 13 H 3.036918 3.231406 3.050387 3.794279 4.055734 14 H 4.007578 3.252503 2.419198 4.879365 3.738780 15 H 3.483108 2.594435 2.490965 4.063714 2.586258 16 H 2.490388 2.667852 3.577289 2.427699 2.678756 6 7 8 9 10 6 H 0.000000 7 H 1.826839 0.000000 8 H 3.786485 2.574598 0.000000 9 C 4.094648 3.575246 2.504262 0.000000 10 C 3.327277 2.676922 2.640511 1.374937 0.000000 11 C 2.454225 2.512435 3.510009 2.431705 1.376483 12 H 4.978245 4.175462 2.496622 1.070728 2.138545 13 H 3.816665 2.686585 2.669695 2.104638 1.075453 14 H 2.427212 2.461434 4.106368 3.396927 2.140495 15 H 2.474420 3.157861 4.030031 2.722486 2.144759 16 H 4.184926 4.103353 3.138155 1.075201 2.145234 11 12 13 14 15 11 C 0.000000 12 H 3.397075 0.000000 13 H 2.105484 2.437129 0.000000 14 H 1.069991 4.274345 2.439301 0.000000 15 H 1.075063 3.786633 3.073373 1.826759 0.000000 16 H 2.724900 1.826854 3.073807 3.788414 2.575392 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 -0.447755 1.545342 0.241234 2 6 0 0.668017 1.032293 -0.375751 3 6 0 1.618598 0.263735 0.257046 4 1 0 -1.168546 2.123427 -0.298266 5 1 0 0.775476 1.192458 -1.433753 6 1 0 2.466173 -0.125133 -0.269198 7 1 0 1.577446 0.072899 1.314561 8 1 0 -0.610298 1.430115 1.297327 9 6 0 -1.625793 -0.269554 -0.236043 10 6 0 -0.666633 -1.043060 0.374001 11 6 0 0.453710 -1.529816 -0.260510 12 1 0 -2.473882 0.098155 0.304322 13 1 0 -0.768387 -1.231695 1.427881 14 1 0 1.182155 -2.115767 0.259980 15 1 0 0.611059 -1.385798 -1.314200 16 1 0 -1.592063 -0.052291 -1.288523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4695783 4.0962447 2.5122579 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 232.1929529162 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) = -231.580218711 A.U. after 14 cycles Convg = 0.8839D-08 -V/T = 2.0012 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 0.011805299 0.020316294 -0.020352339 2 6 -0.006699353 -0.034935083 0.058618151 3 6 -0.002492469 0.028630600 -0.021670475 4 1 -0.001638220 -0.004892653 0.009313541 5 1 0.000187550 -0.000071798 0.000464651 6 1 0.000016316 -0.005089721 0.008431909 7 1 -0.000225269 -0.002984389 0.009413241 8 1 0.000266128 -0.003696852 0.009639924 9 6 0.004100308 -0.027208691 0.019541294 10 6 0.004118925 0.035655142 -0.056622227 11 6 -0.011187737 -0.023265494 0.021293752 12 1 -0.000158459 0.004438698 -0.007007920 13 1 -0.000118787 0.000039966 -0.000389952 14 1 0.001695728 0.005518747 -0.010166468 15 1 -0.000097298 0.003905130 -0.010259736 16 1 0.000427337 0.003640106 -0.010247345 ------------------------------------------------------------------- Cartesian Forces: Max 0.058618151 RMS 0.017426034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012096727 RMS 0.002441125 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= -1.60D-02 DEPred=-1.38D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 4.02D-01 DXNew= 5.0454D-01 1.2047D+00 Trust test= 1.16D+00 RLast= 4.02D-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)= 0.02476152 RMS(Int)= 0.00303649 Iteration 2 RMS(Cart)= 0.00177536 RMS(Int)= 0.00153625 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00153624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153624 Iteration 1 RMS(Cart)= 0.00007449 RMS(Int)= 0.00030017 Iteration 2 RMS(Cart)= 0.00005977 RMS(Int)= 0.00032310 Iteration 3 RMS(Cart)= 0.00004795 RMS(Int)= 0.00036950 Iteration 4 RMS(Cart)= 0.00003847 RMS(Int)= 0.00041906 Iteration 5 RMS(Cart)= 0.00003086 RMS(Int)= 0.00046425 Iteration 6 RMS(Cart)= 0.00002476 RMS(Int)= 0.00050305 Iteration 7 RMS(Cart)= 0.00001986 RMS(Int)= 0.00053545 Iteration 8 RMS(Cart)= 0.00001594 RMS(Int)= 0.00056213 Iteration 9 RMS(Cart)= 0.00001278 RMS(Int)= 0.00058391 Iteration 10 RMS(Cart)= 0.00001026 RMS(Int)= 0.00060160 Iteration 11 RMS(Cart)= 0.00000823 RMS(Int)= 0.00061591 Iteration 12 RMS(Cart)= 0.00000660 RMS(Int)= 0.00062747 Iteration 13 RMS(Cart)= 0.00000529 RMS(Int)= 0.00063679 Iteration 14 RMS(Cart)= 0.00000425 RMS(Int)= 0.00064430 Iteration 15 RMS(Cart)= 0.00000341 RMS(Int)= 0.00065034 Iteration 16 RMS(Cart)= 0.00000273 RMS(Int)= 0.00065519 Iteration 17 RMS(Cart)= 0.00000219 RMS(Int)= 0.00065909 Iteration 18 RMS(Cart)= 0.00000176 RMS(Int)= 0.00066223 Iteration 19 RMS(Cart)= 0.00000141 RMS(Int)= 0.00066474 Iteration 20 RMS(Cart)= 0.00000113 RMS(Int)= 0.00066676 Iteration 21 RMS(Cart)= 0.00000091 RMS(Int)= 0.00066839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59714 -0.00576 -0.05380 0.00000 -0.05196 2.54518 R2 2.02190 -0.00041 -0.00871 0.00000 -0.00859 2.01332 R3 2.03093 -0.00083 0.00294 0.00000 0.00246 2.03339 R4 4.18710 -0.00063 0.00007 0.00000 0.00000 4.18710 R5 4.91524 0.00377 0.13962 0.00000 0.13723 5.05247 R6 4.70672 0.00224 0.05899 0.00000 0.05735 4.76406 R7 4.70615 -0.00141 -0.00372 0.00000 -0.00591 4.70024 R8 2.60118 -0.00508 -0.04540 0.00000 -0.04188 2.55931 R9 2.03229 0.00027 -0.00076 0.00000 -0.00076 2.03153 R10 4.99113 0.00198 0.09445 0.00000 0.09275 5.08388 R11 4.87334 0.01210 0.27757 0.00000 0.27342 5.14675 R12 4.86347 0.00417 0.14805 0.00000 0.14561 5.00908 R13 4.90277 0.00403 0.16169 0.00000 0.15957 5.06234 R14 5.04151 0.00217 0.11727 0.00000 0.11510 5.15661 R15 2.02345 -0.00034 -0.00636 0.00000 -0.00608 2.01736 R16 2.03218 -0.00073 0.00518 0.00000 0.00542 2.03760 R17 4.97959 0.00211 0.09815 0.00000 0.09645 5.07604 R18 4.15811 -0.00109 0.00007 0.00000 0.00000 4.15811 R19 4.57162 0.00361 0.09086 0.00000 0.08900 4.66063 R20 4.70724 -0.00201 -0.01203 0.00000 -0.01370 4.69354 R21 4.60539 0.00355 0.08357 0.00000 0.08212 4.68751 R22 4.63781 0.00241 0.06857 0.00000 0.06653 4.70435 R23 5.05865 0.00206 0.11390 0.00000 0.11188 5.17053 R24 4.74781 -0.00208 -0.01399 0.00000 -0.01599 4.73183 R25 4.73237 -0.00171 -0.01052 0.00000 -0.01219 4.72018 R26 4.98984 0.00357 0.15248 0.00000 0.15010 5.13994 R27 2.59825 -0.00585 -0.05158 0.00000 -0.04822 2.55003 R28 2.02338 -0.00032 -0.00575 0.00000 -0.00559 2.01779 R29 2.03184 -0.00102 0.00475 0.00000 0.00494 2.03678 R30 2.60118 -0.00485 -0.04542 0.00000 -0.04342 2.55775 R31 2.03231 0.00023 -0.00071 0.00000 -0.00071 2.03160 R32 2.02199 -0.00036 -0.00928 0.00000 -0.00900 2.01299 R33 2.03158 -0.00077 0.00397 0.00000 0.00329 2.03487 A1 2.12029 -0.00080 0.00238 0.00000 -0.00196 2.11833 A2 2.12223 0.00129 0.01672 0.00000 0.01406 2.13629 A3 2.04305 0.00230 0.04855 0.00000 0.04949 2.09255 A4 2.03928 -0.00076 -0.02188 0.00000 -0.02333 2.01595 A5 2.10217 0.00051 0.01794 0.00000 0.01811 2.12028 A6 1.34763 0.00224 0.04363 0.00000 0.04328 1.39091 A7 1.29463 0.00202 0.03652 0.00000 0.03673 1.33136 A8 1.35900 -0.00041 -0.00658 0.00000 -0.00678 1.35222 A9 2.05482 -0.00060 -0.00777 0.00000 -0.00883 2.04599 A10 0.86588 -0.00212 -0.03162 0.00000 -0.03080 0.83508 A11 0.86883 -0.00132 -0.01861 0.00000 -0.01869 0.85014 A12 0.75105 -0.00051 -0.01122 0.00000 -0.01144 0.73960 A13 2.16845 -0.00174 -0.00182 0.00000 -0.01017 2.15828 A14 2.05689 0.00076 0.00006 0.00000 -0.00115 2.05574 A15 1.85868 -0.00397 -0.06725 0.00000 -0.06735 1.79133 A16 2.08575 -0.00410 -0.07434 0.00000 -0.07411 2.01163 A17 2.05603 0.00069 -0.00187 0.00000 -0.00355 2.05248 A18 1.87573 -0.00464 -0.08036 0.00000 -0.08102 1.79471 A19 2.11219 -0.00485 -0.08830 0.00000 -0.08805 2.02413 A20 1.78465 0.00121 0.01072 0.00000 0.01016 1.79481 A21 2.04607 0.00002 -0.01854 0.00000 -0.01722 2.02885 A22 1.77280 0.00121 0.01038 0.00000 0.00979 1.78259 A23 1.35426 0.00172 0.02344 0.00000 0.02224 1.37650 A24 1.37821 0.00158 0.01891 0.00000 0.01803 1.39624 A25 0.96990 -0.00333 -0.04690 0.00000 -0.04559 0.92431 A26 1.09355 -0.00314 -0.04358 0.00000 -0.04228 1.05127 A27 0.85495 -0.00235 -0.04630 0.00000 -0.04340 0.81155 A28 0.84179 -0.00222 -0.03907 0.00000 -0.03708 0.80471 A29 1.09287 -0.00313 -0.04251 0.00000 -0.04087 1.05199 A30 1.02247 -0.00287 -0.03378 0.00000 -0.03263 0.98984 A31 2.12172 -0.00074 0.00517 0.00000 0.00015 2.12187 A32 2.12320 0.00120 0.01862 0.00000 0.01525 2.13845 A33 2.00993 0.00305 0.06502 0.00000 0.06602 2.07595 A34 2.03660 -0.00077 -0.02710 0.00000 -0.02876 2.00785 A35 2.12725 0.00051 0.01542 0.00000 0.01502 2.14227 A36 1.35532 0.00195 0.03825 0.00000 0.03736 1.39269 A37 1.33838 0.00162 0.02941 0.00000 0.02946 1.36784 A38 1.38712 -0.00035 -0.00943 0.00000 -0.00981 1.37731 A39 2.07980 -0.00045 -0.00908 0.00000 -0.01078 2.06901 A40 0.87070 -0.00180 -0.02890 0.00000 -0.02826 0.84244 A41 0.86166 -0.00093 -0.01407 0.00000 -0.01451 0.84715 A42 0.76187 -0.00049 -0.01288 0.00000 -0.01334 0.74853 A43 0.86547 -0.00199 -0.02999 0.00000 -0.02942 0.83606 A44 0.85751 -0.00108 -0.01534 0.00000 -0.01564 0.84187 A45 2.14756 0.00005 0.00941 0.00000 0.00908 2.15664 A46 0.75703 -0.00055 -0.01193 0.00000 -0.01237 0.74466 A47 2.01844 0.00292 0.06409 0.00000 0.06522 2.08366 A48 1.39417 0.00165 0.03274 0.00000 0.03199 1.42615 A49 1.33945 -0.00015 -0.00405 0.00000 -0.00461 1.33484 A50 1.34805 0.00135 0.02614 0.00000 0.02610 1.37415 A51 2.03700 -0.00031 -0.00403 0.00000 -0.00578 2.03122 A52 2.11979 -0.00098 0.00139 0.00000 -0.00324 2.11656 A53 2.12481 0.00144 0.02189 0.00000 0.01848 2.14329 A54 2.03696 -0.00075 -0.02653 0.00000 -0.02836 2.00860 A55 0.96580 -0.00329 -0.04630 0.00000 -0.04508 0.92073 A56 1.08437 -0.00303 -0.04105 0.00000 -0.03969 1.04468 A57 1.83370 -0.00405 -0.06513 0.00000 -0.06518 1.76852 A58 1.80548 0.00111 0.00848 0.00000 0.00786 1.81334 A59 0.84037 -0.00205 -0.03792 0.00000 -0.03601 0.80436 A60 0.84579 -0.00238 -0.04565 0.00000 -0.04284 0.80295 A61 2.06578 -0.00004 -0.01898 0.00000 -0.01770 2.04808 A62 1.08436 -0.00305 -0.04262 0.00000 -0.04123 1.04313 A63 1.88210 -0.00447 -0.08033 0.00000 -0.08117 1.80092 A64 1.78496 0.00123 0.01187 0.00000 0.01139 1.79635 A65 1.01077 -0.00275 -0.03237 0.00000 -0.03131 0.97946 A66 2.10154 -0.00449 -0.08531 0.00000 -0.08550 2.01603 A67 1.37773 0.00155 0.01987 0.00000 0.01904 1.39676 A68 2.06580 -0.00420 -0.07372 0.00000 -0.07321 1.99260 A69 1.39351 0.00159 0.02066 0.00000 0.01949 1.41300 A70 2.16785 -0.00183 -0.00303 0.00000 -0.01126 2.15659 A71 2.05721 0.00084 0.00070 0.00000 -0.00082 2.05640 A72 2.05635 0.00070 -0.00122 0.00000 -0.00246 2.05389 A73 0.87860 -0.00200 -0.03210 0.00000 -0.03117 0.84743 A74 0.87078 -0.00113 -0.01734 0.00000 -0.01758 0.85321 A75 2.10629 0.00085 0.02221 0.00000 0.02224 2.12853 A76 0.75298 -0.00040 -0.01083 0.00000 -0.01108 0.74190 A77 2.05629 0.00230 0.04736 0.00000 0.04810 2.10439 A78 1.32524 0.00248 0.04817 0.00000 0.04768 1.37292 A79 1.36927 -0.00034 -0.00846 0.00000 -0.00840 1.36087 A80 1.30765 0.00218 0.03956 0.00000 0.03972 1.34737 A81 2.05277 -0.00038 -0.00692 0.00000 -0.00795 2.04482 A82 2.12178 -0.00069 0.00529 0.00000 0.00083 2.12261 A83 2.12182 0.00109 0.01585 0.00000 0.01280 2.13462 A84 2.03811 -0.00068 -0.02408 0.00000 -0.02549 2.01262 D1 -3.12188 0.00159 0.03945 0.00000 0.03967 -3.08221 D2 -0.04653 -0.00378 -0.09304 0.00000 -0.09437 -0.14089 D3 -2.02135 -0.00292 -0.05820 0.00000 -0.06036 -2.08170 D4 -1.63712 -0.00418 -0.08285 0.00000 -0.08186 -1.71898 D5 0.07818 0.00711 0.15634 0.00000 0.15889 0.23707 D6 -3.12966 0.00174 0.02384 0.00000 0.02485 -3.10480 D7 1.17871 0.00260 0.05869 0.00000 0.05886 1.23757 D8 1.56294 0.00134 0.03403 0.00000 0.03736 1.60030 D9 -1.52968 0.00549 0.12585 0.00000 0.12729 -1.40239 D10 1.54567 0.00012 -0.00665 0.00000 -0.00675 1.53893 D11 -0.42914 0.00097 0.02820 0.00000 0.02726 -0.40188 D12 -0.04492 -0.00029 0.00354 0.00000 0.00576 -0.03916 D13 2.53381 0.00053 0.00770 0.00000 0.00820 2.54201 D14 2.99147 0.00094 0.00838 0.00000 0.00955 3.00102 D15 2.03841 0.00130 0.03739 0.00000 0.03750 2.07591 D16 -2.07805 0.00073 0.00873 0.00000 0.00917 -2.06889 D17 3.11272 0.00031 0.00719 0.00000 0.00763 3.12035 D18 -2.71281 0.00073 0.00787 0.00000 0.00898 -2.70383 D19 2.61732 0.00109 0.03688 0.00000 0.03693 2.65424 D20 -1.49915 0.00052 0.00822 0.00000 0.00860 -1.49055 D21 2.10933 -0.00057 -0.00033 0.00000 0.00022 2.10954 D22 2.56698 -0.00016 0.00035 0.00000 0.00156 2.56855 D23 1.61392 0.00020 0.02936 0.00000 0.02951 1.64343 D24 -2.50254 -0.00036 0.00070 0.00000 0.00118 -2.50136 D25 3.12745 -0.00108 -0.02832 0.00000 -0.02853 3.09892 D26 -0.07802 -0.00719 -0.15601 0.00000 -0.15925 -0.23727 D27 1.54531 -0.00508 -0.11809 0.00000 -0.11960 1.42571 D28 0.05207 0.00429 0.10411 0.00000 0.10519 0.15726 D29 3.12979 -0.00183 -0.02357 0.00000 -0.02553 3.10426 D30 -1.53008 0.00028 0.01434 0.00000 0.01412 -1.51596 D31 2.05354 0.00287 0.05701 0.00000 0.06013 2.11367 D32 -1.15193 -0.00325 -0.07068 0.00000 -0.07059 -1.22252 D33 0.47140 -0.00114 -0.03276 0.00000 -0.03094 0.44045 D34 1.68750 0.00403 0.07701 0.00000 0.07725 1.76475 D35 -1.51797 -0.00209 -0.05068 0.00000 -0.05347 -1.57144 D36 0.10535 0.00002 -0.01276 0.00000 -0.01382 0.09153 D37 2.60728 0.00128 0.04298 0.00000 0.04215 2.64943 D38 1.59004 0.00057 0.03794 0.00000 0.03755 1.62759 D39 2.01418 0.00165 0.04864 0.00000 0.04832 2.06250 D40 -1.50015 0.00048 0.00667 0.00000 0.00667 -1.49348 D41 -2.51740 -0.00023 0.00162 0.00000 0.00208 -2.51532 D42 -2.09325 0.00086 0.01232 0.00000 0.01284 -2.08041 D43 3.11202 0.00031 0.00799 0.00000 0.00857 3.12059 D44 2.09477 -0.00040 0.00295 0.00000 0.00397 2.09875 D45 2.51892 0.00069 0.01365 0.00000 0.01474 2.53366 D46 -2.70288 0.00054 0.00377 0.00000 0.00519 -2.69769 D47 2.56306 -0.00018 -0.00128 0.00000 0.00059 2.56366 D48 2.98721 0.00091 0.00942 0.00000 0.01136 2.99857 D49 2.43815 0.00030 -0.01083 0.00000 -0.01067 2.42748 D50 -2.43414 -0.00058 0.00192 0.00000 0.00259 -2.43155 D51 3.12029 0.00006 0.00136 0.00000 0.00145 3.12174 D52 1.74279 0.00077 -0.01498 0.00000 -0.01558 1.72721 D53 -3.12950 -0.00010 -0.00223 0.00000 -0.00233 -3.13182 D54 2.42493 0.00054 -0.00279 0.00000 -0.00347 2.42146 D55 -3.11962 -0.00016 -0.00285 0.00000 -0.00289 -3.12251 D56 -1.70872 -0.00104 0.00989 0.00000 0.01036 -1.69836 D57 -2.43748 -0.00040 0.00933 0.00000 0.00922 -2.42826 D58 -2.60616 -0.00088 -0.03464 0.00000 -0.03484 -2.64100 D59 -1.60688 0.00001 -0.02701 0.00000 -0.02741 -1.63429 D60 -2.06877 -0.00112 -0.03641 0.00000 -0.03659 -2.10536 D61 1.51427 -0.00057 -0.00922 0.00000 -0.00958 1.50469 D62 2.51355 0.00032 -0.00160 0.00000 -0.00216 2.51139 D63 2.05166 -0.00081 -0.01100 0.00000 -0.01134 2.04032 D64 -3.07555 -0.00030 -0.00869 0.00000 -0.00945 -3.08500 D65 -2.07627 0.00059 -0.00106 0.00000 -0.00202 -2.07829 D66 -2.53816 -0.00054 -0.01047 0.00000 -0.01120 -2.54936 D67 2.75289 -0.00066 -0.00955 0.00000 -0.01088 2.74201 D68 -2.53101 0.00023 -0.00193 0.00000 -0.00345 -2.53447 D69 -2.99290 -0.00090 -0.01133 0.00000 -0.01263 -3.00554 D70 1.01357 -0.00059 0.00040 0.00000 0.00231 1.01588 D71 -2.52576 -0.00063 -0.01360 0.00000 -0.01498 -2.54074 D72 -2.99000 -0.00087 -0.01021 0.00000 -0.01233 -3.00232 D73 -2.05555 -0.00131 -0.04367 0.00000 -0.04359 -2.09914 D74 2.04726 -0.00076 -0.01053 0.00000 -0.01110 2.03615 D75 -3.07434 -0.00030 -0.00930 0.00000 -0.01004 -3.08438 D76 2.74461 -0.00054 -0.00591 0.00000 -0.00739 2.73722 D77 -2.60412 -0.00098 -0.03937 0.00000 -0.03865 -2.64278 D78 1.49868 -0.00043 -0.00623 0.00000 -0.00616 1.49251 D79 -2.05480 0.00033 -0.00671 0.00000 -0.00802 -2.06282 D80 -2.51904 0.00009 -0.00332 0.00000 -0.00537 -2.52440 D81 -1.58459 -0.00035 -0.03678 0.00000 -0.03663 -1.62122 D82 2.51822 0.00020 -0.00364 0.00000 -0.00414 2.51407 D83 1.96289 0.00170 0.01478 0.00000 0.01315 1.97604 D84 0.96765 -0.00052 0.00500 0.00000 0.00689 0.97454 D85 1.93489 0.00164 0.01629 0.00000 0.01497 1.94985 D86 -0.42053 0.00086 0.02857 0.00000 0.02668 -0.39385 D87 -0.04283 -0.00032 0.00622 0.00000 0.00752 -0.03531 D88 -1.48942 0.00495 0.11502 0.00000 0.11609 -1.37333 D89 1.58669 -0.00034 -0.01596 0.00000 -0.01630 1.57039 D90 -2.05660 -0.00263 -0.05421 0.00000 -0.05704 -2.11364 D91 -1.67890 -0.00381 -0.07657 0.00000 -0.07620 -1.75510 D92 -3.12549 0.00146 0.03223 0.00000 0.03238 -3.09311 D93 -0.04938 -0.00382 -0.09875 0.00000 -0.10002 -0.14940 D94 1.14822 0.00316 0.07219 0.00000 0.07248 1.22069 D95 1.52592 0.00198 0.04983 0.00000 0.05332 1.57924 D96 0.07933 0.00725 0.15863 0.00000 0.16189 0.24122 D97 -3.12775 0.00197 0.02765 0.00000 0.02950 -3.09825 D98 0.47364 -0.00117 -0.03307 0.00000 -0.03232 0.44132 D99 2.04604 0.00307 0.05949 0.00000 0.06177 2.10781 D100 -1.15578 -0.00283 -0.06091 0.00000 -0.06097 -1.21676 D101 0.10477 -0.00004 -0.01232 0.00000 -0.01417 0.09060 D102 1.67717 0.00420 0.08023 0.00000 0.07992 1.75708 D103 -1.52466 -0.00170 -0.04017 0.00000 -0.04282 -1.56748 D104 1.55182 -0.00538 -0.12735 0.00000 -0.12893 1.42289 D105 3.12422 -0.00113 -0.03479 0.00000 -0.03484 3.08938 D106 -0.07761 -0.00704 -0.15519 0.00000 -0.15758 -0.23519 D107 -1.52432 -0.00010 0.00357 0.00000 0.00323 -1.52109 D108 0.04808 0.00414 0.09613 0.00000 0.09732 0.14539 D109 3.12944 -0.00176 -0.02427 0.00000 -0.02542 3.10401 Item Value Threshold Converged? Maximum Force 0.012395 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.134864 0.001800 NO RMS Displacement 0.025878 0.001200 NO Predicted change in Energy=-1.819071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978139 0.619057 0.024673 2 6 0 0.344007 0.623872 0.281421 3 6 0 1.231465 -0.192243 -0.335491 4 1 0 -1.636535 1.313754 0.492638 5 1 0 0.737201 1.432732 0.870359 6 1 0 2.278204 -0.133877 -0.134046 7 1 0 0.925669 -1.046853 -0.917523 8 1 0 -1.455209 -0.171101 -0.528390 9 6 0 -0.827155 1.898427 -1.778056 10 6 0 0.072572 1.097883 -2.386787 11 6 0 1.395942 1.108029 -2.102944 12 1 0 -1.869481 1.829395 -1.999235 13 1 0 -0.301470 0.294578 -2.995547 14 1 0 2.072263 0.429759 -2.569051 15 1 0 1.855350 1.894727 -1.528869 16 1 0 -0.541950 2.749871 -1.181908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346853 0.000000 3 C 2.381234 1.354328 0.000000 4 H 1.065402 2.107866 3.343539 0.000000 5 H 2.078375 1.075037 2.083006 2.406543 0.000000 6 H 3.346023 2.118470 1.067543 4.220610 2.416151 7 H 2.699532 2.137081 1.078254 3.758445 3.062741 8 H 1.076023 2.127194 2.693673 1.811124 3.055395 9 C 2.215720 2.690271 3.269529 2.480523 3.110978 10 C 2.673651 2.723545 2.686126 3.355405 3.341086 11 C 3.225230 2.650693 2.200375 3.996910 3.062663 12 H 2.521033 3.399148 4.058440 2.555305 3.897011 13 H 3.112056 3.356127 3.108502 3.871505 4.161665 14 H 4.008515 3.339122 2.466297 4.889844 3.823335 15 H 3.474116 2.678876 2.483712 4.076430 2.687004 16 H 2.487261 2.728759 3.538002 2.462652 2.753704 6 7 8 9 10 6 H 0.000000 7 H 1.810170 0.000000 8 H 3.754367 2.566504 0.000000 9 C 4.059099 3.533778 2.497813 0.000000 10 C 3.384802 2.736129 2.719941 1.349420 0.000000 11 C 2.489433 2.503976 3.499208 2.381689 1.353505 12 H 4.953449 4.154006 2.517338 1.067768 2.111132 13 H 3.876400 2.761066 2.763120 2.081096 1.075079 14 H 2.507858 2.494515 4.119271 3.345039 2.116216 15 H 2.497913 3.144987 4.028449 2.694056 2.132904 16 H 4.167408 4.079083 3.129410 1.077817 2.135050 11 12 13 14 15 11 C 0.000000 12 H 3.345760 0.000000 13 H 2.083182 2.409763 0.000000 14 H 1.065230 4.221494 2.415529 0.000000 15 H 1.076807 3.754980 3.059983 1.809741 0.000000 16 H 2.701737 1.810424 3.061957 3.760478 2.568793 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 0.835709 1.362658 0.243690 2 6 0 1.293133 0.238858 -0.340990 3 6 0 1.283344 -0.976084 0.257362 4 1 0 0.811424 2.290043 -0.280189 5 1 0 1.509896 0.273998 -1.393360 6 1 0 1.619116 -1.852464 -0.251425 7 1 0 1.108953 -1.100466 1.314125 8 1 0 0.626830 1.420294 1.297669 9 6 0 -1.292109 0.976120 -0.238381 10 6 0 -1.299644 -0.243443 0.339152 11 6 0 -0.820772 -1.358360 -0.260532 12 1 0 -1.639478 1.839458 0.285175 13 1 0 -1.532821 -0.300970 1.387061 14 1 0 -0.799133 -2.297325 0.242052 15 1 0 -0.595124 -1.394053 -1.312825 16 1 0 -1.107627 1.122993 -1.290087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6214884 3.9416397 2.4776908 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 232.4570468326 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) = -231.598436325 A.U. after 14 cycles Convg = 0.4651D-08 -V/T = 2.0003 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 -0.023250245 0.013670328 -0.023988469 2 6 0.007285481 -0.005745971 0.041954234 3 6 0.016563031 0.002941465 -0.032831418 4 1 -0.004287605 -0.000668771 0.008685844 5 1 0.000387303 -0.000694999 0.003051383 6 1 0.003371140 -0.003124963 0.006922583 7 1 -0.001745003 -0.000000574 0.008876854 8 1 0.002260279 -0.002752726 0.007616581 9 6 -0.017583316 0.000215333 0.029576297 10 6 -0.003074800 0.004943235 -0.041155134 11 6 0.020193068 -0.016585155 0.027039344 12 1 -0.003512337 0.002746114 -0.005483348 13 1 -0.000302837 0.000725471 -0.002818596 14 1 0.004099496 0.000996728 -0.009650914 15 1 -0.002456531 0.002944015 -0.008543200 16 1 0.002052875 0.000390469 -0.009252042 ------------------------------------------------------------------- Cartesian Forces: Max 0.041954234 RMS 0.014074592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015703990 RMS 0.002978055 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 --- 0.01640 0.01932 0.01969 0.02820 0.02927 Eigenvalues --- 0.03612 0.03858 0.03974 0.04010 0.04117 Eigenvalues --- 0.04607 0.04806 0.05022 0.05196 0.05325 Eigenvalues --- 0.05785 0.06023 0.06078 0.06448 0.06503 Eigenvalues --- 0.07087 0.07783 0.09173 0.09522 0.09901 Eigenvalues --- 0.10620 0.25578 0.25903 0.26225 0.26621 Eigenvalues --- 0.28005 0.28658 0.29716 0.29932 0.32238 Eigenvalues --- 0.32420 0.32824 0.36500 0.36526 0.39765 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.39668617D-02 EMin= 1.64011010D-02 Quartic linear search produced a step of 0.49367. Iteration 1 RMS(Cart)= 0.02276833 RMS(Int)= 0.00215582 Iteration 2 RMS(Cart)= 0.00119906 RMS(Int)= 0.00116226 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00116226 Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00004510 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00004860 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00005561 Iteration 4 RMS(Cart)= 0.00000585 RMS(Int)= 0.00006306 Iteration 5 RMS(Cart)= 0.00000467 RMS(Int)= 0.00006981 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00007557 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00008036 Iteration 8 RMS(Cart)= 0.00000238 RMS(Int)= 0.00008428 Iteration 9 RMS(Cart)= 0.00000190 RMS(Int)= 0.00008747 Iteration 10 RMS(Cart)= 0.00000151 RMS(Int)= 0.00009004 Iteration 11 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009211 Iteration 12 RMS(Cart)= 0.00000097 RMS(Int)= 0.00009378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54518 0.01570 -0.02565 0.06199 0.03716 2.58235 R2 2.01332 0.00527 -0.00424 0.01533 0.01118 2.02450 R3 2.03339 -0.00207 0.00121 -0.00733 -0.00692 2.02646 R4 4.18710 -0.00394 0.00000 0.00000 0.00000 4.18711 R5 5.05247 0.00670 0.06775 0.08102 0.14786 5.20032 R6 4.76406 -0.00082 0.02831 0.02573 0.05330 4.81737 R7 4.70024 -0.00132 -0.00292 0.01384 0.01031 4.71055 R8 2.55931 0.01350 -0.02067 0.05231 0.03364 2.59295 R9 2.03153 0.00129 -0.00038 0.00407 0.00370 2.03522 R10 5.08388 0.00640 0.04579 0.07256 0.11757 5.20144 R11 5.14675 0.00678 0.13498 0.11395 0.24883 5.39558 R12 5.00908 0.00595 0.07188 0.08071 0.15174 5.16082 R13 5.06234 0.00426 0.07877 0.08704 0.16640 5.22875 R14 5.15661 0.00370 0.05682 0.07110 0.12869 5.28529 R15 2.01736 0.00436 -0.00300 0.01185 0.00902 2.02638 R16 2.03760 -0.00270 0.00268 -0.01042 -0.00815 2.02946 R17 5.07604 0.00547 0.04762 0.06944 0.11625 5.19230 R18 4.15811 -0.00455 0.00000 0.00000 0.00000 4.15811 R19 4.66063 0.00038 0.04394 0.04512 0.08838 4.74900 R20 4.69354 -0.00111 -0.00677 0.01720 0.00964 4.70318 R21 4.68751 0.00052 0.04054 0.04051 0.08053 4.76804 R22 4.70435 -0.00071 0.03285 0.03305 0.06506 4.76940 R23 5.17053 0.00317 0.05523 0.06909 0.12506 5.29559 R24 4.73183 -0.00180 -0.00789 0.01152 0.00306 4.73488 R25 4.72018 -0.00098 -0.00602 0.01423 0.00753 4.72771 R26 5.13994 0.00455 0.07410 0.08355 0.15801 5.29796 R27 2.55003 0.01440 -0.02380 0.05630 0.03436 2.58440 R28 2.01779 0.00450 -0.00276 0.01163 0.00898 2.02676 R29 2.03678 -0.00299 0.00244 -0.01020 -0.00821 2.02857 R30 2.55775 0.01402 -0.02144 0.05514 0.03450 2.59226 R31 2.03160 0.00116 -0.00035 0.00366 0.00332 2.03492 R32 2.01299 0.00530 -0.00444 0.01579 0.01156 2.02455 R33 2.03487 -0.00212 0.00163 -0.00805 -0.00736 2.02751 A1 2.11833 0.00061 -0.00097 0.00302 -0.00173 2.11660 A2 2.13629 -0.00438 0.00694 -0.01791 -0.01363 2.12266 A3 2.09255 0.00150 0.02443 0.01752 0.04202 2.13456 A4 2.01595 0.00323 -0.01152 0.00707 -0.00600 2.00995 A5 2.12028 0.00341 0.00894 0.02111 0.02968 2.14996 A6 1.39091 0.00023 0.02136 0.01583 0.03707 1.42798 A7 1.33136 0.00268 0.01813 0.02508 0.04357 1.37493 A8 1.35222 0.00253 -0.00335 0.01364 0.01053 1.36275 A9 2.04599 0.00206 -0.00436 0.00807 0.00329 2.04928 A10 0.83508 0.00325 -0.01521 0.00398 -0.01133 0.82375 A11 0.85014 0.00061 -0.00923 -0.00557 -0.01549 0.83465 A12 0.73960 0.00131 -0.00565 -0.00068 -0.00678 0.73282 A13 2.15828 0.00070 -0.00502 0.00360 -0.00832 2.14996 A14 2.05574 -0.00051 -0.00057 -0.00456 -0.00585 2.04989 A15 1.79133 0.00115 -0.03325 -0.01196 -0.04523 1.74611 A16 2.01163 -0.00071 -0.03659 -0.02425 -0.06058 1.95106 A17 2.05248 -0.00054 -0.00175 -0.00570 -0.00836 2.04412 A18 1.79471 0.00085 -0.04000 -0.01503 -0.05535 1.73936 A19 2.02413 -0.00115 -0.04347 -0.02818 -0.07146 1.95267 A20 1.79481 0.00083 0.00501 0.00845 0.01290 1.80770 A21 2.02885 0.00163 -0.00850 0.00411 -0.00416 2.02469 A22 1.78259 0.00075 0.00483 0.00771 0.01196 1.79455 A23 1.37650 0.00149 0.01098 0.01579 0.02581 1.40231 A24 1.39624 0.00165 0.00890 0.01537 0.02357 1.41981 A25 0.92431 0.00454 -0.02251 0.00778 -0.01482 0.90949 A26 1.05127 0.00258 -0.02087 -0.00141 -0.02226 1.02901 A27 0.81155 0.00041 -0.02142 -0.01194 -0.03203 0.77952 A28 0.80471 0.00029 -0.01831 -0.01121 -0.02878 0.77593 A29 1.05199 0.00247 -0.02018 -0.00211 -0.02215 1.02984 A30 0.98984 0.00157 -0.01611 -0.00420 -0.02050 0.96934 A31 2.12187 0.00016 0.00007 0.00037 -0.00402 2.11785 A32 2.13845 -0.00429 0.00753 -0.01962 -0.01531 2.12314 A33 2.07595 0.00229 0.03259 0.02308 0.05578 2.13173 A34 2.00785 0.00342 -0.01420 0.01011 -0.00587 2.00197 A35 2.14227 0.00327 0.00741 0.01896 0.02583 2.16810 A36 1.39269 0.00014 0.01845 0.01512 0.03316 1.42585 A37 1.36784 0.00215 0.01454 0.01959 0.03452 1.40236 A38 1.37731 0.00253 -0.00484 0.01334 0.00882 1.38613 A39 2.06901 0.00212 -0.00532 0.00700 0.00113 2.07015 A40 0.84244 0.00331 -0.01395 0.00349 -0.01061 0.83183 A41 0.84715 0.00090 -0.00716 -0.00357 -0.01156 0.83558 A42 0.74853 0.00148 -0.00659 -0.00173 -0.00896 0.73957 A43 0.83606 0.00360 -0.01452 0.00534 -0.00933 0.82673 A44 0.84187 0.00111 -0.00772 -0.00210 -0.01056 0.83131 A45 2.15664 0.00312 0.00448 0.01619 0.02009 2.17673 A46 0.74466 0.00145 -0.00611 -0.00122 -0.00791 0.73675 A47 2.08366 0.00212 0.03220 0.02260 0.05492 2.13857 A48 1.42615 -0.00039 0.01579 0.00927 0.02470 1.45086 A49 1.33484 0.00263 -0.00228 0.01527 0.01322 1.34806 A50 1.37415 0.00189 0.01288 0.01698 0.03004 1.40419 A51 2.03122 0.00224 -0.00285 0.00905 0.00566 2.03689 A52 2.11656 0.00057 -0.00160 0.00347 -0.00204 2.11452 A53 2.14329 -0.00463 0.00912 -0.02134 -0.01548 2.12780 A54 2.00860 0.00346 -0.01400 0.00947 -0.00626 2.00234 A55 0.92073 0.00467 -0.02225 0.00844 -0.01396 0.90677 A56 1.04468 0.00259 -0.01960 -0.00139 -0.02097 1.02371 A57 1.76852 0.00139 -0.03218 -0.00945 -0.04175 1.72677 A58 1.81334 0.00059 0.00388 0.00649 0.00983 1.82317 A59 0.80436 0.00029 -0.01778 -0.01143 -0.02849 0.77586 A60 0.80295 0.00069 -0.02115 -0.00989 -0.02981 0.77314 A61 2.04808 0.00158 -0.00874 0.00363 -0.00488 2.04320 A62 1.04313 0.00278 -0.02035 0.00005 -0.02028 1.02285 A63 1.80092 0.00098 -0.04007 -0.01502 -0.05543 1.74549 A64 1.79635 0.00074 0.00562 0.00801 0.01314 1.80950 A65 0.97946 0.00175 -0.01546 -0.00277 -0.01849 0.96097 A66 2.01603 -0.00093 -0.04221 -0.02751 -0.06968 1.94636 A67 1.39676 0.00153 0.00940 0.01523 0.02396 1.42072 A68 1.99260 -0.00048 -0.03614 -0.02158 -0.05746 1.93514 A69 1.41300 0.00131 0.00962 0.01402 0.02275 1.43575 A70 2.15659 0.00080 -0.00556 0.00428 -0.00798 2.14860 A71 2.05640 -0.00059 -0.00040 -0.00549 -0.00677 2.04963 A72 2.05389 -0.00053 -0.00122 -0.00525 -0.00718 2.04671 A73 0.84743 0.00305 -0.01539 0.00179 -0.01365 0.83378 A74 0.85321 0.00070 -0.00868 -0.00562 -0.01510 0.83810 A75 2.12853 0.00354 0.01098 0.02280 0.03335 2.16188 A76 0.74190 0.00137 -0.00547 -0.00087 -0.00687 0.73503 A77 2.10439 0.00169 0.02375 0.01704 0.04077 2.14516 A78 1.37292 0.00058 0.02354 0.02031 0.04365 1.41657 A79 1.36087 0.00268 -0.00415 0.01444 0.01071 1.37158 A80 1.34737 0.00266 0.01961 0.02589 0.04591 1.39328 A81 2.04482 0.00222 -0.00393 0.00936 0.00502 2.04984 A82 2.12261 0.00031 0.00041 0.00098 -0.00268 2.11994 A83 2.13462 -0.00420 0.00632 -0.01766 -0.01434 2.12028 A84 2.01262 0.00322 -0.01258 0.00786 -0.00644 2.00618 D1 -3.08221 0.00036 0.01959 0.00857 0.02745 -3.05476 D2 -0.14089 -0.00179 -0.04659 -0.03170 -0.07846 -0.21936 D3 -2.08170 -0.00322 -0.02980 -0.03123 -0.06169 -2.14340 D4 -1.71898 -0.00300 -0.04041 -0.03603 -0.07531 -1.79429 D5 0.23707 0.00376 0.07844 0.06250 0.14028 0.37735 D6 -3.10480 0.00161 0.01227 0.02224 0.03437 -3.07043 D7 1.23757 0.00018 0.02906 0.02270 0.05114 1.28872 D8 1.60030 0.00041 0.01844 0.01791 0.03753 1.63783 D9 -1.40239 0.00207 0.06284 0.04353 0.10649 -1.29590 D10 1.53893 -0.00007 -0.00333 0.00326 0.00058 1.53950 D11 -0.40188 -0.00150 0.01346 0.00373 0.01735 -0.38454 D12 -0.03916 -0.00128 0.00284 -0.00107 0.00373 -0.03543 D13 2.54201 -0.00086 0.00405 -0.00214 0.00255 2.54456 D14 3.00102 -0.00230 0.00471 -0.00912 -0.00334 2.99768 D15 2.07591 0.00021 0.01851 0.01187 0.03085 2.10676 D16 -2.06889 0.00044 0.00453 0.00467 0.00953 -2.05936 D17 3.12035 -0.00090 0.00377 -0.00185 0.00247 3.12282 D18 -2.70383 -0.00234 0.00443 -0.00883 -0.00342 -2.70725 D19 2.65424 0.00017 0.01823 0.01215 0.03077 2.68501 D20 -1.49055 0.00040 0.00424 0.00495 0.00945 -1.48110 D21 2.10954 -0.00094 0.00011 -0.00189 -0.00131 2.10823 D22 2.56855 -0.00237 0.00077 -0.00887 -0.00720 2.56134 D23 1.64343 0.00014 0.01457 0.01211 0.02699 1.67042 D24 -2.50136 0.00037 0.00058 0.00491 0.00567 -2.49569 D25 3.09892 0.00005 -0.01408 -0.00630 -0.01979 3.07913 D26 -0.23727 -0.00411 -0.07862 -0.06389 -0.14203 -0.37929 D27 1.42571 -0.00178 -0.05904 -0.04216 -0.10133 1.32438 D28 0.15726 0.00219 0.05193 0.03378 0.08552 0.24279 D29 3.10426 -0.00197 -0.01260 -0.02381 -0.03671 3.06755 D30 -1.51596 0.00036 0.00697 -0.00208 0.00399 -1.51197 D31 2.11367 0.00351 0.02969 0.03158 0.06243 2.17611 D32 -1.22252 -0.00065 -0.03485 -0.02601 -0.05980 -1.28232 D33 0.44045 0.00168 -0.01528 -0.00428 -0.01910 0.42135 D34 1.76475 0.00333 0.03814 0.03466 0.07240 1.83715 D35 -1.57144 -0.00082 -0.02640 -0.02293 -0.04984 -1.62128 D36 0.09153 0.00151 -0.00682 -0.00120 -0.00914 0.08240 D37 2.64943 0.00014 0.02081 0.01266 0.03327 2.68270 D38 1.62759 0.00040 0.01854 0.01596 0.03457 1.66215 D39 2.06250 0.00027 0.02385 0.01477 0.03884 2.10135 D40 -1.49348 0.00024 0.00329 0.00360 0.00687 -1.48661 D41 -2.51532 0.00050 0.00102 0.00691 0.00817 -2.50715 D42 -2.08041 0.00037 0.00634 0.00572 0.01245 -2.06796 D43 3.12059 -0.00079 0.00423 -0.00111 0.00367 3.12426 D44 2.09875 -0.00053 0.00196 0.00220 0.00497 2.10371 D45 2.53366 -0.00066 0.00728 0.00100 0.00924 2.54290 D46 -2.69769 -0.00222 0.00256 -0.00943 -0.00571 -2.70340 D47 2.56366 -0.00196 0.00029 -0.00613 -0.00442 2.55924 D48 2.99857 -0.00209 0.00561 -0.00732 -0.00014 2.99843 D49 2.42748 -0.00098 -0.00527 -0.00684 -0.01194 2.41554 D50 -2.43155 0.00104 0.00128 0.00641 0.00795 -2.42360 D51 3.12174 -0.00008 0.00072 -0.00038 0.00038 3.12212 D52 1.72721 -0.00188 -0.00769 -0.01274 -0.02058 1.70663 D53 -3.13182 0.00015 -0.00115 0.00052 -0.00069 -3.13251 D54 2.42146 -0.00098 -0.00171 -0.00628 -0.00826 2.41321 D55 -3.12251 0.00008 -0.00143 -0.00024 -0.00169 -3.12420 D56 -1.69836 0.00210 0.00512 0.01302 0.01820 -1.68016 D57 -2.42826 0.00097 0.00455 0.00622 0.01063 -2.41762 D58 -2.64100 -0.00031 -0.01720 -0.01311 -0.03073 -2.67173 D59 -1.63429 -0.00016 -0.01353 -0.01243 -0.02638 -1.66068 D60 -2.10536 -0.00014 -0.01806 -0.01031 -0.02886 -2.13423 D61 1.50469 -0.00051 -0.00473 -0.00645 -0.01139 1.49330 D62 2.51139 -0.00036 -0.00107 -0.00577 -0.00703 2.50436 D63 2.04032 -0.00034 -0.00560 -0.00365 -0.00951 2.03081 D64 -3.08500 0.00055 -0.00466 -0.00051 -0.00583 -3.09083 D65 -2.07829 0.00071 -0.00100 0.00018 -0.00148 -2.07977 D66 -2.54936 0.00073 -0.00553 0.00229 -0.00396 -2.55332 D67 2.74201 0.00206 -0.00537 0.00629 -0.00011 2.74190 D68 -2.53447 0.00221 -0.00171 0.00698 0.00424 -2.53023 D69 -3.00554 0.00223 -0.00624 0.00909 0.00176 -3.00378 D70 1.01588 -0.00391 0.00114 -0.01670 -0.01391 1.00196 D71 -2.54074 0.00060 -0.00739 0.00047 -0.00805 -2.54879 D72 -3.00232 0.00214 -0.00608 0.00892 0.00115 -3.00118 D73 -2.09914 -0.00012 -0.02152 -0.01198 -0.03387 -2.13301 D74 2.03615 -0.00019 -0.00548 -0.00291 -0.00886 2.02729 D75 -3.08438 0.00030 -0.00496 -0.00198 -0.00751 -3.09189 D76 2.73722 0.00184 -0.00365 0.00647 0.00168 2.73890 D77 -2.64278 -0.00042 -0.01908 -0.01443 -0.03334 -2.67612 D78 1.49251 -0.00049 -0.00304 -0.00536 -0.00833 1.48418 D79 -2.06282 0.00033 -0.00396 -0.00436 -0.00922 -2.07204 D80 -2.52440 0.00187 -0.00265 0.00409 -0.00002 -2.52443 D81 -1.62122 -0.00039 -0.01808 -0.01681 -0.03504 -1.65626 D82 2.51407 -0.00046 -0.00205 -0.00774 -0.01003 2.50404 D83 1.97604 0.00325 0.00649 0.01439 0.01956 1.99560 D84 0.97454 -0.00381 0.00340 -0.01434 -0.00932 0.96522 D85 1.94985 0.00322 0.00739 0.01419 0.02045 1.97030 D86 -0.39385 -0.00170 0.01317 0.00313 0.01576 -0.37809 D87 -0.03531 -0.00151 0.00371 -0.00078 0.00419 -0.03112 D88 -1.37333 0.00161 0.05731 0.03965 0.09701 -1.27632 D89 1.57039 -0.00042 -0.00805 0.00031 -0.00712 1.56327 D90 -2.11364 -0.00304 -0.02816 -0.02741 -0.05679 -2.17043 D91 -1.75510 -0.00284 -0.03762 -0.03133 -0.06836 -1.82346 D92 -3.09311 0.00027 0.01598 0.00911 0.02445 -3.06866 D93 -0.14940 -0.00176 -0.04937 -0.03023 -0.07967 -0.22907 D94 1.22069 0.00047 0.03578 0.02592 0.06069 1.28139 D95 1.57924 0.00067 0.02632 0.02201 0.04913 1.62836 D96 0.24122 0.00378 0.07992 0.06244 0.14194 0.38316 D97 -3.09825 0.00176 0.01456 0.02310 0.03782 -3.06043 D98 0.44132 0.00146 -0.01596 -0.00598 -0.02225 0.41907 D99 2.10781 0.00358 0.03049 0.03344 0.06455 2.17236 D100 -1.21676 -0.00060 -0.03010 -0.02571 -0.05515 -1.27190 D101 0.09060 0.00117 -0.00700 -0.00246 -0.01115 0.07945 D102 1.75708 0.00330 0.03945 0.03696 0.07566 1.83274 D103 -1.56748 -0.00089 -0.02114 -0.02219 -0.04405 -1.61153 D104 1.42289 -0.00196 -0.06365 -0.04474 -0.10863 1.31425 D105 3.08938 0.00017 -0.01720 -0.00531 -0.02183 3.06754 D106 -0.23519 -0.00402 -0.07779 -0.06446 -0.14154 -0.37672 D107 -1.52109 0.00008 0.00159 -0.00542 -0.00472 -1.52581 D108 0.14539 0.00220 0.04804 0.03400 0.08209 0.22748 D109 3.10401 -0.00198 -0.01255 -0.02515 -0.03762 3.06640 Item Value Threshold Converged? Maximum Force 0.014793 0.000450 NO RMS Force 0.002851 0.000300 NO Maximum Displacement 0.135187 0.001800 NO RMS Displacement 0.023249 0.001200 NO Predicted change in Energy=-1.008828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991504 0.633730 0.039445 2 6 0 0.339897 0.598320 0.345213 3 6 0 1.245297 -0.179983 -0.330978 4 1 0 -1.658066 1.310504 0.534823 5 1 0 0.733849 1.403730 0.941897 6 1 0 2.292544 -0.142736 -0.103494 7 1 0 0.938418 -1.042262 -0.892806 8 1 0 -1.467018 -0.165054 -0.495142 9 6 0 -0.840200 1.887185 -1.781373 10 6 0 0.076714 1.123066 -2.449003 11 6 0 1.407920 1.091514 -2.119414 12 1 0 -1.884131 1.838143 -2.022407 13 1 0 -0.298216 0.323056 -3.064619 14 1 0 2.091600 0.433220 -2.616419 15 1 0 1.867515 1.888461 -1.567334 16 1 0 -0.551885 2.747116 -1.207143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366519 0.000000 3 C 2.408863 1.372129 0.000000 4 H 1.071320 2.129557 3.376489 0.000000 5 H 2.093839 1.076994 2.095217 2.428098 0.000000 6 H 3.377618 2.136196 1.072316 4.257543 2.431857 7 H 2.720780 2.140660 1.073941 3.783564 3.064451 8 H 1.072359 2.133981 2.717320 1.809585 3.061043 9 C 2.215721 2.752485 3.275077 2.523139 3.182383 10 C 2.751893 2.855218 2.747645 3.456561 3.465373 11 C 3.259980 2.730988 2.200376 4.061181 3.150155 12 H 2.549241 3.476936 4.089876 2.620865 3.978648 13 H 3.195681 3.479930 3.179351 3.972433 4.276118 14 H 4.074230 3.444849 2.513064 4.975936 3.930266 15 H 3.511421 2.766933 2.488813 4.145216 2.795783 16 H 2.492718 2.796857 3.544776 2.514346 2.841861 6 7 8 9 10 6 H 0.000000 7 H 1.807157 0.000000 8 H 3.779973 2.591092 0.000000 9 C 4.092670 3.540437 2.501795 0.000000 10 C 3.466060 2.802307 2.803558 1.367604 0.000000 11 C 2.523859 2.505593 3.533057 2.408611 1.371763 12 H 5.005070 4.188020 2.553296 1.072517 2.130313 13 H 3.961977 2.847829 2.864710 2.094508 1.076833 14 H 2.585904 2.545136 4.185871 3.377391 2.136277 15 H 2.539535 3.147593 4.060250 2.716162 2.137788 16 H 4.202388 4.084017 3.134509 1.073474 2.138900 11 12 13 14 15 11 C 0.000000 12 H 3.377049 0.000000 13 H 2.096387 2.428336 0.000000 14 H 1.071347 4.258297 2.433976 0.000000 15 H 1.072914 3.779480 3.063127 1.807905 0.000000 16 H 2.722883 1.807143 3.064413 3.785259 2.592397 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 1.016766 1.255630 0.246405 2 6 0 1.387251 0.067825 -0.318604 3 6 0 1.133271 -1.150379 0.259507 4 1 0 1.159906 2.184598 -0.267652 5 1 0 1.632554 0.071999 -1.367282 6 1 0 1.386674 -2.066786 -0.236323 7 1 0 0.947655 -1.246454 1.312914 8 1 0 0.820880 1.341487 1.297219 9 6 0 -1.141839 1.151370 -0.242445 10 6 0 -1.393017 -0.071393 0.316215 11 6 0 -1.002310 -1.253129 -0.260485 12 1 0 -1.402711 2.058332 0.267124 13 1 0 -1.656698 -0.095257 1.359993 14 1 0 -1.153362 -2.192513 0.231982 15 1 0 -0.790612 -1.321342 -1.310092 16 1 0 -0.945014 1.266386 -1.291434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547916 3.7878491 2.3865300 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 229.5412701557 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) = -231.610137117 A.U. after 13 cycles Convg = 0.9630D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007056314 0.011249698 -0.016674087 2 6 0.003277579 0.000322786 0.013456502 3 6 0.007101346 0.007853482 -0.021264371 4 1 -0.000539228 -0.001863310 0.005209290 5 1 -0.000534427 -0.002568807 0.003576005 6 1 -0.000019218 -0.001446915 0.004842664 7 1 -0.002174246 -0.001267426 0.004725659 8 1 0.001081275 -0.003321593 0.003820403 9 6 -0.007413661 -0.005266079 0.017852088 10 6 -0.001671671 -0.000782863 -0.012979219 11 6 0.006355185 -0.013641738 0.019725230 12 1 -0.000071695 0.001195382 -0.003849168 13 1 0.000253547 0.002538696 -0.003274790 14 1 0.000209009 0.001970662 -0.005774364 15 1 -0.001232027 0.003518745 -0.004502185 16 1 0.002434546 0.001509281 -0.004889655 ------------------------------------------------------------------- Cartesian Forces: Max 0.021264371 RMS 0.007455454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005031841 RMS 0.001242545 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= -1.17D-02 DEPred=-1.01D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 7.36D-01 DXNew= 8.4853D-01 2.2089D+00 Trust test= 1.16D+00 RLast= 7.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01384 0.01894 0.01899 0.02690 0.02764 Eigenvalues --- 0.03546 0.03909 0.03948 0.03958 0.04133 Eigenvalues --- 0.04581 0.04863 0.04944 0.05231 0.05332 Eigenvalues --- 0.05926 0.05992 0.06289 0.06376 0.06549 Eigenvalues --- 0.07233 0.07650 0.09323 0.09622 0.09883 Eigenvalues --- 0.10804 0.25838 0.26152 0.26369 0.26644 Eigenvalues --- 0.27995 0.28480 0.29350 0.29744 0.32260 Eigenvalues --- 0.32659 0.33006 0.36125 0.36526 0.36932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.53887272D-03 EMin= 1.38371180D-02 Quartic linear search produced a step of 0.75408. Iteration 1 RMS(Cart)= 0.02184371 RMS(Int)= 0.00138406 Iteration 2 RMS(Cart)= 0.00053717 RMS(Int)= 0.00122193 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00122193 Iteration 1 RMS(Cart)= 0.00002596 RMS(Int)= 0.00010030 Iteration 2 RMS(Cart)= 0.00002062 RMS(Int)= 0.00010819 Iteration 3 RMS(Cart)= 0.00001637 RMS(Int)= 0.00012392 Iteration 4 RMS(Cart)= 0.00001300 RMS(Int)= 0.00014047 Iteration 5 RMS(Cart)= 0.00001033 RMS(Int)= 0.00015537 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00016801 Iteration 7 RMS(Cart)= 0.00000651 RMS(Int)= 0.00017845 Iteration 8 RMS(Cart)= 0.00000517 RMS(Int)= 0.00018695 Iteration 9 RMS(Cart)= 0.00000411 RMS(Int)= 0.00019382 Iteration 10 RMS(Cart)= 0.00000326 RMS(Int)= 0.00019933 Iteration 11 RMS(Cart)= 0.00000259 RMS(Int)= 0.00020375 Iteration 12 RMS(Cart)= 0.00000206 RMS(Int)= 0.00020728 Iteration 13 RMS(Cart)= 0.00000163 RMS(Int)= 0.00021010 Iteration 14 RMS(Cart)= 0.00000130 RMS(Int)= 0.00021235 Iteration 15 RMS(Cart)= 0.00000103 RMS(Int)= 0.00021414 Iteration 16 RMS(Cart)= 0.00000082 RMS(Int)= 0.00021556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58235 0.00503 0.02802 -0.00865 0.01925 2.60160 R2 2.02450 0.00147 0.00843 -0.00185 0.00665 2.03115 R3 2.02646 0.00011 -0.00522 0.00495 -0.00109 2.02537 R4 4.18711 -0.00298 0.00000 0.00000 -0.00007 4.18704 R5 5.20032 0.00114 0.11150 -0.00107 0.11023 5.31055 R6 4.81737 -0.00069 0.04020 0.01742 0.05753 4.87490 R7 4.71055 -0.00064 0.00778 0.02455 0.03247 4.74303 R8 2.59295 0.00440 0.02537 -0.00762 0.01844 2.61139 R9 2.03522 -0.00014 0.00279 -0.00284 -0.00005 2.03517 R10 5.20144 0.00114 0.08865 0.00023 0.08846 5.28990 R11 5.39558 0.00212 0.18763 0.01211 0.20141 5.59699 R12 5.16082 0.00076 0.11442 0.00179 0.11610 5.27692 R13 5.22875 0.00127 0.12548 0.02598 0.15357 5.38231 R14 5.28529 0.00092 0.09704 0.01507 0.11475 5.40005 R15 2.02638 0.00127 0.00680 -0.00175 0.00511 2.03150 R16 2.02946 -0.00037 -0.00614 0.00336 -0.00334 2.02611 R17 5.19230 0.00055 0.08766 -0.00100 0.08622 5.27852 R18 4.15811 -0.00367 0.00000 0.00000 -0.00007 4.15804 R19 4.74900 -0.00030 0.06664 0.02718 0.09397 4.84297 R20 4.70318 -0.00069 0.00727 0.02956 0.03634 4.73951 R21 4.76804 0.00000 0.06073 0.02535 0.08619 4.85423 R22 4.76940 -0.00085 0.04906 0.02160 0.07071 4.84011 R23 5.29559 0.00063 0.09430 0.01541 0.11215 5.40774 R24 4.73488 -0.00112 0.00230 0.02376 0.02618 4.76106 R25 4.72771 -0.00046 0.00567 0.02518 0.03054 4.75824 R26 5.29796 0.00126 0.11915 0.01732 0.13840 5.43636 R27 2.58440 0.00468 0.02591 -0.00785 0.01864 2.60303 R28 2.02676 0.00117 0.00677 -0.00227 0.00453 2.03129 R29 2.02857 -0.00052 -0.00619 0.00381 -0.00304 2.02553 R30 2.59226 0.00466 0.02602 -0.00714 0.01862 2.61087 R31 2.03492 -0.00010 0.00250 -0.00246 0.00004 2.03496 R32 2.02455 0.00155 0.00872 -0.00197 0.00689 2.03144 R33 2.02751 0.00002 -0.00555 0.00463 -0.00177 2.02574 A1 2.11660 -0.00043 -0.00131 -0.01211 -0.01740 2.09920 A2 2.12266 -0.00169 -0.01028 -0.00213 -0.01563 2.10703 A3 2.13456 0.00063 0.03168 -0.00003 0.03145 2.16601 A4 2.00995 0.00141 -0.00452 0.00612 -0.00106 2.00889 A5 2.14996 0.00198 0.02238 0.01299 0.03513 2.18509 A6 1.42798 0.00103 0.02795 0.01879 0.04714 1.47512 A7 1.37493 0.00165 0.03286 0.01537 0.04903 1.42396 A8 1.36275 0.00141 0.00794 0.01280 0.02131 1.38406 A9 2.04928 0.00142 0.00248 0.01186 0.01419 2.06347 A10 0.82375 0.00096 -0.00854 -0.00578 -0.01492 0.80884 A11 0.83465 0.00028 -0.01168 -0.00371 -0.01637 0.81829 A12 0.73282 0.00065 -0.00511 -0.00073 -0.00656 0.72627 A13 2.14996 -0.00030 -0.00627 -0.00794 -0.01961 2.13035 A14 2.04989 0.00006 -0.00441 0.00397 -0.00055 2.04934 A15 1.74611 0.00013 -0.03410 -0.00627 -0.04048 1.70563 A16 1.95106 -0.00054 -0.04568 -0.00856 -0.05411 1.89694 A17 2.04412 0.00013 -0.00630 0.00651 0.00013 2.04425 A18 1.73936 -0.00006 -0.04174 -0.00633 -0.04843 1.69093 A19 1.95267 -0.00083 -0.05389 -0.00943 -0.06335 1.88932 A20 1.80770 0.00097 0.00973 0.01235 0.02167 1.82937 A21 2.02469 0.00134 -0.00314 0.01447 0.01109 2.03578 A22 1.79455 0.00097 0.00902 0.01394 0.02252 1.81706 A23 1.40231 0.00101 0.01946 0.01400 0.03291 1.43522 A24 1.41981 0.00107 0.01777 0.01173 0.02926 1.44907 A25 0.90949 0.00152 -0.01117 -0.00502 -0.01691 0.89259 A26 1.02901 0.00077 -0.01678 -0.00800 -0.02527 1.00374 A27 0.77952 0.00020 -0.02416 -0.00389 -0.02756 0.75196 A28 0.77593 0.00009 -0.02170 -0.00405 -0.02569 0.75024 A29 1.02984 0.00068 -0.01670 -0.00857 -0.02573 1.00411 A30 0.96934 0.00009 -0.01546 -0.01275 -0.02874 0.94060 A31 2.11785 -0.00070 -0.00303 -0.01337 -0.02091 2.09695 A32 2.12314 -0.00181 -0.01154 -0.00459 -0.01978 2.10336 A33 2.13173 0.00097 0.04206 -0.00066 0.04119 2.17291 A34 2.00197 0.00162 -0.00443 0.00971 0.00233 2.00431 A35 2.16810 0.00197 0.01948 0.01109 0.03036 2.19847 A36 1.42585 0.00104 0.02501 0.01931 0.04457 1.47043 A37 1.40236 0.00135 0.02603 0.01125 0.03835 1.44071 A38 1.38613 0.00151 0.00665 0.01264 0.02015 1.40628 A39 2.07015 0.00160 0.00085 0.01079 0.01172 2.08187 A40 0.83183 0.00102 -0.00800 -0.00704 -0.01567 0.81616 A41 0.83558 0.00050 -0.00872 -0.00302 -0.01281 0.82277 A42 0.73957 0.00075 -0.00675 -0.00232 -0.00999 0.72959 A43 0.82673 0.00104 -0.00704 -0.00679 -0.01442 0.81231 A44 0.83131 0.00052 -0.00796 -0.00306 -0.01200 0.81931 A45 2.17673 0.00176 0.01515 0.00841 0.02317 2.19991 A46 0.73675 0.00068 -0.00597 -0.00202 -0.00879 0.72795 A47 2.13857 0.00074 0.04141 -0.00163 0.03958 2.17816 A48 1.45086 0.00074 0.01863 0.01526 0.03407 1.48493 A49 1.34806 0.00157 0.00997 0.01425 0.02499 1.37304 A50 1.40419 0.00118 0.02265 0.01018 0.03346 1.43765 A51 2.03689 0.00160 0.00427 0.01190 0.01630 2.05319 A52 2.11452 -0.00045 -0.00154 -0.01113 -0.01645 2.09807 A53 2.12780 -0.00197 -0.01168 -0.00536 -0.02061 2.10720 A54 2.00234 0.00169 -0.00472 0.00941 0.00211 2.00444 A55 0.90677 0.00154 -0.01052 -0.00496 -0.01625 0.89052 A56 1.02371 0.00073 -0.01581 -0.00817 -0.02452 0.99920 A57 1.72677 0.00010 -0.03148 -0.00542 -0.03718 1.68959 A58 1.82317 0.00085 0.00741 0.01180 0.01885 1.84202 A59 0.77586 0.00012 -0.02149 -0.00394 -0.02539 0.75047 A60 0.77314 0.00030 -0.02248 -0.00344 -0.02554 0.74761 A61 2.04320 0.00126 -0.00368 0.01321 0.00931 2.05251 A62 1.02285 0.00086 -0.01529 -0.00736 -0.02320 0.99965 A63 1.74549 0.00011 -0.04180 -0.00578 -0.04791 1.69759 A64 1.80950 0.00091 0.00991 0.01259 0.02217 1.83167 A65 0.96097 0.00019 -0.01394 -0.01184 -0.02640 0.93457 A66 1.94636 -0.00060 -0.05254 -0.00822 -0.06083 1.88552 A67 1.42072 0.00100 0.01806 0.01245 0.03021 1.45093 A68 1.93514 -0.00054 -0.04333 -0.00734 -0.05068 1.88446 A69 1.43575 0.00087 0.01716 0.01128 0.02800 1.46375 A70 2.14860 -0.00025 -0.00602 -0.00754 -0.01873 2.12988 A71 2.04963 0.00006 -0.00510 0.00466 -0.00052 2.04911 A72 2.04671 0.00010 -0.00541 0.00555 0.00000 2.04672 A73 0.83378 0.00092 -0.01029 -0.00687 -0.01777 0.81601 A74 0.83810 0.00037 -0.01139 -0.00391 -0.01637 0.82173 A75 2.16188 0.00212 0.02515 0.01373 0.03870 2.20058 A76 0.73503 0.00073 -0.00518 -0.00097 -0.00701 0.72802 A77 2.14516 0.00077 0.03074 -0.00144 0.02901 2.17417 A78 1.41657 0.00126 0.03291 0.02190 0.05522 1.47179 A79 1.37158 0.00158 0.00808 0.01405 0.02296 1.39454 A80 1.39328 0.00166 0.03462 0.01494 0.05057 1.44385 A81 2.04984 0.00167 0.00379 0.01389 0.01758 2.06741 A82 2.11994 -0.00066 -0.00202 -0.01418 -0.02049 2.09945 A83 2.12028 -0.00172 -0.01081 -0.00231 -0.01679 2.10348 A84 2.00618 0.00150 -0.00486 0.00736 -0.00072 2.00546 D1 -3.05476 -0.00053 0.02070 -0.01390 0.00602 -3.04874 D2 -0.21936 -0.00091 -0.05917 -0.00296 -0.06140 -0.28075 D3 -2.14340 -0.00217 -0.04652 -0.01717 -0.06308 -2.20648 D4 -1.79429 -0.00186 -0.05679 -0.01685 -0.07198 -1.86627 D5 0.37735 0.00222 0.10578 0.01907 0.12239 0.49974 D6 -3.07043 0.00184 0.02592 0.03001 0.05497 -3.01546 D7 1.28872 0.00058 0.03857 0.01581 0.05328 1.34200 D8 1.63783 0.00089 0.02830 0.01612 0.04438 1.68221 D9 -1.29590 0.00105 0.08030 0.00309 0.08274 -1.21316 D10 1.53950 0.00067 0.00044 0.01403 0.01532 1.55483 D11 -0.38454 -0.00059 0.01308 -0.00017 0.01364 -0.37090 D12 -0.03543 -0.00029 0.00281 0.00014 0.00474 -0.03069 D13 2.54456 -0.00058 0.00192 -0.00616 -0.00365 2.54091 D14 2.99768 -0.00080 -0.00252 -0.00290 -0.00458 2.99310 D15 2.10676 -0.00023 0.02326 -0.00775 0.01618 2.12293 D16 -2.05936 0.00021 0.00719 0.00016 0.00754 -2.05182 D17 3.12282 -0.00038 0.00186 -0.00090 0.00150 3.12432 D18 -2.70725 -0.00060 -0.00258 0.00236 0.00058 -2.70668 D19 2.68501 -0.00003 0.02320 -0.00249 0.02133 2.70634 D20 -1.48110 0.00041 0.00712 0.00542 0.01269 -1.46842 D21 2.10823 -0.00070 -0.00099 -0.00464 -0.00518 2.10304 D22 2.56134 -0.00092 -0.00543 -0.00138 -0.00611 2.55524 D23 1.67042 -0.00035 0.02035 -0.00623 0.01465 1.68507 D24 -2.49569 0.00009 0.00427 0.00168 0.00600 -2.48969 D25 3.07913 0.00071 -0.01493 0.01117 -0.00328 3.07585 D26 -0.37929 -0.00240 -0.10710 -0.01879 -0.12321 -0.50250 D27 1.32438 -0.00093 -0.07641 -0.00516 -0.08082 1.24356 D28 0.24279 0.00110 0.06449 0.00067 0.06405 0.30683 D29 3.06755 -0.00201 -0.02768 -0.02930 -0.05588 3.01167 D30 -1.51197 -0.00054 0.00301 -0.01566 -0.01349 -1.52546 D31 2.17611 0.00225 0.04708 0.01387 0.06042 2.23653 D32 -1.28232 -0.00085 -0.04509 -0.01610 -0.05951 -1.34183 D33 0.42135 0.00061 -0.01440 -0.00246 -0.01712 0.40424 D34 1.83715 0.00199 0.05459 0.01248 0.06576 1.90291 D35 -1.62128 -0.00111 -0.03758 -0.01748 -0.05417 -1.67545 D36 0.08240 0.00036 -0.00689 -0.00385 -0.01178 0.07062 D37 2.68270 -0.00005 0.02509 -0.00238 0.02289 2.70559 D38 1.66215 -0.00024 0.02607 -0.00447 0.02201 1.68417 D39 2.10135 -0.00023 0.02929 -0.00696 0.02292 2.12426 D40 -1.48661 0.00040 0.00518 0.00650 0.01150 -1.47511 D41 -2.50715 0.00021 0.00616 0.00440 0.01063 -2.49653 D42 -2.06796 0.00021 0.00938 0.00192 0.01153 -2.05643 D43 3.12426 -0.00036 0.00277 -0.00113 0.00207 3.12633 D44 2.10371 -0.00055 0.00374 -0.00323 0.00120 2.10491 D45 2.54290 -0.00055 0.00697 -0.00572 0.00210 2.54500 D46 -2.70340 -0.00054 -0.00431 0.00169 -0.00176 -2.70516 D47 2.55924 -0.00073 -0.00333 -0.00040 -0.00263 2.55661 D48 2.99843 -0.00073 -0.00010 -0.00289 -0.00173 2.99670 D49 2.41554 0.00007 -0.00900 0.00841 -0.00054 2.41500 D50 -2.42360 0.00002 0.00599 -0.00495 0.00114 -2.42246 D51 3.12212 0.00002 0.00029 0.00236 0.00267 3.12480 D52 1.70663 0.00010 -0.01552 0.01308 -0.00253 1.70409 D53 -3.13251 0.00005 -0.00052 -0.00028 -0.00085 -3.13337 D54 2.41321 0.00005 -0.00623 0.00703 0.00068 2.41389 D55 -3.12420 -0.00002 -0.00127 -0.00126 -0.00254 -3.12674 D56 -1.68016 -0.00007 0.01372 -0.01462 -0.00086 -1.68102 D57 -2.41762 -0.00007 0.00802 -0.00731 0.00067 -2.41695 D58 -2.67173 -0.00003 -0.02318 0.00135 -0.02243 -2.69416 D59 -1.66068 0.00038 -0.01989 0.00533 -0.01516 -1.67584 D60 -2.13423 0.00038 -0.02176 0.01080 -0.01158 -2.14581 D61 1.49330 -0.00049 -0.00859 -0.00543 -0.01406 1.47925 D62 2.50436 -0.00008 -0.00530 -0.00144 -0.00679 2.49757 D63 2.03081 -0.00007 -0.00717 0.00403 -0.00321 2.02760 D64 -3.09083 0.00020 -0.00440 -0.00087 -0.00583 -3.09666 D65 -2.07977 0.00061 -0.00111 0.00311 0.00144 -2.07833 D66 -2.55332 0.00062 -0.00299 0.00858 0.00502 -2.54830 D67 2.74190 0.00046 -0.00009 -0.00446 -0.00531 2.73658 D68 -2.53023 0.00087 0.00320 -0.00048 0.00195 -2.52828 D69 -3.00378 0.00087 0.00133 0.00499 0.00553 -2.99825 D70 1.00196 -0.00216 -0.01049 -0.01309 -0.02194 0.98002 D71 -2.54879 0.00059 -0.00607 0.00812 0.00111 -2.54767 D72 -3.00118 0.00081 0.00086 0.00501 0.00452 -2.99666 D73 -2.13301 0.00041 -0.02554 0.01056 -0.01565 -2.14866 D74 2.02729 -0.00002 -0.00668 0.00327 -0.00373 2.02355 D75 -3.09189 0.00016 -0.00567 -0.00044 -0.00647 -3.09836 D76 2.73890 0.00038 0.00127 -0.00355 -0.00307 2.73583 D77 -2.67612 -0.00002 -0.02514 0.00200 -0.02323 -2.69935 D78 1.48418 -0.00045 -0.00628 -0.00529 -0.01132 1.47287 D79 -2.07204 0.00047 -0.00695 0.00130 -0.00635 -2.07838 D80 -2.52443 0.00069 -0.00002 -0.00182 -0.00294 -2.52737 D81 -1.65626 0.00029 -0.02643 0.00374 -0.02311 -1.67937 D82 2.50404 -0.00014 -0.00757 -0.00356 -0.01119 2.49285 D83 1.99560 0.00162 0.01475 0.00639 0.02002 2.01561 D84 0.96522 -0.00212 -0.00703 -0.01092 -0.01635 0.94887 D85 1.97030 0.00151 0.01542 0.00710 0.02155 1.99185 D86 -0.37809 -0.00066 0.01189 -0.00023 0.01179 -0.36630 D87 -0.03112 -0.00039 0.00316 0.00054 0.00485 -0.02627 D88 -1.27632 0.00087 0.07315 0.00161 0.07411 -1.20221 D89 1.56327 0.00051 -0.00537 0.01300 0.00839 1.57166 D90 -2.17043 -0.00191 -0.04283 -0.01172 -0.05443 -2.22486 D91 -1.82346 -0.00164 -0.05155 -0.01095 -0.06138 -1.88483 D92 -3.06866 -0.00038 0.01844 -0.00988 0.00789 -3.06077 D93 -0.22907 -0.00074 -0.06008 0.00151 -0.05783 -0.28690 D94 1.28139 0.00062 0.04577 0.01443 0.05838 1.33977 D95 1.62836 0.00089 0.03704 0.01520 0.05144 1.67980 D96 0.38316 0.00215 0.10703 0.01627 0.12070 0.50386 D97 -3.06043 0.00180 0.02852 0.02766 0.05498 -3.00545 D98 0.41907 0.00052 -0.01678 -0.00228 -0.01987 0.39921 D99 2.17236 0.00235 0.04868 0.01644 0.06428 2.23665 D100 -1.27190 -0.00094 -0.04159 -0.01899 -0.05942 -1.33132 D101 0.07945 0.00021 -0.00840 -0.00318 -0.01310 0.06635 D102 1.83274 0.00205 0.05705 0.01554 0.07105 1.90379 D103 -1.61153 -0.00125 -0.03322 -0.01989 -0.05265 -1.66418 D104 1.31425 -0.00095 -0.08192 -0.00376 -0.08520 1.22906 D105 3.06754 0.00088 -0.01646 0.01497 -0.00104 3.06650 D106 -0.37672 -0.00241 -0.10673 -0.02046 -0.12475 -0.50147 D107 -1.52581 -0.00059 -0.00356 -0.01499 -0.01948 -1.54529 D108 0.22748 0.00125 0.06190 0.00374 0.06467 0.29215 D109 3.06640 -0.00205 -0.02837 -0.03169 -0.05903 3.00737 Item Value Threshold Converged? Maximum Force 0.004236 0.000450 NO RMS Force 0.001031 0.000300 NO Maximum Displacement 0.130368 0.001800 NO RMS Displacement 0.022005 0.001200 NO Predicted change in Energy=-3.008970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994011 0.642640 0.049276 2 6 0 0.336478 0.578240 0.397088 3 6 0 1.248426 -0.166869 -0.325944 4 1 0 -1.661631 1.297223 0.579451 5 1 0 0.727601 1.372050 1.010885 6 1 0 2.290672 -0.147450 -0.063235 7 1 0 0.934821 -1.042048 -0.860047 8 1 0 -1.466713 -0.172829 -0.460898 9 6 0 -0.842330 1.875535 -1.785452 10 6 0 0.079854 1.142311 -2.499156 11 6 0 1.410154 1.080620 -2.131246 12 1 0 -1.882804 1.843943 -2.053507 13 1 0 -0.294717 0.353836 -3.129727 14 1 0 2.092020 0.445440 -2.667167 15 1 0 1.869020 1.896725 -1.609187 16 1 0 -0.544107 2.748643 -1.239888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376708 0.000000 3 C 2.413425 1.381887 0.000000 4 H 1.074840 2.131345 3.381085 0.000000 5 H 2.102541 1.076967 2.103959 2.429025 0.000000 6 H 3.380244 2.134806 1.075021 4.256857 2.430186 7 H 2.717616 2.136290 1.072172 3.779670 3.061240 8 H 1.071781 2.133481 2.718497 1.811456 3.060688 9 C 2.215686 2.799294 3.266932 2.568748 3.246180 10 C 2.810224 2.961800 2.793271 3.540422 3.576694 11 C 3.275135 2.792425 2.200341 4.102518 3.228591 12 H 2.579685 3.540146 4.102736 2.698201 4.053073 13 H 3.267794 3.589873 3.242472 4.064041 4.384810 14 H 4.116010 3.534009 2.562791 5.035470 4.030919 15 H 3.538387 2.848198 2.508041 4.197027 2.905667 16 H 2.509901 2.857582 3.542412 2.581757 2.928862 6 7 8 9 10 6 H 0.000000 7 H 1.809295 0.000000 8 H 3.778455 2.585000 0.000000 9 C 4.107823 3.539341 2.517954 0.000000 10 C 3.533400 2.861655 2.876796 1.377467 0.000000 11 C 2.561277 2.519446 3.554934 2.413534 1.381615 12 H 5.034356 4.206222 2.603249 1.074912 2.131412 13 H 4.042141 2.934571 2.962025 2.102979 1.076855 14 H 2.677955 2.611018 4.232547 3.381272 2.136040 15 H 2.597386 3.173378 4.090078 2.717156 2.135954 16 H 4.219935 4.086667 3.161175 1.071865 2.134335 11 12 13 14 15 11 C 0.000000 12 H 3.381165 0.000000 13 H 2.105175 2.429133 0.000000 14 H 1.074991 4.258123 2.432872 0.000000 15 H 1.071976 3.778411 3.061749 1.809773 0.000000 16 H 2.719551 1.809024 3.060847 3.780349 2.585600 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 1.095928 1.197067 0.246131 2 6 0 1.447702 -0.015590 -0.302543 3 6 0 1.056157 -1.215997 0.258998 4 1 0 1.342879 2.112745 -0.259665 5 1 0 1.724540 -0.027427 -1.343254 6 1 0 1.296740 -2.143744 -0.227907 7 1 0 0.883804 -1.292744 1.314439 8 1 0 0.923051 1.291915 1.299616 9 6 0 -1.064735 1.217414 -0.244162 10 6 0 -1.451989 0.012769 0.300154 11 6 0 -1.082559 -1.196016 -0.257715 12 1 0 -1.305758 2.138668 0.254472 13 1 0 -1.746322 0.008670 1.335996 14 1 0 -1.341994 -2.119219 0.228080 15 1 0 -0.898933 -1.276122 -1.310804 16 1 0 -0.881027 1.309375 -1.296154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599487 3.6562992 2.3269453 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 227.7350158968 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) = -231.613642695 A.U. after 13 cycles Convg = 0.3195D-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 -0.002212386 0.008037489 -0.009060974 2 6 0.001765211 0.006508186 -0.006031246 3 6 0.004689203 0.007243351 -0.012045463 4 1 0.000230838 -0.001858095 0.001397233 5 1 -0.000627259 -0.002796400 0.003637756 6 1 -0.000952062 -0.001041945 0.001487420 7 1 -0.001287555 -0.000964756 0.000912511 8 1 0.000449013 -0.001662927 0.000648282 9 6 -0.004025115 -0.004772612 0.008815809 10 6 -0.001847155 -0.006629202 0.006135360 11 6 0.002143515 -0.010263770 0.012054090 12 1 0.000799271 0.000825790 -0.001148861 13 1 0.000394606 0.002692741 -0.003275109 14 1 -0.000521182 0.001765028 -0.001514799 15 1 -0.000438923 0.001907465 -0.001034848 16 1 0.001439978 0.001009657 -0.000977162 ------------------------------------------------------------------- Cartesian Forces: Max 0.012054090 RMS 0.004525979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003128767 RMS 0.000735417 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= -3.51D-03 DEPred=-3.01D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 6.55D-01 DXNew= 1.4270D+00 1.9648D+00 Trust test= 1.17D+00 RLast= 6.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01282 0.01833 0.01858 0.02565 0.02663 Eigenvalues --- 0.03449 0.03879 0.03930 0.03965 0.04190 Eigenvalues --- 0.04499 0.04761 0.04877 0.05375 0.05434 Eigenvalues --- 0.05934 0.06046 0.06325 0.06531 0.06666 Eigenvalues --- 0.07293 0.07354 0.09406 0.09683 0.09812 Eigenvalues --- 0.10930 0.25964 0.26254 0.26383 0.26530 Eigenvalues --- 0.27820 0.28235 0.28942 0.29460 0.32105 Eigenvalues --- 0.32529 0.33288 0.35557 0.36526 0.36744 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.52198503D-04 EMin= 1.28168938D-02 Quartic linear search produced a step of 0.08235. Iteration 1 RMS(Cart)= 0.00419325 RMS(Int)= 0.00007401 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00006915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006915 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00001125 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001276 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00001411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60160 0.00190 0.00159 0.00301 0.00458 2.60618 R2 2.03115 -0.00009 0.00055 -0.00080 -0.00023 2.03092 R3 2.02537 0.00082 -0.00009 0.00217 0.00206 2.02744 R4 4.18704 -0.00235 -0.00001 0.00000 0.00000 4.18704 R5 5.31055 -0.00132 0.00908 -0.01027 -0.00119 5.30936 R6 4.87490 -0.00099 0.00474 0.00774 0.01247 4.88737 R7 4.74303 -0.00051 0.00267 0.01205 0.01475 4.75778 R8 2.61139 0.00188 0.00152 0.00248 0.00401 2.61540 R9 2.03517 -0.00022 0.00000 -0.00062 -0.00063 2.03455 R10 5.28990 -0.00103 0.00728 -0.00491 0.00237 5.29227 R11 5.59699 -0.00162 0.01659 -0.01755 -0.00089 5.59610 R12 5.27692 -0.00154 0.00956 -0.00826 0.00130 5.27822 R13 5.38231 -0.00049 0.01265 0.00215 0.01489 5.39721 R14 5.40005 -0.00041 0.00945 -0.00001 0.00957 5.40962 R15 2.03150 0.00013 0.00042 -0.00088 -0.00045 2.03105 R16 2.02611 0.00089 -0.00028 0.00206 0.00178 2.02789 R17 5.27852 -0.00138 0.00710 -0.00513 0.00196 5.28048 R18 4.15804 -0.00313 -0.00001 0.00000 0.00000 4.15804 R19 4.84297 -0.00133 0.00774 0.01095 0.01869 4.86166 R20 4.73951 -0.00075 0.00299 0.01480 0.01779 4.75730 R21 4.85423 -0.00082 0.00710 0.01065 0.01774 4.87197 R22 4.84011 -0.00139 0.00582 0.01013 0.01595 4.85606 R23 5.40774 -0.00054 0.00924 0.00051 0.00986 5.41760 R24 4.76106 -0.00098 0.00216 0.01127 0.01345 4.77451 R25 4.75824 -0.00045 0.00251 0.01207 0.01460 4.77284 R26 5.43636 -0.00060 0.01140 -0.00461 0.00689 5.44324 R27 2.60303 0.00168 0.00153 0.00220 0.00375 2.60678 R28 2.03129 0.00004 0.00037 -0.00078 -0.00040 2.03089 R29 2.02553 0.00072 -0.00025 0.00212 0.00187 2.02740 R30 2.61087 0.00206 0.00153 0.00320 0.00470 2.61557 R31 2.03496 -0.00019 0.00000 -0.00055 -0.00055 2.03441 R32 2.03144 0.00007 0.00057 -0.00092 -0.00032 2.03112 R33 2.02574 0.00090 -0.00015 0.00243 0.00229 2.02803 A1 2.09920 -0.00009 -0.00143 0.00000 -0.00166 2.09753 A2 2.10703 -0.00088 -0.00129 -0.00517 -0.00665 2.10038 A3 2.16601 -0.00002 0.00259 -0.00446 -0.00188 2.16414 A4 2.00889 0.00043 -0.00009 0.00176 0.00142 2.01031 A5 2.18509 0.00128 0.00289 0.00853 0.01143 2.19652 A6 1.47512 0.00071 0.00388 0.00564 0.00958 1.48470 A7 1.42396 0.00085 0.00404 0.00902 0.01312 1.43708 A8 1.38406 0.00085 0.00175 0.00847 0.01027 1.39434 A9 2.06347 0.00103 0.00117 0.00626 0.00740 2.07087 A10 0.80884 0.00051 -0.00123 0.00093 -0.00033 0.80851 A11 0.81829 0.00042 -0.00135 -0.00014 -0.00154 0.81675 A12 0.72627 0.00039 -0.00054 -0.00043 -0.00101 0.72525 A13 2.13035 0.00024 -0.00161 0.00268 0.00087 2.13122 A14 2.04934 -0.00001 -0.00005 0.00137 0.00129 2.05063 A15 1.70563 0.00049 -0.00333 0.00389 0.00054 1.70617 A16 1.89694 0.00026 -0.00446 0.00227 -0.00221 1.89473 A17 2.04425 0.00004 0.00001 0.00271 0.00268 2.04693 A18 1.69093 0.00039 -0.00399 0.00561 0.00160 1.69252 A19 1.88932 0.00015 -0.00522 0.00354 -0.00171 1.88761 A20 1.82937 0.00078 0.00178 0.00955 0.01130 1.84067 A21 2.03578 0.00108 0.00091 0.01308 0.01397 2.04975 A22 1.81706 0.00081 0.00185 0.01087 0.01269 1.82976 A23 1.43522 0.00057 0.00271 0.01020 0.01292 1.44814 A24 1.44907 0.00057 0.00241 0.00877 0.01121 1.46028 A25 0.89259 0.00098 -0.00139 0.00286 0.00144 0.89402 A26 1.00374 0.00069 -0.00208 0.00042 -0.00170 1.00204 A27 0.75196 0.00045 -0.00227 0.00111 -0.00117 0.75079 A28 0.75024 0.00037 -0.00212 0.00090 -0.00123 0.74901 A29 1.00411 0.00071 -0.00212 0.00045 -0.00170 1.00241 A30 0.94060 0.00029 -0.00237 -0.00263 -0.00503 0.93557 A31 2.09695 -0.00016 -0.00172 0.00023 -0.00172 2.09523 A32 2.10336 -0.00093 -0.00163 -0.00596 -0.00780 2.09556 A33 2.17291 0.00009 0.00339 -0.00647 -0.00309 2.16982 A34 2.00431 0.00044 0.00019 0.00301 0.00295 2.00726 A35 2.19847 0.00138 0.00250 0.00768 0.01019 2.20865 A36 1.47043 0.00075 0.00367 0.00657 0.01029 1.48072 A37 1.44071 0.00082 0.00316 0.00774 0.01099 1.45169 A38 1.40628 0.00089 0.00166 0.00798 0.00971 1.41599 A39 2.08187 0.00115 0.00097 0.00531 0.00626 2.08813 A40 0.81616 0.00060 -0.00129 0.00003 -0.00130 0.81486 A41 0.82277 0.00053 -0.00105 -0.00055 -0.00167 0.82110 A42 0.72959 0.00047 -0.00082 -0.00127 -0.00215 0.72744 A43 0.81231 0.00049 -0.00119 0.00026 -0.00097 0.81134 A44 0.81931 0.00045 -0.00099 -0.00049 -0.00154 0.81777 A45 2.19991 0.00116 0.00191 0.00622 0.00813 2.20803 A46 0.72795 0.00034 -0.00072 -0.00111 -0.00188 0.72607 A47 2.17816 -0.00014 0.00326 -0.00721 -0.00396 2.17420 A48 1.48493 0.00061 0.00281 0.00427 0.00713 1.49205 A49 1.37304 0.00089 0.00206 0.00921 0.01132 1.38436 A50 1.43765 0.00070 0.00276 0.00692 0.00973 1.44738 A51 2.05319 0.00103 0.00134 0.00623 0.00755 2.06074 A52 2.09807 -0.00009 -0.00135 0.00031 -0.00123 2.09684 A53 2.10720 -0.00089 -0.00170 -0.00563 -0.00752 2.09967 A54 2.00444 0.00051 0.00017 0.00350 0.00347 2.00791 A55 0.89052 0.00100 -0.00134 0.00311 0.00174 0.89225 A56 0.99920 0.00073 -0.00202 0.00070 -0.00136 0.99784 A57 1.68959 0.00036 -0.00306 0.00463 0.00154 1.69113 A58 1.84202 0.00071 0.00155 0.00910 0.01063 1.85265 A59 0.75047 0.00043 -0.00209 0.00082 -0.00129 0.74918 A60 0.74761 0.00044 -0.00210 0.00141 -0.00070 0.74691 A61 2.05251 0.00099 0.00077 0.01187 0.01262 2.06512 A62 0.99965 0.00075 -0.00191 0.00107 -0.00087 0.99878 A63 1.69759 0.00058 -0.00394 0.00580 0.00183 1.69941 A64 1.83167 0.00073 0.00183 0.00955 0.01135 1.84302 A65 0.93457 0.00034 -0.00217 -0.00201 -0.00422 0.93035 A66 1.88552 0.00038 -0.00501 0.00433 -0.00071 1.88481 A67 1.45093 0.00049 0.00249 0.00902 0.01152 1.46245 A68 1.88446 0.00015 -0.00417 0.00310 -0.00110 1.88336 A69 1.46375 0.00048 0.00231 0.00808 0.01040 1.47415 A70 2.12988 0.00025 -0.00154 0.00256 0.00083 2.13071 A71 2.04911 0.00001 -0.00004 0.00210 0.00203 2.05113 A72 2.04672 -0.00001 0.00000 0.00205 0.00201 2.04872 A73 0.81601 0.00061 -0.00146 0.00059 -0.00091 0.81510 A74 0.82173 0.00054 -0.00135 -0.00041 -0.00182 0.81991 A75 2.20058 0.00141 0.00319 0.00846 0.01166 2.21224 A76 0.72802 0.00049 -0.00058 -0.00074 -0.00137 0.72665 A77 2.17417 0.00014 0.00239 -0.00502 -0.00264 2.17153 A78 1.47179 0.00079 0.00455 0.00697 0.01158 1.48337 A79 1.39454 0.00102 0.00189 0.00939 0.01135 1.40589 A80 1.44385 0.00084 0.00416 0.00831 0.01256 1.45641 A81 2.06741 0.00129 0.00145 0.00746 0.00889 2.07630 A82 2.09945 -0.00019 -0.00169 -0.00100 -0.00291 2.09653 A83 2.10348 -0.00099 -0.00138 -0.00513 -0.00675 2.09674 A84 2.00546 0.00047 -0.00006 0.00196 0.00158 2.00704 D1 -3.04874 -0.00081 0.00050 -0.01328 -0.01280 -3.06154 D2 -0.28075 0.00000 -0.00506 0.00777 0.00277 -0.27798 D3 -2.20648 -0.00125 -0.00519 -0.00782 -0.01295 -2.21943 D4 -1.86627 -0.00080 -0.00593 -0.00592 -0.01176 -1.87803 D5 0.49974 0.00062 0.01008 -0.00395 0.00599 0.50573 D6 -3.01546 0.00142 0.00453 0.01711 0.02156 -2.99390 D7 1.34200 0.00018 0.00439 0.00152 0.00584 1.34783 D8 1.68221 0.00063 0.00365 0.00342 0.00703 1.68924 D9 -1.21316 0.00012 0.00681 -0.00867 -0.00189 -1.21505 D10 1.55483 0.00092 0.00126 0.01239 0.01368 1.56850 D11 -0.37090 -0.00032 0.00112 -0.00321 -0.00205 -0.37295 D12 -0.03069 0.00012 0.00039 -0.00130 -0.00085 -0.03154 D13 2.54091 -0.00024 -0.00030 0.00071 0.00042 2.54133 D14 2.99310 -0.00013 -0.00038 0.00159 0.00122 2.99432 D15 2.12293 -0.00002 0.00133 -0.00025 0.00111 2.12404 D16 -2.05182 0.00033 0.00062 0.00657 0.00721 -2.04461 D17 3.12432 -0.00027 0.00012 -0.00341 -0.00327 3.12104 D18 -2.70668 -0.00017 0.00005 -0.00254 -0.00247 -2.70915 D19 2.70634 -0.00005 0.00176 -0.00437 -0.00258 2.70376 D20 -1.46842 0.00030 0.00104 0.00245 0.00352 -1.46490 D21 2.10304 -0.00035 -0.00043 -0.00238 -0.00279 2.10026 D22 2.55524 -0.00025 -0.00050 -0.00150 -0.00199 2.55325 D23 1.68507 -0.00013 0.00121 -0.00333 -0.00210 1.68297 D24 -2.48969 0.00022 0.00049 0.00348 0.00400 -2.48569 D25 3.07585 0.00092 -0.00027 0.01035 0.01008 3.08593 D26 -0.50250 -0.00069 -0.01015 0.00392 -0.00608 -0.50858 D27 1.24356 -0.00011 -0.00666 0.00573 -0.00088 1.24268 D28 0.30683 0.00013 0.00527 -0.01038 -0.00518 0.30166 D29 3.01167 -0.00148 -0.00460 -0.01681 -0.02133 2.99033 D30 -1.52546 -0.00090 -0.00111 -0.01499 -0.01613 -1.54159 D31 2.23653 0.00128 0.00498 0.00498 0.00988 2.24641 D32 -1.34183 -0.00033 -0.00490 -0.00146 -0.00627 -1.34810 D33 0.40424 0.00025 -0.00141 0.00036 -0.00107 0.40317 D34 1.90291 0.00089 0.00542 0.00270 0.00804 1.91095 D35 -1.67545 -0.00072 -0.00446 -0.00373 -0.00812 -1.68356 D36 0.07062 -0.00014 -0.00097 -0.00192 -0.00291 0.06770 D37 2.70559 -0.00011 0.00188 -0.00455 -0.00265 2.70293 D38 1.68417 -0.00012 0.00181 -0.00305 -0.00121 1.68296 D39 2.12426 -0.00005 0.00189 -0.00086 0.00105 2.12532 D40 -1.47511 0.00031 0.00095 0.00331 0.00426 -1.47084 D41 -2.49653 0.00030 0.00088 0.00481 0.00571 -2.49082 D42 -2.05643 0.00037 0.00095 0.00700 0.00797 -2.04846 D43 3.12633 -0.00031 0.00017 -0.00383 -0.00365 3.12268 D44 2.10491 -0.00032 0.00010 -0.00233 -0.00220 2.10270 D45 2.54500 -0.00025 0.00017 -0.00014 0.00006 2.54506 D46 -2.70516 -0.00017 -0.00014 -0.00271 -0.00285 -2.70800 D47 2.55661 -0.00018 -0.00022 -0.00121 -0.00140 2.55521 D48 2.99670 -0.00012 -0.00014 0.00098 0.00086 2.99757 D49 2.41500 0.00015 -0.00004 0.00382 0.00379 2.41879 D50 -2.42246 -0.00007 0.00009 -0.00181 -0.00171 -2.42417 D51 3.12480 0.00005 0.00022 0.00148 0.00171 3.12650 D52 1.70409 0.00022 -0.00021 0.00525 0.00505 1.70914 D53 -3.13337 0.00000 -0.00007 -0.00037 -0.00045 -3.13381 D54 2.41389 0.00012 0.00006 0.00291 0.00297 2.41686 D55 -3.12674 -0.00006 -0.00021 -0.00125 -0.00146 -3.12820 D56 -1.68102 -0.00029 -0.00007 -0.00688 -0.00696 -1.68797 D57 -2.41695 -0.00016 0.00006 -0.00359 -0.00354 -2.42049 D58 -2.69416 0.00008 -0.00185 0.00347 0.00159 -2.69257 D59 -1.67584 0.00020 -0.00125 0.00230 0.00102 -1.67482 D60 -2.14581 0.00018 -0.00095 0.00245 0.00149 -2.14432 D61 1.47925 -0.00034 -0.00116 -0.00282 -0.00400 1.47525 D62 2.49757 -0.00022 -0.00056 -0.00398 -0.00457 2.49300 D63 2.02760 -0.00024 -0.00026 -0.00383 -0.00409 2.02350 D64 -3.09666 0.00018 -0.00048 0.00146 0.00096 -3.09570 D65 -2.07833 0.00030 0.00012 0.00029 0.00039 -2.07795 D66 -2.54830 0.00027 0.00041 0.00044 0.00086 -2.54744 D67 2.73658 0.00012 -0.00044 0.00042 -0.00004 2.73655 D68 -2.52828 0.00024 0.00016 -0.00075 -0.00061 -2.52889 D69 -2.99825 0.00021 0.00046 -0.00060 -0.00013 -2.99838 D70 0.98002 -0.00092 -0.00181 -0.00631 -0.00807 0.97195 D71 -2.54767 0.00025 0.00009 0.00036 0.00043 -2.54724 D72 -2.99666 0.00017 0.00037 -0.00083 -0.00049 -2.99715 D73 -2.14866 0.00021 -0.00129 0.00300 0.00170 -2.14696 D74 2.02355 -0.00026 -0.00031 -0.00447 -0.00479 2.01876 D75 -3.09836 0.00019 -0.00053 0.00193 0.00140 -3.09696 D76 2.73583 0.00011 -0.00025 0.00074 0.00048 2.73632 D77 -2.69935 0.00014 -0.00191 0.00457 0.00266 -2.69669 D78 1.47287 -0.00032 -0.00093 -0.00290 -0.00383 1.46904 D79 -2.07838 0.00028 -0.00052 0.00035 -0.00020 -2.07858 D80 -2.52737 0.00020 -0.00024 -0.00084 -0.00111 -2.52849 D81 -1.67937 0.00024 -0.00190 0.00299 0.00107 -1.67830 D82 2.49285 -0.00022 -0.00092 -0.00448 -0.00542 2.48742 D83 2.01561 0.00048 0.00165 0.00102 0.00267 2.01828 D84 0.94887 -0.00098 -0.00135 -0.00485 -0.00615 0.94272 D85 1.99185 0.00044 0.00177 0.00281 0.00459 1.99644 D86 -0.36630 -0.00038 0.00097 -0.00380 -0.00282 -0.36912 D87 -0.02627 0.00005 0.00040 -0.00198 -0.00154 -0.02781 D88 -1.20221 0.00006 0.00610 -0.00945 -0.00338 -1.20559 D89 1.57166 0.00083 0.00069 0.01164 0.01235 1.58402 D90 -2.22486 -0.00107 -0.00448 -0.00448 -0.00892 -2.23379 D91 -1.88483 -0.00065 -0.00505 -0.00265 -0.00764 -1.89248 D92 -3.06077 -0.00064 0.00065 -0.01013 -0.00949 -3.07026 D93 -0.28690 0.00014 -0.00476 0.01096 0.00625 -0.28065 D94 1.33977 0.00008 0.00481 -0.00031 0.00441 1.34418 D95 1.67980 0.00051 0.00424 0.00152 0.00569 1.68549 D96 0.50386 0.00052 0.00994 -0.00596 0.00384 0.50770 D97 -3.00545 0.00129 0.00453 0.01513 0.01958 -2.98588 D98 0.39921 0.00026 -0.00164 0.00145 -0.00022 0.39898 D99 2.23665 0.00134 0.00529 0.00671 0.01192 2.24857 D100 -1.33132 -0.00048 -0.00489 -0.00412 -0.00894 -1.34026 D101 0.06635 -0.00015 -0.00108 -0.00082 -0.00195 0.06440 D102 1.90379 0.00093 0.00585 0.00444 0.01019 1.91398 D103 -1.66418 -0.00089 -0.00434 -0.00639 -0.01067 -1.67485 D104 1.22906 -0.00001 -0.00702 0.00839 0.00141 1.23047 D105 3.06650 0.00107 -0.00009 0.01365 0.01355 3.08005 D106 -0.50147 -0.00075 -0.01027 0.00282 -0.00731 -0.50878 D107 -1.54529 -0.00079 -0.00160 -0.01268 -0.01431 -1.55960 D108 0.29215 0.00029 0.00533 -0.00742 -0.00217 0.28998 D109 3.00737 -0.00153 -0.00486 -0.01825 -0.02303 2.98434 Item Value Threshold Converged? Maximum Force 0.001207 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.020785 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-2.963904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995735 0.644103 0.049268 2 6 0 0.337191 0.580333 0.397465 3 6 0 1.251346 -0.166576 -0.324979 4 1 0 -1.664314 1.291120 0.587218 5 1 0 0.725929 1.366544 1.021884 6 1 0 2.291502 -0.152109 -0.054744 7 1 0 0.931474 -1.045551 -0.850961 8 1 0 -1.464144 -0.178891 -0.455045 9 6 0 -0.844410 1.876233 -1.786001 10 6 0 0.078663 1.139750 -2.499029 11 6 0 1.411823 1.078498 -2.132056 12 1 0 -1.883353 1.849720 -2.059637 13 1 0 -0.295214 0.358710 -3.138703 14 1 0 2.092863 0.450110 -2.676622 15 1 0 1.867731 1.903260 -1.618594 16 1 0 -0.538616 2.752757 -1.248220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379131 0.000000 3 C 2.417981 1.384008 0.000000 4 H 1.074719 2.132428 3.384975 0.000000 5 H 2.105239 1.076635 2.107263 2.430614 0.000000 6 H 3.383888 2.135485 1.074784 4.259519 2.432376 7 H 2.716519 2.134301 1.073114 3.777103 3.060719 8 H 1.072873 2.132605 2.718631 1.813095 3.060410 9 C 2.215684 2.800547 3.271062 2.578133 3.257295 10 C 2.809593 2.961328 2.794309 3.547647 3.587090 11 C 3.277683 2.793113 2.200338 4.111238 3.240487 12 H 2.586283 3.546761 4.111061 2.714011 4.066643 13 H 3.276482 3.599103 3.253432 4.077538 4.401017 14 H 4.124020 3.542507 2.572679 5.047408 4.048124 15 H 3.544951 2.856078 2.517457 4.208998 2.926414 16 H 2.517708 2.862646 3.546666 2.602386 2.945171 6 7 8 9 10 6 H 0.000000 7 H 1.811595 0.000000 8 H 3.777014 2.578146 0.000000 9 C 4.116475 3.544698 2.525678 0.000000 10 C 3.541198 2.866872 2.880440 1.379449 0.000000 11 C 2.569718 2.526564 3.558733 2.418000 1.384102 12 H 5.045426 4.215062 2.620251 1.074701 2.132282 13 H 4.057442 2.951352 2.976144 2.105776 1.076564 14 H 2.697474 2.630373 4.240677 3.384465 2.136386 15 H 2.617202 3.187683 4.097632 2.717437 2.135153 16 H 4.227552 4.092203 3.174947 1.072853 2.132451 11 12 13 14 15 11 C 0.000000 12 H 3.384998 0.000000 13 H 2.108414 2.430983 0.000000 14 H 1.074821 4.260266 2.434088 0.000000 15 H 1.073185 3.777303 3.061812 1.811561 0.000000 16 H 2.718183 1.811682 3.060169 3.777194 2.578629 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 1.093780 1.200538 0.245973 2 6 0 1.447449 -0.013761 -0.303933 3 6 0 1.058256 -1.217151 0.258078 4 1 0 1.349937 2.115887 -0.255565 5 1 0 1.737551 -0.024238 -1.340695 6 1 0 1.309037 -2.143334 -0.226127 7 1 0 0.894325 -1.288295 1.316208 8 1 0 0.928459 1.289587 1.302285 9 6 0 -1.066853 1.218238 -0.244547 10 6 0 -1.451125 0.011363 0.301955 11 6 0 -1.080953 -1.199690 -0.256672 12 1 0 -1.316317 2.138765 0.250812 13 1 0 -1.757237 0.007612 1.334074 14 1 0 -1.350103 -2.121298 0.226479 15 1 0 -0.907854 -1.275225 -1.313108 16 1 0 -0.891126 1.303313 -1.299486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489019 3.6499609 2.3219725 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 227.4841585818 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) = -231.614124330 A.U. after 11 cycles Convg = 0.2372D-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 0.000413105 0.006386891 -0.008381588 2 6 0.000849599 0.005423903 -0.006025282 3 6 0.002057793 0.007744952 -0.011004725 4 1 0.000163788 -0.001470533 0.000946060 5 1 -0.000435713 -0.002181214 0.002947041 6 1 -0.000728890 -0.000903127 0.001051717 7 1 -0.000442513 -0.000170477 0.000434879 8 1 0.000406406 -0.000443650 0.000323224 9 6 -0.001338782 -0.005299122 0.007770327 10 6 -0.001255587 -0.005306165 0.006158856 11 6 -0.000400990 -0.008677924 0.011402262 12 1 0.000624597 0.000753515 -0.000788107 13 1 0.000299918 0.002052038 -0.002599344 14 1 -0.000344834 0.001339879 -0.001003647 15 1 -0.000434453 0.000570097 -0.000681129 16 1 0.000566556 0.000180937 -0.000550543 ------------------------------------------------------------------- Cartesian Forces: Max 0.011402262 RMS 0.003988571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002836743 RMS 0.000589116 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= -4.82D-04 DEPred=-2.96D-04 R= 1.63D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4000D+00 3.2642D-01 Trust test= 1.63D+00 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01266 0.01787 0.01831 0.02032 0.02549 Eigenvalues --- 0.02720 0.03432 0.03871 0.03934 0.03970 Eigenvalues --- 0.04209 0.04744 0.04847 0.05012 0.05401 Eigenvalues --- 0.05445 0.05920 0.06054 0.06336 0.06537 Eigenvalues --- 0.07259 0.07338 0.09413 0.09703 0.09813 Eigenvalues --- 0.11024 0.25905 0.26212 0.26304 0.26357 Eigenvalues --- 0.27767 0.28166 0.29382 0.29566 0.32111 Eigenvalues --- 0.32510 0.33283 0.36526 0.36539 0.38980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.34019189D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.71074 -1.71074 Iteration 1 RMS(Cart)= 0.00814898 RMS(Int)= 0.00017516 Iteration 2 RMS(Cart)= 0.00010744 RMS(Int)= 0.00012760 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012760 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60618 0.00043 0.00783 -0.00615 0.00177 2.60795 R2 2.03092 -0.00007 -0.00039 -0.00072 -0.00099 2.02993 R3 2.02744 0.00043 0.00353 -0.00174 0.00183 2.02927 R4 4.18704 -0.00203 -0.00001 0.00000 0.00003 4.18706 R5 5.30936 -0.00161 -0.00204 -0.01907 -0.02112 5.28824 R6 4.88737 -0.00086 0.02133 0.00402 0.02524 4.91260 R7 4.75778 -0.00076 0.02524 0.00034 0.02562 4.78340 R8 2.61540 0.00070 0.00686 -0.00471 0.00219 2.61758 R9 2.03455 -0.00004 -0.00107 0.00057 -0.00051 2.03404 R10 5.29227 -0.00145 0.00405 -0.01483 -0.01080 5.28146 R11 5.59610 -0.00152 -0.00153 -0.02760 -0.02905 5.56705 R12 5.27822 -0.00181 0.00222 -0.01674 -0.01449 5.26373 R13 5.39721 -0.00082 0.02548 -0.01823 0.00716 5.40436 R14 5.40962 -0.00075 0.01637 -0.01767 -0.00138 5.40824 R15 2.03105 0.00018 -0.00077 -0.00052 -0.00119 2.02985 R16 2.02789 0.00059 0.00305 -0.00134 0.00176 2.02965 R17 5.28048 -0.00176 0.00336 -0.01435 -0.01094 5.26954 R18 4.15804 -0.00284 -0.00001 0.00000 0.00005 4.15808 R19 4.86166 -0.00130 0.03197 0.00420 0.03602 4.89768 R20 4.75730 -0.00111 0.03044 0.00055 0.03106 4.78836 R21 4.87197 -0.00077 0.03034 0.00455 0.03475 4.90671 R22 4.85606 -0.00129 0.02729 0.00567 0.03283 4.88890 R23 5.41760 -0.00084 0.01686 -0.01658 0.00019 5.41779 R24 4.77451 -0.00125 0.02301 -0.00101 0.02202 4.79654 R25 4.77284 -0.00074 0.02497 -0.00089 0.02419 4.79703 R26 5.44324 -0.00092 0.01178 -0.02414 -0.01242 5.43082 R27 2.60678 0.00041 0.00641 -0.00548 0.00103 2.60781 R28 2.03089 0.00004 -0.00068 -0.00054 -0.00112 2.02977 R29 2.02740 0.00039 0.00319 -0.00154 0.00172 2.02912 R30 2.61557 0.00070 0.00804 -0.00538 0.00270 2.61827 R31 2.03441 -0.00005 -0.00094 0.00041 -0.00053 2.03388 R32 2.03112 0.00015 -0.00055 -0.00055 -0.00098 2.03014 R33 2.02803 0.00049 0.00391 -0.00194 0.00208 2.03011 A1 2.09753 -0.00024 -0.00285 0.00032 -0.00271 2.09483 A2 2.10038 -0.00028 -0.01138 0.00169 -0.00976 2.09062 A3 2.16414 0.00008 -0.00321 -0.00588 -0.00916 2.15498 A4 2.01031 0.00005 0.00244 -0.00087 0.00110 2.01141 A5 2.19652 0.00090 0.01956 0.00466 0.02422 2.22074 A6 1.48470 0.00059 0.01639 0.00107 0.01765 1.50235 A7 1.43708 0.00057 0.02245 0.00440 0.02687 1.46395 A8 1.39434 0.00050 0.01757 0.00196 0.01960 1.41393 A9 2.07087 0.00068 0.01266 -0.00013 0.01239 2.08326 A10 0.80851 0.00026 -0.00057 0.00071 0.00012 0.80863 A11 0.81675 0.00032 -0.00264 0.00143 -0.00126 0.81549 A12 0.72525 0.00022 -0.00173 -0.00109 -0.00284 0.72241 A13 2.13122 -0.00008 0.00149 -0.00049 0.00086 2.13208 A14 2.05063 0.00010 0.00221 0.00382 0.00555 2.05618 A15 1.70617 0.00015 0.00092 0.00363 0.00451 1.71068 A16 1.89473 0.00008 -0.00378 0.00492 0.00102 1.89575 A17 2.04693 0.00013 0.00458 0.00372 0.00768 2.05461 A18 1.69252 0.00002 0.00273 0.00526 0.00797 1.70050 A19 1.88761 -0.00004 -0.00292 0.00643 0.00343 1.89104 A20 1.84067 0.00064 0.01933 0.00757 0.02667 1.86735 A21 2.04975 0.00084 0.02389 0.01140 0.03517 2.08491 A22 1.82976 0.00068 0.02172 0.00862 0.03014 1.85990 A23 1.44814 0.00050 0.02210 0.00770 0.02981 1.47795 A24 1.46028 0.00048 0.01918 0.00660 0.02584 1.48612 A25 0.89402 0.00048 0.00246 0.00078 0.00322 0.89724 A26 1.00204 0.00035 -0.00290 0.00044 -0.00258 0.99946 A27 0.75079 0.00028 -0.00199 0.00235 0.00029 0.75109 A28 0.74901 0.00025 -0.00211 0.00271 0.00059 0.74960 A29 1.00241 0.00040 -0.00291 0.00112 -0.00187 1.00055 A30 0.93557 0.00016 -0.00861 0.00002 -0.00872 0.92685 A31 2.09523 -0.00027 -0.00294 0.00084 -0.00218 2.09305 A32 2.09556 -0.00032 -0.01335 0.00250 -0.01093 2.08463 A33 2.16982 0.00022 -0.00529 -0.00739 -0.01273 2.15709 A34 2.00726 0.00000 0.00505 -0.00170 0.00293 2.01019 A35 2.20865 0.00101 0.01743 0.00442 0.02186 2.23051 A36 1.48072 0.00063 0.01761 0.00232 0.02006 1.50078 A37 1.45169 0.00060 0.01880 0.00460 0.02347 1.47516 A38 1.41599 0.00052 0.01661 0.00096 0.01760 1.43359 A39 2.08813 0.00081 0.01071 -0.00060 0.00996 2.09810 A40 0.81486 0.00036 -0.00222 0.00025 -0.00202 0.81284 A41 0.82110 0.00038 -0.00286 0.00042 -0.00252 0.81859 A42 0.72744 0.00033 -0.00368 -0.00109 -0.00483 0.72261 A43 0.81134 0.00021 -0.00165 -0.00001 -0.00170 0.80964 A44 0.81777 0.00030 -0.00263 0.00058 -0.00210 0.81568 A45 2.20803 0.00080 0.01390 0.00345 0.01733 2.22536 A46 0.72607 0.00020 -0.00322 -0.00099 -0.00426 0.72182 A47 2.17420 -0.00003 -0.00677 -0.00827 -0.01512 2.15908 A48 1.49205 0.00053 0.01219 0.00079 0.01315 1.50520 A49 1.38436 0.00052 0.01937 0.00246 0.02185 1.40621 A50 1.44738 0.00049 0.01664 0.00417 0.02081 1.46819 A51 2.06074 0.00068 0.01292 0.00059 0.01332 2.07406 A52 2.09684 -0.00022 -0.00210 0.00065 -0.00149 2.09535 A53 2.09967 -0.00025 -0.01287 0.00279 -0.01011 2.08956 A54 2.00791 0.00006 0.00594 -0.00137 0.00425 2.01217 A55 0.89225 0.00049 0.00297 0.00090 0.00387 0.89612 A56 0.99784 0.00041 -0.00232 0.00124 -0.00116 0.99667 A57 1.69113 0.00001 0.00264 0.00432 0.00695 1.69808 A58 1.85265 0.00058 0.01818 0.00680 0.02478 1.87742 A59 0.74918 0.00032 -0.00221 0.00275 0.00049 0.74967 A60 0.74691 0.00026 -0.00119 0.00271 0.00149 0.74840 A61 2.06512 0.00076 0.02158 0.01005 0.03150 2.09663 A62 0.99878 0.00041 -0.00149 0.00105 -0.00051 0.99827 A63 1.69941 0.00022 0.00313 0.00529 0.00836 1.70777 A64 1.84302 0.00059 0.01941 0.00718 0.02639 1.86941 A65 0.93035 0.00021 -0.00722 0.00051 -0.00682 0.92352 A66 1.88481 0.00020 -0.00122 0.00720 0.00590 1.89071 A67 1.46245 0.00039 0.01971 0.00631 0.02599 1.48844 A68 1.88336 -0.00005 -0.00189 0.00549 0.00352 1.88689 A69 1.47415 0.00042 0.01779 0.00550 0.02329 1.49743 A70 2.13071 -0.00007 0.00142 -0.00034 0.00087 2.13158 A71 2.05113 0.00013 0.00347 0.00387 0.00680 2.05793 A72 2.04872 0.00009 0.00343 0.00327 0.00620 2.05492 A73 0.81510 0.00038 -0.00156 0.00057 -0.00104 0.81406 A74 0.81991 0.00044 -0.00312 0.00135 -0.00183 0.81808 A75 2.21224 0.00103 0.01995 0.00411 0.02408 2.23632 A76 0.72665 0.00034 -0.00235 -0.00116 -0.00355 0.72311 A77 2.17153 0.00026 -0.00452 -0.00618 -0.01074 2.16079 A78 1.48337 0.00064 0.01981 0.00163 0.02158 1.50495 A79 1.40589 0.00065 0.01942 0.00233 0.02184 1.42773 A80 1.45641 0.00056 0.02149 0.00334 0.02488 1.48129 A81 2.07630 0.00095 0.01521 0.00077 0.01591 2.09222 A82 2.09653 -0.00030 -0.00499 0.00075 -0.00437 2.09217 A83 2.09674 -0.00043 -0.01154 0.00111 -0.01057 2.08616 A84 2.00704 0.00008 0.00270 -0.00094 0.00109 2.00814 D1 -3.06154 -0.00058 -0.02189 -0.01325 -0.03511 -3.09665 D2 -0.27798 -0.00006 0.00474 0.00991 0.01467 -0.26331 D3 -2.21943 -0.00099 -0.02216 -0.00381 -0.02594 -2.24537 D4 -1.87803 -0.00073 -0.02011 -0.00313 -0.02323 -1.90126 D5 0.50573 0.00067 0.01026 -0.01614 -0.00593 0.49980 D6 -2.99390 0.00119 0.03688 0.00702 0.04385 -2.95005 D7 1.34783 0.00026 0.00999 -0.00670 0.00324 1.35107 D8 1.68924 0.00052 0.01203 -0.00602 0.00594 1.69518 D9 -1.21505 0.00013 -0.00323 -0.01609 -0.01929 -1.23434 D10 1.56850 0.00065 0.02340 0.00706 0.03049 1.59900 D11 -0.37295 -0.00028 -0.00350 -0.00666 -0.01012 -0.38306 D12 -0.03154 -0.00001 -0.00145 -0.00598 -0.00741 -0.03895 D13 2.54133 -0.00014 0.00072 0.00316 0.00387 2.54520 D14 2.99432 -0.00001 0.00209 0.00383 0.00588 3.00020 D15 2.12404 -0.00002 0.00190 -0.00012 0.00175 2.12579 D16 -2.04461 0.00026 0.01233 0.00738 0.01981 -2.02480 D17 3.12104 -0.00017 -0.00560 -0.00481 -0.01042 3.11063 D18 -2.70915 -0.00004 -0.00423 -0.00413 -0.00841 -2.71756 D19 2.70376 -0.00005 -0.00442 -0.00808 -0.01253 2.69122 D20 -1.46490 0.00023 0.00601 -0.00059 0.00553 -1.45937 D21 2.10026 -0.00019 -0.00477 -0.00205 -0.00684 2.09342 D22 2.55325 -0.00006 -0.00340 -0.00137 -0.00483 2.54842 D23 1.68297 -0.00008 -0.00359 -0.00532 -0.00895 1.67401 D24 -2.48569 0.00021 0.00684 0.00217 0.00911 -2.47658 D25 3.08593 0.00073 0.01724 0.01124 0.02848 3.11440 D26 -0.50858 -0.00075 -0.01040 0.01492 0.00456 -0.50402 D27 1.24268 -0.00012 -0.00150 0.01300 0.01151 1.25419 D28 0.30166 0.00022 -0.00886 -0.01189 -0.02085 0.28080 D29 2.99033 -0.00127 -0.03649 -0.00821 -0.04477 2.94557 D30 -1.54159 -0.00064 -0.02759 -0.01013 -0.03782 -1.57940 D31 2.24641 0.00102 0.01691 0.00140 0.01829 2.26470 D32 -1.34810 -0.00046 -0.01073 0.00508 -0.00563 -1.35373 D33 0.40317 0.00017 -0.00183 0.00316 0.00132 0.40449 D34 1.91095 0.00081 0.01375 0.00058 0.01434 1.92528 D35 -1.68356 -0.00067 -0.01389 0.00426 -0.00958 -1.69314 D36 0.06770 -0.00004 -0.00499 0.00234 -0.00263 0.06508 D37 2.70293 -0.00008 -0.00454 -0.00825 -0.01283 2.69010 D38 1.68296 -0.00010 -0.00207 -0.00648 -0.00857 1.67439 D39 2.12532 -0.00004 0.00180 -0.00079 0.00096 2.12628 D40 -1.47084 0.00027 0.00729 0.00019 0.00759 -1.46325 D41 -2.49082 0.00025 0.00977 0.00196 0.01186 -2.47896 D42 -2.04846 0.00031 0.01364 0.00765 0.02138 -2.02708 D43 3.12268 -0.00020 -0.00624 -0.00525 -0.01152 3.11116 D44 2.10270 -0.00022 -0.00377 -0.00348 -0.00726 2.09545 D45 2.54506 -0.00016 0.00010 0.00221 0.00227 2.54733 D46 -2.70800 -0.00006 -0.00487 -0.00415 -0.00909 -2.71710 D47 2.55521 -0.00008 -0.00239 -0.00238 -0.00483 2.55038 D48 2.99757 -0.00002 0.00148 0.00331 0.00470 3.00226 D49 2.41879 0.00010 0.00648 0.00193 0.00852 2.42731 D50 -2.42417 -0.00008 -0.00292 -0.00233 -0.00524 -2.42940 D51 3.12650 0.00004 0.00292 0.00080 0.00376 3.13027 D52 1.70914 0.00016 0.00864 0.00340 0.01213 1.72128 D53 -3.13381 -0.00002 -0.00076 -0.00086 -0.00162 -3.13543 D54 2.41686 0.00010 0.00508 0.00227 0.00738 2.42423 D55 -3.12820 -0.00006 -0.00250 -0.00137 -0.00388 -3.13208 D56 -1.68797 -0.00024 -0.01190 -0.00563 -0.01763 -1.70560 D57 -2.42049 -0.00012 -0.00606 -0.00250 -0.00863 -2.42912 D58 -2.69257 0.00010 0.00272 0.00749 0.01028 -2.68229 D59 -1.67482 0.00017 0.00174 0.00478 0.00658 -1.66825 D60 -2.14432 0.00018 0.00256 0.00207 0.00479 -2.13953 D61 1.47525 -0.00029 -0.00684 -0.00082 -0.00780 1.46745 D62 2.49300 -0.00022 -0.00782 -0.00353 -0.01150 2.48150 D63 2.02350 -0.00021 -0.00700 -0.00624 -0.01329 2.01021 D64 -3.09570 0.00008 0.00164 0.00240 0.00405 -3.09165 D65 -2.07795 0.00015 0.00066 -0.00031 0.00035 -2.07760 D66 -2.54744 0.00016 0.00147 -0.00301 -0.00144 -2.54889 D67 2.73655 0.00000 -0.00006 0.00167 0.00164 2.73819 D68 -2.52889 0.00008 -0.00104 -0.00104 -0.00206 -2.53095 D69 -2.99838 0.00009 -0.00023 -0.00375 -0.00385 -3.00224 D70 0.97195 -0.00051 -0.01380 -0.00180 -0.01572 0.95623 D71 -2.54724 0.00017 0.00074 -0.00209 -0.00129 -2.54853 D72 -2.99715 0.00008 -0.00083 -0.00336 -0.00411 -3.00126 D73 -2.14696 0.00020 0.00291 0.00318 0.00623 -2.14073 D74 2.01876 -0.00022 -0.00820 -0.00549 -0.01378 2.00498 D75 -3.09696 0.00009 0.00239 0.00292 0.00534 -3.09163 D76 2.73632 0.00000 0.00082 0.00165 0.00251 2.73883 D77 -2.69669 0.00013 0.00456 0.00818 0.01286 -2.68383 D78 1.46904 -0.00029 -0.00655 -0.00048 -0.00715 1.46189 D79 -2.07858 0.00019 -0.00033 0.00096 0.00062 -2.07796 D80 -2.52849 0.00010 -0.00190 -0.00031 -0.00220 -2.53068 D81 -1.67830 0.00022 0.00183 0.00623 0.00815 -1.67016 D82 2.48742 -0.00019 -0.00928 -0.00244 -0.01187 2.47556 D83 2.01828 0.00026 0.00457 0.00006 0.00487 2.02315 D84 0.94272 -0.00059 -0.01052 0.00019 -0.01047 0.93225 D85 1.99644 0.00020 0.00785 0.00190 0.00997 2.00641 D86 -0.36912 -0.00029 -0.00482 -0.00670 -0.01145 -0.38057 D87 -0.02781 -0.00003 -0.00263 -0.00625 -0.00881 -0.03662 D88 -1.20559 0.00010 -0.00579 -0.01628 -0.02198 -1.22758 D89 1.58402 0.00059 0.02114 0.00638 0.02766 1.61168 D90 -2.23379 -0.00084 -0.01527 -0.00170 -0.01698 -2.25077 D91 -1.89248 -0.00059 -0.01307 -0.00126 -0.01435 -1.90682 D92 -3.07026 -0.00046 -0.01624 -0.01128 -0.02752 -3.09778 D93 -0.28065 0.00003 0.01069 0.01137 0.02213 -0.25853 D94 1.34418 0.00022 0.00754 -0.00678 0.00074 1.34491 D95 1.68549 0.00047 0.00973 -0.00634 0.00337 1.68886 D96 0.50770 0.00061 0.00657 -0.01636 -0.00980 0.49790 D97 -2.98588 0.00109 0.03349 0.00630 0.03985 -2.94603 D98 0.39898 0.00019 -0.00038 0.00380 0.00341 0.40239 D99 2.24857 0.00106 0.02040 0.00189 0.02224 2.27081 D100 -1.34026 -0.00056 -0.01529 0.00401 -0.01121 -1.35147 D101 0.06440 -0.00004 -0.00334 0.00262 -0.00073 0.06367 D102 1.91398 0.00083 0.01744 0.00070 0.01811 1.93209 D103 -1.67485 -0.00079 -0.01825 0.00283 -0.01534 -1.69019 D104 1.23047 -0.00004 0.00241 0.01478 0.01720 1.24767 D105 3.08005 0.00083 0.02319 0.01287 0.03604 3.11609 D106 -0.50878 -0.00079 -0.01250 0.01500 0.00259 -0.50619 D107 -1.55960 -0.00053 -0.02449 -0.00796 -0.03248 -1.59208 D108 0.28998 0.00034 -0.00371 -0.00988 -0.01365 0.27634 D109 2.98434 -0.00128 -0.03940 -0.00775 -0.04710 2.93724 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.036126 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-4.788181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995908 0.645260 0.047560 2 6 0 0.339379 0.590062 0.391866 3 6 0 1.254356 -0.165686 -0.322518 4 1 0 -1.667970 1.274955 0.600471 5 1 0 0.722774 1.358305 1.041001 6 1 0 2.290094 -0.162915 -0.037837 7 1 0 0.923511 -1.050189 -0.834153 8 1 0 -1.454067 -0.190246 -0.447573 9 6 0 -0.845230 1.878216 -1.787224 10 6 0 0.074800 1.129271 -2.492214 11 6 0 1.411772 1.075389 -2.132642 12 1 0 -1.881046 1.864217 -2.071116 13 1 0 -0.297483 0.365362 -3.152694 14 1 0 2.092368 0.461819 -2.693401 15 1 0 1.860526 1.915187 -1.635197 16 1 0 -0.525143 2.759004 -1.263082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380068 0.000000 3 C 2.420388 1.385164 0.000000 4 H 1.074194 2.131208 3.386346 0.000000 5 H 2.109320 1.076368 2.112892 2.432421 0.000000 6 H 3.385003 2.134691 1.074153 4.259246 2.436082 7 H 2.708530 2.129496 1.074046 3.765663 3.058978 8 H 1.073842 2.128377 2.711419 1.814102 3.058186 9 C 2.215698 2.794830 3.275845 2.596519 3.275333 10 C 2.798416 2.945958 2.788520 3.552910 3.599436 11 C 3.276464 2.785446 2.200362 4.122444 3.259873 12 H 2.599637 3.552470 4.124178 2.744086 4.089144 13 H 3.287516 3.608322 3.271103 4.097785 4.428763 14 H 4.133276 3.550816 2.591740 5.064674 4.077406 15 H 3.550155 2.859865 2.533890 4.225919 2.960851 16 H 2.531267 2.861915 3.550364 2.642212 2.971204 6 7 8 9 10 6 H 0.000000 7 H 1.813538 0.000000 8 H 3.766612 2.557699 0.000000 9 C 4.129991 3.551386 2.538480 0.000000 10 C 3.549822 2.866971 2.873868 1.379994 0.000000 11 C 2.587093 2.538218 3.557291 2.420311 1.385529 12 H 5.063783 4.229584 2.653115 1.074107 2.131385 13 H 4.083744 2.978296 2.994005 2.110275 1.076283 14 H 2.735216 2.666308 4.248074 3.384793 2.134608 15 H 2.656049 3.211405 4.102417 2.710276 2.130953 16 H 4.238442 4.097869 3.197816 1.073764 2.127610 11 12 13 14 15 11 C 0.000000 12 H 3.386545 0.000000 13 H 2.113338 2.433937 0.000000 14 H 1.074304 4.259340 2.435497 0.000000 15 H 1.074287 3.767225 3.059699 1.812684 0.000000 16 H 2.709674 1.814397 3.058102 3.764869 2.557717 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 1.083190 1.208320 0.247039 2 6 0 1.439020 -0.003294 -0.309706 3 6 0 1.068338 -1.212006 0.256237 4 1 0 1.353840 2.125162 -0.242902 5 1 0 1.759823 -0.008964 -1.337140 6 1 0 1.343711 -2.134016 -0.221121 7 1 0 0.919051 -1.274045 1.318047 8 1 0 0.929468 1.283609 1.307150 9 6 0 -1.076870 1.212173 -0.246358 10 6 0 -1.441308 0.002399 0.308633 11 6 0 -1.071782 -1.208117 -0.255098 12 1 0 -1.347330 2.130620 0.240480 13 1 0 -1.774122 -0.002486 1.332155 14 1 0 -1.355620 -2.128665 0.220461 15 1 0 -0.917624 -1.272878 -1.316293 16 1 0 -0.914720 1.284814 -1.305319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5437394 3.6522200 2.3236590 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 227.4102087194 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) = -231.614674796 A.U. after 11 cycles Convg = 0.7356D-08 -V/T = 2.0023 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 0.002615338 0.004833957 -0.007207944 2 6 0.000030291 0.002323521 -0.002214549 3 6 -0.000360042 0.008520605 -0.010171367 4 1 -0.000155206 -0.000478560 0.000175354 5 1 -0.000135620 -0.000934059 0.001088607 6 1 -0.000097479 -0.000480502 0.000292395 7 1 0.000636123 0.000790186 -0.000572530 8 1 0.000103809 0.001073189 -0.000559240 9 6 0.000970995 -0.006109272 0.006790584 10 6 -0.000446653 -0.001933009 0.002316947 11 6 -0.002672033 -0.007267551 0.010422043 12 1 0.000074152 0.000483902 -0.000143800 13 1 0.000083286 0.000742010 -0.000821651 14 1 0.000068407 0.000327188 -0.000149438 15 1 -0.000153118 -0.001109760 0.000339962 16 1 -0.000562248 -0.000781846 0.000414626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010422043 RMS 0.003355734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002642236 RMS 0.000509057 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= -5.50D-04 DEPred=-4.79D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 2.33D-01 DXNew= 2.4000D+00 6.9760D-01 Trust test= 1.15D+00 RLast= 2.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01250 0.01550 0.01830 0.01915 0.02518 Eigenvalues --- 0.02792 0.03388 0.03852 0.03943 0.03971 Eigenvalues --- 0.04242 0.04714 0.04822 0.05003 0.05429 Eigenvalues --- 0.05452 0.05893 0.06057 0.06359 0.06535 Eigenvalues --- 0.07236 0.07312 0.09416 0.09724 0.09821 Eigenvalues --- 0.11338 0.25768 0.26092 0.26168 0.26241 Eigenvalues --- 0.27645 0.28026 0.29239 0.29772 0.32107 Eigenvalues --- 0.32468 0.33227 0.36526 0.36549 0.40535 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.76301204D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58419 -1.45203 0.86784 Iteration 1 RMS(Cart)= 0.00248759 RMS(Int)= 0.00004672 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00004429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004429 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60795 -0.00044 -0.00294 0.00013 -0.00278 2.60517 R2 2.02993 0.00026 -0.00038 -0.00004 -0.00045 2.02949 R3 2.02927 0.00021 -0.00072 0.00012 -0.00065 2.02862 R4 4.18706 -0.00176 0.00002 0.00000 0.00002 4.18708 R5 5.28824 -0.00137 -0.01130 0.00258 -0.00873 5.27951 R6 4.91260 -0.00086 0.00392 0.00426 0.00821 4.92081 R7 4.78340 -0.00127 0.00217 -0.00602 -0.00387 4.77953 R8 2.61758 -0.00006 -0.00220 0.00029 -0.00189 2.61569 R9 2.03404 -0.00006 0.00025 -0.00066 -0.00041 2.03363 R10 5.28146 -0.00140 -0.00837 0.00228 -0.00611 5.27535 R11 5.56705 -0.00067 -0.01619 0.00628 -0.00989 5.55716 R12 5.26373 -0.00161 -0.00959 0.00401 -0.00559 5.25814 R13 5.40436 -0.00095 -0.00874 -0.00278 -0.01152 5.39284 R14 5.40824 -0.00087 -0.00911 -0.00467 -0.01378 5.39446 R15 2.02985 0.00053 -0.00031 0.00004 -0.00028 2.02957 R16 2.02965 0.00042 -0.00052 0.00010 -0.00047 2.02918 R17 5.26954 -0.00171 -0.00809 0.00246 -0.00566 5.26388 R18 4.15808 -0.00264 0.00003 0.00000 0.00003 4.15811 R19 4.89768 -0.00144 0.00483 0.00513 0.01000 4.90768 R20 4.78836 -0.00179 0.00270 -0.00675 -0.00408 4.78428 R21 4.90671 -0.00086 0.00491 0.00530 0.01026 4.91697 R22 4.88890 -0.00138 0.00534 0.00553 0.01090 4.89979 R23 5.41779 -0.00096 -0.00845 -0.00443 -0.01287 5.40492 R24 4.79654 -0.00180 0.00119 -0.00728 -0.00611 4.79043 R25 4.79703 -0.00132 0.00147 -0.00763 -0.00620 4.79083 R26 5.43082 -0.00097 -0.01323 -0.00650 -0.01974 5.41108 R27 2.60781 -0.00036 -0.00265 -0.00005 -0.00267 2.60514 R28 2.02977 0.00032 -0.00031 0.00000 -0.00032 2.02944 R29 2.02912 0.00020 -0.00061 0.00015 -0.00053 2.02859 R30 2.61827 -0.00015 -0.00250 0.00036 -0.00212 2.61615 R31 2.03388 -0.00005 0.00017 -0.00053 -0.00036 2.03352 R32 2.03014 0.00051 -0.00029 -0.00012 -0.00044 2.02970 R33 2.03011 0.00028 -0.00077 0.00005 -0.00078 2.02933 A1 2.09483 -0.00030 -0.00014 0.00129 0.00123 2.09605 A2 2.09062 0.00036 0.00007 0.00000 0.00015 2.09077 A3 2.15498 0.00033 -0.00372 0.00061 -0.00314 2.15184 A4 2.01141 -0.00035 -0.00059 -0.00130 -0.00167 2.00974 A5 2.22074 0.00041 0.00422 0.00282 0.00702 2.22775 A6 1.50235 0.00027 0.00199 0.00116 0.00315 1.50549 A7 1.46395 0.00011 0.00431 0.00377 0.00806 1.47201 A8 1.41393 -0.00007 0.00253 -0.00242 0.00007 1.41400 A9 2.08326 0.00022 0.00081 -0.00348 -0.00263 2.08062 A10 0.80863 0.00011 0.00036 -0.00030 0.00006 0.80869 A11 0.81549 0.00030 0.00060 0.00021 0.00085 0.81634 A12 0.72241 0.00016 -0.00078 -0.00031 -0.00108 0.72133 A13 2.13208 -0.00043 -0.00025 -0.00103 -0.00135 2.13073 A14 2.05618 0.00019 0.00212 0.00103 0.00314 2.05932 A15 1.71068 -0.00022 0.00217 -0.00161 0.00055 1.71123 A16 1.89575 -0.00008 0.00252 -0.00118 0.00138 1.89713 A17 2.05461 0.00018 0.00216 0.00062 0.00278 2.05740 A18 1.70050 -0.00042 0.00327 -0.00168 0.00158 1.70208 A19 1.89104 -0.00027 0.00348 -0.00148 0.00204 1.89308 A20 1.86735 0.00036 0.00578 0.00432 0.01010 1.87745 A21 2.08491 0.00042 0.00842 0.00463 0.01306 2.09797 A22 1.85990 0.00038 0.00659 0.00462 0.01121 1.87111 A23 1.47795 0.00024 0.00620 0.00458 0.01072 1.48867 A24 1.48612 0.00024 0.00537 0.00413 0.00941 1.49553 A25 0.89724 0.00007 0.00063 -0.00076 -0.00013 0.89711 A26 0.99946 0.00016 -0.00003 -0.00039 -0.00039 0.99907 A27 0.75109 0.00018 0.00118 -0.00026 0.00097 0.75205 A28 0.74960 0.00017 0.00141 -0.00008 0.00136 0.75096 A29 1.00055 0.00022 0.00039 -0.00021 0.00020 1.00075 A30 0.92685 0.00022 -0.00073 0.00002 -0.00067 0.92618 A31 2.09305 -0.00037 0.00022 0.00068 0.00094 2.09400 A32 2.08463 0.00037 0.00039 0.00043 0.00090 2.08553 A33 2.15709 0.00058 -0.00475 0.00120 -0.00355 2.15354 A34 2.01019 -0.00047 -0.00085 -0.00162 -0.00227 2.00792 A35 2.23051 0.00056 0.00393 0.00297 0.00689 2.23740 A36 1.50078 0.00032 0.00279 0.00202 0.00480 1.50559 A37 1.47516 0.00018 0.00417 0.00339 0.00751 1.48267 A38 1.43359 -0.00005 0.00186 -0.00289 -0.00107 1.43251 A39 2.09810 0.00041 0.00039 -0.00333 -0.00290 2.09520 A40 0.81284 0.00025 -0.00005 -0.00030 -0.00034 0.81250 A41 0.81859 0.00038 -0.00002 0.00023 0.00025 0.81884 A42 0.72261 0.00032 -0.00096 -0.00024 -0.00117 0.72144 A43 0.80964 0.00009 -0.00016 -0.00025 -0.00040 0.80924 A44 0.81568 0.00028 0.00011 0.00029 0.00043 0.81611 A45 2.22536 0.00038 0.00307 0.00228 0.00534 2.23070 A46 0.72182 0.00017 -0.00085 -0.00019 -0.00103 0.72079 A47 2.15908 0.00031 -0.00540 0.00069 -0.00473 2.15435 A48 1.50520 0.00026 0.00150 0.00065 0.00215 1.50735 A49 1.40621 -0.00006 0.00294 -0.00158 0.00133 1.40754 A50 1.46819 0.00012 0.00372 0.00319 0.00689 1.47507 A51 2.07406 0.00026 0.00123 -0.00238 -0.00110 2.07296 A52 2.09535 -0.00030 0.00020 0.00103 0.00125 2.09660 A53 2.08956 0.00043 0.00062 0.00040 0.00109 2.09066 A54 2.01217 -0.00042 -0.00053 -0.00166 -0.00206 2.01011 A55 0.89612 0.00007 0.00075 -0.00065 0.00009 0.89622 A56 0.99667 0.00023 0.00050 -0.00005 0.00048 0.99715 A57 1.69808 -0.00039 0.00272 -0.00106 0.00166 1.69974 A58 1.87742 0.00030 0.00525 0.00322 0.00848 1.88590 A59 0.74967 0.00025 0.00141 -0.00004 0.00141 0.75108 A60 0.74840 0.00015 0.00148 -0.00001 0.00150 0.74991 A61 2.09663 0.00036 0.00746 0.00365 0.01110 2.10773 A62 0.99827 0.00020 0.00046 -0.00007 0.00041 0.99868 A63 1.70777 -0.00022 0.00330 -0.00169 0.00161 1.70938 A64 1.86941 0.00031 0.00557 0.00404 0.00961 1.87902 A65 0.92352 0.00026 -0.00032 0.00033 0.00005 0.92357 A66 1.89071 -0.00002 0.00406 -0.00096 0.00314 1.89384 A67 1.48844 0.00015 0.00518 0.00385 0.00897 1.49742 A68 1.88689 -0.00025 0.00301 -0.00080 0.00225 1.88914 A69 1.49743 0.00019 0.00458 0.00295 0.00747 1.50490 A70 2.13158 -0.00042 -0.00021 -0.00092 -0.00120 2.13038 A71 2.05793 0.00018 0.00221 0.00050 0.00273 2.06066 A72 2.05492 0.00016 0.00188 0.00092 0.00280 2.05772 A73 0.81406 0.00025 0.00019 -0.00055 -0.00036 0.81370 A74 0.81808 0.00045 0.00051 0.00022 0.00077 0.81885 A75 2.23632 0.00053 0.00394 0.00255 0.00647 2.24279 A76 0.72311 0.00031 -0.00088 -0.00029 -0.00116 0.72195 A77 2.16079 0.00055 -0.00398 0.00041 -0.00358 2.15721 A78 1.50495 0.00029 0.00256 0.00186 0.00441 1.50935 A79 1.42773 0.00004 0.00291 -0.00241 0.00044 1.42817 A80 1.48129 0.00009 0.00363 0.00301 0.00660 1.48789 A81 2.09222 0.00049 0.00158 -0.00293 -0.00133 2.09089 A82 2.09217 -0.00035 -0.00002 0.00102 0.00107 2.09323 A83 2.08616 0.00021 -0.00032 -0.00008 -0.00028 2.08588 A84 2.00814 -0.00033 -0.00073 -0.00115 -0.00160 2.00654 D1 -3.09665 -0.00003 -0.00940 -0.00256 -0.01199 -3.10864 D2 -0.26331 -0.00024 0.00617 -0.00010 0.00608 -0.25723 D3 -2.24537 -0.00062 -0.00391 -0.00499 -0.00891 -2.25428 D4 -1.90126 -0.00055 -0.00337 -0.00528 -0.00866 -1.90992 D5 0.49980 0.00078 -0.00867 -0.00222 -0.01086 0.48894 D6 -2.95005 0.00056 0.00691 0.00024 0.00722 -2.94283 D7 1.35107 0.00018 -0.00317 -0.00464 -0.00778 1.34329 D8 1.69518 0.00025 -0.00263 -0.00494 -0.00752 1.68766 D9 -1.23434 0.00037 -0.00963 0.00071 -0.00892 -1.24325 D10 1.59900 0.00016 0.00595 0.00317 0.00916 1.60816 D11 -0.38306 -0.00023 -0.00413 -0.00171 -0.00584 -0.38890 D12 -0.03895 -0.00016 -0.00359 -0.00201 -0.00558 -0.04454 D13 2.54520 -0.00002 0.00189 0.00337 0.00531 2.55050 D14 3.00020 0.00009 0.00237 0.00352 0.00595 3.00615 D15 2.12579 0.00006 0.00006 0.00435 0.00444 2.13023 D16 -2.02480 0.00017 0.00532 0.00601 0.01133 -2.01347 D17 3.11063 -0.00004 -0.00325 -0.00217 -0.00541 3.10522 D18 -2.71756 0.00007 -0.00277 -0.00202 -0.00476 -2.72232 D19 2.69122 0.00004 -0.00508 -0.00119 -0.00628 2.68494 D20 -1.45937 0.00015 0.00018 0.00047 0.00062 -1.45876 D21 2.09342 -0.00006 -0.00157 -0.00175 -0.00333 2.09009 D22 2.54842 0.00005 -0.00109 -0.00160 -0.00268 2.54574 D23 1.67401 0.00002 -0.00341 -0.00077 -0.00420 1.66982 D24 -2.47658 0.00013 0.00185 0.00089 0.00270 -2.47388 D25 3.11440 0.00029 0.00789 0.00263 0.01054 3.12494 D26 -0.50402 -0.00092 0.00794 0.00101 0.00892 -0.49511 D27 1.25419 -0.00031 0.00748 -0.00183 0.00565 1.25984 D28 0.28080 0.00050 -0.00769 0.00010 -0.00757 0.27323 D29 2.94557 -0.00071 -0.00764 -0.00152 -0.00920 2.93637 D30 -1.57940 -0.00010 -0.00809 -0.00436 -0.01247 -1.59187 D31 2.26470 0.00073 0.00211 0.00441 0.00653 2.27123 D32 -1.35373 -0.00049 0.00215 0.00278 0.00491 -1.34882 D33 0.40449 0.00013 0.00170 -0.00006 0.00164 0.40613 D34 1.92528 0.00071 0.00140 0.00442 0.00582 1.93111 D35 -1.69314 -0.00051 0.00145 0.00280 0.00420 -1.68894 D36 0.06508 0.00011 0.00100 -0.00004 0.00093 0.06600 D37 2.69010 0.00004 -0.00519 -0.00116 -0.00637 2.68374 D38 1.67439 -0.00002 -0.00396 -0.00085 -0.00482 1.66957 D39 2.12628 0.00006 -0.00035 0.00428 0.00395 2.13023 D40 -1.46325 0.00017 0.00074 0.00027 0.00097 -1.46228 D41 -2.47896 0.00011 0.00197 0.00058 0.00252 -2.47645 D42 -2.02708 0.00020 0.00557 0.00571 0.01129 -2.01579 D43 3.11116 -0.00006 -0.00356 -0.00226 -0.00582 3.10533 D44 2.09545 -0.00012 -0.00233 -0.00196 -0.00428 2.09117 D45 2.54733 -0.00004 0.00128 0.00318 0.00449 2.55183 D46 -2.71710 0.00005 -0.00284 -0.00213 -0.00494 -2.72204 D47 2.55038 -0.00001 -0.00161 -0.00182 -0.00340 2.54698 D48 3.00226 0.00007 0.00200 0.00331 0.00537 3.00763 D49 2.42731 -0.00007 0.00169 -0.00067 0.00100 2.42831 D50 -2.42940 0.00000 -0.00158 -0.00005 -0.00162 -2.43102 D51 3.13027 0.00003 0.00072 0.00077 0.00148 3.13175 D52 1.72128 -0.00010 0.00271 -0.00122 0.00147 1.72274 D53 -3.13543 -0.00003 -0.00056 -0.00060 -0.00115 -3.13659 D54 2.42423 -0.00001 0.00173 0.00022 0.00195 2.42618 D55 -3.13208 -0.00005 -0.00100 -0.00086 -0.00185 -3.13393 D56 -1.70560 0.00002 -0.00426 -0.00024 -0.00447 -1.71008 D57 -2.42912 0.00004 -0.00197 0.00058 -0.00137 -2.43049 D58 -2.68229 0.00001 0.00462 0.00076 0.00540 -2.67689 D59 -1.66825 0.00010 0.00296 0.00050 0.00348 -1.66476 D60 -2.13953 0.00009 0.00150 -0.00262 -0.00116 -2.14069 D61 1.46745 -0.00023 -0.00109 -0.00131 -0.00236 1.46509 D62 2.48150 -0.00014 -0.00275 -0.00157 -0.00428 2.47722 D63 2.01021 -0.00015 -0.00421 -0.00469 -0.00892 2.00129 D64 -3.09165 -0.00005 0.00153 0.00061 0.00215 -3.08950 D65 -2.07760 0.00004 -0.00013 0.00035 0.00023 -2.07738 D66 -2.54889 0.00003 -0.00159 -0.00276 -0.00442 -2.55330 D67 2.73819 -0.00010 0.00099 0.00039 0.00136 2.73955 D68 -2.53095 -0.00001 -0.00068 0.00013 -0.00056 -2.53151 D69 -3.00224 -0.00002 -0.00213 -0.00299 -0.00520 -3.00743 D70 0.95623 -0.00005 -0.00218 -0.00002 -0.00216 0.95407 D71 -2.54853 0.00005 -0.00113 -0.00273 -0.00391 -2.55244 D72 -3.00126 -0.00001 -0.00198 -0.00302 -0.00506 -3.00632 D73 -2.14073 0.00010 0.00217 -0.00246 -0.00032 -2.14106 D74 2.00498 -0.00012 -0.00389 -0.00371 -0.00760 1.99738 D75 -3.09163 -0.00004 0.00190 0.00063 0.00252 -3.08910 D76 2.73883 -0.00011 0.00105 0.00035 0.00137 2.74020 D77 -2.68383 0.00000 0.00520 0.00090 0.00610 -2.67772 D78 1.46189 -0.00021 -0.00086 -0.00035 -0.00117 1.46071 D79 -2.07796 0.00009 0.00053 0.00032 0.00085 -2.07711 D80 -2.53068 0.00003 -0.00032 0.00003 -0.00030 -2.53099 D81 -1.67016 0.00014 0.00383 0.00058 0.00443 -1.66573 D82 2.47556 -0.00008 -0.00223 -0.00066 -0.00285 2.47271 D83 2.02315 0.00003 0.00053 0.00089 0.00135 2.02450 D84 0.93225 -0.00014 -0.00078 0.00139 0.00066 0.93291 D85 2.00641 -0.00004 0.00184 0.00215 0.00392 2.01033 D86 -0.38057 -0.00022 -0.00424 -0.00211 -0.00633 -0.38690 D87 -0.03662 -0.00015 -0.00382 -0.00240 -0.00620 -0.04282 D88 -1.22758 0.00034 -0.00991 -0.00024 -0.01013 -1.23771 D89 1.61168 0.00009 0.00544 0.00184 0.00731 1.61899 D90 -2.25077 -0.00059 -0.00218 -0.00452 -0.00670 -2.25747 D91 -1.90682 -0.00052 -0.00175 -0.00481 -0.00657 -1.91339 D92 -3.09778 -0.00003 -0.00784 -0.00265 -0.01050 -3.10828 D93 -0.25853 -0.00028 0.00750 -0.00057 0.00694 -0.25158 D94 1.34491 0.00024 -0.00339 -0.00352 -0.00689 1.33802 D95 1.68886 0.00031 -0.00297 -0.00382 -0.00676 1.68209 D96 0.49790 0.00080 -0.00906 -0.00165 -0.01069 0.48721 D97 -2.94603 0.00054 0.00629 0.00042 0.00675 -2.93928 D98 0.40239 0.00013 0.00218 -0.00014 0.00204 0.40443 D99 2.27081 0.00069 0.00265 0.00379 0.00646 2.27728 D100 -1.35147 -0.00048 0.00121 0.00299 0.00415 -1.34732 D101 0.06367 0.00010 0.00127 -0.00025 0.00100 0.06467 D102 1.93209 0.00066 0.00173 0.00368 0.00543 1.93752 D103 -1.69019 -0.00051 0.00029 0.00288 0.00311 -1.68708 D104 1.24767 -0.00029 0.00883 -0.00165 0.00718 1.25485 D105 3.11609 0.00027 0.00929 0.00228 0.01160 3.12769 D106 -0.50619 -0.00090 0.00785 0.00148 0.00929 -0.49690 D107 -1.59208 -0.00004 -0.00655 -0.00365 -0.01022 -1.60231 D108 0.27634 0.00052 -0.00609 0.00028 -0.00580 0.27054 D109 2.93724 -0.00065 -0.00753 -0.00052 -0.00811 2.92913 Item Value Threshold Converged? Maximum Force 0.000965 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.011926 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy=-4.849315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993762 0.645877 0.047504 2 6 0 0.340582 0.595440 0.390294 3 6 0 1.254113 -0.163379 -0.320740 4 1 0 -1.669314 1.269051 0.603085 5 1 0 0.722413 1.357432 1.047312 6 1 0 2.288890 -0.165980 -0.033144 7 1 0 0.922466 -1.046900 -0.833028 8 1 0 -1.448492 -0.189420 -0.450393 9 6 0 -0.843984 1.877394 -1.788333 10 6 0 0.072647 1.123896 -2.490124 11 6 0 1.409468 1.073715 -2.133785 12 1 0 -1.879331 1.869694 -2.073525 13 1 0 -0.299607 0.365465 -3.156593 14 1 0 2.091851 0.465048 -2.697261 15 1 0 1.856285 1.914097 -1.636474 16 1 0 -0.521489 2.756578 -1.263547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378594 0.000000 3 C 2.417320 1.384165 0.000000 4 H 1.073958 2.130426 3.384041 0.000000 5 H 2.109783 1.076151 2.113560 2.434237 0.000000 6 H 3.382517 2.134236 1.074003 4.258108 2.437626 7 H 2.704212 2.128940 1.073796 3.760768 3.058842 8 H 1.073500 2.126863 2.705838 1.812654 3.057565 9 C 2.215708 2.791598 3.274231 2.601947 3.280982 10 C 2.793794 2.940725 2.785528 3.552948 3.604191 11 C 3.273619 2.782488 2.200379 4.124017 3.266791 12 H 2.603982 3.552765 4.126028 2.751203 4.095255 13 H 3.290398 3.611528 3.276550 4.102163 4.438620 14 H 4.133696 3.552033 2.597032 5.068044 4.085773 15 H 3.544986 2.853769 2.531733 4.226293 2.966184 16 H 2.529220 2.854623 3.545109 2.648500 2.974050 6 7 8 9 10 6 H 0.000000 7 H 1.811891 0.000000 8 H 3.760674 2.550123 0.000000 9 C 4.131702 3.547457 2.535199 0.000000 10 C 3.551375 2.860161 2.863419 1.378580 0.000000 11 C 2.592859 2.534985 3.549262 2.417289 1.384409 12 H 5.067661 4.230298 2.657090 1.073935 2.130724 13 H 4.091293 2.981140 2.991882 2.110548 1.076091 14 H 2.744912 2.669984 4.243910 3.382307 2.134050 15 H 2.661679 3.207031 4.093058 2.704785 2.129436 16 H 4.237154 4.091064 3.193659 1.073484 2.126768 11 12 13 14 15 11 C 0.000000 12 H 3.384289 0.000000 13 H 2.113928 2.435419 0.000000 14 H 1.074070 4.258211 2.437206 0.000000 15 H 1.073873 3.761357 3.058903 1.811216 0.000000 16 H 2.705169 1.812832 3.057822 3.759813 2.550031 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 1.080139 1.208457 0.248497 2 6 0 1.436307 -0.000131 -0.310952 3 6 0 1.070818 -1.208834 0.255941 4 1 0 1.355043 2.127376 -0.234620 5 1 0 1.769078 -0.004449 -1.334350 6 1 0 1.353684 -2.130695 -0.216967 7 1 0 0.918245 -1.270399 1.317058 8 1 0 0.921265 1.279705 1.307782 9 6 0 -1.079251 1.208592 -0.247890 10 6 0 -1.438088 0.000142 0.310113 11 6 0 -1.069399 -1.208666 -0.255077 12 1 0 -1.356070 2.127902 0.233334 13 1 0 -1.780818 -0.004665 1.330154 14 1 0 -1.356919 -2.130272 0.215669 15 1 0 -0.913069 -1.270936 -1.315684 16 1 0 -0.913596 1.279078 -1.306170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524915 3.6554222 2.3274888 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 227.5568913436 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) = -231.614777602 A.U. after 11 cycles Convg = 0.2868D-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 0.001424271 0.005034897 -0.007331583 2 6 0.000175061 0.001134080 -0.000398103 3 6 0.000509827 0.008144200 -0.010819594 4 1 -0.000168258 -0.000049715 0.000083021 5 1 -0.000071894 -0.000537886 0.000665623 6 1 0.000095164 -0.000139270 0.000173054 7 1 0.000412228 0.000656885 -0.000518210 8 1 0.000070464 0.000821896 -0.000577524 9 6 -0.000056188 -0.005643433 0.007350743 10 6 -0.000252968 -0.000894194 0.000395645 11 6 -0.001684596 -0.007507880 0.010707663 12 1 -0.000116178 0.000168396 -0.000066518 13 1 0.000009002 0.000372331 -0.000431238 14 1 0.000081889 -0.000089705 -0.000065147 15 1 -0.000079269 -0.000829620 0.000431107 16 1 -0.000348554 -0.000640981 0.000401062 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819594 RMS 0.003328238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002786738 RMS 0.000503066 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 5 6 7 8 DE= -1.03D-04 DEPred=-4.85D-05 R= 2.12D+00 SS= 1.41D+00 RLast= 8.52D-02 DXNew= 2.4000D+00 2.5560D-01 Trust test= 2.12D+00 RLast= 8.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00902 0.01352 0.01830 0.01913 0.02508 Eigenvalues --- 0.02985 0.03374 0.03849 0.03940 0.03964 Eigenvalues --- 0.04242 0.04373 0.04692 0.04818 0.05431 Eigenvalues --- 0.05456 0.05858 0.06070 0.06363 0.06544 Eigenvalues --- 0.07222 0.07303 0.09407 0.09720 0.09815 Eigenvalues --- 0.10562 0.25765 0.26074 0.26202 0.26277 Eigenvalues --- 0.27610 0.28000 0.29212 0.29290 0.32106 Eigenvalues --- 0.32439 0.33211 0.36519 0.36528 0.37602 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.44309862D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.29833 -3.35911 2.51512 -1.45435 Iteration 1 RMS(Cart)= 0.00377480 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00007206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007206 Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60517 0.00030 -0.00162 0.00021 -0.00144 2.60373 R2 2.02949 0.00049 -0.00031 0.00059 0.00038 2.02987 R3 2.02862 0.00031 -0.00042 -0.00083 -0.00113 2.02750 R4 4.18708 -0.00188 0.00001 0.00000 0.00000 4.18708 R5 5.27951 -0.00102 0.00059 -0.00011 0.00049 5.28000 R6 4.92081 -0.00100 0.01024 -0.00007 0.01007 4.93088 R7 4.77953 -0.00127 -0.01462 -0.00230 -0.01687 4.76266 R8 2.61569 0.00052 -0.00083 0.00028 -0.00060 2.61509 R9 2.03363 0.00000 -0.00132 0.00107 -0.00025 2.03338 R10 5.27535 -0.00105 0.00086 0.00061 0.00148 5.27683 R11 5.55716 -0.00039 0.00679 0.00028 0.00701 5.56417 R12 5.25814 -0.00133 0.00441 0.00051 0.00491 5.26305 R13 5.39284 -0.00074 -0.01241 -0.00123 -0.01362 5.37922 R14 5.39446 -0.00066 -0.01629 -0.00238 -0.01865 5.37580 R15 2.02957 0.00072 -0.00004 0.00043 0.00047 2.03004 R16 2.02918 0.00047 -0.00036 -0.00085 -0.00109 2.02809 R17 5.26388 -0.00142 0.00146 0.00065 0.00212 5.26600 R18 4.15811 -0.00279 0.00002 0.00000 0.00000 4.15811 R19 4.90768 -0.00160 0.01195 -0.00073 0.01110 4.91878 R20 4.78428 -0.00179 -0.01644 -0.00247 -0.01887 4.76541 R21 4.91697 -0.00100 0.01251 -0.00044 0.01194 4.92891 R22 4.89979 -0.00155 0.01341 0.00033 0.01363 4.91342 R23 5.40492 -0.00077 -0.01544 -0.00198 -0.01740 5.38752 R24 4.79043 -0.00181 -0.01784 -0.00275 -0.02057 4.76986 R25 4.79083 -0.00131 -0.01869 -0.00316 -0.02179 4.76904 R26 5.41108 -0.00072 -0.02219 -0.00355 -0.02572 5.38536 R27 2.60514 0.00032 -0.00179 0.00055 -0.00129 2.60385 R28 2.02944 0.00051 -0.00014 0.00047 0.00041 2.02985 R29 2.02859 0.00027 -0.00033 -0.00086 -0.00107 2.02752 R30 2.61615 0.00049 -0.00089 0.00002 -0.00093 2.61522 R31 2.03352 0.00000 -0.00108 0.00087 -0.00020 2.03331 R32 2.02970 0.00074 -0.00045 0.00075 0.00039 2.03009 R33 2.02933 0.00043 -0.00068 -0.00068 -0.00123 2.02809 A1 2.09605 -0.00023 0.00328 -0.00052 0.00252 2.09858 A2 2.09077 0.00016 0.00104 -0.00014 0.00075 2.09152 A3 2.15184 0.00039 -0.00024 0.00034 0.00011 2.15195 A4 2.00974 -0.00019 -0.00293 0.00144 -0.00174 2.00800 A5 2.22775 0.00042 0.00707 -0.00032 0.00673 2.23448 A6 1.50549 0.00016 0.00245 -0.00005 0.00249 1.50798 A7 1.47201 0.00008 0.00910 -0.00031 0.00883 1.48084 A8 1.41400 -0.00002 -0.00568 -0.00157 -0.00718 1.40683 A9 2.08062 0.00030 -0.00843 -0.00140 -0.00989 2.07073 A10 0.80869 0.00026 -0.00048 0.00010 -0.00040 0.80829 A11 0.81634 0.00035 0.00104 -0.00007 0.00093 0.81726 A12 0.72133 0.00027 -0.00094 0.00053 -0.00044 0.72089 A13 2.13073 -0.00034 -0.00276 0.00038 -0.00226 2.12847 A14 2.05932 0.00012 0.00322 -0.00006 0.00315 2.06247 A15 1.71123 -0.00013 -0.00274 -0.00018 -0.00290 1.70832 A16 1.89713 -0.00004 -0.00113 -0.00007 -0.00127 1.89586 A17 2.05740 0.00012 0.00214 0.00016 0.00228 2.05968 A18 1.70208 -0.00033 -0.00249 0.00021 -0.00228 1.69980 A19 1.89308 -0.00025 -0.00142 -0.00011 -0.00160 1.89148 A20 1.87745 0.00026 0.01135 0.00163 0.01295 1.89039 A21 2.09797 0.00035 0.01302 0.00205 0.01504 2.11301 A22 1.87111 0.00028 0.01226 0.00212 0.01434 1.88545 A23 1.48867 0.00014 0.01180 0.00220 0.01409 1.50276 A24 1.49553 0.00016 0.01053 0.00170 0.01235 1.50788 A25 0.89711 0.00028 -0.00163 0.00009 -0.00153 0.89558 A26 0.99907 0.00032 -0.00063 0.00015 -0.00054 0.99854 A27 0.75205 0.00025 0.00022 -0.00005 0.00008 0.75214 A28 0.75096 0.00022 0.00071 -0.00007 0.00058 0.75153 A29 1.00075 0.00036 -0.00003 -0.00001 -0.00007 1.00068 A30 0.92618 0.00032 0.00040 0.00013 0.00049 0.92668 A31 2.09400 -0.00033 0.00197 -0.00053 0.00127 2.09527 A32 2.08553 0.00015 0.00231 -0.00072 0.00145 2.08698 A33 2.15354 0.00066 0.00085 0.00042 0.00125 2.15479 A34 2.00792 -0.00028 -0.00404 0.00176 -0.00249 2.00543 A35 2.23740 0.00057 0.00746 -0.00007 0.00739 2.24479 A36 1.50559 0.00021 0.00472 0.00069 0.00547 1.51106 A37 1.48267 0.00012 0.00835 -0.00042 0.00800 1.49067 A38 1.43251 0.00001 -0.00702 -0.00164 -0.00859 1.42392 A39 2.09520 0.00051 -0.00813 -0.00117 -0.00936 2.08584 A40 0.81250 0.00040 -0.00052 -0.00005 -0.00061 0.81189 A41 0.81884 0.00046 0.00082 -0.00003 0.00071 0.81955 A42 0.72144 0.00043 -0.00068 0.00060 -0.00014 0.72130 A43 0.80924 0.00026 -0.00051 -0.00001 -0.00056 0.80869 A44 0.81611 0.00035 0.00098 -0.00001 0.00092 0.81703 A45 2.23070 0.00042 0.00570 -0.00025 0.00542 2.23612 A46 0.72079 0.00028 -0.00059 0.00056 -0.00006 0.72073 A47 2.15435 0.00039 -0.00059 -0.00003 -0.00064 2.15371 A48 1.50735 0.00016 0.00135 0.00014 0.00159 1.50894 A49 1.40754 0.00000 -0.00366 -0.00097 -0.00458 1.40297 A50 1.47507 0.00008 0.00790 -0.00032 0.00762 1.48269 A51 2.07296 0.00034 -0.00567 -0.00080 -0.00655 2.06641 A52 2.09660 -0.00024 0.00267 -0.00044 0.00211 2.09871 A53 2.09066 0.00019 0.00229 -0.00072 0.00147 2.09212 A54 2.01011 -0.00023 -0.00419 0.00182 -0.00252 2.00759 A55 0.89622 0.00028 -0.00137 0.00014 -0.00121 0.89501 A56 0.99715 0.00036 0.00036 0.00005 0.00037 0.99752 A57 1.69974 -0.00030 -0.00131 0.00012 -0.00119 1.69855 A58 1.88590 0.00021 0.00866 0.00115 0.00979 1.89569 A59 0.75108 0.00028 0.00084 -0.00014 0.00062 0.75170 A60 0.74991 0.00022 0.00085 0.00008 0.00085 0.75076 A61 2.10773 0.00029 0.01045 0.00131 0.01173 2.11946 A62 0.99868 0.00035 0.00022 0.00031 0.00050 0.99917 A63 1.70938 -0.00013 -0.00252 0.00013 -0.00239 1.70699 A64 1.87902 0.00023 0.01059 0.00136 0.01193 1.89095 A65 0.92357 0.00035 0.00120 0.00028 0.00144 0.92501 A66 1.89384 -0.00001 -0.00008 0.00010 -0.00004 1.89380 A67 1.49742 0.00007 0.00981 0.00145 0.01135 1.50877 A68 1.88914 -0.00022 -0.00016 0.00012 -0.00011 1.88903 A69 1.50490 0.00010 0.00759 0.00114 0.00883 1.51374 A70 2.13038 -0.00033 -0.00248 0.00033 -0.00203 2.12835 A71 2.06066 0.00011 0.00200 0.00009 0.00208 2.06274 A72 2.05772 0.00010 0.00278 -0.00006 0.00268 2.06040 A73 0.81370 0.00039 -0.00106 -0.00007 -0.00116 0.81254 A74 0.81885 0.00049 0.00106 -0.00015 0.00085 0.81970 A75 2.24279 0.00054 0.00630 -0.00071 0.00559 2.24838 A76 0.72195 0.00042 -0.00089 0.00051 -0.00042 0.72153 A77 2.15721 0.00062 -0.00068 0.00035 -0.00033 2.15688 A78 1.50935 0.00019 0.00408 0.00012 0.00427 1.51363 A79 1.42817 0.00007 -0.00565 -0.00156 -0.00712 1.42105 A80 1.48789 0.00006 0.00704 -0.00095 0.00615 1.49404 A81 2.09089 0.00055 -0.00700 -0.00106 -0.00809 2.08280 A82 2.09323 -0.00030 0.00284 -0.00070 0.00196 2.09519 A83 2.08588 0.00005 0.00076 -0.00001 0.00054 2.08643 A84 2.00654 -0.00020 -0.00253 0.00144 -0.00147 2.00507 D1 -3.10864 0.00012 -0.00893 0.00080 -0.00810 -3.11674 D2 -0.25723 -0.00028 0.00245 0.00274 0.00518 -0.25205 D3 -2.25428 -0.00059 -0.01181 0.00034 -0.01144 -2.26572 D4 -1.90992 -0.00047 -0.01235 0.00017 -0.01220 -1.92212 D5 0.48894 0.00082 -0.00994 -0.00150 -0.01149 0.47745 D6 -2.94283 0.00042 0.00143 0.00045 0.00179 -2.94105 D7 1.34329 0.00011 -0.01283 -0.00195 -0.01483 1.32847 D8 1.68766 0.00023 -0.01337 -0.00212 -0.01559 1.67207 D9 -1.24325 0.00047 -0.00278 0.00054 -0.00224 -1.24549 D10 1.60816 0.00007 0.00860 0.00249 0.01104 1.61920 D11 -0.38890 -0.00024 -0.00566 0.00009 -0.00557 -0.39448 D12 -0.04454 -0.00012 -0.00620 -0.00008 -0.00633 -0.05087 D13 2.55050 -0.00008 0.00870 -0.00098 0.00771 2.55821 D14 3.00615 -0.00001 0.00922 -0.00109 0.00807 3.01422 D15 2.13023 0.00006 0.00996 -0.00046 0.00950 2.13974 D16 -2.01347 0.00012 0.01552 -0.00006 0.01552 -1.99795 D17 3.10522 -0.00004 -0.00615 0.00009 -0.00606 3.09915 D18 -2.72232 0.00003 -0.00563 -0.00001 -0.00570 -2.72802 D19 2.68494 0.00010 -0.00489 0.00061 -0.00427 2.68068 D20 -1.45876 0.00016 0.00066 0.00102 0.00175 -1.45701 D21 2.09009 -0.00011 -0.00445 -0.00068 -0.00512 2.08497 D22 2.54574 -0.00004 -0.00393 -0.00078 -0.00476 2.54098 D23 1.66982 0.00003 -0.00320 -0.00016 -0.00333 1.66649 D24 -2.47388 0.00009 0.00236 0.00025 0.00268 -2.47120 D25 3.12494 0.00017 0.00868 -0.00081 0.00785 3.13279 D26 -0.49511 -0.00098 0.00682 0.00086 0.00773 -0.48737 D27 1.25984 -0.00039 -0.00051 -0.00168 -0.00217 1.25767 D28 0.27323 0.00057 -0.00282 -0.00272 -0.00555 0.26768 D29 2.93637 -0.00058 -0.00468 -0.00105 -0.00566 2.93070 D30 -1.59187 0.00001 -0.01201 -0.00359 -0.01557 -1.60744 D31 2.27123 0.00072 0.00999 -0.00058 0.00938 2.28061 D32 -1.34882 -0.00043 0.00813 0.00109 0.00926 -1.33956 D33 0.40613 0.00016 0.00081 -0.00145 -0.00065 0.40548 D34 1.93111 0.00066 0.00986 -0.00069 0.00920 1.94030 D35 -1.68894 -0.00049 0.00800 0.00098 0.00908 -1.67986 D36 0.06600 0.00010 0.00067 -0.00156 -0.00083 0.06518 D37 2.68374 0.00010 -0.00488 0.00087 -0.00399 2.67974 D38 1.66957 0.00001 -0.00375 0.00003 -0.00369 1.66588 D39 2.13023 0.00006 0.00959 -0.00033 0.00926 2.13949 D40 -1.46228 0.00017 0.00038 0.00173 0.00217 -1.46011 D41 -2.47645 0.00008 0.00151 0.00089 0.00247 -2.47397 D42 -2.01579 0.00013 0.01485 0.00052 0.01543 -2.00036 D43 3.10533 -0.00005 -0.00647 0.00020 -0.00628 3.09906 D44 2.09117 -0.00014 -0.00535 -0.00064 -0.00597 2.08519 D45 2.55183 -0.00009 0.00800 -0.00100 0.00698 2.55880 D46 -2.72204 0.00003 -0.00586 0.00003 -0.00589 -2.72793 D47 2.54698 -0.00006 -0.00473 -0.00080 -0.00558 2.54139 D48 3.00763 -0.00001 0.00861 -0.00117 0.00737 3.01500 D49 2.42831 -0.00009 -0.00122 0.00003 -0.00119 2.42712 D50 -2.43102 0.00005 -0.00065 0.00056 -0.00006 -2.43108 D51 3.13175 0.00002 0.00190 0.00046 0.00237 3.13412 D52 1.72274 -0.00017 -0.00216 -0.00081 -0.00298 1.71976 D53 -3.13659 -0.00002 -0.00158 -0.00027 -0.00185 -3.13843 D54 2.42618 -0.00005 0.00096 -0.00038 0.00059 2.42677 D55 -3.13393 -0.00004 -0.00227 -0.00046 -0.00274 -3.13667 D56 -1.71008 0.00011 -0.00169 0.00008 -0.00160 -1.71168 D57 -2.43049 0.00008 0.00085 -0.00003 0.00083 -2.42966 D58 -2.67689 -0.00007 0.00383 -0.00101 0.00279 -2.67409 D59 -1.66476 0.00008 0.00250 -0.00013 0.00232 -1.66245 D60 -2.14069 0.00008 -0.00557 0.00147 -0.00406 -2.14475 D61 1.46509 -0.00025 -0.00296 -0.00164 -0.00468 1.46041 D62 2.47722 -0.00009 -0.00428 -0.00076 -0.00516 2.47206 D63 2.00129 -0.00009 -0.01236 0.00084 -0.01154 1.98975 D64 -3.08950 -0.00007 0.00203 -0.00113 0.00090 -3.08860 D65 -2.07738 0.00009 0.00071 -0.00025 0.00043 -2.07695 D66 -2.55330 0.00008 -0.00736 0.00135 -0.00595 -2.55926 D67 2.73955 -0.00008 0.00134 -0.00106 0.00034 2.73989 D68 -2.53151 0.00008 0.00002 -0.00018 -0.00014 -2.53165 D69 -3.00743 0.00008 -0.00806 0.00142 -0.00652 -3.01395 D70 0.95407 -0.00019 -0.00002 -0.00041 -0.00050 0.95357 D71 -2.55244 0.00010 -0.00698 0.00115 -0.00581 -2.55825 D72 -3.00632 0.00007 -0.00796 0.00126 -0.00662 -3.01293 D73 -2.14106 0.00009 -0.00488 0.00133 -0.00354 -2.14460 D74 1.99738 -0.00006 -0.00982 0.00066 -0.00921 1.98817 D75 -3.08910 -0.00007 0.00217 -0.00126 0.00092 -3.08819 D76 2.74020 -0.00009 0.00118 -0.00115 0.00011 2.74031 D77 -2.67772 -0.00008 0.00426 -0.00107 0.00319 -2.67454 D78 1.46071 -0.00023 -0.00068 -0.00175 -0.00248 1.45823 D79 -2.07711 0.00011 0.00100 -0.00034 0.00064 -2.07646 D80 -2.53099 0.00009 0.00002 -0.00023 -0.00016 -2.53115 D81 -1.66573 0.00011 0.00310 -0.00015 0.00291 -1.66282 D82 2.47271 -0.00004 -0.00184 -0.00083 -0.00276 2.46995 D83 2.02450 0.00010 0.00181 -0.00054 0.00136 2.02586 D84 0.93291 -0.00029 0.00368 0.00032 0.00392 0.93684 D85 2.01033 0.00005 0.00510 0.00033 0.00552 2.01584 D86 -0.38690 -0.00024 -0.00651 0.00010 -0.00641 -0.39331 D87 -0.04282 -0.00013 -0.00714 0.00003 -0.00715 -0.04998 D88 -1.23771 0.00043 -0.00488 0.00040 -0.00449 -1.24220 D89 1.61899 -0.00001 0.00542 0.00187 0.00724 1.62622 D90 -2.25747 -0.00058 -0.01036 0.00031 -0.01002 -2.26749 D91 -1.91339 -0.00047 -0.01099 0.00024 -0.01077 -1.92416 D92 -3.10828 0.00009 -0.00873 0.00061 -0.00811 -3.11639 D93 -0.25158 -0.00034 0.00157 0.00207 0.00362 -0.24796 D94 1.33802 0.00016 -0.01022 -0.00180 -0.01204 1.32598 D95 1.68209 0.00028 -0.01085 -0.00187 -0.01279 1.66931 D96 0.48721 0.00084 -0.00859 -0.00150 -0.01012 0.47709 D97 -2.93928 0.00040 0.00171 -0.00003 0.00160 -2.93768 D98 0.40443 0.00016 0.00075 -0.00108 -0.00033 0.40410 D99 2.27728 0.00067 0.00860 -0.00123 0.00733 2.28461 D100 -1.34732 -0.00042 0.00843 0.00085 0.00935 -1.33797 D101 0.06467 0.00008 0.00024 -0.00111 -0.00080 0.06387 D102 1.93752 0.00059 0.00809 -0.00126 0.00685 1.94437 D103 -1.68708 -0.00049 0.00791 0.00083 0.00887 -1.67821 D104 1.25485 -0.00039 0.00030 -0.00103 -0.00072 1.25412 D105 3.12769 0.00013 0.00815 -0.00118 0.00693 3.13462 D106 -0.49690 -0.00096 0.00797 0.00090 0.00895 -0.48795 D107 -1.60231 0.00005 -0.00985 -0.00252 -0.01234 -1.61465 D108 0.27054 0.00056 -0.00200 -0.00267 -0.00469 0.26585 D109 2.92913 -0.00052 -0.00218 -0.00058 -0.00267 2.92646 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.023164 0.001800 NO RMS Displacement 0.003772 0.001200 NO Predicted change in Energy=-2.847852D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991249 0.648198 0.049085 2 6 0 0.342058 0.600471 0.393239 3 6 0 1.255222 -0.158280 -0.317717 4 1 0 -1.672082 1.264371 0.606416 5 1 0 0.722034 1.355083 1.059570 6 1 0 2.289437 -0.166824 -0.027307 7 1 0 0.923902 -1.038102 -0.835345 8 1 0 -1.441825 -0.183277 -0.457625 9 6 0 -0.843664 1.874643 -1.790320 10 6 0 0.069924 1.118950 -2.492381 11 6 0 1.406587 1.069790 -2.137221 12 1 0 -1.879145 1.874750 -2.075934 13 1 0 -0.302919 0.366451 -3.165041 14 1 0 2.091441 0.465206 -2.702486 15 1 0 1.851935 1.907395 -1.635338 16 1 0 -0.518921 2.749186 -1.260351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377834 0.000000 3 C 2.414867 1.383846 0.000000 4 H 1.074160 2.131424 3.383351 0.000000 5 H 2.110949 1.076019 2.114587 2.438312 0.000000 6 H 3.381271 2.134920 1.074249 4.259525 2.440135 7 H 2.700671 2.129057 1.073219 3.757551 3.059214 8 H 1.072905 2.126139 2.700788 1.811321 3.057894 9 C 2.215707 2.792378 3.272102 2.608266 3.292905 10 C 2.794055 2.944432 2.786649 3.557846 3.619028 11 C 3.272199 2.785086 2.200378 4.128390 3.281688 12 H 2.609310 3.557295 4.129019 2.758703 4.107015 13 H 3.299058 3.623826 3.287917 4.111539 4.458168 14 H 4.136134 3.558392 2.602906 5.074604 4.101247 15 H 3.536460 2.846559 2.521746 4.225830 2.973929 16 H 2.520291 2.844753 3.534049 2.649391 2.977503 6 7 8 9 10 6 H 0.000000 7 H 1.810176 0.000000 8 H 3.756029 2.543631 0.000000 9 C 4.134261 3.538410 2.523669 0.000000 10 C 3.557533 2.850951 2.849809 1.377898 0.000000 11 C 2.600071 2.524099 3.536194 2.414903 1.383916 12 H 5.073655 4.228575 2.654365 1.074150 2.131556 13 H 4.104883 2.984182 2.988211 2.111139 1.075983 14 H 2.755947 2.666327 4.236024 3.381331 2.134962 15 H 2.660743 3.190170 4.075140 2.700249 2.128787 16 H 4.232066 4.075036 3.177335 1.072917 2.126571 11 12 13 14 15 11 C 0.000000 12 H 3.383453 0.000000 13 H 2.115068 2.438362 0.000000 14 H 1.074278 4.259688 2.440630 0.000000 15 H 1.073221 3.757147 3.059068 1.809994 0.000000 16 H 2.701269 1.811084 3.058092 3.756370 2.543656 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 1.080151 1.206475 0.250980 2 6 0 1.438918 -0.000190 -0.309085 3 6 0 1.069790 -1.208364 0.255792 4 1 0 1.362243 2.128121 -0.223165 5 1 0 1.788502 -0.003972 -1.326727 6 1 0 1.359472 -2.131386 -0.211246 7 1 0 0.905184 -1.269786 1.314533 8 1 0 0.906111 1.273836 1.307529 9 6 0 -1.078045 1.207637 -0.250562 10 6 0 -1.440012 0.001399 0.308519 11 6 0 -1.070427 -1.207249 -0.255220 12 1 0 -1.360197 2.129729 0.222657 13 1 0 -1.796145 -0.001686 1.323851 14 1 0 -1.364082 -2.129939 0.210058 15 1 0 -0.903205 -1.268407 -1.313568 16 1 0 -0.900129 1.275238 -1.306463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5615665 3.6511173 2.3268104 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 227.5984093246 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) = -231.614850854 A.U. after 11 cycles Convg = 0.2838D-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 0.000361466 0.005154093 -0.007686113 2 6 0.000193938 0.000299332 0.000062675 3 6 0.001207372 0.007584088 -0.011423762 4 1 0.000117580 0.000180213 -0.000093933 5 1 -0.000086404 -0.000282110 0.000362792 6 1 0.000000938 0.000255812 -0.000017018 7 1 0.000061044 0.000152626 -0.000145233 8 1 0.000007317 0.000188508 -0.000196695 9 6 -0.000872522 -0.005024135 0.007868120 10 6 -0.000093594 -0.000211817 -0.000131511 11 6 -0.000730767 -0.007613121 0.011233656 12 1 -0.000006970 -0.000231754 0.000033022 13 1 0.000012076 0.000172026 -0.000197556 14 1 -0.000173198 -0.000290815 0.000128786 15 1 0.000012355 -0.000175857 0.000119905 16 1 -0.000010632 -0.000157088 0.000082864 ------------------------------------------------------------------- Cartesian Forces: Max 0.011423762 RMS 0.003381460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002879843 RMS 0.000510708 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 5 6 7 8 9 DE= -7.33D-05 DEPred=-2.85D-05 R= 2.57D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.4000D+00 3.2125D-01 Trust test= 2.57D+00 RLast= 1.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00782 0.01313 0.01826 0.01937 0.02492 Eigenvalues --- 0.02541 0.03309 0.03363 0.03835 0.03932 Eigenvalues --- 0.03952 0.04235 0.04652 0.04789 0.05447 Eigenvalues --- 0.05473 0.05839 0.06085 0.06357 0.06575 Eigenvalues --- 0.07193 0.07416 0.09391 0.09711 0.09794 Eigenvalues --- 0.10054 0.25831 0.26081 0.26182 0.26332 Eigenvalues --- 0.27583 0.27997 0.29193 0.29312 0.32094 Eigenvalues --- 0.32390 0.33229 0.36526 0.36540 0.39684 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.72212464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71059 -1.79112 1.49319 -0.95966 0.54700 Iteration 1 RMS(Cart)= 0.00130816 RMS(Int)= 0.00002504 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00002497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002497 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60373 0.00071 0.00021 0.00010 0.00032 2.60405 R2 2.02987 0.00046 0.00047 -0.00056 -0.00013 2.02974 R3 2.02750 0.00038 -0.00048 0.00012 -0.00039 2.02710 R4 4.18708 -0.00195 -0.00001 0.00000 -0.00001 4.18707 R5 5.28000 -0.00094 0.00172 -0.00026 0.00147 5.28147 R6 4.93088 -0.00118 0.00187 -0.00096 0.00095 4.93183 R7 4.76266 -0.00107 -0.00531 -0.00027 -0.00560 4.75706 R8 2.61509 0.00084 0.00032 0.00003 0.00038 2.61547 R9 2.03338 0.00000 0.00040 -0.00048 -0.00008 2.03330 R10 5.27683 -0.00094 0.00190 0.00021 0.00211 5.27894 R11 5.56417 -0.00048 0.00416 -0.00008 0.00411 5.56828 R12 5.26305 -0.00130 0.00284 0.00025 0.00308 5.26614 R13 5.37922 -0.00055 -0.00243 0.00072 -0.00171 5.37750 R14 5.37580 -0.00047 -0.00417 0.00017 -0.00401 5.37180 R15 2.03004 0.00070 0.00039 -0.00046 -0.00009 2.02994 R16 2.02809 0.00052 -0.00051 0.00015 -0.00039 2.02770 R17 5.26600 -0.00133 0.00203 0.00033 0.00235 5.26836 R18 4.15811 -0.00288 -0.00001 0.00000 -0.00002 4.15809 R19 4.91878 -0.00180 0.00172 -0.00165 0.00012 4.91890 R20 4.76541 -0.00156 -0.00592 -0.00053 -0.00648 4.75893 R21 4.92891 -0.00118 0.00204 -0.00115 0.00093 4.92984 R22 4.91342 -0.00177 0.00274 -0.00088 0.00189 4.91532 R23 5.38752 -0.00058 -0.00378 0.00045 -0.00334 5.38418 R24 4.76986 -0.00160 -0.00629 -0.00068 -0.00698 4.76287 R25 4.76904 -0.00107 -0.00678 -0.00083 -0.00764 4.76141 R26 5.38536 -0.00050 -0.00583 -0.00074 -0.00659 5.37877 R27 2.60385 0.00069 0.00035 -0.00007 0.00029 2.60414 R28 2.02985 0.00048 0.00039 -0.00046 -0.00010 2.02975 R29 2.02752 0.00034 -0.00050 0.00013 -0.00040 2.02711 R30 2.61522 0.00086 0.00017 0.00017 0.00036 2.61558 R31 2.03331 0.00000 0.00033 -0.00039 -0.00006 2.03325 R32 2.03009 0.00070 0.00053 -0.00062 -0.00013 2.02997 R33 2.02809 0.00053 -0.00042 0.00009 -0.00037 2.02772 A1 2.09858 -0.00020 0.00026 -0.00038 -0.00004 2.09853 A2 2.09152 -0.00004 -0.00003 0.00047 0.00049 2.09201 A3 2.15195 0.00035 0.00072 0.00008 0.00080 2.15275 A4 2.00800 -0.00003 0.00024 0.00032 0.00065 2.00865 A5 2.23448 0.00044 0.00094 -0.00049 0.00046 2.23494 A6 1.50798 0.00013 0.00041 -0.00006 0.00031 1.50829 A7 1.48084 0.00007 0.00148 -0.00079 0.00068 1.48152 A8 1.40683 0.00014 -0.00271 -0.00083 -0.00357 1.40326 A9 2.07073 0.00046 -0.00312 -0.00048 -0.00357 2.06716 A10 0.80829 0.00034 -0.00011 -0.00012 -0.00022 0.80807 A11 0.81726 0.00036 0.00007 0.00014 0.00022 0.81748 A12 0.72089 0.00032 0.00024 0.00015 0.00040 0.72129 A13 2.12847 -0.00023 -0.00026 0.00030 -0.00001 2.12846 A14 2.06247 0.00005 0.00042 -0.00015 0.00028 2.06275 A15 1.70832 -0.00001 -0.00109 -0.00005 -0.00114 1.70718 A16 1.89586 0.00002 -0.00076 0.00018 -0.00055 1.89531 A17 2.05968 0.00007 0.00032 0.00014 0.00047 2.06015 A18 1.69980 -0.00021 -0.00091 0.00014 -0.00078 1.69902 A19 1.89148 -0.00020 -0.00099 0.00015 -0.00082 1.89066 A20 1.89039 0.00016 0.00311 0.00095 0.00407 1.89446 A21 2.11301 0.00027 0.00345 0.00122 0.00469 2.11770 A22 1.88545 0.00019 0.00357 0.00130 0.00488 1.89033 A23 1.50276 0.00003 0.00366 0.00132 0.00495 1.50771 A24 1.50788 0.00005 0.00314 0.00094 0.00404 1.51192 A25 0.89558 0.00043 -0.00040 0.00005 -0.00035 0.89523 A26 0.99854 0.00041 -0.00009 0.00026 0.00019 0.99872 A27 0.75214 0.00029 -0.00023 0.00012 -0.00007 0.75206 A28 0.75153 0.00024 -0.00015 0.00008 -0.00005 0.75148 A29 1.00068 0.00043 -0.00011 0.00021 0.00011 1.00079 A30 0.92668 0.00034 0.00022 0.00046 0.00070 0.92738 A31 2.09527 -0.00030 -0.00007 -0.00040 -0.00041 2.09486 A32 2.08698 -0.00007 -0.00018 0.00037 0.00024 2.08722 A33 2.15479 0.00063 0.00116 0.00016 0.00133 2.15612 A34 2.00543 -0.00010 0.00028 0.00035 0.00071 2.00614 A35 2.24479 0.00058 0.00125 -0.00040 0.00086 2.24564 A36 1.51106 0.00017 0.00135 0.00025 0.00157 1.51262 A37 1.49067 0.00008 0.00124 -0.00098 0.00024 1.49091 A38 1.42392 0.00019 -0.00299 -0.00100 -0.00402 1.41991 A39 2.08584 0.00068 -0.00283 -0.00042 -0.00323 2.08261 A40 0.81189 0.00048 -0.00019 -0.00011 -0.00028 0.81161 A41 0.81955 0.00048 0.00011 0.00018 0.00031 0.81986 A42 0.72130 0.00048 0.00034 0.00017 0.00053 0.72183 A43 0.80869 0.00034 -0.00014 -0.00012 -0.00024 0.80844 A44 0.81703 0.00037 0.00016 0.00019 0.00036 0.81740 A45 2.23612 0.00044 0.00079 -0.00044 0.00036 2.23648 A46 0.72073 0.00032 0.00034 0.00015 0.00050 0.72123 A47 2.15371 0.00035 0.00058 -0.00010 0.00049 2.15420 A48 1.50894 0.00013 0.00034 0.00001 0.00031 1.50924 A49 1.40297 0.00016 -0.00186 -0.00047 -0.00235 1.40062 A50 1.48269 0.00006 0.00124 -0.00082 0.00041 1.48310 A51 2.06641 0.00048 -0.00210 -0.00011 -0.00219 2.06423 A52 2.09871 -0.00022 0.00020 -0.00046 -0.00021 2.09850 A53 2.09212 -0.00003 -0.00019 0.00033 0.00017 2.09230 A54 2.00759 -0.00004 0.00029 0.00045 0.00079 2.00838 A55 0.89501 0.00043 -0.00032 0.00010 -0.00022 0.89478 A56 0.99752 0.00043 0.00001 0.00029 0.00031 0.99782 A57 1.69855 -0.00019 -0.00062 0.00014 -0.00047 1.69808 A58 1.89569 0.00013 0.00220 0.00056 0.00277 1.89846 A59 0.75170 0.00029 -0.00017 0.00009 -0.00006 0.75165 A60 0.75076 0.00025 -0.00002 0.00020 0.00020 0.75096 A61 2.11946 0.00023 0.00244 0.00069 0.00313 2.12259 A62 0.99917 0.00043 0.00017 0.00037 0.00055 0.99972 A63 1.70699 -0.00001 -0.00099 0.00012 -0.00087 1.70612 A64 1.89095 0.00015 0.00278 0.00078 0.00357 1.89452 A65 0.92501 0.00035 0.00047 0.00058 0.00106 0.92607 A66 1.89380 0.00003 -0.00060 0.00035 -0.00022 1.89358 A67 1.50877 -0.00001 0.00279 0.00078 0.00354 1.51231 A68 1.88903 -0.00018 -0.00045 0.00029 -0.00015 1.88888 A69 1.51374 0.00001 0.00213 0.00049 0.00259 1.51632 A70 2.12835 -0.00023 -0.00024 0.00028 0.00000 2.12836 A71 2.06274 0.00006 0.00023 -0.00005 0.00018 2.06292 A72 2.06040 0.00005 0.00034 -0.00003 0.00033 2.06073 A73 0.81254 0.00047 -0.00036 -0.00014 -0.00048 0.81206 A74 0.81970 0.00049 0.00001 0.00014 0.00017 0.81987 A75 2.24838 0.00055 0.00053 -0.00082 -0.00029 2.24808 A76 0.72153 0.00047 0.00024 0.00015 0.00040 0.72193 A77 2.15688 0.00061 0.00065 0.00010 0.00076 2.15764 A78 1.51363 0.00015 0.00084 -0.00009 0.00072 1.51435 A79 1.42105 0.00022 -0.00273 -0.00088 -0.00364 1.41740 A80 1.49404 0.00005 0.00064 -0.00136 -0.00074 1.49330 A81 2.08280 0.00070 -0.00261 -0.00029 -0.00289 2.07991 A82 2.09519 -0.00029 0.00003 -0.00045 -0.00035 2.09484 A83 2.08643 -0.00012 0.00001 0.00054 0.00063 2.08705 A84 2.00507 -0.00007 0.00027 0.00038 0.00078 2.00585 D1 -3.11674 0.00016 -0.00029 0.00083 0.00053 -3.11621 D2 -0.25205 -0.00030 0.00164 0.00206 0.00371 -0.24835 D3 -2.26572 -0.00053 -0.00211 0.00059 -0.00154 -2.26727 D4 -1.92212 -0.00036 -0.00247 0.00043 -0.00203 -1.92415 D5 0.47745 0.00087 -0.00216 -0.00027 -0.00241 0.47504 D6 -2.94105 0.00041 -0.00023 0.00096 0.00077 -2.94028 D7 1.32847 0.00018 -0.00399 -0.00051 -0.00448 1.32399 D8 1.67207 0.00035 -0.00434 -0.00066 -0.00497 1.66711 D9 -1.24549 0.00046 0.00112 0.00047 0.00159 -1.24390 D10 1.61920 0.00001 0.00305 0.00170 0.00476 1.62396 D11 -0.39448 -0.00023 -0.00071 0.00023 -0.00048 -0.39496 D12 -0.05087 -0.00005 -0.00106 0.00008 -0.00097 -0.05184 D13 2.55821 -0.00016 0.00111 -0.00083 0.00028 2.55850 D14 3.01422 -0.00010 0.00106 -0.00096 0.00012 3.01435 D15 2.13974 0.00000 0.00207 -0.00045 0.00161 2.14135 D16 -1.99795 0.00002 0.00301 -0.00021 0.00278 -1.99517 D17 3.09915 -0.00004 -0.00097 0.00015 -0.00082 3.09833 D18 -2.72802 0.00003 -0.00102 0.00002 -0.00098 -2.72900 D19 2.68068 0.00013 -0.00001 0.00052 0.00051 2.68119 D20 -1.45701 0.00015 0.00093 0.00076 0.00167 -1.45534 D21 2.08497 -0.00014 -0.00134 -0.00006 -0.00140 2.08357 D22 2.54098 -0.00007 -0.00139 -0.00019 -0.00156 2.53942 D23 1.66649 0.00003 -0.00038 0.00031 -0.00007 1.66642 D24 -2.47120 0.00005 0.00056 0.00056 0.00109 -2.47010 D25 3.13279 0.00011 0.00043 -0.00097 -0.00053 3.13226 D26 -0.48737 -0.00103 0.00107 -0.00012 0.00092 -0.48645 D27 1.25767 -0.00038 -0.00242 -0.00111 -0.00353 1.25413 D28 0.26768 0.00057 -0.00153 -0.00215 -0.00368 0.26401 D29 2.93070 -0.00057 -0.00089 -0.00131 -0.00222 2.92848 D30 -1.60744 0.00008 -0.00437 -0.00230 -0.00668 -1.61412 D31 2.28061 0.00066 0.00174 -0.00087 0.00089 2.28149 D32 -1.33956 -0.00048 0.00238 -0.00003 0.00234 -1.33722 D33 0.40548 0.00017 -0.00110 -0.00102 -0.00212 0.40336 D34 1.94030 0.00055 0.00176 -0.00089 0.00087 1.94117 D35 -1.67986 -0.00059 0.00240 -0.00004 0.00232 -1.67754 D36 0.06518 0.00006 -0.00108 -0.00103 -0.00213 0.06305 D37 2.67974 0.00012 0.00020 0.00056 0.00076 2.68050 D38 1.66588 0.00002 -0.00028 0.00038 0.00009 1.66597 D39 2.13949 -0.00001 0.00213 -0.00051 0.00162 2.14111 D40 -1.46011 0.00016 0.00129 0.00113 0.00241 -1.45770 D41 -2.47397 0.00006 0.00081 0.00095 0.00174 -2.47223 D42 -2.00036 0.00003 0.00323 0.00006 0.00327 -1.99709 D43 3.09906 -0.00004 -0.00093 0.00016 -0.00077 3.09829 D44 2.08519 -0.00015 -0.00141 -0.00002 -0.00143 2.08376 D45 2.55880 -0.00017 0.00101 -0.00092 0.00010 2.55890 D46 -2.72793 0.00003 -0.00104 0.00000 -0.00101 -2.72894 D47 2.54139 -0.00007 -0.00152 -0.00018 -0.00168 2.53971 D48 3.01500 -0.00010 0.00090 -0.00107 -0.00015 3.01485 D49 2.42712 -0.00006 -0.00049 -0.00014 -0.00063 2.42649 D50 -2.43108 0.00006 0.00048 0.00060 0.00107 -2.43000 D51 3.13412 0.00002 0.00071 0.00049 0.00119 3.13532 D52 1.71976 -0.00012 -0.00146 -0.00099 -0.00244 1.71732 D53 -3.13843 -0.00001 -0.00049 -0.00025 -0.00074 -3.13918 D54 2.42677 -0.00005 -0.00026 -0.00036 -0.00062 2.42615 D55 -3.13667 -0.00002 -0.00075 -0.00037 -0.00112 -3.13778 D56 -1.71168 0.00009 0.00022 0.00036 0.00059 -1.71109 D57 -2.42966 0.00005 0.00045 0.00026 0.00070 -2.42896 D58 -2.67409 -0.00011 -0.00048 -0.00072 -0.00120 -2.67529 D59 -1.66245 0.00008 0.00004 -0.00051 -0.00045 -1.66290 D60 -2.14475 0.00013 -0.00048 0.00120 0.00071 -2.14404 D61 1.46041 -0.00023 -0.00181 -0.00103 -0.00281 1.45760 D62 2.47206 -0.00004 -0.00129 -0.00081 -0.00207 2.46999 D63 1.98975 0.00001 -0.00181 0.00090 -0.00090 1.98885 D64 -3.08860 -0.00007 -0.00053 -0.00077 -0.00130 -3.08990 D65 -2.07695 0.00012 -0.00001 -0.00056 -0.00056 -2.07750 D66 -2.55926 0.00016 -0.00053 0.00115 0.00061 -2.55865 D67 2.73989 -0.00007 -0.00054 -0.00069 -0.00124 2.73865 D68 -2.53165 0.00012 -0.00001 -0.00048 -0.00050 -2.53214 D69 -3.01395 0.00016 -0.00053 0.00123 0.00067 -3.01329 D70 0.95357 -0.00033 -0.00010 0.00025 0.00018 0.95375 D71 -2.55825 0.00017 -0.00068 0.00098 0.00030 -2.55795 D72 -3.01293 0.00016 -0.00067 0.00107 0.00038 -3.01255 D73 -2.14460 0.00013 -0.00053 0.00113 0.00060 -2.14400 D74 1.98817 0.00002 -0.00140 0.00083 -0.00055 1.98762 D75 -3.08819 -0.00007 -0.00063 -0.00084 -0.00148 -3.08967 D76 2.74031 -0.00008 -0.00063 -0.00075 -0.00140 2.73891 D77 -2.67454 -0.00011 -0.00048 -0.00069 -0.00118 -2.67572 D78 1.45823 -0.00022 -0.00135 -0.00099 -0.00233 1.45590 D79 -2.07646 0.00013 -0.00009 -0.00063 -0.00072 -2.07719 D80 -2.53115 0.00012 -0.00009 -0.00054 -0.00064 -2.53179 D81 -1.66282 0.00009 0.00006 -0.00048 -0.00042 -1.66324 D82 2.46995 -0.00002 -0.00081 -0.00078 -0.00157 2.46838 D83 2.02586 0.00015 0.00006 -0.00101 -0.00098 2.02489 D84 0.93684 -0.00045 0.00112 0.00081 0.00195 0.93879 D85 2.01584 0.00011 0.00129 -0.00041 0.00086 2.01670 D86 -0.39331 -0.00024 -0.00089 0.00011 -0.00078 -0.39409 D87 -0.04998 -0.00007 -0.00118 0.00000 -0.00117 -0.05114 D88 -1.24220 0.00044 0.00053 0.00026 0.00080 -1.24140 D89 1.62622 -0.00005 0.00190 0.00112 0.00303 1.62925 D90 -2.26749 -0.00053 -0.00201 0.00057 -0.00145 -2.26894 D91 -1.92416 -0.00037 -0.00230 0.00046 -0.00184 -1.92600 D92 -3.11639 0.00015 -0.00058 0.00072 0.00013 -3.11626 D93 -0.24796 -0.00034 0.00078 0.00157 0.00236 -0.24560 D94 1.32598 0.00019 -0.00321 -0.00035 -0.00355 1.32243 D95 1.66931 0.00036 -0.00350 -0.00047 -0.00394 1.66537 D96 0.47709 0.00087 -0.00179 -0.00020 -0.00197 0.47511 D97 -2.93768 0.00039 -0.00042 0.00065 0.00026 -2.93742 D98 0.40410 0.00016 -0.00091 -0.00087 -0.00178 0.40233 D99 2.28461 0.00063 0.00088 -0.00132 -0.00042 2.28419 D100 -1.33797 -0.00048 0.00242 -0.00013 0.00226 -1.33571 D101 0.06387 0.00004 -0.00089 -0.00088 -0.00178 0.06209 D102 1.94437 0.00051 0.00090 -0.00132 -0.00043 1.94394 D103 -1.67821 -0.00060 0.00244 -0.00014 0.00226 -1.67595 D104 1.25412 -0.00038 -0.00194 -0.00077 -0.00271 1.25141 D105 3.13462 0.00009 -0.00015 -0.00122 -0.00136 3.13327 D106 -0.48795 -0.00102 0.00139 -0.00004 0.00132 -0.48663 D107 -1.61465 0.00011 -0.00330 -0.00162 -0.00493 -1.61957 D108 0.26585 0.00057 -0.00151 -0.00207 -0.00357 0.26228 D109 2.92646 -0.00053 0.00003 -0.00089 -0.00089 2.92557 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.008958 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-4.896664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990953 0.648876 0.049527 2 6 0 0.342312 0.601050 0.394513 3 6 0 1.256232 -0.156737 -0.316887 4 1 0 -1.672121 1.264560 0.606856 5 1 0 0.721269 1.353038 1.064310 6 1 0 2.290216 -0.164727 -0.025821 7 1 0 0.925591 -1.035411 -0.836468 8 1 0 -1.440837 -0.180766 -0.460354 9 6 0 -0.844108 1.874108 -1.790741 10 6 0 0.069221 1.118410 -2.493435 11 6 0 1.406087 1.068520 -2.138401 12 1 0 -1.879545 1.874544 -2.076329 13 1 0 -0.303810 0.367853 -3.168108 14 1 0 2.090087 0.462967 -2.703538 15 1 0 1.852007 1.904682 -1.635044 16 1 0 -0.518914 2.747043 -1.258836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378005 0.000000 3 C 2.415184 1.384045 0.000000 4 H 1.074092 2.131496 3.383584 0.000000 5 H 2.111241 1.075976 2.115021 2.438322 0.000000 6 H 3.381375 2.134812 1.074200 4.259490 2.439998 7 H 2.700916 2.129209 1.073013 3.757813 3.059313 8 H 1.072697 2.126418 2.700989 1.811463 3.058081 9 C 2.215704 2.793494 3.272309 2.608760 3.297460 10 C 2.794831 2.946605 2.787894 3.558853 3.624606 11 C 3.272450 2.786719 2.200369 4.129193 3.287444 12 H 2.609812 3.558581 4.129750 2.759454 4.110939 13 H 3.302168 3.628240 3.292171 4.114209 4.464834 14 H 4.136029 3.559734 2.602969 5.074985 4.106406 15 H 3.535144 2.845652 2.518318 4.225559 2.978152 16 H 2.517328 2.842633 3.531338 2.647348 2.979650 6 7 8 9 10 6 H 0.000000 7 H 1.810370 0.000000 8 H 3.756306 2.543985 0.000000 9 C 4.134705 3.536633 2.519628 0.000000 10 C 3.559266 2.849184 2.846322 1.378053 0.000000 11 C 2.601073 2.520403 3.532921 2.415206 1.384105 12 H 5.074457 4.227751 2.651064 1.074099 2.131527 13 H 4.109329 2.986155 2.987598 2.111366 1.075952 14 H 2.757575 2.662168 4.232457 3.381423 2.134865 15 H 2.657833 3.184354 4.070849 2.700780 2.129174 16 H 4.229650 4.070866 3.171685 1.072703 2.126637 11 12 13 14 15 11 C 0.000000 12 H 3.383623 0.000000 13 H 2.115414 2.438245 0.000000 14 H 1.074212 4.259568 2.440414 0.000000 15 H 1.073024 3.757675 3.059359 1.810222 0.000000 16 H 2.701241 1.811317 3.058126 3.756469 2.544085 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 1.079600 1.206783 0.251873 2 6 0 1.440427 0.000325 -0.307737 3 6 0 1.069969 -1.208379 0.255625 4 1 0 1.362372 2.128638 -0.221304 5 1 0 1.795828 -0.002816 -1.323318 6 1 0 1.361075 -2.130841 -0.211523 7 1 0 0.901440 -1.270341 1.313507 8 1 0 0.900218 1.273637 1.307351 9 6 0 -1.078154 1.207473 -0.251556 10 6 0 -1.441277 0.001299 0.307296 11 6 0 -1.070285 -1.207717 -0.255190 12 1 0 -1.361427 2.129575 0.220856 13 1 0 -1.801642 -0.001318 1.321102 14 1 0 -1.363975 -2.129980 0.210758 15 1 0 -0.899421 -1.269667 -1.312710 16 1 0 -0.896147 1.274409 -1.306584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620905 3.6491057 2.3254393 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 227.5759541837 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) = -231.614861105 A.U. after 10 cycles Convg = 0.6274D-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 0.000582856 0.005181900 -0.007833259 2 6 0.000041310 0.000053973 -0.000086283 3 6 0.000986594 0.007691052 -0.011456877 4 1 0.000059191 0.000156458 -0.000058523 5 1 -0.000058704 -0.000181699 0.000253145 6 1 0.000041657 0.000198783 -0.000047648 7 1 0.000044164 -0.000040294 -0.000030533 8 1 -0.000054208 -0.000007518 -0.000035738 9 6 -0.000665200 -0.005157258 0.007868618 10 6 0.000015933 0.000022717 0.000052054 11 6 -0.000928560 -0.007649126 0.011399800 12 1 -0.000040972 -0.000176361 0.000050198 13 1 0.000010598 0.000097935 -0.000128526 14 1 -0.000091682 -0.000242593 0.000098872 15 1 0.000060576 0.000009168 -0.000027710 16 1 -0.000003553 0.000042865 -0.000017591 ------------------------------------------------------------------- Cartesian Forces: Max 0.011456877 RMS 0.003411269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002883291 RMS 0.000509808 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 5 6 7 8 9 10 DE= -1.03D-05 DEPred=-4.90D-06 R= 2.09D+00 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 2.4000D+00 9.3680D-02 Trust test= 2.09D+00 RLast= 3.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00744 0.01386 0.01598 0.01825 0.02066 Eigenvalues --- 0.02491 0.02644 0.03347 0.03831 0.03931 Eigenvalues --- 0.03949 0.04232 0.04647 0.04781 0.05439 Eigenvalues --- 0.05478 0.05791 0.06052 0.06343 0.06581 Eigenvalues --- 0.06893 0.07224 0.09387 0.09636 0.09784 Eigenvalues --- 0.10052 0.25853 0.26085 0.26265 0.26370 Eigenvalues --- 0.27579 0.28005 0.29187 0.29345 0.32086 Eigenvalues --- 0.32381 0.33231 0.36526 0.36545 0.39180 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.63176639D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20658 -1.51004 0.43084 -0.13429 0.00690 Iteration 1 RMS(Cart)= 0.00115263 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60405 0.00061 0.00046 -0.00030 0.00016 2.60421 R2 2.02974 0.00049 -0.00032 0.00036 0.00004 2.02978 R3 2.02710 0.00039 -0.00023 0.00011 -0.00012 2.02698 R4 4.18707 -0.00195 0.00000 0.00000 -0.00001 4.18707 R5 5.28147 -0.00102 0.00065 0.00025 0.00091 5.28237 R6 4.93183 -0.00116 -0.00104 -0.00005 -0.00109 4.93074 R7 4.75706 -0.00099 -0.00230 0.00054 -0.00177 4.75529 R8 2.61547 0.00076 0.00038 -0.00021 0.00017 2.61564 R9 2.03330 0.00001 -0.00007 0.00009 0.00002 2.03332 R10 5.27894 -0.00102 0.00139 0.00033 0.00172 5.28066 R11 5.56828 -0.00058 0.00177 0.00067 0.00244 5.57072 R12 5.26614 -0.00137 0.00162 0.00078 0.00240 5.26853 R13 5.37750 -0.00053 0.00055 0.00212 0.00266 5.38017 R14 5.37180 -0.00045 -0.00092 0.00143 0.00051 5.37231 R15 2.02994 0.00074 -0.00028 0.00032 0.00004 2.02998 R16 2.02770 0.00054 -0.00021 0.00009 -0.00013 2.02757 R17 5.26836 -0.00141 0.00155 0.00039 0.00193 5.27029 R18 4.15809 -0.00288 -0.00002 0.00000 -0.00002 4.15807 R19 4.91890 -0.00177 -0.00220 -0.00009 -0.00229 4.91661 R20 4.75893 -0.00148 -0.00282 0.00035 -0.00247 4.75646 R21 4.92984 -0.00115 -0.00143 0.00025 -0.00118 4.92866 R22 4.91532 -0.00176 -0.00069 0.00011 -0.00058 4.91474 R23 5.38418 -0.00055 -0.00039 0.00157 0.00118 5.38536 R24 4.76287 -0.00153 -0.00311 0.00001 -0.00310 4.75977 R25 4.76141 -0.00098 -0.00356 0.00014 -0.00341 4.75799 R26 5.37877 -0.00047 -0.00257 0.00083 -0.00175 5.37702 R27 2.60414 0.00060 0.00040 -0.00023 0.00017 2.60431 R28 2.02975 0.00050 -0.00027 0.00031 0.00004 2.02979 R29 2.02711 0.00036 -0.00024 0.00011 -0.00014 2.02698 R30 2.61558 0.00077 0.00042 -0.00029 0.00014 2.61571 R31 2.03325 0.00001 -0.00005 0.00007 0.00002 2.03328 R32 2.02997 0.00073 -0.00032 0.00035 0.00003 2.03000 R33 2.02772 0.00054 -0.00019 0.00007 -0.00013 2.02759 A1 2.09853 -0.00020 -0.00064 -0.00014 -0.00077 2.09777 A2 2.09201 -0.00004 0.00045 0.00024 0.00069 2.09271 A3 2.15275 0.00035 0.00060 0.00033 0.00092 2.15367 A4 2.00865 -0.00006 0.00109 -0.00025 0.00083 2.00949 A5 2.23494 0.00044 -0.00076 -0.00007 -0.00082 2.23412 A6 1.50829 0.00013 -0.00011 0.00009 -0.00002 1.50827 A7 1.48152 0.00007 -0.00102 -0.00019 -0.00121 1.48031 A8 1.40326 0.00018 -0.00225 -0.00018 -0.00243 1.40083 A9 2.06716 0.00050 -0.00173 -0.00004 -0.00177 2.06539 A10 0.80807 0.00033 -0.00014 -0.00003 -0.00017 0.80789 A11 0.81748 0.00036 0.00010 0.00000 0.00010 0.81758 A12 0.72129 0.00031 0.00049 -0.00005 0.00044 0.72173 A13 2.12846 -0.00023 0.00049 0.00025 0.00074 2.12920 A14 2.06275 0.00004 -0.00025 -0.00008 -0.00033 2.06243 A15 1.70718 -0.00001 -0.00045 -0.00024 -0.00069 1.70649 A16 1.89531 0.00002 -0.00012 -0.00021 -0.00032 1.89499 A17 2.06015 0.00007 0.00018 -0.00009 0.00009 2.06024 A18 1.69902 -0.00020 -0.00010 -0.00016 -0.00027 1.69876 A19 1.89066 -0.00019 -0.00027 -0.00022 -0.00049 1.89017 A20 1.89446 0.00013 0.00208 0.00072 0.00280 1.89727 A21 2.11770 0.00023 0.00251 0.00077 0.00328 2.12098 A22 1.89033 0.00015 0.00275 0.00094 0.00370 1.89403 A23 1.50771 -0.00001 0.00286 0.00105 0.00390 1.51161 A24 1.51192 0.00001 0.00214 0.00077 0.00291 1.51483 A25 0.89523 0.00041 0.00000 -0.00012 -0.00012 0.89511 A26 0.99872 0.00039 0.00036 -0.00007 0.00029 0.99901 A27 0.75206 0.00028 0.00001 -0.00020 -0.00019 0.75187 A28 0.75148 0.00024 -0.00006 -0.00009 -0.00015 0.75133 A29 1.00079 0.00042 0.00019 0.00003 0.00022 1.00101 A30 0.92738 0.00032 0.00067 0.00015 0.00082 0.92819 A31 2.09486 -0.00029 -0.00075 -0.00015 -0.00089 2.09397 A32 2.08722 -0.00005 0.00004 0.00036 0.00040 2.08762 A33 2.15612 0.00062 0.00086 0.00053 0.00139 2.15751 A34 2.00614 -0.00014 0.00130 -0.00040 0.00090 2.00704 A35 2.24564 0.00056 -0.00048 -0.00019 -0.00067 2.24498 A36 1.51262 0.00015 0.00070 0.00021 0.00092 1.51354 A37 1.49091 0.00008 -0.00134 -0.00041 -0.00175 1.48916 A38 1.41991 0.00022 -0.00250 -0.00051 -0.00301 1.41690 A39 2.08261 0.00071 -0.00150 -0.00013 -0.00163 2.08098 A40 0.81161 0.00048 -0.00019 -0.00004 -0.00022 0.81139 A41 0.81986 0.00047 0.00021 -0.00008 0.00014 0.82000 A42 0.72183 0.00047 0.00057 0.00001 0.00058 0.72241 A43 0.80844 0.00034 -0.00016 -0.00008 -0.00024 0.80820 A44 0.81740 0.00036 0.00023 -0.00002 0.00021 0.81760 A45 2.23648 0.00043 -0.00064 -0.00026 -0.00090 2.23558 A46 0.72123 0.00032 0.00052 0.00000 0.00052 0.72175 A47 2.15420 0.00035 0.00029 0.00025 0.00054 2.15474 A48 1.50924 0.00013 0.00007 -0.00005 0.00002 1.50927 A49 1.40062 0.00018 -0.00143 0.00000 -0.00143 1.39919 A50 1.48310 0.00007 -0.00109 -0.00032 -0.00141 1.48169 A51 2.06423 0.00051 -0.00088 0.00023 -0.00065 2.06358 A52 2.09850 -0.00021 -0.00072 -0.00009 -0.00081 2.09769 A53 2.09230 -0.00001 -0.00003 0.00034 0.00031 2.09261 A54 2.00838 -0.00008 0.00143 -0.00040 0.00103 2.00941 A55 0.89478 0.00041 0.00009 -0.00009 0.00000 0.89478 A56 0.99782 0.00042 0.00033 0.00007 0.00040 0.99822 A57 1.69808 -0.00019 -0.00005 -0.00002 -0.00007 1.69801 A58 1.89846 0.00011 0.00128 0.00035 0.00164 1.90009 A59 0.75165 0.00029 -0.00008 -0.00009 -0.00017 0.75148 A60 0.75096 0.00024 0.00016 -0.00009 0.00008 0.75104 A61 2.12259 0.00020 0.00142 0.00033 0.00175 2.12434 A62 0.99972 0.00041 0.00057 0.00006 0.00063 1.00035 A63 1.70612 -0.00001 -0.00017 -0.00019 -0.00036 1.70576 A64 1.89452 0.00012 0.00173 0.00055 0.00228 1.89680 A65 0.92607 0.00033 0.00089 0.00027 0.00116 0.92723 A66 1.89358 0.00004 0.00010 -0.00004 0.00006 1.89364 A67 1.51231 -0.00004 0.00179 0.00061 0.00240 1.51470 A68 1.88888 -0.00018 0.00012 -0.00006 0.00006 1.88894 A69 1.51632 -0.00001 0.00123 0.00038 0.00161 1.51793 A70 2.12836 -0.00022 0.00046 0.00030 0.00076 2.12912 A71 2.06292 0.00006 -0.00011 -0.00009 -0.00020 2.06272 A72 2.06073 0.00005 -0.00011 -0.00019 -0.00029 2.06043 A73 0.81206 0.00047 -0.00027 -0.00011 -0.00038 0.81168 A74 0.81987 0.00049 0.00006 -0.00002 0.00005 0.81992 A75 2.24808 0.00055 -0.00139 -0.00035 -0.00174 2.24634 A76 0.72193 0.00046 0.00049 -0.00003 0.00047 0.72240 A77 2.15764 0.00060 0.00063 0.00033 0.00096 2.15859 A78 1.51435 0.00015 -0.00002 0.00011 0.00010 1.51444 A79 1.41740 0.00027 -0.00233 -0.00024 -0.00257 1.41484 A80 1.49330 0.00006 -0.00210 -0.00062 -0.00271 1.49059 A81 2.07991 0.00074 -0.00131 0.00012 -0.00119 2.07871 A82 2.09484 -0.00027 -0.00085 -0.00005 -0.00090 2.09395 A83 2.08705 -0.00012 0.00063 0.00014 0.00077 2.08783 A84 2.00585 -0.00009 0.00117 -0.00023 0.00094 2.00679 D1 -3.11621 0.00014 0.00181 0.00048 0.00229 -3.11392 D2 -0.24835 -0.00033 0.00357 0.00083 0.00440 -0.24394 D3 -2.26727 -0.00053 0.00066 -0.00013 0.00053 -2.26674 D4 -1.92415 -0.00035 0.00031 -0.00028 0.00003 -1.92412 D5 0.47504 0.00090 -0.00076 0.00091 0.00015 0.47519 D6 -2.94028 0.00043 0.00100 0.00126 0.00226 -2.93801 D7 1.32399 0.00023 -0.00192 0.00031 -0.00161 1.32238 D8 1.66711 0.00041 -0.00226 0.00015 -0.00211 1.66499 D9 -1.24390 0.00044 0.00159 0.00075 0.00235 -1.24156 D10 1.62396 -0.00003 0.00335 0.00110 0.00446 1.62842 D11 -0.39496 -0.00022 0.00044 0.00015 0.00059 -0.39437 D12 -0.05184 -0.00004 0.00009 -0.00001 0.00008 -0.05176 D13 2.55850 -0.00015 -0.00135 -0.00031 -0.00166 2.55684 D14 3.01435 -0.00008 -0.00158 -0.00045 -0.00203 3.01231 D15 2.14135 0.00001 -0.00038 0.00020 -0.00019 2.14116 D16 -1.99517 0.00001 -0.00005 0.00011 0.00006 -1.99511 D17 3.09833 -0.00003 0.00023 0.00010 0.00033 3.09866 D18 -2.72900 0.00005 -0.00001 -0.00004 -0.00004 -2.72904 D19 2.68119 0.00013 0.00119 0.00061 0.00180 2.68299 D20 -1.45534 0.00013 0.00153 0.00052 0.00205 -1.45329 D21 2.08357 -0.00012 -0.00051 0.00015 -0.00036 2.08321 D22 2.53942 -0.00005 -0.00075 0.00002 -0.00073 2.53869 D23 1.66642 0.00004 0.00045 0.00066 0.00111 1.66753 D24 -2.47010 0.00004 0.00079 0.00057 0.00136 -2.46874 D25 3.13226 0.00013 -0.00188 -0.00069 -0.00257 3.12969 D26 -0.48645 -0.00105 -0.00013 -0.00123 -0.00137 -0.48782 D27 1.25413 -0.00035 -0.00296 -0.00129 -0.00426 1.24988 D28 0.26401 0.00060 -0.00357 -0.00104 -0.00461 0.25939 D29 2.92848 -0.00058 -0.00183 -0.00158 -0.00341 2.92507 D30 -1.61412 0.00012 -0.00466 -0.00164 -0.00630 -1.62042 D31 2.28149 0.00065 -0.00107 -0.00031 -0.00139 2.28011 D32 -1.33722 -0.00053 0.00068 -0.00086 -0.00018 -1.33740 D33 0.40336 0.00017 -0.00216 -0.00092 -0.00308 0.40029 D34 1.94117 0.00053 -0.00110 -0.00027 -0.00137 1.93980 D35 -1.67754 -0.00064 0.00065 -0.00082 -0.00017 -1.67771 D36 0.06305 0.00005 -0.00219 -0.00087 -0.00306 0.05998 D37 2.68050 0.00013 0.00140 0.00065 0.00205 2.68255 D38 1.66597 0.00002 0.00067 0.00061 0.00127 1.66724 D39 2.14111 0.00000 -0.00036 0.00024 -0.00012 2.14099 D40 -1.45770 0.00015 0.00232 0.00075 0.00306 -1.45464 D41 -2.47223 0.00005 0.00159 0.00070 0.00229 -2.46995 D42 -1.99709 0.00002 0.00056 0.00033 0.00089 -1.99620 D43 3.09829 -0.00003 0.00032 0.00009 0.00041 3.09870 D44 2.08376 -0.00014 -0.00041 0.00004 -0.00037 2.08339 D45 2.55890 -0.00016 -0.00144 -0.00032 -0.00177 2.55713 D46 -2.72894 0.00005 0.00000 -0.00003 -0.00003 -2.72898 D47 2.53971 -0.00006 -0.00073 -0.00008 -0.00081 2.53890 D48 3.01485 -0.00008 -0.00177 -0.00044 -0.00221 3.01265 D49 2.42649 -0.00005 -0.00033 -0.00035 -0.00068 2.42581 D50 -2.43000 0.00004 0.00114 0.00028 0.00143 -2.42858 D51 3.13532 0.00002 0.00088 0.00026 0.00114 3.13645 D52 1.71732 -0.00009 -0.00194 -0.00086 -0.00280 1.71452 D53 -3.13918 -0.00001 -0.00047 -0.00022 -0.00069 -3.13987 D54 2.42615 -0.00003 -0.00073 -0.00025 -0.00098 2.42516 D55 -3.13778 -0.00002 -0.00073 -0.00034 -0.00106 -3.13884 D56 -1.71109 0.00006 0.00074 0.00030 0.00104 -1.71005 D57 -2.42896 0.00004 0.00048 0.00028 0.00075 -2.42820 D58 -2.67529 -0.00011 -0.00168 -0.00080 -0.00247 -2.67776 D59 -1.66290 0.00007 -0.00085 -0.00077 -0.00162 -1.66451 D60 -2.14404 0.00012 0.00191 0.00037 0.00228 -2.14176 D61 1.45760 -0.00021 -0.00222 -0.00096 -0.00318 1.45442 D62 2.46999 -0.00003 -0.00139 -0.00093 -0.00233 2.46766 D63 1.98885 0.00001 0.00137 0.00021 0.00158 1.99042 D64 -3.08990 -0.00008 -0.00160 -0.00076 -0.00236 -3.09226 D65 -2.07750 0.00011 -0.00078 -0.00074 -0.00151 -2.07902 D66 -2.55865 0.00015 0.00198 0.00041 0.00239 -2.55626 D67 2.73865 -0.00009 -0.00144 -0.00066 -0.00210 2.73654 D68 -2.53214 0.00009 -0.00061 -0.00064 -0.00125 -2.53340 D69 -3.01329 0.00014 0.00215 0.00051 0.00265 -3.01064 D70 0.95375 -0.00032 0.00020 0.00029 0.00050 0.95425 D71 -2.55795 0.00016 0.00164 0.00044 0.00208 -2.55587 D72 -3.01255 0.00013 0.00185 0.00051 0.00236 -3.01019 D73 -2.14400 0.00013 0.00172 0.00043 0.00215 -2.14185 D74 1.98762 0.00002 0.00126 0.00041 0.00168 1.98930 D75 -3.08967 -0.00008 -0.00178 -0.00076 -0.00254 -3.09221 D76 2.73891 -0.00010 -0.00157 -0.00069 -0.00226 2.73665 D77 -2.67572 -0.00011 -0.00170 -0.00077 -0.00247 -2.67819 D78 1.45590 -0.00021 -0.00215 -0.00079 -0.00295 1.45296 D79 -2.07719 0.00012 -0.00097 -0.00069 -0.00166 -2.07884 D80 -2.53179 0.00010 -0.00075 -0.00062 -0.00137 -2.53317 D81 -1.66324 0.00009 -0.00088 -0.00071 -0.00159 -1.66482 D82 2.46838 -0.00001 -0.00134 -0.00072 -0.00206 2.46632 D83 2.02489 0.00015 -0.00145 -0.00078 -0.00223 2.02266 D84 0.93879 -0.00044 0.00132 0.00087 0.00219 0.94098 D85 2.01670 0.00009 -0.00021 -0.00034 -0.00055 2.01615 D86 -0.39409 -0.00023 0.00027 0.00012 0.00039 -0.39370 D87 -0.05114 -0.00006 0.00003 -0.00005 -0.00002 -0.05116 D88 -1.24140 0.00042 0.00118 0.00055 0.00174 -1.23967 D89 1.62925 -0.00007 0.00220 0.00062 0.00282 1.63207 D90 -2.26894 -0.00052 0.00056 0.00007 0.00063 -2.26832 D91 -1.92600 -0.00035 0.00032 -0.00010 0.00022 -1.92578 D92 -3.11626 0.00013 0.00147 0.00050 0.00197 -3.11429 D93 -0.24560 -0.00036 0.00249 0.00057 0.00305 -0.24255 D94 1.32243 0.00024 -0.00151 0.00054 -0.00098 1.32145 D95 1.66537 0.00041 -0.00175 0.00037 -0.00138 1.66399 D96 0.47511 0.00090 -0.00060 0.00097 0.00037 0.47548 D97 -2.93742 0.00041 0.00042 0.00104 0.00145 -2.93596 D98 0.40233 0.00016 -0.00181 -0.00091 -0.00272 0.39961 D99 2.28419 0.00063 -0.00206 -0.00052 -0.00258 2.28160 D100 -1.33571 -0.00053 0.00050 -0.00091 -0.00042 -1.33613 D101 0.06209 0.00003 -0.00177 -0.00090 -0.00268 0.05941 D102 1.94394 0.00050 -0.00203 -0.00051 -0.00255 1.94140 D103 -1.67595 -0.00066 0.00053 -0.00091 -0.00038 -1.67633 D104 1.25141 -0.00036 -0.00226 -0.00116 -0.00343 1.24798 D105 3.13327 0.00011 -0.00251 -0.00078 -0.00329 3.12997 D106 -0.48663 -0.00105 0.00004 -0.00117 -0.00113 -0.48776 D107 -1.61957 0.00013 -0.00328 -0.00124 -0.00452 -1.62409 D108 0.26228 0.00060 -0.00353 -0.00086 -0.00439 0.25789 D109 2.92557 -0.00056 -0.00097 -0.00125 -0.00222 2.92335 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007009 0.001800 NO RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-2.750069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991054 0.649069 0.049566 2 6 0 0.342114 0.600537 0.395169 3 6 0 1.257134 -0.155863 -0.316473 4 1 0 -1.671447 1.265744 0.606783 5 1 0 0.720032 1.350334 1.068020 6 1 0 2.291044 -0.161484 -0.025015 7 1 0 0.928017 -1.034556 -0.836850 8 1 0 -1.441408 -0.179311 -0.461810 9 6 0 -0.844505 1.874215 -1.790780 10 6 0 0.069004 1.118970 -2.493905 11 6 0 1.405969 1.067761 -2.139154 12 1 0 -1.879971 1.873205 -2.076330 13 1 0 -0.304138 0.369916 -3.170204 14 1 0 2.088166 0.459737 -2.703850 15 1 0 1.853505 1.903006 -1.635850 16 1 0 -0.519728 2.746727 -1.258072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378090 0.000000 3 C 2.415833 1.384138 0.000000 4 H 1.074111 2.131128 3.383778 0.000000 5 H 2.111122 1.075986 2.115167 2.437019 0.000000 6 H 3.381527 2.134375 1.074220 4.258812 2.438934 7 H 2.702436 2.129480 1.072946 3.759344 3.059328 8 H 1.072632 2.126858 2.702555 1.811904 3.058107 9 C 2.215701 2.794403 3.272870 2.608137 3.300751 10 C 2.795312 2.947899 2.788917 3.558789 3.628316 11 C 3.272844 2.787987 2.200357 4.129147 3.291856 12 H 2.609237 3.558883 4.129848 2.758911 4.113435 13 H 3.304042 3.630800 3.295116 4.115540 4.469081 14 H 4.135062 3.559837 2.601758 5.073917 4.109983 15 H 3.536170 2.847062 2.517013 4.226203 2.983474 16 H 2.516393 2.842905 3.531129 2.645270 2.982888 6 7 8 9 10 6 H 0.000000 7 H 1.810849 0.000000 8 H 3.757966 2.546816 0.000000 9 C 4.134448 3.537338 2.517821 0.000000 10 C 3.559837 2.849808 2.845397 1.378143 0.000000 11 C 2.600766 2.518763 3.532170 2.415857 1.384177 12 H 5.073975 4.228024 2.647987 1.074119 2.131137 13 H 4.112125 2.989195 2.988382 2.111332 1.075963 14 H 2.757396 2.657922 4.230014 3.381568 2.134404 15 H 2.654873 3.181854 4.070732 2.702607 2.129651 16 H 4.228304 4.070810 3.169421 1.072630 2.126848 11 12 13 14 15 11 C 0.000000 12 H 3.383798 0.000000 13 H 2.115306 2.437148 0.000000 14 H 1.074229 4.258849 2.438991 0.000000 15 H 1.072957 3.759489 3.059416 1.810722 0.000000 16 H 2.702506 1.811864 3.058097 3.757886 2.546922 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 1.078850 1.207444 0.252450 2 6 0 1.441456 0.001097 -0.306457 3 6 0 1.070500 -1.208373 0.255159 4 1 0 1.361038 2.129018 -0.221665 5 1 0 1.801151 -0.001203 -1.320538 6 1 0 1.361857 -2.129787 -0.213944 7 1 0 0.900595 -1.271940 1.312658 8 1 0 0.896881 1.274868 1.307381 9 6 0 -1.078617 1.207320 -0.252192 10 6 0 -1.442091 0.000903 0.306130 11 6 0 -1.069927 -1.208519 -0.254885 12 1 0 -1.362084 2.128846 0.221272 13 1 0 -1.805185 -0.001506 1.318974 14 1 0 -1.362200 -2.129995 0.213545 15 1 0 -0.898025 -1.272224 -1.312064 16 1 0 -0.895054 1.274691 -1.306848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613965 3.6478630 2.3241227 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 227.5505182279 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) = -231.614866589 A.U. after 9 cycles Convg = 0.3157D-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 0.000714346 0.005249039 -0.007894313 2 6 -0.000023281 -0.000009521 -0.000109402 3 6 0.000856604 0.007790342 -0.011436366 4 1 -0.000012857 0.000024062 -0.000032609 5 1 -0.000019333 -0.000083688 0.000110097 6 1 0.000024386 0.000052537 -0.000055415 7 1 0.000063703 -0.000088099 -0.000002148 8 1 -0.000072841 -0.000055749 0.000031255 9 6 -0.000531652 -0.005292631 0.007828828 10 6 0.000042066 0.000069780 0.000114869 11 6 -0.001042825 -0.007715411 0.011469751 12 1 -0.000021932 -0.000031619 0.000060944 13 1 -0.000008282 0.000023952 -0.000033213 14 1 -0.000007987 -0.000084540 0.000063930 15 1 0.000075043 0.000051500 -0.000076604 16 1 -0.000035158 0.000100047 -0.000039605 ------------------------------------------------------------------- Cartesian Forces: Max 0.011469751 RMS 0.003429281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002879370 RMS 0.000508684 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 5 6 7 8 9 10 11 DE= -5.48D-06 DEPred=-2.75D-06 R= 1.99D+00 SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.4000D+00 8.0136D-02 Trust test= 1.99D+00 RLast= 2.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00663 0.00922 0.01443 0.01824 0.02107 Eigenvalues --- 0.02493 0.02728 0.03346 0.03828 0.03935 Eigenvalues --- 0.03948 0.04232 0.04652 0.04778 0.05406 Eigenvalues --- 0.05480 0.05600 0.06031 0.06340 0.06580 Eigenvalues --- 0.06962 0.07360 0.09386 0.09640 0.09786 Eigenvalues --- 0.10035 0.25862 0.26084 0.26207 0.26375 Eigenvalues --- 0.27584 0.28016 0.29186 0.29358 0.32083 Eigenvalues --- 0.32385 0.33227 0.36526 0.36548 0.39011 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.06885612D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05973 -1.82277 0.85049 -0.09279 0.00532 Iteration 1 RMS(Cart)= 0.00067619 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60421 0.00056 -0.00019 0.00011 -0.00007 2.60414 R2 2.02978 0.00047 0.00017 -0.00016 0.00002 2.02979 R3 2.02698 0.00038 0.00007 0.00002 0.00010 2.02708 R4 4.18707 -0.00195 0.00000 0.00000 0.00000 4.18706 R5 5.28237 -0.00106 -0.00007 -0.00014 -0.00021 5.28217 R6 4.93074 -0.00115 -0.00104 -0.00034 -0.00138 4.92936 R7 4.75529 -0.00097 0.00094 0.00017 0.00111 4.75641 R8 2.61564 0.00072 -0.00015 0.00004 -0.00011 2.61554 R9 2.03332 0.00000 0.00006 -0.00004 0.00002 2.03334 R10 5.28066 -0.00107 0.00037 -0.00003 0.00034 5.28100 R11 5.57072 -0.00065 0.00012 -0.00015 -0.00003 5.57069 R12 5.26853 -0.00141 0.00065 0.00013 0.00078 5.26931 R13 5.38017 -0.00053 0.00300 0.00065 0.00365 5.38382 R14 5.37231 -0.00045 0.00204 0.00027 0.00231 5.37462 R15 2.02998 0.00073 0.00015 -0.00013 0.00003 2.03001 R16 2.02757 0.00054 0.00007 0.00004 0.00011 2.02768 R17 5.27029 -0.00145 0.00047 -0.00001 0.00046 5.27075 R18 4.15807 -0.00288 -0.00001 0.00000 -0.00001 4.15806 R19 4.91661 -0.00174 -0.00160 -0.00036 -0.00196 4.91465 R20 4.75646 -0.00145 0.00070 0.00012 0.00082 4.75729 R21 4.92866 -0.00113 -0.00097 -0.00014 -0.00111 4.92755 R22 4.91474 -0.00175 -0.00092 -0.00028 -0.00120 4.91353 R23 5.38536 -0.00055 0.00234 0.00025 0.00259 5.38795 R24 4.75977 -0.00150 0.00028 -0.00018 0.00010 4.75988 R25 4.75799 -0.00095 0.00034 0.00002 0.00036 4.75836 R26 5.37702 -0.00047 0.00103 -0.00009 0.00094 5.37797 R27 2.60431 0.00054 -0.00014 0.00003 -0.00011 2.60421 R28 2.02979 0.00049 0.00015 -0.00013 0.00002 2.02981 R29 2.02698 0.00037 0.00007 0.00004 0.00011 2.02709 R30 2.61571 0.00073 -0.00020 0.00008 -0.00012 2.61560 R31 2.03328 0.00001 0.00005 -0.00001 0.00004 2.03332 R32 2.03000 0.00071 0.00017 -0.00016 0.00001 2.03001 R33 2.02759 0.00053 0.00005 0.00004 0.00009 2.02769 A1 2.09777 -0.00018 -0.00057 0.00019 -0.00039 2.09738 A2 2.09271 -0.00004 0.00042 0.00014 0.00057 2.09327 A3 2.15367 0.00033 0.00040 -0.00003 0.00036 2.15403 A4 2.00949 -0.00008 0.00025 -0.00030 -0.00005 2.00944 A5 2.23412 0.00045 -0.00067 0.00000 -0.00067 2.23345 A6 1.50827 0.00014 -0.00005 -0.00017 -0.00021 1.50806 A7 1.48031 0.00008 -0.00107 -0.00003 -0.00110 1.47921 A8 1.40083 0.00021 -0.00048 0.00002 -0.00046 1.40036 A9 2.06539 0.00052 0.00000 -0.00002 -0.00002 2.06537 A10 0.80789 0.00033 -0.00005 0.00006 0.00001 0.80790 A11 0.81758 0.00036 0.00002 0.00008 0.00010 0.81768 A12 0.72173 0.00030 0.00014 -0.00009 0.00005 0.72178 A13 2.12920 -0.00022 0.00060 0.00010 0.00070 2.12990 A14 2.06243 0.00004 -0.00030 0.00003 -0.00028 2.06215 A15 1.70649 0.00000 -0.00012 0.00001 -0.00011 1.70639 A16 1.89499 0.00002 -0.00004 0.00009 0.00005 1.89503 A17 2.06024 0.00006 -0.00008 -0.00009 -0.00018 2.06006 A18 1.69876 -0.00020 0.00010 0.00006 0.00017 1.69892 A19 1.89017 -0.00018 -0.00004 0.00008 0.00004 1.89021 A20 1.89727 0.00011 0.00094 0.00009 0.00104 1.89830 A21 2.12098 0.00020 0.00115 0.00015 0.00130 2.12228 A22 1.89403 0.00012 0.00139 0.00015 0.00155 1.89557 A23 1.51161 -0.00004 0.00154 0.00018 0.00171 1.51333 A24 1.51483 -0.00002 0.00104 0.00010 0.00113 1.51596 A25 0.89511 0.00040 0.00001 0.00004 0.00005 0.89516 A26 0.99901 0.00038 0.00012 0.00008 0.00019 0.99920 A27 0.75187 0.00027 -0.00014 0.00004 -0.00011 0.75177 A28 0.75133 0.00024 -0.00008 0.00007 -0.00001 0.75132 A29 1.00101 0.00042 0.00014 0.00011 0.00026 1.00126 A30 0.92819 0.00031 0.00038 0.00019 0.00057 0.92876 A31 2.09397 -0.00028 -0.00053 0.00015 -0.00038 2.09359 A32 2.08762 -0.00003 0.00037 0.00027 0.00063 2.08825 A33 2.15751 0.00061 0.00059 0.00006 0.00065 2.15816 A34 2.00704 -0.00018 0.00021 -0.00034 -0.00013 2.00691 A35 2.24498 0.00057 -0.00075 -0.00010 -0.00086 2.24412 A36 1.51354 0.00015 0.00023 -0.00012 0.00011 1.51365 A37 1.48916 0.00010 -0.00137 -0.00023 -0.00160 1.48756 A38 1.41690 0.00024 -0.00087 -0.00024 -0.00111 1.41579 A39 2.08098 0.00071 -0.00006 -0.00015 -0.00022 2.08076 A40 0.81139 0.00047 -0.00007 0.00005 -0.00002 0.81137 A41 0.82000 0.00046 -0.00003 0.00006 0.00003 0.82004 A42 0.72241 0.00046 0.00020 -0.00007 0.00013 0.72254 A43 0.80820 0.00033 -0.00011 0.00005 -0.00006 0.80814 A44 0.81760 0.00035 0.00002 0.00006 0.00008 0.81769 A45 2.23558 0.00043 -0.00078 -0.00012 -0.00091 2.23468 A46 0.72175 0.00030 0.00017 -0.00009 0.00008 0.72183 A47 2.15474 0.00034 0.00016 -0.00009 0.00007 2.15481 A48 1.50927 0.00013 -0.00008 -0.00027 -0.00034 1.50892 A49 1.39919 0.00019 -0.00013 0.00008 -0.00005 1.39914 A50 1.48169 0.00008 -0.00117 -0.00013 -0.00130 1.48039 A51 2.06358 0.00051 0.00041 0.00007 0.00048 2.06405 A52 2.09769 -0.00019 -0.00052 0.00017 -0.00036 2.09734 A53 2.09261 0.00002 0.00032 0.00026 0.00059 2.09320 A54 2.00941 -0.00012 0.00028 -0.00037 -0.00009 2.00932 A55 0.89478 0.00040 0.00006 0.00007 0.00013 0.89491 A56 0.99822 0.00041 0.00022 0.00016 0.00038 0.99860 A57 1.69801 -0.00018 0.00018 0.00013 0.00031 1.69832 A58 1.90009 0.00009 0.00043 -0.00017 0.00026 1.90035 A59 0.75148 0.00030 -0.00009 0.00007 -0.00002 0.75145 A60 0.75104 0.00023 0.00000 0.00007 0.00007 0.75111 A61 2.12434 0.00018 0.00043 -0.00009 0.00034 2.12468 A62 1.00035 0.00040 0.00029 0.00014 0.00042 1.00077 A63 1.70576 0.00000 0.00006 0.00006 0.00012 1.70588 A64 1.89680 0.00010 0.00068 0.00003 0.00071 1.89750 A65 0.92723 0.00033 0.00055 0.00025 0.00080 0.92804 A66 1.89364 0.00005 0.00022 0.00020 0.00042 1.89406 A67 1.51470 -0.00006 0.00078 0.00002 0.00081 1.51551 A68 1.88894 -0.00018 0.00015 0.00015 0.00031 1.88925 A69 1.51793 -0.00003 0.00046 -0.00018 0.00028 1.51821 A70 2.12912 -0.00022 0.00063 0.00009 0.00072 2.12984 A71 2.06272 0.00005 -0.00019 -0.00011 -0.00030 2.06242 A72 2.06043 0.00004 -0.00034 0.00003 -0.00031 2.06012 A73 0.81168 0.00046 -0.00013 0.00003 -0.00010 0.81158 A74 0.81992 0.00048 -0.00001 0.00008 0.00007 0.81998 A75 2.24634 0.00057 -0.00117 -0.00017 -0.00135 2.24499 A76 0.72240 0.00045 0.00015 -0.00006 0.00009 0.72249 A77 2.15859 0.00059 0.00043 -0.00002 0.00040 2.15899 A78 1.51444 0.00016 -0.00010 -0.00016 -0.00025 1.51419 A79 1.41484 0.00029 -0.00057 -0.00006 -0.00063 1.41421 A80 1.49059 0.00008 -0.00180 -0.00031 -0.00211 1.48847 A81 2.07871 0.00075 0.00024 0.00005 0.00028 2.07900 A82 2.09395 -0.00026 -0.00052 0.00017 -0.00035 2.09359 A83 2.08783 -0.00012 0.00039 0.00019 0.00058 2.08840 A84 2.00679 -0.00012 0.00028 -0.00030 -0.00001 2.00677 D1 -3.11392 0.00010 0.00138 -0.00001 0.00137 -3.11255 D2 -0.24394 -0.00038 0.00226 0.00012 0.00238 -0.24156 D3 -2.26674 -0.00054 0.00078 -0.00009 0.00070 -2.26604 D4 -1.92412 -0.00036 0.00056 -0.00015 0.00040 -1.92372 D5 0.47519 0.00090 0.00105 0.00000 0.00105 0.47624 D6 -2.93801 0.00042 0.00193 0.00013 0.00206 -2.93596 D7 1.32238 0.00025 0.00045 -0.00008 0.00038 1.32276 D8 1.66499 0.00043 0.00023 -0.00014 0.00008 1.66507 D9 -1.24156 0.00042 0.00113 -0.00011 0.00102 -1.24054 D10 1.62842 -0.00006 0.00201 0.00002 0.00203 1.63045 D11 -0.39437 -0.00023 0.00053 -0.00019 0.00035 -0.39402 D12 -0.05176 -0.00005 0.00031 -0.00026 0.00005 -0.05171 D13 2.55684 -0.00013 -0.00133 0.00017 -0.00116 2.55567 D14 3.01231 -0.00005 -0.00157 0.00009 -0.00148 3.01084 D15 2.14116 0.00003 -0.00062 0.00031 -0.00031 2.14085 D16 -1.99511 0.00002 -0.00076 0.00035 -0.00041 -1.99553 D17 3.09866 -0.00003 0.00047 -0.00021 0.00026 3.09892 D18 -2.72904 0.00004 0.00024 -0.00029 -0.00006 -2.72910 D19 2.68299 0.00012 0.00118 -0.00007 0.00111 2.68410 D20 -1.45329 0.00012 0.00104 -0.00003 0.00101 -1.45228 D21 2.08321 -0.00011 0.00026 -0.00001 0.00025 2.08345 D22 2.53869 -0.00004 0.00002 -0.00008 -0.00007 2.53862 D23 1.66753 0.00004 0.00096 0.00014 0.00110 1.66863 D24 -2.46874 0.00004 0.00083 0.00017 0.00100 -2.46775 D25 3.12969 0.00015 -0.00169 -0.00018 -0.00186 3.12783 D26 -0.48782 -0.00105 -0.00152 -0.00009 -0.00161 -0.48943 D27 1.24988 -0.00033 -0.00204 -0.00019 -0.00222 1.24766 D28 0.25939 0.00064 -0.00253 -0.00033 -0.00286 0.25654 D29 2.92507 -0.00056 -0.00236 -0.00024 -0.00261 2.92246 D30 -1.62042 0.00016 -0.00288 -0.00033 -0.00321 -1.62364 D31 2.28011 0.00066 -0.00136 -0.00021 -0.00157 2.27854 D32 -1.33740 -0.00054 -0.00119 -0.00012 -0.00132 -1.33872 D33 0.40029 0.00018 -0.00171 -0.00022 -0.00193 0.39836 D34 1.93980 0.00054 -0.00134 -0.00020 -0.00154 1.93826 D35 -1.67771 -0.00066 -0.00118 -0.00012 -0.00129 -1.67900 D36 0.05998 0.00006 -0.00170 -0.00021 -0.00190 0.05808 D37 2.68255 0.00011 0.00128 -0.00004 0.00124 2.68379 D38 1.66724 0.00002 0.00099 0.00015 0.00113 1.66838 D39 2.14099 0.00002 -0.00058 0.00032 -0.00026 2.14073 D40 -1.45464 0.00012 0.00159 -0.00008 0.00151 -1.45312 D41 -2.46995 0.00004 0.00130 0.00011 0.00141 -2.46854 D42 -1.99620 0.00003 -0.00026 0.00028 0.00002 -1.99618 D43 3.09870 -0.00004 0.00050 -0.00022 0.00028 3.09898 D44 2.08339 -0.00013 0.00020 -0.00003 0.00017 2.08356 D45 2.55713 -0.00014 -0.00136 0.00014 -0.00122 2.55592 D46 -2.72898 0.00004 0.00025 -0.00028 -0.00003 -2.72901 D47 2.53890 -0.00004 -0.00005 -0.00010 -0.00014 2.53876 D48 3.01265 -0.00005 -0.00161 0.00008 -0.00153 3.01112 D49 2.42581 -0.00005 -0.00035 -0.00024 -0.00059 2.42523 D50 -2.42858 0.00003 0.00069 0.00006 0.00076 -2.42782 D51 3.13645 0.00001 0.00050 0.00018 0.00068 3.13713 D52 1.71452 -0.00009 -0.00137 -0.00043 -0.00179 1.71273 D53 -3.13987 -0.00001 -0.00032 -0.00012 -0.00045 -3.14032 D54 2.42516 -0.00003 -0.00052 0.00000 -0.00053 2.42464 D55 -3.13884 -0.00002 -0.00050 -0.00020 -0.00070 -3.13954 D56 -1.71005 0.00005 0.00054 0.00011 0.00065 -1.70940 D57 -2.42820 0.00004 0.00034 0.00022 0.00057 -2.42764 D58 -2.67776 -0.00009 -0.00149 -0.00008 -0.00157 -2.67933 D59 -1.66451 0.00007 -0.00119 -0.00023 -0.00142 -1.66593 D60 -2.14176 0.00010 0.00153 0.00003 0.00156 -2.14020 D61 1.45442 -0.00019 -0.00162 -0.00018 -0.00180 1.45262 D62 2.46766 -0.00003 -0.00132 -0.00033 -0.00165 2.46602 D63 1.99042 0.00000 0.00140 -0.00007 0.00133 1.99175 D64 -3.09226 -0.00006 -0.00144 -0.00017 -0.00161 -3.09387 D65 -2.07902 0.00010 -0.00114 -0.00032 -0.00146 -2.08048 D66 -2.55626 0.00013 0.00157 -0.00005 0.00152 -2.55474 D67 2.73654 -0.00008 -0.00126 -0.00011 -0.00137 2.73517 D68 -2.53340 0.00008 -0.00096 -0.00026 -0.00122 -2.53461 D69 -3.01064 0.00011 0.00176 0.00000 0.00176 -3.00888 D70 0.95425 -0.00030 0.00036 0.00012 0.00048 0.95473 D71 -2.55587 0.00013 0.00149 -0.00006 0.00142 -2.55445 D72 -3.01019 0.00011 0.00166 -0.00002 0.00164 -3.00856 D73 -2.14185 0.00011 0.00151 0.00007 0.00158 -2.14027 D74 1.98930 0.00001 0.00143 0.00016 0.00159 1.99088 D75 -3.09221 -0.00006 -0.00150 -0.00015 -0.00165 -3.09386 D76 2.73665 -0.00009 -0.00132 -0.00011 -0.00143 2.73522 D77 -2.67819 -0.00009 -0.00148 -0.00001 -0.00149 -2.67968 D78 1.45296 -0.00019 -0.00156 0.00008 -0.00148 1.45148 D79 -2.07884 0.00012 -0.00115 -0.00032 -0.00147 -2.08031 D80 -2.53317 0.00009 -0.00098 -0.00028 -0.00125 -2.53442 D81 -1.66482 0.00009 -0.00113 -0.00018 -0.00131 -1.66613 D82 2.46632 -0.00001 -0.00121 -0.00009 -0.00130 2.46502 D83 2.02266 0.00014 -0.00150 -0.00040 -0.00190 2.02075 D84 0.94098 -0.00043 0.00118 0.00042 0.00160 0.94258 D85 2.01615 0.00009 -0.00077 -0.00008 -0.00085 2.01530 D86 -0.39370 -0.00024 0.00048 -0.00027 0.00021 -0.39349 D87 -0.05116 -0.00007 0.00028 -0.00035 -0.00007 -0.05123 D88 -1.23967 0.00040 0.00089 -0.00029 0.00060 -1.23906 D89 1.63207 -0.00009 0.00127 -0.00025 0.00102 1.63309 D90 -2.26832 -0.00053 0.00093 0.00004 0.00097 -2.26735 D91 -1.92578 -0.00036 0.00072 -0.00004 0.00068 -1.92510 D92 -3.11429 0.00011 0.00134 0.00002 0.00136 -3.11293 D93 -0.24255 -0.00039 0.00171 0.00006 0.00177 -0.24077 D94 1.32145 0.00026 0.00066 -0.00003 0.00063 1.32208 D95 1.66399 0.00043 0.00045 -0.00010 0.00035 1.66434 D96 0.47548 0.00090 0.00107 -0.00004 0.00103 0.47651 D97 -2.93596 0.00040 0.00144 0.00000 0.00144 -2.93452 D98 0.39961 0.00016 -0.00156 -0.00018 -0.00174 0.39787 D99 2.28160 0.00065 -0.00181 -0.00028 -0.00209 2.27951 D100 -1.33613 -0.00055 -0.00137 -0.00023 -0.00160 -1.33773 D101 0.05941 0.00003 -0.00155 -0.00019 -0.00175 0.05766 D102 1.94140 0.00052 -0.00180 -0.00029 -0.00209 1.93930 D103 -1.67633 -0.00068 -0.00136 -0.00024 -0.00160 -1.67793 D104 1.24798 -0.00034 -0.00166 -0.00006 -0.00172 1.24627 D105 3.12997 0.00015 -0.00191 -0.00015 -0.00206 3.12791 D106 -0.48776 -0.00105 -0.00147 -0.00010 -0.00157 -0.48933 D107 -1.62409 0.00016 -0.00206 -0.00007 -0.00213 -1.62623 D108 0.25789 0.00064 -0.00231 -0.00017 -0.00248 0.25542 D109 2.92335 -0.00056 -0.00187 -0.00012 -0.00199 2.92136 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003706 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-8.259736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991280 0.648951 0.049359 2 6 0 0.341785 0.599973 0.395140 3 6 0 1.257506 -0.155605 -0.316365 4 1 0 -1.671154 1.266328 0.606451 5 1 0 0.719193 1.348721 1.069464 6 1 0 2.291440 -0.159523 -0.024905 7 1 0 0.929912 -1.035004 -0.836632 8 1 0 -1.442431 -0.179086 -0.461979 9 6 0 -0.844556 1.874591 -1.790642 10 6 0 0.069055 1.119553 -2.493746 11 6 0 1.406033 1.067499 -2.139414 12 1 0 -1.880086 1.872543 -2.075999 13 1 0 -0.304270 0.371095 -3.170640 14 1 0 2.087115 0.457809 -2.703669 15 1 0 1.855062 1.902591 -1.637085 16 1 0 -0.520591 2.747575 -1.258093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378051 0.000000 3 C 2.416217 1.384082 0.000000 4 H 1.074120 2.130870 3.383864 0.000000 5 H 2.110926 1.075999 2.115018 2.436171 0.000000 6 H 3.381626 2.134110 1.074236 4.258381 2.438115 7 H 2.704009 2.129860 1.073004 3.760872 3.059371 8 H 1.072683 2.127207 2.703963 1.811927 3.058125 9 C 2.215699 2.794583 3.273202 2.607547 3.301826 10 C 2.795202 2.947881 2.789163 3.558242 3.629278 11 C 3.273074 2.788398 2.200352 4.128969 3.293590 12 H 2.608505 3.558465 4.129671 2.758022 4.113950 13 H 3.304175 3.631054 3.295973 4.115365 4.470091 14 H 4.134273 3.559354 2.600720 5.072985 4.111140 15 H 3.537989 2.848992 2.517448 4.227586 2.987035 16 H 2.516982 2.844128 3.532270 2.644695 2.985193 6 7 8 9 10 6 H 0.000000 7 H 1.810835 0.000000 8 H 3.759415 2.549700 0.000000 9 C 4.133995 3.539013 2.518013 0.000000 10 C 3.559522 2.851178 2.845897 1.378086 0.000000 11 C 2.600129 2.518819 3.532918 2.416235 1.384114 12 H 5.073254 4.229178 2.646845 1.074130 2.130882 13 H 4.112774 2.991306 2.989139 2.111115 1.075987 14 H 2.756560 2.655831 4.229481 3.381654 2.134137 15 H 2.653650 3.182152 4.072801 2.704126 2.129984 16 H 4.228414 4.073020 3.170005 1.072689 2.127198 11 12 13 14 15 11 C 0.000000 12 H 3.383888 0.000000 13 H 2.115075 2.436346 0.000000 14 H 1.074234 4.258418 2.438095 0.000000 15 H 1.073005 3.760967 3.059409 1.810757 0.000000 16 H 2.703934 1.811872 3.058151 3.759368 2.549776 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 1.078471 1.207803 0.252632 2 6 0 1.441620 0.001516 -0.305956 3 6 0 1.070828 -1.208401 0.254665 4 1 0 1.360043 2.129178 -0.222257 5 1 0 1.802964 -0.000348 -1.319466 6 1 0 1.361728 -2.129198 -0.215966 7 1 0 0.901426 -1.273654 1.312201 8 1 0 0.896485 1.276037 1.307560 9 6 0 -1.078901 1.207254 -0.252411 10 6 0 -1.442106 0.000727 0.305706 11 6 0 -1.069805 -1.208962 -0.254487 12 1 0 -1.361972 2.128453 0.221951 13 1 0 -1.805876 -0.001494 1.318334 14 1 0 -1.360828 -2.129961 0.215668 15 1 0 -0.898816 -1.274203 -1.311769 16 1 0 -0.895789 1.275567 -1.307146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605571 3.6478165 2.3236116 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 227.5403404102 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) = -231.614868121 A.U. after 7 cycles Convg = 0.9334D-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 0.000664121 0.005263675 -0.007917230 2 6 -0.000010035 0.000002063 -0.000000659 3 6 0.000894365 0.007747067 -0.011478264 4 1 -0.000032628 -0.000030396 0.000003592 5 1 -0.000003487 -0.000016387 0.000021203 6 1 0.000009592 -0.000005349 -0.000015480 7 1 0.000032982 -0.000013048 -0.000014441 8 1 -0.000019014 -0.000017037 0.000008638 9 6 -0.000576269 -0.005264052 0.007871716 10 6 0.000025959 0.000028103 0.000008415 11 6 -0.000982859 -0.007716981 0.011505470 12 1 -0.000010657 0.000020786 0.000026991 13 1 -0.000017885 -0.000020800 0.000032243 14 1 0.000012874 -0.000015206 0.000011740 15 1 0.000022053 0.000010895 -0.000040450 16 1 -0.000009113 0.000026665 -0.000023485 ------------------------------------------------------------------- Cartesian Forces: Max 0.011505470 RMS 0.003434844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002879449 RMS 0.000508745 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 5 6 7 8 9 10 11 12 DE= -1.53D-06 DEPred=-8.26D-07 R= 1.85D+00 SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.4000D+00 5.0589D-02 Trust test= 1.85D+00 RLast= 1.69D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00603 0.00801 0.01421 0.01824 0.02197 Eigenvalues --- 0.02322 0.02495 0.03351 0.03829 0.03929 Eigenvalues --- 0.03946 0.04229 0.04652 0.04775 0.05211 Eigenvalues --- 0.05458 0.05483 0.06032 0.06344 0.06570 Eigenvalues --- 0.06957 0.07233 0.09383 0.09609 0.09703 Eigenvalues --- 0.09988 0.25790 0.25968 0.26114 0.26366 Eigenvalues --- 0.27590 0.28015 0.29186 0.29398 0.32078 Eigenvalues --- 0.32386 0.33216 0.36525 0.36539 0.38630 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.87738767D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48252 -0.76649 0.39581 -0.11340 0.00157 Iteration 1 RMS(Cart)= 0.00016642 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60414 0.00058 -0.00004 0.00001 -0.00003 2.60411 R2 2.02979 0.00047 -0.00002 0.00004 0.00003 2.02982 R3 2.02708 0.00036 0.00004 -0.00001 0.00003 2.02711 R4 4.18706 -0.00195 0.00000 0.00000 0.00000 4.18706 R5 5.28217 -0.00105 -0.00020 -0.00002 -0.00022 5.28195 R6 4.92936 -0.00114 -0.00027 -0.00006 -0.00033 4.92903 R7 4.75641 -0.00098 0.00044 0.00012 0.00056 4.75697 R8 2.61554 0.00074 -0.00006 0.00002 -0.00004 2.61550 R9 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R10 5.28100 -0.00107 -0.00009 0.00003 -0.00006 5.28094 R11 5.57069 -0.00065 -0.00026 0.00014 -0.00012 5.57057 R12 5.26931 -0.00141 0.00003 0.00020 0.00024 5.26954 R13 5.38382 -0.00055 0.00083 0.00043 0.00126 5.38507 R14 5.37462 -0.00047 0.00055 0.00002 0.00057 5.37520 R15 2.03001 0.00072 -0.00001 0.00004 0.00003 2.03004 R16 2.02768 0.00051 0.00005 -0.00002 0.00002 2.02771 R17 5.27075 -0.00145 -0.00007 0.00004 -0.00003 5.27073 R18 4.15806 -0.00288 0.00000 0.00000 0.00000 4.15806 R19 4.91465 -0.00172 -0.00030 -0.00001 -0.00031 4.91434 R20 4.75729 -0.00147 0.00040 0.00009 0.00049 4.75778 R21 4.92755 -0.00112 -0.00012 0.00013 0.00001 4.92756 R22 4.91353 -0.00173 -0.00023 0.00001 -0.00021 4.91332 R23 5.38795 -0.00057 0.00057 0.00000 0.00057 5.38851 R24 4.75988 -0.00152 0.00018 -0.00017 0.00001 4.75989 R25 4.75836 -0.00096 0.00032 0.00002 0.00035 4.75870 R26 5.37797 -0.00048 0.00026 -0.00016 0.00010 5.37807 R27 2.60421 0.00057 -0.00007 0.00003 -0.00004 2.60417 R28 2.02981 0.00048 -0.00001 0.00003 0.00002 2.02983 R29 2.02709 0.00035 0.00005 -0.00002 0.00003 2.02712 R30 2.61560 0.00075 -0.00005 0.00001 -0.00005 2.61554 R31 2.03332 0.00000 0.00001 0.00000 0.00001 2.03333 R32 2.03001 0.00071 -0.00002 0.00005 0.00003 2.03003 R33 2.02769 0.00051 0.00004 -0.00002 0.00002 2.02771 A1 2.09738 -0.00018 0.00002 0.00002 0.00004 2.09742 A2 2.09327 -0.00006 0.00013 -0.00002 0.00011 2.09338 A3 2.15403 0.00033 0.00000 0.00003 0.00003 2.15406 A4 2.00944 -0.00007 -0.00019 -0.00003 -0.00022 2.00922 A5 2.23345 0.00046 -0.00005 0.00008 0.00003 2.23348 A6 1.50806 0.00015 -0.00007 -0.00002 -0.00009 1.50797 A7 1.47921 0.00010 -0.00012 0.00014 0.00001 1.47922 A8 1.40036 0.00022 0.00008 0.00007 0.00015 1.40051 A9 2.06537 0.00052 0.00011 0.00001 0.00012 2.06549 A10 0.80790 0.00033 0.00003 0.00002 0.00005 0.80796 A11 0.81768 0.00035 0.00004 -0.00001 0.00004 0.81771 A12 0.72178 0.00030 -0.00006 0.00000 -0.00006 0.72172 A13 2.12990 -0.00022 0.00013 -0.00004 0.00009 2.12999 A14 2.06215 0.00004 -0.00001 0.00002 0.00001 2.06216 A15 1.70639 0.00001 0.00002 -0.00007 -0.00005 1.70633 A16 1.89503 0.00002 0.00005 -0.00006 -0.00001 1.89503 A17 2.06006 0.00006 -0.00006 0.00000 -0.00006 2.06000 A18 1.69892 -0.00020 0.00007 -0.00004 0.00003 1.69896 A19 1.89021 -0.00018 0.00007 -0.00009 -0.00003 1.89018 A20 1.89830 0.00009 0.00014 0.00000 0.00014 1.89844 A21 2.12228 0.00018 0.00020 0.00005 0.00025 2.12253 A22 1.89557 0.00011 0.00022 0.00009 0.00031 1.89588 A23 1.51333 -0.00005 0.00025 0.00012 0.00037 1.51369 A24 1.51596 -0.00002 0.00015 0.00000 0.00016 1.51612 A25 0.89516 0.00041 0.00002 -0.00002 0.00000 0.89515 A26 0.99920 0.00038 0.00003 -0.00005 -0.00001 0.99919 A27 0.75177 0.00027 -0.00001 -0.00004 -0.00005 0.75172 A28 0.75132 0.00024 0.00003 -0.00001 0.00002 0.75133 A29 1.00126 0.00042 0.00007 -0.00003 0.00004 1.00130 A30 0.92876 0.00031 0.00012 -0.00005 0.00007 0.92883 A31 2.09359 -0.00027 0.00002 -0.00001 0.00002 2.09361 A32 2.08825 -0.00005 0.00021 0.00002 0.00024 2.08848 A33 2.15816 0.00060 0.00006 0.00011 0.00017 2.15833 A34 2.00691 -0.00017 -0.00024 -0.00002 -0.00025 2.00665 A35 2.24412 0.00058 -0.00014 -0.00001 -0.00015 2.24396 A36 1.51365 0.00016 -0.00004 0.00003 -0.00001 1.51364 A37 1.48756 0.00012 -0.00026 -0.00004 -0.00030 1.48726 A38 1.41579 0.00025 -0.00012 -0.00014 -0.00026 1.41553 A39 2.08076 0.00071 0.00001 -0.00011 -0.00010 2.08066 A40 0.81137 0.00047 0.00002 0.00000 0.00003 0.81139 A41 0.82004 0.00046 0.00001 -0.00001 0.00000 0.82004 A42 0.72254 0.00045 -0.00004 0.00000 -0.00005 0.72249 A43 0.80814 0.00033 0.00001 0.00000 0.00001 0.80815 A44 0.81769 0.00034 0.00002 -0.00001 0.00001 0.81770 A45 2.23468 0.00045 -0.00015 -0.00004 -0.00019 2.23448 A46 0.72183 0.00030 -0.00005 -0.00001 -0.00007 0.72176 A47 2.15481 0.00033 -0.00006 -0.00002 -0.00009 2.15472 A48 1.50892 0.00013 -0.00014 -0.00011 -0.00025 1.50868 A49 1.39914 0.00020 0.00013 0.00014 0.00027 1.39941 A50 1.48039 0.00010 -0.00019 0.00002 -0.00017 1.48022 A51 2.06405 0.00051 0.00018 0.00008 0.00026 2.06432 A52 2.09734 -0.00019 0.00003 0.00002 0.00005 2.09739 A53 2.09320 0.00000 0.00021 -0.00001 0.00020 2.09340 A54 2.00932 -0.00011 -0.00024 -0.00001 -0.00026 2.00906 A55 0.89491 0.00041 0.00004 0.00000 0.00003 0.89495 A56 0.99860 0.00041 0.00010 0.00001 0.00011 0.99872 A57 1.69832 -0.00018 0.00012 0.00002 0.00014 1.69846 A58 1.90035 0.00008 -0.00004 -0.00017 -0.00021 1.90014 A59 0.75145 0.00029 0.00003 -0.00001 0.00002 0.75148 A60 0.75111 0.00023 0.00003 -0.00001 0.00003 0.75114 A61 2.12468 0.00017 0.00000 -0.00013 -0.00013 2.12455 A62 1.00077 0.00040 0.00009 0.00000 0.00008 1.00086 A63 1.70588 0.00000 0.00007 -0.00005 0.00002 1.70590 A64 1.89750 0.00009 0.00007 -0.00004 0.00003 1.89754 A65 0.92804 0.00032 0.00017 0.00001 0.00018 0.92822 A66 1.89406 0.00004 0.00016 0.00001 0.00016 1.89422 A67 1.51551 -0.00007 0.00009 -0.00004 0.00005 1.51556 A68 1.88925 -0.00018 0.00012 -0.00001 0.00011 1.88936 A69 1.51821 -0.00004 -0.00005 -0.00017 -0.00022 1.51799 A70 2.12984 -0.00022 0.00014 -0.00003 0.00010 2.12994 A71 2.06242 0.00005 -0.00007 -0.00003 -0.00010 2.06232 A72 2.06012 0.00005 -0.00003 0.00003 -0.00001 2.06011 A73 0.81158 0.00046 0.00001 -0.00001 -0.00001 0.81157 A74 0.81998 0.00048 0.00004 -0.00001 0.00003 0.82001 A75 2.24499 0.00059 -0.00020 -0.00005 -0.00025 2.24475 A76 0.72249 0.00045 -0.00004 0.00001 -0.00003 0.72246 A77 2.15899 0.00058 0.00001 0.00002 0.00003 2.15902 A78 1.51419 0.00017 -0.00007 0.00002 -0.00006 1.51413 A79 1.41421 0.00029 0.00003 0.00001 0.00004 1.41425 A80 1.48847 0.00010 -0.00034 -0.00008 -0.00042 1.48806 A81 2.07900 0.00075 0.00016 0.00006 0.00022 2.07922 A82 2.09359 -0.00026 0.00004 -0.00001 0.00003 2.09362 A83 2.08840 -0.00013 0.00013 0.00001 0.00014 2.08854 A84 2.00677 -0.00011 -0.00018 -0.00002 -0.00020 2.00657 D1 -3.11255 0.00009 0.00008 -0.00005 0.00003 -3.11252 D2 -0.24156 -0.00040 0.00031 -0.00011 0.00019 -0.24137 D3 -2.26604 -0.00055 0.00003 -0.00018 -0.00014 -2.26618 D4 -1.92372 -0.00037 -0.00002 -0.00022 -0.00024 -1.92396 D5 0.47624 0.00089 0.00021 0.00005 0.00027 0.47651 D6 -2.93596 0.00040 0.00043 0.00000 0.00043 -2.93552 D7 1.32276 0.00025 0.00016 -0.00007 0.00009 1.32285 D8 1.66507 0.00043 0.00011 -0.00011 -0.00001 1.66507 D9 -1.24054 0.00041 0.00001 -0.00004 -0.00004 -1.24058 D10 1.63045 -0.00008 0.00023 -0.00010 0.00013 1.63058 D11 -0.39402 -0.00023 -0.00004 -0.00017 -0.00021 -0.39423 D12 -0.05171 -0.00005 -0.00010 -0.00021 -0.00031 -0.05202 D13 2.55567 -0.00013 -0.00007 0.00008 0.00001 2.55568 D14 3.01084 -0.00005 -0.00014 0.00007 -0.00007 3.01077 D15 2.14085 0.00003 0.00007 0.00018 0.00024 2.14109 D16 -1.99553 0.00002 0.00007 0.00015 0.00022 -1.99530 D17 3.09892 -0.00004 -0.00005 -0.00015 -0.00020 3.09872 D18 -2.72910 0.00003 -0.00012 -0.00017 -0.00028 -2.72938 D19 2.68410 0.00011 0.00009 -0.00006 0.00003 2.68412 D20 -1.45228 0.00011 0.00009 -0.00008 0.00001 -1.45227 D21 2.08345 -0.00012 0.00007 -0.00014 -0.00007 2.08339 D22 2.53862 -0.00004 0.00001 -0.00015 -0.00014 2.53847 D23 1.66863 0.00004 0.00021 -0.00004 0.00017 1.66879 D24 -2.46775 0.00003 0.00021 -0.00007 0.00015 -2.46760 D25 3.12783 0.00017 -0.00024 -0.00008 -0.00033 3.12751 D26 -0.48943 -0.00104 -0.00030 -0.00010 -0.00040 -0.48982 D27 1.24766 -0.00032 -0.00025 -0.00020 -0.00046 1.24720 D28 0.25654 0.00066 -0.00047 -0.00003 -0.00050 0.25603 D29 2.92246 -0.00054 -0.00053 -0.00004 -0.00057 2.92189 D30 -1.62364 0.00018 -0.00048 -0.00015 -0.00063 -1.62427 D31 2.27854 0.00067 -0.00028 -0.00006 -0.00034 2.27820 D32 -1.33872 -0.00053 -0.00034 -0.00007 -0.00041 -1.33913 D33 0.39836 0.00018 -0.00029 -0.00018 -0.00047 0.39789 D34 1.93826 0.00055 -0.00027 -0.00008 -0.00035 1.93791 D35 -1.67900 -0.00065 -0.00033 -0.00009 -0.00042 -1.67942 D36 0.05808 0.00007 -0.00029 -0.00020 -0.00048 0.05760 D37 2.68379 0.00011 0.00011 -0.00003 0.00007 2.68386 D38 1.66838 0.00002 0.00020 -0.00001 0.00019 1.66856 D39 2.14073 0.00002 0.00008 0.00019 0.00027 2.14100 D40 -1.45312 0.00011 0.00013 -0.00005 0.00008 -1.45305 D41 -2.46854 0.00003 0.00022 -0.00003 0.00019 -2.46835 D42 -1.99618 0.00003 0.00010 0.00017 0.00027 -1.99592 D43 3.09898 -0.00005 -0.00006 -0.00016 -0.00022 3.09876 D44 2.08356 -0.00013 0.00004 -0.00014 -0.00010 2.08346 D45 2.55592 -0.00013 -0.00008 0.00006 -0.00002 2.55589 D46 -2.72901 0.00004 -0.00011 -0.00018 -0.00029 -2.72930 D47 2.53876 -0.00005 -0.00002 -0.00016 -0.00018 2.53858 D48 3.01112 -0.00005 -0.00014 0.00004 -0.00010 3.01102 D49 2.42523 -0.00005 -0.00016 -0.00003 -0.00019 2.42504 D50 -2.42782 0.00002 0.00008 0.00000 0.00008 -2.42774 D51 3.13713 0.00001 0.00013 0.00016 0.00029 3.13743 D52 1.71273 -0.00008 -0.00034 -0.00013 -0.00047 1.71226 D53 -3.14032 -0.00001 -0.00010 -0.00010 -0.00020 -3.14052 D54 2.42464 -0.00003 -0.00005 0.00006 0.00001 2.42465 D55 -3.13954 -0.00002 -0.00016 -0.00016 -0.00032 -3.13986 D56 -1.70940 0.00005 0.00009 -0.00014 -0.00005 -1.70945 D57 -2.42764 0.00004 0.00014 0.00003 0.00016 -2.42747 D58 -2.67933 -0.00009 -0.00019 -0.00005 -0.00025 -2.67957 D59 -1.66593 0.00008 -0.00028 -0.00003 -0.00031 -1.66624 D60 -2.14020 0.00010 0.00019 0.00012 0.00031 -2.13989 D61 1.45262 -0.00018 -0.00027 -0.00007 -0.00034 1.45227 D62 2.46602 -0.00002 -0.00036 -0.00005 -0.00041 2.46561 D63 1.99175 0.00000 0.00011 0.00010 0.00021 1.99196 D64 -3.09387 -0.00006 -0.00025 -0.00015 -0.00040 -3.09427 D65 -2.08048 0.00011 -0.00034 -0.00012 -0.00046 -2.08094 D66 -2.55474 0.00013 0.00013 0.00002 0.00015 -2.55459 D67 2.73517 -0.00007 -0.00020 -0.00015 -0.00035 2.73482 D68 -2.53461 0.00009 -0.00029 -0.00013 -0.00042 -2.53503 D69 -3.00888 0.00011 0.00018 0.00002 0.00020 -3.00868 D70 0.95473 -0.00031 0.00011 -0.00014 -0.00003 0.95469 D71 -2.55445 0.00013 0.00014 0.00000 0.00014 -2.55432 D72 -3.00856 0.00011 0.00017 -0.00001 0.00016 -3.00840 D73 -2.14027 0.00010 0.00023 0.00012 0.00034 -2.13992 D74 1.99088 0.00001 0.00024 0.00019 0.00043 1.99132 D75 -3.09386 -0.00005 -0.00024 -0.00014 -0.00038 -3.09425 D76 2.73522 -0.00008 -0.00021 -0.00015 -0.00036 2.73486 D77 -2.67968 -0.00008 -0.00015 -0.00002 -0.00017 -2.67985 D78 1.45148 -0.00018 -0.00013 0.00005 -0.00009 1.45139 D79 -2.08031 0.00013 -0.00032 -0.00014 -0.00047 -2.08078 D80 -2.53442 0.00010 -0.00029 -0.00015 -0.00044 -2.53486 D81 -1.66613 0.00010 -0.00023 -0.00002 -0.00026 -1.66638 D82 2.46502 0.00000 -0.00021 0.00004 -0.00017 2.46485 D83 2.02075 0.00016 -0.00040 -0.00009 -0.00049 2.02027 D84 0.94258 -0.00044 0.00036 0.00013 0.00049 0.94307 D85 2.01530 0.00010 -0.00017 0.00015 -0.00002 2.01528 D86 -0.39349 -0.00024 -0.00009 -0.00021 -0.00030 -0.39378 D87 -0.05123 -0.00007 -0.00015 -0.00025 -0.00040 -0.05163 D88 -1.23906 0.00040 -0.00011 -0.00017 -0.00028 -1.23934 D89 1.63309 -0.00011 0.00002 -0.00030 -0.00028 1.63281 D90 -2.26735 -0.00054 0.00014 -0.00005 0.00009 -2.26726 D91 -1.92510 -0.00037 0.00008 -0.00009 -0.00001 -1.92511 D92 -3.11293 0.00009 0.00012 -0.00002 0.00011 -3.11282 D93 -0.24077 -0.00041 0.00025 -0.00015 0.00010 -0.24067 D94 1.32208 0.00025 0.00020 -0.00004 0.00016 1.32225 D95 1.66434 0.00042 0.00014 -0.00008 0.00006 1.66440 D96 0.47651 0.00089 0.00019 0.00000 0.00018 0.47669 D97 -2.93452 0.00039 0.00031 -0.00013 0.00018 -2.93435 D98 0.39787 0.00017 -0.00027 -0.00014 -0.00041 0.39746 D99 2.27951 0.00067 -0.00033 -0.00011 -0.00044 2.27907 D100 -1.33773 -0.00054 -0.00041 -0.00017 -0.00058 -1.33831 D101 0.05766 0.00004 -0.00028 -0.00017 -0.00045 0.05721 D102 1.93930 0.00054 -0.00035 -0.00013 -0.00048 1.93882 D103 -1.67793 -0.00067 -0.00043 -0.00020 -0.00062 -1.67856 D104 1.24627 -0.00033 -0.00016 -0.00010 -0.00026 1.24601 D105 3.12791 0.00017 -0.00022 -0.00007 -0.00029 3.12762 D106 -0.48933 -0.00104 -0.00030 -0.00013 -0.00043 -0.48976 D107 -1.62623 0.00017 -0.00028 0.00004 -0.00024 -1.62647 D108 0.25542 0.00067 -0.00034 0.00007 -0.00027 0.25514 D109 2.92136 -0.00054 -0.00042 0.00001 -0.00042 2.92095 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-7.474120D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3781 -DE/DX = 0.0006 ! ! R2 R(1,4) 1.0741 -DE/DX = 0.0005 ! ! R3 R(1,8) 1.0727 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2157 -DE/DX = -0.0019 ! ! R5 R(1,10) 2.7952 -DE/DX = -0.0011 ! ! R6 R(1,12) 2.6085 -DE/DX = -0.0011 ! ! R7 R(1,16) 2.517 -DE/DX = -0.001 ! ! R8 R(2,3) 1.3841 -DE/DX = 0.0007 ! ! R9 R(2,5) 1.076 -DE/DX = 0.0 ! ! R10 R(2,9) 2.7946 -DE/DX = -0.0011 ! ! R11 R(2,10) 2.9479 -DE/DX = -0.0006 ! ! R12 R(2,11) 2.7884 -DE/DX = -0.0014 ! ! R13 R(2,15) 2.849 -DE/DX = -0.0006 ! ! R14 R(2,16) 2.8441 -DE/DX = -0.0005 ! ! R15 R(3,6) 1.0742 -DE/DX = 0.0007 ! ! R16 R(3,7) 1.073 -DE/DX = 0.0005 ! ! R17 R(3,10) 2.7892 -DE/DX = -0.0014 ! ! R18 R(3,11) 2.2004 -DE/DX = -0.0029 ! ! R19 R(3,14) 2.6007 -DE/DX = -0.0017 ! ! R20 R(3,15) 2.5174 -DE/DX = -0.0015 ! ! R21 R(4,9) 2.6075 -DE/DX = -0.0011 ! ! R22 R(6,11) 2.6001 -DE/DX = -0.0017 ! ! R23 R(7,10) 2.8512 -DE/DX = -0.0006 ! ! R24 R(7,11) 2.5188 -DE/DX = -0.0015 ! ! R25 R(8,9) 2.518 -DE/DX = -0.001 ! ! R26 R(8,10) 2.8459 -DE/DX = -0.0005 ! ! R27 R(9,10) 1.3781 -DE/DX = 0.0006 ! ! R28 R(9,12) 1.0741 -DE/DX = 0.0005 ! ! R29 R(9,16) 1.0727 -DE/DX = 0.0003 ! ! R30 R(10,11) 1.3841 -DE/DX = 0.0008 ! ! R31 R(10,13) 1.076 -DE/DX = 0.0 ! ! R32 R(11,14) 1.0742 -DE/DX = 0.0007 ! ! R33 R(11,15) 1.073 -DE/DX = 0.0005 ! ! A1 A(2,1,4) 120.1712 -DE/DX = -0.0002 ! ! A2 A(2,1,8) 119.9356 -DE/DX = -0.0001 ! ! A3 A(2,1,12) 123.4169 -DE/DX = 0.0003 ! ! A4 A(4,1,8) 115.1323 -DE/DX = -0.0001 ! ! A5 A(4,1,10) 127.9672 -DE/DX = 0.0005 ! ! A6 A(4,1,12) 86.4053 -DE/DX = 0.0001 ! ! A7 A(4,1,16) 84.7525 -DE/DX = 0.0001 ! ! A8 A(8,1,12) 80.235 -DE/DX = 0.0002 ! ! A9 A(8,1,16) 118.3371 -DE/DX = 0.0005 ! ! A10 A(10,1,12) 46.2895 -DE/DX = 0.0003 ! ! A11 A(10,1,16) 46.8494 -DE/DX = 0.0004 ! ! A12 A(12,1,16) 41.355 -DE/DX = 0.0003 ! ! A13 A(1,2,3) 122.0342 -DE/DX = -0.0002 ! ! A14 A(1,2,5) 118.1524 -DE/DX = 0.0 ! ! A15 A(1,2,11) 97.7687 -DE/DX = 0.0 ! ! A16 A(1,2,15) 108.5775 -DE/DX = 0.0 ! ! A17 A(3,2,5) 118.0328 -DE/DX = 0.0001 ! ! A18 A(3,2,9) 97.3412 -DE/DX = -0.0002 ! ! A19 A(3,2,16) 108.3009 -DE/DX = -0.0002 ! ! A20 A(5,2,9) 108.7648 -DE/DX = 0.0001 ! ! A21 A(5,2,10) 121.5979 -DE/DX = 0.0002 ! ! A22 A(5,2,11) 108.6084 -DE/DX = 0.0001 ! ! A23 A(5,2,15) 86.7072 -DE/DX = 0.0 ! ! A24 A(5,2,16) 86.8581 -DE/DX = 0.0 ! ! A25 A(9,2,11) 51.2888 -DE/DX = 0.0004 ! ! A26 A(9,2,15) 57.2502 -DE/DX = 0.0004 ! ! A27 A(10,2,15) 43.073 -DE/DX = 0.0003 ! ! A28 A(10,2,16) 43.0474 -DE/DX = 0.0002 ! ! A29 A(11,2,16) 57.368 -DE/DX = 0.0004 ! ! A30 A(15,2,16) 53.2141 -DE/DX = 0.0003 ! ! A31 A(2,3,6) 119.9539 -DE/DX = -0.0003 ! ! A32 A(2,3,7) 119.6477 -DE/DX = -0.0001 ! ! A33 A(2,3,14) 123.6534 -DE/DX = 0.0006 ! ! A34 A(6,3,7) 114.9873 -DE/DX = -0.0002 ! ! A35 A(6,3,10) 128.5783 -DE/DX = 0.0006 ! ! A36 A(6,3,14) 86.726 -DE/DX = 0.0002 ! ! A37 A(6,3,15) 85.231 -DE/DX = 0.0001 ! ! A38 A(7,3,14) 81.1189 -DE/DX = 0.0002 ! ! A39 A(7,3,15) 119.219 -DE/DX = 0.0007 ! ! A40 A(10,3,14) 46.4879 -DE/DX = 0.0005 ! ! A41 A(10,3,15) 46.9847 -DE/DX = 0.0005 ! ! A42 A(14,3,15) 41.3985 -DE/DX = 0.0005 ! ! A43 A(2,9,4) 46.3029 -DE/DX = 0.0003 ! ! A44 A(2,9,8) 46.85 -DE/DX = 0.0003 ! ! A45 A(2,9,12) 128.0376 -DE/DX = 0.0004 ! ! A46 A(4,9,8) 41.3578 -DE/DX = 0.0003 ! ! A47 A(4,9,10) 123.4615 -DE/DX = 0.0003 ! ! A48 A(4,9,12) 86.455 -DE/DX = 0.0001 ! ! A49 A(4,9,16) 80.165 -DE/DX = 0.0002 ! ! A50 A(8,9,12) 84.8202 -DE/DX = 0.0001 ! ! A51 A(8,9,16) 118.2616 -DE/DX = 0.0005 ! ! A52 A(10,9,12) 120.1685 -DE/DX = -0.0002 ! ! A53 A(10,9,16) 119.9313 -DE/DX = 0.0 ! ! A54 A(12,9,16) 115.1255 -DE/DX = -0.0001 ! ! A55 A(1,10,3) 51.2748 -DE/DX = 0.0004 ! ! A56 A(1,10,7) 57.2159 -DE/DX = 0.0004 ! ! A57 A(1,10,11) 97.3067 -DE/DX = -0.0002 ! ! A58 A(1,10,13) 108.8823 -DE/DX = 0.0001 ! ! A59 A(2,10,7) 43.0552 -DE/DX = 0.0003 ! ! A60 A(2,10,8) 43.0354 -DE/DX = 0.0002 ! ! A61 A(2,10,13) 121.7354 -DE/DX = 0.0002 ! ! A62 A(3,10,8) 57.3401 -DE/DX = 0.0004 ! ! A63 A(3,10,9) 97.7398 -DE/DX = 0.0 ! ! A64 A(3,10,13) 108.7189 -DE/DX = 0.0001 ! ! A65 A(7,10,8) 53.1725 -DE/DX = 0.0003 ! ! A66 A(7,10,9) 108.5214 -DE/DX = 0.0 ! ! A67 A(7,10,13) 86.8322 -DE/DX = -0.0001 ! ! A68 A(8,10,11) 108.246 -DE/DX = -0.0002 ! ! A69 A(8,10,13) 86.9868 -DE/DX = 0.0 ! ! A70 A(9,10,11) 122.0307 -DE/DX = -0.0002 ! ! A71 A(9,10,13) 118.1679 -DE/DX = 0.0001 ! ! A72 A(11,10,13) 118.0363 -DE/DX = 0.0 ! ! A73 A(2,11,6) 46.5 -DE/DX = 0.0005 ! ! A74 A(2,11,7) 46.9815 -DE/DX = 0.0005 ! ! A75 A(2,11,14) 128.6286 -DE/DX = 0.0006 ! ! A76 A(6,11,7) 41.3956 -DE/DX = 0.0004 ! ! A77 A(6,11,10) 123.7012 -DE/DX = 0.0006 ! ! A78 A(6,11,14) 86.7569 -DE/DX = 0.0002 ! ! A79 A(6,11,15) 81.0285 -DE/DX = 0.0003 ! ! A80 A(7,11,14) 85.2833 -DE/DX = 0.0001 ! ! A81 A(7,11,15) 119.1177 -DE/DX = 0.0007 ! ! A82 A(10,11,14) 119.954 -DE/DX = -0.0003 ! ! A83 A(10,11,15) 119.6568 -DE/DX = -0.0001 ! ! A84 A(14,11,15) 114.9796 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -178.336 -DE/DX = 0.0001 ! ! D2 D(4,1,2,5) -13.8406 -DE/DX = -0.0004 ! ! D3 D(4,1,2,11) -129.8343 -DE/DX = -0.0006 ! ! D4 D(4,1,2,15) -110.2211 -DE/DX = -0.0004 ! ! D5 D(8,1,2,3) 27.2867 -DE/DX = 0.0009 ! ! D6 D(8,1,2,5) -168.2179 -DE/DX = 0.0004 ! ! D7 D(8,1,2,11) 75.7884 -DE/DX = 0.0002 ! ! D8 D(8,1,2,15) 95.4016 -DE/DX = 0.0004 ! ! D9 D(12,1,2,3) -71.0776 -DE/DX = 0.0004 ! ! D10 D(12,1,2,5) 93.4178 -DE/DX = -0.0001 ! ! D11 D(12,1,2,11) -22.5759 -DE/DX = -0.0002 ! ! D12 D(12,1,2,15) -2.9626 -DE/DX = -0.0001 ! ! D13 D(4,1,10,3) 146.4293 -DE/DX = -0.0001 ! ! D14 D(4,1,10,7) 172.5082 -DE/DX = -0.0001 ! ! D15 D(4,1,10,11) 122.6614 -DE/DX = 0.0 ! ! D16 D(4,1,10,13) -114.3353 -DE/DX = 0.0 ! ! D17 D(12,1,10,3) 177.5553 -DE/DX = 0.0 ! ! D18 D(12,1,10,7) -156.3658 -DE/DX = 0.0 ! ! D19 D(12,1,10,11) 153.7874 -DE/DX = 0.0001 ! ! D20 D(12,1,10,13) -83.2093 -DE/DX = 0.0001 ! ! D21 D(16,1,10,3) 119.3732 -DE/DX = -0.0001 ! ! D22 D(16,1,10,7) 145.4521 -DE/DX = 0.0 ! ! D23 D(16,1,10,11) 95.6053 -DE/DX = 0.0 ! ! D24 D(16,1,10,13) -141.3914 -DE/DX = 0.0 ! ! D25 D(1,2,3,6) 179.2115 -DE/DX = 0.0002 ! ! D26 D(1,2,3,7) -28.0421 -DE/DX = -0.001 ! ! D27 D(1,2,3,14) 71.4854 -DE/DX = -0.0003 ! ! D28 D(5,2,3,6) 14.6984 -DE/DX = 0.0007 ! ! D29 D(5,2,3,7) 167.4448 -DE/DX = -0.0005 ! ! D30 D(5,2,3,14) -93.0277 -DE/DX = 0.0002 ! ! D31 D(9,2,3,6) 130.5505 -DE/DX = 0.0007 ! ! D32 D(9,2,3,7) -76.7032 -DE/DX = -0.0005 ! ! D33 D(9,2,3,14) 22.8244 -DE/DX = 0.0002 ! ! D34 D(16,2,3,6) 111.0539 -DE/DX = 0.0006 ! ! D35 D(16,2,3,7) -96.1998 -DE/DX = -0.0006 ! ! D36 D(16,2,3,14) 3.3278 -DE/DX = 0.0001 ! ! D37 D(3,2,9,4) 153.7699 -DE/DX = 0.0001 ! ! D38 D(3,2,9,8) 95.5909 -DE/DX = 0.0 ! ! D39 D(3,2,9,12) 122.6548 -DE/DX = 0.0 ! ! D40 D(5,2,9,4) -83.2579 -DE/DX = 0.0001 ! ! D41 D(5,2,9,8) -141.4369 -DE/DX = 0.0 ! ! D42 D(5,2,9,12) -114.373 -DE/DX = 0.0 ! ! D43 D(11,2,9,4) 177.5583 -DE/DX = 0.0 ! ! D44 D(11,2,9,8) 119.3793 -DE/DX = -0.0001 ! ! D45 D(11,2,9,12) 146.4432 -DE/DX = -0.0001 ! ! D46 D(15,2,9,4) -156.3607 -DE/DX = 0.0 ! ! D47 D(15,2,9,8) 145.4603 -DE/DX = -0.0001 ! ! D48 D(15,2,9,12) 172.5242 -DE/DX = 0.0 ! ! D49 D(5,2,10,7) 138.9552 -DE/DX = 0.0 ! ! D50 D(5,2,10,8) -139.1038 -DE/DX = 0.0 ! ! D51 D(5,2,10,13) 179.7445 -DE/DX = 0.0 ! ! D52 D(15,2,10,7) 98.1322 -DE/DX = -0.0001 ! ! D53 D(15,2,10,8) -179.9268 -DE/DX = 0.0 ! ! D54 D(15,2,10,13) 138.9214 -DE/DX = 0.0 ! ! D55 D(16,2,10,7) -179.8825 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.9415 -DE/DX = 0.0 ! ! D57 D(16,2,10,13) -139.0933 -DE/DX = 0.0 ! ! D58 D(1,2,11,6) -153.5143 -DE/DX = -0.0001 ! ! D59 D(1,2,11,7) -95.4508 -DE/DX = 0.0001 ! ! D60 D(1,2,11,14) -122.6244 -DE/DX = 0.0001 ! ! D61 D(5,2,11,6) 83.229 -DE/DX = -0.0002 ! ! D62 D(5,2,11,7) 141.2924 -DE/DX = 0.0 ! ! D63 D(5,2,11,14) 114.1188 -DE/DX = 0.0 ! ! D64 D(9,2,11,6) -177.2659 -DE/DX = -0.0001 ! ! D65 D(9,2,11,7) -119.2025 -DE/DX = 0.0001 ! ! D66 D(9,2,11,14) -146.3761 -DE/DX = 0.0001 ! ! D67 D(16,2,11,6) 156.714 -DE/DX = -0.0001 ! ! D68 D(16,2,11,7) -145.2226 -DE/DX = 0.0001 ! ! D69 D(16,2,11,14) -172.3962 -DE/DX = 0.0001 ! ! D70 D(9,2,16,1) 54.7018 -DE/DX = -0.0003 ! ! D71 D(6,3,10,1) -146.3594 -DE/DX = 0.0001 ! ! D72 D(6,3,10,8) -172.3777 -DE/DX = 0.0001 ! ! D73 D(6,3,10,9) -122.6284 -DE/DX = 0.0001 ! ! D74 D(6,3,10,13) 114.0693 -DE/DX = 0.0 ! ! D75 D(14,3,10,1) -177.2653 -DE/DX = -0.0001 ! ! D76 D(14,3,10,8) 156.7165 -DE/DX = -0.0001 ! ! D77 D(14,3,10,9) -153.5342 -DE/DX = -0.0001 ! ! D78 D(14,3,10,13) 83.1634 -DE/DX = -0.0002 ! ! D79 D(15,3,10,1) -119.1932 -DE/DX = 0.0001 ! ! D80 D(15,3,10,8) -145.2115 -DE/DX = 0.0001 ! ! D81 D(15,3,10,9) -95.4621 -DE/DX = 0.0001 ! ! D82 D(15,3,10,13) 141.2355 -DE/DX = 0.0 ! ! D83 D(11,3,15,2) 115.7807 -DE/DX = 0.0002 ! ! D84 D(3,7,10,11) 54.0058 -DE/DX = -0.0004 ! ! D85 D(1,8,9,10) 115.4682 -DE/DX = 0.0001 ! ! D86 D(4,9,10,3) -22.5451 -DE/DX = -0.0002 ! ! D87 D(4,9,10,7) -2.9353 -DE/DX = -0.0001 ! ! D88 D(4,9,10,11) -70.9931 -DE/DX = 0.0004 ! ! D89 D(4,9,10,13) 93.5692 -DE/DX = -0.0001 ! ! D90 D(12,9,10,3) -129.9096 -DE/DX = -0.0005 ! ! D91 D(12,9,10,7) -110.2998 -DE/DX = -0.0004 ! ! D92 D(12,9,10,11) -178.3576 -DE/DX = 0.0001 ! ! D93 D(12,9,10,13) -13.7953 -DE/DX = -0.0004 ! ! D94 D(16,9,10,3) 75.7498 -DE/DX = 0.0003 ! ! D95 D(16,9,10,7) 95.3596 -DE/DX = 0.0004 ! ! D96 D(16,9,10,11) 27.3019 -DE/DX = 0.0009 ! ! D97 D(16,9,10,13) -168.1358 -DE/DX = 0.0004 ! ! D98 D(1,10,11,6) 22.7962 -DE/DX = 0.0002 ! ! D99 D(1,10,11,14) 130.6064 -DE/DX = 0.0007 ! ! D100 D(1,10,11,15) -76.646 -DE/DX = -0.0005 ! ! D101 D(8,10,11,6) 3.3037 -DE/DX = 0.0 ! ! D102 D(8,10,11,14) 111.1139 -DE/DX = 0.0005 ! ! D103 D(8,10,11,15) -96.1385 -DE/DX = -0.0007 ! ! D104 D(9,10,11,6) 71.4057 -DE/DX = -0.0003 ! ! D105 D(9,10,11,14) 179.216 -DE/DX = 0.0002 ! ! D106 D(9,10,11,15) -28.0365 -DE/DX = -0.001 ! ! D107 D(13,10,11,6) -93.176 -DE/DX = 0.0002 ! ! D108 D(13,10,11,14) 14.6342 -DE/DX = 0.0007 ! ! D109 D(13,10,11,15) 167.3818 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991280 0.648951 0.049359 2 6 0 0.341785 0.599973 0.395140 3 6 0 1.257506 -0.155605 -0.316365 4 1 0 -1.671154 1.266328 0.606451 5 1 0 0.719193 1.348721 1.069464 6 1 0 2.291440 -0.159523 -0.024905 7 1 0 0.929912 -1.035004 -0.836632 8 1 0 -1.442431 -0.179086 -0.461979 9 6 0 -0.844556 1.874591 -1.790642 10 6 0 0.069055 1.119553 -2.493746 11 6 0 1.406033 1.067499 -2.139414 12 1 0 -1.880086 1.872543 -2.075999 13 1 0 -0.304270 0.371095 -3.170640 14 1 0 2.087115 0.457809 -2.703669 15 1 0 1.855062 1.902591 -1.637085 16 1 0 -0.520591 2.747575 -1.258093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378051 0.000000 3 C 2.416217 1.384082 0.000000 4 H 1.074120 2.130870 3.383864 0.000000 5 H 2.110926 1.075999 2.115018 2.436171 0.000000 6 H 3.381626 2.134110 1.074236 4.258381 2.438115 7 H 2.704009 2.129860 1.073004 3.760872 3.059371 8 H 1.072683 2.127207 2.703963 1.811927 3.058125 9 C 2.215699 2.794583 3.273202 2.607547 3.301826 10 C 2.795202 2.947881 2.789163 3.558242 3.629278 11 C 3.273074 2.788398 2.200352 4.128969 3.293590 12 H 2.608505 3.558465 4.129671 2.758022 4.113950 13 H 3.304175 3.631054 3.295973 4.115365 4.470091 14 H 4.134273 3.559354 2.600720 5.072985 4.111140 15 H 3.537989 2.848992 2.517448 4.227586 2.987035 16 H 2.516982 2.844128 3.532270 2.644695 2.985193 6 7 8 9 10 6 H 0.000000 7 H 1.810835 0.000000 8 H 3.759415 2.549700 0.000000 9 C 4.133995 3.539013 2.518013 0.000000 10 C 3.559522 2.851178 2.845897 1.378086 0.000000 11 C 2.600129 2.518819 3.532918 2.416235 1.384114 12 H 5.073254 4.229178 2.646845 1.074130 2.130882 13 H 4.112774 2.991306 2.989139 2.111115 1.075987 14 H 2.756560 2.655831 4.229481 3.381654 2.134137 15 H 2.653650 3.182152 4.072801 2.704126 2.129984 16 H 4.228414 4.073020 3.170005 1.072689 2.127198 11 12 13 14 15 11 C 0.000000 12 H 3.383888 0.000000 13 H 2.115075 2.436346 0.000000 14 H 1.074234 4.258418 2.438095 0.000000 15 H 1.073005 3.760967 3.059409 1.810757 0.000000 16 H 2.703934 1.811872 3.058151 3.759368 2.549776 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 1.078471 1.207803 0.252632 2 6 0 1.441620 0.001516 -0.305956 3 6 0 1.070828 -1.208401 0.254665 4 1 0 1.360043 2.129178 -0.222257 5 1 0 1.802964 -0.000348 -1.319466 6 1 0 1.361728 -2.129198 -0.215966 7 1 0 0.901426 -1.273654 1.312201 8 1 0 0.896485 1.276037 1.307560 9 6 0 -1.078901 1.207254 -0.252411 10 6 0 -1.442106 0.000727 0.305706 11 6 0 -1.069805 -1.208962 -0.254487 12 1 0 -1.361972 2.128453 0.221951 13 1 0 -1.805876 -0.001494 1.318334 14 1 0 -1.360828 -2.129961 0.215668 15 1 0 -0.898816 -1.274203 -1.311769 16 1 0 -0.895789 1.275567 -1.307146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5605571 3.6478165 2.3236116 ********************************************************************** 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 -- -11.17090 -11.17013 -11.16949 -11.16883 -11.15303 Alpha occ. eigenvalues -- -11.15301 -1.08915 -1.03974 -0.93951 -0.87974 Alpha occ. eigenvalues -- -0.75788 -0.74719 -0.65308 -0.63715 -0.60323 Alpha occ. eigenvalues -- -0.57910 -0.52966 -0.51283 -0.50408 -0.49589 Alpha occ. eigenvalues -- -0.47955 -0.30365 -0.29917 Alpha virt. eigenvalues -- 0.15618 0.16992 0.28187 0.28802 0.31333 Alpha virt. eigenvalues -- 0.31894 0.32716 0.32977 0.37689 0.38185 Alpha virt. eigenvalues -- 0.38747 0.38756 0.41739 0.53976 0.53997 Alpha virt. eigenvalues -- 0.58269 0.58680 0.87478 0.88075 0.88578 Alpha virt. eigenvalues -- 0.93192 0.98243 0.99738 1.06131 1.07133 Alpha virt. eigenvalues -- 1.07213 1.08291 1.11542 1.13294 1.18200 Alpha virt. eigenvalues -- 1.24192 1.30040 1.30365 1.31635 1.33913 Alpha virt. eigenvalues -- 1.34761 1.38100 1.40381 1.41042 1.43295 Alpha virt. eigenvalues -- 1.46198 1.51162 1.60755 1.64670 1.65747 Alpha virt. eigenvalues -- 1.75765 1.86038 1.97117 2.23093 2.26090 Alpha virt. eigenvalues -- 2.65734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301870 0.446340 -0.105732 0.390036 -0.040978 0.003062 2 C 0.446340 5.271830 0.436253 -0.046355 0.405814 -0.046021 3 C -0.105732 0.436253 5.301678 0.003041 -0.040729 0.389539 4 H 0.390036 -0.046355 0.003041 0.470480 -0.002133 -0.000058 5 H -0.040978 0.405814 -0.040729 -0.002133 0.464068 -0.002126 6 H 0.003062 -0.046021 0.389539 -0.000058 -0.002126 0.471297 7 H 0.000626 -0.051681 0.396706 -0.000016 0.002189 -0.023614 8 H 0.397499 -0.051773 0.000547 -0.023540 0.002196 -0.000015 9 C 0.089293 -0.035064 -0.016723 -0.006078 0.000115 0.000123 10 C -0.034985 -0.037847 -0.036048 0.000486 0.000026 0.000504 11 C -0.016729 -0.036148 0.103421 0.000118 0.000145 -0.006795 12 H -0.006046 0.000486 0.000118 -0.000050 -0.000007 0.000000 13 H 0.000114 0.000025 0.000144 -0.000007 0.000003 -0.000007 14 H 0.000123 0.000505 -0.006766 0.000000 -0.000007 -0.000032 15 H 0.000319 -0.003604 -0.011790 -0.000005 0.000262 -0.000227 16 H -0.011352 -0.003726 0.000312 -0.000245 0.000263 -0.000005 7 8 9 10 11 12 1 C 0.000626 0.397499 0.089293 -0.034985 -0.016729 -0.006046 2 C -0.051681 -0.051773 -0.035064 -0.037847 -0.036148 0.000486 3 C 0.396706 0.000547 -0.016723 -0.036048 0.103421 0.000118 4 H -0.000016 -0.023540 -0.006078 0.000486 0.000118 -0.000050 5 H 0.002189 0.002196 0.000115 0.000026 0.000145 -0.000007 6 H -0.023614 -0.000015 0.000123 0.000504 -0.006795 0.000000 7 H 0.470117 0.001812 0.000319 -0.003570 -0.011719 -0.000005 8 H 0.001812 0.468799 -0.011292 -0.003695 0.000313 -0.000243 9 C 0.000319 -0.011292 5.301855 0.446311 -0.105708 0.390035 10 C -0.003570 -0.003695 0.446311 5.271689 0.436258 -0.046345 11 C -0.011719 0.000313 -0.105708 0.436258 5.301664 0.003041 12 H -0.000005 -0.000243 0.390035 -0.046345 0.003041 0.470500 13 H 0.000258 0.000259 -0.040937 0.405814 -0.040710 -0.002133 14 H -0.000225 -0.000005 0.003061 -0.046009 0.389541 -0.000058 15 H 0.000512 0.000002 0.000634 -0.051675 0.396730 -0.000016 16 H 0.000002 0.000507 0.397528 -0.051791 0.000551 -0.023552 13 14 15 16 1 C 0.000114 0.000123 0.000319 -0.011352 2 C 0.000025 0.000505 -0.003604 -0.003726 3 C 0.000144 -0.006766 -0.011790 0.000312 4 H -0.000007 0.000000 -0.000005 -0.000245 5 H 0.000003 -0.000007 0.000262 0.000263 6 H -0.000007 -0.000032 -0.000227 -0.000005 7 H 0.000258 -0.000225 0.000512 0.000002 8 H 0.000259 -0.000005 0.000002 0.000507 9 C -0.040937 0.003061 0.000634 0.397528 10 C 0.405814 -0.046009 -0.051675 -0.051791 11 C -0.040710 0.389541 0.396730 0.000551 12 H -0.002133 -0.000058 -0.000016 -0.023552 13 H 0.463961 -0.002125 0.002187 0.002194 14 H -0.002125 0.471299 -0.023626 -0.000015 15 H 0.002187 -0.023626 0.470178 0.001810 16 H 0.002194 -0.000015 0.001810 0.468878 Mulliken atomic charges: 1 1 C -0.413462 2 C -0.249034 3 C -0.413971 4 H 0.214324 5 H 0.210899 6 H 0.214374 7 H 0.218289 8 H 0.218630 9 C -0.413473 10 C -0.249122 11 C -0.413972 12 H 0.214273 13 H 0.210960 14 H 0.214339 15 H 0.218308 16 H 0.218639 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019491 2 C -0.038135 3 C 0.018692 9 C 0.019440 10 C -0.038163 11 C 0.018675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.8489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9548 YY= -35.6234 ZZ= -36.5994 XY= -0.0032 XZ= -1.9056 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2289 YY= 3.1025 ZZ= 2.1265 XY= -0.0032 XZ= -1.9056 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0233 YYY= 0.1248 ZZZ= -0.0007 XYY= -0.0007 XXY= -0.1519 XXZ= 0.0188 XZZ= 0.0070 YZZ= 0.0183 YYZ= -0.0025 XYZ= -0.0327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.6956 YYYY= -307.7662 ZZZZ= -87.1065 XXXY= -0.0237 XXXZ= -13.6144 YYYX= -0.0087 YYYZ= -0.0038 ZZZX= -2.6002 ZZZY= -0.0014 XXYY= -116.6454 XXZZ= -79.0091 YYZZ= -68.7606 XXYZ= -0.0030 YYXZ= -4.1434 ZZXY= -0.0012 N-N= 2.275403404102D+02 E-N=-9.933502468576D+02 KE= 2.311117772044D+02 1|1|UNPC-CHWS-281|FOpt|RHF|3-21G|C6H10|AM4010|27-Nov-2012|0||# opt=mod redundant hf/3-21g geom=connectivity||Chair_ts_opt_c||0,1|C,-0.9912799 079,0.6489511572,0.0493586189|C,0.3417850599,0.5999725248,0.3951395923 |C,1.2575064598,-0.1556052774,-0.3163653254|H,-1.6711538561,1.26632800 77,0.6064508503|H,0.7191928367,1.3487209142,1.0694643122|H,2.291439773 8,-0.1595225334,-0.0249054681|H,0.9299122063,-1.0350040106,-0.83663189 22|H,-1.4424306993,-0.1790863773,-0.4619786055|C,-0.8445558562,1.87459 10528,-1.7906416377|C,0.0690550811,1.1195534166,-2.4937455281|C,1.4060 329196,1.0674986482,-2.1394135756|H,-1.8800860402,1.8725429037,-2.0759 991492|H,-0.3042702414,0.3710945459,-3.1706396306|H,2.0871153238,0.457 8094672,-2.7036688354|H,1.8550615818,1.9025907018,-1.6370851993|H,-0.5 205907318,2.7475746888,-1.2580930266||Version=EM64W-G09RevC.01|State=1 -A|HF=-231.6148681|RMSD=9.334e-009|RMSF=3.435e-003|Dipole=-0.0000654,0 .0001253,-0.0000789|Quadrupole=2.2261477,0.0369239,-2.2630716,-0.35815 75,0.3015034,2.8662188|PG=C01 [X(C6H10)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:39:48 2012.