Entering Link 1 = C:\G09W\l1.exe PID= 588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\chairfrozen3.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 Frozen 3 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02339 -0.26915 -1.14564 H -1.93183 -0.21733 -1.74018 H -1.297 -0.6442 -0.16505 C -0.0492 -1.21314 -1.80511 C 0.37568 -2.34387 -1.28372 H 0.304 -0.90681 -2.77515 H 1.06948 -2.97982 -1.79962 H 0.04964 -2.68051 -0.31671 C 0.55453 0.91954 -0.26604 H 0.98252 1.83658 0.13057 H 0.71254 0.92412 -1.3394 C 1.25352 -0.26518 0.35276 C 1.97987 -1.14144 -0.30718 H 1.12711 -0.37022 1.41697 H 2.45803 -1.96632 0.18565 H 2.12525 -1.07245 -1.36965 The following ModRedundant input section has been read: B 1 9 2.2000 F B 5 13 2.2000 F Iteration 1 RMS(Cart)= 0.00239388 RMS(Int)= 0.00572159 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00572158 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00572158 Iteration 1 RMS(Cart)= 0.00161289 RMS(Int)= 0.00404697 Iteration 2 RMS(Cart)= 0.00109686 RMS(Int)= 0.00443368 Iteration 3 RMS(Cart)= 0.00075462 RMS(Int)= 0.00509334 Iteration 4 RMS(Cart)= 0.00052630 RMS(Int)= 0.00569731 Iteration 5 RMS(Cart)= 0.00037271 RMS(Int)= 0.00618273 Iteration 6 RMS(Cart)= 0.00026822 RMS(Int)= 0.00655741 Iteration 7 RMS(Cart)= 0.00019612 RMS(Int)= 0.00684270 Iteration 8 RMS(Cart)= 0.00014552 RMS(Int)= 0.00705911 Iteration 9 RMS(Cart)= 0.00010937 RMS(Int)= 0.00722331 Iteration 10 RMS(Cart)= 0.00008307 RMS(Int)= 0.00734812 Iteration 11 RMS(Cart)= 0.00006361 RMS(Int)= 0.00744323 Iteration 12 RMS(Cart)= 0.00004902 RMS(Int)= 0.00751590 Iteration 13 RMS(Cart)= 0.00003794 RMS(Int)= 0.00757156 Iteration 14 RMS(Cart)= 0.00002947 RMS(Int)= 0.00761428 Iteration 15 RMS(Cart)= 0.00002293 RMS(Int)= 0.00764716 Iteration 16 RMS(Cart)= 0.00001788 RMS(Int)= 0.00767250 Iteration 17 RMS(Cart)= 0.00001395 RMS(Int)= 0.00769206 Iteration 18 RMS(Cart)= 0.00001089 RMS(Int)= 0.00770719 Iteration 19 RMS(Cart)= 0.00000851 RMS(Int)= 0.00771890 Iteration 20 RMS(Cart)= 0.00000665 RMS(Int)= 0.00772798 Iteration 21 RMS(Cart)= 0.00000519 RMS(Int)= 0.00773502 Iteration 22 RMS(Cart)= 0.00000406 RMS(Int)= 0.00774049 Iteration 23 RMS(Cart)= 0.00000317 RMS(Int)= 0.00774474 Iteration 24 RMS(Cart)= 0.00000248 RMS(Int)= 0.00774805 Iteration 25 RMS(Cart)= 0.00000193 RMS(Int)= 0.00775062 Iteration 26 RMS(Cart)= 0.00000151 RMS(Int)= 0.00775263 Iteration 27 RMS(Cart)= 0.00000118 RMS(Int)= 0.00775419 Iteration 28 RMS(Cart)= 0.00000092 RMS(Int)= 0.00775540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 estimate D2E/DX2 ! ! R2 R(1,3) 1.0831 estimate D2E/DX2 ! ! R3 R(1,4) 1.5011 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,11) 2.1315 estimate D2E/DX2 ! ! R6 R(1,12) 2.7376 estimate D2E/DX2 ! ! R7 R(3,9) 2.4445 estimate D2E/DX2 ! ! R8 R(3,12) 2.6317 estimate D2E/DX2 ! ! R9 R(4,5) 1.3138 estimate D2E/DX2 ! ! R10 R(4,6) 1.0768 estimate D2E/DX2 ! ! R11 R(4,9) 2.7119 estimate D2E/DX2 ! ! R12 R(4,11) 2.3173 estimate D2E/DX2 ! ! R13 R(4,12) 2.6884 estimate D2E/DX2 ! ! R14 R(4,13) 2.5111 estimate D2E/DX2 ! ! R15 R(4,16) 2.2198 estimate D2E/DX2 ! ! R16 R(5,7) 1.0806 estimate D2E/DX2 ! ! R17 R(5,8) 1.0768 estimate D2E/DX2 ! ! R18 R(5,13) 2.2 Frozen ! ! R19 R(5,15) 2.5579 estimate D2E/DX2 ! ! R20 R(5,16) 2.1483 estimate D2E/DX2 ! ! R21 R(7,13) 2.5155 estimate D2E/DX2 ! ! R22 R(8,13) 2.4486 estimate D2E/DX2 ! ! R23 R(9,10) 1.0869 estimate D2E/DX2 ! ! R24 R(9,11) 1.0896 estimate D2E/DX2 ! ! R25 R(9,12) 1.5021 estimate D2E/DX2 ! ! R26 R(12,13) 1.3183 estimate D2E/DX2 ! ! R27 R(12,14) 1.0768 estimate D2E/DX2 ! ! R28 R(13,15) 1.0804 estimate D2E/DX2 ! ! R29 R(13,16) 1.0749 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.0435 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5529 estimate D2E/DX2 ! ! A3 A(2,1,9) 144.1504 estimate D2E/DX2 ! ! A4 A(2,1,11) 127.9384 estimate D2E/DX2 ! ! A5 A(3,1,4) 110.0041 estimate D2E/DX2 ! ! A6 A(3,1,11) 117.9398 estimate D2E/DX2 ! ! A7 A(11,1,12) 50.071 estimate D2E/DX2 ! ! A8 A(1,4,5) 124.9373 estimate D2E/DX2 ! ! A9 A(1,4,6) 115.2554 estimate D2E/DX2 ! ! A10 A(1,4,13) 104.8526 estimate D2E/DX2 ! ! A11 A(1,4,16) 121.3935 estimate D2E/DX2 ! ! A12 A(5,4,6) 119.8068 estimate D2E/DX2 ! ! A13 A(5,4,9) 111.581 estimate D2E/DX2 ! ! A14 A(5,4,11) 126.618 estimate D2E/DX2 ! ! A15 A(5,4,12) 79.4878 estimate D2E/DX2 ! ! A16 A(6,4,9) 102.5484 estimate D2E/DX2 ! ! A17 A(6,4,11) 79.2609 estimate D2E/DX2 ! ! A18 A(6,4,12) 117.7284 estimate D2E/DX2 ! ! A19 A(6,4,13) 105.4186 estimate D2E/DX2 ! ! A20 A(6,4,16) 80.6562 estimate D2E/DX2 ! ! A21 A(9,4,13) 57.1841 estimate D2E/DX2 ! ! A22 A(9,4,16) 67.5567 estimate D2E/DX2 ! ! A23 A(11,4,12) 49.7534 estimate D2E/DX2 ! ! A24 A(11,4,13) 65.8943 estimate D2E/DX2 ! ! A25 A(11,4,16) 65.2615 estimate D2E/DX2 ! ! A26 A(12,4,16) 49.445 estimate D2E/DX2 ! ! A27 A(4,5,7) 121.7577 estimate D2E/DX2 ! ! A28 A(4,5,8) 122.0844 estimate D2E/DX2 ! ! A29 A(4,5,15) 112.2311 estimate D2E/DX2 ! ! A30 A(7,5,8) 116.1468 estimate D2E/DX2 ! ! A31 A(7,5,15) 80.6824 estimate D2E/DX2 ! ! A32 A(7,5,16) 78.7537 estimate D2E/DX2 ! ! A33 A(8,5,15) 77.2474 estimate D2E/DX2 ! ! A34 A(8,5,16) 118.3759 estimate D2E/DX2 ! ! A35 A(15,5,16) 44.7647 estimate D2E/DX2 ! ! A36 A(1,9,10) 154.3288 estimate D2E/DX2 ! ! A37 A(3,9,4) 48.4661 estimate D2E/DX2 ! ! A38 A(3,9,10) 146.4543 estimate D2E/DX2 ! ! A39 A(3,9,11) 97.7366 estimate D2E/DX2 ! ! A40 A(4,9,10) 164.405 estimate D2E/DX2 ! ! A41 A(10,9,11) 108.0916 estimate D2E/DX2 ! ! A42 A(10,9,12) 109.9187 estimate D2E/DX2 ! ! A43 A(11,9,12) 109.7063 estimate D2E/DX2 ! ! A44 A(1,12,13) 100.0441 estimate D2E/DX2 ! ! A45 A(1,12,14) 116.6152 estimate D2E/DX2 ! ! A46 A(3,12,4) 47.1978 estimate D2E/DX2 ! ! A47 A(3,12,13) 109.3554 estimate D2E/DX2 ! ! A48 A(3,12,14) 94.0882 estimate D2E/DX2 ! ! A49 A(4,12,14) 134.6229 estimate D2E/DX2 ! ! A50 A(9,12,13) 125.2308 estimate D2E/DX2 ! ! A51 A(9,12,14) 115.0606 estimate D2E/DX2 ! ! A52 A(13,12,14) 119.7065 estimate D2E/DX2 ! ! A53 A(4,13,7) 49.2586 estimate D2E/DX2 ! ! A54 A(4,13,8) 49.9505 estimate D2E/DX2 ! ! A55 A(4,13,15) 127.9793 estimate D2E/DX2 ! ! A56 A(5,13,12) 100.7974 estimate D2E/DX2 ! ! A57 A(7,13,8) 43.2639 estimate D2E/DX2 ! ! A58 A(7,13,12) 126.1616 estimate D2E/DX2 ! ! A59 A(7,13,15) 82.8175 estimate D2E/DX2 ! ! A60 A(7,13,16) 61.1911 estimate D2E/DX2 ! ! A61 A(8,13,12) 89.406 estimate D2E/DX2 ! ! A62 A(8,13,15) 82.6549 estimate D2E/DX2 ! ! A63 A(8,13,16) 98.9872 estimate D2E/DX2 ! ! A64 A(12,13,15) 121.6142 estimate D2E/DX2 ! ! A65 A(12,13,16) 121.9882 estimate D2E/DX2 ! ! A66 A(15,13,16) 116.387 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -116.1691 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 63.5766 estimate D2E/DX2 ! ! D3 D(2,1,4,13) 178.9955 estimate D2E/DX2 ! ! D4 D(2,1,4,16) 158.0259 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 2.4572 estimate D2E/DX2 ! ! D6 D(3,1,4,6) -177.7971 estimate D2E/DX2 ! ! D7 D(3,1,4,13) -62.3782 estimate D2E/DX2 ! ! D8 D(3,1,4,16) -83.3478 estimate D2E/DX2 ! ! D9 D(2,1,9,10) 23.5788 estimate D2E/DX2 ! ! D10 D(11,1,12,13) -90.0975 estimate D2E/DX2 ! ! D11 D(11,1,12,14) 139.2345 estimate D2E/DX2 ! ! D12 D(1,3,9,12) -120.2626 estimate D2E/DX2 ! ! D13 D(1,4,5,7) 178.7094 estimate D2E/DX2 ! ! D14 D(1,4,5,8) -0.0247 estimate D2E/DX2 ! ! D15 D(1,4,5,15) -88.5797 estimate D2E/DX2 ! ! D16 D(6,4,5,7) -1.0256 estimate D2E/DX2 ! ! D17 D(6,4,5,8) -179.7597 estimate D2E/DX2 ! ! D18 D(6,4,5,15) 91.6853 estimate D2E/DX2 ! ! D19 D(9,4,5,7) -120.7519 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 60.514 estimate D2E/DX2 ! ! D21 D(9,4,5,15) -28.041 estimate D2E/DX2 ! ! D22 D(11,4,5,7) -100.1263 estimate D2E/DX2 ! ! D23 D(11,4,5,8) 81.1395 estimate D2E/DX2 ! ! D24 D(11,4,5,15) -7.4155 estimate D2E/DX2 ! ! D25 D(12,4,5,7) -117.0704 estimate D2E/DX2 ! ! D26 D(12,4,5,8) 64.1955 estimate D2E/DX2 ! ! D27 D(12,4,5,15) -24.3595 estimate D2E/DX2 ! ! D28 D(5,4,9,3) -84.5018 estimate D2E/DX2 ! ! D29 D(5,4,9,10) 110.0419 estimate D2E/DX2 ! ! D30 D(6,4,9,3) 146.0284 estimate D2E/DX2 ! ! D31 D(6,4,9,10) -19.4279 estimate D2E/DX2 ! ! D32 D(13,4,9,3) -113.569 estimate D2E/DX2 ! ! D33 D(13,4,9,10) 80.9747 estimate D2E/DX2 ! ! D34 D(16,4,9,3) -139.749 estimate D2E/DX2 ! ! D35 D(16,4,9,10) 54.7947 estimate D2E/DX2 ! ! D36 D(9,4,11,1) -59.7469 estimate D2E/DX2 ! ! D37 D(5,4,12,3) -102.2404 estimate D2E/DX2 ! ! D38 D(5,4,12,14) -63.2682 estimate D2E/DX2 ! ! D39 D(6,4,12,3) 139.4905 estimate D2E/DX2 ! ! D40 D(6,4,12,14) 178.4626 estimate D2E/DX2 ! ! D41 D(11,4,12,3) 95.606 estimate D2E/DX2 ! ! D42 D(11,4,12,14) 134.5781 estimate D2E/DX2 ! ! D43 D(16,4,12,3) -174.2371 estimate D2E/DX2 ! ! D44 D(16,4,12,14) -135.265 estimate D2E/DX2 ! ! D45 D(1,4,13,7) 150.811 estimate D2E/DX2 ! ! D46 D(1,4,13,8) 92.9178 estimate D2E/DX2 ! ! D47 D(1,4,13,15) 122.6771 estimate D2E/DX2 ! ! D48 D(6,4,13,7) -87.1146 estimate D2E/DX2 ! ! D49 D(6,4,13,8) -145.0078 estimate D2E/DX2 ! ! D50 D(6,4,13,15) -115.2485 estimate D2E/DX2 ! ! D51 D(9,4,13,7) 177.703 estimate D2E/DX2 ! ! D52 D(9,4,13,8) 119.8099 estimate D2E/DX2 ! ! D53 D(9,4,13,15) 149.5692 estimate D2E/DX2 ! ! D54 D(11,4,13,7) -157.5322 estimate D2E/DX2 ! ! D55 D(11,4,13,8) 144.5746 estimate D2E/DX2 ! ! D56 D(11,4,13,15) 174.3339 estimate D2E/DX2 ! ! D57 D(13,5,16,4) -112.1708 estimate D2E/DX2 ! ! D58 D(10,9,12,13) -115.8472 estimate D2E/DX2 ! ! D59 D(10,9,12,14) 63.6228 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 2.8796 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -177.6504 estimate D2E/DX2 ! ! D62 D(1,12,13,5) -24.835 estimate D2E/DX2 ! ! D63 D(1,12,13,7) -23.8886 estimate D2E/DX2 ! ! D64 D(1,12,13,8) -48.44 estimate D2E/DX2 ! ! D65 D(1,12,13,15) -129.4354 estimate D2E/DX2 ! ! D66 D(1,12,13,16) 51.7967 estimate D2E/DX2 ! ! D67 D(3,12,13,5) -2.866 estimate D2E/DX2 ! ! D68 D(3,12,13,7) -1.9196 estimate D2E/DX2 ! ! D69 D(3,12,13,8) -26.471 estimate D2E/DX2 ! ! D70 D(3,12,13,15) -107.4664 estimate D2E/DX2 ! ! D71 D(3,12,13,16) 73.7657 estimate D2E/DX2 ! ! D72 D(9,12,13,5) -76.7154 estimate D2E/DX2 ! ! D73 D(9,12,13,7) -75.769 estimate D2E/DX2 ! ! D74 D(9,12,13,8) -100.3204 estimate D2E/DX2 ! ! D75 D(9,12,13,15) 178.6842 estimate D2E/DX2 ! ! D76 D(9,12,13,16) -0.0837 estimate D2E/DX2 ! ! D77 D(14,12,13,5) 103.8373 estimate D2E/DX2 ! ! D78 D(14,12,13,7) 104.7837 estimate D2E/DX2 ! ! D79 D(14,12,13,8) 80.2323 estimate D2E/DX2 ! ! D80 D(14,12,13,15) -0.7631 estimate D2E/DX2 ! ! D81 D(14,12,13,16) -179.531 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 -1.035321 -0.279314 -1.155555 2 1 0 -1.942022 -0.234752 -1.753337 3 1 0 -1.300016 -0.646083 -0.171416 4 6 0 -0.051889 -1.210286 -1.803140 5 6 0 0.382978 -2.331753 -1.274571 6 1 0 0.298369 -0.905277 -2.774659 7 1 0 1.077357 -2.974700 -1.796270 8 1 0 0.054416 -2.673558 -0.307771 9 6 0 0.568106 0.928289 -0.255155 10 1 0 1.000251 1.843202 0.141852 11 1 0 0.713296 0.926326 -1.335077 12 6 0 1.251163 -0.264852 0.349907 13 6 0 1.969668 -1.148002 -0.314758 14 1 0 1.128416 -0.369426 1.414594 15 1 0 2.453687 -1.975065 0.184127 16 1 0 2.122286 -1.074952 -1.376278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086939 0.000000 3 H 1.083103 1.756087 0.000000 4 C 1.501070 2.127616 2.130415 0.000000 5 C 2.497647 3.167374 2.625053 1.313843 0.000000 6 H 2.189076 2.551872 3.065761 1.076829 2.071776 7 H 3.484111 4.077476 3.703311 2.094852 1.080608 8 H 2.763814 3.467449 2.442076 2.094897 1.076794 9 C 2.200001 3.146102 2.444491 2.711854 3.420724 10 H 3.214326 4.070209 3.403807 3.770117 4.451688 11 H 2.131539 2.928097 2.807134 2.317261 3.275339 12 C 2.737633 3.823738 2.631659 2.688383 2.768529 13 C 3.239061 4.266715 3.311087 2.511146 2.200021 14 H 3.360884 4.413787 2.913631 3.529019 3.411453 15 H 4.104083 5.109277 3.997860 3.288165 2.557902 16 H 3.263777 4.167338 3.653460 2.219812 2.148275 6 7 8 9 10 6 H 0.000000 7 H 2.417971 0.000000 8 H 3.044974 1.831044 0.000000 9 C 3.127718 4.227020 3.638674 0.000000 10 H 4.068514 5.193693 4.636581 1.086936 0.000000 11 H 2.366290 3.945028 3.801137 1.089640 1.761910 12 C 3.328795 3.461151 2.768864 1.502082 2.133104 13 C 2.983835 2.515536 2.448583 2.505776 3.177351 14 H 4.304179 4.135179 3.070674 2.187709 2.555781 15 H 3.813693 2.610656 2.546833 3.489677 4.085758 16 H 2.304546 2.208464 2.823709 2.772249 3.475529 11 12 13 14 15 11 H 0.000000 12 C 2.132457 0.000000 13 C 2.631037 1.318326 0.000000 14 H 3.067896 1.076829 2.074739 0.000000 15 H 3.708774 2.097230 1.080367 2.418361 0.000000 16 H 2.447869 2.096385 1.074920 3.045408 1.831637 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 -0.607977 1.535154 0.283300 2 1 0 -1.323340 2.352322 0.239397 3 1 0 -0.405150 1.322487 1.325771 4 6 0 -1.188644 0.322725 -0.384574 5 6 0 -1.459292 -0.812071 0.219720 6 1 0 -1.388809 0.429637 -1.437220 7 1 0 -1.896804 -1.647319 -0.308160 8 1 0 -1.277531 -0.957795 1.271011 9 6 0 1.447905 0.935897 -0.220925 10 1 0 2.495516 1.120995 -0.443816 11 1 0 0.884178 1.021303 -1.149490 12 6 0 1.281772 -0.444590 0.347324 13 6 0 0.607330 -1.424684 -0.220589 14 1 0 1.773523 -0.611781 1.290610 15 1 0 0.542896 -2.403917 0.231235 16 1 0 0.108961 -1.300520 -1.164869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041077 3.8226842 2.3836541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0216252776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.481466133 A.U. after 14 cycles Convg = 0.9133D-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 -- -11.18769 -11.18000 -11.17673 -11.16584 -11.16536 Alpha occ. eigenvalues -- -11.15456 -1.10477 -1.03662 -0.94497 -0.87733 Alpha occ. eigenvalues -- -0.76408 -0.75394 -0.65452 -0.63005 -0.60822 Alpha occ. eigenvalues -- -0.57819 -0.55972 -0.50635 -0.48650 -0.47960 Alpha occ. eigenvalues -- -0.43842 -0.30845 -0.29730 Alpha virt. eigenvalues -- 0.10811 0.15524 0.26431 0.27856 0.29484 Alpha virt. eigenvalues -- 0.31392 0.31915 0.33630 0.35231 0.37246 Alpha virt. eigenvalues -- 0.37587 0.39734 0.42283 0.50728 0.52567 Alpha virt. eigenvalues -- 0.59431 0.61599 0.88584 0.91685 0.93230 Alpha virt. eigenvalues -- 0.95069 0.98484 1.02994 1.03957 1.04883 Alpha virt. eigenvalues -- 1.09112 1.12419 1.14333 1.15105 1.17841 Alpha virt. eigenvalues -- 1.19715 1.28078 1.29654 1.31698 1.33113 Alpha virt. eigenvalues -- 1.34525 1.35185 1.37338 1.38392 1.42064 Alpha virt. eigenvalues -- 1.44701 1.45243 1.53009 1.63539 1.71090 Alpha virt. eigenvalues -- 1.73179 1.93555 2.12862 2.18710 2.27636 Alpha virt. eigenvalues -- 2.68098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392218 0.381479 0.383460 0.340177 -0.082994 -0.036705 2 H 0.381479 0.472666 -0.031630 -0.049780 0.003306 -0.001676 3 H 0.383460 -0.031630 0.505447 -0.064013 -0.000228 0.002629 4 C 0.340177 -0.049780 -0.064013 5.432625 0.512486 0.399883 5 C -0.082994 0.003306 -0.000228 0.512486 5.409259 -0.052981 6 H -0.036705 -0.001676 0.002629 0.399883 -0.052981 0.465029 7 H 0.002652 -0.000093 0.000082 -0.054263 0.389038 -0.001425 8 H -0.001469 -0.000010 0.001946 -0.050034 0.399562 0.002160 9 C 0.141190 0.000451 -0.020504 -0.038890 0.001056 -0.000665 10 H 0.001780 0.000005 -0.000080 0.000442 0.000047 -0.000009 11 H -0.047723 -0.000142 0.002319 -0.014065 -0.000332 0.001825 12 C -0.036908 0.000386 -0.001148 -0.054090 -0.038895 0.001165 13 C -0.000685 0.000125 0.000352 -0.071380 -0.101669 0.000515 14 H -0.000574 -0.000006 0.000554 0.000167 0.000447 0.000003 15 H -0.000095 0.000000 0.000016 0.001671 0.004117 -0.000006 16 H 0.000352 -0.000022 0.000071 -0.022810 -0.030044 0.001233 7 8 9 10 11 12 1 C 0.002652 -0.001469 0.141190 0.001780 -0.047723 -0.036908 2 H -0.000093 -0.000010 0.000451 0.000005 -0.000142 0.000386 3 H 0.000082 0.001946 -0.020504 -0.000080 0.002319 -0.001148 4 C -0.054263 -0.050034 -0.038890 0.000442 -0.014065 -0.054090 5 C 0.389038 0.399562 0.001056 0.000047 -0.000332 -0.038895 6 H -0.001425 0.002160 -0.000665 -0.000009 0.001825 0.001165 7 H 0.458934 -0.020543 -0.000045 0.000000 0.000015 0.001256 8 H -0.020543 0.437228 0.000036 -0.000001 0.000046 -0.002268 9 C -0.000045 0.000036 5.384431 0.380757 0.392847 0.344369 10 H 0.000000 -0.000001 0.380757 0.461321 -0.033060 -0.046718 11 H 0.000015 0.000046 0.392847 -0.033060 0.538496 -0.066217 12 C 0.001256 -0.002268 0.344369 -0.046718 -0.066217 5.342293 13 C -0.000716 -0.006903 -0.087208 0.003892 -0.000304 0.500822 14 H -0.000006 0.000299 -0.035898 -0.001800 0.002697 0.403621 15 H -0.000330 -0.000795 0.002712 -0.000092 0.000103 -0.049081 16 H -0.001285 0.001352 -0.001697 -0.000020 0.001905 -0.051843 13 14 15 16 1 C -0.000685 -0.000574 -0.000095 0.000352 2 H 0.000125 -0.000006 0.000000 -0.000022 3 H 0.000352 0.000554 0.000016 0.000071 4 C -0.071380 0.000167 0.001671 -0.022810 5 C -0.101669 0.000447 0.004117 -0.030044 6 H 0.000515 0.000003 -0.000006 0.001233 7 H -0.000716 -0.000006 -0.000330 -0.001285 8 H -0.006903 0.000299 -0.000795 0.001352 9 C -0.087208 -0.035898 0.002712 -0.001697 10 H 0.003892 -0.001800 -0.000092 -0.000020 11 H -0.000304 0.002697 0.000103 0.001905 12 C 0.500822 0.403621 -0.049081 -0.051843 13 C 5.440906 -0.051349 0.385215 0.419050 14 H -0.051349 0.468308 -0.001703 0.002194 15 H 0.385215 -0.001703 0.460259 -0.022920 16 H 0.419050 0.002194 -0.022920 0.467603 Mulliken atomic charges: 1 1 C -0.436153 2 H 0.224942 3 H 0.220727 4 C -0.268126 5 C -0.412175 6 H 0.219026 7 H 0.226730 8 H 0.239395 9 C -0.462943 10 H 0.233538 11 H 0.221591 12 C -0.246745 13 C -0.430664 14 H 0.213046 15 H 0.220930 16 H 0.236881 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009515 4 C -0.049101 5 C 0.053950 9 C -0.007814 12 C -0.033698 13 C 0.027148 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.3239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8978 Y= -1.2761 Z= -0.1054 Tot= 1.5638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9141 YY= -38.9942 ZZ= -37.8376 XY= 0.8062 XZ= 0.9159 YZ= -0.9927 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6655 YY= 0.2544 ZZ= 1.4111 XY= 0.8062 XZ= 0.9159 YZ= -0.9927 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0276 YYY= -9.7044 ZZZ= 0.4960 XYY= -8.4818 XXY= 1.9273 XXZ= -0.6510 XZZ= -1.8431 YZZ= -1.3512 YYZ= 0.9460 XYZ= -2.7958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.5327 YYYY= -327.6134 ZZZZ= -92.0056 XXXY= 12.9347 XXXZ= 1.8363 YYYX= -7.4810 YYYZ= -2.2603 ZZZX= 4.1560 ZZZY= -2.3293 XXYY= -115.7199 XXZZ= -78.6572 YYZZ= -71.7350 XXYZ= -3.8271 YYXZ= 0.3908 ZZXY= 0.7723 N-N= 2.290216252776D+02 E-N=-9.959944564096D+02 KE= 2.311066840292D+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 0.029793678 -0.043985659 0.040727943 2 1 0.007859360 0.036146510 -0.003016253 3 1 -0.004522672 -0.003578901 -0.005328533 4 6 -0.065957972 0.019539016 -0.027243716 5 6 -0.010201749 -0.026212501 0.004586218 6 1 -0.000996404 -0.002396753 -0.001875411 7 1 -0.005451530 0.001176367 0.001066247 8 1 -0.003853686 -0.002130253 -0.007686748 9 6 0.025269938 -0.063651026 -0.063267884 10 1 -0.040397774 0.008800979 0.013375834 11 1 0.023863466 0.013704830 0.013919221 12 6 -0.007546067 0.053035079 0.022362351 13 6 0.026347316 -0.004469389 -0.002583646 14 1 0.002696357 -0.000586062 0.000374970 15 1 -0.000114968 0.003728666 -0.001451743 16 1 0.023212706 0.010879097 0.016041148 ------------------------------------------------------------------- Cartesian Forces: Max 0.065957972 RMS 0.024532700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025414602 RMS 0.006190454 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 --- 0.00745 0.02129 0.02425 0.02779 0.02936 Eigenvalues --- 0.03373 0.03514 0.03894 0.04146 0.04598 Eigenvalues --- 0.04854 0.05013 0.05204 0.05398 0.06136 Eigenvalues --- 0.06295 0.06559 0.06596 0.08137 0.08620 Eigenvalues --- 0.09167 0.10228 0.11166 0.12432 0.13280 Eigenvalues --- 0.13797 0.24010 0.25619 0.26908 0.27779 Eigenvalues --- 0.28527 0.28810 0.29609 0.30694 0.35169 Eigenvalues --- 0.35169 0.36380 0.36380 0.45295 0.50018 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.83542685D-02 EMin= 7.45353103D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.02127394 RMS(Int)= 0.00324165 Iteration 2 RMS(Cart)= 0.00161815 RMS(Int)= 0.00070640 Iteration 3 RMS(Cart)= 0.00002437 RMS(Int)= 0.00070576 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00070576 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00002894 Iteration 2 RMS(Cart)= 0.00000916 RMS(Int)= 0.00003194 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00003672 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00004079 Iteration 5 RMS(Cart)= 0.00000272 RMS(Int)= 0.00004383 Iteration 6 RMS(Cart)= 0.00000184 RMS(Int)= 0.00004601 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00004755 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05402 -0.00342 0.00000 -0.00615 -0.00615 2.04787 R2 2.04677 -0.00727 0.00000 -0.01945 -0.01948 2.02728 R3 2.83661 -0.01148 0.00000 -0.03946 -0.03926 2.79736 R4 4.15740 -0.01499 0.00000 0.00000 0.00002 4.15741 R5 4.02802 0.00658 0.00000 0.11753 0.11681 4.14484 R6 5.17338 -0.01177 0.00000 -0.00629 -0.00669 5.16668 R7 4.61942 -0.00465 0.00000 0.04193 0.04139 4.66081 R8 4.97311 -0.00327 0.00000 0.00978 0.00976 4.98288 R9 2.48280 0.01075 0.00000 0.01583 0.01591 2.49872 R10 2.03491 0.00069 0.00000 0.00120 0.00120 2.03611 R11 5.12466 -0.01401 0.00000 -0.02790 -0.02787 5.09679 R12 4.37899 0.00470 0.00000 0.04822 0.04971 4.42870 R13 5.08031 0.01023 0.00000 0.04895 0.04814 5.12845 R14 4.74538 0.01165 0.00000 0.04558 0.04537 4.79075 R15 4.19484 0.01390 0.00000 0.09842 0.09830 4.29314 R16 2.04205 -0.00538 0.00000 -0.00695 -0.00693 2.03512 R17 2.03485 -0.00586 0.00000 -0.00882 -0.00880 2.02605 R18 4.15744 0.01055 0.00000 0.00000 -0.00002 4.15742 R19 4.83373 0.00508 0.00000 0.00572 0.00573 4.83946 R20 4.05965 0.01176 0.00000 0.04386 0.04354 4.10319 R21 4.75367 0.00625 0.00000 0.00342 0.00326 4.75694 R22 4.62715 0.00755 0.00000 0.00220 0.00239 4.62954 R23 2.05401 -0.00377 0.00000 -0.00678 -0.00678 2.04723 R24 2.05912 -0.01648 0.00000 -0.02855 -0.02770 2.03142 R25 2.83852 -0.01455 0.00000 -0.04043 -0.03942 2.79910 R26 2.49127 0.01701 0.00000 0.02678 0.02676 2.51803 R27 2.03491 0.00012 0.00000 0.00021 0.00021 2.03512 R28 2.04160 -0.00494 0.00000 -0.00696 -0.00693 2.03466 R29 2.03131 -0.00887 0.00000 -0.01454 -0.01452 2.01679 A1 1.88572 -0.01054 0.00000 -0.00409 -0.00682 1.87889 A2 1.91206 0.02403 0.00000 0.09306 0.09192 2.00398 A3 2.51590 -0.02541 0.00000 -0.11548 -0.11436 2.40153 A4 2.23295 -0.00857 0.00000 -0.05452 -0.05496 2.17798 A5 1.91993 0.00615 0.00000 0.00412 0.00402 1.92396 A6 2.05844 0.00346 0.00000 0.01129 0.01076 2.06920 A7 0.87390 -0.00174 0.00000 -0.01328 -0.01337 0.86053 A8 2.18057 -0.00328 0.00000 -0.02056 -0.02067 2.15990 A9 2.01159 0.00320 0.00000 0.01551 0.01557 2.02715 A10 1.83002 -0.00381 0.00000 -0.01298 -0.01318 1.81684 A11 2.11872 -0.00513 0.00000 -0.01117 -0.01152 2.10719 A12 2.09102 0.00010 0.00000 0.00513 0.00499 2.09601 A13 1.94746 -0.00074 0.00000 -0.02123 -0.02095 1.92650 A14 2.20990 -0.00452 0.00000 -0.04148 -0.04139 2.16851 A15 1.38732 0.00164 0.00000 -0.01348 -0.01315 1.37417 A16 1.78981 -0.00129 0.00000 -0.00249 -0.00282 1.78699 A17 1.38336 0.00035 0.00000 -0.00304 -0.00274 1.38063 A18 2.05475 -0.00031 0.00000 0.00234 0.00215 2.05690 A19 1.83990 -0.00108 0.00000 0.00495 0.00486 1.84476 A20 1.40772 0.00210 0.00000 0.01239 0.01231 1.42002 A21 0.99805 -0.00112 0.00000 -0.01073 -0.01070 0.98735 A22 1.17909 -0.00316 0.00000 -0.01587 -0.01589 1.16319 A23 0.86836 -0.00481 0.00000 -0.01817 -0.01799 0.85037 A24 1.15007 -0.00465 0.00000 -0.02760 -0.02747 1.12260 A25 1.13903 -0.00493 0.00000 -0.03234 -0.03210 1.10693 A26 0.86298 -0.00074 0.00000 -0.00668 -0.00661 0.85637 A27 2.12507 -0.00133 0.00000 0.00003 0.00017 2.12524 A28 2.13077 -0.00035 0.00000 0.00232 0.00193 2.13271 A29 1.95880 -0.00272 0.00000 0.01505 0.01492 1.97372 A30 2.02714 0.00171 0.00000 -0.00287 -0.00299 2.02415 A31 1.40817 0.00083 0.00000 0.00477 0.00470 1.41288 A32 1.37451 0.00101 0.00000 0.00068 0.00079 1.37530 A33 1.34822 0.00134 0.00000 0.00338 0.00347 1.35170 A34 2.06605 -0.00319 0.00000 -0.00346 -0.00345 2.06260 A35 0.78129 -0.00430 0.00000 -0.01050 -0.01050 0.77079 A36 2.69355 -0.00291 0.00000 -0.02698 -0.02844 2.66510 A37 0.84589 0.00031 0.00000 -0.00957 -0.00961 0.83629 A38 2.55611 -0.01301 0.00000 -0.06306 -0.06220 2.49391 A39 1.70583 0.01022 0.00000 0.04913 0.04943 1.75525 A40 2.86941 0.01327 0.00000 0.07255 0.07251 2.94192 A41 1.88655 0.00393 0.00000 0.02220 0.02461 1.91116 A42 1.91844 -0.00895 0.00000 -0.01923 -0.02611 1.89233 A43 1.91474 0.00864 0.00000 0.01519 0.01416 1.92889 A44 1.74610 -0.00189 0.00000 -0.01063 -0.01046 1.73564 A45 2.03532 -0.00164 0.00000 -0.00730 -0.00737 2.02795 A46 0.82376 -0.00224 0.00000 -0.01478 -0.01464 0.80912 A47 1.90861 -0.00236 0.00000 -0.02208 -0.02188 1.88674 A48 1.64215 -0.00094 0.00000 -0.00169 -0.00169 1.64046 A49 2.34961 -0.00180 0.00000 -0.00532 -0.00540 2.34422 A50 2.18569 -0.00759 0.00000 -0.02400 -0.02429 2.16140 A51 2.00819 0.00624 0.00000 0.01991 0.02024 2.02842 A52 2.08927 0.00138 0.00000 0.00420 0.00408 2.09335 A53 0.85972 -0.00088 0.00000 -0.00277 -0.00271 0.85702 A54 0.87180 -0.00091 0.00000 -0.00281 -0.00291 0.86889 A55 2.23366 0.00001 0.00000 0.00386 0.00386 2.23752 A56 1.75925 -0.00196 0.00000 -0.00035 -0.00045 1.75880 A57 0.75510 -0.00292 0.00000 -0.00427 -0.00428 0.75081 A58 2.20194 -0.00385 0.00000 -0.00245 -0.00253 2.19941 A59 1.44544 0.00033 0.00000 0.00604 0.00605 1.45149 A60 1.06799 0.00220 0.00000 0.01664 0.01682 1.08480 A61 1.56043 -0.00062 0.00000 0.00222 0.00221 1.56264 A62 1.44260 0.00039 0.00000 0.00528 0.00530 1.44790 A63 1.72765 -0.00002 0.00000 0.02042 0.02038 1.74803 A64 2.12257 0.00193 0.00000 -0.00016 -0.00001 2.12255 A65 2.12909 -0.00151 0.00000 0.01119 0.01085 2.13994 A66 2.03134 -0.00041 0.00000 -0.01163 -0.01190 2.01944 D1 -2.02753 -0.01309 0.00000 -0.09317 -0.09346 -2.12100 D2 1.10962 -0.00867 0.00000 -0.07168 -0.07223 1.03739 D3 3.12406 -0.01080 0.00000 -0.06602 -0.06690 3.05716 D4 2.75807 -0.00658 0.00000 -0.05155 -0.05252 2.70555 D5 0.04289 -0.00765 0.00000 -0.03905 -0.03854 0.00435 D6 -3.10314 -0.00323 0.00000 -0.01756 -0.01730 -3.12045 D7 -1.08870 -0.00536 0.00000 -0.01190 -0.01197 -1.10068 D8 -1.45469 -0.00114 0.00000 0.00257 0.00240 -1.45229 D9 0.41153 0.00432 0.00000 0.09286 0.09264 0.50417 D10 -1.57250 0.00232 0.00000 0.01109 0.01117 -1.56133 D11 2.43010 0.00315 0.00000 0.01911 0.01904 2.44914 D12 -2.09898 -0.00661 0.00000 -0.04143 -0.04214 -2.14112 D13 3.11907 0.00435 0.00000 0.00183 0.00159 3.12066 D14 -0.00043 0.00292 0.00000 0.03186 0.03157 0.03114 D15 -1.54601 0.00307 0.00000 0.01745 0.01719 -1.52882 D16 -0.01790 -0.00026 0.00000 -0.02058 -0.02046 -0.03836 D17 -3.13740 -0.00170 0.00000 0.00944 0.00952 -3.12788 D18 1.60021 -0.00155 0.00000 -0.00497 -0.00486 1.59535 D19 -2.10752 0.00210 0.00000 -0.00234 -0.00204 -2.10955 D20 1.05617 0.00067 0.00000 0.02769 0.02795 1.08411 D21 -0.48941 0.00082 0.00000 0.01328 0.01356 -0.47585 D22 -1.74753 0.00231 0.00000 0.00843 0.00778 -1.73976 D23 1.41615 0.00087 0.00000 0.03845 0.03776 1.45391 D24 -0.12942 0.00102 0.00000 0.02405 0.02337 -0.10605 D25 -2.04326 -0.00081 0.00000 -0.01629 -0.01608 -2.05935 D26 1.12042 -0.00224 0.00000 0.01373 0.01390 1.13432 D27 -0.42515 -0.00209 0.00000 -0.00067 -0.00048 -0.42564 D28 -1.47483 0.00027 0.00000 0.00416 0.00437 -1.47046 D29 1.92059 0.00271 0.00000 0.05148 0.05180 1.97240 D30 2.54868 0.00149 0.00000 0.01257 0.01270 2.56137 D31 -0.33908 0.00393 0.00000 0.05989 0.06013 -0.27895 D32 -1.98215 0.00087 0.00000 0.01885 0.01918 -1.96298 D33 1.41328 0.00331 0.00000 0.06617 0.06661 1.47989 D34 -2.43908 0.00341 0.00000 0.02235 0.02262 -2.41646 D35 0.95635 0.00585 0.00000 0.06967 0.07006 1.02641 D36 -1.04278 0.00974 0.00000 0.05777 0.05769 -0.98509 D37 -1.78443 0.00168 0.00000 0.01660 0.01658 -1.76785 D38 -1.10424 -0.00238 0.00000 -0.01433 -0.01455 -1.11879 D39 2.43457 0.00077 0.00000 0.01732 0.01730 2.45187 D40 3.11476 -0.00329 0.00000 -0.01361 -0.01383 3.10093 D41 1.66864 0.00736 0.00000 0.05760 0.05794 1.72658 D42 2.34883 0.00330 0.00000 0.02667 0.02681 2.37564 D43 -3.04101 0.00439 0.00000 0.02820 0.02846 -3.01255 D44 -2.36082 0.00034 0.00000 -0.00272 -0.00267 -2.36349 D45 2.63215 -0.00317 0.00000 -0.01806 -0.01795 2.61420 D46 1.62172 0.00007 0.00000 -0.01474 -0.01462 1.60711 D47 2.14112 -0.00144 0.00000 -0.01760 -0.01776 2.12336 D48 -1.52044 -0.00191 0.00000 -0.00427 -0.00429 -1.52473 D49 -2.53086 0.00133 0.00000 -0.00095 -0.00096 -2.53182 D50 -2.01147 -0.00018 0.00000 -0.00382 -0.00411 -2.01557 D51 3.10150 -0.00078 0.00000 0.00416 0.00459 3.10609 D52 2.09108 0.00246 0.00000 0.00748 0.00792 2.09900 D53 2.61047 0.00095 0.00000 0.00462 0.00478 2.61525 D54 -2.74946 -0.00084 0.00000 0.01464 0.01470 -2.73476 D55 2.52330 0.00239 0.00000 0.01796 0.01803 2.54133 D56 3.04270 0.00089 0.00000 0.01510 0.01489 3.05759 D57 -1.95775 -0.00052 0.00000 0.00440 0.00475 -1.95300 D58 -2.02192 -0.01533 0.00000 -0.08407 -0.08232 -2.10424 D59 1.11043 -0.01100 0.00000 -0.06967 -0.06820 1.04223 D60 0.05026 -0.01069 0.00000 -0.05930 -0.05969 -0.00944 D61 -3.10058 -0.00635 0.00000 -0.04490 -0.04557 3.13703 D62 -0.43345 0.00006 0.00000 0.01162 0.01173 -0.42173 D63 -0.41693 0.00112 0.00000 0.01219 0.01236 -0.40457 D64 -0.84544 0.00193 0.00000 0.01298 0.01306 -0.83237 D65 -2.25907 0.00207 0.00000 0.00535 0.00544 -2.25364 D66 0.90402 0.00136 0.00000 0.03969 0.03994 0.94396 D67 -0.05002 -0.00074 0.00000 0.01081 0.01083 -0.03919 D68 -0.03350 0.00032 0.00000 0.01138 0.01146 -0.02204 D69 -0.46201 0.00113 0.00000 0.01217 0.01217 -0.44984 D70 -1.87564 0.00127 0.00000 0.00454 0.00454 -1.87110 D71 1.28745 0.00056 0.00000 0.03888 0.03904 1.32649 D72 -1.33894 0.00170 0.00000 0.01052 0.01028 -1.32866 D73 -1.32242 0.00275 0.00000 0.01109 0.01091 -1.31150 D74 -1.75092 0.00357 0.00000 0.01188 0.01162 -1.73930 D75 3.11863 0.00370 0.00000 0.00425 0.00399 3.12262 D76 -0.00146 0.00300 0.00000 0.03860 0.03849 0.03703 D77 1.81230 -0.00284 0.00000 -0.00456 -0.00441 1.80789 D78 1.82882 -0.00179 0.00000 -0.00399 -0.00378 1.82504 D79 1.40032 -0.00097 0.00000 -0.00320 -0.00308 1.39724 D80 -0.01332 -0.00083 0.00000 -0.01083 -0.01070 -0.02402 D81 -3.13341 -0.00154 0.00000 0.02352 0.02380 -3.10961 Item Value Threshold Converged? Maximum Force 0.024956 0.000450 NO RMS Force 0.005676 0.000300 NO Maximum Displacement 0.161207 0.001800 NO RMS Displacement 0.022290 0.001200 NO Predicted change in Energy=-2.094311D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035176 -0.311912 -1.156250 2 1 0 -1.955083 -0.149445 -1.705567 3 1 0 -1.297286 -0.692473 -0.188079 4 6 0 -0.068153 -1.216862 -1.817470 5 6 0 0.386620 -2.331816 -1.271174 6 1 0 0.276452 -0.913164 -2.792123 7 1 0 1.075958 -2.976915 -1.789302 8 1 0 0.057627 -2.672105 -0.309171 9 6 0 0.575668 0.909154 -0.287792 10 1 0 0.960484 1.817452 0.160039 11 1 0 0.769467 0.920322 -1.345099 12 6 0 1.245311 -0.247605 0.350566 13 6 0 1.972527 -1.144075 -0.315029 14 1 0 1.114590 -0.345097 1.415088 15 1 0 2.458336 -1.962572 0.188288 16 1 0 2.153401 -1.073090 -1.364431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083686 0.000000 3 H 1.072793 1.740789 0.000000 4 C 1.480297 2.170808 2.107289 0.000000 5 C 2.472797 3.230328 2.587678 1.322264 0.000000 6 H 2.181273 2.596848 3.050639 1.077465 2.082786 7 H 3.458307 4.145940 3.662632 2.099422 1.076939 8 H 2.735375 3.516354 2.401956 2.099648 1.072139 9 C 2.200009 3.087948 2.466396 2.697103 3.392148 10 H 3.201479 3.981168 3.393882 3.765063 4.426525 11 H 2.193353 2.949155 2.865532 2.343565 3.275430 12 C 2.734090 3.805239 2.636825 2.713858 2.776927 13 C 3.232093 4.283574 3.303292 2.535153 2.200010 14 H 3.351772 4.381742 2.916841 3.550815 3.419502 15 H 4.091099 5.133458 3.982399 3.310937 2.560933 16 H 3.284776 4.224824 3.665503 2.271831 2.171314 6 7 8 9 10 6 H 0.000000 7 H 2.429800 0.000000 8 H 3.050706 1.822278 0.000000 9 C 3.111599 4.195993 3.618596 0.000000 10 H 4.079145 5.176797 4.603415 1.083347 0.000000 11 H 2.387177 3.934427 3.805968 1.074980 1.762603 12 C 3.355316 3.472297 2.779216 1.481221 2.093297 13 C 3.010977 2.517264 2.449847 2.483487 3.165527 14 H 4.327332 4.146815 3.083051 2.182518 2.505098 15 H 3.839886 2.617388 2.552314 3.466685 4.066072 16 H 2.363644 2.228440 2.839487 2.752760 3.478835 11 12 13 14 15 11 H 0.000000 12 C 2.113235 0.000000 13 C 2.601948 1.332485 0.000000 14 H 3.055983 1.076940 2.089911 0.000000 15 H 3.676226 2.106864 1.076697 2.434526 0.000000 16 H 2.426796 2.108854 1.067239 3.055295 1.815242 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 -0.695394 1.485509 0.290716 2 1 0 -1.348330 2.349246 0.245902 3 1 0 -0.503450 1.276119 1.325219 4 6 0 -1.215691 0.277361 -0.388216 5 6 0 -1.411179 -0.880366 0.219925 6 1 0 -1.422585 0.376305 -1.440992 7 1 0 -1.809451 -1.734472 -0.301305 8 1 0 -1.228266 -1.013151 1.267968 9 6 0 1.381393 0.989690 -0.239528 10 1 0 2.422853 1.245179 -0.393569 11 1 0 0.862317 1.016600 -1.180495 12 6 0 1.314674 -0.366834 0.351578 13 6 0 0.683171 -1.393514 -0.216445 14 1 0 1.811359 -0.498391 1.298044 15 1 0 0.671883 -2.369976 0.237064 16 1 0 0.201824 -1.318540 -1.166014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348780 3.8110331 2.3935445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2845740514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.505318399 A.U. after 14 cycles Convg = 0.4873D-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 0.028906878 -0.029812800 0.034728234 2 1 0.012390867 0.030136593 -0.005581003 3 1 -0.005215920 -0.004745997 0.002459960 4 6 -0.062423235 0.011980954 -0.026127085 5 6 -0.007625019 -0.016297560 0.001149077 6 1 -0.001149922 -0.003087143 -0.001020304 7 1 -0.003119921 0.000372326 -0.000139529 8 1 -0.005355536 -0.002759491 -0.004669883 9 6 0.020061156 -0.058676997 -0.043892884 10 1 -0.040516525 0.011568922 0.009705160 11 1 0.020355350 0.013242949 0.004518400 12 6 0.003979434 0.034348018 0.009127593 13 6 0.016077508 0.000196836 0.010103029 14 1 0.002740405 -0.000248801 -0.000264553 15 1 0.000823078 0.001747993 0.000674817 16 1 0.020071401 0.012034197 0.009228971 ------------------------------------------------------------------- Cartesian Forces: Max 0.062423235 RMS 0.020280801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018509417 RMS 0.004685032 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= -2.39D-02 DEPred=-2.09D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 4.23D-01 DXNew= 5.0454D-01 1.2703D+00 Trust test= 1.14D+00 RLast= 4.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02658323 RMS(Int)= 0.02455770 Iteration 2 RMS(Cart)= 0.01793181 RMS(Int)= 0.00489065 Iteration 3 RMS(Cart)= 0.00086165 RMS(Int)= 0.00436255 Iteration 4 RMS(Cart)= 0.00002315 RMS(Int)= 0.00436247 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00436247 Iteration 1 RMS(Cart)= 0.00008239 RMS(Int)= 0.00017463 Iteration 2 RMS(Cart)= 0.00005506 RMS(Int)= 0.00019258 Iteration 3 RMS(Cart)= 0.00003688 RMS(Int)= 0.00022145 Iteration 4 RMS(Cart)= 0.00002478 RMS(Int)= 0.00024623 Iteration 5 RMS(Cart)= 0.00001672 RMS(Int)= 0.00026488 Iteration 6 RMS(Cart)= 0.00001134 RMS(Int)= 0.00027833 Iteration 7 RMS(Cart)= 0.00000775 RMS(Int)= 0.00028789 Iteration 8 RMS(Cart)= 0.00000535 RMS(Int)= 0.00029465 Iteration 9 RMS(Cart)= 0.00000373 RMS(Int)= 0.00029943 Iteration 10 RMS(Cart)= 0.00000264 RMS(Int)= 0.00030282 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.00030524 Iteration 12 RMS(Cart)= 0.00000137 RMS(Int)= 0.00030697 Iteration 13 RMS(Cart)= 0.00000101 RMS(Int)= 0.00030822 Iteration 14 RMS(Cart)= 0.00000076 RMS(Int)= 0.00030913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04787 -0.00317 -0.01229 0.00000 -0.01229 2.03557 R2 2.02728 0.00008 -0.03897 0.00000 -0.03961 1.98767 R3 2.79736 -0.01013 -0.07851 0.00000 -0.07711 2.72025 R4 4.15741 -0.01499 0.00003 0.00000 -0.00001 4.15741 R5 4.14484 0.00307 0.23363 0.00000 0.22799 4.37282 R6 5.16668 -0.00903 -0.01339 0.00000 -0.01615 5.15053 R7 4.66081 -0.00596 0.08279 0.00000 0.07992 4.74073 R8 4.98288 -0.00200 0.01953 0.00000 0.01968 5.00255 R9 2.49872 0.00704 0.03183 0.00000 0.03245 2.53117 R10 2.03611 -0.00031 0.00241 0.00000 0.00241 2.03852 R11 5.09679 -0.01040 -0.05575 0.00000 -0.05443 5.04236 R12 4.42870 0.00539 0.09942 0.00000 0.10873 4.53742 R13 5.12845 0.00687 0.09628 0.00000 0.09103 5.21948 R14 4.79075 0.01030 0.09074 0.00000 0.08903 4.87978 R15 4.29314 0.01121 0.19660 0.00000 0.19526 4.48840 R16 2.03512 -0.00339 -0.01387 0.00000 -0.01374 2.02138 R17 2.02605 -0.00255 -0.01759 0.00000 -0.01748 2.00857 R18 4.15742 0.00870 -0.00004 0.00000 -0.00001 4.15741 R19 4.83946 0.00549 0.01146 0.00000 0.01161 4.85107 R20 4.10319 0.00985 0.08707 0.00000 0.08507 4.18826 R21 4.75694 0.00587 0.00653 0.00000 0.00571 4.76265 R22 4.62954 0.00619 0.00478 0.00000 0.00633 4.63587 R23 2.04723 -0.00068 -0.01356 0.00000 -0.01356 2.03367 R24 2.03142 -0.00644 -0.05541 0.00000 -0.04926 1.98216 R25 2.79910 -0.00734 -0.07884 0.00000 -0.07151 2.72759 R26 2.51803 0.00529 0.05352 0.00000 0.05301 2.57104 R27 2.03512 -0.00057 0.00042 0.00000 0.00042 2.03554 R28 2.03466 -0.00280 -0.01387 0.00000 -0.01373 2.02094 R29 2.01679 -0.00385 -0.02903 0.00000 -0.02911 1.98767 A1 1.87889 -0.00694 -0.01364 0.00000 -0.02815 1.85074 A2 2.00398 0.01471 0.18385 0.00000 0.17391 2.17789 A3 2.40153 -0.01851 -0.22873 0.00000 -0.21829 2.18325 A4 2.17798 -0.00920 -0.10992 0.00000 -0.10904 2.06894 A5 1.92396 0.00402 0.00804 0.00000 0.00678 1.93074 A6 2.06920 0.00359 0.02152 0.00000 0.01903 2.08823 A7 0.86053 0.00012 -0.02675 0.00000 -0.02693 0.83360 A8 2.15990 -0.00238 -0.04134 0.00000 -0.04209 2.11781 A9 2.02715 0.00196 0.03113 0.00000 0.03161 2.05876 A10 1.81684 -0.00419 -0.02636 0.00000 -0.02769 1.78915 A11 2.10719 -0.00533 -0.02305 0.00000 -0.02524 2.08195 A12 2.09601 0.00035 0.00998 0.00000 0.00912 2.10513 A13 1.92650 -0.00123 -0.04191 0.00000 -0.03999 1.88651 A14 2.16851 -0.00318 -0.08277 0.00000 -0.08130 2.08721 A15 1.37417 0.00002 -0.02631 0.00000 -0.02421 1.34996 A16 1.78699 -0.00029 -0.00564 0.00000 -0.00768 1.77931 A17 1.38063 -0.00024 -0.00547 0.00000 -0.00374 1.37689 A18 2.05690 -0.00027 0.00431 0.00000 0.00282 2.05972 A19 1.84476 -0.00026 0.00972 0.00000 0.00895 1.85371 A20 1.42002 0.00152 0.02462 0.00000 0.02393 1.44396 A21 0.98735 -0.00126 -0.02140 0.00000 -0.02085 0.96650 A22 1.16319 -0.00253 -0.03179 0.00000 -0.03150 1.13169 A23 0.85037 -0.00227 -0.03598 0.00000 -0.03463 0.81574 A24 1.12260 -0.00319 -0.05494 0.00000 -0.05349 1.06911 A25 1.10693 -0.00399 -0.06420 0.00000 -0.06192 1.04501 A26 0.85637 -0.00161 -0.01322 0.00000 -0.01288 0.84349 A27 2.12524 -0.00055 0.00034 0.00000 0.00118 2.12643 A28 2.13271 -0.00060 0.00386 0.00000 0.00180 2.13451 A29 1.97372 -0.00142 0.02983 0.00000 0.02872 2.00244 A30 2.02415 0.00119 -0.00599 0.00000 -0.00685 2.01730 A31 1.41288 0.00050 0.00941 0.00000 0.00897 1.42185 A32 1.37530 0.00095 0.00159 0.00000 0.00218 1.37748 A33 1.35170 0.00061 0.00695 0.00000 0.00761 1.35931 A34 2.06260 -0.00227 -0.00689 0.00000 -0.00672 2.05588 A35 0.77079 -0.00254 -0.02100 0.00000 -0.02109 0.74970 A36 2.66510 -0.00296 -0.05688 0.00000 -0.06473 2.60037 A37 0.83629 0.00080 -0.01921 0.00000 -0.01985 0.81644 A38 2.49391 -0.01039 -0.12440 0.00000 -0.12104 2.37287 A39 1.75525 0.00978 0.09886 0.00000 0.09964 1.85490 A40 2.94192 0.01020 0.14502 0.00000 0.14776 3.08968 A41 1.91116 0.00230 0.04922 0.00000 0.06188 1.97304 A42 1.89233 -0.00817 -0.05222 0.00000 -0.09271 1.79962 A43 1.92889 0.00511 0.02831 0.00000 0.02094 1.94984 A44 1.73564 -0.00044 -0.02092 0.00000 -0.01992 1.71571 A45 2.02795 -0.00090 -0.01474 0.00000 -0.01477 2.01318 A46 0.80912 -0.00122 -0.02928 0.00000 -0.02868 0.78043 A47 1.88674 -0.00041 -0.04375 0.00000 -0.04300 1.84373 A48 1.64046 -0.00151 -0.00338 0.00000 -0.00276 1.63770 A49 2.34422 -0.00179 -0.01079 0.00000 -0.01084 2.33337 A50 2.16140 -0.00368 -0.04857 0.00000 -0.04929 2.11211 A51 2.02842 0.00373 0.04047 0.00000 0.04170 2.07012 A52 2.09335 -0.00007 0.00815 0.00000 0.00717 2.10052 A53 0.85702 -0.00089 -0.00541 0.00000 -0.00495 0.85207 A54 0.86889 -0.00083 -0.00582 0.00000 -0.00628 0.86261 A55 2.23752 -0.00015 0.00771 0.00000 0.00778 2.24530 A56 1.75880 -0.00146 -0.00090 0.00000 -0.00132 1.75748 A57 0.75081 -0.00187 -0.00857 0.00000 -0.00874 0.74208 A58 2.19941 -0.00284 -0.00505 0.00000 -0.00537 2.19404 A59 1.45149 0.00031 0.01211 0.00000 0.01217 1.46366 A60 1.08480 0.00200 0.03364 0.00000 0.03459 1.11940 A61 1.56264 -0.00080 0.00443 0.00000 0.00470 1.56735 A62 1.44790 0.00049 0.01059 0.00000 0.01065 1.45855 A63 1.74803 0.00035 0.04076 0.00000 0.04038 1.78841 A64 2.12255 0.00132 -0.00002 0.00000 0.00098 2.12353 A65 2.13994 -0.00151 0.02169 0.00000 0.01963 2.15957 A66 2.01944 0.00021 -0.02379 0.00000 -0.02553 1.99391 D1 -2.12100 -0.01209 -0.18692 0.00000 -0.18981 -2.31080 D2 1.03739 -0.00738 -0.14446 0.00000 -0.14851 0.88888 D3 3.05716 -0.00948 -0.13380 0.00000 -0.14021 2.91696 D4 2.70555 -0.00709 -0.10505 0.00000 -0.11198 2.59357 D5 0.00435 -0.00753 -0.07707 0.00000 -0.07452 -0.07017 D6 -3.12045 -0.00283 -0.03461 0.00000 -0.03322 3.12951 D7 -1.10068 -0.00492 -0.02395 0.00000 -0.02492 -1.12560 D8 -1.45229 -0.00254 0.00481 0.00000 0.00331 -1.44898 D9 0.50417 0.00689 0.18528 0.00000 0.17927 0.68344 D10 -1.56133 0.00113 0.02233 0.00000 0.02195 -1.53938 D11 2.44914 0.00214 0.03808 0.00000 0.03693 2.48607 D12 -2.14112 -0.00304 -0.08428 0.00000 -0.08830 -2.22942 D13 3.12066 0.00468 0.00318 0.00000 0.00194 3.12260 D14 0.03114 0.00378 0.06314 0.00000 0.06142 0.09256 D15 -1.52882 0.00414 0.03438 0.00000 0.03283 -1.49599 D16 -0.03836 -0.00019 -0.04092 0.00000 -0.04027 -0.07863 D17 -3.12788 -0.00109 0.01904 0.00000 0.01922 -3.10866 D18 1.59535 -0.00072 -0.00972 0.00000 -0.00937 1.58598 D19 -2.10955 0.00101 -0.00407 0.00000 -0.00253 -2.11208 D20 1.08411 0.00011 0.05589 0.00000 0.05695 1.14107 D21 -0.47585 0.00048 0.02712 0.00000 0.02837 -0.44748 D22 -1.73976 0.00203 0.01555 0.00000 0.01173 -1.72803 D23 1.45391 0.00112 0.07551 0.00000 0.07121 1.52512 D24 -0.10605 0.00149 0.04675 0.00000 0.04263 -0.06342 D25 -2.05935 0.00010 -0.03217 0.00000 -0.03068 -2.09003 D26 1.13432 -0.00081 0.02780 0.00000 0.02880 1.16312 D27 -0.42564 -0.00044 -0.00097 0.00000 0.00021 -0.42542 D28 -1.47046 0.00157 0.00874 0.00000 0.01058 -1.45989 D29 1.97240 0.00291 0.10361 0.00000 0.10412 2.07652 D30 2.56137 0.00205 0.02539 0.00000 0.02655 2.58793 D31 -0.27895 0.00339 0.12026 0.00000 0.12010 -0.15885 D32 -1.96298 0.00179 0.03835 0.00000 0.04054 -1.92244 D33 1.47989 0.00314 0.13322 0.00000 0.13408 1.61397 D34 -2.41646 0.00306 0.04525 0.00000 0.04733 -2.36913 D35 1.02641 0.00441 0.14012 0.00000 0.14087 1.16728 D36 -0.98509 0.00766 0.11538 0.00000 0.11479 -0.87030 D37 -1.76785 0.00196 0.03316 0.00000 0.03363 -1.73422 D38 -1.11879 -0.00122 -0.02911 0.00000 -0.03005 -1.14884 D39 2.45187 0.00156 0.03460 0.00000 0.03499 2.48686 D40 3.10093 -0.00162 -0.02766 0.00000 -0.02869 3.07224 D41 1.72658 0.00564 0.11589 0.00000 0.11742 1.84401 D42 2.37564 0.00246 0.05363 0.00000 0.05374 2.42939 D43 -3.01255 0.00265 0.05693 0.00000 0.05905 -2.95350 D44 -2.36349 -0.00053 -0.00534 0.00000 -0.00463 -2.36812 D45 2.61420 -0.00154 -0.03590 0.00000 -0.03535 2.57885 D46 1.60711 0.00027 -0.02923 0.00000 -0.02843 1.57867 D47 2.12336 -0.00019 -0.03552 0.00000 -0.03643 2.08693 D48 -1.52473 -0.00150 -0.00858 0.00000 -0.00884 -1.53356 D49 -2.53182 0.00031 -0.00192 0.00000 -0.00192 -2.53374 D50 -2.01557 -0.00015 -0.00821 0.00000 -0.00992 -2.02549 D51 3.10609 -0.00103 0.00918 0.00000 0.01145 3.11754 D52 2.09900 0.00078 0.01584 0.00000 0.01837 2.11737 D53 2.61525 0.00032 0.00955 0.00000 0.01037 2.62562 D54 -2.73476 0.00017 0.02940 0.00000 0.02922 -2.70554 D55 2.54133 0.00198 0.03606 0.00000 0.03613 2.57747 D56 3.05759 0.00152 0.02977 0.00000 0.02814 3.08572 D57 -1.95300 -0.00093 0.00950 0.00000 0.01172 -1.94128 D58 -2.10424 -0.01132 -0.16465 0.00000 -0.15081 -2.25505 D59 1.04223 -0.00716 -0.13640 0.00000 -0.12419 0.91804 D60 -0.00944 -0.01054 -0.11939 0.00000 -0.12159 -0.13103 D61 3.13703 -0.00637 -0.09114 0.00000 -0.09496 3.04207 D62 -0.42173 -0.00010 0.02345 0.00000 0.02419 -0.39754 D63 -0.40457 0.00039 0.02472 0.00000 0.02592 -0.37865 D64 -0.83237 0.00104 0.02613 0.00000 0.02672 -0.80565 D65 -2.25364 0.00110 0.01087 0.00000 0.01133 -2.24231 D66 0.94396 0.00074 0.07987 0.00000 0.08142 1.02538 D67 -0.03919 0.00049 0.02166 0.00000 0.02190 -0.01730 D68 -0.02204 0.00098 0.02293 0.00000 0.02363 0.00159 D69 -0.44984 0.00163 0.02433 0.00000 0.02443 -0.42541 D70 -1.87110 0.00169 0.00908 0.00000 0.00904 -1.86206 D71 1.32649 0.00133 0.07808 0.00000 0.07913 1.40562 D72 -1.32866 0.00258 0.02056 0.00000 0.01946 -1.30919 D73 -1.31150 0.00307 0.02183 0.00000 0.02120 -1.29031 D74 -1.73930 0.00372 0.02323 0.00000 0.02199 -1.71731 D75 3.12262 0.00378 0.00798 0.00000 0.00661 3.12922 D76 0.03703 0.00342 0.07698 0.00000 0.07670 0.11373 D77 1.80789 -0.00172 -0.00883 0.00000 -0.00754 1.80035 D78 1.82504 -0.00123 -0.00756 0.00000 -0.00580 1.81924 D79 1.39724 -0.00058 -0.00615 0.00000 -0.00500 1.39224 D80 -0.02402 -0.00052 -0.02141 0.00000 -0.02039 -0.04442 D81 -3.10961 -0.00088 0.04759 0.00000 0.04970 -3.05991 Item Value Threshold Converged? Maximum Force 0.017132 0.000450 NO RMS Force 0.004066 0.000300 NO Maximum Displacement 0.281460 0.001800 NO RMS Displacement 0.044451 0.001200 NO Predicted change in Energy=-2.927087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035599 -0.373998 -1.161697 2 1 0 -1.952828 -0.000502 -1.585381 3 1 0 -1.292133 -0.781252 -0.226451 4 6 0 -0.102108 -1.228328 -1.847882 5 6 0 0.391854 -2.329343 -1.266622 6 1 0 0.232865 -0.927185 -2.828077 7 1 0 1.072621 -2.978911 -1.775358 8 1 0 0.059829 -2.666822 -0.314989 9 6 0 0.587217 0.875312 -0.358133 10 1 0 0.893249 1.743849 0.198760 11 1 0 0.879251 0.909204 -1.365001 12 6 0 1.227869 -0.208597 0.347592 13 6 0 1.974229 -1.132796 -0.315630 14 1 0 1.079761 -0.290343 1.411387 15 1 0 2.462591 -1.933608 0.198072 16 1 0 2.212074 -1.066881 -1.338096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077179 0.000000 3 H 1.051832 1.700817 0.000000 4 C 1.439492 2.236432 2.060358 0.000000 5 C 2.423222 3.320036 2.512837 1.339438 0.000000 6 H 2.166066 2.679606 3.019168 1.078739 2.104630 7 H 3.406867 4.249747 3.580625 2.109452 1.069670 8 H 2.678417 3.574065 2.321855 2.108375 1.062891 9 C 2.200005 2.953814 2.508685 2.668300 3.336665 10 H 3.171210 3.784980 3.366428 3.743437 4.357710 11 H 2.313999 2.982751 2.978061 2.401101 3.276495 12 C 2.725545 3.727803 2.647238 2.762027 2.793237 13 C 3.217246 4.279735 3.286436 2.582266 2.200006 14 H 3.332042 4.273315 2.923933 3.591583 3.435473 15 H 4.064319 5.139409 3.950455 3.355746 2.567078 16 H 3.325445 4.306359 3.687385 2.375161 2.216331 6 7 8 9 10 6 H 0.000000 7 H 2.454178 0.000000 8 H 3.061354 1.804390 0.000000 9 C 3.078179 4.135116 3.581440 0.000000 10 H 4.090510 5.121892 4.518024 1.076170 0.000000 11 H 2.435309 3.914489 3.816011 1.048912 1.772619 12 C 3.404596 3.493659 2.801106 1.443378 1.986496 13 C 3.063824 2.520287 2.453195 2.440924 3.115799 14 H 4.369881 4.169388 3.109387 2.175443 2.375539 15 H 3.891292 2.630419 2.564001 3.422926 3.998315 16 H 2.481297 2.268350 2.870317 2.715254 3.464308 11 12 13 14 15 11 H 0.000000 12 C 2.074605 0.000000 13 C 2.543604 1.360537 0.000000 14 H 3.031080 1.077162 2.119526 0.000000 15 H 3.609950 2.126630 1.069433 2.466713 0.000000 16 H 2.383706 2.132335 1.051832 3.073239 1.781512 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 -0.825741 -1.393412 -0.302585 2 1 0 -1.330959 -2.344345 -0.274340 3 1 0 -0.659844 -1.182551 -1.319623 4 6 0 -1.259617 -0.211920 0.395960 5 6 0 -1.330385 0.975250 -0.220250 6 1 0 -1.475496 -0.297838 1.449379 7 1 0 -1.667933 1.854738 0.286462 8 1 0 -1.152002 1.085818 -1.262215 9 6 0 1.268876 -1.056325 0.279630 10 1 0 2.289883 -1.396334 0.288557 11 1 0 0.851061 -0.986079 1.239168 12 6 0 1.359314 0.234749 -0.359345 13 6 0 0.797381 1.337486 0.205687 14 1 0 1.857359 0.305069 -1.311860 15 1 0 0.867605 2.301017 -0.252968 16 1 0 0.361366 1.345536 1.162859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110946 3.7841115 2.4159657 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9728088941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.533521601 A.U. after 15 cycles Convg = 0.7239D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024264361 -0.003115462 0.023439984 2 1 0.016264867 0.020207327 -0.014281879 3 1 -0.005914157 -0.008801840 0.019916793 4 6 -0.052101548 -0.000591107 -0.025857857 5 6 -0.000544296 0.001110840 -0.004130258 6 1 -0.001355634 -0.004145002 0.000777706 7 1 0.001071735 -0.001705738 -0.002969952 8 1 -0.008514998 -0.004256366 0.001639902 9 6 0.010572586 -0.048574141 -0.000511803 10 1 -0.041416001 0.022800155 0.000532373 11 1 0.015174231 0.013830988 -0.014979982 12 6 0.024613726 -0.003924198 -0.013594782 13 6 -0.003626616 0.003889273 0.031881347 14 1 0.002381530 0.000614753 -0.001770818 15 1 0.003107449 -0.002136080 0.005253739 16 1 0.016022764 0.014796599 -0.005344516 ------------------------------------------------------------------- Cartesian Forces: Max 0.052101548 RMS 0.016968525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015884993 RMS 0.003938539 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 --- 0.00268 0.01857 0.02388 0.02735 0.02993 Eigenvalues --- 0.03143 0.03366 0.03500 0.03974 0.04600 Eigenvalues --- 0.04929 0.05103 0.05273 0.05436 0.06177 Eigenvalues --- 0.06263 0.06583 0.06832 0.08346 0.08996 Eigenvalues --- 0.09405 0.10349 0.11424 0.12300 0.12594 Eigenvalues --- 0.14335 0.24092 0.25912 0.26911 0.27281 Eigenvalues --- 0.28758 0.29562 0.30148 0.31488 0.35149 Eigenvalues --- 0.35433 0.36380 0.36427 0.46101 0.49972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.00933406D-02 EMin= 2.67861426D-03 Quartic linear search produced a step of 0.47687. Iteration 1 RMS(Cart)= 0.00327009 RMS(Int)= 0.05482990 Iteration 2 RMS(Cart)= 0.00097730 RMS(Int)= 0.05305932 Iteration 3 RMS(Cart)= 0.00090572 RMS(Int)= 0.05141567 Iteration 4 RMS(Cart)= 0.00084280 RMS(Int)= 0.04988387 Iteration 5 RMS(Cart)= 0.00078587 RMS(Int)= 0.04845351 Iteration 6 RMS(Cart)= 0.00073153 RMS(Int)= 0.04712182 Iteration 7 RMS(Cart)= 0.00068283 RMS(Int)= 0.04587904 Iteration 8 RMS(Cart)= 0.00063929 RMS(Int)= 0.04471573 Iteration 9 RMS(Cart)= 0.00060015 RMS(Int)= 0.04362383 Iteration 10 RMS(Cart)= 0.00056481 RMS(Int)= 0.04259638 Iteration 11 RMS(Cart)= 0.00053274 RMS(Int)= 0.04162737 Iteration 12 RMS(Cart)= 0.00050354 RMS(Int)= 0.04071155 Iteration 13 RMS(Cart)= 0.00047685 RMS(Int)= 0.03984432 Iteration 14 RMS(Cart)= 0.00045236 RMS(Int)= 0.03902163 Iteration 15 RMS(Cart)= 0.00042981 RMS(Int)= 0.03823989 Iteration 16 RMS(Cart)= 0.00040898 RMS(Int)= 0.03749592 Iteration 17 RMS(Cart)= 0.00038967 RMS(Int)= 0.03678686 Iteration 18 RMS(Cart)= 0.00037171 RMS(Int)= 0.03611016 Iteration 19 RMS(Cart)= 0.00035493 RMS(Int)= 0.03546349 Iteration 20 RMS(Cart)= 0.00033919 RMS(Int)= 0.03484470 Iteration 21 RMS(Cart)= 0.00032429 RMS(Int)= 0.03425163 Iteration 22 RMS(Cart)= 0.00031002 RMS(Int)= 0.03368158 Iteration 23 RMS(Cart)= 0.00029593 RMS(Int)= 0.03312705 Iteration 24 RMS(Cart)= 0.00028023 RMS(Int)= 0.46917828 Iteration 25 RMS(Cart)= 0.01658151 RMS(Int)= 0.46718833 Iteration 26 RMS(Cart)= 0.00138002 RMS(Int)= 0.43752523 Iteration 27 RMS(Cart)= 0.00122989 RMS(Int)= 0.40747241 Iteration 28 RMS(Cart)= 0.00126598 RMS(Int)= 0.37749845 Iteration 29 RMS(Cart)= 0.00127089 RMS(Int)= 0.34764599 Iteration 30 RMS(Cart)= 0.00124669 RMS(Int)= 0.31805610 Iteration 31 RMS(Cart)= 0.00121087 RMS(Int)= 0.28928657 Iteration 32 RMS(Cart)= 0.00115798 RMS(Int)= 0.26369214 Iteration 33 RMS(Cart)= 0.00084695 RMS(Int)= 0.24867770 Iteration 34 RMS(Cart)= 0.00032324 RMS(Int)= 0.24429594 Iteration 35 RMS(Cart)= 0.00022763 RMS(Int)= 0.24133386 Iteration 36 RMS(Cart)= 0.00020147 RMS(Int)= 0.23873658 Iteration 37 RMS(Cart)= 0.00019015 RMS(Int)= 0.23628868 Iteration 38 RMS(Cart)= 0.00018430 RMS(Int)= 0.23390996 Iteration 39 RMS(Cart)= 0.00018110 RMS(Int)= 0.23155805 Iteration 40 RMS(Cart)= 0.00017944 RMS(Int)= 0.22920260 Iteration 41 RMS(Cart)= 0.00017883 RMS(Int)= 0.22681388 Iteration 42 RMS(Cart)= 0.00017890 RMS(Int)= 0.22435250 Iteration 43 RMS(Cart)= 0.00017987 RMS(Int)= 0.22174826 Iteration 44 RMS(Cart)= 0.00018181 RMS(Int)= 0.21883192 Iteration 45 RMS(Cart)= 0.00018548 RMS(Int)= 0.21490350 Iteration 46 RMS(Cart)= 0.00019424 RMS(Int)= 0.23282875 Iteration 47 RMS(Cart)= 0.00023258 RMS(Int)= 0.24123184 Iteration 48 RMS(Cart)= 0.00006211 RMS(Int)= 0.23851105 Iteration 49 RMS(Cart)= 0.00007162 RMS(Int)= 0.23497595 Iteration 50 RMS(Cart)= 0.00008488 RMS(Int)= 0.16732070 Iteration 51 RMS(Cart)= 0.00040703 RMS(Int)= 0.30688365 Iteration 52 RMS(Cart)= 0.00157058 RMS(Int)= 0.30068865 Iteration 53 RMS(Cart)= 0.00042107 RMS(Int)= 0.27119849 Iteration 54 RMS(Cart)= 0.00018102 RMS(Int)= 0.26865888 Iteration 55 RMS(Cart)= 0.00017266 RMS(Int)= 0.26624568 Iteration 56 RMS(Cart)= 0.00016862 RMS(Int)= 0.26388319 Iteration 57 RMS(Cart)= 0.00016661 RMS(Int)= 0.26152991 Iteration 58 RMS(Cart)= 0.00016572 RMS(Int)= 0.25915239 Iteration 59 RMS(Cart)= 0.00016558 RMS(Int)= 0.25671138 Iteration 60 RMS(Cart)= 0.00016623 RMS(Int)= 0.25414239 Iteration 61 RMS(Cart)= 0.00016766 RMS(Int)= 0.25129851 Iteration 62 RMS(Cart)= 0.00017037 RMS(Int)= 0.24763560 Iteration 63 RMS(Cart)= 0.00017676 RMS(Int)= 0.21959311 Iteration 64 RMS(Cart)= 0.00028782 RMS(Int)= 0.25449159 Iteration 65 RMS(Cart)= 0.00008031 RMS(Int)= 0.22444055 Iteration 66 RMS(Cart)= 0.00015018 RMS(Int)= 0.22014122 Iteration 67 RMS(Cart)= 0.00016304 RMS(Int)= 0.24801720 Iteration 68 RMS(Cart)= 0.00016388 RMS(Int)= 0.22555211 Iteration 69 RMS(Cart)= 0.00013510 RMS(Int)= 0.22597114 Iteration 70 RMS(Cart)= 0.00026110 RMS(Int)= 0.24812211 Iteration 71 RMS(Cart)= 0.00003133 RMS(Int)= 0.24575375 Iteration 72 RMS(Cart)= 0.00003992 RMS(Int)= 0.24332309 Iteration 73 RMS(Cart)= 0.00004894 RMS(Int)= 0.24063401 Iteration 74 RMS(Cart)= 0.00005901 RMS(Int)= 0.23710563 Iteration 75 RMS(Cart)= 0.00007291 RMS(Int)= 0.09596389 SLEqS1 Cycle: 16 Max:0.714551E-01 RMS:0.179265E-01 Conv:0.434538E-01 New curvilinear step failed, DQL= 6.28D+00 SP=-5.01D-01. Iteration 1 RMS(Cart)= 0.00311111 RMS(Int)= 0.05163754 Iteration 2 RMS(Cart)= 0.00088498 RMS(Int)= 0.05002823 Iteration 3 RMS(Cart)= 0.00082162 RMS(Int)= 0.04853201 Iteration 4 RMS(Cart)= 0.00076219 RMS(Int)= 0.04714433 Iteration 5 RMS(Cart)= 0.00070964 RMS(Int)= 0.04585261 Iteration 6 RMS(Cart)= 0.00066287 RMS(Int)= 0.04464628 Iteration 7 RMS(Cart)= 0.00062102 RMS(Int)= 0.04351633 Iteration 8 RMS(Cart)= 0.00058338 RMS(Int)= 0.04245507 Iteration 9 RMS(Cart)= 0.00054936 RMS(Int)= 0.04145586 Iteration 10 RMS(Cart)= 0.00051849 RMS(Int)= 0.04051294 Iteration 11 RMS(Cart)= 0.00049036 RMS(Int)= 0.03962130 Iteration 12 RMS(Cart)= 0.00046464 RMS(Int)= 0.03877650 Iteration 13 RMS(Cart)= 0.00044105 RMS(Int)= 0.03797467 Iteration 14 RMS(Cart)= 0.00041934 RMS(Int)= 0.03721236 Iteration 15 RMS(Cart)= 0.00039930 RMS(Int)= 0.03648651 Iteration 16 RMS(Cart)= 0.00038074 RMS(Int)= 0.03579437 Iteration 17 RMS(Cart)= 0.00036352 RMS(Int)= 0.03513350 Iteration 18 RMS(Cart)= 0.00034749 RMS(Int)= 0.03450169 Iteration 19 RMS(Cart)= 0.00033253 RMS(Int)= 0.03389693 Iteration 20 RMS(Cart)= 0.00031852 RMS(Int)= 0.03331743 Iteration 21 RMS(Cart)= 0.00030538 RMS(Int)= 0.03276152 Iteration 22 RMS(Cart)= 0.00029299 RMS(Int)= 0.03222767 Iteration 23 RMS(Cart)= 0.00028125 RMS(Int)= 0.03171442 Iteration 24 RMS(Cart)= 0.00027006 RMS(Int)= 0.03122020 Iteration 25 RMS(Cart)= 0.00025924 RMS(Int)= 0.03074281 Iteration 26 RMS(Cart)= 0.00024841 RMS(Int)= 0.03027469 Iteration 27 RMS(Cart)= 0.00023596 RMS(Int)= 0.46936495 Iteration 28 RMS(Cart)= 0.01509058 RMS(Int)= 0.46763511 Iteration 29 RMS(Cart)= 0.00126496 RMS(Int)= 0.43794639 Iteration 30 RMS(Cart)= 0.00114939 RMS(Int)= 0.40791567 Iteration 31 RMS(Cart)= 0.00118679 RMS(Int)= 0.37791667 Iteration 32 RMS(Cart)= 0.00119385 RMS(Int)= 0.34802754 Iteration 33 RMS(Cart)= 0.00117253 RMS(Int)= 0.31838595 Iteration 34 RMS(Cart)= 0.00113887 RMS(Int)= 0.28953486 Iteration 35 RMS(Cart)= 0.00109012 RMS(Int)= 0.26375538 Iteration 36 RMS(Cart)= 0.00080953 RMS(Int)= 0.24830502 Iteration 37 RMS(Cart)= 0.00031120 RMS(Int)= 0.24378220 Iteration 38 RMS(Cart)= 0.00021518 RMS(Int)= 0.24078808 Iteration 39 RMS(Cart)= 0.00018952 RMS(Int)= 0.23817632 Iteration 40 RMS(Cart)= 0.00017850 RMS(Int)= 0.23571991 Iteration 41 RMS(Cart)= 0.00017279 RMS(Int)= 0.23333578 Iteration 42 RMS(Cart)= 0.00016964 RMS(Int)= 0.23098055 Iteration 43 RMS(Cart)= 0.00016797 RMS(Int)= 0.22862367 Iteration 44 RMS(Cart)= 0.00016729 RMS(Int)= 0.22623566 Iteration 45 RMS(Cart)= 0.00016740 RMS(Int)= 0.22377788 Iteration 46 RMS(Cart)= 0.00016803 RMS(Int)= 0.22118357 Iteration 47 RMS(Cart)= 0.00016971 RMS(Int)= 0.21829348 Iteration 48 RMS(Cart)= 0.00017294 RMS(Int)= 0.21448154 Iteration 49 RMS(Cart)= 0.00018050 RMS(Int)= 0.08336062 New curvilinear step failed, DQL= 6.28D+00 SP=-4.73D-01. Iteration 1 RMS(Cart)= 0.00295331 RMS(Int)= 0.04849762 Iteration 2 RMS(Cart)= 0.00079290 RMS(Int)= 0.04705702 Iteration 3 RMS(Cart)= 0.00073627 RMS(Int)= 0.04571962 Iteration 4 RMS(Cart)= 0.00068612 RMS(Int)= 0.04447360 Iteration 5 RMS(Cart)= 0.00064143 RMS(Int)= 0.04330896 Iteration 6 RMS(Cart)= 0.00060139 RMS(Int)= 0.04221724 Iteration 7 RMS(Cart)= 0.00056534 RMS(Int)= 0.04119114 Iteration 8 RMS(Cart)= 0.00053274 RMS(Int)= 0.04022439 Iteration 9 RMS(Cart)= 0.00050313 RMS(Int)= 0.03931152 Iteration 10 RMS(Cart)= 0.00047613 RMS(Int)= 0.03844777 Iteration 11 RMS(Cart)= 0.00045144 RMS(Int)= 0.03762893 Iteration 12 RMS(Cart)= 0.00042877 RMS(Int)= 0.03685131 Iteration 13 RMS(Cart)= 0.00040790 RMS(Int)= 0.03611163 Iteration 14 RMS(Cart)= 0.00038863 RMS(Int)= 0.03540696 Iteration 15 RMS(Cart)= 0.00037079 RMS(Int)= 0.03473468 Iteration 16 RMS(Cart)= 0.00035424 RMS(Int)= 0.03409246 Iteration 17 RMS(Cart)= 0.00033884 RMS(Int)= 0.03347817 Iteration 18 RMS(Cart)= 0.00032448 RMS(Int)= 0.03288992 Iteration 19 RMS(Cart)= 0.00031107 RMS(Int)= 0.03232597 Iteration 20 RMS(Cart)= 0.00029850 RMS(Int)= 0.03178475 Iteration 21 RMS(Cart)= 0.00028671 RMS(Int)= 0.03126484 Iteration 22 RMS(Cart)= 0.00027562 RMS(Int)= 0.03076492 Iteration 23 RMS(Cart)= 0.00026518 RMS(Int)= 0.03028378 Iteration 24 RMS(Cart)= 0.00025529 RMS(Int)= 0.02982034 Iteration 25 RMS(Cart)= 0.00024592 RMS(Int)= 0.02937353 Iteration 26 RMS(Cart)= 0.00023701 RMS(Int)= 0.02894237 Iteration 27 RMS(Cart)= 0.00022848 RMS(Int)= 0.02852581 Iteration 28 RMS(Cart)= 0.00022025 RMS(Int)= 0.02812256 Iteration 29 RMS(Cart)= 0.00021214 RMS(Int)= 0.02772992 Iteration 30 RMS(Cart)= 0.00020367 RMS(Int)= 0.02732315 Iteration 31 RMS(Cart)= 0.00019013 RMS(Int)= 0.46981253 Iteration 32 RMS(Cart)= 0.01360215 RMS(Int)= 0.46813856 Iteration 33 RMS(Cart)= 0.00115397 RMS(Int)= 0.43842765 Iteration 34 RMS(Cart)= 0.00106873 RMS(Int)= 0.40843056 Iteration 35 RMS(Cart)= 0.00110744 RMS(Int)= 0.37840833 Iteration 36 RMS(Cart)= 0.00111635 RMS(Int)= 0.34848438 Iteration 37 RMS(Cart)= 0.00109809 RMS(Int)= 0.31879174 Iteration 38 RMS(Cart)= 0.00106661 RMS(Int)= 0.28985523 Iteration 39 RMS(Cart)= 0.00102221 RMS(Int)= 0.26386743 Iteration 40 RMS(Cart)= 0.00077247 RMS(Int)= 0.24790362 Iteration 41 RMS(Cart)= 0.00030005 RMS(Int)= 0.24320304 Iteration 42 RMS(Cart)= 0.00020287 RMS(Int)= 0.24017105 Iteration 43 RMS(Cart)= 0.00017762 RMS(Int)= 0.23754276 Iteration 44 RMS(Cart)= 0.00016687 RMS(Int)= 0.23507700 Iteration 45 RMS(Cart)= 0.00016131 RMS(Int)= 0.23268710 Iteration 46 RMS(Cart)= 0.00015821 RMS(Int)= 0.23032851 Iteration 47 RMS(Cart)= 0.00015653 RMS(Int)= 0.22797036 Iteration 48 RMS(Cart)= 0.00015578 RMS(Int)= 0.22558347 Iteration 49 RMS(Cart)= 0.00015577 RMS(Int)= 0.22313029 Iteration 50 RMS(Cart)= 0.00015627 RMS(Int)= 0.22054710 Iteration 51 RMS(Cart)= 0.00015771 RMS(Int)= 0.21768563 Iteration 52 RMS(Cart)= 0.00016051 RMS(Int)= 0.21399237 Iteration 53 RMS(Cart)= 0.00016695 RMS(Int)= 0.18348860 Iteration 54 RMS(Cart)= 0.00028730 RMS(Int)= 0.29048890 Iteration 55 RMS(Cart)= 0.00033228 RMS(Int)= 0.27671408 Iteration 56 RMS(Cart)= 0.00006654 RMS(Int)= 0.27427525 Iteration 57 RMS(Cart)= 0.00007004 RMS(Int)= 0.27191152 Iteration 58 RMS(Cart)= 0.00007460 RMS(Int)= 0.26952551 Iteration 59 RMS(Cart)= 0.00007944 RMS(Int)= 0.26704539 Iteration 60 RMS(Cart)= 0.00008462 RMS(Int)= 0.26435101 Iteration 61 RMS(Cart)= 0.00009074 RMS(Int)= 0.26107275 Iteration 62 RMS(Cart)= 0.00009895 RMS(Int)= 0.25314248 Iteration 63 RMS(Cart)= 0.00012610 RMS(Int)= 0.22026083 Iteration 64 RMS(Cart)= 0.00013343 RMS(Int)= 0.24912107 Iteration 65 RMS(Cart)= 0.00014286 RMS(Int)= 0.22420423 Iteration 66 RMS(Cart)= 0.00011612 RMS(Int)= 0.23336071 Iteration 67 RMS(Cart)= 0.00020412 RMS(Int)= 0.24055964 Iteration 68 RMS(Cart)= 0.00004990 RMS(Int)= 0.23791103 Iteration 69 RMS(Cart)= 0.00005803 RMS(Int)= 0.23463050 Iteration 70 RMS(Cart)= 0.00006863 RMS(Int)= 0.22434714 Iteration 71 RMS(Cart)= 0.00011005 RMS(Int)= 0.24936749 Iteration 72 RMS(Cart)= 0.00014655 RMS(Int)= 0.22122037 Iteration 73 RMS(Cart)= 0.00012626 RMS(Int)= 0.25145440 Iteration 74 RMS(Cart)= 0.00013645 RMS(Int)= 0.22031966 Iteration 75 RMS(Cart)= 0.00013094 RMS(Int)= 0.25196167 Iteration 76 RMS(Cart)= 0.00013394 RMS(Int)= 0.22007515 Iteration 77 RMS(Cart)= 0.00013223 RMS(Int)= 0.25207758 Iteration 78 RMS(Cart)= 0.00013334 RMS(Int)= 0.22003948 Iteration 79 RMS(Cart)= 0.00013246 RMS(Int)= 0.25205831 Iteration 80 RMS(Cart)= 0.00013336 RMS(Int)= 0.22010734 Iteration 81 RMS(Cart)= 0.00013221 RMS(Int)= 0.25193139 Iteration 82 RMS(Cart)= 0.00013382 RMS(Int)= 0.22030835 Iteration 83 RMS(Cart)= 0.00013141 RMS(Int)= 0.25160523 Iteration 84 RMS(Cart)= 0.00013504 RMS(Int)= 0.22078728 Iteration 85 RMS(Cart)= 0.00012948 RMS(Int)= 0.25079748 Iteration 86 RMS(Cart)= 0.00013808 RMS(Int)= 0.22190047 Iteration 87 RMS(Cart)= 0.00012502 RMS(Int)= 0.24857901 Iteration 88 RMS(Cart)= 0.00014573 RMS(Int)= 0.22463928 Iteration 89 RMS(Cart)= 0.00011402 RMS(Int)= 0.23321432 Iteration 90 RMS(Cart)= 0.00020487 RMS(Int)= 0.24070672 Iteration 91 RMS(Cart)= 0.00004930 RMS(Int)= 0.23807104 Iteration 92 RMS(Cart)= 0.00005740 RMS(Int)= 0.23483276 Iteration 93 RMS(Cart)= 0.00006785 RMS(Int)= 0.22582520 Iteration 94 RMS(Cart)= 0.00010353 RMS(Int)= 0.24779358 Iteration 95 RMS(Cart)= 0.00015251 RMS(Int)= 0.22383047 Iteration 96 RMS(Cart)= 0.00011548 RMS(Int)= 0.24749921 Iteration 97 RMS(Cart)= 0.00015083 RMS(Int)= 0.22564933 Iteration 98 RMS(Cart)= 0.00010954 RMS(Int)= 0.21926615 Iteration 99 RMS(Cart)= 0.00025449 RMS(Int)= 0.25472343 Iteration100 RMS(Cart)= 0.00011548 RMS(Int)= 0.23298286 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00279812 RMS(Int)= 0.04543199 Iteration 2 RMS(Cart)= 0.00070831 RMS(Int)= 0.04415229 Iteration 3 RMS(Cart)= 0.00066077 RMS(Int)= 0.04295873 Iteration 4 RMS(Cart)= 0.00061835 RMS(Int)= 0.04184202 Iteration 5 RMS(Cart)= 0.00058029 RMS(Int)= 0.04079427 Iteration 6 RMS(Cart)= 0.00054597 RMS(Int)= 0.03980865 Iteration 7 RMS(Cart)= 0.00051490 RMS(Int)= 0.03887931 Iteration 8 RMS(Cart)= 0.00048664 RMS(Int)= 0.03800111 Iteration 9 RMS(Cart)= 0.00046086 RMS(Int)= 0.03716959 Iteration 10 RMS(Cart)= 0.00043725 RMS(Int)= 0.03638079 Iteration 11 RMS(Cart)= 0.00041555 RMS(Int)= 0.03563123 Iteration 12 RMS(Cart)= 0.00039557 RMS(Int)= 0.03491782 Iteration 13 RMS(Cart)= 0.00037711 RMS(Int)= 0.03423780 Iteration 14 RMS(Cart)= 0.00036001 RMS(Int)= 0.03358869 Iteration 15 RMS(Cart)= 0.00034414 RMS(Int)= 0.03296827 Iteration 16 RMS(Cart)= 0.00032936 RMS(Int)= 0.03237455 Iteration 17 RMS(Cart)= 0.00031559 RMS(Int)= 0.03180570 Iteration 18 RMS(Cart)= 0.00030272 RMS(Int)= 0.03126011 Iteration 19 RMS(Cart)= 0.00029066 RMS(Int)= 0.03073626 Iteration 20 RMS(Cart)= 0.00027936 RMS(Int)= 0.03023281 Iteration 21 RMS(Cart)= 0.00026874 RMS(Int)= 0.02974850 Iteration 22 RMS(Cart)= 0.00025874 RMS(Int)= 0.02928221 Iteration 23 RMS(Cart)= 0.00024931 RMS(Int)= 0.02883288 Iteration 24 RMS(Cart)= 0.00024041 RMS(Int)= 0.02839955 Iteration 25 RMS(Cart)= 0.00023198 RMS(Int)= 0.02798133 Iteration 26 RMS(Cart)= 0.00022400 RMS(Int)= 0.02757741 Iteration 27 RMS(Cart)= 0.00021642 RMS(Int)= 0.02718701 Iteration 28 RMS(Cart)= 0.00020920 RMS(Int)= 0.02680942 Iteration 29 RMS(Cart)= 0.00020232 RMS(Int)= 0.02644396 Iteration 30 RMS(Cart)= 0.00019574 RMS(Int)= 0.02608994 Iteration 31 RMS(Cart)= 0.00018940 RMS(Int)= 0.02574669 Iteration 32 RMS(Cart)= 0.00018326 RMS(Int)= 0.02541330 Iteration 33 RMS(Cart)= 0.00017721 RMS(Int)= 0.02508811 Iteration 34 RMS(Cart)= 0.00017101 RMS(Int)= 0.02476241 Iteration 35 RMS(Cart)= 0.00016321 RMS(Int)= 0.46968554 Iteration 36 RMS(Cart)= 0.01233800 RMS(Int)= 0.46840988 Iteration 37 RMS(Cart)= 0.00105796 RMS(Int)= 0.43863906 Iteration 38 RMS(Cart)= 0.00098874 RMS(Int)= 0.40867688 Iteration 39 RMS(Cart)= 0.00102827 RMS(Int)= 0.37863390 Iteration 40 RMS(Cart)= 0.00103888 RMS(Int)= 0.34867842 Iteration 41 RMS(Cart)= 0.00102296 RMS(Int)= 0.31893982 Iteration 42 RMS(Cart)= 0.00099367 RMS(Int)= 0.28992876 Iteration 43 RMS(Cart)= 0.00095326 RMS(Int)= 0.26376807 Iteration 44 RMS(Cart)= 0.00073063 RMS(Int)= 0.24737243 Iteration 45 RMS(Cart)= 0.00028736 RMS(Int)= 0.24249715 Iteration 46 RMS(Cart)= 0.00019025 RMS(Int)= 0.23942846 Iteration 47 RMS(Cart)= 0.00016563 RMS(Int)= 0.23678440 Iteration 48 RMS(Cart)= 0.00015523 RMS(Int)= 0.23430970 Iteration 49 RMS(Cart)= 0.00014985 RMS(Int)= 0.23191425 Iteration 50 RMS(Cart)= 0.00014683 RMS(Int)= 0.22955239 Iteration 51 RMS(Cart)= 0.00014515 RMS(Int)= 0.22719294 Iteration 52 RMS(Cart)= 0.00014436 RMS(Int)= 0.22480698 Iteration 53 RMS(Cart)= 0.00014425 RMS(Int)= 0.22235791 Iteration 54 RMS(Cart)= 0.00014460 RMS(Int)= 0.21978486 Iteration 55 RMS(Cart)= 0.00014583 RMS(Int)= 0.21694901 Iteration 56 RMS(Cart)= 0.00014824 RMS(Int)= 0.21335594 Iteration 57 RMS(Cart)= 0.00015372 RMS(Int)= 0.19724778 Iteration 58 RMS(Cart)= 0.00020974 RMS(Int)= 0.27652450 Iteration 59 RMS(Cart)= 0.00003656 RMS(Int)= 0.27406933 Iteration 60 RMS(Cart)= 0.00004375 RMS(Int)= 0.27132396 Iteration 61 RMS(Cart)= 0.00005181 RMS(Int)= 0.26758453 Iteration 62 RMS(Cart)= 0.00006330 RMS(Int)= 0.19312664 Iteration 63 RMS(Cart)= 0.00022518 RMS(Int)= 0.28079305 Iteration 64 RMS(Cart)= 0.00002335 RMS(Int)= 0.27829620 Iteration 65 RMS(Cart)= 0.00003005 RMS(Int)= 0.27591594 Iteration 66 RMS(Cart)= 0.00003850 RMS(Int)= 0.27334827 Iteration 67 RMS(Cart)= 0.00004486 RMS(Int)= 0.27031513 Iteration 68 RMS(Cart)= 0.00005412 RMS(Int)= 0.26430103 Iteration 69 RMS(Cart)= 0.00007483 RMS(Int)= 0.20870075 Iteration 70 RMS(Cart)= 0.00016490 RMS(Int)= 0.26445904 Iteration 71 RMS(Cart)= 0.00008013 RMS(Int)= 0.25814352 Iteration 72 RMS(Cart)= 0.00010013 RMS(Int)= 0.21481028 Iteration 73 RMS(Cart)= 0.00014059 RMS(Int)= 0.25750907 Iteration 74 RMS(Cart)= 0.00010534 RMS(Int)= 0.21165357 Iteration 75 RMS(Cart)= 0.00015111 RMS(Int)= 0.26185037 Iteration 76 RMS(Cart)= 0.00009102 RMS(Int)= 0.25401424 Iteration 77 RMS(Cart)= 0.00011611 RMS(Int)= 0.21931801 Iteration 78 RMS(Cart)= 0.00012317 RMS(Int)= 0.25009474 Iteration 79 RMS(Cart)= 0.00013161 RMS(Int)= 0.22315502 Iteration 80 RMS(Cart)= 0.00010777 RMS(Int)= 0.23624487 Iteration 81 RMS(Cart)= 0.00018061 RMS(Int)= 0.23759373 Iteration 82 RMS(Cart)= 0.00005351 RMS(Int)= 0.23472488 Iteration 83 RMS(Cart)= 0.00006158 RMS(Int)= 0.23050865 Iteration 84 RMS(Cart)= 0.00007484 RMS(Int)= 0.23894314 Iteration 85 RMS(Cart)= 0.00017273 RMS(Int)= 0.23475487 Iteration 86 RMS(Cart)= 0.00006376 RMS(Int)= 0.23138365 Iteration 87 RMS(Cart)= 0.00007341 RMS(Int)= 0.21894146 Iteration 88 RMS(Cart)= 0.00012022 RMS(Int)= 0.25479596 Iteration 89 RMS(Cart)= 0.00011818 RMS(Int)= 0.20148679 Iteration 90 RMS(Cart)= 0.00019248 RMS(Int)= 0.27237591 Iteration 91 RMS(Cart)= 0.00005262 RMS(Int)= 0.26962670 Iteration 92 RMS(Cart)= 0.00006017 RMS(Int)= 0.26597776 Iteration 93 RMS(Cart)= 0.00007105 RMS(Int)= 0.17010118 Iteration 94 RMS(Cart)= 0.00030826 RMS(Int)= 0.30388448 Iteration 95 RMS(Cart)= 0.00100226 RMS(Int)= 0.29688319 Iteration 96 RMS(Cart)= 0.00032947 RMS(Int)= 0.26857492 Iteration 97 RMS(Cart)= 0.00013111 RMS(Int)= 0.26620634 Iteration 98 RMS(Cart)= 0.00012985 RMS(Int)= 0.26384620 Iteration 99 RMS(Cart)= 0.00012936 RMS(Int)= 0.26146016 Iteration100 RMS(Cart)= 0.00012952 RMS(Int)= 0.25900713 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00264069 RMS(Int)= 0.04247679 Iteration 2 RMS(Cart)= 0.00063512 RMS(Int)= 0.04134020 Iteration 3 RMS(Cart)= 0.00059500 RMS(Int)= 0.04027563 Iteration 4 RMS(Cart)= 0.00055895 RMS(Int)= 0.03927578 Iteration 5 RMS(Cart)= 0.00052639 RMS(Int)= 0.03833434 Iteration 6 RMS(Cart)= 0.00049687 RMS(Int)= 0.03744588 Iteration 7 RMS(Cart)= 0.00046999 RMS(Int)= 0.03660564 Iteration 8 RMS(Cart)= 0.00044543 RMS(Int)= 0.03580945 Iteration 9 RMS(Cart)= 0.00042292 RMS(Int)= 0.03505363 Iteration 10 RMS(Cart)= 0.00040222 RMS(Int)= 0.03433493 Iteration 11 RMS(Cart)= 0.00038313 RMS(Int)= 0.03365045 Iteration 12 RMS(Cart)= 0.00036547 RMS(Int)= 0.03299762 Iteration 13 RMS(Cart)= 0.00034911 RMS(Int)= 0.03237411 Iteration 14 RMS(Cart)= 0.00033391 RMS(Int)= 0.03177784 Iteration 15 RMS(Cart)= 0.00031975 RMS(Int)= 0.03120693 Iteration 16 RMS(Cart)= 0.00030654 RMS(Int)= 0.03065967 Iteration 17 RMS(Cart)= 0.00029419 RMS(Int)= 0.03013453 Iteration 18 RMS(Cart)= 0.00028262 RMS(Int)= 0.02963010 Iteration 19 RMS(Cart)= 0.00027177 RMS(Int)= 0.02914508 Iteration 20 RMS(Cart)= 0.00026157 RMS(Int)= 0.02867831 Iteration 21 RMS(Cart)= 0.00025197 RMS(Int)= 0.02822871 Iteration 22 RMS(Cart)= 0.00024292 RMS(Int)= 0.02779529 Iteration 23 RMS(Cart)= 0.00023438 RMS(Int)= 0.02737714 Iteration 24 RMS(Cart)= 0.00022630 RMS(Int)= 0.02697341 Iteration 25 RMS(Cart)= 0.00021865 RMS(Int)= 0.02658334 Iteration 26 RMS(Cart)= 0.00021140 RMS(Int)= 0.02620620 Iteration 27 RMS(Cart)= 0.00020452 RMS(Int)= 0.02584132 Iteration 28 RMS(Cart)= 0.00019798 RMS(Int)= 0.02548808 Iteration 29 RMS(Cart)= 0.00019176 RMS(Int)= 0.02514591 Iteration 30 RMS(Cart)= 0.00018582 RMS(Int)= 0.02481426 Iteration 31 RMS(Cart)= 0.00018016 RMS(Int)= 0.02449262 Iteration 32 RMS(Cart)= 0.00017475 RMS(Int)= 0.02418053 Iteration 33 RMS(Cart)= 0.00016956 RMS(Int)= 0.02387753 Iteration 34 RMS(Cart)= 0.00016458 RMS(Int)= 0.02358318 Iteration 35 RMS(Cart)= 0.00015979 RMS(Int)= 0.02329703 Iteration 36 RMS(Cart)= 0.00015517 RMS(Int)= 0.02301859 Iteration 37 RMS(Cart)= 0.00015066 RMS(Int)= 0.02274728 Iteration 38 RMS(Cart)= 0.00014621 RMS(Int)= 0.02248193 Iteration 39 RMS(Cart)= 0.00014167 RMS(Int)= 0.02221787 Iteration 40 RMS(Cart)= 0.00013637 RMS(Int)= 0.46961376 Iteration 41 RMS(Cart)= 0.01112743 RMS(Int)= 0.46866967 Iteration 42 RMS(Cart)= 0.00096329 RMS(Int)= 0.43886793 Iteration 43 RMS(Cart)= 0.00090922 RMS(Int)= 0.40894808 Iteration 44 RMS(Cart)= 0.00094901 RMS(Int)= 0.37888617 Iteration 45 RMS(Cart)= 0.00096077 RMS(Int)= 0.34890093 Iteration 46 RMS(Cart)= 0.00094771 RMS(Int)= 0.31911729 Iteration 47 RMS(Cart)= 0.00092071 RMS(Int)= 0.29002811 Iteration 48 RMS(Cart)= 0.00088423 RMS(Int)= 0.26367313 Iteration 49 RMS(Cart)= 0.00068876 RMS(Int)= 0.24676959 Iteration 50 RMS(Cart)= 0.00027556 RMS(Int)= 0.24167177 Iteration 51 RMS(Cart)= 0.00017768 RMS(Int)= 0.23856006 Iteration 52 RMS(Cart)= 0.00015365 RMS(Int)= 0.23589810 Iteration 53 RMS(Cart)= 0.00014360 RMS(Int)= 0.23341355 Iteration 54 RMS(Cart)= 0.00013841 RMS(Int)= 0.23101218 Iteration 55 RMS(Cart)= 0.00013547 RMS(Int)= 0.22864694 Iteration 56 RMS(Cart)= 0.00013380 RMS(Int)= 0.22628631 Iteration 57 RMS(Cart)= 0.00013296 RMS(Int)= 0.22390160 Iteration 58 RMS(Cart)= 0.00013276 RMS(Int)= 0.22145729 Iteration 59 RMS(Cart)= 0.00013315 RMS(Int)= 0.21889484 Iteration 60 RMS(Cart)= 0.00013403 RMS(Int)= 0.21608628 Iteration 61 RMS(Cart)= 0.00013605 RMS(Int)= 0.21259334 Iteration 62 RMS(Cart)= 0.00014067 RMS(Int)= 0.20164452 Iteration 63 RMS(Cart)= 0.00017297 RMS(Int)= 0.27187635 Iteration 64 RMS(Cart)= 0.00005127 RMS(Int)= 0.26883983 Iteration 65 RMS(Cart)= 0.00005910 RMS(Int)= 0.26330988 Iteration 66 RMS(Cart)= 0.00007567 RMS(Int)= 0.20925338 Iteration 67 RMS(Cart)= 0.00014527 RMS(Int)= 0.26383174 Iteration 68 RMS(Cart)= 0.00007840 RMS(Int)= 0.25515350 Iteration 69 RMS(Cart)= 0.00010496 RMS(Int)= 0.21826194 Iteration 70 RMS(Cart)= 0.00011339 RMS(Int)= 0.25043277 Iteration 71 RMS(Cart)= 0.00012090 RMS(Int)= 0.22285543 Iteration 72 RMS(Cart)= 0.00009628 RMS(Int)= 0.21857253 Iteration 73 RMS(Cart)= 0.00021598 RMS(Int)= 0.25530788 Iteration 74 RMS(Cart)= 0.00023017 RMS(Int)= 0.24045044 Iteration 75 RMS(Cart)= 0.00005484 RMS(Int)= 0.23808228 Iteration 76 RMS(Cart)= 0.00005897 RMS(Int)= 0.23570204 Iteration 77 RMS(Cart)= 0.00006340 RMS(Int)= 0.23323990 Iteration 78 RMS(Cart)= 0.00006826 RMS(Int)= 0.23058866 Iteration 79 RMS(Cart)= 0.00007354 RMS(Int)= 0.22745538 Iteration 80 RMS(Cart)= 0.00008060 RMS(Int)= 0.22163871 Iteration 81 RMS(Cart)= 0.00009750 RMS(Int)= 0.25092753 Iteration 82 RMS(Cart)= 0.00012255 RMS(Int)= 0.22132809 Iteration 83 RMS(Cart)= 0.00010035 RMS(Int)= 0.24898100 Iteration 84 RMS(Cart)= 0.00012732 RMS(Int)= 0.22422639 Iteration 85 RMS(Cart)= 0.00009112 RMS(Int)= 0.11788678 Iteration 86 RMS(Cart)= 0.00040153 RMS(Int)= 0.35612784 Iteration 87 RMS(Cart)= 0.00295648 RMS(Int)= 0.35251572 Iteration 88 RMS(Cart)= 0.00056168 RMS(Int)= 0.32360434 Iteration 89 RMS(Cart)= 0.00092127 RMS(Int)= 0.29670070 Iteration 90 RMS(Cart)= 0.00073845 RMS(Int)= 0.28069869 Iteration 91 RMS(Cart)= 0.00026643 RMS(Int)= 0.27626284 Iteration 92 RMS(Cart)= 0.00018415 RMS(Int)= 0.27328763 Iteration 93 RMS(Cart)= 0.00016139 RMS(Int)= 0.27067936 Iteration 94 RMS(Cart)= 0.00015101 RMS(Int)= 0.26822147 Iteration 95 RMS(Cart)= 0.00014511 RMS(Int)= 0.26583313 Iteration 96 RMS(Cart)= 0.00014134 RMS(Int)= 0.26347165 Iteration 97 RMS(Cart)= 0.00013878 RMS(Int)= 0.26110631 Iteration 98 RMS(Cart)= 0.00013700 RMS(Int)= 0.25870671 Iteration 99 RMS(Cart)= 0.00013599 RMS(Int)= 0.25623137 Iteration100 RMS(Cart)= 0.00013529 RMS(Int)= 0.25360648 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00249924 RMS(Int)= 0.03959856 Iteration 2 RMS(Cart)= 0.00057180 RMS(Int)= 0.03859089 Iteration 3 RMS(Cart)= 0.00053777 RMS(Int)= 0.03764340 Iteration 4 RMS(Cart)= 0.00050699 RMS(Int)= 0.03675033 Iteration 5 RMS(Cart)= 0.00047903 RMS(Int)= 0.03590669 Iteration 6 RMS(Cart)= 0.00045353 RMS(Int)= 0.03510811 Iteration 7 RMS(Cart)= 0.00043021 RMS(Int)= 0.03435075 Iteration 8 RMS(Cart)= 0.00040879 RMS(Int)= 0.03363123 Iteration 9 RMS(Cart)= 0.00038908 RMS(Int)= 0.03294653 Iteration 10 RMS(Cart)= 0.00037088 RMS(Int)= 0.03229399 Iteration 11 RMS(Cart)= 0.00035403 RMS(Int)= 0.03167120 Iteration 12 RMS(Cart)= 0.00033840 RMS(Int)= 0.03107601 Iteration 13 RMS(Cart)= 0.00032386 RMS(Int)= 0.03050649 Iteration 14 RMS(Cart)= 0.00031031 RMS(Int)= 0.02996089 Iteration 15 RMS(Cart)= 0.00029765 RMS(Int)= 0.02943762 Iteration 16 RMS(Cart)= 0.00028582 RMS(Int)= 0.02893523 Iteration 17 RMS(Cart)= 0.00027473 RMS(Int)= 0.02845241 Iteration 18 RMS(Cart)= 0.00026431 RMS(Int)= 0.02798797 Iteration 19 RMS(Cart)= 0.00025452 RMS(Int)= 0.02754080 Iteration 20 RMS(Cart)= 0.00024529 RMS(Int)= 0.02710989 Iteration 21 RMS(Cart)= 0.00023659 RMS(Int)= 0.02669431 Iteration 22 RMS(Cart)= 0.00022838 RMS(Int)= 0.02629321 Iteration 23 RMS(Cart)= 0.00022061 RMS(Int)= 0.02590580 Iteration 24 RMS(Cart)= 0.00021326 RMS(Int)= 0.02553135 Iteration 25 RMS(Cart)= 0.00020628 RMS(Int)= 0.02516918 Iteration 26 RMS(Cart)= 0.00019966 RMS(Int)= 0.02481866 Iteration 27 RMS(Cart)= 0.00019338 RMS(Int)= 0.02447920 Iteration 28 RMS(Cart)= 0.00018739 RMS(Int)= 0.02415027 Iteration 29 RMS(Cart)= 0.00018170 RMS(Int)= 0.02383134 Iteration 30 RMS(Cart)= 0.00017627 RMS(Int)= 0.02352196 Iteration 31 RMS(Cart)= 0.00017109 RMS(Int)= 0.02322167 Iteration 32 RMS(Cart)= 0.00016614 RMS(Int)= 0.02293007 Iteration 33 RMS(Cart)= 0.00016141 RMS(Int)= 0.02264675 Iteration 34 RMS(Cart)= 0.00015688 RMS(Int)= 0.02237136 Iteration 35 RMS(Cart)= 0.00015254 RMS(Int)= 0.02210356 Iteration 36 RMS(Cart)= 0.00014838 RMS(Int)= 0.02184300 Iteration 37 RMS(Cart)= 0.00014438 RMS(Int)= 0.02158940 Iteration 38 RMS(Cart)= 0.00014054 RMS(Int)= 0.02134244 Iteration 39 RMS(Cart)= 0.00013684 RMS(Int)= 0.02110185 Iteration 40 RMS(Cart)= 0.00013326 RMS(Int)= 0.02086734 Iteration 41 RMS(Cart)= 0.00012981 RMS(Int)= 0.02063864 Iteration 42 RMS(Cart)= 0.00012645 RMS(Int)= 0.02041541 Iteration 43 RMS(Cart)= 0.00012318 RMS(Int)= 0.02019725 Iteration 44 RMS(Cart)= 0.00011992 RMS(Int)= 0.01998344 Iteration 45 RMS(Cart)= 0.00006224 RMS(Int)= 0.01987328 Iteration 46 RMS(Cart)= 0.00006136 RMS(Int)= 0.01976387 Iteration 47 RMS(Cart)= 0.00000806 RMS(Int)= 0.01974979 Iteration 48 RMS(Cart)= 0.00000804 RMS(Int)= 0.01973574 Iteration 49 RMS(Cart)= 0.00000801 RMS(Int)= 0.01972174 Iteration 50 RMS(Cart)= 0.00000798 RMS(Int)= 0.01970779 Iteration 51 RMS(Cart)= 0.00000795 RMS(Int)= 0.01969387 Iteration 52 RMS(Cart)= 0.00000793 RMS(Int)= 0.01967999 Iteration 53 RMS(Cart)= 0.00000792 RMS(Int)= 0.01966612 Iteration 54 RMS(Cart)= 0.00000789 RMS(Int)= 0.01965229 Iteration 55 RMS(Cart)= 0.00000787 RMS(Int)= 0.01963848 Iteration 56 RMS(Cart)= 0.00000785 RMS(Int)= 0.01962469 Iteration 57 RMS(Cart)= 0.00000783 RMS(Int)= 0.01961091 Iteration 58 RMS(Cart)= 0.00000780 RMS(Int)= 0.01959713 Iteration 59 RMS(Cart)= 0.00000778 RMS(Int)= 0.01958329 Iteration 60 RMS(Cart)= 0.00000776 RMS(Int)= 0.01956925 Iteration 61 RMS(Cart)= 0.00000774 RMS(Int)= 0.01955212 Iteration 62 RMS(Cart)= 0.00000772 RMS(Int)= 0.47001728 Iteration 63 RMS(Cart)= 0.00998373 RMS(Int)= 0.46932713 Iteration 64 RMS(Cart)= 0.00086784 RMS(Int)= 0.43954667 Iteration 65 RMS(Cart)= 0.00082895 RMS(Int)= 0.40968557 Iteration 66 RMS(Cart)= 0.00086941 RMS(Int)= 0.37960596 Iteration 67 RMS(Cart)= 0.00088260 RMS(Int)= 0.34959130 Iteration 68 RMS(Cart)= 0.00087245 RMS(Int)= 0.31975870 Iteration 69 RMS(Cart)= 0.00084773 RMS(Int)= 0.29056976 Iteration 70 RMS(Cart)= 0.00081596 RMS(Int)= 0.26392666 Iteration 71 RMS(Cart)= 0.00065148 RMS(Int)= 0.24623120 Iteration 72 RMS(Cart)= 0.00026854 RMS(Int)= 0.24075478 Iteration 73 RMS(Cart)= 0.00016592 RMS(Int)= 0.23757701 Iteration 74 RMS(Cart)= 0.00014196 RMS(Int)= 0.23488972 Iteration 75 RMS(Cart)= 0.00013214 RMS(Int)= 0.23239206 Iteration 76 RMS(Cart)= 0.00012708 RMS(Int)= 0.22998322 Iteration 77 RMS(Cart)= 0.00012420 RMS(Int)= 0.22761406 Iteration 78 RMS(Cart)= 0.00012254 RMS(Int)= 0.22525244 Iteration 79 RMS(Cart)= 0.00012166 RMS(Int)= 0.22286989 Iteration 80 RMS(Cart)= 0.00012137 RMS(Int)= 0.22043220 Iteration 81 RMS(Cart)= 0.00012163 RMS(Int)= 0.21788446 Iteration 82 RMS(Cart)= 0.00012229 RMS(Int)= 0.21511083 Iteration 83 RMS(Cart)= 0.00012394 RMS(Int)= 0.21173697 Iteration 84 RMS(Cart)= 0.00012769 RMS(Int)= 0.20379686 Iteration 85 RMS(Cart)= 0.00014694 RMS(Int)= 0.26932841 Iteration 86 RMS(Cart)= 0.00005668 RMS(Int)= 0.26514327 Iteration 87 RMS(Cart)= 0.00006705 RMS(Int)= 0.20374023 Iteration 88 RMS(Cart)= 0.00014573 RMS(Int)= 0.26985663 Iteration 89 RMS(Cart)= 0.00005637 RMS(Int)= 0.26636895 Iteration 90 RMS(Cart)= 0.00006437 RMS(Int)= 0.24304166 Iteration 91 RMS(Cart)= 0.00012294 RMS(Int)= 0.23074368 Iteration 92 RMS(Cart)= 0.00005852 RMS(Int)= 0.22685838 Iteration 93 RMS(Cart)= 0.00006810 RMS(Int)= 0.23532081 Iteration 94 RMS(Cart)= 0.00016039 RMS(Int)= 0.23843501 Iteration 95 RMS(Cart)= 0.00003504 RMS(Int)= 0.23587258 Iteration 96 RMS(Cart)= 0.00004115 RMS(Int)= 0.23285512 Iteration 97 RMS(Cart)= 0.00004783 RMS(Int)= 0.22751643 Iteration 98 RMS(Cart)= 0.00006383 RMS(Int)= 0.24491893 Iteration 99 RMS(Cart)= 0.00013279 RMS(Int)= 0.22823338 Iteration100 RMS(Cart)= 0.00006574 RMS(Int)= 0.22214865 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00237664 RMS(Int)= 0.03681536 Iteration 2 RMS(Cart)= 0.00051805 RMS(Int)= 0.03592305 Iteration 3 RMS(Cart)= 0.00048896 RMS(Int)= 0.03508106 Iteration 4 RMS(Cart)= 0.00046249 RMS(Int)= 0.03428484 Iteration 5 RMS(Cart)= 0.00043831 RMS(Int)= 0.03353042 Iteration 6 RMS(Cart)= 0.00041615 RMS(Int)= 0.03281430 Iteration 7 RMS(Cart)= 0.00039578 RMS(Int)= 0.03213337 Iteration 8 RMS(Cart)= 0.00037700 RMS(Int)= 0.03148489 Iteration 9 RMS(Cart)= 0.00035964 RMS(Int)= 0.03086640 Iteration 10 RMS(Cart)= 0.00034355 RMS(Int)= 0.03027570 Iteration 11 RMS(Cart)= 0.00032861 RMS(Int)= 0.02971080 Iteration 12 RMS(Cart)= 0.00031470 RMS(Int)= 0.02916993 Iteration 13 RMS(Cart)= 0.00030172 RMS(Int)= 0.02865146 Iteration 14 RMS(Cart)= 0.00028958 RMS(Int)= 0.02815393 Iteration 15 RMS(Cart)= 0.00027822 RMS(Int)= 0.02767601 Iteration 16 RMS(Cart)= 0.00026757 RMS(Int)= 0.02721647 Iteration 17 RMS(Cart)= 0.00025756 RMS(Int)= 0.02677420 Iteration 18 RMS(Cart)= 0.00024814 RMS(Int)= 0.02634818 Iteration 19 RMS(Cart)= 0.00023926 RMS(Int)= 0.02593747 Iteration 20 RMS(Cart)= 0.00023088 RMS(Int)= 0.02554121 Iteration 21 RMS(Cart)= 0.00022296 RMS(Int)= 0.02515859 Iteration 22 RMS(Cart)= 0.00021547 RMS(Int)= 0.02478889 Iteration 23 RMS(Cart)= 0.00020838 RMS(Int)= 0.02443142 Iteration 24 RMS(Cart)= 0.00020165 RMS(Int)= 0.02408555 Iteration 25 RMS(Cart)= 0.00019526 RMS(Int)= 0.02375068 Iteration 26 RMS(Cart)= 0.00018919 RMS(Int)= 0.02342627 Iteration 27 RMS(Cart)= 0.00018341 RMS(Int)= 0.02311182 Iteration 28 RMS(Cart)= 0.00017790 RMS(Int)= 0.02280684 Iteration 29 RMS(Cart)= 0.00017266 RMS(Int)= 0.02251088 Iteration 30 RMS(Cart)= 0.00016765 RMS(Int)= 0.02222355 Iteration 31 RMS(Cart)= 0.00016287 RMS(Int)= 0.02194444 Iteration 32 RMS(Cart)= 0.00015830 RMS(Int)= 0.02167318 Iteration 33 RMS(Cart)= 0.00015393 RMS(Int)= 0.02140944 Iteration 34 RMS(Cart)= 0.00014975 RMS(Int)= 0.02115289 Iteration 35 RMS(Cart)= 0.00014573 RMS(Int)= 0.02090324 Iteration 36 RMS(Cart)= 0.00014189 RMS(Int)= 0.02066018 Iteration 37 RMS(Cart)= 0.00013820 RMS(Int)= 0.02042345 Iteration 38 RMS(Cart)= 0.00013465 RMS(Int)= 0.02019280 Iteration 39 RMS(Cart)= 0.00013125 RMS(Int)= 0.01996798 Iteration 40 RMS(Cart)= 0.00012797 RMS(Int)= 0.01974877 Iteration 41 RMS(Cart)= 0.00012481 RMS(Int)= 0.01953495 Iteration 42 RMS(Cart)= 0.00012177 RMS(Int)= 0.01932632 Iteration 43 RMS(Cart)= 0.00011884 RMS(Int)= 0.01912267 Iteration 44 RMS(Cart)= 0.00011601 RMS(Int)= 0.01892382 Iteration 45 RMS(Cart)= 0.00011328 RMS(Int)= 0.01872958 Iteration 46 RMS(Cart)= 0.00011063 RMS(Int)= 0.01853979 Iteration 47 RMS(Cart)= 0.00010807 RMS(Int)= 0.01835426 Iteration 48 RMS(Cart)= 0.00010558 RMS(Int)= 0.01817281 Iteration 49 RMS(Cart)= 0.00010316 RMS(Int)= 0.01799526 Iteration 50 RMS(Cart)= 0.00005227 RMS(Int)= 0.01790576 Iteration 51 RMS(Cart)= 0.00005165 RMS(Int)= 0.01781727 Iteration 52 RMS(Cart)= 0.00005103 RMS(Int)= 0.01772974 Iteration 53 RMS(Cart)= 0.00005043 RMS(Int)= 0.01764313 Iteration 54 RMS(Cart)= 0.00000421 RMS(Int)= 0.01763596 Iteration 55 RMS(Cart)= 0.00000420 RMS(Int)= 0.01762881 Iteration 56 RMS(Cart)= 0.00000419 RMS(Int)= 0.01762167 Iteration 57 RMS(Cart)= 0.00000418 RMS(Int)= 0.01761455 Iteration 58 RMS(Cart)= 0.00000418 RMS(Int)= 0.01760745 Iteration 59 RMS(Cart)= 0.00000417 RMS(Int)= 0.01760035 Iteration 60 RMS(Cart)= 0.00000416 RMS(Int)= 0.01759328 Iteration 61 RMS(Cart)= 0.00000415 RMS(Int)= 0.01758621 Iteration 62 RMS(Cart)= 0.00000414 RMS(Int)= 0.01757916 Iteration 63 RMS(Cart)= 0.00000413 RMS(Int)= 0.01757213 Iteration 64 RMS(Cart)= 0.00000413 RMS(Int)= 0.01756511 Iteration 65 RMS(Cart)= 0.00000412 RMS(Int)= 0.01755810 Iteration 66 RMS(Cart)= 0.00000411 RMS(Int)= 0.01755111 Iteration 67 RMS(Cart)= 0.00000410 RMS(Int)= 0.01754413 Iteration 68 RMS(Cart)= 0.00000409 RMS(Int)= 0.01753717 Iteration 69 RMS(Cart)= 0.00000408 RMS(Int)= 0.01753022 Iteration 70 RMS(Cart)= 0.00000407 RMS(Int)= 0.01752328 Iteration 71 RMS(Cart)= 0.00000407 RMS(Int)= 0.01751636 Iteration 72 RMS(Cart)= 0.00000406 RMS(Int)= 0.01750946 Iteration 73 RMS(Cart)= 0.00000405 RMS(Int)= 0.01750256 Iteration 74 RMS(Cart)= 0.00000404 RMS(Int)= 0.01749568 Iteration 75 RMS(Cart)= 0.00000403 RMS(Int)= 0.01748882 Iteration 76 RMS(Cart)= 0.00000403 RMS(Int)= 0.01748196 Iteration 77 RMS(Cart)= 0.00000402 RMS(Int)= 0.01747513 Iteration 78 RMS(Cart)= 0.00000401 RMS(Int)= 0.01746830 Iteration 79 RMS(Cart)= 0.00000400 RMS(Int)= 0.01746149 Iteration 80 RMS(Cart)= 0.00000399 RMS(Int)= 0.01745469 Iteration 81 RMS(Cart)= 0.00000399 RMS(Int)= 0.01744791 Iteration 82 RMS(Cart)= 0.00000398 RMS(Int)= 0.01744114 Iteration 83 RMS(Cart)= 0.00000397 RMS(Int)= 0.01743438 Iteration 84 RMS(Cart)= 0.00000396 RMS(Int)= 0.01742764 Iteration 85 RMS(Cart)= 0.00000395 RMS(Int)= 0.01742091 Iteration 86 RMS(Cart)= 0.00000394 RMS(Int)= 0.01741419 Iteration 87 RMS(Cart)= 0.00000394 RMS(Int)= 0.01740749 Iteration 88 RMS(Cart)= 0.00000393 RMS(Int)= 0.01740080 Iteration 89 RMS(Cart)= 0.00000392 RMS(Int)= 0.01739412 Iteration 90 RMS(Cart)= 0.00000391 RMS(Int)= 0.01738746 Iteration 91 RMS(Cart)= 0.00000390 RMS(Int)= 0.01738081 Iteration 92 RMS(Cart)= 0.00000390 RMS(Int)= 0.01737418 Iteration 93 RMS(Cart)= 0.00000389 RMS(Int)= 0.01736756 Iteration 94 RMS(Cart)= 0.00000388 RMS(Int)= 0.01736095 Iteration 95 RMS(Cart)= 0.00000387 RMS(Int)= 0.01735436 Iteration 96 RMS(Cart)= 0.00000386 RMS(Int)= 0.01734778 Iteration 97 RMS(Cart)= 0.00000385 RMS(Int)= 0.01734122 Iteration 98 RMS(Cart)= 0.00000384 RMS(Int)= 0.01733467 Iteration 99 RMS(Cart)= 0.00000385 RMS(Int)= 0.01732811 Iteration100 RMS(Cart)= 0.00000384 RMS(Int)= 0.01732157 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00227594 RMS(Int)= 0.03415043 Iteration 2 RMS(Cart)= 0.00047364 RMS(Int)= 0.03336049 Iteration 3 RMS(Cart)= 0.00044848 RMS(Int)= 0.03261272 Iteration 4 RMS(Cart)= 0.00042546 RMS(Int)= 0.03190352 Iteration 5 RMS(Cart)= 0.00040434 RMS(Int)= 0.03122970 Iteration 6 RMS(Cart)= 0.00038489 RMS(Int)= 0.03058845 Iteration 7 RMS(Cart)= 0.00036693 RMS(Int)= 0.02997726 Iteration 8 RMS(Cart)= 0.00035031 RMS(Int)= 0.02939390 Iteration 9 RMS(Cart)= 0.00033489 RMS(Int)= 0.02883636 Iteration 10 RMS(Cart)= 0.00032054 RMS(Int)= 0.02830281 Iteration 11 RMS(Cart)= 0.00030717 RMS(Int)= 0.02779163 Iteration 12 RMS(Cart)= 0.00029469 RMS(Int)= 0.02730133 Iteration 13 RMS(Cart)= 0.00028301 RMS(Int)= 0.02683056 Iteration 14 RMS(Cart)= 0.00027206 RMS(Int)= 0.02637810 Iteration 15 RMS(Cart)= 0.00026179 RMS(Int)= 0.02594282 Iteration 16 RMS(Cart)= 0.00025212 RMS(Int)= 0.02552369 Iteration 17 RMS(Cart)= 0.00024302 RMS(Int)= 0.02511978 Iteration 18 RMS(Cart)= 0.00023444 RMS(Int)= 0.02473020 Iteration 19 RMS(Cart)= 0.00022633 RMS(Int)= 0.02435417 Iteration 20 RMS(Cart)= 0.00021867 RMS(Int)= 0.02399095 Iteration 21 RMS(Cart)= 0.00021141 RMS(Int)= 0.02363984 Iteration 22 RMS(Cart)= 0.00020453 RMS(Int)= 0.02330022 Iteration 23 RMS(Cart)= 0.00019801 RMS(Int)= 0.02297150 Iteration 24 RMS(Cart)= 0.00019181 RMS(Int)= 0.02265313 Iteration 25 RMS(Cart)= 0.00018591 RMS(Int)= 0.02234460 Iteration 26 RMS(Cart)= 0.00018030 RMS(Int)= 0.02204544 Iteration 27 RMS(Cart)= 0.00017495 RMS(Int)= 0.02175521 Iteration 28 RMS(Cart)= 0.00016985 RMS(Int)= 0.02147348 Iteration 29 RMS(Cart)= 0.00016498 RMS(Int)= 0.02119987 Iteration 30 RMS(Cart)= 0.00016033 RMS(Int)= 0.02093402 Iteration 31 RMS(Cart)= 0.00015589 RMS(Int)= 0.02067559 Iteration 32 RMS(Cart)= 0.00015163 RMS(Int)= 0.02042424 Iteration 33 RMS(Cart)= 0.00014756 RMS(Int)= 0.02017969 Iteration 34 RMS(Cart)= 0.00014365 RMS(Int)= 0.01994165 Iteration 35 RMS(Cart)= 0.00013991 RMS(Int)= 0.01970984 Iteration 36 RMS(Cart)= 0.00013632 RMS(Int)= 0.01948402 Iteration 37 RMS(Cart)= 0.00013287 RMS(Int)= 0.01926394 Iteration 38 RMS(Cart)= 0.00012955 RMS(Int)= 0.01904938 Iteration 39 RMS(Cart)= 0.00012637 RMS(Int)= 0.01884013 Iteration 40 RMS(Cart)= 0.00012330 RMS(Int)= 0.01863598 Iteration 41 RMS(Cart)= 0.00012035 RMS(Int)= 0.01843674 Iteration 42 RMS(Cart)= 0.00011750 RMS(Int)= 0.01824223 Iteration 43 RMS(Cart)= 0.00011476 RMS(Int)= 0.01805228 Iteration 44 RMS(Cart)= 0.00011212 RMS(Int)= 0.01786672 Iteration 45 RMS(Cart)= 0.00010956 RMS(Int)= 0.01768539 Iteration 46 RMS(Cart)= 0.00010710 RMS(Int)= 0.01750815 Iteration 47 RMS(Cart)= 0.00010472 RMS(Int)= 0.01733485 Iteration 48 RMS(Cart)= 0.00010242 RMS(Int)= 0.01716537 Iteration 49 RMS(Cart)= 0.00010019 RMS(Int)= 0.01699956 Iteration 50 RMS(Cart)= 0.00009804 RMS(Int)= 0.01683730 Iteration 51 RMS(Cart)= 0.00009595 RMS(Int)= 0.01667848 Iteration 52 RMS(Cart)= 0.00009393 RMS(Int)= 0.01652298 Iteration 53 RMS(Cart)= 0.00009198 RMS(Int)= 0.01637068 Iteration 54 RMS(Cart)= 0.00009007 RMS(Int)= 0.01622149 Iteration 55 RMS(Cart)= 0.00008822 RMS(Int)= 0.01607530 Iteration 56 RMS(Cart)= 0.00008642 RMS(Int)= 0.01593200 Iteration 57 RMS(Cart)= 0.00004267 RMS(Int)= 0.01586155 Iteration 58 RMS(Cart)= 0.00004223 RMS(Int)= 0.01579181 Iteration 59 RMS(Cart)= 0.00004179 RMS(Int)= 0.01572277 Iteration 60 RMS(Cart)= 0.00004137 RMS(Int)= 0.01565441 Iteration 61 RMS(Cart)= 0.00004094 RMS(Int)= 0.01558672 Iteration 62 RMS(Cart)= 0.00000148 RMS(Int)= 0.01558428 Iteration 63 RMS(Cart)= 0.00000148 RMS(Int)= 0.01558185 Iteration 64 RMS(Cart)= 0.00000148 RMS(Int)= 0.01557942 Iteration 65 RMS(Cart)= 0.00000148 RMS(Int)= 0.01557699 Iteration 66 RMS(Cart)= 0.00000148 RMS(Int)= 0.01557456 Iteration 67 RMS(Cart)= 0.00000147 RMS(Int)= 0.01557214 Iteration 68 RMS(Cart)= 0.00000147 RMS(Int)= 0.01556972 Iteration 69 RMS(Cart)= 0.00000147 RMS(Int)= 0.01556731 Iteration 70 RMS(Cart)= 0.00000147 RMS(Int)= 0.01556489 Iteration 71 RMS(Cart)= 0.00000147 RMS(Int)= 0.01556248 Iteration 72 RMS(Cart)= 0.00000146 RMS(Int)= 0.01556008 Iteration 73 RMS(Cart)= 0.00000146 RMS(Int)= 0.01555767 Iteration 74 RMS(Cart)= 0.00000146 RMS(Int)= 0.01555527 Iteration 75 RMS(Cart)= 0.00000146 RMS(Int)= 0.01555287 Iteration 76 RMS(Cart)= 0.00000146 RMS(Int)= 0.01555048 Iteration 77 RMS(Cart)= 0.00000146 RMS(Int)= 0.01554809 Iteration 78 RMS(Cart)= 0.00000145 RMS(Int)= 0.01554570 Iteration 79 RMS(Cart)= 0.00000145 RMS(Int)= 0.01554331 Iteration 80 RMS(Cart)= 0.00000145 RMS(Int)= 0.01554093 Iteration 81 RMS(Cart)= 0.00000145 RMS(Int)= 0.01553855 Iteration 82 RMS(Cart)= 0.00000145 RMS(Int)= 0.01553618 Iteration 83 RMS(Cart)= 0.00000144 RMS(Int)= 0.01553380 Iteration 84 RMS(Cart)= 0.00000144 RMS(Int)= 0.01553143 Iteration 85 RMS(Cart)= 0.00000144 RMS(Int)= 0.01552906 Iteration 86 RMS(Cart)= 0.00000144 RMS(Int)= 0.01552670 Iteration 87 RMS(Cart)= 0.00000144 RMS(Int)= 0.01552434 Iteration 88 RMS(Cart)= 0.00000144 RMS(Int)= 0.01552198 Iteration 89 RMS(Cart)= 0.00000143 RMS(Int)= 0.01551962 Iteration 90 RMS(Cart)= 0.00000143 RMS(Int)= 0.01551727 Iteration 91 RMS(Cart)= 0.00000143 RMS(Int)= 0.01551492 Iteration 92 RMS(Cart)= 0.00000143 RMS(Int)= 0.01551257 Iteration 93 RMS(Cart)= 0.00000143 RMS(Int)= 0.01551023 Iteration 94 RMS(Cart)= 0.00000142 RMS(Int)= 0.01550789 Iteration 95 RMS(Cart)= 0.00000142 RMS(Int)= 0.01550555 Iteration 96 RMS(Cart)= 0.00000142 RMS(Int)= 0.01550322 Iteration 97 RMS(Cart)= 0.00000142 RMS(Int)= 0.01550088 Iteration 98 RMS(Cart)= 0.00000142 RMS(Int)= 0.01549856 Iteration 99 RMS(Cart)= 0.00000142 RMS(Int)= 0.01549623 Iteration100 RMS(Cart)= 0.00000141 RMS(Int)= 0.01549391 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00220013 RMS(Int)= 0.03163368 Iteration 2 RMS(Cart)= 0.00043830 RMS(Int)= 0.03093356 Iteration 3 RMS(Cart)= 0.00041620 RMS(Int)= 0.03026894 Iteration 4 RMS(Cart)= 0.00039589 RMS(Int)= 0.02963694 Iteration 5 RMS(Cart)= 0.00037716 RMS(Int)= 0.02903501 Iteration 6 RMS(Cart)= 0.00035985 RMS(Int)= 0.02846086 Iteration 7 RMS(Cart)= 0.00034381 RMS(Int)= 0.02791246 Iteration 8 RMS(Cart)= 0.00032891 RMS(Int)= 0.02738797 Iteration 9 RMS(Cart)= 0.00031503 RMS(Int)= 0.02688574 Iteration 10 RMS(Cart)= 0.00030209 RMS(Int)= 0.02640427 Iteration 11 RMS(Cart)= 0.00028999 RMS(Int)= 0.02594220 Iteration 12 RMS(Cart)= 0.00027866 RMS(Int)= 0.02549830 Iteration 13 RMS(Cart)= 0.00026803 RMS(Int)= 0.02507144 Iteration 14 RMS(Cart)= 0.00025804 RMS(Int)= 0.02466058 Iteration 15 RMS(Cart)= 0.00024864 RMS(Int)= 0.02426479 Iteration 16 RMS(Cart)= 0.00023978 RMS(Int)= 0.02388319 Iteration 17 RMS(Cart)= 0.00023141 RMS(Int)= 0.02351498 Iteration 18 RMS(Cart)= 0.00022351 RMS(Int)= 0.02315943 Iteration 19 RMS(Cart)= 0.00021603 RMS(Int)= 0.02281584 Iteration 20 RMS(Cart)= 0.00020895 RMS(Int)= 0.02248360 Iteration 21 RMS(Cart)= 0.00020223 RMS(Int)= 0.02216212 Iteration 22 RMS(Cart)= 0.00019585 RMS(Int)= 0.02185084 Iteration 23 RMS(Cart)= 0.00018979 RMS(Int)= 0.02154927 Iteration 24 RMS(Cart)= 0.00018402 RMS(Int)= 0.02125692 Iteration 25 RMS(Cart)= 0.00017852 RMS(Int)= 0.02097337 Iteration 26 RMS(Cart)= 0.00017329 RMS(Int)= 0.02069819 Iteration 27 RMS(Cart)= 0.00016829 RMS(Int)= 0.02043100 Iteration 28 RMS(Cart)= 0.00016352 RMS(Int)= 0.02017145 Iteration 29 RMS(Cart)= 0.00015896 RMS(Int)= 0.01991918 Iteration 30 RMS(Cart)= 0.00015459 RMS(Int)= 0.01967389 Iteration 31 RMS(Cart)= 0.00015042 RMS(Int)= 0.01943527 Iteration 32 RMS(Cart)= 0.00014642 RMS(Int)= 0.01920305 Iteration 33 RMS(Cart)= 0.00014258 RMS(Int)= 0.01897695 Iteration 34 RMS(Cart)= 0.00013891 RMS(Int)= 0.01875672 Iteration 35 RMS(Cart)= 0.00013538 RMS(Int)= 0.01854214 Iteration 36 RMS(Cart)= 0.00013199 RMS(Int)= 0.01833297 Iteration 37 RMS(Cart)= 0.00012873 RMS(Int)= 0.01812900 Iteration 38 RMS(Cart)= 0.00012559 RMS(Int)= 0.01793004 Iteration 39 RMS(Cart)= 0.00012258 RMS(Int)= 0.01773589 Iteration 40 RMS(Cart)= 0.00011967 RMS(Int)= 0.01754638 Iteration 41 RMS(Cart)= 0.00011687 RMS(Int)= 0.01736133 Iteration 42 RMS(Cart)= 0.00011418 RMS(Int)= 0.01718058 Iteration 43 RMS(Cart)= 0.00011158 RMS(Int)= 0.01700398 Iteration 44 RMS(Cart)= 0.00010907 RMS(Int)= 0.01683138 Iteration 45 RMS(Cart)= 0.00010665 RMS(Int)= 0.01666265 Iteration 46 RMS(Cart)= 0.00010431 RMS(Int)= 0.01649764 Iteration 47 RMS(Cart)= 0.00010205 RMS(Int)= 0.01633624 Iteration 48 RMS(Cart)= 0.00009986 RMS(Int)= 0.01617831 Iteration 49 RMS(Cart)= 0.00009775 RMS(Int)= 0.01602376 Iteration 50 RMS(Cart)= 0.00009570 RMS(Int)= 0.01587245 Iteration 51 RMS(Cart)= 0.00009372 RMS(Int)= 0.01572430 Iteration 52 RMS(Cart)= 0.00009181 RMS(Int)= 0.01557920 Iteration 53 RMS(Cart)= 0.00008995 RMS(Int)= 0.01543706 Iteration 54 RMS(Cart)= 0.00008815 RMS(Int)= 0.01529777 Iteration 55 RMS(Cart)= 0.00008640 RMS(Int)= 0.01516126 Iteration 56 RMS(Cart)= 0.00008471 RMS(Int)= 0.01502744 Iteration 57 RMS(Cart)= 0.00008306 RMS(Int)= 0.01489622 Iteration 58 RMS(Cart)= 0.00008147 RMS(Int)= 0.01476754 Iteration 59 RMS(Cart)= 0.00007992 RMS(Int)= 0.01464130 Iteration 60 RMS(Cart)= 0.00007841 RMS(Int)= 0.01451745 Iteration 61 RMS(Cart)= 0.00007695 RMS(Int)= 0.01439591 Iteration 62 RMS(Cart)= 0.00007552 RMS(Int)= 0.01427662 Iteration 63 RMS(Cart)= 0.00007413 RMS(Int)= 0.01415950 Iteration 64 RMS(Cart)= 0.00007278 RMS(Int)= 0.01404450 Iteration 65 RMS(Cart)= 0.00003504 RMS(Int)= 0.01398931 Iteration 66 RMS(Cart)= 0.00003473 RMS(Int)= 0.01393462 Iteration 67 RMS(Cart)= 0.00003442 RMS(Int)= 0.01388041 Iteration 68 RMS(Cart)= 0.00003411 RMS(Int)= 0.01382669 Iteration 69 RMS(Cart)= 0.00003381 RMS(Int)= 0.01377344 Iteration 70 RMS(Cart)= 0.00003351 RMS(Int)= 0.01372065 Iteration 71 RMS(Cart)= 0.00003322 RMS(Int)= 0.01366833 Iteration 72 RMS(Cart)= 0.00003293 RMS(Int)= 0.01361645 New curvilinear step failed, DQL= 6.28D+00 SP=-1.39D-03. Iteration 1 RMS(Cart)= 0.00215186 RMS(Int)= 0.02930332 Iteration 2 RMS(Cart)= 0.00041175 RMS(Int)= 0.02868073 Iteration 3 RMS(Cart)= 0.00039196 RMS(Int)= 0.02808827 Iteration 4 RMS(Cart)= 0.00037369 RMS(Int)= 0.02752361 Iteration 5 RMS(Cart)= 0.00035678 RMS(Int)= 0.02698468 Iteration 6 RMS(Cart)= 0.00034110 RMS(Int)= 0.02646960 Iteration 7 RMS(Cart)= 0.00032652 RMS(Int)= 0.02597669 Iteration 8 RMS(Cart)= 0.00031293 RMS(Int)= 0.02550444 Iteration 9 RMS(Cart)= 0.00030024 RMS(Int)= 0.02505148 Iteration 10 RMS(Cart)= 0.00028836 RMS(Int)= 0.02461655 Iteration 11 RMS(Cart)= 0.00027724 RMS(Int)= 0.02419852 Iteration 12 RMS(Cart)= 0.00026679 RMS(Int)= 0.02379636 Iteration 13 RMS(Cart)= 0.00025697 RMS(Int)= 0.02340911 Iteration 14 RMS(Cart)= 0.00024772 RMS(Int)= 0.02303591 Iteration 15 RMS(Cart)= 0.00023899 RMS(Int)= 0.02267595 Iteration 16 RMS(Cart)= 0.00023075 RMS(Int)= 0.02232848 Iteration 17 RMS(Cart)= 0.00022296 RMS(Int)= 0.02199284 Iteration 18 RMS(Cart)= 0.00021559 RMS(Int)= 0.02166839 Iteration 19 RMS(Cart)= 0.00020859 RMS(Int)= 0.02135454 Iteration 20 RMS(Cart)= 0.00020196 RMS(Int)= 0.02105076 Iteration 21 RMS(Cart)= 0.00019565 RMS(Int)= 0.02075653 Iteration 22 RMS(Cart)= 0.00018966 RMS(Int)= 0.02047139 Iteration 23 RMS(Cart)= 0.00018395 RMS(Int)= 0.02019490 Iteration 24 RMS(Cart)= 0.00017851 RMS(Int)= 0.01992664 Iteration 25 RMS(Cart)= 0.00017333 RMS(Int)= 0.01966625 Iteration 26 RMS(Cart)= 0.00016838 RMS(Int)= 0.01941335 Iteration 27 RMS(Cart)= 0.00016365 RMS(Int)= 0.01916762 Iteration 28 RMS(Cart)= 0.00015913 RMS(Int)= 0.01892873 Iteration 29 RMS(Cart)= 0.00015480 RMS(Int)= 0.01869639 Iteration 30 RMS(Cart)= 0.00015066 RMS(Int)= 0.01847032 Iteration 31 RMS(Cart)= 0.00014669 RMS(Int)= 0.01825027 Iteration 32 RMS(Cart)= 0.00014288 RMS(Int)= 0.01803597 Iteration 33 RMS(Cart)= 0.00013923 RMS(Int)= 0.01782720 Iteration 34 RMS(Cart)= 0.00013572 RMS(Int)= 0.01762374 Iteration 35 RMS(Cart)= 0.00013235 RMS(Int)= 0.01742538 Iteration 36 RMS(Cart)= 0.00012911 RMS(Int)= 0.01723192 Iteration 37 RMS(Cart)= 0.00012599 RMS(Int)= 0.01704317 Iteration 38 RMS(Cart)= 0.00012299 RMS(Int)= 0.01685895 Iteration 39 RMS(Cart)= 0.00012010 RMS(Int)= 0.01667911 Iteration 40 RMS(Cart)= 0.00011732 RMS(Int)= 0.01650347 Iteration 41 RMS(Cart)= 0.00011464 RMS(Int)= 0.01633189 Iteration 42 RMS(Cart)= 0.00011205 RMS(Int)= 0.01616422 Iteration 43 RMS(Cart)= 0.00010955 RMS(Int)= 0.01600033 Iteration 44 RMS(Cart)= 0.00010714 RMS(Int)= 0.01584008 Iteration 45 RMS(Cart)= 0.00010481 RMS(Int)= 0.01568335 Iteration 46 RMS(Cart)= 0.00010256 RMS(Int)= 0.01553002 Iteration 47 RMS(Cart)= 0.00010038 RMS(Int)= 0.01537997 Iteration 48 RMS(Cart)= 0.00009828 RMS(Int)= 0.01523311 Iteration 49 RMS(Cart)= 0.00009624 RMS(Int)= 0.01508933 Iteration 50 RMS(Cart)= 0.00009427 RMS(Int)= 0.01494852 Iteration 51 RMS(Cart)= 0.00009236 RMS(Int)= 0.01481059 Iteration 52 RMS(Cart)= 0.00009051 RMS(Int)= 0.01467546 Iteration 53 RMS(Cart)= 0.00008871 RMS(Int)= 0.01454303 Iteration 54 RMS(Cart)= 0.00008697 RMS(Int)= 0.01441322 Iteration 55 RMS(Cart)= 0.00008529 RMS(Int)= 0.01428596 Iteration 56 RMS(Cart)= 0.00008365 RMS(Int)= 0.01416117 Iteration 57 RMS(Cart)= 0.00008206 RMS(Int)= 0.01403877 Iteration 58 RMS(Cart)= 0.00008052 RMS(Int)= 0.01391869 Iteration 59 RMS(Cart)= 0.00007902 RMS(Int)= 0.01380087 Iteration 60 RMS(Cart)= 0.00007757 RMS(Int)= 0.01368525 Iteration 61 RMS(Cart)= 0.00007616 RMS(Int)= 0.01357175 Iteration 62 RMS(Cart)= 0.00007478 RMS(Int)= 0.01346032 Iteration 63 RMS(Cart)= 0.00007344 RMS(Int)= 0.01335091 Iteration 64 RMS(Cart)= 0.00007214 RMS(Int)= 0.01324345 Iteration 65 RMS(Cart)= 0.00007088 RMS(Int)= 0.01313790 Iteration 66 RMS(Cart)= 0.00006965 RMS(Int)= 0.01303420 Iteration 67 RMS(Cart)= 0.00006845 RMS(Int)= 0.01293231 Iteration 68 RMS(Cart)= 0.00006728 RMS(Int)= 0.01283216 Iteration 69 RMS(Cart)= 0.00006614 RMS(Int)= 0.01273373 Iteration 70 RMS(Cart)= 0.00006503 RMS(Int)= 0.01263696 Iteration 71 RMS(Cart)= 0.00006395 RMS(Int)= 0.01254182 Iteration 72 RMS(Cart)= 0.00006289 RMS(Int)= 0.01244825 Iteration 73 RMS(Cart)= 0.00006186 RMS(Int)= 0.01235622 Iteration 74 RMS(Cart)= 0.00006086 RMS(Int)= 0.01226570 Iteration 75 RMS(Cart)= 0.00005988 RMS(Int)= 0.01217663 Iteration 76 RMS(Cart)= 0.00002813 RMS(Int)= 0.01213491 Iteration 77 RMS(Cart)= 0.00002791 RMS(Int)= 0.01209351 Iteration 78 RMS(Cart)= 0.00002770 RMS(Int)= 0.01205243 Iteration 79 RMS(Cart)= 0.00002748 RMS(Int)= 0.01201168 Iteration 80 RMS(Cart)= 0.00002727 RMS(Int)= 0.01197123 Iteration 81 RMS(Cart)= 0.00002707 RMS(Int)= 0.01193109 Iteration 82 RMS(Cart)= 0.00002686 RMS(Int)= 0.01189127 Iteration 83 RMS(Cart)= 0.00002666 RMS(Int)= 0.01185174 Iteration 84 RMS(Cart)= 0.00002646 RMS(Int)= 0.01181251 Iteration 85 RMS(Cart)= 0.00002626 RMS(Int)= 0.01177358 Iteration 86 RMS(Cart)= 0.00002606 RMS(Int)= 0.01173493 New curvilinear step failed, DQL= 6.28D+00 SP=-7.64D-03. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.03342704 RMS(Int)= 0.45042607 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.02176844 RMS(Int)= 0.32873390 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.01515318 RMS(Int)= 0.42991183 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.02102744 RMS(Int)= 0.33026510 Old curvilinear step not converged, using linear step OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.00005229 RMS(Int)= 0.00010492 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00010492 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03557 -0.00123 -0.00586 -0.00305 0.01519 2.05076 R2 1.98767 0.01588 -0.01889 0.05836 0.03936 2.02704 R3 2.72025 -0.00340 -0.03677 -0.01972 -0.05505 2.66520 R4 4.15741 -0.01499 0.00000 0.00000 0.00111 4.15851 R5 4.37282 -0.00203 0.10872 0.06068 0.16849 4.54132 R6 5.15053 -0.00327 -0.00770 0.01844 0.01108 5.16161 R7 4.74073 -0.00631 0.03811 0.01417 0.05219 4.79291 R8 5.00255 0.00048 0.00938 0.06310 0.07402 5.07658 R9 2.53117 0.00247 0.01548 0.00220 0.02069 2.55186 R10 2.03852 -0.00228 0.00115 -0.00717 -0.00566 2.03286 R11 5.04236 -0.00193 -0.02596 0.07883 0.05372 5.09608 R12 4.53742 0.00677 0.05185 0.15242 0.20852 4.74595 R13 5.21948 0.00077 0.04341 0.04450 0.08763 5.30711 R14 4.87978 0.00762 0.04246 0.06795 0.11000 4.98977 R15 4.48840 0.00629 0.09312 0.10372 0.19693 4.68533 R16 2.02138 0.00088 -0.00655 0.01110 0.00470 2.02608 R17 2.00857 0.00426 -0.00833 0.01665 0.00847 2.01704 R18 4.15741 0.00421 0.00000 0.00000 -0.00019 4.15722 R19 4.85107 0.00589 0.00554 0.02959 0.03505 4.88612 R20 4.18826 0.00665 0.04057 0.05802 0.09785 4.28611 R21 4.76265 0.00461 0.00272 0.00130 0.00369 4.76635 R22 4.63587 0.00355 0.00302 0.01866 0.02210 4.65797 R23 2.03367 0.00690 -0.00647 0.02301 0.02724 2.06090 R24 1.98216 0.01393 -0.02349 0.05414 0.03877 2.02093 R25 2.72759 0.00864 -0.03410 0.02868 -0.00202 2.72557 R26 2.57104 -0.01345 0.02528 -0.02763 -0.00167 2.56937 R27 2.03554 -0.00212 0.00020 -0.00665 -0.00637 2.02917 R28 2.02094 0.00202 -0.00655 0.01346 0.00748 2.02842 R29 1.98767 0.00700 -0.01388 0.02965 0.01775 2.00543 A1 1.85074 0.00425 -0.01342 0.07833 0.05753 1.90827 A2 2.17789 -0.00338 0.08293 -0.05614 0.01691 2.19481 A3 2.18325 -0.00612 -0.10409 -0.06966 -0.16973 2.01352 A4 2.06894 -0.00936 -0.05200 -0.11435 -0.16480 1.90414 A5 1.93074 0.00032 0.00323 0.02283 0.02529 1.95602 A6 2.08823 0.00404 0.00908 0.00835 0.01581 2.10404 A7 0.83360 0.00421 -0.01284 0.00559 -0.00775 0.82585 A8 2.11781 -0.00044 -0.02007 0.00507 -0.01792 2.09989 A9 2.05876 -0.00039 0.01507 0.00144 0.01728 2.07604 A10 1.78915 -0.00412 -0.01321 -0.01678 -0.03104 1.75811 A11 2.08195 -0.00465 -0.01204 -0.02889 -0.04158 2.04037 A12 2.10513 0.00059 0.00435 -0.00879 -0.00441 2.10073 A13 1.88651 -0.00124 -0.01907 -0.02232 -0.04082 1.84569 A14 2.08721 0.00032 -0.03877 -0.02122 -0.05872 2.02850 A15 1.34996 -0.00290 -0.01154 -0.02144 -0.03252 1.31745 A16 1.77931 0.00151 -0.00366 0.01380 0.00962 1.78893 A17 1.37689 -0.00180 -0.00178 0.00764 0.00710 1.38398 A18 2.05972 0.00014 0.00134 -0.00507 -0.00380 2.05592 A19 1.85371 0.00127 0.00427 0.00236 0.00667 1.86038 A20 1.44396 0.00021 0.01141 -0.00113 0.01050 1.45445 A21 0.96650 -0.00006 -0.00994 -0.00042 -0.01002 0.95648 A22 1.13169 -0.00009 -0.01502 -0.00781 -0.02203 1.10966 A23 0.81574 0.00307 -0.01652 -0.00296 -0.01878 0.79696 A24 1.06911 0.00109 -0.02551 0.00152 -0.02261 1.04650 A25 1.04501 -0.00096 -0.02953 -0.00999 -0.03700 1.00801 A26 0.84349 -0.00249 -0.00614 -0.01868 -0.02418 0.81931 A27 2.12643 0.00091 0.00056 0.00200 0.00188 2.12831 A28 2.13451 -0.00139 0.00086 -0.01021 -0.01095 2.12356 A29 2.00244 0.00113 0.01370 0.03048 0.04352 2.04596 A30 2.01730 0.00043 -0.00327 0.00430 0.00069 2.01798 A31 1.42185 -0.00011 0.00428 -0.00009 0.00406 1.42591 A32 1.37748 0.00076 0.00104 0.00048 0.00177 1.37925 A33 1.35931 -0.00054 0.00363 0.00594 0.00974 1.36905 A34 2.05588 0.00015 -0.00321 0.01124 0.00811 2.06399 A35 0.74970 0.00130 -0.01006 0.00714 -0.00286 0.74684 A36 2.60037 -0.00102 -0.03087 -0.00607 -0.04748 2.55289 A37 0.81644 0.00278 -0.00946 0.00345 -0.00609 0.81035 A38 2.37287 -0.00558 -0.05772 -0.04008 -0.09835 2.27452 A39 1.85490 0.00809 0.04752 0.04168 0.08754 1.94244 A40 3.08968 0.00312 0.07046 0.03964 -0.00733 3.08235 A41 1.97304 -0.00157 0.02951 -0.00232 0.03081 2.00385 A42 1.79962 -0.00137 -0.04421 -0.00552 -0.06086 1.73876 A43 1.94984 -0.00207 0.00999 -0.01435 -0.01031 1.93953 A44 1.71571 0.00290 -0.00950 0.00530 -0.00458 1.71114 A45 2.01318 0.00035 -0.00704 0.00487 -0.00212 2.01106 A46 0.78043 0.00190 -0.01368 0.00350 -0.00992 0.77051 A47 1.84373 0.00393 -0.02051 0.01057 -0.01052 1.83321 A48 1.63770 -0.00310 -0.00132 -0.00802 -0.00873 1.62896 A49 2.33337 -0.00122 -0.00517 -0.01050 -0.01520 2.31818 A50 2.11211 0.00468 -0.02351 0.05009 0.02579 2.13790 A51 2.07012 -0.00183 0.01988 -0.02237 -0.00210 2.06802 A52 2.10052 -0.00294 0.00342 -0.02833 -0.02519 2.07533 A53 0.85207 -0.00026 -0.00236 -0.00381 -0.00586 0.84621 A54 0.86261 -0.00012 -0.00299 -0.00779 -0.01061 0.85200 A55 2.24530 0.00022 0.00371 0.00510 0.00892 2.25422 A56 1.75748 -0.00047 -0.00063 0.00254 0.00187 1.75935 A57 0.74208 0.00042 -0.00417 0.00490 0.00070 0.74278 A58 2.19404 -0.00072 -0.00256 0.00477 0.00214 2.19618 A59 1.46366 0.00029 0.00580 0.01275 0.01848 1.48214 A60 1.11940 0.00180 0.01650 0.02765 0.04423 1.16363 A61 1.56735 -0.00114 0.00224 0.00569 0.00815 1.57550 A62 1.45855 0.00070 0.00508 0.01091 0.01588 1.47442 A63 1.78841 0.00147 0.01926 0.02933 0.04814 1.83656 A64 2.12353 0.00026 0.00047 0.00522 0.00576 2.12930 A65 2.15957 -0.00232 0.00936 -0.02860 -0.02103 2.13854 A66 1.99391 0.00198 -0.01217 0.01829 0.00424 1.99815 D1 -2.31080 -0.00990 -0.09051 -0.15046 -0.24249 -2.55329 D2 0.88888 -0.00500 -0.07082 -0.10532 -0.17854 0.71034 D3 2.91696 -0.00652 -0.06686 -0.11342 -0.18358 2.73338 D4 2.59357 -0.00782 -0.05340 -0.12353 -0.18013 2.41344 D5 -0.07017 -0.00623 -0.03554 -0.05634 -0.09078 -0.16095 D6 3.12951 -0.00133 -0.01584 -0.01121 -0.02683 3.10268 D7 -1.12560 -0.00285 -0.01188 -0.01930 -0.03187 -1.15747 D8 -1.44898 -0.00415 0.00158 -0.02941 -0.02842 -1.47740 D9 0.68344 0.00875 0.08549 0.15597 0.21823 0.90167 D10 -1.53938 -0.00157 0.01047 -0.04994 -0.03905 -1.57843 D11 2.48607 -0.00023 0.01761 -0.02127 -0.00340 2.48266 D12 -2.22942 0.00524 -0.04211 0.06830 0.02486 -2.20456 D13 3.12260 0.00475 0.00092 0.02437 0.02394 -3.13665 D14 0.09256 0.00522 0.02929 0.06788 0.09481 0.18737 D15 -1.49599 0.00584 0.01566 0.04562 0.05992 -1.43606 D16 -0.07863 -0.00031 -0.01920 -0.02161 -0.04021 -0.11884 D17 -3.10866 0.00015 0.00916 0.02191 0.03065 -3.07801 D18 1.58598 0.00077 -0.00447 -0.00035 -0.00423 1.58175 D19 -2.11208 -0.00170 -0.00121 -0.01586 -0.01742 -2.12950 D20 1.14107 -0.00123 0.02716 0.02765 0.05345 1.19451 D21 -0.44748 -0.00061 0.01353 0.00539 0.01856 -0.42892 D22 -1.72803 0.00148 0.00559 -0.01270 -0.01025 -1.73827 D23 1.52512 0.00195 0.03396 0.03081 0.06062 1.58574 D24 -0.06342 0.00257 0.02033 0.00855 0.02573 -0.03769 D25 -2.09003 0.00109 -0.01463 -0.00369 -0.01832 -2.10835 D26 1.16312 0.00156 0.01373 0.03983 0.05254 1.21567 D27 -0.42542 0.00218 0.00010 0.01757 0.01766 -0.40777 D28 -1.45989 0.00400 0.00504 -0.01024 -0.00374 -1.46362 D29 2.07652 0.00195 0.04965 0.00660 3.04391 -1.16276 D30 2.58793 0.00308 0.01266 0.00379 0.01676 2.60469 D31 -0.15885 0.00103 0.05727 0.02062 3.06441 2.90555 D32 -1.92244 0.00362 0.01933 -0.00250 0.01771 -1.90473 D33 1.61397 0.00157 0.06394 0.01433 3.06535 -1.60387 D34 -2.36913 0.00249 0.02257 -0.00754 0.01607 -2.35305 D35 1.16728 0.00043 0.06718 0.00929 3.06372 -2.05219 D36 -0.87030 0.00271 0.05474 0.00284 0.05572 -0.81458 D37 -1.73422 0.00193 0.01604 -0.01378 0.00315 -1.73107 D38 -1.14884 0.00108 -0.01433 0.00349 -0.01044 -1.15928 D39 2.48686 0.00267 0.01669 0.00669 0.02348 2.51034 D40 3.07224 0.00182 -0.01368 0.02396 0.00989 3.08213 D41 1.84401 0.00098 0.05600 -0.01796 0.03736 1.88137 D42 2.42939 0.00013 0.02563 -0.00069 0.02377 2.45316 D43 -2.95350 -0.00089 0.02816 -0.01527 0.01436 -2.93914 D44 -2.36812 -0.00174 -0.00221 0.00200 0.00076 -2.36736 D45 2.57885 0.00142 -0.01686 0.02087 0.00357 2.58242 D46 1.57867 0.00066 -0.01356 0.00843 -0.00538 1.57329 D47 2.08693 0.00197 -0.01737 0.00493 -0.01324 2.07369 D48 -1.53356 -0.00051 -0.00421 0.01515 0.01073 -1.52284 D49 -2.53374 -0.00128 -0.00092 0.00272 0.00178 -2.53196 D50 -2.02549 0.00003 -0.00473 -0.00079 -0.00608 -2.03156 D51 3.11754 -0.00152 0.00546 -0.00027 0.00580 3.12334 D52 2.11737 -0.00228 0.00876 -0.01271 -0.00315 2.11421 D53 2.62562 -0.00097 0.00495 -0.01621 -0.01101 2.61461 D54 -2.70554 0.00207 0.01393 0.00635 0.01926 -2.68628 D55 2.57747 0.00131 0.01723 -0.00608 0.01031 2.58777 D56 3.08572 0.00262 0.01342 -0.00959 0.00245 3.08817 D57 -1.94128 -0.00217 0.00559 -0.01959 -0.01331 -1.95459 D58 -2.25505 -0.00410 -0.07192 -0.05207 -0.11908 -2.37413 D59 0.91804 -0.00070 -0.05922 -0.02938 -0.08311 0.83493 D60 -0.13103 -0.00790 -0.05798 -0.06568 -0.12332 -0.25434 D61 3.04207 -0.00450 -0.04529 -0.04299 -0.08735 2.95472 D62 -0.39754 -0.00056 0.01153 0.01389 0.02548 -0.37206 D63 -0.37865 -0.00096 0.01236 0.02222 0.03483 -0.34382 D64 -0.80565 -0.00095 0.01274 0.01002 0.02279 -0.78286 D65 -2.24231 -0.00103 0.00540 -0.00593 -0.00060 -2.24290 D66 1.02538 -0.00035 0.03883 0.04460 0.08250 1.10788 D67 -0.01730 0.00301 0.01044 0.02267 0.03252 0.01522 D68 0.00159 0.00260 0.01127 0.03100 0.04187 0.04346 D69 -0.42541 0.00262 0.01165 0.01880 0.02984 -0.39558 D70 -1.86206 0.00253 0.00431 0.00285 0.00645 -1.85562 D71 1.40562 0.00321 0.03773 0.05338 0.08954 1.49517 D72 -1.30919 0.00397 0.00928 0.03045 0.04020 -1.26900 D73 -1.29031 0.00356 0.01011 0.03878 0.04955 -1.24076 D74 -1.71731 0.00358 0.01049 0.02658 0.03751 -1.67980 D75 3.12922 0.00349 0.00315 0.01063 0.01412 -3.13984 D76 0.11373 0.00417 0.03657 0.06116 0.09722 0.21094 D77 1.80035 0.00053 -0.00359 0.00751 0.00450 1.80486 D78 1.81924 0.00013 -0.00277 0.01584 0.01386 1.83309 D79 1.39224 0.00014 -0.00239 0.00364 0.00182 1.39406 D80 -0.04442 0.00006 -0.00972 -0.01231 -0.02157 -0.06599 D81 -3.05991 0.00074 0.02370 0.03822 0.06153 -2.99839 Item Value Threshold Converged? Maximum Force 0.014346 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.210517 0.001800 NO RMS Displacement 0.033441 0.001200 NO Predicted change in Energy=-2.988038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035142 -0.413714 -1.166062 2 1 0 -1.883713 0.110899 -1.593153 3 1 0 -1.312808 -0.822447 -0.213991 4 6 0 -0.150391 -1.258603 -1.867843 5 6 0 0.393894 -2.333289 -1.257644 6 1 0 0.171219 -0.972179 -2.853620 7 1 0 1.072728 -2.990202 -1.764765 8 1 0 0.050853 -2.670121 -0.304676 9 6 0 0.568087 0.871138 -0.377765 10 1 0 0.821734 1.709133 0.272466 11 1 0 0.926654 0.957451 -1.381588 12 6 0 1.242346 -0.192395 0.325464 13 6 0 1.981307 -1.137496 -0.314363 14 1 0 1.103659 -0.272875 1.387213 15 1 0 2.478586 -1.926610 0.216846 16 1 0 2.261731 -1.048892 -1.334026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085218 0.000000 3 H 1.072661 1.760442 0.000000 4 C 1.410361 2.226071 2.068012 0.000000 5 C 2.394849 3.357695 2.506928 1.350386 0.000000 6 H 2.148264 2.642836 3.031897 1.075745 2.109347 7 H 3.382285 4.287985 3.576988 2.122518 1.072157 8 H 2.648158 3.624471 2.298193 2.115745 1.067371 9 C 2.200591 2.840151 2.536301 2.696728 3.327595 10 H 3.166044 3.654358 3.346911 3.785949 4.343439 11 H 2.403162 2.942715 3.089743 2.511447 3.335890 12 C 2.731406 3.680397 2.686408 2.808400 2.794553 13 C 3.216865 4.258190 3.310669 2.640475 2.199905 14 H 3.333695 4.237246 2.950458 3.624872 3.427002 15 H 4.067870 5.143655 3.972337 3.421065 2.585623 16 H 3.361701 4.312421 3.752745 2.479370 2.268111 6 7 8 9 10 6 H 0.000000 7 H 2.463887 0.000000 8 H 3.065063 1.810674 0.000000 9 C 3.112102 4.133809 3.579579 0.000000 10 H 4.169535 5.128066 4.483884 1.090584 0.000000 11 H 2.541856 3.968894 3.884075 1.069431 1.819871 12 C 3.444118 3.496505 2.820612 1.442310 1.948213 13 C 3.122751 2.522241 2.464891 2.456792 3.129262 14 H 4.398083 4.161705 3.117319 2.170426 2.291397 15 H 3.957606 2.652253 2.592042 3.439616 3.995858 16 H 2.585593 2.316884 2.928469 2.733017 3.501587 11 12 13 14 15 11 H 0.000000 12 C 2.082266 0.000000 13 C 2.576833 1.359654 0.000000 14 H 3.035011 1.073789 2.100762 0.000000 15 H 3.644350 2.132507 1.073391 2.448473 0.000000 16 H 2.410416 2.127590 1.061226 3.057528 1.795166 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 -0.874802 -1.346263 -0.310972 2 1 0 -1.275955 -2.347710 -0.193164 3 1 0 -0.711677 -1.149281 -1.352696 4 6 0 -1.307921 -0.198010 0.384039 5 6 0 -1.294064 1.009832 -0.219671 6 1 0 -1.539866 -0.279841 1.431289 7 1 0 -1.613160 1.900126 0.285378 8 1 0 -1.123197 1.110200 -1.268486 9 6 0 1.231474 -1.099267 0.276562 10 1 0 2.252311 -1.467608 0.168900 11 1 0 0.889618 -1.013046 1.286206 12 6 0 1.377636 0.198569 -0.335417 13 6 0 0.841373 1.325288 0.204569 14 1 0 1.877143 0.264382 -1.283670 15 1 0 0.953718 2.287101 -0.258530 16 1 0 0.448883 1.354785 1.190106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6159881 3.7405381 2.3947168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2768197998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553658454 A.U. after 14 cycles Convg = 0.6398D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005138067 0.009658469 0.030205388 2 1 0.019793497 0.008261256 -0.006539932 3 1 -0.004293892 0.000270693 0.003161850 4 6 -0.032120599 -0.006558344 -0.018947598 5 6 0.002721757 0.002964252 -0.001991601 6 1 -0.001218330 -0.003048253 -0.000674230 7 1 -0.000578840 -0.000528685 -0.001943749 8 1 -0.005949377 -0.003062472 -0.000758777 9 6 0.027624047 -0.045069597 0.004102910 10 1 -0.043287403 0.018435966 -0.010624987 11 1 0.003515428 0.013616356 -0.000891452 12 6 0.017533636 -0.006088409 -0.014374814 13 6 -0.001209376 -0.001235355 0.015073829 14 1 -0.000223242 0.001484312 0.001175889 15 1 0.001422434 0.000617277 0.003561735 16 1 0.011132192 0.010282533 -0.000534461 ------------------------------------------------------------------- Cartesian Forces: Max 0.045069597 RMS 0.014027194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013070307 RMS 0.002773384 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= -2.01D-02 DEPred=-2.99D-02 R= 6.74D-01 SS= 1.41D+00 RLast= 6.17D+00 DXNew= 8.4853D-01 1.8504D+01 Trust test= 6.74D-01 RLast= 6.17D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01951 0.02354 0.02711 0.03045 Eigenvalues --- 0.03257 0.03306 0.03482 0.03970 0.04579 Eigenvalues --- 0.04963 0.05097 0.05263 0.05449 0.06249 Eigenvalues --- 0.06490 0.06697 0.07252 0.08435 0.09135 Eigenvalues --- 0.09508 0.10378 0.11565 0.12559 0.13218 Eigenvalues --- 0.14380 0.23846 0.25956 0.26879 0.27335 Eigenvalues --- 0.28749 0.29669 0.30177 0.32180 0.35192 Eigenvalues --- 0.35857 0.36382 0.36584 0.46334 0.49988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.23967319D-02 EMin= 1.09567228D-03 Quartic linear search produced a step of -0.06073. Iteration 1 RMS(Cart)= 0.02237176 RMS(Int)= 0.01874942 Iteration 2 RMS(Cart)= 0.00220224 RMS(Int)= 0.00289867 Iteration 3 RMS(Cart)= 0.00019290 RMS(Int)= 0.00288390 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00288390 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00288390 Iteration 1 RMS(Cart)= 0.00006178 RMS(Int)= 0.00012308 Iteration 2 RMS(Cart)= 0.00004138 RMS(Int)= 0.00013590 Iteration 3 RMS(Cart)= 0.00002777 RMS(Int)= 0.00015630 Iteration 4 RMS(Cart)= 0.00001867 RMS(Int)= 0.00017359 Iteration 5 RMS(Cart)= 0.00001259 RMS(Int)= 0.00018642 Iteration 6 RMS(Cart)= 0.00000851 RMS(Int)= 0.00019553 Iteration 7 RMS(Cart)= 0.00000579 RMS(Int)= 0.00020189 Iteration 8 RMS(Cart)= 0.00000395 RMS(Int)= 0.00020630 Iteration 9 RMS(Cart)= 0.00000272 RMS(Int)= 0.00020935 Iteration 10 RMS(Cart)= 0.00000188 RMS(Int)= 0.00021146 Iteration 11 RMS(Cart)= 0.00000132 RMS(Int)= 0.00021293 Iteration 12 RMS(Cart)= 0.00000093 RMS(Int)= 0.00021395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05076 -0.00891 -0.00092 -0.02612 -0.02705 2.02372 R2 2.02704 0.00264 -0.00239 -0.00268 -0.00518 2.02185 R3 2.66520 0.00733 0.00334 -0.00175 -0.00153 2.66366 R4 4.15851 -0.01307 -0.00007 0.00000 -0.00110 4.15742 R5 4.54132 -0.00202 -0.01023 0.08440 0.07345 4.61477 R6 5.16161 -0.00417 -0.00067 0.01318 0.01138 5.17298 R7 4.79291 -0.00578 -0.00317 0.02164 0.01809 4.81100 R8 5.07658 0.00121 -0.00450 0.08539 0.08125 5.15782 R9 2.55186 0.00044 -0.00126 0.00710 0.00601 2.55787 R10 2.03286 -0.00056 0.00034 -0.00129 -0.00094 2.03192 R11 5.09608 -0.00254 -0.00326 0.04856 0.04224 5.13831 R12 4.74595 0.00629 -0.01266 0.16879 0.15362 4.89957 R13 5.30711 -0.00131 -0.00532 0.04675 0.04275 5.34986 R14 4.98977 0.00363 -0.00668 0.06547 0.05966 5.04944 R15 4.68533 0.00432 -0.01196 0.13744 0.12645 4.81178 R16 2.02608 0.00004 -0.00029 0.00086 0.00058 2.02666 R17 2.01704 0.00155 -0.00051 0.00116 0.00064 2.01768 R18 4.15722 0.00229 0.00001 0.00000 0.00024 4.15746 R19 4.88612 0.00347 -0.00213 0.02293 0.02099 4.90711 R20 4.28611 0.00434 -0.00594 0.07233 0.06652 4.35263 R21 4.76635 0.00233 -0.00022 0.00030 0.00020 4.76654 R22 4.65797 0.00256 -0.00134 0.02554 0.02413 4.68210 R23 2.06090 -0.00224 -0.00165 -0.00746 -0.00911 2.05179 R24 2.02093 0.00326 -0.00235 -0.00442 -0.00731 2.01362 R25 2.72557 0.00717 0.00012 -0.00292 -0.00375 2.72182 R26 2.56937 -0.00802 0.00010 -0.00221 -0.00109 2.56828 R27 2.02917 0.00108 0.00039 0.00256 0.00294 2.03211 R28 2.02842 0.00007 -0.00045 0.00077 0.00018 2.02859 R29 2.00543 0.00160 -0.00108 0.00195 0.00112 2.00655 A1 1.90827 0.00381 -0.00349 0.03888 0.04197 1.95024 A2 2.19481 -0.00428 -0.00103 -0.01592 -0.03045 2.16436 A3 2.01352 -0.00339 0.01031 -0.10230 -0.09015 1.92337 A4 1.90414 -0.00689 0.01001 -0.12725 -0.11966 1.78448 A5 1.95602 0.00025 -0.00154 0.03386 0.03496 1.99099 A6 2.10404 0.00425 -0.00096 0.01497 0.01303 2.11707 A7 0.82585 0.00285 0.00047 -0.00309 -0.00240 0.82345 A8 2.09989 -0.00105 0.00109 -0.00111 -0.00138 2.09852 A9 2.07604 0.00100 -0.00105 0.00748 0.00705 2.08309 A10 1.75811 -0.00330 0.00188 -0.01634 -0.01496 1.74315 A11 2.04037 -0.00388 0.00253 -0.02788 -0.02566 2.01471 A12 2.10073 -0.00035 0.00027 -0.01102 -0.01068 2.09005 A13 1.84569 0.00017 0.00248 -0.02344 -0.02141 1.82428 A14 2.02850 0.00135 0.00357 -0.02541 -0.02253 2.00597 A15 1.31745 -0.00138 0.00197 -0.01784 -0.01622 1.30123 A16 1.78893 0.00055 -0.00058 0.00883 0.00772 1.79665 A17 1.38398 -0.00039 -0.00043 0.01395 0.01330 1.39729 A18 2.05592 -0.00023 0.00023 -0.00533 -0.00506 2.05086 A19 1.86038 0.00014 -0.00041 -0.00103 -0.00153 1.85886 A20 1.45445 -0.00003 -0.00064 0.00302 0.00255 1.45701 A21 0.95648 0.00060 0.00061 -0.00478 -0.00461 0.95187 A22 1.10966 0.00011 0.00134 -0.01312 -0.01236 1.09730 A23 0.79696 0.00191 0.00114 -0.01143 -0.01030 0.78666 A24 1.04650 0.00167 0.00137 -0.00335 -0.00247 1.04404 A25 1.00801 0.00082 0.00225 -0.00737 -0.00563 1.00238 A26 0.81931 -0.00180 0.00147 -0.01718 -0.01564 0.80367 A27 2.12831 0.00036 -0.00011 -0.00180 -0.00228 2.12603 A28 2.12356 -0.00074 0.00066 -0.00712 -0.00676 2.11680 A29 2.04596 0.00031 -0.00264 0.02610 0.02371 2.06968 A30 2.01798 0.00025 -0.00004 0.00126 0.00105 2.01903 A31 1.42591 0.00023 -0.00025 0.00639 0.00615 1.43205 A32 1.37925 0.00068 -0.00011 -0.00017 -0.00017 1.37908 A33 1.36905 0.00024 -0.00059 0.01032 0.00964 1.37868 A34 2.06399 0.00000 -0.00049 0.00880 0.00804 2.07203 A35 0.74684 0.00000 0.00017 -0.00436 -0.00434 0.74250 A36 2.55289 -0.00357 0.00288 -0.03371 -0.04507 2.50782 A37 0.81035 0.00262 0.00037 0.00230 0.00295 0.81330 A38 2.27452 -0.00481 0.00597 -0.05633 -0.05562 2.21891 A39 1.94244 0.00594 -0.00532 0.05255 0.04709 1.98953 A40 3.08235 -0.00225 0.00045 -0.05578 -0.05052 3.03182 A41 2.00385 -0.00201 -0.00187 -0.00664 -0.01380 1.99006 A42 1.73876 0.00000 0.00370 -0.01921 0.00444 1.74319 A43 1.93953 0.00074 0.00063 0.01664 0.01871 1.95823 A44 1.71114 0.00400 0.00028 0.00563 0.00504 1.71618 A45 2.01106 -0.00157 0.00013 -0.00593 -0.00625 2.00481 A46 0.77051 0.00186 0.00060 -0.00164 -0.00123 0.76928 A47 1.83321 0.00382 0.00064 0.00846 0.00899 1.84220 A48 1.62896 -0.00226 0.00053 -0.00522 -0.00505 1.62392 A49 2.31818 -0.00099 0.00092 -0.01135 -0.01102 2.30716 A50 2.13790 0.00293 -0.00157 0.02773 0.02387 2.16177 A51 2.06802 -0.00104 0.00013 -0.01421 -0.01255 2.05548 A52 2.07533 -0.00202 0.00153 -0.01472 -0.01262 2.06271 A53 0.84621 -0.00038 0.00036 -0.00559 -0.00542 0.84079 A54 0.85200 -0.00040 0.00064 -0.00929 -0.00873 0.84326 A55 2.25422 0.00044 -0.00054 0.00606 0.00535 2.25957 A56 1.75935 -0.00071 -0.00011 0.00003 -0.00039 1.75896 A57 0.74278 -0.00004 -0.00004 -0.00128 -0.00138 0.74140 A58 2.19618 -0.00093 -0.00013 -0.00030 -0.00082 2.19536 A59 1.48214 0.00078 -0.00112 0.01728 0.01626 1.49840 A60 1.16363 0.00152 -0.00269 0.03194 0.02942 1.19305 A61 1.57550 -0.00075 -0.00049 0.00725 0.00646 1.58196 A62 1.47442 0.00085 -0.00096 0.00940 0.00848 1.48291 A63 1.83656 0.00117 -0.00292 0.03462 0.03175 1.86830 A64 2.12930 0.00026 -0.00035 -0.00031 -0.00085 2.12845 A65 2.13854 -0.00164 0.00128 -0.01521 -0.01424 2.12429 A66 1.99815 0.00118 -0.00026 0.00560 0.00487 2.00303 D1 -2.55329 -0.00670 0.01473 -0.16923 -0.15568 -2.70898 D2 0.71034 -0.00291 0.01084 -0.12514 -0.11478 0.59556 D3 2.73338 -0.00460 0.01115 -0.13438 -0.12392 2.60946 D4 2.41344 -0.00479 0.01094 -0.13433 -0.12357 2.28988 D5 -0.16095 -0.00517 0.00551 -0.06885 -0.06500 -0.22595 D6 3.10268 -0.00138 0.00163 -0.02476 -0.02410 3.07859 D7 -1.15747 -0.00307 0.00194 -0.03400 -0.03324 -1.19071 D8 -1.47740 -0.00326 0.00173 -0.03395 -0.03288 -1.51029 D9 0.90167 0.00814 -0.01325 0.12780 0.09477 0.99644 D10 -1.57843 -0.00222 0.00237 -0.04884 -0.04537 -1.62380 D11 2.48266 -0.00170 0.00021 -0.03151 -0.03009 2.45257 D12 -2.20456 0.00209 -0.00151 0.04915 0.04797 -2.15659 D13 -3.13665 0.00335 -0.00145 0.01849 0.01720 -3.11945 D14 0.18737 0.00420 -0.00576 0.07033 0.06474 0.25210 D15 -1.43606 0.00409 -0.00364 0.04402 0.04066 -1.39540 D16 -0.11884 -0.00040 0.00244 -0.02491 -0.02261 -0.14145 D17 -3.07801 0.00045 -0.00186 0.02693 0.02492 -3.05309 D18 1.58175 0.00034 0.00026 0.00062 0.00085 1.58259 D19 -2.12950 -0.00105 0.00106 -0.01162 -0.01016 -2.13966 D20 1.19451 -0.00020 -0.00325 0.04022 0.03737 1.23188 D21 -0.42892 -0.00031 -0.00113 0.01391 0.01330 -0.41562 D22 -1.73827 -0.00055 0.00062 -0.02137 -0.02042 -1.75870 D23 1.58574 0.00030 -0.00368 0.03046 0.02711 1.61285 D24 -0.03769 0.00019 -0.00156 0.00415 0.00304 -0.03465 D25 -2.10835 0.00058 0.00111 -0.00960 -0.00884 -2.11719 D26 1.21567 0.00143 -0.00319 0.04224 0.03869 1.25436 D27 -0.40777 0.00132 -0.00107 0.01593 0.01462 -0.39315 D28 -1.46362 0.00090 0.00023 -0.03078 -0.03108 -1.49471 D29 -1.16276 -0.00141 -0.18484 -0.06132 -0.24482 -1.40758 D30 2.60469 0.00092 -0.00102 -0.01124 -0.01250 2.59219 D31 2.90555 -0.00138 -0.18609 -0.04178 -0.22624 2.67932 D32 -1.90473 0.00077 -0.00108 -0.01885 -0.02001 -1.92474 D33 -1.60387 -0.00154 -0.18615 -0.04939 -0.23375 -1.83761 D34 -2.35305 0.00062 -0.00098 -0.01736 -0.01841 -2.37146 D35 -2.05219 -0.00169 -0.18605 -0.04789 -0.23215 -2.28434 D36 -0.81458 0.00080 -0.00338 -0.00422 -0.00698 -0.82156 D37 -1.73107 -0.00062 -0.00019 -0.02554 -0.02595 -1.75702 D38 -1.15928 0.00072 0.00063 -0.01187 -0.01168 -1.17096 D39 2.51034 0.00041 -0.00143 -0.00499 -0.00675 2.50359 D40 3.08213 0.00175 -0.00060 0.00868 0.00752 3.08965 D41 1.88137 -0.00339 -0.00227 -0.02893 -0.03072 1.85065 D42 2.45316 -0.00205 -0.00144 -0.01526 -0.01645 2.43670 D43 -2.93914 -0.00207 -0.00087 -0.01625 -0.01718 -2.95633 D44 -2.36736 -0.00073 -0.00005 -0.00259 -0.00291 -2.37027 D45 2.58242 0.00071 -0.00022 0.01514 0.01442 2.59684 D46 1.57329 0.00038 0.00033 0.00969 0.00941 1.58271 D47 2.07369 0.00064 0.00080 -0.00763 -0.00744 2.06626 D48 -1.52284 0.00027 -0.00065 0.01508 0.01442 -1.50842 D49 -2.53196 -0.00006 -0.00011 0.00962 0.00941 -2.52255 D50 -2.03156 0.00020 0.00037 -0.00769 -0.00744 -2.03900 D51 3.12334 -0.00048 -0.00035 0.00454 0.00485 3.12819 D52 2.11421 -0.00081 0.00019 -0.00092 -0.00016 2.11406 D53 2.61461 -0.00055 0.00067 -0.01823 -0.01701 2.59761 D54 -2.68628 -0.00008 -0.00117 -0.00178 -0.00247 -2.68875 D55 2.58777 -0.00041 -0.00063 -0.00723 -0.00747 2.58030 D56 3.08817 -0.00015 -0.00015 -0.02455 -0.02433 3.06385 D57 -1.95459 -0.00115 0.00081 -0.00498 -0.00446 -1.95905 D58 -2.37413 -0.00294 0.00723 -0.06430 -0.06375 -2.43788 D59 0.83493 -0.00069 0.00505 -0.04267 -0.04324 0.79169 D60 -0.25434 -0.00494 0.00749 -0.07543 -0.06900 -0.32334 D61 2.95472 -0.00269 0.00530 -0.05380 -0.04848 2.90623 D62 -0.37206 0.00034 -0.00155 0.01499 0.01358 -0.35848 D63 -0.34382 0.00036 -0.00212 0.02456 0.02249 -0.32134 D64 -0.78286 0.00028 -0.00138 0.01437 0.01319 -0.76967 D65 -2.24290 -0.00024 0.00004 -0.00131 -0.00092 -2.24382 D66 1.10788 0.00083 -0.00501 0.05770 0.05243 1.16031 D67 0.01522 0.00145 -0.00197 0.01051 0.00819 0.02341 D68 0.04346 0.00147 -0.00254 0.02009 0.01710 0.06056 D69 -0.39558 0.00139 -0.00181 0.00989 0.00780 -0.38777 D70 -1.85562 0.00087 -0.00039 -0.00579 -0.00631 -1.86192 D71 1.49517 0.00194 -0.00544 0.05322 0.04704 1.54220 D72 -1.26900 0.00253 -0.00244 0.02531 0.02319 -1.24581 D73 -1.24076 0.00255 -0.00301 0.03489 0.03210 -1.20866 D74 -1.67980 0.00247 -0.00228 0.02470 0.02281 -1.65699 D75 -3.13984 0.00195 -0.00086 0.00902 0.00870 -3.13114 D76 0.21094 0.00302 -0.00590 0.06803 0.06204 0.27298 D77 1.80486 0.00031 -0.00027 0.00362 0.00261 1.80746 D78 1.83309 0.00033 -0.00084 0.01320 0.01152 1.84461 D79 1.39406 0.00024 -0.00011 0.00301 0.00222 1.39628 D80 -0.06599 -0.00027 0.00131 -0.01267 -0.01189 -0.07787 D81 -2.99839 0.00079 -0.00374 0.04634 0.04146 -2.95693 Item Value Threshold Converged? Maximum Force 0.008910 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.144085 0.001800 NO RMS Displacement 0.022632 0.001200 NO Predicted change in Energy=-8.004572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041322 -0.427083 -1.157128 2 1 0 -1.807467 0.166731 -1.612369 3 1 0 -1.349231 -0.810616 -0.206959 4 6 0 -0.179130 -1.283740 -1.870985 5 6 0 0.397009 -2.340884 -1.252392 6 1 0 0.135844 -1.008526 -2.861542 7 1 0 1.072406 -2.997028 -1.765707 8 1 0 0.049239 -2.684987 -0.303363 9 6 0 0.559433 0.865451 -0.378038 10 1 0 0.766650 1.693566 0.292906 11 1 0 0.922115 1.009331 -1.369593 12 6 0 1.258108 -0.190088 0.309145 13 6 0 1.991459 -1.146692 -0.318700 14 1 0 1.125848 -0.268419 1.373449 15 1 0 2.492562 -1.925729 0.223858 16 1 0 2.297218 -1.041489 -1.330088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070905 0.000000 3 H 1.069919 1.772107 0.000000 4 C 1.409549 2.195958 2.088532 0.000000 5 C 2.395934 3.358188 2.546371 1.353568 0.000000 6 H 2.151470 2.591934 3.048185 1.075246 2.105409 7 H 3.382725 4.280952 3.615856 2.124331 1.072464 8 H 2.648842 3.645977 2.340572 2.114967 1.067711 9 C 2.200009 2.759347 2.545872 2.719079 3.327380 10 H 3.141419 3.547869 3.316285 3.800168 4.336054 11 H 2.442030 2.866972 3.134156 2.592741 3.393141 12 C 2.737426 3.635558 2.729401 2.831024 2.793888 13 C 3.227779 4.222618 3.359411 2.672046 2.200033 14 H 3.335509 4.208182 2.986248 3.641456 3.423647 15 H 4.079386 5.122534 4.023487 3.455207 2.596730 16 H 3.399008 4.288113 3.822474 2.546282 2.303314 6 7 8 9 10 6 H 0.000000 7 H 2.456042 0.000000 8 H 3.059788 1.811819 0.000000 9 C 3.139906 4.136123 3.587686 0.000000 10 H 4.201162 5.131573 4.476823 1.085762 0.000000 11 H 2.629806 4.028697 3.942936 1.065561 1.804508 12 C 3.461586 3.495484 2.839199 1.440324 1.946778 13 C 3.150944 2.522346 2.477661 2.470414 3.152980 14 H 4.411691 4.159623 3.132186 2.161989 2.268475 15 H 3.989370 2.668874 2.612329 3.448181 4.010340 16 H 2.649146 2.348203 2.967938 2.750039 3.529486 11 12 13 14 15 11 H 0.000000 12 C 2.090373 0.000000 13 C 2.626083 1.359075 0.000000 14 H 3.032891 1.075347 2.093804 0.000000 15 H 3.690523 2.131572 1.073485 2.436420 0.000000 16 H 2.469479 2.119367 1.061820 3.046121 1.798551 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 -0.879980 -1.342514 -0.315393 2 1 0 -1.212210 -2.338943 -0.106608 3 1 0 -0.724606 -1.187825 -1.362607 4 6 0 -1.333650 -0.199577 0.373596 5 6 0 -1.287627 1.016517 -0.218977 6 1 0 -1.573417 -0.274964 1.419054 7 1 0 -1.607340 1.905346 0.288905 8 1 0 -1.131292 1.115306 -1.270551 9 6 0 1.227690 -1.106254 0.269372 10 1 0 2.227831 -1.499693 0.115093 11 1 0 0.935112 -1.054185 1.292654 12 6 0 1.382104 0.199062 -0.319558 13 6 0 0.847951 1.333918 0.203767 14 1 0 1.883086 0.264357 -1.268834 15 1 0 0.974539 2.290631 -0.266387 16 1 0 0.489368 1.373057 1.202439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926525 3.7220355 2.3747638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8066032082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.565699862 A.U. after 13 cycles Convg = 0.6056D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015101783 0.009652014 0.021883042 2 1 0.009072363 0.009046882 -0.006585915 3 1 -0.004461449 -0.000554221 0.003251398 4 6 -0.025895380 -0.003563846 -0.010744857 5 6 0.002742284 0.002428880 -0.001240208 6 1 -0.002052274 -0.001516731 -0.000626706 7 1 -0.000955141 -0.000658229 -0.001612037 8 1 -0.004311568 -0.002634562 0.000049429 9 6 0.030559100 -0.045445082 0.008085745 10 1 -0.042583739 0.018647311 -0.008256659 11 1 0.002036292 0.010240194 -0.005120973 12 6 0.013136507 -0.004455034 -0.009921075 13 6 -0.001477917 -0.000801512 0.009049760 14 1 -0.000884299 0.001442333 0.000507415 15 1 0.000998528 0.000743178 0.003146632 16 1 0.008974910 0.007428426 -0.001864993 ------------------------------------------------------------------- Cartesian Forces: Max 0.045445082 RMS 0.012785742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011308196 RMS 0.002510708 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-8.00D-03 R= 1.50D+00 SS= 1.41D+00 RLast= 6.82D-01 DXNew= 1.4270D+00 2.0448D+00 Trust test= 1.50D+00 RLast= 6.82D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00706 0.02302 0.02704 0.03004 Eigenvalues --- 0.03108 0.03316 0.03504 0.03982 0.04593 Eigenvalues --- 0.05002 0.05073 0.05293 0.05459 0.06142 Eigenvalues --- 0.06287 0.06592 0.07307 0.08607 0.09205 Eigenvalues --- 0.10026 0.10362 0.11644 0.12544 0.14402 Eigenvalues --- 0.19520 0.24910 0.25950 0.27086 0.27359 Eigenvalues --- 0.28816 0.29724 0.30147 0.32110 0.35564 Eigenvalues --- 0.36373 0.36485 0.46156 0.49082 0.58191 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.11915592D-02 EMin= 3.18465370D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05314554 RMS(Int)= 0.05247455 Iteration 2 RMS(Cart)= 0.02520083 RMS(Int)= 0.02146258 Iteration 3 RMS(Cart)= 0.00511164 RMS(Int)= 0.01529036 Iteration 4 RMS(Cart)= 0.00065165 RMS(Int)= 0.01526736 Iteration 5 RMS(Cart)= 0.00002168 RMS(Int)= 0.01526728 Iteration 6 RMS(Cart)= 0.00000232 RMS(Int)= 0.01526728 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01526728 Iteration 1 RMS(Cart)= 0.00013932 RMS(Int)= 0.00028425 Iteration 2 RMS(Cart)= 0.00009415 RMS(Int)= 0.00031352 Iteration 3 RMS(Cart)= 0.00006376 RMS(Int)= 0.00036069 Iteration 4 RMS(Cart)= 0.00004328 RMS(Int)= 0.00040119 Iteration 5 RMS(Cart)= 0.00002947 RMS(Int)= 0.00043162 Iteration 6 RMS(Cart)= 0.00002015 RMS(Int)= 0.00045349 Iteration 7 RMS(Cart)= 0.00001384 RMS(Int)= 0.00046895 Iteration 8 RMS(Cart)= 0.00000956 RMS(Int)= 0.00047979 Iteration 9 RMS(Cart)= 0.00000664 RMS(Int)= 0.00048739 Iteration 10 RMS(Cart)= 0.00000465 RMS(Int)= 0.00049271 Iteration 11 RMS(Cart)= 0.00000328 RMS(Int)= 0.00049645 Iteration 12 RMS(Cart)= 0.00000234 RMS(Int)= 0.00049909 Iteration 13 RMS(Cart)= 0.00000168 RMS(Int)= 0.00050095 Iteration 14 RMS(Cart)= 0.00000122 RMS(Int)= 0.00050228 Iteration 15 RMS(Cart)= 0.00000089 RMS(Int)= 0.00050322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02372 0.00133 -0.05409 0.00698 -0.04711 1.97660 R2 2.02185 0.00352 -0.01036 0.00340 0.00175 2.02361 R3 2.66366 0.00348 -0.00307 -0.00899 -0.01753 2.64613 R4 4.15742 -0.01131 -0.00220 0.00000 0.00000 4.15741 R5 4.61477 -0.00209 0.14690 0.05170 0.19456 4.80933 R6 5.17298 -0.00371 0.02275 -0.01212 0.00962 5.18260 R7 4.81100 -0.00540 0.03618 0.00157 0.03590 4.84690 R8 5.15782 0.00038 0.16249 0.02883 0.19331 5.35113 R9 2.55787 0.00039 0.01203 0.00376 0.01657 2.57444 R10 2.03192 -0.00041 -0.00188 -0.00148 -0.00337 2.02855 R11 5.13831 -0.00330 0.08447 0.05742 0.13338 5.27170 R12 4.89957 0.00544 0.30725 0.18252 0.46736 5.36694 R13 5.34986 -0.00195 0.08551 0.00551 0.10022 5.45008 R14 5.04944 0.00277 0.11932 0.03239 0.15170 5.20114 R15 4.81178 0.00398 0.25289 0.08166 0.33754 5.14932 R16 2.02666 0.00001 0.00116 0.00232 0.00336 2.03002 R17 2.01768 0.00138 0.00128 0.00516 0.00746 2.02514 R18 4.15746 0.00154 0.00049 0.00000 0.00000 4.15747 R19 4.90711 0.00259 0.04198 0.01834 0.06022 4.96733 R20 4.35263 0.00375 0.13305 0.05905 0.19209 4.54472 R21 4.76654 0.00171 0.00040 0.00386 0.00463 4.77117 R22 4.68210 0.00193 0.04827 0.02438 0.07267 4.75477 R23 2.05179 0.00099 -0.01822 0.00335 -0.01487 2.03692 R24 2.01362 0.00608 -0.01463 0.02024 0.01286 2.02647 R25 2.72182 0.00463 -0.00751 0.00227 -0.01192 2.70990 R26 2.56828 -0.00591 -0.00219 -0.01239 -0.00537 2.56291 R27 2.03211 0.00051 0.00589 0.00281 0.00870 2.04081 R28 2.02859 0.00006 0.00035 0.00287 0.00328 2.03187 R29 2.00655 0.00190 0.00224 0.00885 0.01565 2.02220 A1 1.95024 0.00207 0.08394 0.03945 0.16349 2.11372 A2 2.16436 -0.00154 -0.06090 -0.03172 -0.16584 1.99852 A3 1.92337 -0.00269 -0.18030 -0.04665 -0.22991 1.69346 A4 1.78448 -0.00549 -0.23932 -0.09251 -0.34327 1.44122 A5 1.99099 -0.00109 0.06993 0.00526 0.08525 2.07623 A6 2.11707 0.00379 0.02605 0.00932 0.01164 2.12870 A7 0.82345 0.00302 -0.00480 0.01499 0.00707 0.83052 A8 2.09852 -0.00019 -0.00275 0.00432 -0.00611 2.09241 A9 2.08309 -0.00006 0.01411 -0.00159 0.01214 2.09523 A10 1.74315 -0.00204 -0.02992 -0.00901 -0.04080 1.70235 A11 2.01471 -0.00256 -0.05132 -0.01971 -0.07212 1.94259 A12 2.09005 -0.00015 -0.02136 -0.00706 -0.02754 2.06251 A13 1.82428 -0.00008 -0.04283 -0.01344 -0.05784 1.76643 A14 2.00597 0.00148 -0.04505 0.00463 -0.04754 1.95843 A15 1.30123 -0.00119 -0.03244 -0.01104 -0.04390 1.25732 A16 1.79665 0.00073 0.01544 0.00982 0.02228 1.81893 A17 1.39729 -0.00073 0.02661 0.01023 0.03876 1.43605 A18 2.05086 0.00005 -0.01011 -0.00435 -0.01403 2.03683 A19 1.85886 0.00016 -0.00306 -0.00413 -0.00692 1.85193 A20 1.45701 -0.00006 0.00511 -0.00393 0.00334 1.46035 A21 0.95187 0.00047 -0.00922 -0.00055 -0.01214 0.93974 A22 1.09730 0.00035 -0.02471 -0.00469 -0.03194 1.06537 A23 0.78666 0.00218 -0.02060 0.00429 -0.02020 0.76647 A24 1.04404 0.00179 -0.00493 0.01621 0.00457 1.04860 A25 1.00238 0.00106 -0.01127 0.01463 -0.00222 1.00016 A26 0.80367 -0.00105 -0.03128 -0.00982 -0.03987 0.76380 A27 2.12603 -0.00002 -0.00455 -0.00602 -0.01288 2.11315 A28 2.11680 -0.00041 -0.01353 -0.00382 -0.02131 2.09549 A29 2.06968 0.00030 0.04743 0.01254 0.06033 2.13000 A30 2.01903 0.00026 0.00210 0.00357 0.00293 2.02196 A31 1.43205 0.00039 0.01229 0.00754 0.02034 1.45239 A32 1.37908 0.00033 -0.00035 0.00228 0.00410 1.38318 A33 1.37868 0.00010 0.01927 0.00900 0.02853 1.40721 A34 2.07203 0.00013 0.01608 0.01006 0.02530 2.09733 A35 0.74250 0.00009 -0.00868 -0.00011 -0.00961 0.73289 A36 2.50782 -0.00730 -0.09015 -0.10332 -0.23329 2.27452 A37 0.81330 0.00171 0.00590 -0.00569 0.00302 0.81632 A38 2.21891 -0.00886 -0.11124 -0.13383 -0.24900 1.96990 A39 1.98953 0.00454 0.09417 0.03311 0.11123 2.10076 A40 3.03182 -0.00715 -0.10105 -0.14103 -0.25051 2.78132 A41 1.99006 0.00246 -0.02759 0.06953 -0.02143 1.96863 A42 1.74319 -0.00025 0.00887 -0.01204 0.09521 1.83840 A43 1.95823 0.00164 0.03741 0.04438 0.07659 2.03482 A44 1.71618 0.00309 0.01009 0.01031 0.01478 1.73097 A45 2.00481 -0.00138 -0.01249 -0.00928 -0.02128 1.98354 A46 0.76928 0.00106 -0.00246 -0.00218 -0.00375 0.76553 A47 1.84220 0.00292 0.01798 0.01107 0.02816 1.87037 A48 1.62392 -0.00217 -0.01009 -0.01130 -0.01994 1.60398 A49 2.30716 -0.00151 -0.02203 -0.01951 -0.04037 2.26679 A50 2.16177 0.00229 0.04774 0.03849 0.07449 2.23626 A51 2.05548 -0.00096 -0.02510 -0.02364 -0.04331 2.01216 A52 2.06271 -0.00150 -0.02524 -0.01575 -0.03622 2.02649 A53 0.84079 -0.00034 -0.01085 -0.00396 -0.01564 0.82514 A54 0.84326 -0.00021 -0.01747 -0.00459 -0.02228 0.82099 A55 2.25957 0.00042 0.01069 0.00616 0.01581 2.27538 A56 1.75896 -0.00112 -0.00078 -0.00708 -0.00770 1.75126 A57 0.74140 0.00003 -0.00276 0.00009 -0.00334 0.73806 A58 2.19536 -0.00129 -0.00164 -0.00742 -0.00960 2.18576 A59 1.49840 0.00081 0.03252 0.01447 0.04766 1.54606 A60 1.19305 0.00117 0.05884 0.02689 0.08766 1.28071 A61 1.58196 -0.00113 0.01292 -0.00299 0.01032 1.59228 A62 1.48291 0.00057 0.01697 0.00651 0.02380 1.50671 A63 1.86830 0.00112 0.06349 0.02834 0.09237 1.96068 A64 2.12845 0.00002 -0.00169 -0.00329 -0.00671 2.12174 A65 2.12429 -0.00091 -0.02849 -0.01506 -0.04744 2.07686 A66 2.00303 0.00079 0.00974 0.01072 0.01492 2.01795 D1 -2.70898 -0.00449 -0.31137 -0.08558 -0.39746 -3.10644 D2 0.59556 -0.00168 -0.22956 -0.05453 -0.28219 0.31338 D3 2.60946 -0.00294 -0.24784 -0.06672 -0.31392 2.29554 D4 2.28988 -0.00339 -0.24714 -0.07273 -0.31670 1.97318 D5 -0.22595 -0.00464 -0.13000 -0.04845 -0.18714 -0.41310 D6 3.07859 -0.00183 -0.04819 -0.01740 -0.07187 3.00672 D7 -1.19071 -0.00309 -0.06648 -0.02959 -0.10360 -1.29430 D8 -1.51029 -0.00354 -0.06577 -0.03560 -0.10637 -1.61666 D9 0.99644 0.00753 0.18954 0.18419 0.26165 1.25809 D10 -1.62380 -0.00158 -0.09074 -0.06273 -0.14252 -1.76632 D11 2.45257 -0.00115 -0.06018 -0.04570 -0.09775 2.35482 D12 -2.15659 0.00127 0.09593 0.04766 0.14709 -2.00951 D13 -3.11945 0.00237 0.03441 0.01381 0.04887 -3.07058 D14 0.25210 0.00320 0.12947 0.04667 0.17576 0.42787 D15 -1.39540 0.00311 0.08133 0.02896 0.11175 -1.28365 D16 -0.14145 -0.00044 -0.04523 -0.01685 -0.06060 -0.20205 D17 -3.05309 0.00039 0.04984 0.01601 0.06629 -2.98680 D18 1.58259 0.00030 0.00169 -0.00171 0.00228 1.58487 D19 -2.13966 -0.00122 -0.02033 -0.01550 -0.03398 -2.17365 D20 1.23188 -0.00040 0.07474 0.01736 0.09291 1.32479 D21 -0.41562 -0.00049 0.02659 -0.00035 0.02890 -0.38672 D22 -1.75870 -0.00033 -0.04085 -0.02894 -0.06824 -1.82694 D23 1.61285 0.00049 0.05422 0.00392 0.05865 1.67150 D24 -0.03465 0.00041 0.00607 -0.01379 -0.00536 -0.04002 D25 -2.11719 0.00009 -0.01768 -0.00668 -0.02632 -2.14352 D26 1.25436 0.00091 0.07738 0.02618 0.10057 1.35493 D27 -0.39315 0.00083 0.02924 0.00847 0.03656 -0.35659 D28 -1.49471 0.00072 -0.06217 -0.01501 -0.08223 -1.57694 D29 -1.40758 -0.00226 -0.48965 0.10749 -0.35720 -1.76479 D30 2.59219 0.00057 -0.02500 -0.00544 -0.03520 2.55700 D31 2.67932 -0.00240 -0.45247 0.11706 -0.31017 2.36915 D32 -1.92474 0.00032 -0.04002 -0.01727 -0.06048 -1.98522 D33 -1.83761 -0.00265 -0.46749 0.10523 -0.33545 -2.17307 D34 -2.37146 0.00020 -0.03682 -0.01759 -0.05748 -2.42894 D35 -2.28434 -0.00277 -0.46430 0.10491 -0.33245 -2.61679 D36 -0.82156 -0.00080 -0.01395 -0.04777 -0.05623 -0.87779 D37 -1.75702 -0.00020 -0.05190 -0.01399 -0.06933 -1.82635 D38 -1.17096 0.00045 -0.02336 0.00254 -0.02356 -1.19452 D39 2.50359 0.00050 -0.01350 -0.00134 -0.02092 2.48267 D40 3.08965 0.00116 0.01504 0.01518 0.02485 3.11450 D41 1.85065 -0.00221 -0.06145 -0.04711 -0.10687 1.74378 D42 2.43670 -0.00156 -0.03290 -0.03059 -0.06110 2.37560 D43 -2.95633 -0.00140 -0.03437 -0.01761 -0.05380 -3.01013 D44 -2.37027 -0.00075 -0.00582 -0.00109 -0.00803 -2.37830 D45 2.59684 0.00121 0.02884 0.01725 0.04563 2.64247 D46 1.58271 0.00089 0.01883 0.01288 0.03113 1.61384 D47 2.06626 0.00082 -0.01487 -0.00030 -0.01669 2.04956 D48 -1.50842 0.00023 0.02884 0.00939 0.03765 -1.47076 D49 -2.52255 -0.00009 0.01882 0.00503 0.02316 -2.49940 D50 -2.03900 -0.00015 -0.01488 -0.00815 -0.02467 -2.06368 D51 3.12819 -0.00069 0.00970 -0.00563 0.00765 3.13585 D52 2.11406 -0.00101 -0.00031 -0.00999 -0.00684 2.10721 D53 2.59761 -0.00107 -0.03401 -0.02317 -0.05467 2.54294 D54 -2.68875 0.00028 -0.00493 -0.01593 -0.01913 -2.70788 D55 2.58030 -0.00004 -0.01495 -0.02030 -0.03363 2.54667 D56 3.06385 -0.00010 -0.04865 -0.03347 -0.08146 2.98239 D57 -1.95905 -0.00070 -0.00893 -0.00856 -0.01907 -1.97813 D58 -2.43788 -0.00757 -0.12750 -0.14030 -0.27123 -2.70911 D59 0.79169 -0.00522 -0.08647 -0.12706 -0.21473 0.57696 D60 -0.32334 -0.00410 -0.13800 -0.04597 -0.18831 -0.51165 D61 2.90623 -0.00175 -0.09697 -0.03273 -0.13181 2.77442 D62 -0.35848 -0.00036 0.02716 0.00081 0.02823 -0.33025 D63 -0.32134 -0.00034 0.04498 0.00707 0.05142 -0.26991 D64 -0.76967 -0.00045 0.02639 0.00087 0.02793 -0.74174 D65 -2.24382 -0.00042 -0.00184 -0.00509 -0.00669 -2.25051 D66 1.16031 -0.00008 0.10485 0.02923 0.13166 1.29196 D67 0.02341 0.00084 0.01638 0.00152 0.01571 0.03912 D68 0.06056 0.00087 0.03420 0.00777 0.03890 0.09946 D69 -0.38777 0.00075 0.01561 0.00158 0.01541 -0.37237 D70 -1.86192 0.00078 -0.01261 -0.00439 -0.01922 -1.88114 D71 1.54220 0.00112 0.09407 0.02994 0.11913 1.66134 D72 -1.24581 0.00173 0.04638 0.00200 0.05082 -1.19498 D73 -1.20866 0.00176 0.06420 0.00825 0.07401 -1.13464 D74 -1.65699 0.00164 0.04561 0.00206 0.05052 -1.60647 D75 -3.13114 0.00168 0.01739 -0.00391 0.01590 -3.11525 D76 0.27298 0.00201 0.12408 0.03042 0.15425 0.42723 D77 1.80746 -0.00060 0.00522 -0.01165 -0.00634 1.80112 D78 1.84461 -0.00057 0.02304 -0.00539 0.01685 1.86146 D79 1.39628 -0.00069 0.00445 -0.01159 -0.00664 1.38964 D80 -0.07787 -0.00066 -0.02378 -0.01755 -0.04126 -0.11914 D81 -2.95693 -0.00032 0.08291 0.01677 0.09708 -2.85985 Item Value Threshold Converged? Maximum Force 0.007620 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.521121 0.001800 NO RMS Displacement 0.074030 0.001200 NO Predicted change in Energy=-2.833939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.040524 -0.447947 -1.127467 2 1 0 -1.531702 0.274089 -1.703201 3 1 0 -1.427199 -0.754689 -0.177147 4 6 0 -0.262135 -1.348195 -1.865316 5 6 0 0.392541 -2.359434 -1.229111 6 1 0 0.030383 -1.108017 -2.869842 7 1 0 1.046011 -3.021420 -1.766458 8 1 0 0.035651 -2.719788 -0.285065 9 6 0 0.559153 0.856834 -0.366801 10 1 0 0.524083 1.652228 0.359812 11 1 0 0.899045 1.187465 -1.328633 12 6 0 1.314131 -0.191831 0.255063 13 6 0 2.024773 -1.180023 -0.343128 14 1 0 1.198542 -0.270892 1.325896 15 1 0 2.536400 -1.931852 0.230533 16 1 0 2.391588 -1.026731 -1.336640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.045973 0.000000 3 H 1.070848 1.843405 0.000000 4 C 1.400271 2.066370 2.135307 0.000000 5 C 2.391189 3.295893 2.644482 1.362336 0.000000 6 H 2.149047 2.389848 3.082205 1.073463 2.095041 7 H 3.374122 4.184373 3.712243 2.126194 1.074240 8 H 2.651236 3.664833 2.452181 2.113560 1.071657 9 C 2.200007 2.548966 2.564871 2.789663 3.334024 10 H 3.011766 3.222040 3.144690 3.817313 4.316875 11 H 2.544989 2.623563 3.241803 2.840060 3.584263 12 C 2.742514 3.485777 2.831696 2.884060 2.783990 13 C 3.247640 4.075874 3.482035 2.752324 2.200036 14 H 3.326222 4.114202 3.063937 3.671239 3.397014 15 H 4.103721 5.015471 4.154760 3.544720 2.628597 16 H 3.486852 4.149543 4.000196 2.724901 2.404963 6 7 8 9 10 6 H 0.000000 7 H 2.431063 0.000000 8 H 3.046129 1.818332 0.000000 9 C 3.225748 4.151738 3.615654 0.000000 10 H 4.277073 5.161049 4.446229 1.077891 0.000000 11 H 2.898126 4.234147 4.135348 1.072364 1.790935 12 C 3.500348 3.487837 2.883888 1.434017 2.008906 13 C 3.219792 2.524795 2.516118 2.509460 3.281439 14 H 4.435041 4.141416 3.153506 2.132090 2.255350 15 H 4.070768 2.719631 2.672158 3.470315 4.112391 16 H 2.816488 2.444199 3.085885 2.801112 3.679993 11 12 13 14 15 11 H 0.000000 12 C 2.140759 0.000000 13 C 2.800622 1.356232 0.000000 14 H 3.043522 1.079951 2.072394 0.000000 15 H 3.852541 2.126550 1.075219 2.397597 0.000000 16 H 2.670283 2.095588 1.070102 3.013926 1.815557 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 -0.847475 -1.352592 -0.317851 2 1 0 -0.996288 -2.264855 0.171732 3 1 0 -0.711187 -1.310046 -1.379138 4 6 0 -1.393998 -0.244155 0.340508 5 6 0 -1.299951 0.993408 -0.221233 6 1 0 -1.653544 -0.310510 1.380006 7 1 0 -1.654489 1.865555 0.296120 8 1 0 -1.183988 1.094155 -1.281823 9 6 0 1.263346 -1.087463 0.242664 10 1 0 2.145718 -1.604217 -0.098266 11 1 0 1.109682 -1.180735 1.299855 12 6 0 1.381097 0.245188 -0.273652 13 6 0 0.822174 1.382685 0.209122 14 1 0 1.874399 0.327167 -1.230850 15 1 0 0.962626 2.330149 -0.279428 16 1 0 0.555911 1.430908 1.244447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368334 3.6781745 2.3267653 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6565669652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.590069543 A.U. after 14 cycles Convg = 0.4138D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032085051 0.006274112 0.001369602 2 1 -0.019997202 0.017855086 -0.001721727 3 1 -0.005482451 0.003179131 -0.002119243 4 6 -0.003446219 -0.003507508 0.009562273 5 6 0.003833268 -0.003597320 0.000034591 6 1 -0.003358439 0.002361105 -0.001111101 7 1 -0.002155833 -0.001440155 0.000128451 8 1 0.000899983 -0.000770978 0.000460714 9 6 0.034896738 -0.040729009 0.007488422 10 1 -0.032660905 0.007528505 -0.005255618 11 1 -0.003405340 -0.000549080 -0.004051128 12 6 -0.000958160 0.012041243 0.009377780 13 6 0.000356840 0.000858366 -0.013098268 14 1 -0.002985788 0.000485968 -0.001221792 15 1 -0.001102392 0.001489135 0.000947056 16 1 0.003480848 -0.001478601 -0.000790012 ------------------------------------------------------------------- Cartesian Forces: Max 0.040729009 RMS 0.011685937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022663526 RMS 0.003300019 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.44D-02 DEPred=-2.83D-02 R= 8.60D-01 SS= 1.41D+00 RLast= 1.57D+00 DXNew= 2.4000D+00 4.7225D+00 Trust test= 8.60D-01 RLast= 1.57D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.01034 0.02186 0.02677 0.02969 Eigenvalues --- 0.03189 0.03265 0.03662 0.04078 0.04636 Eigenvalues --- 0.05027 0.05113 0.05354 0.05547 0.06193 Eigenvalues --- 0.06359 0.06589 0.07488 0.08692 0.09286 Eigenvalues --- 0.10105 0.10374 0.11792 0.12440 0.14597 Eigenvalues --- 0.18517 0.24822 0.25966 0.27029 0.27856 Eigenvalues --- 0.28777 0.29819 0.29925 0.32292 0.35731 Eigenvalues --- 0.36373 0.36512 0.46001 0.48993 0.62721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.27027603D-03 EMin= 5.08939857D-03 Quartic linear search produced a step of 0.20669. Iteration 1 RMS(Cart)= 0.02782617 RMS(Int)= 0.00866514 Iteration 2 RMS(Cart)= 0.00317752 RMS(Int)= 0.00438269 Iteration 3 RMS(Cart)= 0.00010346 RMS(Int)= 0.00438073 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00438073 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00438073 Iteration 1 RMS(Cart)= 0.00007359 RMS(Int)= 0.00014677 Iteration 2 RMS(Cart)= 0.00004940 RMS(Int)= 0.00016215 Iteration 3 RMS(Cart)= 0.00003317 RMS(Int)= 0.00018658 Iteration 4 RMS(Cart)= 0.00002228 RMS(Int)= 0.00020720 Iteration 5 RMS(Cart)= 0.00001497 RMS(Int)= 0.00022241 Iteration 6 RMS(Cart)= 0.00001006 RMS(Int)= 0.00023311 Iteration 7 RMS(Cart)= 0.00000677 RMS(Int)= 0.00024050 Iteration 8 RMS(Cart)= 0.00000456 RMS(Int)= 0.00024554 Iteration 9 RMS(Cart)= 0.00000307 RMS(Int)= 0.00024896 Iteration 10 RMS(Cart)= 0.00000207 RMS(Int)= 0.00025128 Iteration 11 RMS(Cart)= 0.00000140 RMS(Int)= 0.00025285 Iteration 12 RMS(Cart)= 0.00000095 RMS(Int)= 0.00025390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97660 0.02266 -0.00974 0.02164 0.01190 1.98851 R2 2.02361 0.00133 0.00036 -0.00159 0.00142 2.02503 R3 2.64613 0.00424 -0.00362 0.02390 0.02060 2.66672 R4 4.15741 -0.00695 0.00000 0.00000 0.00001 4.15742 R5 4.80933 -0.00379 0.04022 -0.00807 0.02926 4.83859 R6 5.18260 -0.00127 0.00199 0.05983 0.06126 5.24386 R7 4.84690 -0.00414 0.00742 -0.01104 -0.00379 4.84311 R8 5.35113 0.00004 0.03996 0.07380 0.11299 5.46412 R9 2.57444 0.00208 0.00342 0.00765 0.01146 2.58590 R10 2.02855 0.00065 -0.00070 0.00067 -0.00002 2.02853 R11 5.27170 -0.00580 0.02757 0.00106 0.02758 5.29928 R12 5.36694 -0.00056 0.09660 0.03268 0.12059 5.48752 R13 5.45008 -0.00021 0.02072 0.04208 0.06610 5.51619 R14 5.20114 -0.00005 0.03136 0.02955 0.06069 5.26183 R15 5.14932 0.00223 0.06977 0.07504 0.14476 5.29408 R16 2.03002 -0.00061 0.00069 0.00028 0.00081 2.03083 R17 2.02514 -0.00050 0.00154 0.00041 0.00241 2.02754 R18 4.15747 0.00036 0.00000 0.00000 -0.00002 4.15745 R19 4.96733 -0.00044 0.01245 0.00496 0.01759 4.98492 R20 4.54472 0.00118 0.03970 0.03404 0.07359 4.61831 R21 4.77117 0.00106 0.00096 0.00838 0.00972 4.78089 R22 4.75477 0.00066 0.01502 0.01148 0.02656 4.78134 R23 2.03692 0.00308 -0.00307 -0.00346 -0.00654 2.03038 R24 2.02647 0.00415 0.00266 -0.00027 0.00526 2.03174 R25 2.70990 -0.00878 -0.00246 -0.03045 -0.03380 2.67610 R26 2.56291 0.00509 -0.00111 0.00413 0.00663 2.56954 R27 2.04081 -0.00093 0.00180 -0.00060 0.00120 2.04202 R28 2.03187 -0.00052 0.00068 -0.00061 -0.00001 2.03186 R29 2.02220 -0.00063 0.00323 0.00014 0.00525 2.02745 A1 2.11372 -0.00804 0.03379 -0.04538 -0.00530 2.10843 A2 1.99852 0.01097 -0.03428 0.06978 0.02107 2.01959 A3 1.69346 0.00083 -0.04752 -0.03286 -0.08083 1.61263 A4 1.44122 0.00194 -0.07095 -0.02770 -0.09909 1.34212 A5 2.07623 -0.00319 0.01762 -0.00373 0.01561 2.09184 A6 2.12870 0.00211 0.00240 -0.00599 -0.00925 2.11945 A7 0.83052 0.00049 0.00146 -0.00583 -0.00578 0.82473 A8 2.09241 0.00172 -0.00126 0.01797 0.01445 2.10686 A9 2.09523 -0.00173 0.00251 -0.01530 -0.01314 2.08209 A10 1.70235 0.00049 -0.00843 0.00570 -0.00360 1.69875 A11 1.94259 0.00026 -0.01491 -0.00237 -0.01789 1.92470 A12 2.06251 -0.00012 -0.00569 -0.00658 -0.01169 2.05082 A13 1.76643 -0.00068 -0.01196 -0.01792 -0.02993 1.73650 A14 1.95843 0.00060 -0.00983 -0.01354 -0.02547 1.93296 A15 1.25732 0.00078 -0.00907 -0.00949 -0.01841 1.23891 A16 1.81893 0.00082 0.00460 0.00759 0.01155 1.83048 A17 1.43605 -0.00017 0.00801 0.00907 0.01720 1.45325 A18 2.03683 0.00040 -0.00290 -0.00118 -0.00366 2.03318 A19 1.85193 -0.00027 -0.00143 -0.00138 -0.00245 1.84948 A20 1.46035 -0.00003 0.00069 0.00228 0.00366 1.46401 A21 0.93974 -0.00062 -0.00251 -0.00941 -0.01212 0.92762 A22 1.06537 0.00024 -0.00660 -0.00821 -0.01497 1.05039 A23 0.76647 0.00013 -0.00417 -0.00570 -0.01111 0.75536 A24 1.04860 0.00033 0.00094 -0.00371 -0.00495 1.04365 A25 1.00016 0.00092 -0.00046 -0.00045 -0.00307 0.99709 A26 0.76380 0.00122 -0.00824 -0.00578 -0.01337 0.75043 A27 2.11315 -0.00063 -0.00266 -0.00106 -0.00443 2.10872 A28 2.09549 0.00049 -0.00440 -0.00414 -0.00959 2.08590 A29 2.13000 -0.00087 0.01247 0.01094 0.02318 2.15318 A30 2.02196 0.00012 0.00061 -0.00291 -0.00325 2.01872 A31 1.45239 0.00103 0.00420 0.00899 0.01341 1.46581 A32 1.38318 -0.00019 0.00085 0.00163 0.00328 1.38646 A33 1.40721 -0.00001 0.00590 0.00201 0.00802 1.41523 A34 2.09733 -0.00012 0.00523 0.00196 0.00700 2.10433 A35 0.73289 -0.00055 -0.00199 -0.00358 -0.00571 0.72718 A36 2.27452 -0.01215 -0.04822 -0.05906 -0.11537 2.15915 A37 0.81632 0.00114 0.00062 0.00405 0.00552 0.82183 A38 1.96990 -0.01169 -0.05147 -0.04416 -0.09611 1.87379 A39 2.10076 0.00082 0.02299 -0.00450 0.01189 2.11265 A40 2.78132 -0.01074 -0.05178 -0.04646 -0.10614 2.67518 A41 1.96863 0.00392 -0.00443 -0.02638 -0.05978 1.90885 A42 1.83840 -0.00009 0.01968 0.04057 0.09089 1.92929 A43 2.03482 0.00404 0.01583 0.02223 0.03213 2.06695 A44 1.73097 0.00080 0.00306 -0.00208 -0.00072 1.73025 A45 1.98354 -0.00131 -0.00440 -0.00641 -0.01005 1.97349 A46 0.76553 0.00025 -0.00077 -0.00534 -0.00557 0.75996 A47 1.87037 0.00055 0.00582 0.00092 0.00601 1.87637 A48 1.60398 -0.00146 -0.00412 -0.00170 -0.00491 1.59907 A49 2.26679 -0.00136 -0.00834 -0.01245 -0.01955 2.24724 A50 2.23626 -0.00192 0.01540 -0.00567 0.00627 2.24253 A51 2.01216 0.00052 -0.00895 -0.00319 -0.01158 2.00058 A52 2.02649 0.00112 -0.00749 0.00510 -0.00052 2.02597 A53 0.82514 0.00008 -0.00323 -0.00244 -0.00588 0.81926 A54 0.82099 0.00040 -0.00460 -0.00341 -0.00800 0.81299 A55 2.27538 0.00022 0.00327 0.00007 0.00314 2.27852 A56 1.75126 -0.00069 -0.00159 0.00595 0.00467 1.75593 A57 0.73806 -0.00032 -0.00069 -0.00218 -0.00310 0.73496 A58 2.18576 -0.00096 -0.00198 0.00498 0.00313 2.18889 A59 1.54606 0.00034 0.00985 0.00779 0.01786 1.56392 A60 1.28071 -0.00017 0.01812 0.01316 0.03174 1.31245 A61 1.59228 -0.00061 0.00213 0.00678 0.00914 1.60142 A62 1.50671 -0.00051 0.00492 -0.00089 0.00428 1.51099 A63 1.96068 0.00024 0.01909 0.01605 0.03503 1.99570 A64 2.12174 -0.00074 -0.00139 -0.01358 -0.01571 2.10602 A65 2.07686 0.00221 -0.00980 0.00806 -0.00286 2.07400 A66 2.01795 -0.00124 0.00308 -0.00428 -0.00276 2.01518 D1 -3.10644 0.00030 -0.08215 -0.06437 -0.14746 3.02928 D2 0.31338 0.00086 -0.05833 -0.04719 -0.10569 0.20769 D3 2.29554 0.00018 -0.06488 -0.05103 -0.11619 2.17935 D4 1.97318 0.00021 -0.06546 -0.05261 -0.11762 1.85556 D5 -0.41310 -0.00229 -0.03868 -0.02996 -0.07081 -0.48391 D6 3.00672 -0.00173 -0.01485 -0.01278 -0.02904 2.97768 D7 -1.29430 -0.00241 -0.02141 -0.01661 -0.03954 -1.33385 D8 -1.61666 -0.00237 -0.02199 -0.01820 -0.04097 -1.65764 D9 1.25809 -0.00865 0.05408 -0.10111 -0.06771 1.19038 D10 -1.76632 0.00199 -0.02946 -0.00752 -0.03278 -1.79910 D11 2.35482 0.00078 -0.02020 -0.00916 -0.02687 2.32795 D12 -2.00951 -0.00409 0.03040 0.00218 0.03253 -1.97698 D13 -3.07058 0.00065 0.01010 0.00314 0.01426 -3.05631 D14 0.42787 0.00070 0.03633 0.03028 0.06710 0.49497 D15 -1.28365 0.00095 0.02310 0.02315 0.04751 -1.23614 D16 -0.20205 -0.00016 -0.01253 -0.01520 -0.02711 -0.22917 D17 -2.98680 -0.00011 0.01370 0.01194 0.02573 -2.96107 D18 1.58487 0.00014 0.00047 0.00482 0.00614 1.59101 D19 -2.17365 -0.00065 -0.00702 -0.00960 -0.01674 -2.19039 D20 1.32479 -0.00060 0.01920 0.01754 0.03610 1.36089 D21 -0.38672 -0.00035 0.00597 0.01041 0.01651 -0.37022 D22 -1.82694 -0.00023 -0.01411 -0.01579 -0.02891 -1.85585 D23 1.67150 -0.00018 0.01212 0.01136 0.02393 1.69543 D24 -0.04002 0.00007 -0.00111 0.00423 0.00434 -0.03568 D25 -2.14352 -0.00098 -0.00544 -0.01051 -0.01671 -2.16022 D26 1.35493 -0.00093 0.02079 0.01663 0.03614 1.39106 D27 -0.35659 -0.00069 0.00756 0.00951 0.01654 -0.34005 D28 -1.57694 -0.00159 -0.01700 -0.03627 -0.05396 -1.63090 D29 -1.76479 -0.00297 -0.07383 -0.14828 -0.21257 -1.97736 D30 2.55700 -0.00149 -0.00728 -0.02429 -0.03280 2.52419 D31 2.36915 -0.00287 -0.06411 -0.13630 -0.19141 2.17774 D32 -1.98522 -0.00249 -0.01250 -0.03255 -0.04575 -2.03097 D33 -2.17307 -0.00387 -0.06934 -0.14456 -0.20436 -2.37743 D34 -2.42894 -0.00195 -0.01188 -0.02986 -0.04240 -2.47134 D35 -2.61679 -0.00333 -0.06871 -0.14187 -0.20100 -2.81779 D36 -0.87779 -0.00370 -0.01162 -0.04134 -0.04943 -0.92722 D37 -1.82635 -0.00088 -0.01433 -0.02817 -0.04311 -1.86946 D38 -1.19452 -0.00087 -0.00487 -0.01260 -0.01838 -1.21290 D39 2.48267 -0.00100 -0.00432 -0.01703 -0.02305 2.45962 D40 3.11450 -0.00099 0.00514 -0.00145 0.00168 3.11618 D41 1.74378 0.00000 -0.02209 -0.03029 -0.05051 1.69327 D42 2.37560 0.00001 -0.01263 -0.01472 -0.02578 2.34982 D43 -3.01013 0.00026 -0.01112 -0.01962 -0.03098 -3.04110 D44 -2.37830 0.00028 -0.00166 -0.00405 -0.00625 -2.38455 D45 2.64247 0.00163 0.00943 0.02129 0.03061 2.67308 D46 1.61384 0.00235 0.00644 0.02142 0.02784 1.64168 D47 2.04956 0.00094 -0.00345 0.00367 0.00011 2.04967 D48 -1.47076 -0.00016 0.00778 0.00647 0.01376 -1.45700 D49 -2.49940 0.00056 0.00479 0.00660 0.01099 -2.48840 D50 -2.06368 -0.00084 -0.00510 -0.01115 -0.01674 -2.08041 D51 3.13585 -0.00125 0.00158 -0.00205 -0.00007 3.13578 D52 2.10721 -0.00053 -0.00141 -0.00192 -0.00283 2.10438 D53 2.54294 -0.00193 -0.01130 -0.01967 -0.03056 2.51237 D54 -2.70788 -0.00030 -0.00395 -0.00407 -0.00715 -2.71503 D55 2.54667 0.00042 -0.00695 -0.00394 -0.00992 2.53676 D56 2.98239 -0.00099 -0.01684 -0.02169 -0.03764 2.94475 D57 -1.97813 0.00192 -0.00394 0.00820 0.00383 -1.97430 D58 -2.70911 -0.01072 -0.05606 -0.05130 -0.10199 -2.81110 D59 0.57696 -0.00849 -0.04438 -0.01904 -0.05783 0.51914 D60 -0.51165 -0.00278 -0.03892 -0.03741 -0.07819 -0.58984 D61 2.77442 -0.00055 -0.02724 -0.00515 -0.03402 2.74040 D62 -0.33025 -0.00181 0.00584 -0.00552 0.00012 -0.33013 D63 -0.26991 -0.00183 0.01063 -0.00512 0.00490 -0.26501 D64 -0.74174 -0.00161 0.00577 -0.00475 0.00091 -0.74083 D65 -2.25051 -0.00066 -0.00138 -0.00810 -0.00974 -2.26025 D66 1.29196 -0.00104 0.02721 0.02092 0.04740 1.33936 D67 0.03912 -0.00135 0.00325 -0.01280 -0.01017 0.02896 D68 0.09946 -0.00136 0.00804 -0.01240 -0.00539 0.09407 D69 -0.37237 -0.00114 0.00318 -0.01203 -0.00938 -0.38175 D70 -1.88114 -0.00019 -0.00397 -0.01537 -0.02003 -1.90117 D71 1.66134 -0.00057 0.02462 0.01364 0.03711 1.69845 D72 -1.19498 -0.00003 0.01050 0.02085 0.03262 -1.16237 D73 -1.13464 -0.00004 0.01530 0.02125 0.03739 -1.09725 D74 -1.60647 0.00018 0.01044 0.02162 0.03340 -1.57307 D75 -3.11525 0.00113 0.00329 0.01828 0.02276 -3.09249 D76 0.42723 0.00075 0.03188 0.04729 0.07989 0.50712 D77 1.80112 -0.00231 -0.00131 -0.01222 -0.01285 1.78827 D78 1.86146 -0.00232 0.00348 -0.01182 -0.00808 1.85338 D79 1.38964 -0.00211 -0.00137 -0.01145 -0.01207 1.37757 D80 -0.11914 -0.00115 -0.00853 -0.01479 -0.02272 -0.14185 D81 -2.85985 -0.00154 0.02007 0.01422 0.03442 -2.82543 Item Value Threshold Converged? Maximum Force 0.022664 0.000450 NO RMS Force 0.003189 0.000300 NO Maximum Displacement 0.207131 0.001800 NO RMS Displacement 0.028258 0.001200 NO Predicted change in Energy=-6.990763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051810 -0.440168 -1.131071 2 1 0 -1.463463 0.351054 -1.689449 3 1 0 -1.467592 -0.717321 -0.183104 4 6 0 -0.288567 -1.374218 -1.863471 5 6 0 0.401073 -2.368129 -1.223891 6 1 0 -0.004780 -1.144370 -2.872893 7 1 0 1.044494 -3.032188 -1.771569 8 1 0 0.042488 -2.739348 -0.283257 9 6 0 0.569292 0.828589 -0.354968 10 1 0 0.414474 1.640387 0.331632 11 1 0 0.889755 1.220122 -1.303625 12 6 0 1.342812 -0.192345 0.249010 13 6 0 2.042686 -1.191353 -0.351873 14 1 0 1.224588 -0.272822 1.320092 15 1 0 2.554886 -1.932184 0.235415 16 1 0 2.440405 -1.025909 -1.334483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.052273 0.000000 3 H 1.071601 1.846759 0.000000 4 C 1.411169 2.094571 2.155283 0.000000 5 C 2.415888 3.329744 2.701909 1.368402 0.000000 6 H 2.150841 2.400956 3.091465 1.073452 2.093205 7 H 3.394598 4.212234 3.767281 2.129404 1.074670 8 H 2.683748 3.714277 2.525662 2.114297 1.072930 9 C 2.200012 2.478098 2.562864 2.804257 3.316977 10 H 2.935677 3.045291 3.060379 3.794811 4.299772 11 H 2.560471 2.538065 3.250591 2.903872 3.622253 12 C 2.774933 3.453706 2.891487 2.919040 2.791120 13 C 3.278312 4.057241 3.546159 2.784440 2.200025 14 H 3.349357 4.083158 3.115287 3.692936 3.397108 15 H 4.135414 5.006536 4.222722 3.577970 2.637904 16 H 3.546835 4.154783 4.085749 2.801506 2.443903 6 7 8 9 10 6 H 0.000000 7 H 2.424406 0.000000 8 H 3.041777 1.817923 0.000000 9 C 3.249934 4.139828 3.607332 0.000000 10 H 4.266102 5.162687 4.438304 1.074432 0.000000 11 H 2.975503 4.280777 4.175694 1.075148 1.754018 12 C 3.531095 3.498062 2.908845 1.416132 2.056099 13 C 3.248055 2.529940 2.530175 2.500213 3.337215 14 H 4.455565 4.147879 3.170464 2.109110 2.300806 15 H 4.102940 2.742130 2.689364 3.451522 4.165799 16 H 2.891309 2.482894 3.129051 2.810637 3.740251 11 12 13 14 15 11 H 0.000000 12 C 2.147323 0.000000 13 C 2.837304 1.359743 0.000000 14 H 3.037249 1.080588 2.075680 0.000000 15 H 3.883083 2.120459 1.075214 2.387404 0.000000 16 H 2.729492 2.099284 1.072882 3.015314 1.816320 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 -0.905585 -1.339359 -0.303502 2 1 0 -0.993469 -2.236975 0.238568 3 1 0 -0.772949 -1.351147 -1.366798 4 6 0 -1.428456 -0.189956 0.326481 5 6 0 -1.253334 1.050083 -0.225026 6 1 0 -1.699953 -0.237232 1.363956 7 1 0 -1.582081 1.933602 0.290954 8 1 0 -1.147159 1.145409 -1.288426 9 6 0 1.216700 -1.116228 0.231447 10 1 0 1.993275 -1.767305 -0.125533 11 1 0 1.095918 -1.252813 1.291022 12 6 0 1.404254 0.197898 -0.261834 13 6 0 0.880898 1.361230 0.208970 14 1 0 1.894195 0.252225 -1.223435 15 1 0 1.072885 2.292061 -0.293803 16 1 0 0.652486 1.440168 1.254280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4977466 3.6559769 2.2996611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9036794507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597812334 A.U. after 13 cycles Convg = 0.3285D-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 0.038599178 0.000831911 -0.003022212 2 1 -0.019408052 0.010375191 -0.002418971 3 1 -0.003815357 0.002732289 -0.002329774 4 6 -0.004176262 0.007182173 0.014148550 5 6 0.000333078 -0.002212426 0.001989452 6 1 -0.002845500 0.003080272 -0.001248970 7 1 -0.002444368 -0.001049703 0.000098365 8 1 0.002587551 0.000016957 0.001003628 9 6 0.028587301 -0.022302798 -0.002931309 10 1 -0.026328422 0.000160257 0.001307012 11 1 -0.003177573 -0.006971424 -0.005708911 12 6 -0.005522937 0.009858372 0.016515038 13 6 0.000591454 0.001630051 -0.015739715 14 1 -0.002403335 -0.001013500 -0.001286655 15 1 -0.001211344 0.000780605 0.000177404 16 1 0.000634589 -0.003098226 -0.000552931 ------------------------------------------------------------------- Cartesian Forces: Max 0.038599178 RMS 0.010318826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016677399 RMS 0.002923437 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.74D-03 DEPred=-6.99D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 6.76D-01 DXNew= 4.0363D+00 2.0288D+00 Trust test= 1.11D+00 RLast= 6.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00880 0.01125 0.02145 0.02635 0.02960 Eigenvalues --- 0.03183 0.03293 0.03668 0.03985 0.04625 Eigenvalues --- 0.04990 0.05149 0.05346 0.05603 0.05842 Eigenvalues --- 0.06325 0.06619 0.07227 0.08707 0.09361 Eigenvalues --- 0.10211 0.10382 0.11539 0.12368 0.14218 Eigenvalues --- 0.15581 0.23837 0.26437 0.26831 0.28536 Eigenvalues --- 0.28751 0.29893 0.30195 0.32410 0.35499 Eigenvalues --- 0.36383 0.36436 0.45649 0.48135 0.49901 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-6.01780132D-03 EMin= 8.80076089D-03 Quartic linear search produced a step of 0.57285. Iteration 1 RMS(Cart)= 0.02214240 RMS(Int)= 0.00451780 Iteration 2 RMS(Cart)= 0.00177072 RMS(Int)= 0.00283235 Iteration 3 RMS(Cart)= 0.00002739 RMS(Int)= 0.00283214 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00283214 Iteration 1 RMS(Cart)= 0.00005591 RMS(Int)= 0.00011060 Iteration 2 RMS(Cart)= 0.00003757 RMS(Int)= 0.00012218 Iteration 3 RMS(Cart)= 0.00002525 RMS(Int)= 0.00014058 Iteration 4 RMS(Cart)= 0.00001698 RMS(Int)= 0.00015615 Iteration 5 RMS(Cart)= 0.00001142 RMS(Int)= 0.00016765 Iteration 6 RMS(Cart)= 0.00000769 RMS(Int)= 0.00017575 Iteration 7 RMS(Cart)= 0.00000518 RMS(Int)= 0.00018136 Iteration 8 RMS(Cart)= 0.00000349 RMS(Int)= 0.00018519 Iteration 9 RMS(Cart)= 0.00000236 RMS(Int)= 0.00018780 Iteration 10 RMS(Cart)= 0.00000160 RMS(Int)= 0.00018957 Iteration 11 RMS(Cart)= 0.00000108 RMS(Int)= 0.00019077 Iteration 12 RMS(Cart)= 0.00000074 RMS(Int)= 0.00019159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98851 0.01668 0.00682 0.01227 0.01909 2.00759 R2 2.02503 0.00168 0.00082 -0.00095 0.00098 2.02601 R3 2.66672 -0.00753 0.01180 -0.02657 -0.01465 2.65208 R4 4.15742 -0.00441 0.00000 0.00000 0.00000 4.15741 R5 4.83859 -0.00405 0.01676 -0.03673 -0.02205 4.81654 R6 5.24386 -0.00174 0.03509 0.02978 0.06441 5.30828 R7 4.84311 -0.00319 -0.00217 -0.00706 -0.00890 4.83421 R8 5.46412 -0.00174 0.06472 0.02783 0.09167 5.55579 R9 2.58590 -0.00001 0.00657 0.00256 0.00944 2.59534 R10 2.02853 0.00108 -0.00001 0.00326 0.00325 2.03178 R11 5.29928 -0.00658 0.01580 -0.01166 0.00416 5.30343 R12 5.48752 -0.00399 0.06908 -0.02962 0.03348 5.52100 R13 5.51619 0.00061 0.03787 0.03328 0.07328 5.58946 R14 5.26183 -0.00035 0.03477 0.00837 0.04291 5.30473 R15 5.29408 0.00144 0.08293 0.03872 0.12067 5.41475 R16 2.03083 -0.00077 0.00047 -0.00109 -0.00078 2.03005 R17 2.02754 -0.00073 0.00138 -0.00114 0.00061 2.02816 R18 4.15745 0.00012 -0.00001 0.00000 0.00000 4.15745 R19 4.98492 -0.00075 0.01008 -0.00622 0.00406 4.98898 R20 4.61831 0.00063 0.04215 0.02079 0.06241 4.68072 R21 4.78089 0.00059 0.00557 0.01536 0.02142 4.80232 R22 4.78134 -0.00038 0.01522 0.00072 0.01577 4.79711 R23 2.03038 0.00475 -0.00374 0.00368 -0.00006 2.03032 R24 2.03174 0.00328 0.00301 -0.00108 0.00337 2.03510 R25 2.67610 -0.00595 -0.01936 -0.01982 -0.03886 2.63724 R26 2.56954 0.00625 0.00380 0.01117 0.01790 2.58744 R27 2.04202 -0.00094 0.00069 -0.00145 -0.00076 2.04125 R28 2.03186 -0.00043 -0.00001 0.00007 -0.00004 2.03182 R29 2.02745 -0.00073 0.00301 -0.00152 0.00324 2.03069 A1 2.10843 -0.00702 -0.00303 -0.06039 -0.06160 2.04683 A2 2.01959 0.00716 0.01207 0.05452 0.06136 2.08095 A3 1.61263 0.00238 -0.04630 0.02346 -0.02207 1.59056 A4 1.34212 0.00335 -0.05677 0.03437 -0.02176 1.32036 A5 2.09184 -0.00140 0.00894 -0.00266 0.00705 2.09890 A6 2.11945 0.00105 -0.00530 -0.00033 -0.00712 2.11233 A7 0.82473 0.00052 -0.00331 -0.00143 -0.00598 0.81875 A8 2.10686 0.00143 0.00828 0.00900 0.01606 2.12292 A9 2.08209 -0.00188 -0.00753 -0.01455 -0.02245 2.05964 A10 1.69875 0.00088 -0.00206 0.00260 -0.00023 1.69853 A11 1.92470 0.00068 -0.01025 -0.00070 -0.01147 1.91323 A12 2.05082 0.00051 -0.00670 0.00402 -0.00207 2.04875 A13 1.73650 -0.00037 -0.01714 -0.01061 -0.02759 1.70891 A14 1.93296 0.00021 -0.01459 -0.00837 -0.02406 1.90890 A15 1.23891 0.00055 -0.01055 -0.00540 -0.01564 1.22327 A16 1.83048 0.00045 0.00662 0.00315 0.00979 1.84027 A17 1.45325 -0.00051 0.00985 0.00160 0.01126 1.46451 A18 2.03318 0.00098 -0.00209 0.00544 0.00387 2.03705 A19 1.84948 0.00012 -0.00141 0.00297 0.00202 1.85150 A20 1.46401 0.00034 0.00209 0.00530 0.00781 1.47182 A21 0.92762 -0.00023 -0.00694 -0.00771 -0.01447 0.91315 A22 1.05039 0.00037 -0.00858 -0.00523 -0.01345 1.03694 A23 0.75536 0.00029 -0.00636 -0.00107 -0.00821 0.74715 A24 1.04365 0.00003 -0.00284 -0.00568 -0.00979 1.03386 A25 0.99709 0.00032 -0.00176 -0.00338 -0.00652 0.99056 A26 0.75043 0.00147 -0.00766 0.00112 -0.00590 0.74453 A27 2.10872 -0.00148 -0.00254 -0.01000 -0.01305 2.09567 A28 2.08590 0.00123 -0.00549 0.00672 0.00075 2.08665 A29 2.15318 -0.00023 0.01328 0.00407 0.01703 2.17021 A30 2.01872 0.00018 -0.00186 -0.00192 -0.00434 2.01438 A31 1.46581 0.00106 0.00768 0.01221 0.02019 1.48599 A32 1.38646 -0.00037 0.00188 0.00333 0.00592 1.39238 A33 1.41523 -0.00055 0.00460 -0.00384 0.00079 1.41602 A34 2.10433 -0.00053 0.00401 -0.00346 0.00034 2.10466 A35 0.72718 -0.00043 -0.00327 -0.00299 -0.00617 0.72101 A36 2.15915 -0.01020 -0.06609 -0.04329 -0.11411 2.04504 A37 0.82183 -0.00061 0.00316 -0.00432 -0.00080 0.82103 A38 1.87379 -0.01024 -0.05506 -0.04110 -0.09671 1.77708 A39 2.11265 -0.00041 0.00681 -0.02101 -0.01741 2.09524 A40 2.67518 -0.01128 -0.06080 -0.04798 -0.11572 2.55946 A41 1.90885 0.00413 -0.03424 0.02031 -0.03522 1.87363 A42 1.92929 0.00078 0.05206 0.00532 0.07583 2.00512 A43 2.06695 0.00249 0.01841 0.01267 0.02540 2.09236 A44 1.73025 -0.00197 -0.00041 -0.01593 -0.01753 1.71271 A45 1.97349 0.00006 -0.00575 -0.00047 -0.00540 1.96809 A46 0.75996 -0.00130 -0.00319 -0.00991 -0.01261 0.74735 A47 1.87637 -0.00127 0.00344 -0.00970 -0.00722 1.86916 A48 1.59907 -0.00039 -0.00281 0.00075 -0.00121 1.59786 A49 2.24724 -0.00141 -0.01120 -0.01376 -0.02368 2.22357 A50 2.24253 -0.00390 0.00359 -0.02642 -0.02503 2.21750 A51 2.00058 0.00172 -0.00663 0.01542 0.00830 2.00888 A52 2.02597 0.00182 -0.00030 0.00712 0.00793 2.03390 A53 0.81926 -0.00050 -0.00337 -0.00405 -0.00751 0.81175 A54 0.81299 0.00024 -0.00458 0.00102 -0.00349 0.80950 A55 2.27852 -0.00033 0.00180 -0.00467 -0.00288 2.27564 A56 1.75593 -0.00106 0.00268 0.00452 0.00744 1.76337 A57 0.73496 -0.00026 -0.00178 -0.00218 -0.00406 0.73090 A58 2.18889 -0.00131 0.00180 0.00274 0.00468 2.19358 A59 1.56392 0.00042 0.01023 0.00188 0.01224 1.57617 A60 1.31245 -0.00038 0.01818 0.00570 0.02402 1.33648 A61 1.60142 -0.00104 0.00524 0.00256 0.00785 1.60927 A62 1.51099 -0.00076 0.00245 -0.00746 -0.00472 1.50627 A63 1.99570 0.00013 0.02006 0.00980 0.02930 2.02500 A64 2.10602 -0.00112 -0.00900 -0.01570 -0.02521 2.08081 A65 2.07400 0.00269 -0.00164 0.01998 0.01754 2.09154 A66 2.01518 -0.00103 -0.00158 -0.00875 -0.01095 2.00424 D1 3.02928 0.00289 -0.08447 0.01720 -0.06842 2.96086 D2 0.20769 0.00258 -0.06054 0.02205 -0.03902 0.16866 D3 2.17935 0.00259 -0.06656 0.02188 -0.04503 2.13431 D4 1.85556 0.00262 -0.06738 0.02207 -0.04525 1.81031 D5 -0.48391 -0.00212 -0.04056 -0.01953 -0.06112 -0.54503 D6 2.97768 -0.00243 -0.01664 -0.01468 -0.03172 2.94596 D7 -1.33385 -0.00241 -0.02265 -0.01486 -0.03773 -1.37158 D8 -1.65764 -0.00239 -0.02347 -0.01466 -0.03795 -1.69558 D9 1.19038 -0.00606 -0.03879 -0.05763 -0.10359 1.08679 D10 -1.79910 0.00304 -0.01878 0.01809 0.00198 -1.79712 D11 2.32795 0.00206 -0.01539 0.01971 0.00575 2.33370 D12 -1.97698 -0.00260 0.01863 -0.00767 0.01075 -1.96623 D13 -3.05631 -0.00004 0.00817 -0.00251 0.00721 -3.04911 D14 0.49497 0.00010 0.03844 0.01242 0.05200 0.54697 D15 -1.23614 0.00008 0.02722 0.00984 0.03861 -1.19753 D16 -0.22917 -0.00016 -0.01553 -0.01061 -0.02567 -0.25484 D17 -2.96107 -0.00002 0.01474 0.00432 0.01912 -2.94194 D18 1.59101 -0.00005 0.00352 0.00174 0.00574 1.59674 D19 -2.19039 -0.00066 -0.00959 -0.00925 -0.01932 -2.20972 D20 1.36089 -0.00052 0.02068 0.00568 0.02547 1.38636 D21 -0.37022 -0.00055 0.00946 0.00310 0.01208 -0.35813 D22 -1.85585 0.00012 -0.01656 -0.00963 -0.02529 -1.88115 D23 1.69543 0.00026 0.01371 0.00530 0.01950 1.71493 D24 -0.03568 0.00024 0.00248 0.00272 0.00611 -0.02957 D25 -2.16022 -0.00143 -0.00957 -0.01381 -0.02386 -2.18408 D26 1.39106 -0.00129 0.02070 0.00111 0.02093 1.41200 D27 -0.34005 -0.00131 0.00948 -0.00147 0.00754 -0.33250 D28 -1.63090 -0.00068 -0.03091 -0.01634 -0.04734 -1.67824 D29 -1.97736 -0.00114 -0.12177 -0.02453 -0.13884 -2.11620 D30 2.52419 -0.00125 -0.01879 -0.01745 -0.03709 2.48711 D31 2.17774 -0.00171 -0.10965 -0.02564 -0.12859 2.04915 D32 -2.03097 -0.00145 -0.02621 -0.01713 -0.04391 -2.07488 D33 -2.37743 -0.00192 -0.11707 -0.02531 -0.13542 -2.51285 D34 -2.47134 -0.00096 -0.02429 -0.01535 -0.04018 -2.51152 D35 -2.81779 -0.00142 -0.11514 -0.02354 -0.13169 -2.94948 D36 -0.92722 -0.00167 -0.02832 -0.01912 -0.04417 -0.97139 D37 -1.86946 -0.00002 -0.02470 -0.01155 -0.03659 -1.90604 D38 -1.21290 -0.00080 -0.01053 0.00221 -0.00904 -1.22194 D39 2.45962 -0.00065 -0.01321 -0.01300 -0.02731 2.43231 D40 3.11618 -0.00143 0.00096 0.00075 0.00024 3.11642 D41 1.69327 0.00202 -0.02894 -0.00364 -0.03071 1.66255 D42 2.34982 0.00124 -0.01477 0.01011 -0.00317 2.34666 D43 -3.04110 0.00078 -0.01775 -0.00976 -0.02764 -3.06874 D44 -2.38455 0.00000 -0.00358 0.00399 -0.00009 -2.38464 D45 2.67308 0.00156 0.01753 0.01299 0.03049 2.70358 D46 1.64168 0.00179 0.01595 0.01454 0.03057 1.67225 D47 2.04967 0.00076 0.00006 0.00537 0.00574 2.05542 D48 -1.45700 -0.00009 0.00788 -0.00081 0.00653 -1.45047 D49 -2.48840 0.00014 0.00630 0.00073 0.00660 -2.48180 D50 -2.08041 -0.00088 -0.00959 -0.00844 -0.01822 -2.09863 D51 3.13578 -0.00052 -0.00004 -0.00112 -0.00162 3.13416 D52 2.10438 -0.00030 -0.00162 0.00042 -0.00154 2.10284 D53 2.51237 -0.00132 -0.01751 -0.00875 -0.02637 2.48600 D54 -2.71503 0.00061 -0.00409 0.00205 -0.00142 -2.71645 D55 2.53676 0.00084 -0.00568 0.00359 -0.00135 2.53541 D56 2.94475 -0.00018 -0.02156 -0.00558 -0.02618 2.91857 D57 -1.97430 0.00121 0.00219 0.00864 0.01076 -1.96353 D58 -2.81110 -0.01048 -0.05843 -0.04548 -0.09718 -2.90828 D59 0.51914 -0.00838 -0.03313 -0.02115 -0.04786 0.47128 D60 -0.58984 -0.00158 -0.04479 0.00007 -0.04569 -0.63553 D61 2.74040 0.00052 -0.01949 0.02441 0.00363 2.74403 D62 -0.33013 -0.00219 0.00007 -0.01445 -0.01447 -0.34460 D63 -0.26501 -0.00231 0.00281 -0.01718 -0.01481 -0.27982 D64 -0.74083 -0.00202 0.00052 -0.01348 -0.01308 -0.75391 D65 -2.26025 -0.00052 -0.00558 -0.00633 -0.01202 -2.27227 D66 1.33936 -0.00161 0.02715 0.00670 0.03406 1.37342 D67 0.02896 -0.00214 -0.00582 -0.02067 -0.02673 0.00223 D68 0.09407 -0.00225 -0.00309 -0.02340 -0.02707 0.06700 D69 -0.38175 -0.00196 -0.00537 -0.01970 -0.02534 -0.40708 D70 -1.90117 -0.00046 -0.01147 -0.01255 -0.02428 -1.92545 D71 1.69845 -0.00155 0.02126 0.00048 0.02180 1.72025 D72 -1.16237 -0.00040 0.01868 0.00169 0.02101 -1.14136 D73 -1.09725 -0.00052 0.02142 -0.00103 0.02067 -1.07658 D74 -1.57307 -0.00023 0.01913 0.00266 0.02240 -1.55067 D75 -3.09249 0.00127 0.01304 0.00982 0.02345 -3.06904 D76 0.50712 0.00018 0.04577 0.02284 0.06953 0.57666 D77 1.78827 -0.00256 -0.00736 -0.02225 -0.02896 1.75931 D78 1.85338 -0.00267 -0.00463 -0.02498 -0.02930 1.82408 D79 1.37757 -0.00238 -0.00691 -0.02129 -0.02757 1.35000 D80 -0.14185 -0.00088 -0.01301 -0.01413 -0.02652 -0.16837 D81 -2.82543 -0.00197 0.01972 -0.00110 0.01956 -2.80586 Item Value Threshold Converged? Maximum Force 0.016677 0.000450 NO RMS Force 0.002882 0.000300 NO Maximum Displacement 0.177900 0.001800 NO RMS Displacement 0.022524 0.001200 NO Predicted change in Energy=-5.457977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.048102 -0.430363 -1.147528 2 1 0 -1.449389 0.405490 -1.666135 3 1 0 -1.490851 -0.682015 -0.204083 4 6 0 -0.307309 -1.386967 -1.858667 5 6 0 0.407228 -2.368148 -1.216065 6 1 0 -0.035889 -1.162365 -2.874479 7 1 0 1.033170 -3.034923 -1.779659 8 1 0 0.055535 -2.750138 -0.276771 9 6 0 0.590229 0.799028 -0.344714 10 1 0 0.320334 1.619105 0.294789 11 1 0 0.892799 1.215486 -1.290650 12 6 0 1.369448 -0.187027 0.262020 13 6 0 2.058696 -1.193081 -0.360504 14 1 0 1.241325 -0.279283 1.330604 15 1 0 2.567387 -1.928430 0.236605 16 1 0 2.486132 -1.026569 -1.332270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062372 0.000000 3 H 1.072121 1.822631 0.000000 4 C 1.403419 2.134084 2.152992 0.000000 5 C 2.424396 3.367886 2.733104 1.373396 0.000000 6 H 2.131376 2.432333 3.078745 1.075170 2.097762 7 H 3.393378 4.244105 3.793322 2.125767 1.074258 8 H 2.712488 3.762063 2.583355 2.119501 1.073256 9 C 2.200009 2.461923 2.558155 2.806457 3.289946 10 H 2.855384 2.906889 2.970592 3.750703 4.264788 11 H 2.548804 2.506577 3.234645 2.921586 3.617150 12 C 2.809019 3.466223 2.939996 2.957817 2.804976 13 C 3.294441 4.070228 3.589559 2.807145 2.200025 14 H 3.377194 4.085254 3.159469 3.714388 3.397734 15 H 4.151119 5.020168 4.268143 3.598225 2.640054 16 H 3.588928 4.201259 4.148242 2.865361 2.476929 6 7 8 9 10 6 H 0.000000 7 H 2.418262 0.000000 8 H 3.045894 1.815363 0.000000 9 C 3.261716 4.117577 3.589860 0.000000 10 H 4.231752 5.145041 4.414418 1.074400 0.000000 11 H 3.004189 4.280749 4.177935 1.076931 1.733275 12 C 3.572658 3.520234 2.930222 1.395570 2.088978 13 C 3.272354 2.541276 2.538521 2.474903 3.370416 14 H 4.482615 4.160603 3.177244 2.096038 2.350535 15 H 4.128286 2.764682 2.692241 3.418495 4.199718 16 H 2.959296 2.518877 3.161103 2.811142 3.786501 11 12 13 14 15 11 H 0.000000 12 C 2.145931 0.000000 13 C 2.832963 1.369213 0.000000 14 H 3.037561 1.080185 2.088772 0.000000 15 H 3.875688 2.113808 1.075195 2.382217 0.000000 16 H 2.750864 2.119805 1.074597 3.032966 1.811443 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 -1.004238 -1.283650 -0.280776 2 1 0 -1.103251 -2.197570 0.251747 3 1 0 -0.879107 -1.345480 -1.343773 4 6 0 -1.456769 -0.093776 0.309986 5 6 0 -1.169071 1.134656 -0.232602 6 1 0 -1.744632 -0.121870 1.345522 7 1 0 -1.454592 2.031839 0.284670 8 1 0 -1.059038 1.231155 -1.295832 9 6 0 1.133776 -1.169919 0.225187 10 1 0 1.767024 -1.957148 -0.140330 11 1 0 1.007677 -1.324408 1.283494 12 6 0 1.438916 0.102412 -0.260280 13 6 0 0.978113 1.300071 0.217230 14 1 0 1.917126 0.120833 -1.228668 15 1 0 1.242642 2.206776 -0.296534 16 1 0 0.781793 1.417117 1.267239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044284 3.6286697 2.2842609 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6024865279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.604125515 A.U. after 13 cycles Convg = 0.2670D-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 0.028478103 0.004069044 0.003593871 2 1 -0.012770434 0.001289184 -0.004862568 3 1 -0.000654697 0.000885930 -0.000409819 4 6 -0.000646464 0.014329377 0.007869515 5 6 0.001609582 -0.001166365 0.003917532 6 1 -0.001544275 0.001398134 -0.000630969 7 1 -0.001936293 -0.001377592 0.000175147 8 1 0.002753745 0.000779555 0.001396373 9 6 0.018239252 -0.001046451 -0.010155316 10 1 -0.020022817 -0.004988092 0.005063391 11 1 -0.001517635 -0.010786591 -0.006036452 12 6 -0.006234594 0.000618306 0.014104858 13 6 -0.001418969 0.000133988 -0.011814729 14 1 -0.001356913 -0.001815658 -0.001399199 15 1 -0.000720514 -0.000437541 -0.000623655 16 1 -0.002257075 -0.001885230 -0.000187980 ------------------------------------------------------------------- Cartesian Forces: Max 0.028478103 RMS 0.007607422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008860414 RMS 0.002124953 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.31D-03 DEPred=-5.46D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 4.0363D+00 1.5284D+00 Trust test= 1.16D+00 RLast= 5.09D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.01260 0.02111 0.02623 0.02934 Eigenvalues --- 0.03182 0.03290 0.03661 0.03798 0.04510 Eigenvalues --- 0.04934 0.05167 0.05291 0.05589 0.05956 Eigenvalues --- 0.06363 0.06645 0.07377 0.08738 0.09232 Eigenvalues --- 0.09902 0.10425 0.10815 0.12192 0.12549 Eigenvalues --- 0.14937 0.22442 0.26401 0.26841 0.28443 Eigenvalues --- 0.28942 0.29840 0.29995 0.32525 0.35693 Eigenvalues --- 0.36367 0.36449 0.42045 0.46014 0.49001 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.67035793D-03 EMin= 1.16135214D-02 Quartic linear search produced a step of 0.57332. Iteration 1 RMS(Cart)= 0.01933778 RMS(Int)= 0.00247241 Iteration 2 RMS(Cart)= 0.00121134 RMS(Int)= 0.00162147 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00162144 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00162144 Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00005759 Iteration 2 RMS(Cart)= 0.00001963 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00007317 Iteration 4 RMS(Cart)= 0.00000891 RMS(Int)= 0.00008130 Iteration 5 RMS(Cart)= 0.00000602 RMS(Int)= 0.00008734 Iteration 6 RMS(Cart)= 0.00000407 RMS(Int)= 0.00009162 Iteration 7 RMS(Cart)= 0.00000275 RMS(Int)= 0.00009459 Iteration 8 RMS(Cart)= 0.00000187 RMS(Int)= 0.00009664 Iteration 9 RMS(Cart)= 0.00000127 RMS(Int)= 0.00009804 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00009901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00759 0.00821 0.01094 0.00026 0.01120 2.01880 R2 2.02601 0.00150 0.00056 0.00007 0.00131 2.02733 R3 2.65208 -0.00759 -0.00840 -0.01094 -0.01929 2.63278 R4 4.15741 -0.00360 0.00000 0.00000 0.00000 4.15742 R5 4.81654 -0.00322 -0.01264 -0.04116 -0.05453 4.76201 R6 5.30828 -0.00158 0.03693 0.00113 0.03813 5.34641 R7 4.83421 -0.00226 -0.00510 -0.00819 -0.01346 4.82075 R8 5.55579 -0.00193 0.05256 -0.01709 0.03525 5.59103 R9 2.59534 0.00080 0.00541 0.00431 0.00983 2.60517 R10 2.03178 0.00050 0.00186 0.00131 0.00318 2.03495 R11 5.30343 -0.00507 0.00238 -0.00921 -0.00660 5.29684 R12 5.52100 -0.00545 0.01919 -0.06783 -0.05221 5.46879 R13 5.58946 -0.00020 0.04201 0.00547 0.04831 5.63777 R14 5.30473 -0.00062 0.02460 -0.00759 0.01681 5.32155 R15 5.41475 -0.00008 0.06918 -0.00037 0.06810 5.48285 R16 2.03005 -0.00016 -0.00045 0.00075 0.00027 2.03032 R17 2.02816 -0.00034 0.00035 0.00024 0.00079 2.02895 R18 4.15745 -0.00103 0.00000 0.00000 0.00000 4.15745 R19 4.98898 -0.00136 0.00233 -0.01017 -0.00775 4.98123 R20 4.68072 -0.00025 0.03578 0.01170 0.04695 4.72766 R21 4.80232 -0.00001 0.01228 0.02172 0.03435 4.83667 R22 4.79711 -0.00133 0.00904 -0.00506 0.00383 4.80094 R23 2.03032 0.00424 -0.00004 0.00248 0.00244 2.03277 R24 2.03510 0.00165 0.00193 -0.00196 0.00043 2.03554 R25 2.63724 0.00091 -0.02228 0.00999 -0.01182 2.62542 R26 2.58744 0.00430 0.01026 0.00611 0.01818 2.60562 R27 2.04125 -0.00107 -0.00044 -0.00236 -0.00280 2.03845 R28 2.03182 0.00042 -0.00002 0.00230 0.00224 2.03406 R29 2.03069 -0.00055 0.00186 -0.00100 0.00202 2.03272 A1 2.04683 -0.00175 -0.03531 -0.00953 -0.04350 2.00333 A2 2.08095 0.00064 0.03518 -0.00976 0.02330 2.10425 A3 1.59056 0.00257 -0.01265 0.04199 0.02914 1.61970 A4 1.32036 0.00294 -0.01248 0.04383 0.03194 1.35230 A5 2.09890 -0.00036 0.00404 0.00645 0.01076 2.10966 A6 2.11233 0.00095 -0.00408 0.00145 -0.00317 2.10916 A7 0.81875 0.00076 -0.00343 0.00400 -0.00049 0.81826 A8 2.12292 0.00071 0.00921 0.00092 0.00975 2.13267 A9 2.05964 -0.00102 -0.01287 0.00198 -0.01125 2.04839 A10 1.69853 0.00079 -0.00013 0.00050 -0.00001 1.69852 A11 1.91323 0.00051 -0.00658 -0.00136 -0.00819 1.90503 A12 2.04875 0.00052 -0.00119 0.00011 -0.00070 2.04805 A13 1.70891 0.00042 -0.01582 0.00295 -0.01283 1.69608 A14 1.90890 0.00016 -0.01379 0.00237 -0.01241 1.89649 A15 1.22327 0.00007 -0.00897 0.00087 -0.00788 1.21539 A16 1.84027 0.00019 0.00561 0.00308 0.00895 1.84922 A17 1.46451 -0.00054 0.00645 -0.00055 0.00595 1.47046 A18 2.03705 0.00120 0.00222 0.00963 0.01217 2.04921 A19 1.85150 0.00043 0.00116 0.00433 0.00578 1.85728 A20 1.47182 0.00052 0.00448 0.00405 0.00879 1.48061 A21 0.91315 0.00072 -0.00830 -0.00062 -0.00884 0.90431 A22 1.03694 0.00064 -0.00771 -0.00359 -0.01098 1.02596 A23 0.74715 0.00073 -0.00471 0.00553 0.00009 0.74724 A24 1.03386 0.00026 -0.00561 -0.00103 -0.00775 1.02611 A25 0.99056 -0.00008 -0.00374 -0.00611 -0.01092 0.97964 A26 0.74453 0.00096 -0.00338 0.00151 -0.00148 0.74305 A27 2.09567 -0.00124 -0.00748 -0.00672 -0.01455 2.08112 A28 2.08665 0.00081 0.00043 0.00497 0.00518 2.09183 A29 2.17021 0.00013 0.00976 -0.00293 0.00665 2.17686 A30 2.01438 0.00030 -0.00249 0.00014 -0.00264 2.01173 A31 1.48599 0.00081 0.01157 0.01034 0.02220 1.50819 A32 1.39238 0.00026 0.00339 0.01210 0.01602 1.40840 A33 1.41602 -0.00049 0.00045 -0.00338 -0.00295 1.41307 A34 2.10466 -0.00030 0.00019 -0.00436 -0.00431 2.10036 A35 0.72101 0.00011 -0.00354 0.00004 -0.00342 0.71759 A36 2.04504 -0.00762 -0.06542 -0.05412 -0.12130 1.92374 A37 0.82103 -0.00062 -0.00046 0.00099 0.00069 0.82172 A38 1.77708 -0.00778 -0.05544 -0.05358 -0.10880 1.66829 A39 2.09524 0.00021 -0.00998 -0.02022 -0.03054 2.06470 A40 2.55946 -0.00886 -0.06635 -0.05539 -0.12442 2.43504 A41 1.87363 0.00435 -0.02019 0.04770 0.01292 1.88655 A42 2.00512 0.00171 0.04347 0.01338 0.06483 2.06994 A43 2.09236 -0.00034 0.01456 -0.00040 0.01042 2.10278 A44 1.71271 -0.00170 -0.01005 -0.00728 -0.01791 1.69481 A45 1.96809 0.00028 -0.00310 -0.00288 -0.00562 1.96247 A46 0.74735 -0.00101 -0.00723 0.00031 -0.00664 0.74070 A47 1.86916 -0.00096 -0.00414 -0.00078 -0.00558 1.86358 A48 1.59786 -0.00017 -0.00069 -0.00466 -0.00473 1.59313 A49 2.22357 -0.00091 -0.01357 -0.00924 -0.02212 2.20145 A50 2.21750 -0.00320 -0.01435 -0.02130 -0.03644 2.18107 A51 2.00888 0.00169 0.00476 0.01914 0.02314 2.03203 A52 2.03390 0.00123 0.00455 0.00109 0.00596 2.03986 A53 0.81175 -0.00011 -0.00431 -0.00121 -0.00558 0.80617 A54 0.80950 0.00044 -0.00200 0.00325 0.00129 0.81079 A55 2.27564 -0.00015 -0.00165 -0.00437 -0.00598 2.26967 A56 1.76337 -0.00087 0.00427 0.00188 0.00610 1.76948 A57 0.73090 0.00008 -0.00233 -0.00112 -0.00350 0.72739 A58 2.19358 -0.00092 0.00269 -0.00021 0.00232 2.19590 A59 1.57617 0.00006 0.00702 -0.00540 0.00167 1.57784 A60 1.33648 0.00018 0.01377 0.00753 0.02134 1.35782 A61 1.60927 -0.00106 0.00450 -0.00141 0.00291 1.61218 A62 1.50627 -0.00064 -0.00271 -0.00631 -0.00887 1.49740 A63 2.02500 0.00051 0.01680 0.00745 0.02375 2.04875 A64 2.08081 -0.00076 -0.01445 -0.00323 -0.01789 2.06292 A65 2.09154 0.00122 0.01006 0.00452 0.01404 2.10558 A66 2.00424 -0.00002 -0.00628 -0.00190 -0.00839 1.99585 D1 2.96086 0.00374 -0.03923 0.05197 0.01223 2.97309 D2 0.16866 0.00296 -0.02237 0.04215 0.01964 0.18831 D3 2.13431 0.00361 -0.02582 0.04833 0.02244 2.15676 D4 1.81031 0.00347 -0.02594 0.04704 0.02124 1.83154 D5 -0.54503 -0.00120 -0.03504 0.01013 -0.02548 -0.57051 D6 2.94596 -0.00197 -0.01819 0.00031 -0.01807 2.92789 D7 -1.37158 -0.00133 -0.02163 0.00649 -0.01526 -1.38684 D8 -1.69558 -0.00147 -0.02176 0.00520 -0.01647 -1.71205 D9 1.08679 -0.00052 -0.05939 0.00302 -0.05971 1.02709 D10 -1.79712 0.00299 0.00113 0.02917 0.03194 -1.76518 D11 2.33370 0.00243 0.00330 0.03352 0.03789 2.37159 D12 -1.96623 -0.00115 0.00616 -0.00769 -0.00148 -1.96771 D13 -3.04911 -0.00058 0.00413 -0.01164 -0.00649 -3.05560 D14 0.54697 -0.00034 0.02981 -0.00769 0.02286 0.56983 D15 -1.19753 -0.00039 0.02214 -0.00487 0.01818 -1.17934 D16 -0.25484 -0.00010 -0.01472 -0.00152 -0.01591 -0.27075 D17 -2.94194 0.00014 0.01096 0.00243 0.01344 -2.92851 D18 1.59674 0.00009 0.00329 0.00525 0.00876 1.60551 D19 -2.20972 -0.00077 -0.01108 -0.00701 -0.01837 -2.22809 D20 1.38636 -0.00053 0.01460 -0.00306 0.01098 1.39734 D21 -0.35813 -0.00058 0.00693 -0.00024 0.00630 -0.35183 D22 -1.88115 0.00025 -0.01450 -0.00218 -0.01604 -1.89719 D23 1.71493 0.00049 0.01118 0.00177 0.01331 1.72824 D24 -0.02957 0.00045 0.00351 0.00459 0.00864 -0.02093 D25 -2.18408 -0.00140 -0.01368 -0.01286 -0.02669 -2.21078 D26 1.41200 -0.00116 0.01200 -0.00891 0.00266 1.41465 D27 -0.33250 -0.00121 0.00433 -0.00609 -0.00202 -0.33452 D28 -1.67824 0.00031 -0.02714 0.00134 -0.02599 -1.70422 D29 -2.11620 0.00014 -0.07960 0.00187 -0.07299 -2.18919 D30 2.48711 -0.00049 -0.02126 -0.00100 -0.02289 2.46422 D31 2.04915 -0.00067 -0.07373 -0.00048 -0.06990 1.97925 D32 -2.07488 0.00003 -0.02518 0.00214 -0.02365 -2.09853 D33 -2.51285 -0.00014 -0.07764 0.00267 -0.07066 -2.58350 D34 -2.51152 0.00032 -0.02304 0.00026 -0.02332 -2.53484 D35 -2.94948 0.00014 -0.07550 0.00079 -0.07033 -3.01981 D36 -0.97139 0.00134 -0.02532 0.00794 -0.01470 -0.98610 D37 -1.90604 0.00023 -0.02098 -0.00265 -0.02403 -1.93008 D38 -1.22194 -0.00041 -0.00518 0.00895 0.00317 -1.21877 D39 2.43231 -0.00016 -0.01566 -0.00127 -0.01767 2.41464 D40 3.11642 -0.00080 0.00014 0.01032 0.00953 3.12594 D41 1.66255 0.00226 -0.01761 0.00981 -0.00651 1.65605 D42 2.34666 0.00162 -0.00181 0.02140 0.02069 2.36735 D43 -3.06874 0.00032 -0.01585 -0.00879 -0.02484 -3.09358 D44 -2.38464 -0.00032 -0.00005 0.00280 0.00236 -2.38228 D45 2.70358 0.00068 0.01748 -0.00118 0.01637 2.71994 D46 1.67225 0.00074 0.01753 0.00155 0.01926 1.69151 D47 2.05542 0.00041 0.00329 0.00645 0.01010 2.06552 D48 -1.45047 0.00005 0.00374 0.00263 0.00598 -1.44450 D49 -2.48180 0.00010 0.00379 0.00537 0.00887 -2.47293 D50 -2.09863 -0.00023 -0.01045 0.01026 -0.00029 -2.09892 D51 3.13416 -0.00001 -0.00093 0.00203 0.00052 3.13468 D52 2.10284 0.00004 -0.00088 0.00476 0.00341 2.10625 D53 2.48600 -0.00029 -0.01512 0.00966 -0.00575 2.48025 D54 -2.71645 0.00091 -0.00082 0.00693 0.00644 -2.71001 D55 2.53541 0.00097 -0.00077 0.00966 0.00933 2.54474 D56 2.91857 0.00064 -0.01501 0.01456 0.00017 2.91875 D57 -1.96353 -0.00007 0.00617 -0.00136 0.00498 -1.95855 D58 -2.90828 -0.00813 -0.05572 -0.04771 -0.10116 -3.00944 D59 0.47128 -0.00697 -0.02744 -0.04311 -0.06828 0.40300 D60 -0.63553 0.00037 -0.02620 0.04297 0.01711 -0.61843 D61 2.74403 0.00153 0.00208 0.04758 0.04998 2.79401 D62 -0.34460 -0.00174 -0.00830 -0.00947 -0.01768 -0.36228 D63 -0.27982 -0.00191 -0.00849 -0.01281 -0.02141 -0.30123 D64 -0.75391 -0.00168 -0.00750 -0.00897 -0.01639 -0.77030 D65 -2.27227 -0.00035 -0.00689 -0.00092 -0.00771 -2.27998 D66 1.37342 -0.00131 0.01953 0.00096 0.02098 1.39440 D67 0.00223 -0.00172 -0.01532 -0.01174 -0.02720 -0.02497 D68 0.06700 -0.00190 -0.01552 -0.01509 -0.03092 0.03608 D69 -0.40708 -0.00167 -0.01453 -0.01124 -0.02590 -0.43298 D70 -1.92545 -0.00034 -0.01392 -0.00320 -0.01722 -1.94267 D71 1.72025 -0.00130 0.01250 -0.00131 0.01146 1.73171 D72 -1.14136 -0.00083 0.01204 -0.01468 -0.00258 -1.14394 D73 -1.07658 -0.00100 0.01185 -0.01803 -0.00631 -1.08289 D74 -1.55067 -0.00077 0.01284 -0.01418 -0.00129 -1.55196 D75 -3.06904 0.00056 0.01345 -0.00614 0.00739 -3.06164 D76 0.57666 -0.00040 0.03987 -0.00425 0.03608 0.61274 D77 1.75931 -0.00196 -0.01661 -0.01728 -0.03360 1.72571 D78 1.82408 -0.00213 -0.01680 -0.02063 -0.03732 1.78676 D79 1.35000 -0.00190 -0.01581 -0.01678 -0.03230 1.31769 D80 -0.16837 -0.00058 -0.01520 -0.00874 -0.02362 -0.19199 D81 -2.80586 -0.00153 0.01122 -0.00685 0.00506 -2.80080 Item Value Threshold Converged? Maximum Force 0.009003 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.170502 0.001800 NO RMS Displacement 0.019642 0.001200 NO Predicted change in Energy=-3.819336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035898 -0.415508 -1.152478 2 1 0 -1.461346 0.420274 -1.664071 3 1 0 -1.491211 -0.644184 -0.208373 4 6 0 -0.314416 -1.381299 -1.850865 5 6 0 0.410690 -2.362883 -1.209579 6 1 0 -0.054732 -1.162371 -2.872746 7 1 0 1.013643 -3.034967 -1.791888 8 1 0 0.068320 -2.752146 -0.269347 9 6 0 0.616668 0.786833 -0.337955 10 1 0 0.230108 1.596606 0.255303 11 1 0 0.906605 1.183254 -1.296631 12 6 0 1.389452 -0.184696 0.285846 13 6 0 2.070482 -1.191222 -0.365531 14 1 0 1.250009 -0.299286 1.349342 15 1 0 2.576058 -1.931457 0.230321 16 1 0 2.516311 -1.017151 -1.328855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068301 0.000000 3 H 1.072817 1.803612 0.000000 4 C 1.393209 2.143830 2.150805 0.000000 5 C 2.426550 3.384826 2.752011 1.378598 0.000000 6 H 2.116557 2.438078 3.070972 1.076850 2.103323 7 H 3.386890 4.252129 3.807579 2.121753 1.074399 8 H 2.731134 3.788058 2.622853 2.127653 1.073676 9 C 2.200010 2.492206 2.551030 2.802965 3.274579 10 H 2.762829 2.815808 2.863403 3.687868 4.225642 11 H 2.519948 2.514824 3.205207 2.893959 3.581703 12 C 2.829199 3.506453 2.958648 2.983380 2.817582 13 C 3.297061 4.093523 3.606883 2.816041 2.200027 14 H 3.390867 4.117022 3.171705 3.722835 3.392782 15 H 4.154089 5.041824 4.288612 3.604004 2.635955 16 H 3.607114 4.242678 4.177896 2.901399 2.501772 6 7 8 9 10 6 H 0.000000 7 H 2.411699 0.000000 8 H 3.052902 1.814319 0.000000 9 C 3.267314 4.108244 3.581866 0.000000 10 H 4.180644 5.124099 4.383272 1.075693 0.000000 11 H 2.985007 4.248544 4.152758 1.077159 1.742701 12 C 3.608076 3.547147 2.940310 1.389313 2.125570 13 C 3.286867 2.559453 2.540548 2.455002 3.397704 14 H 4.502588 4.172188 3.167501 2.104221 2.414855 15 H 4.140238 2.783559 2.685506 3.398712 4.236901 16 H 3.002491 2.558123 3.182047 2.800872 3.816806 11 12 13 14 15 11 H 0.000000 12 C 2.146779 0.000000 13 C 2.803514 1.378835 0.000000 14 H 3.052380 1.078703 2.099885 0.000000 15 H 3.849685 2.112413 1.076380 2.382142 0.000000 16 H 2.726531 2.137768 1.075667 3.048212 1.808467 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 1.075054 1.228024 -0.267984 2 1 0 1.242506 2.148118 0.248400 3 1 0 0.948317 1.324389 -1.328921 4 6 0 1.465859 0.016538 0.298236 5 6 0 1.096945 -1.198255 -0.239084 6 1 0 1.771179 0.028429 1.330827 7 1 0 1.357151 -2.102349 0.279800 8 1 0 0.975734 -1.298175 -1.301207 9 6 0 -1.067755 1.213528 0.230219 10 1 0 -1.544299 2.099053 -0.151707 11 1 0 -0.904801 1.350323 1.286157 12 6 0 -1.463116 -0.021801 -0.267619 13 6 0 -1.052596 -1.241426 0.227532 14 1 0 -1.922460 -0.021375 -1.243633 15 1 0 -1.367610 -2.131950 -0.288536 16 1 0 -0.882072 -1.376109 1.281022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143005 3.6109768 2.2798276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4376090037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.609157229 A.U. after 14 cycles Convg = 0.2851D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017597416 0.007007525 0.007483646 2 1 -0.007082888 -0.001578436 -0.005283254 3 1 0.001788828 -0.001025711 0.000653458 4 6 0.003420273 0.013242561 0.004230974 5 6 0.003891198 0.000922544 0.003819138 6 1 -0.001026800 0.000012971 0.000126208 7 1 -0.001132193 -0.001492381 0.000806011 8 1 0.002275706 0.001374072 0.001034611 9 6 0.008808123 0.004630150 -0.011136091 10 1 -0.011727523 -0.007273708 0.005675077 11 1 0.000510168 -0.009958790 -0.003649067 12 6 -0.007914923 -0.001946037 0.005402987 13 6 -0.003266592 -0.001455873 -0.006542971 14 1 -0.001436040 -0.001127469 -0.001188828 15 1 -0.000680094 -0.000683357 -0.001667747 16 1 -0.004024659 -0.000648062 0.000235848 ------------------------------------------------------------------- Cartesian Forces: Max 0.017597416 RMS 0.005559774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005085398 RMS 0.001454401 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.03D-03 DEPred=-3.82D-03 R= 1.32D+00 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.0363D+00 1.1423D+00 Trust test= 1.32D+00 RLast= 3.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01302 0.01699 0.02108 0.02635 0.02755 Eigenvalues --- 0.03039 0.03306 0.03364 0.03765 0.04240 Eigenvalues --- 0.04825 0.05177 0.05187 0.05510 0.05898 Eigenvalues --- 0.06091 0.06494 0.06663 0.07769 0.08972 Eigenvalues --- 0.09759 0.10255 0.11116 0.12029 0.12311 Eigenvalues --- 0.14871 0.21860 0.26459 0.26837 0.28175 Eigenvalues --- 0.28522 0.29685 0.29772 0.32591 0.35686 Eigenvalues --- 0.36374 0.36456 0.40852 0.45912 0.48881 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-3.43785540D-03 EMin= 1.30248644D-02 Quartic linear search produced a step of 0.86212. Iteration 1 RMS(Cart)= 0.02150940 RMS(Int)= 0.00141335 Iteration 2 RMS(Cart)= 0.00092084 RMS(Int)= 0.00097860 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00097860 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00003372 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00003720 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00004280 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00004761 Iteration 5 RMS(Cart)= 0.00000356 RMS(Int)= 0.00005122 Iteration 6 RMS(Cart)= 0.00000243 RMS(Int)= 0.00005382 Iteration 7 RMS(Cart)= 0.00000166 RMS(Int)= 0.00005565 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00005693 Iteration 9 RMS(Cart)= 0.00000079 RMS(Int)= 0.00005782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00412 0.00966 0.00298 0.01263 2.03143 R2 2.02733 0.00087 0.00113 -0.00205 -0.00043 2.02690 R3 2.63278 -0.00397 -0.01663 -0.00570 -0.02194 2.61084 R4 4.15742 -0.00318 0.00000 0.00000 0.00000 4.15741 R5 4.76201 -0.00207 -0.04701 -0.01791 -0.06500 4.69701 R6 5.34641 -0.00219 0.03288 -0.02592 0.00681 5.35322 R7 4.82075 -0.00167 -0.01161 -0.00172 -0.01346 4.80729 R8 5.59103 -0.00229 0.03039 -0.06031 -0.03014 5.56089 R9 2.60517 0.00099 0.00847 0.00162 0.01033 2.61550 R10 2.03495 -0.00036 0.00274 -0.00189 0.00085 2.03580 R11 5.29684 -0.00419 -0.00569 -0.02600 -0.03122 5.26562 R12 5.46879 -0.00490 -0.04501 -0.07710 -0.12392 5.34487 R13 5.63777 -0.00172 0.04165 -0.03062 0.01031 5.64808 R14 5.32155 -0.00112 0.01449 -0.02528 -0.01106 5.31048 R15 5.48285 -0.00127 0.05871 -0.04823 0.01018 5.49303 R16 2.03032 0.00030 0.00023 0.00025 0.00068 2.03100 R17 2.02895 -0.00021 0.00068 -0.00197 -0.00121 2.02774 R18 4.15745 -0.00174 0.00000 0.00000 0.00000 4.15745 R19 4.98123 -0.00185 -0.00668 -0.01642 -0.02306 4.95818 R20 4.72766 -0.00104 0.04047 -0.01141 0.02877 4.75643 R21 4.83667 -0.00058 0.02961 0.01624 0.04587 4.88254 R22 4.80094 -0.00185 0.00330 -0.01564 -0.01225 4.78869 R23 2.03277 0.00187 0.00211 -0.00172 0.00039 2.03315 R24 2.03554 0.00028 0.00037 -0.00748 -0.00675 2.02878 R25 2.62542 0.00027 -0.01019 -0.00756 -0.01655 2.60887 R26 2.60562 0.00179 0.01568 -0.00001 0.01624 2.62186 R27 2.03845 -0.00087 -0.00241 -0.00289 -0.00530 2.03315 R28 2.03406 0.00026 0.00193 -0.00137 0.00060 2.03467 R29 2.03272 -0.00063 0.00174 -0.00440 -0.00226 2.03046 A1 2.00333 0.00119 -0.03750 0.00830 -0.02898 1.97435 A2 2.10425 -0.00171 0.02009 -0.00849 0.01033 2.11459 A3 1.61970 0.00240 0.02512 0.04211 0.06659 1.68629 A4 1.35230 0.00251 0.02754 0.05263 0.08103 1.43333 A5 2.10966 -0.00073 0.00928 -0.01067 -0.00178 2.10788 A6 2.10916 0.00098 -0.00274 0.00559 0.00231 2.11146 A7 0.81826 0.00008 -0.00043 -0.00127 -0.00239 0.81587 A8 2.13267 0.00028 0.00841 0.00065 0.00922 2.14189 A9 2.04839 -0.00048 -0.00970 0.00533 -0.00480 2.04359 A10 1.69852 0.00045 -0.00001 0.00336 0.00329 1.70181 A11 1.90503 0.00012 -0.00706 0.00343 -0.00371 1.90133 A12 2.04805 0.00038 -0.00060 0.00193 0.00131 2.04937 A13 1.69608 0.00018 -0.01106 0.00970 -0.00145 1.69463 A14 1.89649 -0.00045 -0.01070 0.00457 -0.00753 1.88896 A15 1.21539 -0.00009 -0.00679 0.00824 0.00151 1.21690 A16 1.84922 0.00029 0.00772 0.00197 0.00993 1.85914 A17 1.47046 -0.00015 0.00513 -0.00148 0.00423 1.47469 A18 2.04921 0.00096 0.01049 0.01147 0.02203 2.07125 A19 1.85728 0.00052 0.00498 0.00710 0.01209 1.86936 A20 1.48061 0.00054 0.00758 0.00474 0.01243 1.49304 A21 0.90431 0.00047 -0.00762 -0.00027 -0.00796 0.89635 A22 1.02596 0.00019 -0.00947 -0.00433 -0.01365 1.01231 A23 0.74724 0.00018 0.00008 0.00262 0.00198 0.74922 A24 1.02611 -0.00026 -0.00669 -0.00495 -0.01301 1.01310 A25 0.97964 -0.00077 -0.00942 -0.01247 -0.02304 0.95660 A26 0.74305 0.00041 -0.00128 0.00354 0.00247 0.74552 A27 2.08112 -0.00030 -0.01255 0.00522 -0.00742 2.07370 A28 2.09183 0.00010 0.00447 0.00166 0.00608 2.09791 A29 2.17686 0.00013 0.00573 -0.01051 -0.00500 2.17186 A30 2.01173 0.00008 -0.00228 -0.00100 -0.00346 2.00827 A31 1.50819 0.00033 0.01914 0.00128 0.02057 1.52876 A32 1.40840 0.00068 0.01381 0.01465 0.02868 1.43707 A33 1.41307 -0.00017 -0.00254 -0.00372 -0.00619 1.40688 A34 2.10036 -0.00007 -0.00371 -0.00623 -0.00999 2.09037 A35 0.71759 0.00026 -0.00295 0.00180 -0.00123 0.71636 A36 1.92374 -0.00462 -0.10457 -0.01585 -0.12020 1.80354 A37 0.82172 -0.00024 0.00059 -0.00119 -0.00059 0.82112 A38 1.66829 -0.00469 -0.09380 -0.02074 -0.11369 1.55459 A39 2.06470 0.00099 -0.02633 -0.00283 -0.02903 2.03567 A40 2.43504 -0.00509 -0.10727 -0.01344 -0.12080 2.31424 A41 1.88655 0.00377 0.01114 0.07202 0.07279 1.95934 A42 2.06994 0.00050 0.05589 -0.03516 0.01862 2.08857 A43 2.10278 -0.00160 0.00899 -0.00972 -0.00353 2.09926 A44 1.69481 -0.00048 -0.01544 0.00230 -0.01302 1.68179 A45 1.96247 -0.00013 -0.00484 -0.00619 -0.01102 1.95145 A46 0.74070 -0.00043 -0.00573 0.00263 -0.00298 0.73772 A47 1.86358 -0.00027 -0.00481 0.00141 -0.00351 1.86007 A48 1.59313 -0.00045 -0.00408 -0.00919 -0.01296 1.58017 A49 2.20145 -0.00058 -0.01907 -0.00234 -0.02115 2.18030 A50 2.18107 -0.00156 -0.03141 -0.01405 -0.04532 2.13575 A51 2.03203 0.00081 0.01995 0.01099 0.03024 2.06226 A52 2.03986 0.00062 0.00514 0.00653 0.01152 2.05138 A53 0.80617 0.00032 -0.00481 0.00333 -0.00147 0.80470 A54 0.81079 0.00042 0.00111 0.00408 0.00527 0.81606 A55 2.26967 0.00011 -0.00515 -0.00414 -0.00917 2.26050 A56 1.76948 -0.00064 0.00526 -0.00286 0.00193 1.77140 A57 0.72739 0.00022 -0.00302 -0.00068 -0.00379 0.72360 A58 2.19590 -0.00052 0.00200 -0.00420 -0.00287 2.19303 A59 1.57784 -0.00029 0.00144 -0.01447 -0.01293 1.56491 A60 1.35782 0.00056 0.01840 0.00226 0.02068 1.37850 A61 1.61218 -0.00088 0.00251 -0.00690 -0.00481 1.60737 A62 1.49740 -0.00025 -0.00765 -0.00422 -0.01177 1.48564 A63 2.04875 0.00066 0.02048 -0.00203 0.01826 2.06701 A64 2.06292 -0.00008 -0.01543 0.01115 -0.00425 2.05866 A65 2.10558 -0.00007 0.01210 -0.00533 0.00663 2.11221 A66 1.99585 0.00039 -0.00723 0.00264 -0.00474 1.99110 D1 2.97309 0.00263 0.01054 0.06382 0.07409 3.04718 D2 0.18831 0.00197 0.01693 0.03821 0.05517 0.24348 D3 2.15676 0.00269 0.01935 0.05057 0.06974 2.22650 D4 1.83154 0.00249 0.01831 0.04777 0.06608 1.89762 D5 -0.57051 -0.00075 -0.02197 0.03401 0.01171 -0.55880 D6 2.92789 -0.00141 -0.01558 0.00840 -0.00721 2.92068 D7 -1.38684 -0.00069 -0.01316 0.02076 0.00736 -1.37948 D8 -1.71205 -0.00090 -0.01420 0.01796 0.00370 -1.70835 D9 1.02709 0.00206 -0.05147 0.03293 -0.01979 1.00729 D10 -1.76518 0.00229 0.02754 0.03347 0.06208 -1.70310 D11 2.37159 0.00190 0.03266 0.02716 0.06057 2.43216 D12 -1.96771 -0.00124 -0.00128 -0.03032 -0.03139 -1.99910 D13 -3.05560 -0.00061 -0.00560 -0.01786 -0.02300 -3.07860 D14 0.56983 -0.00036 0.01971 -0.03110 -0.01113 0.55871 D15 -1.17934 -0.00030 0.01568 -0.01975 -0.00375 -1.18309 D16 -0.27075 -0.00012 -0.01372 0.00840 -0.00519 -0.27594 D17 -2.92851 0.00013 0.01159 -0.00483 0.00668 -2.92183 D18 1.60551 0.00020 0.00755 0.00651 0.01405 1.61956 D19 -2.22809 -0.00070 -0.01584 -0.00051 -0.01647 -2.24456 D20 1.39734 -0.00045 0.00947 -0.01374 -0.00460 1.39274 D21 -0.35183 -0.00038 0.00543 -0.00239 0.00277 -0.34906 D22 -1.89719 0.00016 -0.01383 0.00699 -0.00663 -1.90382 D23 1.72824 0.00041 0.01148 -0.00624 0.00524 1.73349 D24 -0.02093 0.00047 0.00744 0.00510 0.01262 -0.00831 D25 -2.21078 -0.00110 -0.02301 -0.00771 -0.03073 -2.24151 D26 1.41465 -0.00085 0.00229 -0.02094 -0.01886 1.39580 D27 -0.33452 -0.00078 -0.00174 -0.00960 -0.01148 -0.34600 D28 -1.70422 0.00044 -0.02240 0.01704 -0.00558 -1.70980 D29 -2.18919 0.00107 -0.06293 0.05857 -0.00268 -2.19187 D30 2.46422 -0.00015 -0.01973 0.01033 -0.00962 2.45460 D31 1.97925 0.00048 -0.06026 0.05186 -0.00672 1.97253 D32 -2.09853 0.00039 -0.02039 0.01792 -0.00294 -2.10147 D33 -2.58350 0.00102 -0.06091 0.05945 -0.00004 -2.58354 D34 -2.53484 0.00041 -0.02010 0.01283 -0.00766 -2.54249 D35 -3.01981 0.00104 -0.06063 0.05436 -0.00476 -3.02457 D36 -0.98610 0.00205 -0.01267 0.02263 0.01205 -0.97405 D37 -1.93008 0.00037 -0.02072 0.01268 -0.00832 -1.93839 D38 -1.21877 -0.00043 0.00273 -0.00098 0.00137 -1.21740 D39 2.41464 0.00016 -0.01523 0.00934 -0.00624 2.40840 D40 3.12594 -0.00064 0.00822 -0.00431 0.00345 3.12940 D41 1.65605 0.00220 -0.00561 0.03219 0.02745 1.68350 D42 2.36735 0.00139 0.01784 0.01853 0.03714 2.40449 D43 -3.09358 0.00019 -0.02142 0.00323 -0.01833 -3.11192 D44 -2.38228 -0.00061 0.00203 -0.01043 -0.00864 -2.39092 D45 2.71994 0.00008 0.01411 -0.01228 0.00198 2.72192 D46 1.69151 0.00014 0.01661 -0.00727 0.00972 1.70124 D47 2.06552 0.00038 0.00871 0.01090 0.01991 2.08543 D48 -1.44450 -0.00009 0.00515 -0.00268 0.00220 -1.44230 D49 -2.47293 -0.00002 0.00765 0.00233 0.00995 -2.46298 D50 -2.09892 0.00022 -0.00025 0.02050 0.02013 -2.07879 D51 3.13468 -0.00016 0.00044 0.00019 0.00013 3.13481 D52 2.10625 -0.00009 0.00294 0.00520 0.00787 2.11412 D53 2.48025 0.00015 -0.00496 0.02337 0.01806 2.49831 D54 -2.71001 0.00061 0.00555 0.00685 0.01243 -2.69758 D55 2.54474 0.00068 0.00805 0.01186 0.02018 2.56492 D56 2.91875 0.00092 0.00015 0.03003 0.03036 2.94911 D57 -1.95855 -0.00062 0.00430 -0.00645 -0.00182 -1.96037 D58 -3.00944 -0.00488 -0.08721 -0.01754 -0.10668 -3.11612 D59 0.40300 -0.00444 -0.05887 -0.03413 -0.09415 0.30885 D60 -0.61843 0.00050 0.01475 0.05032 0.06566 -0.55277 D61 2.79401 0.00095 0.04309 0.03374 0.07818 2.87220 D62 -0.36228 -0.00100 -0.01525 -0.00537 -0.02061 -0.38289 D63 -0.30123 -0.00125 -0.01846 -0.01121 -0.02960 -0.33083 D64 -0.77030 -0.00101 -0.01413 -0.00513 -0.01917 -0.78947 D65 -2.27998 -0.00026 -0.00665 0.00325 -0.00327 -2.28325 D66 1.39440 -0.00087 0.01808 -0.01517 0.00312 1.39752 D67 -0.02497 -0.00077 -0.02345 -0.00096 -0.02459 -0.04956 D68 0.03608 -0.00103 -0.02666 -0.00680 -0.03358 0.00250 D69 -0.43298 -0.00079 -0.02233 -0.00071 -0.02316 -0.45614 D70 -1.94267 -0.00003 -0.01485 0.00766 -0.00725 -1.94992 D71 1.73171 -0.00065 0.00988 -0.01076 -0.00086 1.73085 D72 -1.14394 -0.00078 -0.00223 -0.02574 -0.02774 -1.17169 D73 -1.08289 -0.00104 -0.00544 -0.03158 -0.03673 -1.11962 D74 -1.55196 -0.00080 -0.00111 -0.02549 -0.02631 -1.57827 D75 -3.06164 -0.00005 0.00637 -0.01712 -0.01040 -3.07205 D76 0.61274 -0.00066 0.03110 -0.03554 -0.00402 0.60872 D77 1.72571 -0.00121 -0.02896 -0.00848 -0.03750 1.68820 D78 1.78676 -0.00146 -0.03217 -0.01432 -0.04650 1.74027 D79 1.31769 -0.00122 -0.02785 -0.00824 -0.03607 1.28162 D80 -0.19199 -0.00047 -0.02036 0.00014 -0.02016 -0.21216 D81 -2.80080 -0.00108 0.00437 -0.01828 -0.01378 -2.81458 Item Value Threshold Converged? Maximum Force 0.005247 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.131479 0.001800 NO RMS Displacement 0.021583 0.001200 NO Predicted change in Energy=-3.377831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019895 -0.395277 -1.152830 2 1 0 -1.502132 0.414656 -1.669601 3 1 0 -1.468840 -0.616298 -0.204125 4 6 0 -0.310009 -1.360376 -1.840911 5 6 0 0.413193 -2.353699 -1.203794 6 1 0 -0.064616 -1.149540 -2.868481 7 1 0 0.990160 -3.037414 -1.799399 8 1 0 0.082241 -2.741053 -0.259427 9 6 0 0.652062 0.781748 -0.340913 10 1 0 0.160533 1.551366 0.227986 11 1 0 0.942999 1.120635 -1.317181 12 6 0 1.395420 -0.181215 0.311816 13 6 0 2.076294 -1.181075 -0.367629 14 1 0 1.236239 -0.316624 1.367221 15 1 0 2.580301 -1.933717 0.214426 16 1 0 2.526792 -0.992321 -1.324662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074986 0.000000 3 H 1.072587 1.792092 0.000000 4 C 1.381597 2.145050 2.139067 0.000000 5 C 2.427294 3.398416 2.749536 1.384063 0.000000 6 H 2.103551 2.439359 3.058592 1.077298 2.109380 7 H 3.382198 4.259713 3.801761 2.122409 1.074757 8 H 2.741448 3.802279 2.631253 2.135701 1.073033 9 C 2.200009 2.557483 2.543908 2.786445 3.260775 10 H 2.662609 2.767201 2.745969 3.602775 4.166937 11 H 2.485549 2.569294 3.173767 2.828381 3.516326 12 C 2.832800 3.560460 2.942699 2.988836 2.825160 13 C 3.289439 4.128755 3.593561 2.810187 2.200028 14 H 3.383339 4.154002 3.142671 3.711120 3.381893 15 H 4.146999 5.072541 4.278589 3.592635 2.623755 16 H 3.600691 4.281447 4.166781 2.906788 2.516994 6 7 8 9 10 6 H 0.000000 7 H 2.412376 0.000000 8 H 3.059680 1.812087 0.000000 9 C 3.260690 4.102133 3.569518 0.000000 10 H 4.115056 5.084828 4.320713 1.075899 0.000000 11 H 2.928398 4.186183 4.095409 1.073586 1.784747 12 C 3.630929 3.574819 2.933176 1.380556 2.129275 13 C 3.292226 2.583727 2.534065 2.425247 3.389857 14 H 4.508563 4.182193 3.139355 2.113151 2.438112 15 H 4.137008 2.793239 2.667701 3.376427 4.242790 16 H 3.020511 2.601734 3.188827 2.762190 3.805291 11 12 13 14 15 11 H 0.000000 12 C 2.133806 0.000000 13 C 2.735667 1.387427 0.000000 14 H 3.059038 1.075897 2.112504 0.000000 15 H 3.788884 2.117709 1.076700 2.398006 0.000000 16 H 2.640651 2.148477 1.074471 3.060772 1.804960 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 1.125890 1.178175 -0.259670 2 1 0 1.395242 2.099008 0.225212 3 1 0 0.990397 1.283613 -1.318428 4 6 0 1.458086 -0.044075 0.292200 5 6 0 1.034951 -1.247371 -0.245075 6 1 0 1.783633 -0.046445 1.319130 7 1 0 1.281125 -2.158958 0.268257 8 1 0 0.894307 -1.345847 -1.304284 9 6 0 -1.013922 1.241016 0.247574 10 1 0 -1.341820 2.174532 -0.175025 11 1 0 -0.805929 1.320753 1.297796 12 6 0 -1.473356 0.052055 -0.282734 13 6 0 -1.110683 -1.182276 0.236737 14 1 0 -1.907741 0.069313 -1.266892 15 1 0 -1.457825 -2.065569 -0.271759 16 1 0 -0.957188 -1.315556 1.291802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5453158 3.6109806 2.2926076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7835552718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613219854 A.U. after 12 cycles Convg = 0.9921D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005484997 0.007961416 0.008374577 2 1 0.000099472 -0.002629387 -0.003446323 3 1 0.003005931 -0.001711925 0.002069397 4 6 0.005573400 0.006996302 0.000341503 5 6 0.007502263 0.005299393 0.003659384 6 1 -0.000533633 -0.001086390 0.000097848 7 1 -0.000337713 -0.000983693 0.001119779 8 1 0.000779371 0.001288664 0.000841059 9 6 -0.002554403 0.004139046 -0.005464541 10 1 -0.004059095 -0.003570006 0.001370773 11 1 0.001053487 -0.003527850 -0.001173575 12 6 -0.004324164 -0.006411782 -0.004469235 13 6 -0.005832673 -0.005342708 -0.000909516 14 1 -0.001655048 -0.000465659 -0.000246417 15 1 -0.000309799 -0.000656279 -0.001908885 16 1 -0.003892393 0.000700857 -0.000255828 ------------------------------------------------------------------- Cartesian Forces: Max 0.008374577 RMS 0.003676913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003256273 RMS 0.000963100 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 Update second derivatives using D2CorX and points 9 10 DE= -4.06D-03 DEPred=-3.38D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 4.0363D+00 1.2557D+00 Trust test= 1.20D+00 RLast= 4.19D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01368 0.01755 0.02126 0.02366 0.02734 Eigenvalues --- 0.03104 0.03318 0.03433 0.03821 0.04104 Eigenvalues --- 0.04768 0.05143 0.05208 0.05380 0.05590 Eigenvalues --- 0.05970 0.06538 0.06753 0.07781 0.09044 Eigenvalues --- 0.09815 0.10202 0.11071 0.12116 0.12300 Eigenvalues --- 0.14711 0.22342 0.26555 0.26827 0.27955 Eigenvalues --- 0.28353 0.29526 0.29790 0.32606 0.35690 Eigenvalues --- 0.36380 0.36454 0.41099 0.45939 0.48808 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.46276942D-03 EMin= 1.36840124D-02 Quartic linear search produced a step of 0.41661. Iteration 1 RMS(Cart)= 0.01396785 RMS(Int)= 0.00065918 Iteration 2 RMS(Cart)= 0.00037430 RMS(Int)= 0.00050845 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00050845 Iteration 1 RMS(Cart)= 0.00000919 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00002421 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00002698 Iteration 5 RMS(Cart)= 0.00000203 RMS(Int)= 0.00002911 Iteration 6 RMS(Cart)= 0.00000141 RMS(Int)= 0.00003067 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 -0.00037 0.00526 -0.00819 -0.00292 2.02851 R2 2.02690 0.00066 -0.00018 0.00148 0.00148 2.02837 R3 2.61084 0.00053 -0.00914 0.00551 -0.00322 2.60762 R4 4.15741 -0.00326 0.00000 0.00000 0.00000 4.15742 R5 4.69701 -0.00077 -0.02708 0.00422 -0.02286 4.67415 R6 5.35322 -0.00243 0.00284 -0.04007 -0.03766 5.31556 R7 4.80729 -0.00128 -0.00561 -0.00702 -0.01246 4.79483 R8 5.56089 -0.00196 -0.01256 -0.06462 -0.07753 5.48336 R9 2.61550 0.00061 0.00430 -0.00256 0.00199 2.61749 R10 2.03580 -0.00043 0.00035 -0.00113 -0.00078 2.03502 R11 5.26562 -0.00232 -0.01301 0.00312 -0.00978 5.25583 R12 5.34487 -0.00167 -0.05163 -0.01214 -0.06430 5.28056 R13 5.64808 -0.00319 0.00430 -0.03582 -0.03221 5.61587 R14 5.31048 -0.00131 -0.00461 -0.01360 -0.01828 5.29220 R15 5.49303 -0.00157 0.00424 -0.03742 -0.03324 5.45979 R16 2.03100 0.00074 0.00028 0.00036 0.00079 2.03179 R17 2.02774 0.00042 -0.00051 0.00141 0.00093 2.02867 R18 4.15745 -0.00275 0.00000 0.00000 0.00001 4.15746 R19 4.95818 -0.00201 -0.00960 -0.00568 -0.01520 4.94298 R20 4.75643 -0.00160 0.01198 -0.00760 0.00436 4.76079 R21 4.88254 -0.00170 0.01911 0.00456 0.02357 4.90610 R22 4.78869 -0.00219 -0.00510 -0.00757 -0.01264 4.77605 R23 2.03315 0.00003 0.00016 -0.00345 -0.00329 2.02987 R24 2.02878 0.00011 -0.00281 0.00001 -0.00243 2.02635 R25 2.60887 0.00298 -0.00689 0.01213 0.00611 2.61498 R26 2.62186 -0.00106 0.00676 -0.00730 -0.00067 2.62119 R27 2.03315 0.00006 -0.00221 0.00156 -0.00065 2.03250 R28 2.03467 0.00027 0.00025 -0.00117 -0.00090 2.03376 R29 2.03046 0.00009 -0.00094 0.00090 -0.00005 2.03041 A1 1.97435 0.00290 -0.01207 0.03905 0.02683 2.00118 A2 2.11459 -0.00279 0.00431 -0.03901 -0.03522 2.07937 A3 1.68629 0.00105 0.02774 0.00984 0.03781 1.72410 A4 1.43333 0.00054 0.03376 0.00319 0.03750 1.47084 A5 2.10788 -0.00085 -0.00074 -0.00135 -0.00239 2.10549 A6 2.11146 0.00103 0.00096 -0.00288 -0.00239 2.10908 A7 0.81587 0.00052 -0.00100 0.00582 0.00467 0.82054 A8 2.14189 -0.00021 0.00384 -0.00669 -0.00284 2.13905 A9 2.04359 0.00014 -0.00200 0.01177 0.00963 2.05322 A10 1.70181 0.00017 0.00137 -0.00223 -0.00086 1.70095 A11 1.90133 -0.00012 -0.00154 -0.00247 -0.00406 1.89727 A12 2.04937 0.00012 0.00055 -0.00069 -0.00035 2.04901 A13 1.69463 0.00028 -0.00060 0.00969 0.00905 1.70369 A14 1.88896 -0.00017 -0.00314 0.00873 0.00503 1.89399 A15 1.21690 -0.00056 0.00063 0.00487 0.00544 1.22233 A16 1.85914 0.00022 0.00414 0.00194 0.00606 1.86521 A17 1.47469 0.00004 0.00176 0.00146 0.00351 1.47819 A18 2.07125 0.00060 0.00918 0.00664 0.01578 2.08702 A19 1.86936 0.00047 0.00504 0.00443 0.00934 1.87871 A20 1.49304 0.00032 0.00518 0.00180 0.00701 1.50005 A21 0.89635 0.00084 -0.00331 0.00467 0.00135 0.89770 A22 1.01231 0.00036 -0.00569 -0.00084 -0.00655 1.00576 A23 0.74922 0.00054 0.00082 0.00497 0.00561 0.75483 A24 1.01310 0.00040 -0.00542 0.00414 -0.00177 1.01133 A25 0.95660 -0.00021 -0.00960 -0.00276 -0.01279 0.94382 A26 0.74552 -0.00008 0.00103 0.00036 0.00142 0.74694 A27 2.07370 0.00036 -0.00309 0.00726 0.00424 2.07794 A28 2.09791 -0.00060 0.00253 -0.00422 -0.00174 2.09618 A29 2.17186 0.00058 -0.00208 -0.00488 -0.00713 2.16473 A30 2.00827 -0.00007 -0.00144 0.00085 -0.00065 2.00763 A31 1.52876 -0.00019 0.00857 -0.00445 0.00413 1.53289 A32 1.43707 0.00070 0.01195 0.00996 0.02192 1.45899 A33 1.40688 0.00019 -0.00258 0.00123 -0.00122 1.40566 A34 2.09037 0.00039 -0.00416 -0.00097 -0.00533 2.08504 A35 0.71636 0.00052 -0.00051 0.00287 0.00228 0.71864 A36 1.80354 -0.00195 -0.05008 -0.02001 -0.06957 1.73397 A37 0.82112 0.00035 -0.00025 0.00115 0.00092 0.82204 A38 1.55459 -0.00172 -0.04737 -0.01380 -0.06025 1.49434 A39 2.03567 0.00159 -0.01209 0.00544 -0.00718 2.02848 A40 2.31424 -0.00160 -0.05033 -0.01899 -0.06878 2.24546 A41 1.95934 0.00136 0.03033 0.00851 0.03539 1.99473 A42 2.08857 0.00114 0.00776 0.01845 0.02208 2.11065 A43 2.09926 -0.00168 -0.00147 -0.00409 -0.00719 2.09207 A44 1.68179 0.00099 -0.00542 0.01149 0.00638 1.68818 A45 1.95145 -0.00059 -0.00459 -0.00875 -0.01353 1.93792 A46 0.73772 0.00037 -0.00124 0.00772 0.00660 0.74432 A47 1.86007 0.00080 -0.00146 0.01061 0.00944 1.86950 A48 1.58017 -0.00084 -0.00540 -0.01295 -0.01852 1.56165 A49 2.18030 -0.00042 -0.00881 -0.00217 -0.01110 2.16920 A50 2.13575 0.00061 -0.01888 0.01059 -0.00835 2.12740 A51 2.06226 -0.00025 0.01260 -0.00409 0.00842 2.07068 A52 2.05138 -0.00034 0.00480 -0.00160 0.00313 2.05451 A53 0.80470 0.00058 -0.00061 0.00249 0.00190 0.80660 A54 0.81606 0.00033 0.00220 0.00067 0.00292 0.81898 A55 2.26050 0.00046 -0.00382 -0.00078 -0.00454 2.25596 A56 1.77140 -0.00056 0.00080 -0.00738 -0.00688 1.76452 A57 0.72360 0.00050 -0.00158 0.00071 -0.00092 0.72269 A58 2.19303 -0.00023 -0.00119 -0.00765 -0.00925 2.18378 A59 1.56491 -0.00027 -0.00539 -0.00922 -0.01446 1.55045 A60 1.37850 0.00083 0.00862 0.00414 0.01276 1.39126 A61 1.60737 -0.00082 -0.00201 -0.00911 -0.01135 1.59602 A62 1.48564 0.00029 -0.00490 0.00253 -0.00221 1.48343 A63 2.06701 0.00095 0.00761 -0.00071 0.00673 2.07375 A64 2.05866 0.00045 -0.00177 0.01631 0.01459 2.07326 A65 2.11221 -0.00120 0.00276 -0.01683 -0.01400 2.09821 A66 1.99110 0.00069 -0.00198 0.00789 0.00580 1.99691 D1 3.04718 0.00067 0.03087 0.02129 0.05190 3.09908 D2 0.24348 0.00047 0.02298 0.00639 0.02923 0.27271 D3 2.22650 0.00118 0.02905 0.01458 0.04338 2.26988 D4 1.89762 0.00085 0.02753 0.01174 0.03909 1.93671 D5 -0.55880 -0.00047 0.00488 0.02799 0.03269 -0.52611 D6 2.92068 -0.00067 -0.00300 0.01308 0.01002 2.93070 D7 -1.37948 0.00004 0.00307 0.02127 0.02417 -1.35531 D8 -1.70835 -0.00030 0.00154 0.01843 0.01988 -1.68848 D9 1.00729 0.00253 -0.00825 0.02403 0.01539 1.02268 D10 -1.70310 0.00040 0.02586 0.00332 0.02939 -1.67371 D11 2.43216 0.00047 0.02524 0.00227 0.02765 2.45981 D12 -1.99910 -0.00027 -0.01308 -0.00436 -0.01713 -2.01623 D13 -3.07860 -0.00058 -0.00958 -0.01001 -0.01948 -3.09807 D14 0.55871 0.00014 -0.00464 -0.01897 -0.02350 0.53521 D15 -1.18309 -0.00006 -0.00156 -0.01387 -0.01541 -1.19850 D16 -0.27594 -0.00038 -0.00216 0.00719 0.00496 -0.27099 D17 -2.92183 0.00034 0.00278 -0.00177 0.00093 -2.92089 D18 1.61956 0.00014 0.00585 0.00333 0.00902 1.62858 D19 -2.24456 -0.00085 -0.00686 -0.00080 -0.00770 -2.25226 D20 1.39274 -0.00012 -0.00192 -0.00976 -0.01172 1.38102 D21 -0.34906 -0.00033 0.00116 -0.00467 -0.00363 -0.35269 D22 -1.90382 -0.00039 -0.00276 0.00101 -0.00178 -1.90559 D23 1.73349 0.00034 0.00218 -0.00795 -0.00580 1.72769 D24 -0.00831 0.00013 0.00526 -0.00285 0.00229 -0.00603 D25 -2.24151 -0.00082 -0.01280 -0.00250 -0.01531 -2.25681 D26 1.39580 -0.00009 -0.00786 -0.01146 -0.01933 1.37646 D27 -0.34600 -0.00030 -0.00478 -0.00636 -0.01124 -0.35725 D28 -1.70980 0.00068 -0.00232 0.01945 0.01703 -1.69277 D29 -2.19187 0.00023 -0.00112 -0.00115 -0.00249 -2.19437 D30 2.45460 0.00036 -0.00401 0.01547 0.01148 2.46608 D31 1.97253 -0.00009 -0.00280 -0.00513 -0.00804 1.96449 D32 -2.10147 0.00094 -0.00123 0.02053 0.01917 -2.08230 D33 -2.58354 0.00050 -0.00002 -0.00007 -0.00035 -2.58390 D34 -2.54249 0.00079 -0.00319 0.01592 0.01271 -2.52978 D35 -3.02457 0.00034 -0.00198 -0.00467 -0.00681 -3.03138 D36 -0.97405 0.00178 0.00502 0.01633 0.02188 -0.95216 D37 -1.93839 0.00029 -0.00346 0.01178 0.00823 -1.93016 D38 -1.21740 -0.00013 0.00057 -0.00063 -0.00004 -1.21744 D39 2.40840 0.00051 -0.00260 0.01166 0.00899 2.41739 D40 3.12940 0.00009 0.00144 -0.00075 0.00072 3.13012 D41 1.68350 0.00066 0.01144 0.01271 0.02419 1.70769 D42 2.40449 0.00024 0.01547 0.00030 0.01592 2.42041 D43 -3.11192 -0.00017 -0.00764 0.00249 -0.00523 -3.11715 D44 -2.39092 -0.00059 -0.00360 -0.00992 -0.01350 -2.40442 D45 2.72192 -0.00031 0.00082 -0.01344 -0.01257 2.70935 D46 1.70124 -0.00058 0.00405 -0.01284 -0.00864 1.69260 D47 2.08543 0.00018 0.00829 0.00566 0.01399 2.09942 D48 -1.44230 0.00008 0.00092 0.00005 0.00093 -1.44137 D49 -2.46298 -0.00018 0.00414 0.00065 0.00486 -2.45812 D50 -2.07879 0.00057 0.00839 0.01915 0.02749 -2.05130 D51 3.13481 -0.00001 0.00005 -0.00001 -0.00008 3.13472 D52 2.11412 -0.00028 0.00328 0.00059 0.00385 2.11797 D53 2.49831 0.00048 0.00752 0.01909 0.02649 2.52479 D54 -2.69758 0.00017 0.00518 -0.00067 0.00444 -2.69314 D55 2.56492 -0.00010 0.00841 -0.00007 0.00838 2.57329 D56 2.94911 0.00066 0.01265 0.01843 0.03101 2.98012 D57 -1.96037 -0.00122 -0.00076 -0.01395 -0.01464 -1.97501 D58 -3.11612 -0.00168 -0.04444 -0.01147 -0.05779 3.10928 D59 0.30885 -0.00172 -0.03922 -0.03122 -0.07184 0.23701 D60 -0.55277 0.00034 0.02735 0.03564 0.06284 -0.48993 D61 2.87220 0.00031 0.03257 0.01588 0.04879 2.92099 D62 -0.38289 -0.00018 -0.00859 0.00339 -0.00529 -0.38818 D63 -0.33083 -0.00042 -0.01233 0.00082 -0.01148 -0.34231 D64 -0.78947 -0.00038 -0.00799 0.00313 -0.00494 -0.79441 D65 -2.28325 -0.00026 -0.00136 0.00517 0.00389 -2.27936 D66 1.39752 -0.00038 0.00130 -0.01263 -0.01135 1.38617 D67 -0.04956 0.00030 -0.01024 0.00970 -0.00063 -0.05019 D68 0.00250 0.00006 -0.01399 0.00713 -0.00682 -0.00432 D69 -0.45614 0.00010 -0.00965 0.00944 -0.00027 -0.45641 D70 -1.94992 0.00022 -0.00302 0.01147 0.00855 -1.94137 D71 1.73085 0.00010 -0.00036 -0.00633 -0.00668 1.72416 D72 -1.17169 -0.00043 -0.01156 -0.01947 -0.03082 -1.20251 D73 -1.11962 -0.00066 -0.01530 -0.02204 -0.03702 -1.15664 D74 -1.57827 -0.00062 -0.01096 -0.01974 -0.03047 -1.60874 D75 -3.07205 -0.00051 -0.00433 -0.01770 -0.02165 -3.09370 D76 0.60872 -0.00062 -0.00167 -0.03550 -0.03688 0.57184 D77 1.68820 -0.00038 -0.01562 -0.00024 -0.01606 1.67214 D78 1.74027 -0.00061 -0.01937 -0.00281 -0.02225 1.71801 D79 1.28162 -0.00057 -0.01503 -0.00050 -0.01571 1.26591 D80 -0.21216 -0.00046 -0.00840 0.00153 -0.00689 -0.21904 D81 -2.81458 -0.00057 -0.00574 -0.01626 -0.02212 -2.83669 Item Value Threshold Converged? Maximum Force 0.002922 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.076130 0.001800 NO RMS Displacement 0.013983 0.001200 NO Predicted change in Energy=-1.138376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008195 -0.384190 -1.138594 2 1 0 -1.509775 0.393349 -1.682763 3 1 0 -1.437460 -0.609075 -0.180848 4 6 0 -0.301185 -1.343045 -1.834899 5 6 0 0.412335 -2.348306 -1.203325 6 1 0 -0.063129 -1.138427 -2.865018 7 1 0 0.976430 -3.042350 -1.800071 8 1 0 0.082935 -2.728029 -0.254766 9 6 0 0.671274 0.792765 -0.342222 10 1 0 0.120246 1.535976 0.203511 11 1 0 0.964161 1.096309 -1.328075 12 6 0 1.389682 -0.187969 0.318775 13 6 0 2.077244 -1.179446 -0.365482 14 1 0 1.215617 -0.334381 1.370004 15 1 0 2.582887 -1.943528 0.199103 16 1 0 2.517675 -0.969853 -1.322835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073439 0.000000 3 H 1.073369 1.807162 0.000000 4 C 1.379893 2.121061 2.136754 0.000000 5 C 2.424839 3.382461 2.737175 1.385116 0.000000 6 H 2.107738 2.415958 3.061661 1.076886 2.109762 7 H 3.382617 4.242523 3.790722 2.126299 1.075177 8 H 2.732269 3.784032 2.609029 2.136012 1.073526 9 C 2.200011 2.591054 2.537313 2.781267 3.267243 10 H 2.600320 2.742370 2.678698 3.552672 4.141515 11 H 2.473452 2.596211 3.161051 2.794354 3.490766 12 C 2.812871 3.570846 2.901670 2.971791 2.817633 13 C 3.278730 4.132266 3.565468 2.800513 2.200032 14 H 3.352742 4.156529 3.085355 3.686392 3.364993 15 H 4.137250 5.074673 4.253037 3.579890 2.615712 16 H 3.578925 4.267110 4.132480 2.889196 2.519301 6 7 8 9 10 6 H 0.000000 7 H 2.416550 0.000000 8 H 3.059670 1.812484 0.000000 9 C 3.260882 4.114189 3.570683 0.000000 10 H 4.074546 5.070350 4.288723 1.074159 0.000000 11 H 2.900269 4.165504 4.068674 1.072301 1.803123 12 C 3.626371 3.578795 2.913493 1.383787 2.144001 13 C 3.290981 2.596199 2.527378 2.422171 3.395160 14 H 4.496341 4.176084 3.106830 2.120963 2.461458 15 H 4.127763 2.790127 2.659173 3.381508 4.262812 16 H 3.011195 2.626487 3.187462 2.734524 3.789007 11 12 13 14 15 11 H 0.000000 12 C 2.131327 0.000000 13 C 2.710092 1.387075 0.000000 14 H 3.064267 1.075554 2.113870 0.000000 15 H 3.767380 2.126040 1.076221 2.414496 0.000000 16 H 2.585045 2.139765 1.074445 3.057868 1.807924 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 -1.111573 -1.178515 -0.265626 2 1 0 -1.425300 -2.083033 0.219856 3 1 0 -0.958266 -1.268381 -1.324182 4 6 0 -1.447328 0.036561 0.295590 5 6 0 -1.038106 1.245109 -0.243386 6 1 0 -1.782961 0.038564 1.318836 7 1 0 -1.298184 2.157369 0.262724 8 1 0 -0.889708 1.339656 -1.302393 9 6 0 1.024034 -1.238782 0.259347 10 1 0 1.285647 -2.182506 -0.181969 11 1 0 0.795367 -1.289449 1.305756 12 6 0 1.464345 -0.048851 -0.292975 13 6 0 1.107645 1.181853 0.238165 14 1 0 1.881969 -0.063863 -1.284025 15 1 0 1.441830 2.076774 -0.257505 16 1 0 0.955498 1.290614 1.296208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482124 3.6320064 2.3076289 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1045541321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614485286 A.U. after 14 cycles Convg = 0.2615D-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 0.005606394 0.004171669 0.003178719 2 1 -0.000514358 0.001269866 0.000191565 3 1 0.001993336 -0.000446526 0.000417545 4 6 0.005082902 0.001036657 0.002202260 5 6 0.008468059 0.006585081 0.003853879 6 1 -0.001074365 -0.000457141 0.000015257 7 1 -0.000062318 -0.000337273 0.001176620 8 1 0.000456505 0.001035561 0.000130404 9 6 -0.006242688 -0.006392381 -0.004133085 10 1 0.000504568 -0.000742305 0.001687025 11 1 0.001624302 0.000146985 0.000070373 12 6 -0.003621105 -0.000552787 -0.004472175 13 6 -0.007013585 -0.004999747 -0.002748365 14 1 -0.002080268 -0.000050861 -0.000227831 15 1 -0.000417413 -0.000026514 -0.001299354 16 1 -0.002709967 -0.000240285 -0.000042835 ------------------------------------------------------------------- Cartesian Forces: Max 0.008468059 RMS 0.003106070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002869341 RMS 0.000728322 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 10 11 DE= -1.27D-03 DEPred=-1.14D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.0363D+00 8.5281D-01 Trust test= 1.11D+00 RLast= 2.84D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01141 0.02021 0.02147 0.02214 0.02756 Eigenvalues --- 0.03221 0.03330 0.03391 0.03791 0.03971 Eigenvalues --- 0.04817 0.05055 0.05217 0.05376 0.05537 Eigenvalues --- 0.06115 0.06535 0.06744 0.07997 0.08917 Eigenvalues --- 0.09893 0.10266 0.11409 0.12122 0.12381 Eigenvalues --- 0.14401 0.23049 0.26625 0.26883 0.28098 Eigenvalues --- 0.28782 0.29455 0.29872 0.32686 0.35771 Eigenvalues --- 0.36375 0.36470 0.41130 0.45970 0.48675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.35590679D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16645 -0.16645 Iteration 1 RMS(Cart)= 0.00947535 RMS(Int)= 0.00014005 Iteration 2 RMS(Cart)= 0.00008462 RMS(Int)= 0.00009667 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009667 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00001049 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00001158 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00001333 Iteration 4 RMS(Cart)= 0.00000162 RMS(Int)= 0.00001481 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001591 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02851 0.00106 -0.00049 0.00330 0.00281 2.03132 R2 2.02837 0.00013 0.00025 -0.00235 -0.00200 2.02638 R3 2.60762 0.00137 -0.00054 -0.00159 -0.00197 2.60565 R4 4.15742 -0.00287 0.00000 0.00000 0.00000 4.15742 R5 4.67415 -0.00023 -0.00380 0.01338 0.00961 4.68376 R6 5.31556 -0.00235 -0.00627 -0.02457 -0.03098 5.28457 R7 4.79483 -0.00156 -0.00207 -0.00786 -0.01000 4.78482 R8 5.48336 -0.00181 -0.01291 -0.05710 -0.07019 5.41317 R9 2.61749 0.00008 0.00033 -0.00222 -0.00177 2.61572 R10 2.03502 -0.00034 -0.00013 -0.00094 -0.00107 2.03395 R11 5.25583 -0.00259 -0.00163 -0.01708 -0.01878 5.23705 R12 5.28056 -0.00048 -0.01070 -0.01655 -0.02736 5.25321 R13 5.61587 -0.00262 -0.00536 -0.03105 -0.03652 5.57935 R14 5.29220 -0.00148 -0.00304 -0.01777 -0.02086 5.27134 R15 5.45979 -0.00121 -0.00553 -0.04662 -0.05227 5.40752 R16 2.03179 0.00058 0.00013 -0.00139 -0.00123 2.03056 R17 2.02867 0.00009 0.00015 -0.00164 -0.00144 2.02723 R18 4.15746 -0.00269 0.00000 0.00000 -0.00002 4.15744 R19 4.94298 -0.00188 -0.00253 -0.00967 -0.01213 4.93085 R20 4.76079 -0.00183 0.00073 -0.01892 -0.01825 4.74254 R21 4.90610 -0.00189 0.00392 0.00056 0.00449 4.91060 R22 4.77605 -0.00209 -0.00210 -0.01200 -0.01414 4.76191 R23 2.02987 0.00008 -0.00055 0.00114 0.00059 2.03046 R24 2.02635 0.00053 -0.00040 -0.00096 -0.00127 2.02509 R25 2.61498 -0.00167 0.00102 -0.01003 -0.00874 2.60624 R26 2.62119 -0.00080 -0.00011 -0.00341 -0.00350 2.61769 R27 2.03250 0.00012 -0.00011 -0.00028 -0.00039 2.03211 R28 2.03376 0.00008 -0.00015 -0.00263 -0.00279 2.03097 R29 2.03041 0.00002 -0.00001 -0.00314 -0.00308 2.02733 A1 2.00118 -0.00020 0.00447 -0.00452 -0.00001 2.00117 A2 2.07937 0.00118 -0.00586 0.02139 0.01550 2.09487 A3 1.72410 0.00011 0.00629 0.00776 0.01410 1.73820 A4 1.47084 0.00036 0.00624 0.02123 0.02758 1.49842 A5 2.10549 -0.00108 -0.00040 -0.01521 -0.01573 2.08975 A6 2.10908 0.00074 -0.00040 -0.00333 -0.00424 2.10483 A7 0.82054 -0.00003 0.00078 -0.00082 -0.00005 0.82049 A8 2.13905 -0.00022 -0.00047 -0.00156 -0.00219 2.13686 A9 2.05322 -0.00010 0.00160 0.00153 0.00311 2.05632 A10 1.70095 -0.00002 -0.00014 0.00306 0.00290 1.70385 A11 1.89727 -0.00011 -0.00068 0.00446 0.00379 1.90106 A12 2.04901 0.00025 -0.00006 0.00524 0.00509 2.05410 A13 1.70369 -0.00057 0.00151 0.00551 0.00702 1.71071 A14 1.89399 -0.00061 0.00084 0.00354 0.00433 1.89831 A15 1.22233 -0.00049 0.00090 0.00493 0.00580 1.22814 A16 1.86521 0.00043 0.00101 0.00188 0.00283 1.86804 A17 1.47819 0.00022 0.00058 0.00085 0.00144 1.47963 A18 2.08702 0.00039 0.00263 0.00774 0.01032 2.09734 A19 1.87871 0.00037 0.00156 0.00606 0.00754 1.88625 A20 1.50005 0.00027 0.00117 0.00390 0.00504 1.50509 A21 0.89770 0.00002 0.00022 0.00015 0.00038 0.89809 A22 1.00576 0.00001 -0.00109 -0.00094 -0.00203 1.00373 A23 0.75483 -0.00003 0.00093 0.00106 0.00203 0.75686 A24 1.01133 -0.00008 -0.00029 -0.00242 -0.00276 1.00856 A25 0.94382 -0.00025 -0.00213 -0.00540 -0.00757 0.93624 A26 0.74694 0.00005 0.00024 0.00346 0.00372 0.75066 A27 2.07794 0.00025 0.00071 0.00813 0.00886 2.08680 A28 2.09618 -0.00050 -0.00029 -0.00125 -0.00161 2.09456 A29 2.16473 0.00057 -0.00119 -0.00694 -0.00823 2.15650 A30 2.00763 -0.00011 -0.00011 -0.00047 -0.00065 2.00697 A31 1.53289 -0.00017 0.00069 -0.00590 -0.00517 1.52772 A32 1.45899 0.00030 0.00365 0.00601 0.00974 1.46873 A33 1.40566 0.00026 -0.00020 -0.00117 -0.00130 1.40436 A34 2.08504 0.00041 -0.00089 -0.00335 -0.00439 2.08065 A35 0.71864 0.00031 0.00038 0.00195 0.00231 0.72095 A36 1.73397 -0.00024 -0.01158 0.01435 0.00263 1.73660 A37 0.82204 0.00041 0.00015 -0.00213 -0.00197 0.82007 A38 1.49434 -0.00021 -0.01003 0.01453 0.00444 1.49878 A39 2.02848 0.00138 -0.00120 0.01006 0.00849 2.03697 A40 2.24546 0.00037 -0.01145 0.01653 0.00491 2.25037 A41 1.99473 0.00036 0.00589 0.02501 0.03052 2.02525 A42 2.11065 -0.00067 0.00368 -0.02611 -0.02279 2.08786 A43 2.09207 -0.00034 -0.00120 -0.00296 -0.00440 2.08767 A44 1.68818 0.00085 0.00106 0.00620 0.00734 1.69552 A45 1.93792 -0.00059 -0.00225 -0.00725 -0.00958 1.92834 A46 0.74432 0.00034 0.00110 0.00208 0.00321 0.74753 A47 1.86950 0.00055 0.00157 0.00305 0.00464 1.87414 A48 1.56165 -0.00073 -0.00308 -0.00987 -0.01296 1.54869 A49 2.16920 -0.00031 -0.00185 -0.00209 -0.00396 2.16524 A50 2.12740 0.00039 -0.00139 -0.00209 -0.00370 2.12370 A51 2.07068 -0.00038 0.00140 -0.00052 0.00091 2.07160 A52 2.05451 -0.00006 0.00052 0.00559 0.00618 2.06069 A53 0.80660 0.00046 0.00032 0.00311 0.00344 0.81004 A54 0.81898 0.00020 0.00049 0.00167 0.00218 0.82117 A55 2.25596 0.00046 -0.00076 -0.00207 -0.00281 2.25315 A56 1.76452 -0.00036 -0.00115 -0.00639 -0.00760 1.75691 A57 0.72269 0.00041 -0.00015 0.00012 -0.00005 0.72264 A58 2.18378 -0.00005 -0.00154 -0.00633 -0.00798 2.17580 A59 1.55045 -0.00007 -0.00241 -0.01067 -0.01298 1.53747 A60 1.39126 0.00041 0.00212 -0.00296 -0.00082 1.39045 A61 1.59602 -0.00056 -0.00189 -0.00963 -0.01155 1.58447 A62 1.48343 0.00036 -0.00037 0.00013 -0.00010 1.48332 A63 2.07375 0.00062 0.00112 -0.00725 -0.00630 2.06745 A64 2.07326 0.00022 0.00243 0.01042 0.01284 2.08610 A65 2.09821 -0.00040 -0.00233 -0.00379 -0.00624 2.09197 A66 1.99691 0.00004 0.00097 0.00373 0.00454 2.00145 D1 3.09908 -0.00059 0.00864 0.02700 0.03558 3.13466 D2 0.27271 -0.00038 0.00487 0.00697 0.01181 0.28452 D3 2.26988 0.00001 0.00722 0.01671 0.02389 2.29377 D4 1.93671 -0.00015 0.00651 0.01471 0.02120 1.95791 D5 -0.52611 -0.00086 0.00544 0.02982 0.03505 -0.49107 D6 2.93070 -0.00065 0.00167 0.00979 0.01127 2.94198 D7 -1.35531 -0.00027 0.00402 0.01953 0.02335 -1.33196 D8 -1.68848 -0.00043 0.00331 0.01753 0.02066 -1.66782 D9 1.02268 -0.00034 0.00256 -0.00788 -0.00539 1.01730 D10 -1.67371 0.00023 0.00489 0.01162 0.01650 -1.65721 D11 2.45981 0.00008 0.00460 0.00475 0.00932 2.46913 D12 -2.01623 -0.00103 -0.00285 -0.02347 -0.02627 -2.04250 D13 -3.09807 -0.00021 -0.00324 -0.01092 -0.01410 -3.11217 D14 0.53521 0.00061 -0.00391 -0.02531 -0.02918 0.50602 D15 -1.19850 0.00024 -0.00256 -0.01785 -0.02043 -1.21893 D16 -0.27099 -0.00048 0.00082 0.00844 0.00930 -0.26168 D17 -2.92089 0.00034 0.00016 -0.00595 -0.00578 -2.92667 D18 1.62858 -0.00003 0.00150 0.00151 0.00298 1.63156 D19 -2.25226 -0.00073 -0.00128 0.00083 -0.00043 -2.25269 D20 1.38102 0.00009 -0.00195 -0.01356 -0.01551 1.36551 D21 -0.35269 -0.00028 -0.00060 -0.00610 -0.00675 -0.35944 D22 -1.90559 -0.00050 -0.00030 0.00359 0.00334 -1.90225 D23 1.72769 0.00031 -0.00097 -0.01080 -0.01174 1.71595 D24 -0.00603 -0.00006 0.00038 -0.00334 -0.00298 -0.00901 D25 -2.25681 -0.00068 -0.00255 -0.00149 -0.00401 -2.26083 D26 1.37646 0.00014 -0.00322 -0.01588 -0.01909 1.35737 D27 -0.35725 -0.00023 -0.00187 -0.00842 -0.01034 -0.36758 D28 -1.69277 0.00008 0.00283 0.01746 0.02028 -1.67249 D29 -2.19437 0.00074 -0.00041 0.02797 0.02758 -2.16678 D30 2.46608 -0.00010 0.00191 0.00863 0.01054 2.47663 D31 1.96449 0.00056 -0.00134 0.01914 0.01784 1.98233 D32 -2.08230 0.00005 0.00319 0.01505 0.01820 -2.06410 D33 -2.58390 0.00071 -0.00006 0.02556 0.02550 -2.55839 D34 -2.52978 -0.00007 0.00212 0.01176 0.01389 -2.51590 D35 -3.03138 0.00059 -0.00113 0.02228 0.02118 -3.01019 D36 -0.95216 0.00034 0.00364 0.01066 0.01437 -0.93779 D37 -1.93016 0.00014 0.00137 0.01437 0.01577 -1.91439 D38 -1.21744 -0.00032 -0.00001 -0.00267 -0.00264 -1.22008 D39 2.41739 0.00014 0.00150 0.00730 0.00877 2.42616 D40 3.13012 -0.00032 0.00012 -0.00974 -0.00964 3.12047 D41 1.70769 0.00053 0.00403 0.02063 0.02465 1.73234 D42 2.42041 0.00006 0.00265 0.00358 0.00624 2.42665 D43 -3.11715 0.00007 -0.00087 0.00688 0.00603 -3.11112 D44 -2.40442 -0.00039 -0.00225 -0.01017 -0.01238 -2.41680 D45 2.70935 -0.00008 -0.00209 -0.01190 -0.01405 2.69530 D46 1.69260 -0.00034 -0.00144 -0.00959 -0.01106 1.68154 D47 2.09942 0.00017 0.00233 0.00686 0.00914 2.10856 D48 -1.44137 -0.00007 0.00015 -0.00665 -0.00653 -1.44790 D49 -2.45812 -0.00033 0.00081 -0.00434 -0.00353 -2.46165 D50 -2.05130 0.00018 0.00458 0.01211 0.01666 -2.03464 D51 3.13472 -0.00035 -0.00001 -0.00451 -0.00454 3.13018 D52 2.11797 -0.00062 0.00064 -0.00220 -0.00155 2.11642 D53 2.52479 -0.00011 0.00441 0.01425 0.01864 2.54344 D54 -2.69314 -0.00003 0.00074 -0.00181 -0.00107 -2.69421 D55 2.57329 -0.00030 0.00139 0.00050 0.00192 2.57522 D56 2.98012 0.00021 0.00516 0.01695 0.02211 3.00223 D57 -1.97501 -0.00050 -0.00244 -0.00759 -0.01001 -1.98502 D58 3.10928 0.00038 -0.00962 0.02074 0.01118 3.12047 D59 0.23701 0.00059 -0.01196 0.00699 -0.00483 0.23218 D60 -0.48993 -0.00115 0.01046 0.01693 0.02727 -0.46265 D61 2.92099 -0.00094 0.00812 0.00319 0.01126 2.93225 D62 -0.38818 -0.00014 -0.00088 -0.00256 -0.00347 -0.39165 D63 -0.34231 -0.00032 -0.00191 -0.00797 -0.00986 -0.35216 D64 -0.79441 -0.00028 -0.00082 -0.00200 -0.00286 -0.79727 D65 -2.27936 -0.00038 0.00065 0.00337 0.00409 -2.27527 D66 1.38617 -0.00010 -0.00189 -0.01964 -0.02148 1.36469 D67 -0.05019 0.00027 -0.00010 0.00295 0.00283 -0.04736 D68 -0.00432 0.00009 -0.00113 -0.00245 -0.00356 -0.00787 D69 -0.45641 0.00013 -0.00005 0.00352 0.00344 -0.45298 D70 -1.94137 0.00003 0.00142 0.00888 0.01039 -1.93098 D71 1.72416 0.00031 -0.00111 -0.01413 -0.01518 1.70899 D72 -1.20251 -0.00006 -0.00513 -0.01763 -0.02273 -1.22524 D73 -1.15664 -0.00023 -0.00616 -0.02303 -0.02911 -1.18575 D74 -1.60874 -0.00020 -0.00507 -0.01706 -0.02212 -1.63086 D75 -3.09370 -0.00030 -0.00360 -0.01169 -0.01516 -3.10886 D76 0.57184 -0.00001 -0.00614 -0.03470 -0.04073 0.53111 D77 1.67214 -0.00032 -0.00267 -0.00489 -0.00758 1.66457 D78 1.71801 -0.00049 -0.00370 -0.01030 -0.01396 1.70405 D79 1.26591 -0.00045 -0.00261 -0.00433 -0.00697 1.25895 D80 -0.21904 -0.00056 -0.00115 0.00104 -0.00001 -0.21905 D81 -2.83669 -0.00027 -0.00368 -0.02197 -0.02558 -2.86227 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.051526 0.001800 NO RMS Displacement 0.009482 0.001200 NO Predicted change in Energy=-3.602361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004010 -0.383330 -1.139458 2 1 0 -1.530326 0.389204 -1.670166 3 1 0 -1.412418 -0.623171 -0.177412 4 6 0 -0.289880 -1.335298 -1.835880 5 6 0 0.412150 -2.346692 -1.203279 6 1 0 -0.055711 -1.133012 -2.866757 7 1 0 0.975533 -3.048468 -1.790406 8 1 0 0.082329 -2.714270 -0.250951 9 6 0 0.678241 0.794675 -0.350549 10 1 0 0.131864 1.530703 0.210011 11 1 0 0.983177 1.084867 -1.336042 12 6 0 1.375881 -0.190567 0.316303 13 6 0 2.074111 -1.174813 -0.363822 14 1 0 1.188350 -0.336218 1.365106 15 1 0 2.580944 -1.943618 0.190378 16 1 0 2.500507 -0.960196 -1.324582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 H 1.072312 1.807517 0.000000 4 C 1.378850 2.130745 2.125495 0.000000 5 C 2.421647 3.387672 2.711452 1.384177 0.000000 6 H 2.108283 2.433816 3.055023 1.076319 2.111652 7 H 3.383088 4.255746 3.766447 2.130326 1.074527 8 H 2.720820 3.774437 2.571454 2.133565 1.072764 9 C 2.200009 2.604527 2.532018 2.771327 3.265906 10 H 2.602845 2.756984 2.678447 3.546477 4.136441 11 H 2.478540 2.629312 3.162070 2.779876 3.481278 12 C 2.796476 3.567665 2.864527 2.952467 2.808342 13 C 3.271526 4.140610 3.534818 2.789474 2.200024 14 H 3.328889 4.138878 3.037384 3.664646 3.352774 15 H 4.129752 5.079982 4.222060 3.566147 2.609294 16 H 3.556498 4.264730 4.091523 2.861535 2.509645 6 7 8 9 10 6 H 0.000000 7 H 2.427132 0.000000 8 H 3.059718 1.810918 0.000000 9 C 3.253608 4.114769 3.560580 0.000000 10 H 4.073950 5.067767 4.270216 1.074473 0.000000 11 H 2.888142 4.158241 4.052455 1.071631 1.820380 12 C 3.615181 3.572969 2.892082 1.379165 2.126416 13 C 3.286727 2.598577 2.519893 2.414025 3.379560 14 H 4.482324 4.166395 3.080593 2.117216 2.436350 15 H 4.117658 2.778767 2.651745 3.378036 4.250798 16 H 2.990388 2.627436 3.174435 2.710898 3.764309 11 12 13 14 15 11 H 0.000000 12 C 2.123956 0.000000 13 C 2.691005 1.385220 0.000000 14 H 3.059049 1.075346 2.115893 0.000000 15 H 3.748938 2.131014 1.074745 2.429616 0.000000 16 H 2.546509 2.132982 1.072816 3.057044 1.807952 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 -1.093854 -1.189697 -0.266873 2 1 0 -1.407497 -2.109330 0.192878 3 1 0 -0.929086 -1.251769 -1.324630 4 6 0 -1.437541 0.018408 0.301978 5 6 0 -1.053756 1.231501 -0.243057 6 1 0 -1.777696 0.014101 1.323124 7 1 0 -1.324229 2.145168 0.253597 8 1 0 -0.898817 1.319397 -1.300928 9 6 0 1.040248 -1.222384 0.266588 10 1 0 1.322595 -2.153783 -0.188680 11 1 0 0.814241 -1.259923 1.313443 12 6 0 1.452540 -0.034233 -0.299458 13 6 0 1.092734 1.190896 0.237602 14 1 0 1.860458 -0.050426 -1.294300 15 1 0 1.408255 2.095724 -0.249030 16 1 0 0.929549 1.283899 1.293847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623488 3.6527518 2.3233300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5711220442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614852675 A.U. after 12 cycles Convg = 0.3924D-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 0.005527258 0.004288403 0.003958821 2 1 0.001309226 0.000426438 0.000102546 3 1 0.000666774 0.000172676 0.001103470 4 6 0.002201858 -0.000850779 -0.000398880 5 6 0.008992422 0.007910362 0.004480958 6 1 -0.000697341 -0.000527017 -0.000309248 7 1 0.000072785 -0.000082916 0.000434872 8 1 -0.000199846 0.000414457 0.000259489 9 6 -0.009008253 -0.005997003 -0.001903346 10 1 0.000098635 0.000875544 -0.001601200 11 1 0.000649438 0.002288525 0.000476298 12 6 0.001491096 -0.002438010 -0.002314681 13 6 -0.008448972 -0.005962385 -0.003280144 14 1 -0.001659124 -0.000274105 -0.000134863 15 1 -0.000016609 -0.000193294 -0.000353655 16 1 -0.000979345 -0.000050895 -0.000520437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008253 RMS 0.003241083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003523585 RMS 0.000710966 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 10 11 12 DE= -3.67D-04 DEPred=-3.60D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.0363D+00 5.9159D-01 Trust test= 1.02D+00 RLast= 1.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01081 0.01940 0.02093 0.02222 0.02768 Eigenvalues --- 0.03186 0.03285 0.03401 0.03722 0.04346 Eigenvalues --- 0.04836 0.05050 0.05215 0.05367 0.05606 Eigenvalues --- 0.06143 0.06499 0.06949 0.08011 0.08862 Eigenvalues --- 0.09921 0.10289 0.11475 0.12102 0.12406 Eigenvalues --- 0.14386 0.23712 0.26603 0.26875 0.28111 Eigenvalues --- 0.28877 0.29423 0.29927 0.32729 0.35774 Eigenvalues --- 0.36372 0.36465 0.41251 0.46007 0.48454 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-5.34492129D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98134 0.12012 -0.10145 Iteration 1 RMS(Cart)= 0.00411963 RMS(Int)= 0.00005126 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00004824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004824 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03132 -0.00039 -0.00035 -0.00145 -0.00180 2.02951 R2 2.02638 0.00086 0.00019 0.00057 0.00077 2.02715 R3 2.60565 0.00151 -0.00029 0.00083 0.00059 2.60624 R4 4.15742 -0.00352 0.00000 0.00000 0.00000 4.15742 R5 4.68376 -0.00054 -0.00250 0.02028 0.01779 4.70155 R6 5.28457 -0.00185 -0.00324 -0.01246 -0.01575 5.26882 R7 4.78482 -0.00168 -0.00108 -0.00658 -0.00764 4.77719 R8 5.41317 -0.00089 -0.00656 -0.02253 -0.02915 5.38402 R9 2.61572 -0.00010 0.00024 -0.00261 -0.00232 2.61339 R10 2.03395 0.00005 -0.00006 -0.00028 -0.00034 2.03361 R11 5.23705 -0.00190 -0.00064 0.00149 0.00080 5.23785 R12 5.25321 0.00056 -0.00601 0.02218 0.01614 5.26934 R13 5.57935 -0.00182 -0.00259 -0.01133 -0.01399 5.56537 R14 5.27134 -0.00117 -0.00147 -0.00243 -0.00390 5.26744 R15 5.40752 -0.00053 -0.00240 -0.01496 -0.01740 5.39011 R16 2.03056 0.00083 0.00010 -0.00049 -0.00036 2.03020 R17 2.02723 0.00045 0.00012 0.00025 0.00038 2.02761 R18 4.15744 -0.00286 0.00000 0.00000 0.00000 4.15745 R19 4.93085 -0.00153 -0.00132 -0.00107 -0.00235 4.92850 R20 4.74254 -0.00159 0.00078 -0.00654 -0.00578 4.73676 R21 4.91060 -0.00200 0.00231 -0.00363 -0.00132 4.90928 R22 4.76191 -0.00191 -0.00102 -0.00251 -0.00354 4.75837 R23 2.03046 -0.00029 -0.00034 -0.00060 -0.00095 2.02951 R24 2.02509 0.00047 -0.00022 0.00172 0.00157 2.02666 R25 2.60624 0.00207 0.00078 0.00038 0.00128 2.60752 R26 2.61769 -0.00082 0.00000 -0.00370 -0.00372 2.61396 R27 2.03211 0.00019 -0.00006 0.00081 0.00075 2.03286 R28 2.03097 0.00061 -0.00004 -0.00078 -0.00082 2.03015 R29 2.02733 0.00062 0.00005 0.00025 0.00033 2.02766 A1 2.00117 0.00029 0.00272 0.00843 0.01114 2.01231 A2 2.09487 -0.00025 -0.00386 -0.00139 -0.00530 2.08957 A3 1.73820 -0.00039 0.00357 -0.00968 -0.00607 1.73212 A4 1.49842 -0.00067 0.00329 -0.01002 -0.00671 1.49170 A5 2.08975 -0.00019 0.00005 -0.00097 -0.00097 2.08878 A6 2.10483 0.00075 -0.00016 -0.00571 -0.00599 2.09885 A7 0.82049 0.00072 0.00047 0.00085 0.00131 0.82179 A8 2.13686 -0.00053 -0.00025 -0.00454 -0.00482 2.13205 A9 2.05632 0.00021 0.00092 0.00288 0.00378 2.06011 A10 1.70385 -0.00017 -0.00014 -0.00090 -0.00105 1.70280 A11 1.90106 -0.00014 -0.00048 -0.00016 -0.00064 1.90042 A12 2.05410 0.00017 -0.00013 0.00294 0.00277 2.05687 A13 1.71071 -0.00020 0.00079 0.00053 0.00131 1.71202 A14 1.89831 -0.00013 0.00043 0.00113 0.00152 1.89984 A15 1.22814 -0.00077 0.00044 -0.00032 0.00011 1.22825 A16 1.86804 0.00023 0.00056 0.00224 0.00279 1.87083 A17 1.47963 0.00009 0.00033 0.00284 0.00318 1.48281 A18 2.09734 0.00037 0.00141 0.00300 0.00440 2.10174 A19 1.88625 0.00026 0.00081 0.00264 0.00342 1.88967 A20 1.50509 0.00009 0.00062 0.00180 0.00242 1.50751 A21 0.89809 0.00058 0.00013 0.00088 0.00100 0.89909 A22 1.00373 0.00051 -0.00063 0.00052 -0.00012 1.00361 A23 0.75686 0.00055 0.00053 0.00023 0.00076 0.75763 A24 1.00856 0.00060 -0.00013 0.00061 0.00046 1.00902 A25 0.93624 0.00046 -0.00116 0.00018 -0.00099 0.93525 A26 0.75066 0.00011 0.00007 0.00046 0.00054 0.75120 A27 2.08680 -0.00021 0.00027 0.00366 0.00394 2.09074 A28 2.09456 -0.00033 -0.00015 -0.00271 -0.00287 2.09169 A29 2.15650 0.00092 -0.00057 -0.00027 -0.00088 2.15562 A30 2.00697 0.00006 -0.00005 0.00073 0.00066 2.00763 A31 1.52772 -0.00009 0.00052 -0.00461 -0.00409 1.52363 A32 1.46873 0.00002 0.00204 0.00119 0.00326 1.47199 A33 1.40436 0.00020 -0.00010 0.00129 0.00122 1.40558 A34 2.08065 0.00057 -0.00046 0.00018 -0.00037 2.08028 A35 0.72095 0.00047 0.00019 0.00122 0.00140 0.72235 A36 1.73660 -0.00036 -0.00711 0.00154 -0.00557 1.73103 A37 0.82007 0.00072 0.00013 0.00030 0.00043 0.82050 A38 1.49878 -0.00034 -0.00620 0.00355 -0.00257 1.49621 A39 2.03697 0.00167 -0.00089 0.01179 0.01078 2.04775 A40 2.25037 0.00017 -0.00707 0.00158 -0.00549 2.24488 A41 2.02525 -0.00098 0.00302 -0.00915 -0.00620 2.01905 A42 2.08786 0.00066 0.00267 0.00557 0.00781 2.09567 A43 2.08767 -0.00010 -0.00065 0.00090 0.00014 2.08781 A44 1.69552 0.00066 0.00051 0.00429 0.00485 1.70037 A45 1.92834 -0.00045 -0.00119 -0.00633 -0.00757 1.92077 A46 0.74753 0.00056 0.00061 0.00236 0.00299 0.75052 A47 1.87414 0.00069 0.00087 0.00400 0.00491 1.87905 A48 1.54869 -0.00070 -0.00164 -0.00777 -0.00945 1.53924 A49 2.16524 -0.00026 -0.00105 -0.00411 -0.00519 2.16005 A50 2.12370 0.00024 -0.00078 0.00521 0.00435 2.12805 A51 2.07160 -0.00020 0.00084 -0.00498 -0.00412 2.06748 A52 2.06069 -0.00015 0.00020 0.00030 0.00053 2.06121 A53 0.81004 0.00033 0.00013 0.00080 0.00094 0.81098 A54 0.82117 0.00023 0.00026 -0.00072 -0.00045 0.82071 A55 2.25315 0.00048 -0.00041 -0.00043 -0.00083 2.25231 A56 1.75691 -0.00029 -0.00056 -0.00439 -0.00499 1.75193 A57 0.72264 0.00056 -0.00009 0.00062 0.00052 0.72316 A58 2.17580 0.00007 -0.00079 -0.00384 -0.00468 2.17112 A59 1.53747 0.00018 -0.00122 -0.00333 -0.00451 1.53295 A60 1.39045 0.00027 0.00131 -0.00029 0.00102 1.39147 A61 1.58447 -0.00053 -0.00094 -0.00610 -0.00706 1.57741 A62 1.48332 0.00034 -0.00022 0.00216 0.00200 1.48533 A63 2.06745 0.00070 0.00080 -0.00254 -0.00185 2.06560 A64 2.08610 -0.00013 0.00124 0.00432 0.00556 2.09166 A65 2.09197 -0.00010 -0.00130 -0.00351 -0.00485 2.08713 A66 2.00145 -0.00001 0.00050 0.00323 0.00369 2.00514 D1 3.13466 -0.00084 0.00460 -0.00675 -0.00217 3.13249 D2 0.28452 -0.00029 0.00275 -0.01238 -0.00965 0.27487 D3 2.29377 -0.00002 0.00396 -0.00866 -0.00472 2.28905 D4 1.95791 -0.00019 0.00357 -0.00916 -0.00560 1.95231 D5 -0.49107 -0.00110 0.00266 0.00966 0.01227 -0.47880 D6 2.94198 -0.00056 0.00081 0.00402 0.00480 2.94677 D7 -1.33196 -0.00028 0.00202 0.00774 0.00972 -1.32224 D8 -1.66782 -0.00046 0.00163 0.00724 0.00885 -1.65897 D9 1.01730 -0.00014 0.00166 -0.00140 0.00023 1.01752 D10 -1.65721 -0.00026 0.00267 -0.00493 -0.00228 -1.65949 D11 2.46913 -0.00026 0.00263 -0.00504 -0.00242 2.46671 D12 -2.04250 0.00007 -0.00125 -0.00029 -0.00150 -2.04399 D13 -3.11217 -0.00009 -0.00171 -0.00263 -0.00430 -3.11648 D14 0.50602 0.00103 -0.00184 -0.00677 -0.00857 0.49745 D15 -1.21893 0.00036 -0.00118 -0.00630 -0.00747 -1.22640 D16 -0.26168 -0.00062 0.00033 0.00299 0.00332 -0.25836 D17 -2.92667 0.00049 0.00020 -0.00115 -0.00095 -2.92761 D18 1.63156 -0.00017 0.00086 -0.00068 0.00015 1.63171 D19 -2.25269 -0.00083 -0.00077 -0.00117 -0.00194 -2.25462 D20 1.36551 0.00028 -0.00090 -0.00531 -0.00621 1.35931 D21 -0.35944 -0.00038 -0.00024 -0.00484 -0.00511 -0.36455 D22 -1.90225 -0.00072 -0.00024 -0.00212 -0.00237 -1.90462 D23 1.71595 0.00039 -0.00037 -0.00626 -0.00663 1.70931 D24 -0.00901 -0.00028 0.00029 -0.00579 -0.00554 -0.01455 D25 -2.26083 -0.00070 -0.00148 0.00015 -0.00132 -2.26214 D26 1.35737 0.00041 -0.00160 -0.00399 -0.00559 1.35179 D27 -0.36758 -0.00025 -0.00095 -0.00352 -0.00449 -0.37207 D28 -1.67249 0.00031 0.00135 0.00795 0.00929 -1.66320 D29 -2.16678 -0.00034 -0.00077 -0.00071 -0.00154 -2.16832 D30 2.47663 0.00013 0.00097 0.00365 0.00461 2.48124 D31 1.98233 -0.00052 -0.00115 -0.00501 -0.00622 1.97611 D32 -2.06410 0.00039 0.00161 0.00551 0.00710 -2.05700 D33 -2.55839 -0.00026 -0.00051 -0.00315 -0.00373 -2.56213 D34 -2.51590 0.00033 0.00103 0.00454 0.00557 -2.51032 D35 -3.01019 -0.00032 -0.00109 -0.00411 -0.00526 -3.01545 D36 -0.93779 0.00056 0.00195 0.00299 0.00493 -0.93286 D37 -1.91439 -0.00005 0.00054 0.00570 0.00624 -1.90815 D38 -1.22008 -0.00002 0.00005 -0.00003 0.00004 -1.22003 D39 2.42616 0.00018 0.00075 0.00289 0.00363 2.42979 D40 3.12047 0.00021 0.00025 -0.00284 -0.00257 3.11790 D41 1.73234 -0.00039 0.00199 0.00201 0.00396 1.73631 D42 2.42665 -0.00035 0.00150 -0.00372 -0.00224 2.42442 D43 -3.11112 -0.00020 -0.00064 0.00169 0.00103 -3.11009 D44 -2.41680 -0.00017 -0.00114 -0.00405 -0.00517 -2.42197 D45 2.69530 0.00001 -0.00101 -0.00665 -0.00767 2.68762 D46 1.68154 -0.00052 -0.00067 -0.00755 -0.00822 1.67333 D47 2.10856 -0.00009 0.00125 0.00046 0.00170 2.11026 D48 -1.44790 0.00025 0.00022 -0.00290 -0.00269 -1.45058 D49 -2.46165 -0.00028 0.00056 -0.00380 -0.00323 -2.46488 D50 -2.03464 0.00015 0.00248 0.00421 0.00669 -2.02795 D51 3.13018 0.00003 0.00008 -0.00400 -0.00394 3.12624 D52 2.11642 -0.00050 0.00042 -0.00489 -0.00448 2.11195 D53 2.54344 -0.00007 0.00234 0.00311 0.00544 2.54888 D54 -2.69421 0.00000 0.00047 -0.00490 -0.00445 -2.69867 D55 2.57522 -0.00053 0.00081 -0.00580 -0.00500 2.57022 D56 3.00223 -0.00010 0.00273 0.00221 0.00492 3.00715 D57 -1.98502 -0.00053 -0.00130 -0.00632 -0.00761 -1.99263 D58 3.12047 0.00003 -0.00607 0.00499 -0.00119 3.11927 D59 0.23218 0.00055 -0.00720 0.00256 -0.00472 0.22747 D60 -0.46265 -0.00130 0.00587 -0.00408 0.00174 -0.46092 D61 2.93225 -0.00077 0.00474 -0.00651 -0.00179 2.93046 D62 -0.39165 -0.00014 -0.00047 0.00067 0.00018 -0.39147 D63 -0.35216 -0.00023 -0.00098 -0.00181 -0.00278 -0.35494 D64 -0.79727 -0.00033 -0.00045 0.00122 0.00075 -0.79652 D65 -2.27527 -0.00043 0.00032 0.00236 0.00272 -2.27255 D66 1.36469 0.00011 -0.00075 -0.00757 -0.00829 1.35641 D67 -0.04736 0.00019 -0.00012 0.00287 0.00275 -0.04461 D68 -0.00787 0.00010 -0.00063 0.00039 -0.00020 -0.00807 D69 -0.45298 0.00000 -0.00009 0.00342 0.00332 -0.44966 D70 -1.93098 -0.00010 0.00067 0.00456 0.00529 -1.92569 D71 1.70899 0.00044 -0.00039 -0.00537 -0.00571 1.70328 D72 -1.22524 0.00022 -0.00270 -0.00567 -0.00838 -1.23361 D73 -1.18575 0.00013 -0.00321 -0.00815 -0.01133 -1.19708 D74 -1.63086 0.00002 -0.00268 -0.00512 -0.00781 -1.63866 D75 -3.10886 -0.00008 -0.00191 -0.00398 -0.00584 -3.11469 D76 0.53111 0.00047 -0.00298 -0.01391 -0.01684 0.51427 D77 1.66457 -0.00031 -0.00149 -0.00400 -0.00551 1.65905 D78 1.70405 -0.00040 -0.00200 -0.00647 -0.00847 1.69558 D79 1.25895 -0.00050 -0.00146 -0.00344 -0.00494 1.25400 D80 -0.21905 -0.00060 -0.00070 -0.00230 -0.00297 -0.22203 D81 -2.86227 -0.00005 -0.00177 -0.01224 -0.01398 -2.87625 Item Value Threshold Converged? Maximum Force 0.001154 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.020238 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-1.115728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001964 -0.385592 -1.136321 2 1 0 -1.523393 0.388078 -1.668266 3 1 0 -1.401945 -0.627643 -0.170840 4 6 0 -0.286891 -1.334420 -1.836667 5 6 0 0.411386 -2.345940 -1.202804 6 1 0 -0.055360 -1.133701 -2.868260 7 1 0 0.974846 -3.051517 -1.784929 8 1 0 0.079472 -2.707115 -0.248527 9 6 0 0.678761 0.796781 -0.350696 10 1 0 0.126503 1.531580 0.204729 11 1 0 0.988882 1.093447 -1.333543 12 6 0 1.372136 -0.194459 0.313107 13 6 0 2.074426 -1.175047 -0.364103 14 1 0 1.177641 -0.342523 1.360713 15 1 0 2.582219 -1.945479 0.186097 16 1 0 2.494025 -0.956653 -1.327196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073973 0.000000 3 H 1.072720 1.813483 0.000000 4 C 1.379162 2.127039 2.125525 0.000000 5 C 2.417632 3.381549 2.702899 1.382948 0.000000 6 H 2.110768 2.431238 3.057035 1.076141 2.112136 7 H 3.381660 4.252719 3.758934 2.131450 1.074335 8 H 2.710564 3.763649 2.554377 2.130893 1.072968 9 C 2.200011 2.598559 2.527978 2.771752 3.267150 10 H 2.597576 2.745517 2.671975 3.542901 4.134908 11 H 2.487955 2.630800 3.167030 2.788417 3.489982 12 C 2.788140 3.556582 2.849102 2.945066 2.801767 13 C 3.268599 4.133824 3.524509 2.787412 2.200026 14 H 3.314772 4.123599 3.013505 3.654032 3.342521 15 H 4.126549 5.073480 4.211611 3.563252 2.608052 16 H 3.547461 4.250209 4.077253 2.852326 2.506587 6 7 8 9 10 6 H 0.000000 7 H 2.431656 0.000000 8 H 3.058892 1.811308 0.000000 9 C 3.256351 4.117534 3.556244 0.000000 10 H 4.071862 5.067860 4.263120 1.073972 0.000000 11 H 2.899308 4.169493 4.055682 1.072461 1.817124 12 C 3.611235 3.566844 2.880947 1.379840 2.131327 13 C 3.287628 2.597876 2.518022 2.415816 3.382869 14 H 4.475541 4.156301 3.063809 2.115612 2.439969 15 H 4.116419 2.773430 2.651930 3.381019 4.256857 16 H 2.984223 2.627904 3.171389 2.706153 3.760752 11 12 13 14 15 11 H 0.000000 12 C 2.125333 0.000000 13 C 2.695233 1.383250 0.000000 14 H 3.058864 1.075745 2.114784 0.000000 15 H 3.752745 2.132254 1.074309 2.433522 0.000000 16 H 2.543306 2.128420 1.072989 3.055303 1.809865 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 -1.081108 -1.196673 -0.269225 2 1 0 -1.383072 -2.117409 0.193896 3 1 0 -0.909833 -1.250142 -1.326832 4 6 0 -1.435387 0.006071 0.305215 5 6 0 -1.064720 1.220752 -0.242234 6 1 0 -1.777729 -0.002032 1.325419 7 1 0 -1.341863 2.134744 0.249707 8 1 0 -0.908629 1.304099 -1.300510 9 6 0 1.052651 -1.214899 0.266305 10 1 0 1.335529 -2.145758 -0.188556 11 1 0 0.835697 -1.257377 1.315733 12 6 0 1.446509 -0.020289 -0.300919 13 6 0 1.082210 1.200567 0.237761 14 1 0 1.847378 -0.034316 -1.299085 15 1 0 1.386898 2.110409 -0.245450 16 1 0 0.914698 1.284611 1.294256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5636587 3.6616827 2.3288043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7133381507 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614991365 A.U. after 11 cycles Convg = 0.3200D-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 0.007367972 0.004705773 0.003085055 2 1 0.000068963 0.000808749 0.000630211 3 1 0.000040647 0.000567259 0.000291685 4 6 0.001234377 -0.001463966 -0.000089665 5 6 0.009027635 0.007112479 0.004737238 6 1 -0.000668665 -0.000278289 -0.000234796 7 1 0.000083898 -0.000077923 0.000268396 8 1 -0.000045564 0.000190806 0.000058895 9 6 -0.008901309 -0.007019733 -0.003597585 10 1 0.000377283 0.000679732 -0.000518327 11 1 0.000456115 0.001635230 0.000685475 12 6 0.001368497 -0.000376830 0.000214317 13 6 -0.008593171 -0.005527972 -0.004917719 14 1 -0.001429098 -0.000400689 -0.000262675 15 1 -0.000008603 -0.000143377 -0.000103120 16 1 -0.000378976 -0.000411248 -0.000247385 ------------------------------------------------------------------- Cartesian Forces: Max 0.009027635 RMS 0.003308205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003545670 RMS 0.000665694 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.39D-04 DEPred=-1.12D-04 R= 1.24D+00 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 4.0363D+00 2.3763D-01 Trust test= 1.24D+00 RLast= 7.92D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01020 0.01716 0.02114 0.02250 0.02774 Eigenvalues --- 0.02887 0.03295 0.03427 0.03477 0.04224 Eigenvalues --- 0.04826 0.05061 0.05209 0.05407 0.05467 Eigenvalues --- 0.06294 0.06446 0.06742 0.08472 0.08809 Eigenvalues --- 0.09930 0.10272 0.11805 0.12170 0.12500 Eigenvalues --- 0.14836 0.23572 0.26616 0.26925 0.28179 Eigenvalues --- 0.28993 0.29433 0.29951 0.32935 0.35811 Eigenvalues --- 0.36372 0.36459 0.41398 0.45930 0.48331 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 13 12 11 10 RFO step: Lambda=-2.63559971D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78873 -0.69853 -0.24610 0.15589 Iteration 1 RMS(Cart)= 0.00453908 RMS(Int)= 0.00007165 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00006746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006746 Iteration 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02951 0.00024 -0.00071 0.00081 0.00009 2.02961 R2 2.02715 0.00065 0.00020 -0.00003 0.00014 2.02729 R3 2.60624 0.00162 0.00079 0.00118 0.00190 2.60814 R4 4.15742 -0.00355 0.00000 0.00000 -0.00004 4.15738 R5 4.70155 -0.00082 0.01846 0.00651 0.02496 4.72651 R6 5.26882 -0.00164 -0.00935 -0.00008 -0.00932 5.25951 R7 4.77719 -0.00175 -0.00498 -0.00490 -0.00996 4.76722 R8 5.38402 -0.00069 -0.01724 -0.00352 -0.02067 5.36335 R9 2.61339 0.00031 -0.00230 -0.00003 -0.00238 2.61101 R10 2.03361 0.00003 -0.00024 0.00001 -0.00023 2.03338 R11 5.23785 -0.00202 0.00046 0.00321 0.00367 5.24152 R12 5.26934 0.00028 0.02029 0.01318 0.03347 5.30282 R13 5.56537 -0.00126 -0.00930 0.00049 -0.00872 5.55665 R14 5.26744 -0.00112 -0.00211 -0.00059 -0.00272 5.26472 R15 5.39011 -0.00028 -0.01326 -0.00278 -0.01603 5.37409 R16 2.03020 0.00079 -0.00052 0.00011 -0.00043 2.02977 R17 2.02761 0.00027 0.00003 -0.00025 -0.00023 2.02739 R18 4.15745 -0.00276 0.00000 0.00000 -0.00001 4.15743 R19 4.92850 -0.00152 -0.00058 -0.00292 -0.00353 4.92497 R20 4.73676 -0.00150 -0.00688 -0.00065 -0.00755 4.72921 R21 4.90928 -0.00182 -0.00431 0.00097 -0.00333 4.90595 R22 4.75837 -0.00179 -0.00210 -0.00127 -0.00336 4.75501 R23 2.02951 0.00000 -0.00018 0.00031 0.00013 2.02964 R24 2.02666 0.00024 0.00150 -0.00072 0.00079 2.02745 R25 2.60752 0.00123 -0.00073 0.00222 0.00141 2.60893 R26 2.61396 0.00009 -0.00315 0.00075 -0.00235 2.61161 R27 2.03286 0.00006 0.00066 -0.00013 0.00054 2.03340 R28 2.03015 0.00073 -0.00076 0.00031 -0.00044 2.02971 R29 2.02766 0.00046 -0.00001 -0.00022 -0.00021 2.02745 A1 2.01231 -0.00053 0.00460 -0.00391 0.00061 2.01292 A2 2.08957 0.00056 0.00271 0.00342 0.00613 2.09570 A3 1.73212 -0.00033 -0.00941 0.00068 -0.00878 1.72334 A4 1.49170 -0.00031 -0.00865 0.00124 -0.00741 1.48430 A5 2.08878 -0.00020 -0.00181 0.00076 -0.00105 2.08773 A6 2.09885 0.00075 -0.00473 -0.00387 -0.00850 2.09035 A7 0.82179 0.00056 0.00030 0.00023 0.00050 0.82229 A8 2.13205 -0.00040 -0.00355 0.00019 -0.00333 2.12872 A9 2.06011 0.00008 0.00176 -0.00113 0.00063 2.06073 A10 1.70280 -0.00015 -0.00043 -0.00006 -0.00048 1.70232 A11 1.90042 -0.00010 0.00047 -0.00056 -0.00008 1.90034 A12 2.05687 0.00016 0.00270 0.00135 0.00409 2.06096 A13 1.71202 -0.00026 0.00026 -0.00072 -0.00046 1.71157 A14 1.89984 -0.00022 0.00081 -0.00087 -0.00007 1.89977 A15 1.22825 -0.00063 -0.00024 -0.00104 -0.00126 1.22699 A16 1.87083 0.00021 0.00151 0.00271 0.00422 1.87505 A17 1.48281 0.00010 0.00209 0.00351 0.00561 1.48842 A18 2.10174 0.00036 0.00194 0.00343 0.00536 2.10710 A19 1.88967 0.00020 0.00192 0.00187 0.00381 1.89348 A20 1.50751 0.00007 0.00127 0.00177 0.00303 1.51054 A21 0.89909 0.00048 0.00062 -0.00019 0.00043 0.89953 A22 1.00361 0.00051 0.00075 0.00021 0.00097 1.00458 A23 0.75763 0.00038 -0.00009 -0.00028 -0.00043 0.75720 A24 1.00902 0.00046 0.00039 -0.00096 -0.00058 1.00844 A25 0.93525 0.00043 0.00053 -0.00030 0.00025 0.93550 A26 0.75120 0.00026 0.00054 0.00082 0.00135 0.75255 A27 2.09074 -0.00035 0.00325 0.00043 0.00365 2.09439 A28 2.09169 -0.00020 -0.00214 -0.00031 -0.00244 2.08925 A29 2.15562 0.00081 -0.00033 0.00027 -0.00004 2.15558 A30 2.00763 0.00009 0.00056 0.00005 0.00062 2.00825 A31 1.52363 0.00004 -0.00434 -0.00082 -0.00514 1.51849 A32 1.47199 -0.00006 0.00003 0.00129 0.00134 1.47333 A33 1.40558 0.00018 0.00104 0.00016 0.00119 1.40677 A34 2.08028 0.00056 0.00015 -0.00045 -0.00027 2.08001 A35 0.72235 0.00041 0.00095 0.00022 0.00118 0.72353 A36 1.73103 -0.00022 0.00669 -0.00436 0.00231 1.73334 A37 0.82050 0.00072 0.00002 0.00039 0.00039 0.82089 A38 1.49621 -0.00031 0.00777 -0.00544 0.00223 1.49844 A39 2.04775 0.00155 0.01039 0.00422 0.01482 2.06257 A40 2.24488 0.00035 0.00684 -0.00457 0.00222 2.24710 A41 2.01905 -0.00066 -0.00766 -0.00141 -0.00897 2.01008 A42 2.09567 -0.00005 0.00066 0.00074 0.00205 2.09772 A43 2.08781 0.00012 0.00083 0.00123 0.00226 2.09007 A44 1.70037 0.00043 0.00349 -0.00017 0.00326 1.70362 A45 1.92077 -0.00032 -0.00473 -0.00461 -0.00931 1.91146 A46 0.75052 0.00049 0.00162 0.00056 0.00215 0.75267 A47 1.87905 0.00048 0.00282 0.00183 0.00458 1.88364 A48 1.53924 -0.00052 -0.00573 -0.00494 -0.01063 1.52861 A49 2.16005 -0.00016 -0.00272 -0.00665 -0.00935 2.15069 A50 2.12805 -0.00020 0.00440 -0.00186 0.00258 2.13063 A51 2.06748 0.00004 -0.00448 0.00051 -0.00398 2.06350 A52 2.06121 0.00003 0.00048 0.00029 0.00079 2.06201 A53 0.81098 0.00035 0.00075 0.00011 0.00086 0.81184 A54 0.82071 0.00030 -0.00062 0.00002 -0.00061 0.82010 A55 2.25231 0.00049 -0.00020 -0.00165 -0.00186 2.25045 A56 1.75193 -0.00017 -0.00355 -0.00135 -0.00485 1.74708 A57 0.72316 0.00050 0.00055 -0.00001 0.00055 0.72371 A58 2.17112 0.00016 -0.00297 -0.00129 -0.00422 2.16691 A59 1.53295 0.00019 -0.00248 -0.00275 -0.00526 1.52770 A60 1.39147 0.00017 -0.00125 0.00055 -0.00068 1.39079 A61 1.57741 -0.00037 -0.00484 -0.00308 -0.00788 1.56952 A62 1.48533 0.00023 0.00192 -0.00071 0.00118 1.48651 A63 2.06560 0.00066 -0.00307 -0.00005 -0.00310 2.06250 A64 2.09166 -0.00027 0.00327 -0.00048 0.00279 2.09444 A65 2.08713 0.00020 -0.00220 0.00258 0.00030 2.08743 A66 2.00514 -0.00021 0.00241 -0.00042 0.00198 2.00712 D1 3.13249 -0.00071 -0.00659 0.00050 -0.00609 3.12640 D2 0.27487 -0.00010 -0.01110 -0.00138 -0.01246 0.26241 D3 2.28905 0.00007 -0.00833 0.00038 -0.00794 2.28110 D4 1.95231 -0.00004 -0.00860 -0.00003 -0.00861 1.94370 D5 -0.47880 -0.00126 0.00774 0.00012 0.00789 -0.47091 D6 2.94677 -0.00064 0.00324 -0.00176 0.00151 2.94829 D7 -1.32224 -0.00047 0.00601 0.00000 0.00603 -1.31621 D8 -1.65897 -0.00058 0.00574 -0.00041 0.00536 -1.65361 D9 1.01752 -0.00060 -0.00271 -0.00155 -0.00417 1.01336 D10 -1.65949 0.00003 -0.00489 0.00049 -0.00436 -1.66386 D11 2.46671 -0.00010 -0.00538 0.00209 -0.00326 2.46346 D12 -2.04399 -0.00027 -0.00088 0.00228 0.00132 -2.04267 D13 -3.11648 0.00003 -0.00163 -0.00049 -0.00211 -3.11859 D14 0.49745 0.00109 -0.00573 -0.00090 -0.00664 0.49082 D15 -1.22640 0.00044 -0.00533 -0.00108 -0.00640 -1.23280 D16 -0.25836 -0.00060 0.00269 0.00100 0.00372 -0.25464 D17 -2.92761 0.00046 -0.00141 0.00059 -0.00080 -2.92841 D18 1.63171 -0.00019 -0.00102 0.00042 -0.00056 1.63115 D19 -2.25462 -0.00075 -0.00037 -0.00232 -0.00267 -2.25730 D20 1.35931 0.00031 -0.00447 -0.00273 -0.00720 1.35211 D21 -0.36455 -0.00034 -0.00407 -0.00290 -0.00696 -0.37151 D22 -1.90462 -0.00066 -0.00129 -0.00322 -0.00452 -1.90914 D23 1.70931 0.00040 -0.00539 -0.00363 -0.00904 1.70027 D24 -0.01455 -0.00026 -0.00499 -0.00381 -0.00880 -0.02335 D25 -2.26214 -0.00072 0.00099 -0.00227 -0.00127 -2.26341 D26 1.35179 0.00034 -0.00311 -0.00269 -0.00579 1.34599 D27 -0.37207 -0.00031 -0.00272 -0.00286 -0.00556 -0.37763 D28 -1.66320 0.00008 0.00650 -0.00089 0.00564 -1.65756 D29 -2.16832 -0.00003 0.00166 0.00200 0.00377 -2.16456 D30 2.48124 -0.00006 0.00280 -0.00305 -0.00025 2.48099 D31 1.97611 -0.00017 -0.00204 -0.00017 -0.00212 1.97400 D32 -2.05700 0.00012 0.00425 -0.00270 0.00157 -2.05543 D33 -2.56213 0.00001 -0.00059 0.00018 -0.00030 -2.56243 D34 -2.51032 0.00013 0.00367 -0.00270 0.00098 -2.50935 D35 -3.01545 0.00002 -0.00117 0.00018 -0.00089 -3.01634 D36 -0.93286 0.00044 0.00177 -0.00125 0.00055 -0.93231 D37 -1.90815 -0.00021 0.00506 -0.00195 0.00311 -1.90504 D38 -1.22003 -0.00009 -0.00020 0.00229 0.00206 -1.21798 D39 2.42979 -0.00004 0.00225 -0.00251 -0.00025 2.42954 D40 3.11790 0.00008 -0.00301 0.00174 -0.00130 3.11660 D41 1.73631 -0.00030 0.00158 -0.00302 -0.00141 1.73490 D42 2.42442 -0.00019 -0.00368 0.00122 -0.00246 2.42196 D43 -3.11009 -0.00014 0.00217 -0.00403 -0.00183 -3.11192 D44 -2.42197 -0.00003 -0.00309 0.00022 -0.00288 -2.42486 D45 2.68762 0.00015 -0.00536 -0.00013 -0.00548 2.68214 D46 1.67333 -0.00025 -0.00613 -0.00005 -0.00618 1.66715 D47 2.11026 -0.00006 -0.00001 0.00356 0.00356 2.11382 D48 -1.45058 0.00024 -0.00285 -0.00073 -0.00359 -1.45417 D49 -2.46488 -0.00017 -0.00362 -0.00065 -0.00429 -2.46917 D50 -2.02795 0.00003 0.00249 0.00296 0.00545 -2.02250 D51 3.12624 0.00001 -0.00350 -0.00278 -0.00628 3.11997 D52 2.11195 -0.00039 -0.00427 -0.00270 -0.00698 2.10497 D53 2.54888 -0.00020 0.00184 0.00091 0.00277 2.55165 D54 -2.69867 0.00000 -0.00430 -0.00332 -0.00765 -2.70631 D55 2.57022 -0.00040 -0.00507 -0.00324 -0.00835 2.56187 D56 3.00715 -0.00021 0.00104 0.00037 0.00139 3.00855 D57 -1.99263 -0.00022 -0.00463 -0.00149 -0.00609 -1.99872 D58 3.11927 0.00015 0.00908 -0.00364 0.00563 3.12490 D59 0.22747 0.00078 0.00704 0.00118 0.00835 0.23582 D60 -0.46092 -0.00151 -0.00597 -0.00256 -0.00844 -0.46935 D61 2.93046 -0.00088 -0.00800 0.00227 -0.00571 2.92475 D62 -0.39147 -0.00030 0.00065 -0.00360 -0.00292 -0.39439 D63 -0.35494 -0.00034 -0.00129 -0.00593 -0.00720 -0.36214 D64 -0.79652 -0.00046 0.00110 -0.00287 -0.00174 -0.79826 D65 -2.27255 -0.00051 0.00191 -0.00030 0.00160 -2.27095 D66 1.35641 0.00016 -0.00670 -0.00404 -0.01073 1.34568 D67 -0.04461 -0.00006 0.00252 -0.00442 -0.00189 -0.04649 D68 -0.00807 -0.00009 0.00058 -0.00675 -0.00617 -0.01424 D69 -0.44966 -0.00022 0.00297 -0.00369 -0.00071 -0.45036 D70 -1.92569 -0.00027 0.00378 -0.00113 0.00263 -1.92306 D71 1.70328 0.00040 -0.00483 -0.00487 -0.00970 1.69357 D72 -1.23361 0.00023 -0.00385 -0.00440 -0.00830 -1.24191 D73 -1.19708 0.00020 -0.00579 -0.00673 -0.01258 -1.20966 D74 -1.63866 0.00008 -0.00340 -0.00367 -0.00711 -1.64578 D75 -3.11469 0.00002 -0.00260 -0.00110 -0.00378 -3.11847 D76 0.51427 0.00070 -0.01121 -0.00484 -0.01611 0.49816 D77 1.65905 -0.00040 -0.00253 -0.00917 -0.01167 1.64738 D78 1.69558 -0.00043 -0.00447 -0.01150 -0.01596 1.67963 D79 1.25400 -0.00055 -0.00208 -0.00844 -0.01049 1.24351 D80 -0.22203 -0.00061 -0.00127 -0.00588 -0.00716 -0.22918 D81 -2.87625 0.00007 -0.00988 -0.00962 -0.01949 -2.89574 Item Value Threshold Converged? Maximum Force 0.000855 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.027341 0.001800 NO RMS Displacement 0.004540 0.001200 NO Predicted change in Energy=-6.509818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000560 -0.388106 -1.137531 2 1 0 -1.519030 0.391665 -1.663524 3 1 0 -1.394909 -0.629535 -0.169497 4 6 0 -0.284135 -1.337081 -1.838281 5 6 0 0.411582 -2.346408 -1.200869 6 1 0 -0.056421 -1.138927 -2.871089 7 1 0 0.976148 -3.056006 -1.776581 8 1 0 0.078403 -2.699680 -0.244214 9 6 0 0.677360 0.797630 -0.351030 10 1 0 0.125423 1.532489 0.204767 11 1 0 0.994822 1.107915 -1.327765 12 6 0 1.368909 -0.197702 0.310095 13 6 0 2.075581 -1.173951 -0.366285 14 1 0 1.164889 -0.351108 1.355409 15 1 0 2.584388 -1.945297 0.181239 16 1 0 2.488291 -0.956098 -1.332351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074023 0.000000 3 H 1.072795 1.813939 0.000000 4 C 1.380170 2.131683 2.125860 0.000000 5 C 2.415182 3.382065 2.697182 1.381686 0.000000 6 H 2.111956 2.437243 3.057717 1.076017 2.113450 7 H 3.381338 4.257363 3.753983 2.132328 1.074108 8 H 2.702878 3.758012 2.541993 2.128182 1.072846 9 C 2.199992 2.590671 2.522707 2.773694 3.267696 10 H 2.599671 2.737922 2.669426 3.546296 4.135643 11 H 2.501163 2.635375 3.173504 2.806129 3.505512 12 C 2.783210 3.547213 2.838165 2.940452 2.795787 13 C 3.267264 4.129796 3.518439 2.785972 2.200018 14 H 3.302315 4.107199 2.992561 3.643002 3.329151 15 H 4.125027 5.069772 4.205835 3.560450 2.606184 16 H 3.540148 4.240845 4.066708 2.843846 2.502592 6 7 8 9 10 6 H 0.000000 7 H 2.437076 0.000000 8 H 3.058530 1.811371 0.000000 9 C 3.261807 4.119706 3.549836 0.000000 10 H 4.078042 5.069888 4.256178 1.074041 0.000000 11 H 2.921517 4.188081 4.063458 1.072879 1.812394 12 C 3.610735 3.560672 2.869244 1.380584 2.133287 13 C 3.289484 2.596116 2.516242 2.417103 3.384381 14 H 4.469401 4.142639 3.042209 2.114052 2.439755 15 H 4.115922 2.766436 2.651427 3.382856 4.259349 16 H 2.979380 2.625553 3.167283 2.705185 3.760179 11 12 13 14 15 11 H 0.000000 12 C 2.127713 0.000000 13 C 2.701740 1.382005 0.000000 14 H 3.058936 1.076028 2.114394 0.000000 15 H 3.758446 2.132623 1.074077 2.436204 0.000000 16 H 2.547670 2.127395 1.072881 3.056380 1.810719 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 -1.070110 -1.204610 -0.268447 2 1 0 -1.354683 -2.131695 0.193131 3 1 0 -0.893600 -1.253324 -1.325500 4 6 0 -1.434776 -0.004597 0.307622 5 6 0 -1.074768 1.210433 -0.242971 6 1 0 -1.780714 -0.016452 1.326445 7 1 0 -1.357690 2.125370 0.243398 8 1 0 -0.916068 1.288453 -1.301143 9 6 0 1.064325 -1.207103 0.264609 10 1 0 1.356163 -2.134924 -0.190958 11 1 0 0.863406 -1.258952 1.317231 12 6 0 1.441680 -0.006273 -0.302508 13 6 0 1.071641 1.209861 0.239736 14 1 0 1.831682 -0.017260 -1.305312 15 1 0 1.366004 2.124120 -0.241015 16 1 0 0.897554 1.288396 1.295481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624989 3.6677266 2.3320021 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7833129018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615090083 A.U. after 11 cycles Convg = 0.4617D-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 0.008873519 0.005827968 0.003510458 2 1 -0.000256164 0.000044742 0.000199541 3 1 -0.000329060 0.000451436 0.000018784 4 6 -0.000202640 -0.000715201 -0.000360863 5 6 0.008780471 0.006519062 0.004751502 6 1 -0.000371481 -0.000279269 -0.000163326 7 1 0.000046014 -0.000096410 0.000053867 8 1 0.000048203 -0.000062145 0.000094277 9 6 -0.008664750 -0.006736682 -0.004110443 10 1 0.000117481 0.000120780 0.000084269 11 1 0.000277694 0.000572305 0.000414175 12 6 0.001348481 0.000533281 0.001052714 13 6 -0.008855969 -0.005394155 -0.005223437 14 1 -0.000918439 -0.000426810 -0.000312910 15 1 -0.000014254 -0.000153292 0.000023542 16 1 0.000120895 -0.000205611 -0.000032151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008873519 RMS 0.003371970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003580156 RMS 0.000639937 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.87D-05 DEPred=-6.51D-05 R= 1.52D+00 SS= 1.41D+00 RLast= 8.69D-02 DXNew= 4.0363D+00 2.6074D-01 Trust test= 1.52D+00 RLast= 8.69D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00885 0.01404 0.02119 0.02215 0.02742 Eigenvalues --- 0.03010 0.03289 0.03405 0.03457 0.04133 Eigenvalues --- 0.04817 0.05084 0.05226 0.05370 0.05440 Eigenvalues --- 0.06168 0.06388 0.06887 0.08342 0.09070 Eigenvalues --- 0.09948 0.10228 0.11337 0.12248 0.12428 Eigenvalues --- 0.14750 0.23892 0.26575 0.26889 0.28165 Eigenvalues --- 0.29031 0.29464 0.29994 0.32912 0.35812 Eigenvalues --- 0.36382 0.36478 0.41403 0.45811 0.48367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 14 13 12 11 10 RFO step: Lambda=-1.08815463D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84184 -1.21468 0.31715 0.11313 -0.05744 Iteration 1 RMS(Cart)= 0.00417719 RMS(Int)= 0.00003581 Iteration 2 RMS(Cart)= 0.00001613 RMS(Int)= 0.00002978 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002978 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02961 0.00006 0.00043 -0.00039 0.00004 2.02965 R2 2.02729 0.00069 0.00003 0.00022 0.00026 2.02755 R3 2.60814 0.00117 0.00131 -0.00155 -0.00021 2.60793 R4 4.15738 -0.00358 -0.00003 0.00000 0.00000 4.15738 R5 4.72651 -0.00119 0.01253 0.00508 0.01761 4.74413 R6 5.25951 -0.00159 -0.00241 0.00027 -0.00219 5.25731 R7 4.76722 -0.00179 -0.00570 -0.00232 -0.00796 4.75927 R8 5.36335 -0.00054 -0.00708 0.00278 -0.00433 5.35902 R9 2.61101 0.00064 -0.00093 -0.00014 -0.00106 2.60995 R10 2.03338 0.00003 -0.00006 0.00000 -0.00006 2.03332 R11 5.24152 -0.00208 0.00327 0.00301 0.00629 5.24781 R12 5.30282 -0.00020 0.01999 0.01229 0.03226 5.33507 R13 5.55665 -0.00096 -0.00194 0.00138 -0.00061 5.55604 R14 5.26472 -0.00102 -0.00072 0.00039 -0.00034 5.26438 R15 5.37409 -0.00014 -0.00600 0.00044 -0.00556 5.36853 R16 2.02977 0.00076 -0.00011 0.00005 -0.00005 2.02972 R17 2.02739 0.00031 -0.00020 0.00012 -0.00008 2.02731 R18 4.15743 -0.00263 -0.00001 0.00000 -0.00001 4.15742 R19 4.92497 -0.00148 -0.00229 -0.00213 -0.00442 4.92055 R20 4.72921 -0.00131 -0.00293 0.00175 -0.00116 4.72805 R21 4.90595 -0.00162 -0.00120 0.00019 -0.00101 4.90493 R22 4.75501 -0.00166 -0.00145 -0.00022 -0.00167 4.75333 R23 2.02964 0.00007 0.00024 -0.00010 0.00014 2.02978 R24 2.02745 0.00031 0.00001 0.00051 0.00057 2.02802 R25 2.60893 0.00092 0.00154 -0.00250 -0.00090 2.60802 R26 2.61161 0.00030 -0.00043 -0.00041 -0.00086 2.61075 R27 2.03340 -0.00007 0.00015 -0.00021 -0.00005 2.03335 R28 2.02971 0.00079 0.00004 -0.00001 0.00003 2.02975 R29 2.02745 0.00041 -0.00013 -0.00009 -0.00023 2.02722 A1 2.01292 -0.00035 -0.00210 0.00030 -0.00180 2.01112 A2 2.09570 0.00012 0.00425 -0.00259 0.00166 2.09736 A3 1.72334 -0.00001 -0.00374 0.00162 -0.00211 1.72123 A4 1.48430 -0.00010 -0.00311 -0.00045 -0.00356 1.48074 A5 2.08773 -0.00011 0.00022 0.00133 0.00155 2.08928 A6 2.09035 0.00078 -0.00482 -0.00210 -0.00698 2.08337 A7 0.82229 0.00049 0.00020 -0.00073 -0.00053 0.82176 A8 2.12872 -0.00038 -0.00105 0.00005 -0.00101 2.12771 A9 2.06073 0.00007 -0.00050 -0.00024 -0.00074 2.06000 A10 1.70232 -0.00020 -0.00023 -0.00042 -0.00067 1.70165 A11 1.90034 -0.00017 -0.00027 -0.00131 -0.00161 1.89873 A12 2.06096 0.00013 0.00211 0.00016 0.00225 2.06321 A13 1.71157 -0.00029 -0.00075 -0.00179 -0.00254 1.70902 A14 1.89977 -0.00029 -0.00058 -0.00172 -0.00233 1.89744 A15 1.22699 -0.00058 -0.00111 -0.00116 -0.00228 1.22472 A16 1.87505 0.00021 0.00270 0.00299 0.00568 1.88072 A17 1.48842 0.00008 0.00366 0.00351 0.00718 1.49560 A18 2.10710 0.00032 0.00321 0.00191 0.00511 2.11221 A19 1.89348 0.00015 0.00205 0.00065 0.00269 1.89617 A20 1.51054 0.00004 0.00177 0.00069 0.00247 1.51301 A21 0.89953 0.00042 0.00005 -0.00084 -0.00080 0.89873 A22 1.00458 0.00045 0.00060 -0.00053 0.00005 1.00464 A23 0.75720 0.00030 -0.00043 -0.00123 -0.00167 0.75553 A24 1.00844 0.00035 -0.00060 -0.00146 -0.00208 1.00636 A25 0.93550 0.00032 0.00026 -0.00101 -0.00076 0.93474 A26 0.75255 0.00025 0.00081 -0.00005 0.00076 0.75331 A27 2.09439 -0.00047 0.00135 -0.00045 0.00091 2.09530 A28 2.08925 -0.00005 -0.00099 0.00049 -0.00050 2.08875 A29 2.15558 0.00071 0.00034 0.00058 0.00090 2.15648 A30 2.00825 0.00009 0.00027 -0.00011 0.00015 2.00841 A31 1.51849 0.00015 -0.00228 -0.00060 -0.00288 1.51560 A32 1.47333 -0.00003 0.00063 0.00076 0.00140 1.47473 A33 1.40677 0.00013 0.00055 0.00017 0.00073 1.40750 A34 2.08001 0.00053 -0.00016 -0.00027 -0.00045 2.07955 A35 0.72353 0.00040 0.00048 0.00005 0.00052 0.72405 A36 1.73334 -0.00024 -0.00012 -0.00236 -0.00246 1.73088 A37 0.82089 0.00067 0.00033 -0.00011 0.00022 0.82112 A38 1.49844 -0.00042 -0.00087 -0.00474 -0.00557 1.49287 A39 2.06257 0.00137 0.00757 0.00278 0.01025 2.07282 A40 2.24710 0.00022 -0.00031 -0.00322 -0.00352 2.24358 A41 2.01008 -0.00031 -0.00490 0.00054 -0.00440 2.00568 A42 2.09772 -0.00023 0.00135 -0.00113 -0.00003 2.09769 A43 2.09007 -0.00002 0.00168 0.00008 0.00167 2.09174 A44 1.70362 0.00025 0.00089 -0.00065 0.00025 1.70388 A45 1.91146 -0.00015 -0.00526 -0.00307 -0.00835 1.90311 A46 0.75267 0.00041 0.00090 -0.00023 0.00068 0.75335 A47 1.88364 0.00033 0.00231 0.00081 0.00314 1.88677 A48 1.52861 -0.00035 -0.00577 -0.00312 -0.00889 1.51972 A49 2.15069 -0.00006 -0.00635 -0.00519 -0.01156 2.13913 A50 2.13063 -0.00034 0.00027 0.00002 0.00027 2.13089 A51 2.06350 0.00013 -0.00138 -0.00076 -0.00212 2.06138 A52 2.06201 0.00006 0.00031 -0.00035 -0.00008 2.06193 A53 0.81184 0.00036 0.00029 -0.00018 0.00011 0.81195 A54 0.82010 0.00039 -0.00030 0.00009 -0.00020 0.81990 A55 2.25045 0.00050 -0.00136 -0.00128 -0.00265 2.24780 A56 1.74708 -0.00007 -0.00219 -0.00076 -0.00297 1.74411 A57 0.72371 0.00048 0.00022 0.00000 0.00022 0.72393 A58 2.16691 0.00023 -0.00189 -0.00069 -0.00263 2.16428 A59 1.52770 0.00020 -0.00285 -0.00171 -0.00456 1.52314 A60 1.39079 0.00019 -0.00018 0.00149 0.00131 1.39210 A61 1.56952 -0.00024 -0.00401 -0.00163 -0.00565 1.56388 A62 1.48651 0.00012 0.00013 -0.00072 -0.00058 1.48593 A63 2.06250 0.00070 -0.00119 0.00116 -0.00003 2.06247 A64 2.09444 -0.00031 0.00039 -0.00027 0.00012 2.09456 A65 2.08743 0.00021 0.00161 0.00078 0.00240 2.08983 A66 2.00712 -0.00021 0.00037 -0.00001 0.00034 2.00746 D1 3.12640 -0.00048 -0.00332 -0.00147 -0.00479 3.12161 D2 0.26241 0.00022 -0.00587 -0.00138 -0.00725 0.25516 D3 2.28110 0.00030 -0.00377 -0.00097 -0.00475 2.27636 D4 1.94370 0.00020 -0.00410 -0.00139 -0.00550 1.93820 D5 -0.47091 -0.00141 0.00199 -0.00374 -0.00175 -0.47265 D6 2.94829 -0.00071 -0.00057 -0.00364 -0.00421 2.94408 D7 -1.31621 -0.00063 0.00154 -0.00324 -0.00170 -1.31791 D8 -1.65361 -0.00074 0.00121 -0.00366 -0.00246 -1.65607 D9 1.01336 -0.00013 -0.00241 0.00691 0.00450 1.01786 D10 -1.66386 0.00019 -0.00205 -0.00117 -0.00323 -1.66709 D11 2.46346 0.00005 -0.00077 0.00077 -0.00001 2.46345 D12 -2.04267 -0.00024 0.00214 0.00421 0.00636 -2.03631 D13 -3.11859 0.00011 -0.00051 0.00074 0.00023 -3.11836 D14 0.49082 0.00112 -0.00212 0.00094 -0.00117 0.48964 D15 -1.23280 0.00050 -0.00235 -0.00006 -0.00241 -1.23522 D16 -0.25464 -0.00060 0.00166 0.00058 0.00224 -0.25240 D17 -2.92841 0.00041 0.00005 0.00079 0.00084 -2.92758 D18 1.63115 -0.00021 -0.00018 -0.00021 -0.00040 1.63074 D19 -2.25730 -0.00071 -0.00195 -0.00190 -0.00383 -2.26113 D20 1.35211 0.00029 -0.00355 -0.00170 -0.00524 1.34687 D21 -0.37151 -0.00033 -0.00379 -0.00270 -0.00648 -0.37799 D22 -1.90914 -0.00058 -0.00321 -0.00271 -0.00592 -1.91506 D23 1.70027 0.00043 -0.00482 -0.00250 -0.00733 1.69295 D24 -0.02335 -0.00019 -0.00505 -0.00350 -0.00857 -0.03192 D25 -2.26341 -0.00070 -0.00123 -0.00108 -0.00231 -2.26573 D26 1.34599 0.00031 -0.00284 -0.00088 -0.00372 1.34228 D27 -0.37763 -0.00031 -0.00307 -0.00188 -0.00496 -0.38259 D28 -1.65756 0.00003 0.00113 -0.00207 -0.00096 -1.65852 D29 -2.16456 0.00006 0.00206 0.00452 0.00652 -2.15803 D30 2.48099 -0.00006 -0.00186 -0.00253 -0.00439 2.47660 D31 1.97400 -0.00003 -0.00092 0.00406 0.00310 1.97709 D32 -2.05543 0.00005 -0.00124 -0.00409 -0.00532 -2.06076 D33 -2.56243 0.00008 -0.00030 0.00250 0.00216 -2.56027 D34 -2.50935 0.00006 -0.00130 -0.00415 -0.00544 -2.51479 D35 -3.01634 0.00010 -0.00036 0.00244 0.00204 -3.01430 D36 -0.93231 0.00054 -0.00092 -0.00187 -0.00281 -0.93512 D37 -1.90504 -0.00021 -0.00011 -0.00170 -0.00181 -1.90685 D38 -1.21798 -0.00008 0.00186 0.00205 0.00392 -1.21406 D39 2.42954 -0.00003 -0.00154 -0.00102 -0.00256 2.42699 D40 3.11660 0.00010 0.00044 0.00273 0.00318 3.11978 D41 1.73490 -0.00016 -0.00265 -0.00306 -0.00574 1.72916 D42 2.42196 -0.00003 -0.00067 0.00068 -0.00001 2.42195 D43 -3.11192 -0.00013 -0.00256 -0.00363 -0.00619 -3.11811 D44 -2.42486 0.00001 -0.00058 0.00012 -0.00046 -2.42532 D45 2.68214 0.00021 -0.00169 0.00071 -0.00098 2.68117 D46 1.66715 -0.00011 -0.00202 0.00066 -0.00135 1.66579 D47 2.11382 -0.00003 0.00266 0.00300 0.00565 2.11947 D48 -1.45417 0.00025 -0.00160 0.00048 -0.00112 -1.45529 D49 -2.46917 -0.00007 -0.00193 0.00043 -0.00149 -2.47066 D50 -2.02250 0.00001 0.00275 0.00277 0.00551 -2.01698 D51 3.11997 0.00000 -0.00357 -0.00271 -0.00627 3.11370 D52 2.10497 -0.00032 -0.00390 -0.00276 -0.00664 2.09833 D53 2.55165 -0.00024 0.00078 -0.00043 0.00036 2.55201 D54 -2.70631 0.00007 -0.00446 -0.00279 -0.00727 -2.71359 D55 2.56187 -0.00025 -0.00479 -0.00284 -0.00764 2.55423 D56 3.00855 -0.00017 -0.00011 -0.00050 -0.00064 3.00791 D57 -1.99872 -0.00016 -0.00257 -0.00186 -0.00442 -2.00314 D58 3.12490 -0.00004 0.00124 -0.00392 -0.00276 3.12214 D59 0.23582 0.00064 0.00493 0.00111 0.00598 0.24180 D60 -0.46935 -0.00152 -0.00566 -0.00505 -0.01075 -0.48010 D61 2.92475 -0.00084 -0.00196 -0.00002 -0.00201 2.92274 D62 -0.39439 -0.00038 -0.00263 -0.00251 -0.00514 -0.39953 D63 -0.36214 -0.00036 -0.00514 -0.00375 -0.00887 -0.37101 D64 -0.79826 -0.00055 -0.00187 -0.00215 -0.00400 -0.80227 D65 -2.27095 -0.00057 0.00033 -0.00038 -0.00004 -2.27100 D66 1.34568 0.00021 -0.00540 -0.00156 -0.00698 1.33870 D67 -0.04649 -0.00017 -0.00281 -0.00340 -0.00622 -0.05271 D68 -0.01424 -0.00015 -0.00531 -0.00464 -0.00995 -0.02419 D69 -0.45036 -0.00034 -0.00204 -0.00304 -0.00508 -0.45544 D70 -1.92306 -0.00036 0.00016 -0.00127 -0.00112 -1.92418 D71 1.69357 0.00042 -0.00558 -0.00245 -0.00806 1.68552 D72 -1.24191 0.00030 -0.00437 -0.00173 -0.00607 -1.24798 D73 -1.20966 0.00032 -0.00687 -0.00296 -0.00980 -1.21946 D74 -1.64578 0.00013 -0.00360 -0.00136 -0.00494 -1.65071 D75 -3.11847 0.00011 -0.00140 0.00040 -0.00098 -3.11945 D76 0.49816 0.00089 -0.00713 -0.00078 -0.00791 0.49025 D77 1.64738 -0.00038 -0.00827 -0.00681 -0.01510 1.63228 D78 1.67963 -0.00036 -0.01078 -0.00805 -0.01882 1.66080 D79 1.24351 -0.00054 -0.00750 -0.00645 -0.01396 1.22955 D80 -0.22918 -0.00057 -0.00531 -0.00468 -0.01000 -0.23918 D81 -2.89574 0.00022 -0.01104 -0.00586 -0.01693 -2.91268 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.023226 0.001800 NO RMS Displacement 0.004178 0.001200 NO Predicted change in Energy=-2.641425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998535 -0.388214 -1.140144 2 1 0 -1.514366 0.393126 -1.666447 3 1 0 -1.393497 -0.624804 -0.171012 4 6 0 -0.283877 -1.340162 -1.838444 5 6 0 0.411610 -2.346589 -1.197417 6 1 0 -0.060131 -1.146375 -2.872916 7 1 0 0.975552 -3.059470 -1.769620 8 1 0 0.079465 -2.694161 -0.238363 9 6 0 0.677183 0.797648 -0.349152 10 1 0 0.121587 1.528253 0.208745 11 1 0 1.000139 1.120205 -1.320426 12 6 0 1.368873 -0.199034 0.308786 13 6 0 2.077403 -1.171677 -0.369908 14 1 0 1.156306 -0.360422 1.351161 15 1 0 2.587168 -1.943936 0.175468 16 1 0 2.485861 -0.954590 -1.337816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074043 0.000000 3 H 1.072933 1.813041 0.000000 4 C 1.380060 2.132597 2.126810 0.000000 5 C 2.413922 3.381628 2.697492 1.381127 0.000000 6 H 2.111377 2.437299 3.057808 1.075988 2.114320 7 H 3.380661 4.258022 3.754403 2.132350 1.074080 8 H 2.700497 3.756469 2.540943 2.127343 1.072805 9 C 2.199993 2.588782 2.518495 2.777023 3.267463 10 H 2.597503 2.735179 2.659952 3.547279 4.132288 11 H 2.510484 2.640286 3.177373 2.823198 3.518546 12 C 2.782051 3.544751 2.835872 2.940128 2.792310 13 C 3.266263 4.126793 3.519342 2.785790 2.200013 14 H 3.294042 4.099546 2.981342 3.634225 3.315823 15 H 4.124121 5.067256 4.207832 3.558551 2.603843 16 H 3.535658 4.233929 4.064432 2.840905 2.501978 6 7 8 9 10 6 H 0.000000 7 H 2.439228 0.000000 8 H 3.058757 1.811400 0.000000 9 C 3.269900 4.121179 3.544330 0.000000 10 H 4.084519 5.068569 4.246229 1.074113 0.000000 11 H 2.944789 4.203815 4.070367 1.073181 1.810172 12 C 3.614240 3.557607 2.861399 1.380106 2.132897 13 C 3.291616 2.595579 2.515356 2.416462 3.383737 14 H 4.465452 4.129989 3.022005 2.112285 2.437795 15 H 4.115451 2.761357 2.650032 3.382241 4.258673 16 H 2.979159 2.626405 3.166330 2.705387 3.761138 11 12 13 14 15 11 H 0.000000 12 C 2.128541 0.000000 13 C 2.704941 1.381548 0.000000 14 H 3.058434 1.076000 2.113914 0.000000 15 H 3.761027 2.132299 1.074095 2.436624 0.000000 16 H 2.551950 2.128339 1.072759 3.057998 1.810828 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 -1.065674 -1.208051 -0.264934 2 1 0 -1.343828 -2.136010 0.198843 3 1 0 -0.887286 -1.260332 -1.321642 4 6 0 -1.435896 -0.008179 0.307611 5 6 0 -1.077915 1.205761 -0.245301 6 1 0 -1.786666 -0.020198 1.324747 7 1 0 -1.364092 2.121792 0.237022 8 1 0 -0.915594 1.280386 -1.303126 9 6 0 1.070322 -1.203433 0.261819 10 1 0 1.362272 -2.128776 -0.198860 11 1 0 0.883034 -1.262946 1.316854 12 6 0 1.440041 0.000140 -0.303345 13 6 0 1.067164 1.212954 0.243206 14 1 0 1.818126 -0.007726 -1.310701 15 1 0 1.356461 2.129732 -0.235862 16 1 0 0.889316 1.288930 1.298388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5638171 3.6688830 2.3330472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8185614572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615136868 A.U. after 11 cycles Convg = 0.3653D-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 0.008865723 0.006672137 0.004014403 2 1 -0.000357042 -0.000187498 -0.000024501 3 1 -0.000279714 0.000244353 -0.000121464 4 6 -0.000441921 -0.000387751 -0.000588874 5 6 0.008851125 0.006105177 0.004632668 6 1 -0.000110082 -0.000341146 -0.000102151 7 1 0.000001540 -0.000127654 0.000010948 8 1 0.000074318 -0.000126661 0.000102195 9 6 -0.008881578 -0.005649749 -0.004516178 10 1 0.000074203 -0.000024952 0.000302216 11 1 0.000046329 -0.000099292 0.000238731 12 6 0.001150779 0.000103236 0.001068469 13 6 -0.008879610 -0.005828360 -0.004932092 14 1 -0.000430203 -0.000339453 -0.000148196 15 1 -0.000011878 -0.000146613 -0.000004601 16 1 0.000328013 0.000134228 0.000068429 ------------------------------------------------------------------- Cartesian Forces: Max 0.008881578 RMS 0.003381829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003651156 RMS 0.000644652 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.68D-05 DEPred=-2.64D-05 R= 1.77D+00 SS= 1.41D+00 RLast= 7.32D-02 DXNew= 4.0363D+00 2.1958D-01 Trust test= 1.77D+00 RLast= 7.32D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00595 0.01177 0.02081 0.02210 0.02737 Eigenvalues --- 0.03234 0.03282 0.03431 0.03804 0.04062 Eigenvalues --- 0.04780 0.04976 0.05226 0.05359 0.05461 Eigenvalues --- 0.05994 0.06380 0.06987 0.08177 0.09105 Eigenvalues --- 0.09924 0.10231 0.11613 0.12163 0.12577 Eigenvalues --- 0.14447 0.24305 0.26447 0.26955 0.28126 Eigenvalues --- 0.29121 0.29707 0.30020 0.32952 0.35839 Eigenvalues --- 0.36376 0.36475 0.41402 0.46029 0.48591 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 15 14 13 12 11 RFO step: Lambda=-7.54194275D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72966 -0.73951 -0.12941 0.12026 0.01900 Iteration 1 RMS(Cart)= 0.00412399 RMS(Int)= 0.00002122 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00001397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001397 Iteration 1 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02965 0.00005 0.00022 0.00032 0.00055 2.03019 R2 2.02755 0.00057 0.00012 -0.00009 0.00006 2.02761 R3 2.60793 0.00148 -0.00022 0.00237 0.00218 2.61011 R4 4.15738 -0.00365 0.00000 0.00000 0.00001 4.15739 R5 4.74413 -0.00140 0.00995 -0.00017 0.00980 4.75392 R6 5.25731 -0.00147 0.00128 0.00087 0.00212 5.25944 R7 4.75927 -0.00175 -0.00446 -0.00276 -0.00719 4.75207 R8 5.35902 -0.00044 0.00244 0.00026 0.00270 5.36172 R9 2.60995 0.00093 -0.00039 0.00013 -0.00027 2.60968 R10 2.03332 0.00001 0.00003 0.00001 0.00004 2.03337 R11 5.24781 -0.00196 0.00480 0.00385 0.00864 5.25645 R12 5.33507 -0.00044 0.02148 0.00578 0.02725 5.36232 R13 5.55604 -0.00094 0.00228 -0.00004 0.00222 5.55825 R14 5.26438 -0.00097 0.00071 -0.00054 0.00016 5.26454 R15 5.36853 -0.00012 -0.00048 -0.00166 -0.00213 5.36640 R16 2.02972 0.00074 0.00004 0.00013 0.00016 2.02988 R17 2.02731 0.00035 -0.00008 0.00005 -0.00003 2.02727 R18 4.15742 -0.00264 -0.00001 0.00000 0.00000 4.15742 R19 4.92055 -0.00150 -0.00264 -0.00250 -0.00515 4.91540 R20 4.72805 -0.00120 0.00038 0.00136 0.00176 4.72982 R21 4.90493 -0.00157 -0.00061 0.00041 -0.00019 4.90475 R22 4.75333 -0.00163 -0.00043 -0.00100 -0.00142 4.75192 R23 2.02978 0.00010 0.00022 0.00016 0.00038 2.03016 R24 2.02802 0.00027 0.00021 -0.00023 -0.00001 2.02801 R25 2.60802 0.00142 -0.00069 0.00275 0.00208 2.61010 R26 2.61075 0.00039 -0.00002 -0.00031 -0.00033 2.61042 R27 2.03335 -0.00001 -0.00014 0.00019 0.00005 2.03340 R28 2.02975 0.00079 0.00020 0.00000 0.00021 2.02995 R29 2.02722 0.00043 -0.00015 0.00014 -0.00002 2.02720 A1 2.01112 -0.00012 -0.00287 -0.00037 -0.00324 2.00788 A2 2.09736 -0.00004 0.00159 -0.00071 0.00089 2.09824 A3 1.72123 0.00005 -0.00087 0.00377 0.00288 1.72411 A4 1.48074 -0.00003 -0.00211 0.00283 0.00073 1.48147 A5 2.08928 -0.00023 0.00157 -0.00041 0.00118 2.09046 A6 2.08337 0.00090 -0.00410 -0.00167 -0.00581 2.07756 A7 0.82176 0.00053 -0.00057 0.00021 -0.00034 0.82142 A8 2.12771 -0.00033 0.00001 0.00102 0.00102 2.12873 A9 2.06000 0.00009 -0.00113 0.00018 -0.00093 2.05907 A10 1.70165 -0.00016 -0.00039 0.00023 -0.00019 1.70146 A11 1.89873 -0.00018 -0.00115 -0.00099 -0.00217 1.89656 A12 2.06321 0.00007 0.00112 -0.00103 0.00010 2.06331 A13 1.70902 -0.00016 -0.00217 -0.00018 -0.00234 1.70668 A14 1.89744 -0.00022 -0.00199 -0.00022 -0.00223 1.89521 A15 1.22472 -0.00054 -0.00177 -0.00062 -0.00239 1.22233 A16 1.88072 0.00015 0.00366 0.00265 0.00631 1.88703 A17 1.49560 0.00003 0.00472 0.00306 0.00778 1.50338 A18 2.11221 0.00028 0.00287 0.00197 0.00484 2.11705 A19 1.89617 0.00011 0.00131 0.00027 0.00159 1.89776 A20 1.51301 0.00000 0.00134 0.00016 0.00151 1.51452 A21 0.89873 0.00053 -0.00073 0.00020 -0.00052 0.89820 A22 1.00464 0.00049 0.00008 -0.00010 -0.00001 1.00463 A23 0.75553 0.00035 -0.00136 -0.00009 -0.00146 0.75407 A24 1.00636 0.00042 -0.00152 -0.00031 -0.00183 1.00454 A25 0.93474 0.00032 -0.00027 -0.00052 -0.00078 0.93396 A26 0.75331 0.00023 0.00039 0.00000 0.00040 0.75371 A27 2.09530 -0.00045 -0.00009 -0.00008 -0.00017 2.09513 A28 2.08875 -0.00006 0.00009 0.00052 0.00062 2.08937 A29 2.15648 0.00066 0.00094 0.00010 0.00103 2.15751 A30 2.00841 0.00009 0.00003 -0.00014 -0.00011 2.00830 A31 1.51560 0.00018 -0.00138 -0.00081 -0.00220 1.51341 A32 1.47473 0.00005 0.00037 0.00116 0.00152 1.47625 A33 1.40750 0.00014 0.00038 0.00000 0.00037 1.40788 A34 2.07955 0.00054 -0.00019 -0.00054 -0.00072 2.07883 A35 0.72405 0.00042 0.00013 0.00022 0.00035 0.72440 A36 1.73088 -0.00024 -0.00109 -0.00017 -0.00124 1.72963 A37 0.82112 0.00067 0.00014 0.00011 0.00025 0.82137 A38 1.49287 -0.00037 -0.00381 -0.00150 -0.00530 1.48757 A39 2.07282 0.00128 0.00567 0.00017 0.00579 2.07861 A40 2.24358 0.00028 -0.00192 -0.00022 -0.00215 2.24143 A41 2.00568 -0.00011 -0.00284 0.00124 -0.00160 2.00407 A42 2.09769 -0.00017 -0.00070 -0.00014 -0.00086 2.09683 A43 2.09174 -0.00023 0.00126 -0.00080 0.00043 2.09217 A44 1.70388 0.00031 -0.00066 0.00029 -0.00039 1.70349 A45 1.90311 -0.00006 -0.00476 -0.00198 -0.00674 1.89637 A46 0.75335 0.00041 0.00000 0.00030 0.00031 0.75366 A47 1.88677 0.00034 0.00147 0.00139 0.00283 1.88960 A48 1.51972 -0.00023 -0.00482 -0.00201 -0.00678 1.51294 A49 2.13913 0.00005 -0.00755 -0.00366 -0.01122 2.12791 A50 2.13089 -0.00028 -0.00037 0.00020 -0.00016 2.13073 A51 2.06138 0.00014 -0.00095 -0.00021 -0.00118 2.06020 A52 2.06193 0.00000 -0.00025 -0.00053 -0.00085 2.06108 A53 0.81195 0.00041 -0.00012 0.00005 -0.00007 0.81188 A54 0.81990 0.00044 -0.00012 0.00029 0.00017 0.82007 A55 2.24780 0.00055 -0.00175 -0.00128 -0.00304 2.24476 A56 1.74411 -0.00003 -0.00128 -0.00070 -0.00200 1.74211 A57 0.72393 0.00048 0.00008 0.00003 0.00011 0.72404 A58 2.16428 0.00026 -0.00107 -0.00066 -0.00176 2.16252 A59 1.52314 0.00020 -0.00240 -0.00220 -0.00461 1.51853 A60 1.39210 0.00029 0.00084 0.00157 0.00242 1.39452 A61 1.56388 -0.00019 -0.00284 -0.00149 -0.00433 1.55955 A62 1.48593 0.00011 -0.00071 -0.00072 -0.00144 1.48449 A63 2.06247 0.00078 0.00039 0.00101 0.00143 2.06390 A64 2.09456 -0.00027 -0.00096 0.00075 -0.00021 2.09435 A65 2.08983 0.00002 0.00255 -0.00034 0.00223 2.09207 A66 2.00746 -0.00010 -0.00037 0.00025 -0.00012 2.00734 D1 3.12161 -0.00037 -0.00381 0.00270 -0.00111 3.12050 D2 0.25516 0.00034 -0.00405 0.00214 -0.00191 0.25325 D3 2.27636 0.00041 -0.00318 0.00269 -0.00050 2.27586 D4 1.93820 0.00027 -0.00355 0.00184 -0.00171 1.93649 D5 -0.47265 -0.00139 -0.00373 -0.00114 -0.00486 -0.47752 D6 2.94408 -0.00068 -0.00397 -0.00170 -0.00566 2.93842 D7 -1.31791 -0.00061 -0.00310 -0.00115 -0.00425 -1.32216 D8 -1.65607 -0.00075 -0.00347 -0.00200 -0.00546 -1.66153 D9 1.01786 0.00001 0.00340 0.00319 0.00659 1.02445 D10 -1.66709 0.00022 -0.00231 0.00010 -0.00222 -1.66931 D11 2.46345 0.00008 0.00019 0.00132 0.00151 2.46496 D12 -2.03631 -0.00029 0.00534 0.00287 0.00819 -2.02812 D13 -3.11836 0.00010 0.00106 0.00052 0.00158 -3.11678 D14 0.48964 0.00109 0.00096 -0.00018 0.00077 0.49042 D15 -1.23522 0.00050 -0.00027 -0.00065 -0.00092 -1.23614 D16 -0.25240 -0.00061 0.00096 0.00127 0.00223 -0.25017 D17 -2.92758 0.00038 0.00086 0.00057 0.00142 -2.92616 D18 1.63074 -0.00021 -0.00037 0.00010 -0.00027 1.63047 D19 -2.26113 -0.00071 -0.00249 -0.00139 -0.00387 -2.26500 D20 1.34687 0.00028 -0.00259 -0.00210 -0.00468 1.34219 D21 -0.37799 -0.00031 -0.00382 -0.00256 -0.00637 -0.38436 D22 -1.91506 -0.00054 -0.00401 -0.00188 -0.00588 -1.92094 D23 1.69295 0.00045 -0.00411 -0.00258 -0.00669 1.68626 D24 -0.03192 -0.00014 -0.00534 -0.00305 -0.00838 -0.04030 D25 -2.26573 -0.00069 -0.00142 -0.00087 -0.00229 -2.26801 D26 1.34228 0.00030 -0.00151 -0.00157 -0.00310 1.33918 D27 -0.38259 -0.00029 -0.00274 -0.00204 -0.00479 -0.38737 D28 -1.65852 0.00004 -0.00243 -0.00145 -0.00391 -1.66243 D29 -2.15803 0.00007 0.00441 0.00290 0.00730 -2.15074 D30 2.47660 -0.00001 -0.00404 -0.00122 -0.00527 2.47133 D31 1.97709 0.00002 0.00281 0.00313 0.00593 1.98302 D32 -2.06076 0.00012 -0.00523 -0.00282 -0.00805 -2.06881 D33 -2.56027 0.00015 0.00161 0.00153 0.00315 -2.55712 D34 -2.51479 0.00012 -0.00502 -0.00306 -0.00808 -2.52286 D35 -3.01430 0.00015 0.00183 0.00129 0.00312 -3.01118 D36 -0.93512 0.00068 -0.00301 -0.00160 -0.00463 -0.93975 D37 -1.90685 -0.00025 -0.00252 -0.00198 -0.00450 -1.91135 D38 -1.21406 -0.00006 0.00288 0.00217 0.00503 -1.20903 D39 2.42699 -0.00001 -0.00253 -0.00016 -0.00268 2.42431 D40 3.11978 0.00018 0.00287 0.00398 0.00685 3.12663 D41 1.72916 -0.00019 -0.00520 -0.00337 -0.00856 1.72059 D42 2.42195 0.00000 0.00021 0.00078 0.00097 2.42291 D43 -3.11811 -0.00017 -0.00476 -0.00418 -0.00893 -3.12704 D44 -2.42532 0.00001 0.00065 -0.00003 0.00060 -2.42472 D45 2.68117 0.00020 0.00067 0.00108 0.00175 2.68292 D46 1.66579 -0.00005 0.00043 0.00121 0.00164 1.66744 D47 2.11947 -0.00002 0.00368 0.00429 0.00796 2.12744 D48 -1.45529 0.00027 -0.00028 0.00150 0.00122 -1.45407 D49 -2.47066 0.00001 -0.00053 0.00163 0.00111 -2.46955 D50 -2.01698 0.00005 0.00272 0.00471 0.00743 -2.00956 D51 3.11370 0.00003 -0.00388 -0.00178 -0.00565 3.10805 D52 2.09833 -0.00022 -0.00412 -0.00165 -0.00576 2.09257 D53 2.55201 -0.00019 -0.00088 0.00143 0.00056 2.55257 D54 -2.71359 0.00008 -0.00459 -0.00212 -0.00672 -2.72031 D55 2.55423 -0.00018 -0.00484 -0.00199 -0.00683 2.54740 D56 3.00791 -0.00014 -0.00159 0.00109 -0.00051 3.00740 D57 -2.00314 -0.00023 -0.00192 -0.00231 -0.00422 -2.00737 D58 3.12214 -0.00006 -0.00212 -0.00039 -0.00251 3.11963 D59 0.24180 0.00053 0.00503 0.00209 0.00712 0.24892 D60 -0.48010 -0.00134 -0.00852 0.00064 -0.00789 -0.48799 D61 2.92274 -0.00075 -0.00138 0.00312 0.00174 2.92448 D62 -0.39953 -0.00040 -0.00368 -0.00259 -0.00626 -0.40579 D63 -0.37101 -0.00035 -0.00583 -0.00372 -0.00953 -0.38054 D64 -0.80227 -0.00058 -0.00295 -0.00234 -0.00528 -0.80754 D65 -2.27100 -0.00061 -0.00050 -0.00060 -0.00111 -2.27210 D66 1.33870 0.00024 -0.00342 -0.00225 -0.00568 1.33302 D67 -0.05271 -0.00018 -0.00496 -0.00318 -0.00815 -0.06086 D68 -0.02419 -0.00014 -0.00710 -0.00431 -0.01143 -0.03562 D69 -0.45544 -0.00036 -0.00423 -0.00294 -0.00717 -0.46262 D70 -1.92418 -0.00040 -0.00178 -0.00120 -0.00300 -1.92718 D71 1.68552 0.00046 -0.00470 -0.00284 -0.00758 1.67794 D72 -1.24798 0.00030 -0.00275 -0.00257 -0.00531 -1.25329 D73 -1.21946 0.00035 -0.00490 -0.00370 -0.00859 -1.22805 D74 -1.65071 0.00012 -0.00202 -0.00233 -0.00433 -1.65505 D75 -3.11945 0.00008 0.00043 -0.00059 -0.00016 -3.11961 D76 0.49025 0.00094 -0.00249 -0.00223 -0.00474 0.48551 D77 1.63228 -0.00026 -0.00999 -0.00501 -0.01499 1.61729 D78 1.66080 -0.00022 -0.01213 -0.00613 -0.01827 1.64253 D79 1.22955 -0.00045 -0.00926 -0.00476 -0.01401 1.21553 D80 -0.23918 -0.00048 -0.00681 -0.00302 -0.00984 -0.24903 D81 -2.91268 0.00037 -0.00973 -0.00466 -0.01442 -2.92709 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019247 0.001800 NO RMS Displacement 0.004126 0.001200 NO Predicted change in Energy=-1.832185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997002 -0.385921 -1.143449 2 1 0 -1.512624 0.393990 -1.672657 3 1 0 -1.394689 -0.616664 -0.173987 4 6 0 -0.284067 -1.343534 -1.838030 5 6 0 0.411944 -2.347283 -1.193686 6 1 0 -0.063211 -1.155569 -2.874220 7 1 0 0.974920 -3.062747 -1.763776 8 1 0 0.081947 -2.690553 -0.232364 9 6 0 0.676724 0.798678 -0.346361 10 1 0 0.118651 1.525113 0.214882 11 1 0 1.003204 1.130283 -1.313398 12 6 0 1.370092 -0.200311 0.308608 13 6 0 2.079467 -1.169630 -0.373594 14 1 0 1.150437 -0.370607 1.348121 15 1 0 2.590266 -1.943184 0.169191 16 1 0 2.484685 -0.952264 -1.342787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074332 0.000000 3 H 1.072964 1.811447 0.000000 4 C 1.381211 2.134406 2.128582 0.000000 5 C 2.415490 3.383481 2.701619 1.380985 0.000000 6 H 2.111846 2.438377 3.058514 1.076010 2.114273 7 H 3.382111 4.259719 3.758430 2.132194 1.074167 8 H 2.702875 3.759189 2.546542 2.127578 1.072786 9 C 2.199996 2.591540 2.514689 2.781595 3.268813 10 H 2.596497 2.739216 2.651156 3.550460 4.131045 11 H 2.515668 2.645862 3.178046 2.837618 3.529502 12 C 2.783174 3.548050 2.837299 2.941302 2.790058 13 C 3.266732 4.127419 3.523546 2.785876 2.200012 14 H 3.289324 4.098976 2.975740 3.627113 3.303544 15 H 4.125116 5.068381 4.213941 3.556726 2.601118 16 H 3.533076 4.230802 4.065496 2.839778 2.502911 6 7 8 9 10 6 H 0.000000 7 H 2.438879 0.000000 8 H 3.058864 1.811395 0.000000 9 C 3.279734 4.124147 3.541396 0.000000 10 H 4.094103 5.069196 4.239483 1.074313 0.000000 11 H 2.966231 4.217243 4.076290 1.073178 1.809410 12 C 3.619015 3.555907 2.855394 1.381204 2.133537 13 C 3.293084 2.595481 2.514605 2.417160 3.384190 14 H 4.462877 4.118535 3.003624 2.112558 2.437738 15 H 4.113834 2.756651 2.647918 3.383082 4.259115 16 H 2.979663 2.628832 3.166675 2.706914 3.763223 11 12 13 14 15 11 H 0.000000 12 C 2.129787 0.000000 13 C 2.707614 1.381373 0.000000 14 H 3.059090 1.076027 2.113252 0.000000 15 H 3.763381 2.132104 1.074205 2.436387 0.000000 16 H 2.555906 2.129520 1.072746 3.059334 1.810841 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 -1.063215 -1.211605 -0.260498 2 1 0 -1.341289 -2.138873 0.205375 3 1 0 -0.884088 -1.269802 -1.316802 4 6 0 -1.437529 -0.009036 0.306476 5 6 0 -1.078987 1.203801 -0.248136 6 1 0 -1.793455 -0.018809 1.321867 7 1 0 -1.367622 2.120685 0.231289 8 1 0 -0.912570 1.276555 -1.305436 9 6 0 1.074576 -1.202490 0.258877 10 1 0 1.366632 -2.125284 -0.207280 11 1 0 0.897004 -1.267773 1.315246 12 6 0 1.439684 0.004806 -0.304023 13 6 0 1.064521 1.214621 0.247148 14 1 0 1.806694 0.000914 -1.315519 15 1 0 1.350148 2.133738 -0.229882 16 1 0 0.884244 1.288067 1.302084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598289 3.6680727 2.3315598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7580564294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615163592 A.U. after 11 cycles Convg = 0.2636D-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 0.009154294 0.006554777 0.004182308 2 1 -0.000089720 -0.000369907 -0.000173536 3 1 -0.000172047 -0.000041580 -0.000125551 4 6 -0.000678359 0.000273508 -0.000334298 5 6 0.008494067 0.006083949 0.004342800 6 1 0.000014131 -0.000307346 -0.000050106 7 1 -0.000056082 -0.000102241 0.000023049 8 1 0.000087248 -0.000083827 0.000112943 9 6 -0.008749875 -0.005933756 -0.004261768 10 1 0.000107128 -0.000161531 0.000291849 11 1 -0.000001312 -0.000363982 0.000070412 12 6 0.000384684 0.000133975 0.000279175 13 6 -0.008800029 -0.005869539 -0.004439332 14 1 -0.000012925 -0.000085909 -0.000031225 15 1 -0.000049618 -0.000102993 -0.000048711 16 1 0.000368415 0.000376401 0.000161991 ------------------------------------------------------------------- Cartesian Forces: Max 0.009154294 RMS 0.003340574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003615769 RMS 0.000629381 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -2.67D-05 DEPred=-1.83D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 6.94D-02 DXNew= 4.0363D+00 2.0820D-01 Trust test= 1.46D+00 RLast= 6.94D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00471 0.01116 0.02011 0.02185 0.02727 Eigenvalues --- 0.03171 0.03268 0.03444 0.03700 0.04057 Eigenvalues --- 0.04714 0.04947 0.05212 0.05360 0.05450 Eigenvalues --- 0.05789 0.06372 0.06902 0.08037 0.08844 Eigenvalues --- 0.09908 0.10216 0.12033 0.12134 0.12891 Eigenvalues --- 0.14843 0.25100 0.26405 0.26982 0.28146 Eigenvalues --- 0.29114 0.29778 0.30013 0.33096 0.35830 Eigenvalues --- 0.36374 0.36477 0.41520 0.45982 0.48451 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 16 15 14 13 12 RFO step: Lambda=-4.92068327D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48197 -0.15280 -0.81132 0.55761 -0.07546 Iteration 1 RMS(Cart)= 0.00272637 RMS(Int)= 0.00001601 Iteration 2 RMS(Cart)= 0.00000542 RMS(Int)= 0.00001468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001468 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03019 -0.00014 0.00009 -0.00003 0.00006 2.03026 R2 2.02761 0.00055 0.00010 -0.00006 0.00006 2.02767 R3 2.61011 0.00096 0.00011 -0.00039 -0.00026 2.60985 R4 4.15739 -0.00362 0.00002 0.00000 0.00001 4.15741 R5 4.75392 -0.00149 -0.00017 0.00011 -0.00003 4.75389 R6 5.25944 -0.00164 0.00360 0.00010 0.00368 5.26312 R7 4.75207 -0.00174 -0.00186 0.00010 -0.00176 4.75032 R8 5.36172 -0.00055 0.00764 0.00068 0.00832 5.37004 R9 2.60968 0.00080 0.00050 -0.00021 0.00030 2.60998 R10 2.03337 0.00000 0.00009 -0.00002 0.00007 2.03343 R11 5.25645 -0.00212 0.00453 0.00078 0.00528 5.26173 R12 5.36232 -0.00067 0.00883 0.00183 0.01067 5.37299 R13 5.55825 -0.00103 0.00402 -0.00012 0.00388 5.56213 R14 5.26454 -0.00098 0.00098 0.00019 0.00118 5.26572 R15 5.36640 -0.00017 0.00356 0.00054 0.00409 5.37049 R16 2.02988 0.00069 0.00024 -0.00004 0.00020 2.03008 R17 2.02727 0.00036 0.00010 -0.00004 0.00006 2.02733 R18 4.15742 -0.00254 0.00000 0.00000 0.00001 4.15743 R19 4.91540 -0.00143 -0.00241 -0.00092 -0.00333 4.91207 R20 4.72982 -0.00112 0.00367 0.00203 0.00569 4.73551 R21 4.90475 -0.00152 0.00108 -0.00032 0.00077 4.90552 R22 4.75192 -0.00160 0.00012 -0.00064 -0.00052 4.75140 R23 2.03016 -0.00001 0.00009 -0.00007 0.00002 2.03018 R24 2.02801 0.00037 -0.00008 -0.00024 -0.00035 2.02766 R25 2.61010 0.00102 0.00012 0.00008 0.00021 2.61030 R26 2.61042 0.00016 0.00041 -0.00053 -0.00012 2.61030 R27 2.03340 -0.00001 -0.00019 0.00016 -0.00003 2.03336 R28 2.02995 0.00069 0.00026 -0.00013 0.00013 2.03008 R29 2.02720 0.00040 0.00004 0.00009 0.00013 2.02732 A1 2.00788 0.00006 -0.00160 0.00040 -0.00118 2.00670 A2 2.09824 -0.00026 -0.00238 -0.00003 -0.00242 2.09583 A3 1.72411 0.00008 0.00447 0.00029 0.00478 1.72889 A4 1.48147 -0.00008 0.00225 0.00007 0.00236 1.48383 A5 2.09046 -0.00024 0.00151 -0.00076 0.00075 2.09121 A6 2.07756 0.00092 -0.00145 0.00000 -0.00148 2.07608 A7 0.82142 0.00048 -0.00048 -0.00014 -0.00060 0.82082 A8 2.12873 -0.00036 0.00140 -0.00008 0.00130 2.13003 A9 2.05907 0.00011 -0.00071 0.00078 0.00009 2.05915 A10 1.70146 -0.00020 -0.00016 0.00001 -0.00017 1.70129 A11 1.89656 -0.00024 -0.00159 -0.00070 -0.00231 1.89425 A12 2.06331 0.00008 -0.00098 -0.00064 -0.00161 2.06170 A13 1.70668 -0.00022 -0.00165 -0.00052 -0.00215 1.70453 A14 1.89521 -0.00026 -0.00169 -0.00048 -0.00214 1.89307 A15 1.22233 -0.00053 -0.00129 -0.00052 -0.00181 1.22052 A16 1.88703 0.00015 0.00308 0.00138 0.00447 1.89149 A17 1.50338 0.00000 0.00365 0.00152 0.00515 1.50853 A18 2.11705 0.00023 0.00176 0.00075 0.00251 2.11955 A19 1.89776 0.00010 0.00007 -0.00009 -0.00002 1.89774 A20 1.51452 -0.00001 0.00026 -0.00007 0.00020 1.51472 A21 0.89820 0.00044 -0.00065 -0.00012 -0.00077 0.89744 A22 1.00463 0.00039 -0.00047 -0.00051 -0.00096 1.00366 A23 0.75407 0.00031 -0.00099 -0.00022 -0.00117 0.75290 A24 1.00454 0.00035 -0.00125 -0.00035 -0.00157 1.00296 A25 0.93396 0.00021 -0.00082 -0.00072 -0.00153 0.93243 A26 0.75371 0.00017 -0.00017 -0.00031 -0.00047 0.75324 A27 2.09513 -0.00041 -0.00124 0.00004 -0.00121 2.09392 A28 2.08937 -0.00005 0.00110 0.00030 0.00140 2.09077 A29 2.15751 0.00062 0.00075 0.00028 0.00103 2.15854 A30 2.00830 0.00006 -0.00025 -0.00018 -0.00043 2.00787 A31 1.51341 0.00017 0.00016 -0.00071 -0.00055 1.51286 A32 1.47625 0.00010 0.00079 0.00063 0.00141 1.47766 A33 1.40788 0.00013 -0.00006 0.00001 -0.00006 1.40782 A34 2.07883 0.00049 -0.00039 -0.00045 -0.00083 2.07800 A35 0.72440 0.00040 -0.00013 0.00001 -0.00012 0.72428 A36 1.72963 -0.00019 -0.00294 0.00170 -0.00123 1.72841 A37 0.82137 0.00058 0.00004 -0.00037 -0.00032 0.82105 A38 1.48757 -0.00032 -0.00566 0.00120 -0.00444 1.48313 A39 2.07861 0.00119 -0.00016 0.00009 -0.00009 2.07852 A40 2.24143 0.00022 -0.00368 0.00146 -0.00224 2.23919 A41 2.00407 -0.00009 0.00163 0.00063 0.00233 2.00640 A42 2.09683 -0.00018 -0.00082 -0.00104 -0.00189 2.09494 A43 2.09217 -0.00025 -0.00032 -0.00038 -0.00068 2.09149 A44 1.70349 0.00026 -0.00131 0.00008 -0.00124 1.70225 A45 1.89637 0.00003 -0.00208 -0.00004 -0.00212 1.89425 A46 0.75366 0.00033 -0.00044 -0.00028 -0.00071 0.75295 A47 1.88960 0.00026 0.00056 0.00015 0.00068 1.89028 A48 1.51294 -0.00014 -0.00178 0.00001 -0.00175 1.51119 A49 2.12791 0.00012 -0.00509 -0.00042 -0.00552 2.12239 A50 2.13073 -0.00024 -0.00091 0.00017 -0.00072 2.13001 A51 2.06020 0.00012 0.00034 -0.00039 -0.00007 2.06013 A52 2.06108 -0.00001 -0.00078 0.00025 -0.00057 2.06051 A53 0.81188 0.00038 -0.00034 -0.00003 -0.00038 0.81151 A54 0.82007 0.00042 0.00027 0.00005 0.00032 0.82039 A55 2.24476 0.00054 -0.00150 -0.00054 -0.00203 2.24272 A56 1.74211 -0.00003 0.00002 -0.00057 -0.00056 1.74155 A57 0.72404 0.00046 -0.00010 0.00002 -0.00009 0.72396 A58 2.16252 0.00024 -0.00003 -0.00051 -0.00054 2.16198 A59 1.51853 0.00021 -0.00153 -0.00099 -0.00252 1.51601 A60 1.39452 0.00034 0.00200 0.00169 0.00368 1.39819 A61 1.55955 -0.00018 -0.00068 -0.00088 -0.00157 1.55797 A62 1.48449 0.00013 -0.00130 -0.00010 -0.00141 1.48307 A63 2.06390 0.00079 0.00204 0.00129 0.00333 2.06723 A64 2.09435 -0.00024 -0.00099 0.00060 -0.00038 2.09397 A65 2.09207 -0.00007 0.00136 -0.00093 0.00046 2.09252 A66 2.00734 -0.00004 -0.00062 0.00031 -0.00029 2.00705 D1 3.12050 -0.00038 0.00066 -0.00032 0.00032 3.12081 D2 0.25325 0.00035 0.00197 -0.00047 0.00150 0.25475 D3 2.27586 0.00038 0.00167 -0.00026 0.00140 2.27726 D4 1.93649 0.00024 0.00110 -0.00064 0.00046 1.93694 D5 -0.47752 -0.00144 -0.00579 -0.00118 -0.00699 -0.48450 D6 2.93842 -0.00071 -0.00448 -0.00133 -0.00581 2.93261 D7 -1.32216 -0.00068 -0.00478 -0.00112 -0.00591 -1.32806 D8 -1.66153 -0.00082 -0.00536 -0.00151 -0.00685 -1.66838 D9 1.02445 0.00019 0.00669 0.00160 0.00827 1.03272 D10 -1.66931 0.00020 -0.00020 -0.00006 -0.00029 -1.66960 D11 2.46496 0.00007 0.00211 -0.00037 0.00175 2.46671 D12 -2.02812 -0.00029 0.00529 0.00049 0.00579 -2.02234 D13 -3.11678 0.00010 0.00153 0.00007 0.00162 -3.11516 D14 0.49042 0.00105 0.00254 -0.00026 0.00229 0.49270 D15 -1.23614 0.00049 0.00128 -0.00070 0.00059 -1.23555 D16 -0.25017 -0.00062 0.00027 0.00043 0.00069 -0.24948 D17 -2.92616 0.00033 0.00127 0.00010 0.00136 -2.92480 D18 1.63047 -0.00023 0.00002 -0.00034 -0.00033 1.63014 D19 -2.26500 -0.00069 -0.00199 -0.00063 -0.00262 -2.26762 D20 1.34219 0.00026 -0.00098 -0.00096 -0.00195 1.34024 D21 -0.38436 -0.00030 -0.00223 -0.00140 -0.00364 -0.38801 D22 -1.92094 -0.00050 -0.00278 -0.00087 -0.00364 -1.92457 D23 1.68626 0.00045 -0.00178 -0.00120 -0.00296 1.68329 D24 -0.04030 -0.00011 -0.00303 -0.00164 -0.00466 -0.04496 D25 -2.26801 -0.00066 -0.00135 -0.00030 -0.00165 -2.26967 D26 1.33918 0.00029 -0.00034 -0.00063 -0.00098 1.33820 D27 -0.38737 -0.00026 -0.00160 -0.00107 -0.00268 -0.39005 D28 -1.66243 0.00009 -0.00421 -0.00007 -0.00429 -1.66672 D29 -2.15074 0.00007 0.00373 0.00183 0.00555 -2.14519 D30 2.47133 0.00005 -0.00351 0.00038 -0.00314 2.46820 D31 1.98302 0.00003 0.00443 0.00227 0.00670 1.98972 D32 -2.06881 0.00015 -0.00585 -0.00080 -0.00667 -2.07548 D33 -2.55712 0.00013 0.00209 0.00110 0.00317 -2.55395 D34 -2.52286 0.00013 -0.00573 -0.00102 -0.00677 -2.52964 D35 -3.01118 0.00010 0.00221 0.00087 0.00307 -3.00811 D36 -0.93975 0.00068 -0.00305 -0.00049 -0.00357 -0.94332 D37 -1.91135 -0.00013 -0.00379 0.00009 -0.00369 -1.91504 D38 -1.20903 -0.00006 0.00272 0.00048 0.00320 -1.20583 D39 2.42431 0.00009 -0.00174 0.00123 -0.00049 2.42382 D40 3.12663 0.00016 0.00478 0.00162 0.00640 3.13303 D41 1.72059 -0.00004 -0.00504 -0.00054 -0.00558 1.71502 D42 2.42291 0.00004 0.00148 -0.00015 0.00132 2.42423 D43 -3.12704 -0.00012 -0.00538 -0.00131 -0.00669 -3.13373 D44 -2.42472 -0.00005 0.00113 -0.00091 0.00020 -2.42452 D45 2.68292 0.00016 0.00259 -0.00004 0.00254 2.68546 D46 1.66744 -0.00009 0.00271 -0.00005 0.00265 1.67009 D47 2.12744 -0.00002 0.00411 0.00171 0.00582 2.13325 D48 -1.45407 0.00022 0.00175 0.00080 0.00255 -1.45153 D49 -2.46955 -0.00003 0.00187 0.00079 0.00266 -2.46690 D50 -2.00956 0.00004 0.00327 0.00255 0.00582 -2.00373 D51 3.10805 0.00000 -0.00206 -0.00102 -0.00309 3.10496 D52 2.09257 -0.00025 -0.00194 -0.00104 -0.00298 2.08959 D53 2.55257 -0.00018 -0.00053 0.00072 0.00018 2.55275 D54 -2.72031 0.00011 -0.00228 -0.00106 -0.00333 -2.72364 D55 2.54740 -0.00014 -0.00216 -0.00108 -0.00322 2.54417 D56 3.00740 -0.00007 -0.00076 0.00068 -0.00006 3.00734 D57 -2.00737 -0.00029 -0.00113 -0.00177 -0.00291 -2.01028 D58 3.11963 -0.00007 -0.00492 0.00163 -0.00331 3.11631 D59 0.24892 0.00044 0.00101 0.00147 0.00249 0.25140 D60 -0.48799 -0.00133 -0.00314 -0.00014 -0.00329 -0.49128 D61 2.92448 -0.00082 0.00279 -0.00030 0.00251 2.92699 D62 -0.40579 -0.00035 -0.00329 -0.00085 -0.00413 -0.40992 D63 -0.38054 -0.00031 -0.00425 -0.00141 -0.00567 -0.38621 D64 -0.80754 -0.00053 -0.00297 -0.00076 -0.00372 -0.81126 D65 -2.27210 -0.00060 -0.00111 -0.00009 -0.00120 -2.27330 D66 1.33302 0.00027 -0.00048 -0.00013 -0.00060 1.33241 D67 -0.06086 -0.00012 -0.00486 -0.00093 -0.00580 -0.06666 D68 -0.03562 -0.00008 -0.00582 -0.00149 -0.00733 -0.04295 D69 -0.46262 -0.00031 -0.00454 -0.00084 -0.00539 -0.46800 D70 -1.92718 -0.00038 -0.00269 -0.00017 -0.00286 -1.93004 D71 1.67794 0.00050 -0.00206 -0.00021 -0.00227 1.67567 D72 -1.25329 0.00035 -0.00119 -0.00081 -0.00199 -1.25529 D73 -1.22805 0.00039 -0.00216 -0.00137 -0.00353 -1.23158 D74 -1.65505 0.00016 -0.00087 -0.00072 -0.00158 -1.65663 D75 -3.11961 0.00009 0.00098 -0.00004 0.00094 -3.11867 D76 0.48551 0.00097 0.00161 -0.00009 0.00154 0.48705 D77 1.61729 -0.00014 -0.00698 -0.00074 -0.00772 1.60957 D78 1.64253 -0.00011 -0.00795 -0.00131 -0.00926 1.63327 D79 1.21553 -0.00033 -0.00666 -0.00065 -0.00731 1.20822 D80 -0.24903 -0.00040 -0.00481 0.00002 -0.00479 -0.25382 D81 -2.92709 0.00047 -0.00418 -0.00002 -0.00419 -2.93129 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.013724 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-6.085671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995973 -0.383626 -1.145798 2 1 0 -1.511402 0.393103 -1.679919 3 1 0 -1.397720 -0.610764 -0.177122 4 6 0 -0.285403 -1.345075 -1.837223 5 6 0 0.411610 -2.347177 -1.191068 6 1 0 -0.065486 -1.161793 -2.874487 7 1 0 0.973262 -3.063823 -1.761176 8 1 0 0.083902 -2.689075 -0.228442 9 6 0 0.676913 0.798878 -0.343830 10 1 0 0.117219 1.521611 0.220590 11 1 0 1.004152 1.133356 -1.309413 12 6 0 1.371848 -0.200495 0.309121 13 6 0 2.080610 -1.168136 -0.375971 14 1 0 1.149769 -0.375683 1.347286 15 1 0 2.592048 -1.942680 0.164928 16 1 0 2.485393 -0.948824 -1.344980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074365 0.000000 3 H 1.072998 1.810821 0.000000 4 C 1.381073 2.132857 2.128942 0.000000 5 C 2.416376 3.383206 2.704975 1.381142 0.000000 6 H 2.111805 2.436261 3.058473 1.076046 2.113447 7 H 3.382312 4.257992 3.761420 2.131693 1.074271 8 H 2.706061 3.761861 2.552883 2.128590 1.072817 9 C 2.200004 2.595865 2.513759 2.784387 3.268923 10 H 2.595408 2.745519 2.645797 3.551702 4.128797 11 H 2.515652 2.648256 3.176953 2.843265 3.532594 12 C 2.785122 3.552713 2.841700 2.943355 2.789420 13 C 3.267025 4.127989 3.528311 2.786500 2.200018 14 H 3.289337 4.103271 2.978050 3.624987 3.297712 15 H 4.125839 5.069285 4.220100 3.556046 2.599356 16 H 3.532568 4.229341 4.068998 2.841941 2.505924 6 7 8 9 10 6 H 0.000000 7 H 2.436427 0.000000 8 H 3.058834 1.811263 0.000000 9 C 3.286277 4.125185 3.539886 0.000000 10 H 4.100432 5.068177 4.234692 1.074323 0.000000 11 H 2.976792 4.221535 4.077541 1.072992 1.810608 12 C 3.622897 3.555791 2.853210 1.381313 2.132506 13 C 3.293684 2.595890 2.514331 2.416721 3.383124 14 H 4.462979 4.113367 2.995124 2.112595 2.436253 15 H 4.112216 2.754507 2.646251 3.382708 4.257839 16 H 2.981901 2.633055 3.168957 2.706911 3.763285 11 12 13 14 15 11 H 0.000000 12 C 2.129322 0.000000 13 C 2.706832 1.381312 0.000000 14 H 3.058832 1.076009 2.112832 0.000000 15 H 3.762591 2.131874 1.074272 2.435902 0.000000 16 H 2.555546 2.129796 1.072813 3.059523 1.810786 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 1.065467 -1.210838 0.257088 2 1 0 1.349334 -2.134805 -0.211916 3 1 0 0.888124 -1.274707 1.313400 4 6 0 1.439053 -0.005866 -0.304905 5 6 0 1.075910 1.205506 0.250306 6 1 0 1.798252 -0.011662 -1.319211 7 1 0 1.364223 2.123130 -0.228129 8 1 0 0.906640 1.278101 1.307194 9 6 0 -1.073679 -1.204477 -0.256753 10 1 0 -1.362928 -2.125818 0.214029 11 1 0 -0.898896 -1.271284 -1.313304 12 6 0 -1.440605 0.003371 0.304045 13 6 0 -1.066502 1.212223 -0.249800 14 1 0 -1.802696 0.001323 1.317298 15 1 0 -1.352603 2.131992 0.225838 16 1 0 -0.887304 1.284223 -1.305087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598984 3.6657244 2.3302275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7282244620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615176119 A.U. after 14 cycles Convg = 0.9854D-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 0.008601106 0.006392170 0.004272136 2 1 0.000049831 -0.000128551 -0.000042181 3 1 0.000002353 -0.000078493 -0.000068380 4 6 -0.000065922 0.000131070 -0.000290262 5 6 0.008501225 0.006054408 0.004168372 6 1 -0.000004336 -0.000200748 -0.000032389 7 1 -0.000076818 -0.000104647 0.000085102 8 1 0.000048198 0.000029382 0.000101859 9 6 -0.008763924 -0.006013703 -0.004042134 10 1 0.000134491 0.000013422 0.000052466 11 1 -0.000052863 -0.000177730 -0.000010762 12 6 -0.000149578 -0.000199590 -0.000064152 13 6 -0.008582973 -0.006052227 -0.004244010 14 1 0.000149219 0.000054552 0.000047198 15 1 -0.000036203 -0.000077343 -0.000081925 16 1 0.000246193 0.000358027 0.000149062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763924 RMS 0.003283802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003661899 RMS 0.000632877 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -1.25D-05 DEPred=-6.09D-06 R= 2.06D+00 SS= 1.41D+00 RLast= 4.38D-02 DXNew= 4.0363D+00 1.3141D-01 Trust test= 2.06D+00 RLast= 4.38D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00447 0.01087 0.01867 0.02190 0.02608 Eigenvalues --- 0.02834 0.03273 0.03417 0.03457 0.04003 Eigenvalues --- 0.04733 0.05025 0.05191 0.05370 0.05511 Eigenvalues --- 0.05623 0.06374 0.06775 0.07931 0.08798 Eigenvalues --- 0.09908 0.10217 0.11534 0.12348 0.12465 Eigenvalues --- 0.14810 0.25418 0.26376 0.26991 0.28151 Eigenvalues --- 0.29116 0.29835 0.30109 0.33172 0.35816 Eigenvalues --- 0.36381 0.36474 0.41496 0.45794 0.48696 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 17 16 15 14 13 RFO step: Lambda=-3.15649503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88633 -1.03071 -0.23883 0.66115 -0.27794 Iteration 1 RMS(Cart)= 0.00136769 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03026 -0.00010 -0.00001 -0.00009 -0.00010 2.03015 R2 2.02767 0.00048 -0.00001 0.00003 0.00000 2.02768 R3 2.60985 0.00127 0.00006 0.00059 0.00064 2.61049 R4 4.15741 -0.00366 0.00000 0.00000 0.00000 4.15740 R5 4.75389 -0.00145 -0.00125 -0.00066 -0.00193 4.75196 R6 5.26312 -0.00168 0.00121 0.00037 0.00159 5.26471 R7 4.75032 -0.00172 -0.00024 -0.00022 -0.00046 4.74986 R8 5.37004 -0.00060 0.00290 0.00049 0.00339 5.37343 R9 2.60998 0.00078 0.00004 0.00003 0.00008 2.61006 R10 2.03343 0.00000 0.00001 0.00001 0.00002 2.03345 R11 5.26173 -0.00211 0.00204 0.00030 0.00236 5.26409 R12 5.37299 -0.00062 0.00247 -0.00030 0.00217 5.37516 R13 5.56213 -0.00113 0.00093 0.00043 0.00137 5.56350 R14 5.26572 -0.00102 0.00040 0.00006 0.00045 5.26617 R15 5.37049 -0.00025 0.00161 0.00113 0.00274 5.37323 R16 2.03008 0.00068 0.00005 0.00000 0.00006 2.03013 R17 2.02733 0.00035 0.00002 0.00008 0.00010 2.02743 R18 4.15743 -0.00255 0.00001 0.00000 0.00000 4.15744 R19 4.91207 -0.00142 -0.00149 -0.00058 -0.00207 4.91000 R20 4.73551 -0.00116 0.00314 0.00191 0.00505 4.74056 R21 4.90552 -0.00155 0.00018 0.00028 0.00045 4.90597 R22 4.75140 -0.00160 -0.00055 -0.00042 -0.00097 4.75043 R23 2.03018 -0.00003 -0.00005 -0.00002 -0.00008 2.03010 R24 2.02766 0.00043 -0.00031 0.00026 -0.00003 2.02763 R25 2.61030 0.00112 0.00062 -0.00053 0.00009 2.61039 R26 2.61030 0.00020 -0.00038 0.00005 -0.00033 2.60997 R27 2.03336 0.00001 0.00013 -0.00011 0.00002 2.03339 R28 2.03008 0.00065 -0.00005 0.00006 0.00001 2.03008 R29 2.02732 0.00039 0.00015 0.00002 0.00017 2.02749 A1 2.00670 0.00004 0.00028 -0.00008 0.00017 2.00687 A2 2.09583 -0.00014 -0.00120 0.00016 -0.00106 2.09477 A3 1.72889 -0.00004 0.00218 0.00002 0.00220 1.73109 A4 1.48383 -0.00017 0.00129 -0.00009 0.00119 1.48502 A5 2.09121 -0.00028 -0.00038 -0.00001 -0.00040 2.09081 A6 2.07608 0.00098 -0.00016 0.00000 -0.00014 2.07594 A7 0.82082 0.00053 -0.00014 -0.00006 -0.00022 0.82061 A8 2.13003 -0.00037 0.00046 -0.00029 0.00019 2.13022 A9 2.05915 0.00012 0.00067 0.00033 0.00098 2.06014 A10 1.70129 -0.00019 0.00000 -0.00005 -0.00004 1.70124 A11 1.89425 -0.00022 -0.00114 -0.00040 -0.00152 1.89273 A12 2.06170 0.00008 -0.00116 0.00003 -0.00114 2.06056 A13 1.70453 -0.00017 -0.00072 -0.00048 -0.00121 1.70332 A14 1.89307 -0.00018 -0.00070 -0.00031 -0.00102 1.89205 A15 1.22052 -0.00051 -0.00074 -0.00034 -0.00108 1.21944 A16 1.89149 0.00012 0.00204 0.00079 0.00284 1.89433 A17 1.50853 -0.00005 0.00225 0.00074 0.00299 1.51152 A18 2.11955 0.00022 0.00105 0.00055 0.00160 2.12115 A19 1.89774 0.00009 -0.00022 0.00011 -0.00011 1.89764 A20 1.51472 -0.00002 -0.00014 0.00017 0.00003 1.51475 A21 0.89744 0.00048 -0.00018 -0.00022 -0.00040 0.89704 A22 1.00366 0.00041 -0.00060 -0.00038 -0.00099 1.00268 A23 0.75290 0.00036 -0.00031 -0.00007 -0.00039 0.75251 A24 1.00296 0.00042 -0.00049 -0.00025 -0.00076 1.00220 A25 0.93243 0.00026 -0.00088 -0.00046 -0.00135 0.93108 A26 0.75324 0.00018 -0.00039 -0.00013 -0.00052 0.75272 A27 2.09392 -0.00035 -0.00038 0.00020 -0.00018 2.09374 A28 2.09077 -0.00012 0.00067 -0.00009 0.00057 2.09135 A29 2.15854 0.00060 0.00041 0.00013 0.00053 2.15906 A30 2.00787 0.00007 -0.00025 -0.00009 -0.00034 2.00753 A31 1.51286 0.00014 -0.00049 -0.00027 -0.00076 1.51210 A32 1.47766 0.00011 0.00087 0.00069 0.00157 1.47923 A33 1.40782 0.00016 -0.00005 0.00004 -0.00001 1.40781 A34 2.07800 0.00050 -0.00054 -0.00040 -0.00095 2.07705 A35 0.72428 0.00040 -0.00002 -0.00008 -0.00010 0.72417 A36 1.72841 -0.00022 0.00068 0.00004 0.00071 1.72912 A37 0.82105 0.00061 -0.00030 0.00010 -0.00021 0.82084 A38 1.48313 -0.00029 -0.00042 0.00013 -0.00029 1.48284 A39 2.07852 0.00120 -0.00073 -0.00042 -0.00112 2.07739 A40 2.23919 0.00027 0.00029 0.00015 0.00045 2.23964 A41 2.00640 -0.00019 0.00149 -0.00040 0.00105 2.00745 A42 2.09494 -0.00011 -0.00097 0.00042 -0.00053 2.09441 A43 2.09149 -0.00019 -0.00068 -0.00002 -0.00070 2.09079 A44 1.70225 0.00034 -0.00023 -0.00005 -0.00028 1.70197 A45 1.89425 0.00003 -0.00029 0.00032 0.00003 1.89428 A46 0.75295 0.00037 -0.00034 0.00004 -0.00030 0.75264 A47 1.89028 0.00031 0.00027 0.00016 0.00044 1.89072 A48 1.51119 -0.00014 -0.00012 0.00035 0.00021 1.51140 A49 2.12239 0.00016 -0.00144 0.00024 -0.00120 2.12119 A50 2.13001 -0.00019 0.00000 -0.00037 -0.00038 2.12963 A51 2.06013 0.00012 -0.00019 0.00011 -0.00006 2.06007 A52 2.06051 -0.00003 -0.00013 0.00034 0.00025 2.06076 A53 0.81151 0.00040 -0.00013 0.00003 -0.00010 0.81141 A54 0.82039 0.00040 0.00017 0.00002 0.00019 0.82058 A55 2.24272 0.00057 -0.00086 -0.00034 -0.00120 2.24152 A56 1.74155 -0.00005 -0.00042 -0.00026 -0.00067 1.74087 A57 0.72396 0.00046 -0.00002 0.00000 -0.00002 0.72393 A58 2.16198 0.00022 -0.00039 -0.00027 -0.00066 2.16132 A59 1.51601 0.00021 -0.00128 -0.00069 -0.00196 1.51405 A60 1.39819 0.00036 0.00222 0.00143 0.00366 1.40185 A61 1.55797 -0.00021 -0.00080 -0.00071 -0.00149 1.55648 A62 1.48307 0.00018 -0.00049 -0.00004 -0.00053 1.48255 A63 2.06723 0.00078 0.00189 0.00121 0.00309 2.07031 A64 2.09397 -0.00020 0.00042 0.00001 0.00043 2.09440 A65 2.09252 -0.00012 -0.00075 -0.00014 -0.00091 2.09161 A66 2.00705 -0.00003 0.00018 -0.00006 0.00011 2.00716 D1 3.12081 -0.00044 0.00059 -0.00047 0.00012 3.12094 D2 0.25475 0.00026 0.00092 -0.00075 0.00017 0.25491 D3 2.27726 0.00029 0.00092 -0.00051 0.00041 2.27766 D4 1.93694 0.00015 0.00036 -0.00064 -0.00028 1.93666 D5 -0.48450 -0.00136 -0.00263 -0.00034 -0.00297 -0.48747 D6 2.93261 -0.00066 -0.00230 -0.00063 -0.00292 2.92969 D7 -1.32806 -0.00063 -0.00229 -0.00039 -0.00268 -1.33075 D8 -1.66838 -0.00077 -0.00285 -0.00052 -0.00337 -1.67175 D9 1.03272 0.00003 0.00349 -0.00042 0.00308 1.03579 D10 -1.66960 0.00018 0.00009 0.00061 0.00071 -1.66889 D11 2.46671 0.00004 0.00043 0.00013 0.00056 2.46726 D12 -2.02234 -0.00036 0.00187 0.00009 0.00197 -2.02037 D13 -3.11516 0.00006 0.00053 -0.00048 0.00004 -3.11512 D14 0.49270 0.00100 0.00052 -0.00052 0.00000 0.49270 D15 -1.23555 0.00046 -0.00020 -0.00059 -0.00079 -1.23633 D16 -0.24948 -0.00063 0.00047 -0.00015 0.00032 -0.24916 D17 -2.92480 0.00031 0.00046 -0.00019 0.00028 -2.92452 D18 1.63014 -0.00024 -0.00026 -0.00026 -0.00051 1.62963 D19 -2.26762 -0.00070 -0.00104 -0.00080 -0.00184 -2.26946 D20 1.34024 0.00024 -0.00105 -0.00084 -0.00188 1.33836 D21 -0.38801 -0.00030 -0.00176 -0.00091 -0.00267 -0.39067 D22 -1.92457 -0.00050 -0.00136 -0.00087 -0.00223 -1.92681 D23 1.68329 0.00044 -0.00137 -0.00090 -0.00228 1.68102 D24 -0.04496 -0.00011 -0.00208 -0.00097 -0.00306 -0.04802 D25 -2.26967 -0.00066 -0.00060 -0.00063 -0.00123 -2.27090 D26 1.33820 0.00028 -0.00061 -0.00067 -0.00127 1.33692 D27 -0.39005 -0.00026 -0.00133 -0.00074 -0.00206 -0.39211 D28 -1.66672 0.00012 -0.00130 -0.00006 -0.00136 -1.66808 D29 -2.14519 0.00001 0.00241 -0.00039 0.00204 -2.14316 D30 2.46820 0.00007 -0.00041 -0.00016 -0.00057 2.46763 D31 1.98972 -0.00004 0.00331 -0.00048 0.00283 1.99255 D32 -2.07548 0.00019 -0.00227 -0.00065 -0.00292 -2.07840 D33 -2.55395 0.00009 0.00144 -0.00098 0.00048 -2.55347 D34 -2.52964 0.00017 -0.00248 -0.00074 -0.00322 -2.53285 D35 -3.00811 0.00006 0.00123 -0.00107 0.00018 -3.00793 D36 -0.94332 0.00068 -0.00126 -0.00029 -0.00154 -0.94486 D37 -1.91504 -0.00012 -0.00107 0.00000 -0.00107 -1.91611 D38 -1.20583 -0.00006 0.00118 0.00045 0.00164 -1.20419 D39 2.42382 0.00008 0.00086 0.00023 0.00109 2.42490 D40 3.13303 0.00014 0.00311 0.00068 0.00379 3.13682 D41 1.71502 -0.00006 -0.00190 -0.00025 -0.00215 1.71287 D42 2.42423 0.00000 0.00035 0.00020 0.00056 2.42479 D43 -3.13373 -0.00010 -0.00277 -0.00086 -0.00364 -3.13737 D44 -2.42452 -0.00004 -0.00053 -0.00041 -0.00093 -2.42545 D45 2.68546 0.00011 0.00085 -0.00049 0.00037 2.68583 D46 1.67009 -0.00014 0.00091 -0.00046 0.00046 1.67055 D47 2.13325 -0.00004 0.00283 0.00068 0.00352 2.13677 D48 -1.45153 0.00019 0.00151 -0.00010 0.00141 -1.45012 D49 -2.46690 -0.00006 0.00157 -0.00007 0.00150 -2.46540 D50 -2.00373 0.00003 0.00349 0.00107 0.00456 -1.99917 D51 3.10496 0.00000 -0.00127 -0.00100 -0.00226 3.10269 D52 2.08959 -0.00025 -0.00121 -0.00097 -0.00217 2.08741 D53 2.55275 -0.00015 0.00071 0.00017 0.00088 2.55364 D54 -2.72364 0.00009 -0.00132 -0.00083 -0.00216 -2.72580 D55 2.54417 -0.00016 -0.00126 -0.00081 -0.00207 2.54210 D56 3.00734 -0.00006 0.00066 0.00034 0.00099 3.00832 D57 -2.01028 -0.00030 -0.00197 -0.00084 -0.00280 -2.01308 D58 3.11631 -0.00002 0.00005 0.00058 0.00064 3.11695 D59 0.25140 0.00041 0.00121 0.00015 0.00135 0.25276 D60 -0.49128 -0.00128 0.00000 0.00047 0.00048 -0.49080 D61 2.92699 -0.00085 0.00116 0.00004 0.00119 2.92819 D62 -0.40992 -0.00031 -0.00160 -0.00063 -0.00223 -0.41215 D63 -0.38621 -0.00029 -0.00225 -0.00125 -0.00349 -0.38970 D64 -0.81126 -0.00049 -0.00148 -0.00048 -0.00197 -0.81323 D65 -2.27330 -0.00060 -0.00044 -0.00003 -0.00046 -2.27376 D66 1.33241 0.00026 -0.00002 0.00045 0.00042 1.33283 D67 -0.06666 -0.00007 -0.00210 -0.00077 -0.00287 -0.06953 D68 -0.04295 -0.00004 -0.00275 -0.00139 -0.00413 -0.04709 D69 -0.46800 -0.00025 -0.00199 -0.00063 -0.00261 -0.47062 D70 -1.93004 -0.00035 -0.00094 -0.00017 -0.00110 -1.93115 D71 1.67567 0.00051 -0.00053 0.00030 -0.00022 1.67545 D72 -1.25529 0.00034 -0.00098 -0.00053 -0.00151 -1.25680 D73 -1.23158 0.00036 -0.00163 -0.00115 -0.00277 -1.23435 D74 -1.65663 0.00016 -0.00086 -0.00039 -0.00125 -1.65788 D75 -3.11867 0.00005 0.00018 0.00007 0.00026 -3.11841 D76 0.48705 0.00091 0.00060 0.00054 0.00114 0.48819 D77 1.60957 -0.00007 -0.00214 -0.00013 -0.00227 1.60729 D78 1.63327 -0.00004 -0.00279 -0.00075 -0.00354 1.62974 D79 1.20822 -0.00025 -0.00202 0.00001 -0.00202 1.20621 D80 -0.25382 -0.00035 -0.00098 0.00047 -0.00051 -0.25432 D81 -2.93129 0.00051 -0.00056 0.00094 0.00038 -2.93091 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.001368 0.001200 NO Predicted change in Energy=-1.956176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995775 -0.382402 -1.146988 2 1 0 -1.510930 0.393007 -1.683176 3 1 0 -1.399183 -0.608877 -0.178846 4 6 0 -0.285855 -1.345649 -1.837258 5 6 0 0.411251 -2.346971 -1.189909 6 1 0 -0.065974 -1.165276 -2.875051 7 1 0 0.972186 -3.064714 -1.759400 8 1 0 0.084563 -2.687531 -0.226405 9 6 0 0.676808 0.798707 -0.342339 10 1 0 0.117582 1.520690 0.223425 11 1 0 1.004084 1.133539 -1.307770 12 6 0 1.372237 -0.201137 0.309466 13 6 0 2.081034 -1.167439 -0.377124 14 1 0 1.149849 -0.377925 1.347306 15 1 0 2.592918 -1.942848 0.162118 16 1 0 2.485947 -0.945378 -1.345555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074310 0.000000 3 H 1.073000 1.810875 0.000000 4 C 1.381413 2.132481 2.129005 0.000000 5 C 2.416836 3.383131 2.705714 1.381182 0.000000 6 H 2.112728 2.436536 3.058847 1.076055 2.112782 7 H 3.382708 4.257642 3.762004 2.131646 1.074301 8 H 2.707069 3.762645 2.554323 2.129015 1.072869 9 C 2.200003 2.597813 2.513516 2.785635 3.268667 10 H 2.596028 2.749336 2.645271 3.553179 4.128264 11 H 2.514631 2.648512 3.175875 2.844411 3.532604 12 C 2.785965 3.554755 2.843496 2.944080 2.788589 13 C 3.267374 4.128314 3.530328 2.786739 2.200020 14 H 3.290172 4.105838 2.979940 3.624802 3.295472 15 H 4.126436 5.069803 4.222867 3.555487 2.598262 16 H 3.532529 4.228509 4.070464 2.843391 2.508596 6 7 8 9 10 6 H 0.000000 7 H 2.435225 0.000000 8 H 3.058635 1.811137 0.000000 9 C 3.289921 4.125691 3.538085 0.000000 10 H 4.104712 5.068321 4.232324 1.074283 0.000000 11 H 2.980930 4.222596 4.076205 1.072977 1.811168 12 C 3.624799 3.555323 2.850863 1.381361 2.132194 13 C 3.293825 2.596127 2.513821 2.416359 3.382580 14 H 4.463905 4.111207 2.990934 2.112613 2.435862 15 H 4.110805 2.752741 2.645251 3.382614 4.257599 16 H 2.983289 2.637105 3.170842 2.705782 3.761960 11 12 13 14 15 11 H 0.000000 12 C 2.128932 0.000000 13 C 2.705629 1.381138 0.000000 14 H 3.058627 1.076022 2.112842 0.000000 15 H 3.761532 2.131979 1.074275 2.436413 0.000000 16 H 2.553280 2.129164 1.072904 3.059193 1.810930 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 1.067135 -1.210226 0.255531 2 1 0 1.353900 -2.132501 -0.214912 3 1 0 0.890915 -1.275938 1.311920 4 6 0 1.439757 -0.003632 -0.304457 5 6 0 1.073831 1.206597 0.251518 6 1 0 1.800730 -0.006494 -1.318156 7 1 0 1.361582 2.125120 -0.225595 8 1 0 0.902575 1.278355 1.308197 9 6 0 -1.072655 -1.205783 -0.255637 10 1 0 -1.361422 -2.126698 0.216181 11 1 0 -0.897990 -1.272518 -1.312197 12 6 0 -1.440702 0.002201 0.304252 13 6 0 -1.067989 1.210568 -0.251154 14 1 0 -1.801710 0.000689 1.317905 15 1 0 -1.354306 2.130889 0.223290 16 1 0 -0.890534 1.280746 -1.306951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5600903 3.6647170 2.3297985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7159352512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615180638 A.U. after 10 cycles Convg = 0.5945D-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 0.008654935 0.006028108 0.004143007 2 1 0.000064473 0.000002363 0.000020133 3 1 0.000033255 -0.000035087 -0.000050232 4 6 0.000041277 0.000151889 -0.000109298 5 6 0.008483694 0.006031928 0.004133429 6 1 -0.000061391 -0.000053304 -0.000008299 7 1 -0.000079228 -0.000088597 0.000081901 8 1 0.000029222 0.000078075 0.000064164 9 6 -0.008726482 -0.006084639 -0.004123323 10 1 0.000080811 0.000064461 -0.000037261 11 1 -0.000061081 -0.000049641 0.000024112 12 6 -0.000323652 -0.000193730 0.000009442 13 6 -0.008437922 -0.006069063 -0.004258428 14 1 0.000179941 0.000061424 0.000050715 15 1 -0.000020451 -0.000043361 -0.000064593 16 1 0.000142599 0.000199175 0.000124531 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726482 RMS 0.003261397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003671162 RMS 0.000632099 Search for a local minimum. Step number 18 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 10 11 12 13 14 15 16 17 18 DE= -4.52D-06 DEPred=-1.96D-06 R= 2.31D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 4.0363D+00 6.5637D-02 Trust test= 2.31D+00 RLast= 2.19D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00394 0.01100 0.01570 0.02177 0.02376 Eigenvalues --- 0.02799 0.03275 0.03344 0.03454 0.03919 Eigenvalues --- 0.04350 0.04853 0.05200 0.05260 0.05405 Eigenvalues --- 0.05528 0.06367 0.06830 0.07740 0.08884 Eigenvalues --- 0.09903 0.10051 0.10846 0.12175 0.12567 Eigenvalues --- 0.14518 0.25909 0.26479 0.26841 0.28319 Eigenvalues --- 0.29263 0.29900 0.30275 0.33278 0.35830 Eigenvalues --- 0.36379 0.36481 0.41144 0.45818 0.48659 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 18 17 16 15 14 RFO step: Lambda=-2.75941000D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04145 -1.21062 0.06518 0.19110 -0.08710 Iteration 1 RMS(Cart)= 0.00118471 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03015 -0.00004 -0.00017 0.00008 -0.00010 2.03006 R2 2.02768 0.00049 0.00001 -0.00008 -0.00007 2.02761 R3 2.61049 0.00112 0.00047 -0.00069 -0.00023 2.61027 R4 4.15740 -0.00367 -0.00001 0.00000 -0.00001 4.15740 R5 4.75196 -0.00142 -0.00149 -0.00028 -0.00177 4.75020 R6 5.26471 -0.00172 0.00062 -0.00003 0.00059 5.26530 R7 4.74986 -0.00172 -0.00013 -0.00010 -0.00022 4.74963 R8 5.37343 -0.00064 0.00147 -0.00010 0.00137 5.37480 R9 2.61006 0.00075 -0.00003 0.00011 0.00008 2.61013 R10 2.03345 -0.00001 0.00000 -0.00006 -0.00007 2.03338 R11 5.26409 -0.00216 0.00121 0.00030 0.00152 5.26560 R12 5.37516 -0.00059 0.00043 0.00019 0.00062 5.37577 R13 5.56350 -0.00114 0.00049 0.00024 0.00073 5.56423 R14 5.26617 -0.00102 0.00022 0.00026 0.00048 5.26665 R15 5.37323 -0.00026 0.00190 0.00109 0.00299 5.37622 R16 2.03013 0.00067 0.00000 -0.00002 -0.00002 2.03012 R17 2.02743 0.00032 0.00009 -0.00005 0.00005 2.02748 R18 4.15744 -0.00254 0.00000 0.00000 0.00000 4.15743 R19 4.91000 -0.00140 -0.00144 -0.00047 -0.00191 4.90810 R20 4.74056 -0.00120 0.00401 0.00148 0.00549 4.74605 R21 4.90597 -0.00156 0.00027 0.00036 0.00063 4.90660 R22 4.75043 -0.00160 -0.00092 -0.00057 -0.00148 4.74895 R23 2.03010 -0.00002 -0.00011 0.00005 -0.00006 2.03004 R24 2.02763 0.00040 0.00008 -0.00028 -0.00019 2.02744 R25 2.61039 0.00118 -0.00023 0.00056 0.00032 2.61072 R26 2.60997 0.00028 -0.00036 0.00024 -0.00012 2.60985 R27 2.03339 0.00000 0.00002 -0.00001 0.00001 2.03339 R28 2.03008 0.00064 -0.00003 -0.00002 -0.00005 2.03003 R29 2.02749 0.00038 0.00014 -0.00009 0.00006 2.02755 A1 2.00687 -0.00003 0.00056 -0.00039 0.00017 2.00704 A2 2.09477 -0.00008 -0.00064 0.00041 -0.00022 2.09455 A3 1.73109 -0.00011 0.00100 -0.00036 0.00064 1.73174 A4 1.48502 -0.00023 0.00045 -0.00014 0.00031 1.48533 A5 2.09081 -0.00025 -0.00054 -0.00003 -0.00057 2.09024 A6 2.07594 0.00097 0.00010 -0.00006 0.00004 2.07597 A7 0.82061 0.00055 -0.00013 0.00006 -0.00008 0.82053 A8 2.13022 -0.00036 -0.00022 -0.00030 -0.00052 2.12970 A9 2.06014 0.00010 0.00104 -0.00008 0.00097 2.06110 A10 1.70124 -0.00017 -0.00005 -0.00004 -0.00009 1.70115 A11 1.89273 -0.00019 -0.00111 -0.00030 -0.00141 1.89131 A12 2.06056 0.00010 -0.00073 0.00044 -0.00029 2.06026 A13 1.70332 -0.00014 -0.00087 -0.00025 -0.00113 1.70219 A14 1.89205 -0.00015 -0.00068 -0.00024 -0.00092 1.89112 A15 1.21944 -0.00049 -0.00077 -0.00034 -0.00110 1.21833 A16 1.89433 0.00008 0.00204 0.00040 0.00244 1.89677 A17 1.51152 -0.00008 0.00206 0.00048 0.00254 1.51406 A18 2.12115 0.00021 0.00118 0.00054 0.00173 2.12288 A19 1.89764 0.00009 -0.00004 0.00032 0.00028 1.89792 A20 1.51475 -0.00002 0.00006 0.00040 0.00046 1.51522 A21 0.89704 0.00050 -0.00030 0.00001 -0.00029 0.89675 A22 1.00268 0.00044 -0.00086 -0.00017 -0.00103 1.00165 A23 0.75251 0.00037 -0.00021 0.00000 -0.00021 0.75230 A24 1.00220 0.00045 -0.00052 -0.00013 -0.00065 1.00155 A25 0.93108 0.00031 -0.00113 -0.00027 -0.00140 0.92967 A26 0.75272 0.00020 -0.00044 -0.00007 -0.00051 0.75220 A27 2.09374 -0.00034 0.00011 0.00031 0.00042 2.09416 A28 2.09135 -0.00014 0.00025 -0.00024 0.00001 2.09135 A29 2.15906 0.00060 0.00035 0.00017 0.00051 2.15957 A30 2.00753 0.00008 -0.00026 -0.00008 -0.00034 2.00719 A31 1.51210 0.00014 -0.00072 -0.00021 -0.00093 1.51117 A32 1.47923 0.00009 0.00136 0.00072 0.00208 1.48131 A33 1.40781 0.00017 0.00002 0.00003 0.00006 1.40787 A34 2.07705 0.00051 -0.00081 -0.00043 -0.00125 2.07580 A35 0.72417 0.00038 -0.00008 -0.00011 -0.00019 0.72399 A36 1.72912 -0.00022 0.00087 0.00034 0.00121 1.73033 A37 0.82084 0.00059 -0.00017 -0.00019 -0.00035 0.82049 A38 1.48284 -0.00030 0.00052 0.00033 0.00085 1.48369 A39 2.07739 0.00122 -0.00086 -0.00008 -0.00095 2.07644 A40 2.23964 0.00023 0.00076 0.00013 0.00089 2.24053 A41 2.00745 -0.00024 0.00049 -0.00004 0.00045 2.00790 A42 2.09441 -0.00011 -0.00015 0.00011 -0.00005 2.09436 A43 2.09079 -0.00014 -0.00051 -0.00010 -0.00062 2.09018 A44 1.70197 0.00031 -0.00002 -0.00014 -0.00016 1.70181 A45 1.89428 0.00004 0.00036 0.00052 0.00088 1.89516 A46 0.75264 0.00035 -0.00017 -0.00016 -0.00033 0.75232 A47 1.89072 0.00029 0.00032 0.00002 0.00034 1.89106 A48 1.51140 -0.00013 0.00044 0.00052 0.00096 1.51236 A49 2.12119 0.00016 -0.00016 0.00021 0.00005 2.12124 A50 2.12963 -0.00022 -0.00023 -0.00032 -0.00055 2.12908 A51 2.06007 0.00015 -0.00011 0.00047 0.00036 2.06043 A52 2.06076 -0.00003 0.00044 -0.00002 0.00042 2.06118 A53 0.81141 0.00039 -0.00002 0.00004 0.00002 0.81143 A54 0.82058 0.00039 0.00011 -0.00004 0.00007 0.82064 A55 2.24152 0.00057 -0.00083 -0.00026 -0.00109 2.24043 A56 1.74087 -0.00007 -0.00066 -0.00039 -0.00105 1.73983 A57 0.72393 0.00045 0.00000 -0.00002 -0.00003 0.72390 A58 2.16132 0.00020 -0.00064 -0.00041 -0.00106 2.16026 A59 1.51405 0.00022 -0.00154 -0.00061 -0.00215 1.51190 A60 1.40185 0.00032 0.00305 0.00123 0.00428 1.40614 A61 1.55648 -0.00023 -0.00133 -0.00081 -0.00214 1.55434 A62 1.48255 0.00020 -0.00021 0.00007 -0.00013 1.48242 A63 2.07031 0.00074 0.00250 0.00098 0.00347 2.07379 A64 2.09440 -0.00020 0.00054 0.00009 0.00063 2.09503 A65 2.09161 -0.00009 -0.00105 -0.00005 -0.00111 2.09050 A66 2.00716 -0.00005 0.00021 -0.00011 0.00009 2.00725 D1 3.12094 -0.00046 -0.00023 -0.00027 -0.00049 3.12045 D2 0.25491 0.00023 -0.00051 -0.00059 -0.00110 0.25381 D3 2.27766 0.00027 -0.00017 -0.00025 -0.00043 2.27724 D4 1.93666 0.00014 -0.00067 -0.00031 -0.00097 1.93569 D5 -0.48747 -0.00135 -0.00155 -0.00039 -0.00194 -0.48942 D6 2.92969 -0.00066 -0.00184 -0.00071 -0.00256 2.92713 D7 -1.33075 -0.00063 -0.00150 -0.00038 -0.00188 -1.33263 D8 -1.67175 -0.00076 -0.00200 -0.00044 -0.00243 -1.67418 D9 1.03579 -0.00004 0.00151 -0.00050 0.00102 1.03681 D10 -1.66889 0.00016 0.00074 0.00031 0.00105 -1.66784 D11 2.46726 0.00003 0.00013 0.00021 0.00033 2.46760 D12 -2.02037 -0.00035 0.00077 0.00019 0.00096 -2.01941 D13 -3.11512 0.00004 -0.00037 -0.00062 -0.00099 -3.11611 D14 0.49270 0.00098 -0.00057 -0.00056 -0.00113 0.49157 D15 -1.23633 0.00044 -0.00104 -0.00052 -0.00156 -1.23790 D16 -0.24916 -0.00064 0.00018 -0.00037 -0.00019 -0.24935 D17 -2.92452 0.00030 -0.00002 -0.00031 -0.00033 -2.92485 D18 1.62963 -0.00025 -0.00048 -0.00028 -0.00076 1.62887 D19 -2.26946 -0.00069 -0.00140 -0.00087 -0.00227 -2.27173 D20 1.33836 0.00025 -0.00160 -0.00081 -0.00240 1.33596 D21 -0.39067 -0.00029 -0.00206 -0.00077 -0.00283 -0.39351 D22 -1.92681 -0.00050 -0.00162 -0.00098 -0.00259 -1.92940 D23 1.68102 0.00044 -0.00181 -0.00091 -0.00273 1.67829 D24 -0.04802 -0.00011 -0.00228 -0.00088 -0.00316 -0.05118 D25 -2.27090 -0.00067 -0.00097 -0.00079 -0.00175 -2.27265 D26 1.33692 0.00027 -0.00116 -0.00073 -0.00189 1.33504 D27 -0.39211 -0.00027 -0.00163 -0.00069 -0.00232 -0.39443 D28 -1.66808 0.00013 -0.00037 0.00020 -0.00017 -1.66825 D29 -2.14316 -0.00001 0.00099 0.00005 0.00104 -2.14212 D30 2.46763 0.00005 0.00011 -0.00032 -0.00021 2.46742 D31 1.99255 -0.00009 0.00147 -0.00047 0.00100 1.99355 D32 -2.07840 0.00021 -0.00154 -0.00020 -0.00174 -2.08013 D33 -2.55347 0.00008 -0.00018 -0.00035 -0.00053 -2.55400 D34 -2.53285 0.00020 -0.00184 -0.00019 -0.00203 -2.53488 D35 -3.00793 0.00007 -0.00048 -0.00034 -0.00082 -3.00875 D36 -0.94486 0.00067 -0.00077 0.00007 -0.00070 -0.94556 D37 -1.91611 -0.00012 -0.00018 0.00015 -0.00002 -1.91613 D38 -1.20419 -0.00006 0.00098 0.00069 0.00167 -1.20252 D39 2.42490 0.00005 0.00127 -0.00011 0.00116 2.42606 D40 3.13682 0.00011 0.00243 0.00043 0.00286 3.13968 D41 1.71287 -0.00006 -0.00090 -0.00008 -0.00098 1.71189 D42 2.42479 0.00000 0.00026 0.00046 0.00072 2.42551 D43 -3.13737 -0.00006 -0.00227 -0.00048 -0.00274 -3.14011 D44 -2.42545 0.00000 -0.00111 0.00006 -0.00104 -2.42649 D45 2.68583 0.00010 -0.00031 -0.00057 -0.00088 2.68494 D46 1.67055 -0.00015 -0.00026 -0.00054 -0.00080 1.66975 D47 2.13677 -0.00006 0.00234 0.00055 0.00289 2.13966 D48 -1.45012 0.00016 0.00081 -0.00055 0.00026 -1.44986 D49 -2.46540 -0.00010 0.00087 -0.00052 0.00035 -2.46505 D50 -1.99917 0.00000 0.00347 0.00057 0.00404 -1.99514 D51 3.10269 0.00002 -0.00179 -0.00083 -0.00262 3.10007 D52 2.08741 -0.00024 -0.00174 -0.00080 -0.00253 2.08488 D53 2.55364 -0.00014 0.00086 0.00029 0.00115 2.55479 D54 -2.72580 0.00009 -0.00162 -0.00085 -0.00248 -2.72828 D55 2.54210 -0.00017 -0.00157 -0.00082 -0.00239 2.53971 D56 3.00832 -0.00007 0.00103 0.00027 0.00130 3.00962 D57 -2.01308 -0.00027 -0.00237 -0.00070 -0.00307 -2.01615 D58 3.11695 -0.00005 0.00124 0.00048 0.00172 3.11867 D59 0.25276 0.00038 0.00077 -0.00004 0.00073 0.25348 D60 -0.49080 -0.00130 0.00094 0.00039 0.00132 -0.48948 D61 2.92819 -0.00087 0.00046 -0.00013 0.00033 2.92852 D62 -0.41215 -0.00030 -0.00142 -0.00052 -0.00194 -0.41408 D63 -0.38970 -0.00028 -0.00246 -0.00113 -0.00358 -0.39329 D64 -0.81323 -0.00047 -0.00123 -0.00037 -0.00159 -0.81482 D65 -2.27376 -0.00059 -0.00017 0.00003 -0.00014 -2.27390 D66 1.33283 0.00024 0.00052 0.00025 0.00077 1.33360 D67 -0.06953 -0.00007 -0.00170 -0.00063 -0.00233 -0.07186 D68 -0.04709 -0.00004 -0.00274 -0.00124 -0.00398 -0.05106 D69 -0.47062 -0.00024 -0.00151 -0.00047 -0.00198 -0.47260 D70 -1.93115 -0.00035 -0.00045 -0.00008 -0.00053 -1.93168 D71 1.67545 0.00048 0.00024 0.00014 0.00038 1.67583 D72 -1.25680 0.00034 -0.00121 -0.00059 -0.00180 -1.25860 D73 -1.23435 0.00036 -0.00225 -0.00120 -0.00345 -1.23780 D74 -1.65788 0.00017 -0.00102 -0.00044 -0.00146 -1.65934 D75 -3.11841 0.00005 0.00004 -0.00005 -0.00001 -3.11842 D76 0.48819 0.00088 0.00073 0.00017 0.00090 0.48909 D77 1.60729 -0.00007 -0.00082 0.00000 -0.00082 1.60648 D78 1.62974 -0.00004 -0.00186 -0.00061 -0.00246 1.62727 D79 1.20621 -0.00024 -0.00062 0.00015 -0.00047 1.20574 D80 -0.25432 -0.00035 0.00043 0.00055 0.00098 -0.25334 D81 -2.93091 0.00048 0.00112 0.00077 0.00189 -2.92902 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006964 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.721899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995480 -0.381967 -1.148119 2 1 0 -1.510155 0.393214 -1.684994 3 1 0 -1.399914 -0.608610 -0.180485 4 6 0 -0.286074 -1.345916 -1.837698 5 6 0 0.410822 -2.346588 -1.189031 6 1 0 -0.066503 -1.167704 -2.875893 7 1 0 0.970941 -3.065963 -1.757246 8 1 0 0.084682 -2.685088 -0.224587 9 6 0 0.676522 0.798426 -0.341222 10 1 0 0.118015 1.520412 0.225185 11 1 0 1.003962 1.133228 -1.306494 12 6 0 1.372064 -0.202045 0.309863 13 6 0 2.081388 -1.166882 -0.378112 14 1 0 1.150086 -0.379819 1.347626 15 1 0 2.593664 -1.943208 0.159379 16 1 0 2.486722 -0.941692 -1.345678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.072963 1.810899 0.000000 4 C 1.381294 2.132198 2.128524 0.000000 5 C 2.416421 3.382698 2.704902 1.381222 0.000000 6 H 2.113193 2.436973 3.058725 1.076021 2.112607 7 H 3.382555 4.257578 3.761079 2.131929 1.074292 8 H 2.706294 3.761947 2.552985 2.129076 1.072894 9 C 2.200000 2.598360 2.513398 2.786437 3.268101 10 H 2.597091 2.751418 2.646018 3.554520 4.127885 11 H 2.513696 2.647955 3.174982 2.844737 3.531958 12 C 2.786278 3.555415 2.844221 2.944466 2.787424 13 C 3.267433 4.128078 3.531315 2.786991 2.200020 14 H 3.291231 4.107463 2.981605 3.625216 3.293831 15 H 4.126618 5.069705 4.224372 3.554991 2.597253 16 H 3.532429 4.227545 4.071186 2.844974 2.511500 6 7 8 9 10 6 H 0.000000 7 H 2.435375 0.000000 8 H 3.058551 1.810956 0.000000 9 C 3.292766 4.126174 3.535357 0.000000 10 H 4.108126 5.068763 4.229615 1.074249 0.000000 11 H 2.983822 4.223443 4.073713 1.072874 1.811313 12 C 3.626432 3.554696 2.847541 1.381533 2.132292 13 C 3.294290 2.596462 2.513037 2.416081 3.382359 14 H 4.465307 4.109464 2.986839 2.112992 2.436375 15 H 4.109838 2.750865 2.644391 3.382690 4.257914 16 H 2.985230 2.641876 3.172707 2.704398 3.760365 11 12 13 14 15 11 H 0.000000 12 C 2.128629 0.000000 13 C 2.704301 1.381072 0.000000 14 H 3.058597 1.076026 2.113046 0.000000 15 H 3.760371 2.132275 1.074246 2.437218 0.000000 16 H 2.550570 2.128463 1.072935 3.058788 1.810985 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 1.068926 -1.208937 0.254415 2 1 0 1.357183 -2.130330 -0.216728 3 1 0 0.893698 -1.275384 1.310886 4 6 0 1.440282 -0.001557 -0.304424 5 6 0 1.071722 1.207481 0.252500 6 1 0 1.802863 -0.002309 -1.317516 7 1 0 1.358890 2.127244 -0.222553 8 1 0 0.898338 1.277596 1.308967 9 6 0 -1.071351 -1.207154 -0.254712 10 1 0 -1.359796 -2.128070 0.217223 11 1 0 -0.896628 -1.273491 -1.311183 12 6 0 -1.440479 0.000896 0.304745 13 6 0 -1.069569 1.208925 -0.252436 14 1 0 -1.801403 -0.000103 1.318434 15 1 0 -1.356028 2.129841 0.220703 16 1 0 -0.894302 1.277076 -1.308763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611081 3.6640941 2.3299079 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7185084223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615183488 A.U. after 9 cycles Convg = 0.8237D-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 0.008517664 0.006038481 0.004182367 2 1 0.000039178 0.000055886 0.000034136 3 1 0.000036857 0.000029198 -0.000004868 4 6 0.000205647 -0.000033516 -0.000099390 5 6 0.008543223 0.005997397 0.004110313 6 1 -0.000057999 0.000038635 -0.000005470 7 1 -0.000068600 -0.000062707 0.000041877 8 1 0.000002252 0.000076687 0.000033746 9 6 -0.008589706 -0.006264767 -0.004026610 10 1 0.000009221 0.000055490 -0.000067827 11 1 -0.000035906 0.000047261 -0.000019969 12 6 -0.000354777 0.000007966 0.000008840 13 6 -0.008433597 -0.006055791 -0.004247478 14 1 0.000137311 0.000047443 0.000027184 15 1 0.000005137 -0.000008814 -0.000014203 16 1 0.000044092 0.000031152 0.000047353 ------------------------------------------------------------------- Cartesian Forces: Max 0.008589706 RMS 0.003252204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003682501 RMS 0.000633132 Search for a local minimum. Step number 19 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 10 11 12 13 14 15 16 17 18 19 DE= -2.85D-06 DEPred=-1.72D-06 R= 1.66D+00 SS= 1.41D+00 RLast= 2.01D-02 DXNew= 4.0363D+00 6.0295D-02 Trust test= 1.66D+00 RLast= 2.01D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.01044 0.01231 0.02159 0.02245 Eigenvalues --- 0.02863 0.03160 0.03344 0.03501 0.03708 Eigenvalues --- 0.03949 0.04840 0.05209 0.05311 0.05393 Eigenvalues --- 0.05523 0.06361 0.06857 0.07627 0.08886 Eigenvalues --- 0.09877 0.10083 0.11078 0.12037 0.12599 Eigenvalues --- 0.14784 0.26073 0.26432 0.26785 0.28274 Eigenvalues --- 0.29345 0.29949 0.30691 0.33373 0.35878 Eigenvalues --- 0.36374 0.36479 0.41280 0.45851 0.49194 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 19 18 17 16 15 RFO step: Lambda=-2.45222102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43006 -0.27860 -0.36639 0.23224 -0.01730 Iteration 1 RMS(Cart)= 0.00054147 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000139 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03006 0.00000 -0.00006 0.00000 -0.00006 2.03000 R2 2.02761 0.00050 -0.00004 0.00002 -0.00002 2.02759 R3 2.61027 0.00127 0.00009 0.00012 0.00021 2.61048 R4 4.15740 -0.00368 -0.00001 0.00000 -0.00001 4.15739 R5 4.75020 -0.00140 -0.00088 -0.00024 -0.00112 4.74908 R6 5.26530 -0.00173 -0.00026 0.00030 0.00004 5.26534 R7 4.74963 -0.00173 0.00009 -0.00052 -0.00044 4.74920 R8 5.37480 -0.00063 -0.00064 0.00029 -0.00035 5.37445 R9 2.61013 0.00077 -0.00002 0.00008 0.00006 2.61019 R10 2.03338 0.00000 -0.00004 0.00001 -0.00003 2.03335 R11 5.26560 -0.00215 0.00002 0.00011 0.00014 5.26575 R12 5.37577 -0.00056 -0.00123 0.00010 -0.00113 5.37464 R13 5.56423 -0.00113 -0.00027 0.00041 0.00013 5.56437 R14 5.26665 -0.00105 0.00002 0.00006 0.00008 5.26673 R15 5.37622 -0.00030 0.00079 0.00062 0.00141 5.37763 R16 2.03012 0.00067 -0.00004 -0.00001 -0.00005 2.03007 R17 2.02748 0.00031 0.00002 0.00003 0.00005 2.02753 R18 4.15743 -0.00254 0.00000 0.00000 0.00000 4.15743 R19 4.90810 -0.00139 -0.00051 -0.00011 -0.00062 4.90748 R20 4.74605 -0.00126 0.00193 0.00072 0.00265 4.74870 R21 4.90660 -0.00155 0.00017 0.00049 0.00066 4.90727 R22 4.74895 -0.00158 -0.00070 -0.00021 -0.00091 4.74805 R23 2.03004 0.00000 -0.00004 0.00000 -0.00003 2.03001 R24 2.02744 0.00045 -0.00001 0.00013 0.00012 2.02756 R25 2.61072 0.00107 0.00014 -0.00055 -0.00041 2.61031 R26 2.60985 0.00035 -0.00008 0.00021 0.00013 2.60997 R27 2.03339 -0.00001 0.00002 -0.00005 -0.00004 2.03335 R28 2.03003 0.00065 -0.00005 0.00005 0.00000 2.03003 R29 2.02755 0.00041 0.00002 0.00000 0.00002 2.02758 A1 2.00704 -0.00006 0.00030 -0.00007 0.00023 2.00728 A2 2.09455 -0.00005 0.00028 -0.00007 0.00021 2.09476 A3 1.73174 -0.00011 -0.00037 -0.00009 -0.00046 1.73128 A4 1.48533 -0.00024 -0.00018 -0.00026 -0.00045 1.48488 A5 2.09024 -0.00023 -0.00045 0.00031 -0.00014 2.09010 A6 2.07597 0.00098 0.00021 -0.00027 -0.00006 2.07591 A7 0.82053 0.00055 0.00006 -0.00008 -0.00003 0.82050 A8 2.12970 -0.00037 -0.00046 -0.00020 -0.00065 2.12906 A9 2.06110 0.00009 0.00053 -0.00017 0.00035 2.06146 A10 1.70115 -0.00018 -0.00001 -0.00002 -0.00003 1.70113 A11 1.89131 -0.00017 -0.00038 -0.00006 -0.00044 1.89088 A12 2.06026 0.00010 0.00005 0.00040 0.00045 2.06071 A13 1.70219 -0.00014 -0.00025 -0.00029 -0.00054 1.70165 A14 1.89112 -0.00014 -0.00013 -0.00015 -0.00028 1.89084 A15 1.21833 -0.00047 -0.00029 -0.00016 -0.00045 1.21788 A16 1.89677 0.00007 0.00063 0.00025 0.00088 1.89765 A17 1.51406 -0.00010 0.00057 0.00024 0.00081 1.51487 A18 2.12288 0.00020 0.00053 0.00022 0.00075 2.12363 A19 1.89792 0.00008 0.00014 0.00019 0.00032 1.89825 A20 1.51522 -0.00003 0.00019 0.00022 0.00040 1.51562 A21 0.89675 0.00049 -0.00003 -0.00012 -0.00015 0.89659 A22 1.00165 0.00046 -0.00038 -0.00005 -0.00044 1.00121 A23 0.75230 0.00037 0.00008 -0.00010 -0.00002 0.75227 A24 1.00155 0.00045 -0.00009 -0.00011 -0.00020 1.00135 A25 0.92967 0.00033 -0.00049 -0.00004 -0.00054 0.92914 A26 0.75220 0.00023 -0.00019 0.00002 -0.00017 0.75203 A27 2.09416 -0.00035 0.00041 0.00017 0.00059 2.09475 A28 2.09135 -0.00015 -0.00020 -0.00027 -0.00047 2.09088 A29 2.15957 0.00059 0.00010 0.00004 0.00013 2.15970 A30 2.00719 0.00010 -0.00011 0.00001 -0.00010 2.00710 A31 1.51117 0.00015 -0.00044 0.00009 -0.00034 1.51082 A32 1.48131 0.00007 0.00086 0.00048 0.00133 1.48265 A33 1.40787 0.00018 0.00004 0.00005 0.00009 1.40796 A34 2.07580 0.00053 -0.00051 -0.00018 -0.00070 2.07511 A35 0.72399 0.00038 -0.00007 -0.00006 -0.00013 0.72386 A36 1.73033 -0.00027 0.00087 -0.00041 0.00046 1.73079 A37 0.82049 0.00063 -0.00011 0.00013 0.00002 0.82050 A38 1.48369 -0.00035 0.00119 -0.00048 0.00071 1.48440 A39 2.07644 0.00123 -0.00046 -0.00014 -0.00060 2.07585 A40 2.24053 0.00022 0.00090 -0.00039 0.00051 2.24103 A41 2.00790 -0.00027 -0.00018 -0.00028 -0.00046 2.00745 A42 2.09436 -0.00012 0.00029 0.00029 0.00058 2.09495 A43 2.09018 -0.00010 -0.00022 0.00009 -0.00013 2.09005 A44 1.70181 0.00033 0.00015 -0.00014 0.00001 1.70182 A45 1.89516 0.00002 0.00072 0.00033 0.00105 1.89621 A46 0.75232 0.00039 -0.00003 0.00004 0.00001 0.75233 A47 1.89106 0.00031 0.00011 0.00005 0.00016 1.89122 A48 1.51236 -0.00015 0.00070 0.00034 0.00104 1.51341 A49 2.12124 0.00016 0.00083 0.00018 0.00101 2.12225 A50 2.12908 -0.00022 -0.00014 -0.00016 -0.00030 2.12878 A51 2.06043 0.00014 0.00014 0.00023 0.00037 2.06080 A52 2.06118 -0.00003 0.00032 -0.00007 0.00026 2.06144 A53 0.81143 0.00039 0.00008 0.00002 0.00009 0.81153 A54 0.82064 0.00039 -0.00001 -0.00004 -0.00005 0.82059 A55 2.24043 0.00058 -0.00027 -0.00007 -0.00033 2.24010 A56 1.73983 -0.00006 -0.00047 -0.00008 -0.00055 1.73928 A57 0.72390 0.00045 0.00000 -0.00002 -0.00002 0.72389 A58 2.16026 0.00021 -0.00047 -0.00014 -0.00061 2.15965 A59 1.51190 0.00024 -0.00076 -0.00021 -0.00097 1.51093 A60 1.40614 0.00026 0.00165 0.00057 0.00222 1.40835 A61 1.55434 -0.00021 -0.00088 -0.00040 -0.00128 1.55306 A62 1.48242 0.00021 0.00014 0.00009 0.00023 1.48265 A63 2.07379 0.00070 0.00127 0.00047 0.00174 2.07552 A64 2.09503 -0.00020 0.00041 -0.00022 0.00020 2.09522 A65 2.09050 -0.00004 -0.00067 0.00024 -0.00043 2.09007 A66 2.00725 -0.00009 0.00012 -0.00012 -0.00001 2.00724 D1 3.12045 -0.00046 -0.00028 -0.00041 -0.00068 3.11977 D2 0.25381 0.00023 -0.00080 -0.00059 -0.00140 0.25242 D3 2.27724 0.00025 -0.00043 -0.00045 -0.00088 2.27636 D4 1.93569 0.00013 -0.00059 -0.00044 -0.00102 1.93467 D5 -0.48942 -0.00132 0.00013 -0.00003 0.00011 -0.48931 D6 2.92713 -0.00063 -0.00039 -0.00021 -0.00060 2.92653 D7 -1.33263 -0.00061 -0.00002 -0.00007 -0.00008 -1.33271 D8 -1.67418 -0.00074 -0.00018 -0.00005 -0.00023 -1.67441 D9 1.03681 -0.00006 -0.00076 0.00002 -0.00074 1.03607 D10 -1.66784 0.00016 0.00058 0.00011 0.00070 -1.66714 D11 2.46760 0.00003 -0.00012 0.00013 0.00001 2.46760 D12 -2.01941 -0.00036 -0.00039 0.00029 -0.00010 -2.01951 D13 -3.11611 0.00005 -0.00074 -0.00058 -0.00133 -3.11744 D14 0.49157 0.00098 -0.00096 -0.00038 -0.00135 0.49023 D15 -1.23790 0.00044 -0.00093 -0.00026 -0.00120 -1.23910 D16 -0.24935 -0.00065 -0.00015 -0.00048 -0.00063 -0.24998 D17 -2.92485 0.00029 -0.00037 -0.00028 -0.00065 -2.92550 D18 1.62887 -0.00025 -0.00034 -0.00017 -0.00050 1.62836 D19 -2.27173 -0.00068 -0.00076 -0.00076 -0.00151 -2.27324 D20 1.33596 0.00025 -0.00098 -0.00056 -0.00154 1.33443 D21 -0.39351 -0.00029 -0.00095 -0.00044 -0.00139 -0.39490 D22 -1.92940 -0.00049 -0.00077 -0.00084 -0.00161 -1.93101 D23 1.67829 0.00044 -0.00100 -0.00063 -0.00163 1.67666 D24 -0.05118 -0.00010 -0.00097 -0.00052 -0.00148 -0.05266 D25 -2.27265 -0.00066 -0.00062 -0.00061 -0.00123 -2.27389 D26 1.33504 0.00027 -0.00085 -0.00041 -0.00125 1.33378 D27 -0.39443 -0.00027 -0.00082 -0.00029 -0.00111 -0.39554 D28 -1.66825 0.00011 0.00057 -0.00008 0.00049 -1.66776 D29 -2.14212 -0.00002 -0.00031 -0.00012 -0.00044 -2.14255 D30 2.46742 0.00003 0.00041 -0.00048 -0.00007 2.46735 D31 1.99355 -0.00009 -0.00048 -0.00052 -0.00100 1.99255 D32 -2.08013 0.00019 0.00011 -0.00045 -0.00035 -2.08048 D33 -2.55400 0.00007 -0.00078 -0.00050 -0.00128 -2.55528 D34 -2.53488 0.00018 -0.00004 -0.00042 -0.00046 -2.53535 D35 -3.00875 0.00006 -0.00093 -0.00046 -0.00139 -3.01014 D36 -0.94556 0.00065 0.00015 -0.00027 -0.00011 -0.94567 D37 -1.91613 -0.00013 0.00054 -0.00004 0.00050 -1.91563 D38 -1.20252 -0.00007 0.00037 0.00053 0.00090 -1.20162 D39 2.42606 0.00002 0.00072 -0.00040 0.00032 2.42639 D40 3.13968 0.00008 0.00055 0.00017 0.00072 3.14040 D41 1.71189 -0.00006 0.00030 -0.00030 0.00000 1.71189 D42 2.42551 0.00000 0.00013 0.00027 0.00040 2.42591 D43 -3.14011 -0.00004 -0.00045 -0.00030 -0.00075 -3.14086 D44 -2.42649 0.00003 -0.00062 0.00027 -0.00035 -2.42685 D45 2.68494 0.00010 -0.00084 -0.00043 -0.00127 2.68367 D46 1.66975 -0.00015 -0.00081 -0.00041 -0.00122 1.66853 D47 2.13966 -0.00008 0.00066 0.00003 0.00069 2.14035 D48 -1.44986 0.00015 -0.00020 -0.00056 -0.00076 -1.45062 D49 -2.46505 -0.00011 -0.00017 -0.00054 -0.00071 -2.46576 D50 -1.99514 -0.00003 0.00130 -0.00010 0.00120 -1.99394 D51 3.10007 0.00002 -0.00090 -0.00072 -0.00163 3.09845 D52 2.08488 -0.00024 -0.00088 -0.00070 -0.00158 2.08330 D53 2.55479 -0.00016 0.00060 -0.00027 0.00034 2.55513 D54 -2.72828 0.00010 -0.00079 -0.00066 -0.00146 -2.72974 D55 2.53971 -0.00016 -0.00077 -0.00064 -0.00141 2.53830 D56 3.00962 -0.00009 0.00071 -0.00021 0.00050 3.01013 D57 -2.01615 -0.00021 -0.00119 -0.00015 -0.00134 -2.01749 D58 3.11867 -0.00007 0.00151 -0.00036 0.00115 3.11982 D59 0.25348 0.00037 0.00011 -0.00038 -0.00028 0.25321 D60 -0.48948 -0.00132 0.00121 -0.00019 0.00102 -0.48846 D61 2.92852 -0.00088 -0.00019 -0.00022 -0.00041 2.92811 D62 -0.41408 -0.00030 -0.00039 -0.00027 -0.00067 -0.41475 D63 -0.39329 -0.00026 -0.00102 -0.00066 -0.00167 -0.39496 D64 -0.81482 -0.00046 -0.00027 -0.00016 -0.00043 -0.81525 D65 -2.27390 -0.00060 0.00011 -0.00005 0.00006 -2.27384 D66 1.33360 0.00022 0.00043 0.00023 0.00065 1.33425 D67 -0.07186 -0.00006 -0.00033 -0.00040 -0.00073 -0.07259 D68 -0.05106 -0.00002 -0.00096 -0.00079 -0.00174 -0.05280 D69 -0.47260 -0.00022 -0.00021 -0.00029 -0.00050 -0.47309 D70 -1.93168 -0.00036 0.00017 -0.00018 -0.00001 -1.93168 D71 1.67583 0.00046 0.00049 0.00010 0.00058 1.67641 D72 -1.25860 0.00035 -0.00067 -0.00006 -0.00073 -1.25933 D73 -1.23780 0.00038 -0.00129 -0.00045 -0.00174 -1.23955 D74 -1.65934 0.00018 -0.00055 0.00005 -0.00050 -1.65984 D75 -3.11842 0.00004 -0.00017 0.00016 -0.00001 -3.11842 D76 0.48909 0.00086 0.00015 0.00044 0.00058 0.48967 D77 1.60648 -0.00007 0.00071 0.00001 0.00071 1.60719 D78 1.62727 -0.00004 0.00008 -0.00038 -0.00030 1.62697 D79 1.20574 -0.00024 0.00082 0.00012 0.00095 1.20668 D80 -0.25334 -0.00038 0.00120 0.00024 0.00144 -0.25190 D81 -2.92902 0.00045 0.00152 0.00051 0.00203 -2.92700 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003122 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-7.314325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995517 -0.382078 -1.148516 2 1 0 -1.509672 0.393633 -1.685064 3 1 0 -1.399954 -0.609059 -0.180974 4 6 0 -0.285901 -1.345920 -1.838252 5 6 0 0.410684 -2.346400 -1.188893 6 1 0 -0.066569 -1.168103 -2.876547 7 1 0 0.970298 -3.066926 -1.756098 8 1 0 0.084371 -2.683436 -0.223966 9 6 0 0.676296 0.797953 -0.340707 10 1 0 0.118059 1.520404 0.225342 11 1 0 1.003625 1.132608 -1.306137 12 6 0 1.371717 -0.202512 0.310054 13 6 0 2.081501 -1.166685 -0.378509 14 1 0 1.150581 -0.380268 1.347979 15 1 0 2.593926 -1.943359 0.158339 16 1 0 2.487300 -0.940055 -1.345557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 H 1.072953 1.810999 0.000000 4 C 1.381406 2.132399 2.128532 0.000000 5 C 2.416111 3.382564 2.704194 1.381253 0.000000 6 H 2.113498 2.437457 3.058850 1.076003 2.112896 7 H 3.382602 4.258024 3.760349 2.132287 1.074266 8 H 2.705032 3.760869 2.551100 2.128842 1.072921 9 C 2.199997 2.597927 2.513167 2.786513 3.267556 10 H 2.597494 2.751140 2.646520 3.554914 4.127695 11 H 2.513103 2.646947 3.174364 2.844139 3.531122 12 C 2.786300 3.555037 2.844038 2.944537 2.786877 13 C 3.267501 4.127736 3.531359 2.787035 2.200018 14 H 3.292147 4.107946 2.982495 3.626021 3.293758 15 H 4.126690 5.069436 4.224520 3.554815 2.596925 16 H 3.532730 4.227265 4.071432 2.845720 2.512904 6 7 8 9 10 6 H 0.000000 7 H 2.436397 0.000000 8 H 3.058628 1.810901 0.000000 9 C 3.293586 4.126386 3.533281 0.000000 10 H 4.108999 5.069123 4.227917 1.074232 0.000000 11 H 2.984087 4.223703 4.071648 1.072937 1.811088 12 C 3.627045 3.554574 2.845597 1.381315 2.132433 13 C 3.294601 2.596813 2.512558 2.415747 3.382335 14 H 4.466403 4.109249 2.985364 2.113010 2.437000 15 H 4.109718 2.750207 2.644189 3.382476 4.258176 16 H 2.986332 2.644508 3.173549 2.703725 3.759639 11 12 13 14 15 11 H 0.000000 12 C 2.128405 0.000000 13 C 2.703527 1.381139 0.000000 14 H 3.058549 1.076005 2.113250 0.000000 15 H 3.759697 2.132455 1.074247 2.437569 0.000000 16 H 2.549270 2.128273 1.072948 3.058646 1.810992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070015 -1.208102 0.254189 2 1 0 1.358275 -2.129351 -0.217162 3 1 0 0.894868 -1.274529 1.310664 4 6 0 1.440439 -0.000335 -0.304709 5 6 0 1.070577 1.208010 0.252933 6 1 0 1.803600 -0.000508 -1.317575 7 1 0 1.357423 2.128671 -0.220509 8 1 0 0.896108 1.276570 1.309351 9 6 0 -1.070399 -1.207733 -0.254351 10 1 0 -1.358414 -2.129140 0.216851 11 1 0 -0.895208 -1.273758 -1.310827 12 6 0 -1.440289 -0.000101 0.304968 13 6 0 -1.070493 1.208014 -0.252932 14 1 0 -1.802055 -0.001021 1.318334 15 1 0 -1.357310 2.129035 0.219787 16 1 0 -0.896380 1.275511 -1.309504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618449 3.6639496 2.3301675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7239344774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184571 A.U. after 10 cycles Convg = 0.2961D-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 0.008610488 0.005966695 0.004110399 2 1 -0.000001390 0.000039782 0.000017164 3 1 0.000019869 0.000040259 -0.000013903 4 6 0.000077079 0.000016382 0.000012550 5 6 0.008584986 0.006015705 0.004145616 6 1 -0.000035320 0.000047830 0.000005780 7 1 -0.000049195 -0.000036915 0.000004021 8 1 -0.000001001 0.000043518 0.000000942 9 6 -0.008601853 -0.006073479 -0.004191293 10 1 -0.000018977 0.000014633 -0.000018611 11 1 -0.000027896 0.000032237 0.000019167 12 6 -0.000162848 -0.000022148 0.000089928 13 6 -0.008474451 -0.006068514 -0.004212421 14 1 0.000076977 0.000008750 0.000016631 15 1 0.000018616 0.000016955 0.000005385 16 1 -0.000015083 -0.000041688 0.000008644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008610488 RMS 0.003255171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003668489 RMS 0.000632265 Search for a local minimum. Step number 20 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 10 11 12 13 14 15 16 17 18 19 20 DE= -1.08D-06 DEPred=-7.31D-07 R= 1.48D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 4.0363D+00 3.2405D-02 Trust test= 1.48D+00 RLast= 1.08D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00364 0.01029 0.01100 0.02008 0.02212 Eigenvalues --- 0.02740 0.02964 0.03326 0.03417 0.03550 Eigenvalues --- 0.03966 0.04857 0.05113 0.05208 0.05394 Eigenvalues --- 0.05523 0.06373 0.06783 0.07573 0.08812 Eigenvalues --- 0.09884 0.10111 0.11357 0.11854 0.12423 Eigenvalues --- 0.14787 0.26233 0.26572 0.26830 0.28326 Eigenvalues --- 0.29417 0.29968 0.31964 0.33696 0.35979 Eigenvalues --- 0.36375 0.36475 0.41391 0.45826 0.48909 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 20 19 18 17 16 RFO step: Lambda=-2.30084943D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42623 -0.28647 -0.50795 0.44094 -0.07276 Iteration 1 RMS(Cart)= 0.00022055 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03000 0.00002 0.00001 0.00003 0.00003 2.03003 R2 2.02759 0.00050 -0.00001 -0.00004 -0.00006 2.02753 R3 2.61048 0.00116 -0.00020 0.00010 -0.00010 2.61038 R4 4.15739 -0.00367 0.00000 0.00000 0.00000 4.15739 R5 4.74908 -0.00140 -0.00002 -0.00032 -0.00033 4.74875 R6 5.26534 -0.00171 -0.00022 0.00017 -0.00005 5.26530 R7 4.74920 -0.00173 -0.00018 -0.00036 -0.00053 4.74866 R8 5.37445 -0.00062 -0.00060 0.00002 -0.00058 5.37387 R9 2.61019 0.00077 0.00003 0.00003 0.00006 2.61025 R10 2.03335 0.00000 -0.00003 0.00000 -0.00003 2.03332 R11 5.26575 -0.00215 -0.00021 0.00015 -0.00006 5.26568 R12 5.37464 -0.00055 -0.00042 0.00005 -0.00037 5.37428 R13 5.56437 -0.00113 -0.00006 0.00001 -0.00005 5.56432 R14 5.26673 -0.00104 0.00002 -0.00007 -0.00005 5.26669 R15 5.37763 -0.00030 0.00031 -0.00019 0.00011 5.37774 R16 2.03007 0.00068 -0.00003 0.00001 -0.00002 2.03004 R17 2.02753 0.00030 0.00000 -0.00001 -0.00001 2.02752 R18 4.15743 -0.00255 0.00000 0.00000 0.00000 4.15743 R19 4.90748 -0.00139 -0.00001 0.00007 0.00006 4.90754 R20 4.74870 -0.00128 0.00045 -0.00009 0.00037 4.74907 R21 4.90727 -0.00155 0.00026 0.00033 0.00059 4.90786 R22 4.74805 -0.00159 -0.00028 -0.00011 -0.00039 4.74766 R23 2.03001 0.00001 0.00001 0.00001 0.00002 2.03003 R24 2.02756 0.00041 0.00001 -0.00003 -0.00002 2.02753 R25 2.61031 0.00117 -0.00015 0.00018 0.00003 2.61034 R26 2.60997 0.00034 0.00015 0.00007 0.00022 2.61020 R27 2.03335 0.00000 -0.00003 0.00001 -0.00002 2.03334 R28 2.03003 0.00064 0.00000 0.00001 0.00001 2.03004 R29 2.02758 0.00042 -0.00004 -0.00001 -0.00005 2.02753 A1 2.00728 -0.00007 -0.00003 -0.00009 -0.00012 2.00716 A2 2.09476 -0.00006 0.00027 0.00003 0.00031 2.09506 A3 1.73128 -0.00011 -0.00057 0.00018 -0.00039 1.73088 A4 1.48488 -0.00023 -0.00041 0.00010 -0.00031 1.48457 A5 2.09010 -0.00023 0.00007 0.00004 0.00011 2.09020 A6 2.07591 0.00096 -0.00008 -0.00018 -0.00026 2.07566 A7 0.82050 0.00055 0.00001 0.00004 0.00005 0.82055 A8 2.12906 -0.00035 -0.00032 0.00006 -0.00027 2.12879 A9 2.06146 0.00008 -0.00007 -0.00011 -0.00018 2.06128 A10 1.70113 -0.00016 -0.00002 0.00007 0.00005 1.70118 A11 1.89088 -0.00015 0.00001 0.00007 0.00008 1.89095 A12 2.06071 0.00010 0.00045 0.00007 0.00052 2.06123 A13 1.70165 -0.00012 -0.00010 0.00003 -0.00007 1.70158 A14 1.89084 -0.00014 -0.00003 0.00009 0.00006 1.89090 A15 1.21788 -0.00047 -0.00008 0.00000 -0.00008 1.21780 A16 1.89765 0.00005 0.00000 0.00006 0.00006 1.89770 A17 1.51487 -0.00010 -0.00003 0.00007 0.00004 1.51491 A18 2.12363 0.00020 0.00015 0.00004 0.00020 2.12383 A19 1.89825 0.00008 0.00022 0.00002 0.00024 1.89848 A20 1.51562 -0.00004 0.00024 0.00001 0.00025 1.51587 A21 0.89659 0.00051 -0.00001 0.00005 0.00004 0.89663 A22 1.00121 0.00048 -0.00004 0.00010 0.00006 1.00127 A23 0.75227 0.00037 0.00002 0.00003 0.00005 0.75233 A24 1.00135 0.00046 -0.00001 0.00008 0.00007 1.00142 A25 0.92914 0.00035 -0.00004 0.00014 0.00010 0.92924 A26 0.75203 0.00023 0.00001 0.00005 0.00006 0.75209 A27 2.09475 -0.00037 0.00029 0.00005 0.00033 2.09508 A28 2.09088 -0.00014 -0.00031 -0.00010 -0.00041 2.09048 A29 2.15970 0.00059 0.00001 -0.00005 -0.00004 2.15966 A30 2.00710 0.00011 0.00001 0.00001 0.00002 2.00711 A31 1.51082 0.00016 -0.00004 0.00013 0.00009 1.51091 A32 1.48265 0.00005 0.00038 0.00022 0.00060 1.48325 A33 1.40796 0.00018 0.00005 0.00001 0.00006 1.40801 A34 2.07511 0.00054 -0.00018 -0.00004 -0.00022 2.07488 A35 0.72386 0.00039 -0.00005 -0.00001 -0.00006 0.72380 A36 1.73079 -0.00027 0.00001 0.00008 0.00009 1.73088 A37 0.82050 0.00061 0.00001 0.00003 0.00004 0.82054 A38 1.48440 -0.00035 0.00020 -0.00004 0.00016 1.48456 A39 2.07585 0.00124 0.00002 -0.00015 -0.00013 2.07571 A40 2.24103 0.00020 0.00001 0.00007 0.00008 2.24112 A41 2.00745 -0.00025 -0.00035 0.00005 -0.00030 2.00714 A42 2.09495 -0.00012 0.00030 -0.00005 0.00025 2.09520 A43 2.09005 -0.00012 0.00007 0.00003 0.00010 2.09015 A44 1.70182 0.00031 -0.00001 -0.00002 -0.00003 1.70179 A45 1.89621 0.00001 0.00041 0.00024 0.00065 1.89686 A46 0.75233 0.00037 0.00002 0.00002 0.00004 0.75237 A47 1.89122 0.00029 0.00001 0.00004 0.00005 1.89127 A48 1.51341 -0.00015 0.00038 0.00025 0.00063 1.51404 A49 2.12225 0.00014 0.00048 0.00016 0.00064 2.12289 A50 2.12878 -0.00022 -0.00012 0.00005 -0.00006 2.12872 A51 2.06080 0.00015 0.00022 0.00007 0.00029 2.06110 A52 2.06144 -0.00004 0.00004 -0.00009 -0.00006 2.06138 A53 0.81153 0.00039 0.00005 0.00000 0.00005 0.81158 A54 0.82059 0.00039 -0.00006 -0.00001 -0.00006 0.82053 A55 2.24010 0.00059 0.00000 0.00006 0.00006 2.24016 A56 1.73928 -0.00006 -0.00017 -0.00002 -0.00019 1.73909 A57 0.72389 0.00045 -0.00001 -0.00002 -0.00003 0.72386 A58 2.15965 0.00021 -0.00020 -0.00006 -0.00026 2.15939 A59 1.51093 0.00025 -0.00017 0.00000 -0.00017 1.51076 A60 1.40835 0.00024 0.00046 0.00002 0.00049 1.40884 A61 1.55306 -0.00021 -0.00041 -0.00012 -0.00053 1.55254 A62 1.48265 0.00021 0.00017 0.00010 0.00027 1.48292 A63 2.07552 0.00068 0.00033 -0.00002 0.00031 2.07583 A64 2.09522 -0.00021 -0.00001 -0.00006 -0.00007 2.09515 A65 2.09007 -0.00002 0.00003 0.00010 0.00013 2.09021 A66 2.00724 -0.00009 -0.00005 -0.00003 -0.00008 2.00716 D1 3.11977 -0.00045 -0.00038 0.00019 -0.00019 3.11958 D2 0.25242 0.00025 -0.00070 0.00011 -0.00059 0.25183 D3 2.27636 0.00027 -0.00048 0.00013 -0.00035 2.27601 D4 1.93467 0.00014 -0.00044 0.00011 -0.00032 1.93434 D5 -0.48931 -0.00133 0.00036 0.00013 0.00049 -0.48882 D6 2.92653 -0.00063 0.00004 0.00004 0.00008 2.92662 D7 -1.33271 -0.00061 0.00026 0.00007 0.00033 -1.33238 D8 -1.67441 -0.00074 0.00030 0.00005 0.00035 -1.67405 D9 1.03607 -0.00005 -0.00070 0.00016 -0.00054 1.03553 D10 -1.66714 0.00015 0.00016 -0.00010 0.00006 -1.66708 D11 2.46760 0.00003 -0.00003 -0.00007 -0.00010 2.46750 D12 -2.01951 -0.00034 -0.00021 0.00022 0.00000 -2.01951 D13 -3.11744 0.00005 -0.00060 -0.00029 -0.00090 -3.11834 D14 0.49023 0.00099 -0.00057 -0.00020 -0.00076 0.48946 D15 -1.23910 0.00044 -0.00040 -0.00011 -0.00051 -1.23960 D16 -0.24998 -0.00065 -0.00036 -0.00023 -0.00060 -0.25058 D17 -2.92550 0.00030 -0.00033 -0.00014 -0.00047 -2.92597 D18 1.62836 -0.00025 -0.00016 -0.00005 -0.00021 1.62816 D19 -2.27324 -0.00068 -0.00048 -0.00035 -0.00083 -2.27407 D20 1.33443 0.00027 -0.00044 -0.00026 -0.00070 1.33373 D21 -0.39490 -0.00028 -0.00027 -0.00017 -0.00044 -0.39533 D22 -1.93101 -0.00049 -0.00049 -0.00040 -0.00089 -1.93190 D23 1.67666 0.00046 -0.00045 -0.00031 -0.00076 1.67590 D24 -0.05266 -0.00009 -0.00029 -0.00022 -0.00050 -0.05317 D25 -2.27389 -0.00066 -0.00044 -0.00027 -0.00071 -2.27459 D26 1.33378 0.00028 -0.00040 -0.00018 -0.00058 1.33320 D27 -0.39554 -0.00027 -0.00023 -0.00009 -0.00032 -0.39586 D28 -1.66776 0.00011 0.00038 -0.00005 0.00033 -1.66743 D29 -2.14255 -0.00001 -0.00039 0.00027 -0.00012 -2.14267 D30 2.46735 0.00003 -0.00008 -0.00017 -0.00025 2.46710 D31 1.99255 -0.00008 -0.00084 0.00015 -0.00069 1.99186 D32 -2.08048 0.00020 0.00020 -0.00017 0.00003 -2.08046 D33 -2.55528 0.00009 -0.00056 0.00014 -0.00042 -2.55570 D34 -2.53535 0.00020 0.00021 -0.00014 0.00007 -2.53528 D35 -3.01014 0.00008 -0.00055 0.00018 -0.00038 -3.01052 D36 -0.94567 0.00066 0.00016 -0.00023 -0.00007 -0.94574 D37 -1.91563 -0.00014 0.00033 -0.00009 0.00025 -1.91539 D38 -1.20162 -0.00007 0.00025 0.00025 0.00050 -1.20112 D39 2.42639 0.00002 -0.00014 -0.00016 -0.00030 2.42609 D40 3.14040 0.00009 -0.00022 0.00018 -0.00005 3.14035 D41 1.71189 -0.00007 0.00025 -0.00031 -0.00006 1.71183 D42 2.42591 0.00000 0.00016 0.00003 0.00019 2.42610 D43 -3.14086 -0.00004 0.00015 -0.00013 0.00002 -3.14085 D44 -2.42685 0.00003 0.00006 0.00020 0.00026 -2.42658 D45 2.68367 0.00012 -0.00061 -0.00008 -0.00070 2.68298 D46 1.66853 -0.00014 -0.00061 -0.00006 -0.00066 1.66787 D47 2.14035 -0.00008 -0.00017 0.00009 -0.00008 2.14027 D48 -1.45062 0.00016 -0.00062 -0.00016 -0.00078 -1.45140 D49 -2.46576 -0.00010 -0.00061 -0.00014 -0.00075 -2.46652 D50 -1.99394 -0.00004 -0.00018 0.00001 -0.00017 -1.99411 D51 3.09845 0.00004 -0.00045 -0.00024 -0.00069 3.09776 D52 2.08330 -0.00022 -0.00044 -0.00021 -0.00065 2.08265 D53 2.55513 -0.00016 -0.00001 -0.00007 -0.00007 2.55505 D54 -2.72974 0.00011 -0.00041 -0.00028 -0.00070 -2.73044 D55 2.53830 -0.00015 -0.00041 -0.00026 -0.00066 2.53764 D56 3.01013 -0.00010 0.00003 -0.00011 -0.00008 3.01004 D57 -2.01749 -0.00020 -0.00018 -0.00002 -0.00020 -2.01769 D58 3.11982 -0.00010 0.00026 -0.00004 0.00022 3.12004 D59 0.25321 0.00037 -0.00033 -0.00016 -0.00050 0.25271 D60 -0.48846 -0.00133 0.00020 0.00004 0.00025 -0.48822 D61 2.92811 -0.00086 -0.00039 -0.00008 -0.00047 2.92764 D62 -0.41475 -0.00030 -0.00003 -0.00011 -0.00015 -0.41490 D63 -0.39496 -0.00025 -0.00034 -0.00022 -0.00056 -0.39553 D64 -0.81525 -0.00047 0.00005 -0.00008 -0.00003 -0.81528 D65 -2.27384 -0.00060 0.00009 -0.00013 -0.00004 -2.27388 D66 1.33425 0.00021 0.00019 -0.00015 0.00003 1.33429 D67 -0.07259 -0.00006 0.00000 -0.00017 -0.00017 -0.07276 D68 -0.05280 -0.00002 -0.00031 -0.00028 -0.00059 -0.05339 D69 -0.47309 -0.00023 0.00008 -0.00013 -0.00005 -0.47314 D70 -1.93168 -0.00037 0.00012 -0.00018 -0.00006 -1.93174 D71 1.67641 0.00044 0.00022 -0.00020 0.00001 1.67642 D72 -1.25933 0.00035 -0.00015 -0.00002 -0.00017 -1.25951 D73 -1.23955 0.00039 -0.00046 -0.00013 -0.00059 -1.24014 D74 -1.65984 0.00018 -0.00007 0.00001 -0.00006 -1.65989 D75 -3.11842 0.00004 -0.00003 -0.00004 -0.00007 -3.11849 D76 0.48967 0.00085 0.00007 -0.00006 0.00001 0.48968 D77 1.60719 -0.00009 0.00046 0.00013 0.00059 1.60778 D78 1.62697 -0.00005 0.00016 0.00002 0.00017 1.62715 D79 1.20668 -0.00026 0.00055 0.00016 0.00071 1.20740 D80 -0.25190 -0.00040 0.00059 0.00011 0.00070 -0.25120 D81 -2.92700 0.00041 0.00069 0.00009 0.00077 -2.92622 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.806664D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0005 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0012 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0037 ! ! R5 R(1,11) 2.5131 -DE/DX = -0.0014 ! ! R6 R(1,12) 2.7863 -DE/DX = -0.0017 ! ! R7 R(3,9) 2.5132 -DE/DX = -0.0017 ! ! R8 R(3,12) 2.844 -DE/DX = -0.0006 ! ! R9 R(4,5) 1.3813 -DE/DX = 0.0008 ! ! R10 R(4,6) 1.076 -DE/DX = 0.0 ! ! R11 R(4,9) 2.7865 -DE/DX = -0.0022 ! ! R12 R(4,11) 2.8441 -DE/DX = -0.0006 ! ! R13 R(4,12) 2.9445 -DE/DX = -0.0011 ! ! R14 R(4,13) 2.787 -DE/DX = -0.001 ! ! R15 R(4,16) 2.8457 -DE/DX = -0.0003 ! ! R16 R(5,7) 1.0743 -DE/DX = 0.0007 ! ! R17 R(5,8) 1.0729 -DE/DX = 0.0003 ! ! R18 R(5,13) 2.2 -DE/DX = -0.0026 ! ! R19 R(5,15) 2.5969 -DE/DX = -0.0014 ! ! R20 R(5,16) 2.5129 -DE/DX = -0.0013 ! ! R21 R(7,13) 2.5968 -DE/DX = -0.0016 ! ! R22 R(8,13) 2.5126 -DE/DX = -0.0016 ! ! R23 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R24 R(9,11) 1.0729 -DE/DX = 0.0004 ! ! R25 R(9,12) 1.3813 -DE/DX = 0.0012 ! ! R26 R(12,13) 1.3811 -DE/DX = 0.0003 ! ! R27 R(12,14) 1.076 -DE/DX = 0.0 ! ! R28 R(13,15) 1.0742 -DE/DX = 0.0006 ! ! R29 R(13,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 115.0084 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 120.0208 -DE/DX = -0.0001 ! ! A3 A(2,1,9) 99.1948 -DE/DX = -0.0001 ! ! A4 A(2,1,11) 85.0773 -DE/DX = -0.0002 ! ! A5 A(3,1,4) 119.7538 -DE/DX = -0.0002 ! ! A6 A(3,1,11) 118.9411 -DE/DX = 0.001 ! ! A7 A(11,1,12) 47.0113 -DE/DX = 0.0006 ! ! A8 A(1,4,5) 121.986 -DE/DX = -0.0003 ! ! A9 A(1,4,6) 118.1128 -DE/DX = 0.0001 ! ! A10 A(1,4,13) 97.4674 -DE/DX = -0.0002 ! ! A11 A(1,4,16) 108.3392 -DE/DX = -0.0002 ! ! A12 A(5,4,6) 118.0699 -DE/DX = 0.0001 ! ! A13 A(5,4,9) 97.4974 -DE/DX = -0.0001 ! ! A14 A(5,4,11) 108.337 -DE/DX = -0.0001 ! ! A15 A(5,4,12) 69.7796 -DE/DX = -0.0005 ! ! A16 A(6,4,9) 108.7271 -DE/DX = 0.0001 ! ! A17 A(6,4,11) 86.7955 -DE/DX = -0.0001 ! ! A18 A(6,4,12) 121.6749 -DE/DX = 0.0002 ! ! A19 A(6,4,13) 108.7615 -DE/DX = 0.0001 ! ! A20 A(6,4,16) 86.8387 -DE/DX = 0.0 ! ! A21 A(9,4,13) 51.371 -DE/DX = 0.0005 ! ! A22 A(9,4,16) 57.3651 -DE/DX = 0.0005 ! ! A23 A(11,4,12) 43.1021 -DE/DX = 0.0004 ! ! A24 A(11,4,13) 57.3731 -DE/DX = 0.0005 ! ! A25 A(11,4,16) 53.2357 -DE/DX = 0.0003 ! ! A26 A(12,4,16) 43.0883 -DE/DX = 0.0002 ! ! A27 A(4,5,7) 120.0203 -DE/DX = -0.0004 ! ! A28 A(4,5,8) 119.7988 -DE/DX = -0.0001 ! ! A29 A(4,5,15) 123.7419 -DE/DX = 0.0006 ! ! A30 A(7,5,8) 114.9982 -DE/DX = 0.0001 ! ! A31 A(7,5,15) 86.5638 -DE/DX = 0.0002 ! ! A32 A(7,5,16) 84.9494 -DE/DX = 0.0001 ! ! A33 A(8,5,15) 80.6699 -DE/DX = 0.0002 ! ! A34 A(8,5,16) 118.8948 -DE/DX = 0.0005 ! ! A35 A(15,5,16) 41.4741 -DE/DX = 0.0004 ! ! A36 A(1,9,10) 99.167 -DE/DX = -0.0003 ! ! A37 A(3,9,4) 47.0113 -DE/DX = 0.0006 ! ! A38 A(3,9,10) 85.0498 -DE/DX = -0.0004 ! ! A39 A(3,9,11) 118.9373 -DE/DX = 0.0012 ! ! A40 A(4,9,10) 128.4018 -DE/DX = 0.0002 ! ! A41 A(10,9,11) 115.0182 -DE/DX = -0.0002 ! ! A42 A(10,9,12) 120.0315 -DE/DX = -0.0001 ! ! A43 A(11,9,12) 119.7509 -DE/DX = -0.0001 ! ! A44 A(1,12,13) 97.5071 -DE/DX = 0.0003 ! ! A45 A(1,12,14) 108.6449 -DE/DX = 0.0 ! ! A46 A(3,12,4) 43.1055 -DE/DX = 0.0004 ! ! A47 A(3,12,13) 108.359 -DE/DX = 0.0003 ! ! A48 A(3,12,14) 86.7117 -DE/DX = -0.0002 ! ! A49 A(4,12,14) 121.596 -DE/DX = 0.0001 ! ! A50 A(9,12,13) 121.9701 -DE/DX = -0.0002 ! ! A51 A(9,12,14) 118.0752 -DE/DX = 0.0001 ! ! A52 A(13,12,14) 118.1119 -DE/DX = 0.0 ! ! A53 A(4,13,7) 46.497 -DE/DX = 0.0004 ! ! A54 A(4,13,8) 47.0166 -DE/DX = 0.0004 ! ! A55 A(4,13,15) 128.3481 -DE/DX = 0.0006 ! ! A56 A(5,13,12) 99.6535 -DE/DX = -0.0001 ! ! A57 A(7,13,8) 41.4756 -DE/DX = 0.0005 ! ! A58 A(7,13,12) 123.7389 -DE/DX = 0.0002 ! ! A59 A(7,13,15) 86.5699 -DE/DX = 0.0002 ! ! A60 A(7,13,16) 80.6927 -DE/DX = 0.0002 ! ! A61 A(8,13,12) 88.984 -DE/DX = -0.0002 ! ! A62 A(8,13,15) 84.9496 -DE/DX = 0.0002 ! ! A63 A(8,13,16) 118.9188 -DE/DX = 0.0007 ! ! A64 A(12,13,15) 120.0474 -DE/DX = -0.0002 ! ! A65 A(12,13,16) 119.7524 -DE/DX = 0.0 ! ! A66 A(15,13,16) 115.0066 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) 178.7494 -DE/DX = -0.0004 ! ! D2 D(2,1,4,6) 14.4626 -DE/DX = 0.0002 ! ! D3 D(2,1,4,13) 130.4258 -DE/DX = 0.0003 ! ! D4 D(2,1,4,16) 110.8481 -DE/DX = 0.0001 ! ! D5 D(3,1,4,5) -28.0352 -DE/DX = -0.0013 ! ! D6 D(3,1,4,6) 167.678 -DE/DX = -0.0006 ! ! D7 D(3,1,4,13) -76.3587 -DE/DX = -0.0006 ! ! D8 D(3,1,4,16) -95.9364 -DE/DX = -0.0007 ! ! D9 D(2,1,9,10) 59.3626 -DE/DX = 0.0 ! ! D10 D(11,1,12,13) -95.52 -DE/DX = 0.0001 ! ! D11 D(11,1,12,14) 141.3832 -DE/DX = 0.0 ! ! D12 D(1,3,9,12) -115.7094 -DE/DX = -0.0003 ! ! D13 D(1,4,5,7) -178.6162 -DE/DX = 0.0 ! ! D14 D(1,4,5,8) 28.0879 -DE/DX = 0.001 ! ! D15 D(1,4,5,15) -70.995 -DE/DX = 0.0004 ! ! D16 D(6,4,5,7) -14.323 -DE/DX = -0.0006 ! ! D17 D(6,4,5,8) -167.6188 -DE/DX = 0.0003 ! ! D18 D(6,4,5,15) 93.2983 -DE/DX = -0.0003 ! ! D19 D(9,4,5,7) -130.2471 -DE/DX = -0.0007 ! ! D20 D(9,4,5,8) 76.4571 -DE/DX = 0.0003 ! ! D21 D(9,4,5,15) -22.6258 -DE/DX = -0.0003 ! ! D22 D(11,4,5,7) -110.6387 -DE/DX = -0.0005 ! ! D23 D(11,4,5,8) 96.0655 -DE/DX = 0.0005 ! ! D24 D(11,4,5,15) -3.0174 -DE/DX = -0.0001 ! ! D25 D(12,4,5,7) -130.2841 -DE/DX = -0.0007 ! ! D26 D(12,4,5,8) 76.4201 -DE/DX = 0.0003 ! ! D27 D(12,4,5,15) -22.6628 -DE/DX = -0.0003 ! ! D28 D(5,4,9,3) -95.5554 -DE/DX = 0.0001 ! ! D29 D(5,4,9,10) -122.7592 -DE/DX = 0.0 ! ! D30 D(6,4,9,3) 141.3685 -DE/DX = 0.0 ! ! D31 D(6,4,9,10) 114.1647 -DE/DX = -0.0001 ! ! D32 D(13,4,9,3) -119.2029 -DE/DX = 0.0002 ! ! D33 D(13,4,9,10) -146.4068 -DE/DX = 0.0001 ! ! D34 D(16,4,9,3) -145.2646 -DE/DX = 0.0002 ! ! D35 D(16,4,9,10) -172.4685 -DE/DX = 0.0001 ! ! D36 D(9,4,11,1) -54.183 -DE/DX = 0.0007 ! ! D37 D(5,4,12,3) -109.7578 -DE/DX = -0.0001 ! ! D38 D(5,4,12,14) -68.8477 -DE/DX = -0.0001 ! ! D39 D(6,4,12,3) 139.0216 -DE/DX = 0.0 ! ! D40 D(6,4,12,14) 179.9317 -DE/DX = 0.0001 ! ! D41 D(11,4,12,3) 98.0843 -DE/DX = -0.0001 ! ! D42 D(11,4,12,14) 138.9943 -DE/DX = 0.0 ! ! D43 D(16,4,12,3) -179.9581 -DE/DX = 0.0 ! ! D44 D(16,4,12,14) -139.048 -DE/DX = 0.0 ! ! D45 D(1,4,13,7) 153.7632 -DE/DX = 0.0001 ! ! D46 D(1,4,13,8) 95.5997 -DE/DX = -0.0001 ! ! D47 D(1,4,13,15) 122.6333 -DE/DX = -0.0001 ! ! D48 D(6,4,13,7) -83.1143 -DE/DX = 0.0002 ! ! D49 D(6,4,13,8) -141.2778 -DE/DX = -0.0001 ! ! D50 D(6,4,13,15) -114.2442 -DE/DX = 0.0 ! ! D51 D(9,4,13,7) 177.5279 -DE/DX = 0.0 ! ! D52 D(9,4,13,8) 119.3643 -DE/DX = -0.0002 ! ! D53 D(9,4,13,15) 146.398 -DE/DX = -0.0002 ! ! D54 D(11,4,13,7) -156.4026 -DE/DX = 0.0001 ! ! D55 D(11,4,13,8) 145.4339 -DE/DX = -0.0002 ! ! D56 D(11,4,13,15) 172.4675 -DE/DX = -0.0001 ! ! D57 D(13,5,16,4) -115.5938 -DE/DX = -0.0002 ! ! D58 D(10,9,12,13) 178.7527 -DE/DX = -0.0001 ! ! D59 D(10,9,12,14) 14.5076 -DE/DX = 0.0004 ! ! D60 D(11,9,12,13) -27.9868 -DE/DX = -0.0013 ! ! D61 D(11,9,12,14) 167.7682 -DE/DX = -0.0009 ! ! D62 D(1,12,13,5) -23.7634 -DE/DX = -0.0003 ! ! D63 D(1,12,13,7) -22.6297 -DE/DX = -0.0003 ! ! D64 D(1,12,13,8) -46.7106 -DE/DX = -0.0005 ! ! D65 D(1,12,13,15) -130.2815 -DE/DX = -0.0006 ! ! D66 D(1,12,13,16) 76.447 -DE/DX = 0.0002 ! ! D67 D(3,12,13,5) -4.1591 -DE/DX = -0.0001 ! ! D68 D(3,12,13,7) -3.0254 -DE/DX = 0.0 ! ! D69 D(3,12,13,8) -27.1063 -DE/DX = -0.0002 ! ! D70 D(3,12,13,15) -110.6772 -DE/DX = -0.0004 ! ! D71 D(3,12,13,16) 96.0513 -DE/DX = 0.0004 ! ! D72 D(9,12,13,5) -72.1544 -DE/DX = 0.0003 ! ! D73 D(9,12,13,7) -71.0207 -DE/DX = 0.0004 ! ! D74 D(9,12,13,8) -95.1016 -DE/DX = 0.0002 ! ! D75 D(9,12,13,15) -178.6725 -DE/DX = 0.0 ! ! D76 D(9,12,13,16) 28.056 -DE/DX = 0.0009 ! ! D77 D(14,12,13,5) 92.0851 -DE/DX = -0.0001 ! ! D78 D(14,12,13,7) 93.2188 -DE/DX = 0.0 ! ! D79 D(14,12,13,8) 69.1379 -DE/DX = -0.0003 ! ! D80 D(14,12,13,15) -14.433 -DE/DX = -0.0004 ! ! D81 D(14,12,13,16) -167.7045 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995517 -0.382078 -1.148516 2 1 0 -1.509672 0.393633 -1.685064 3 1 0 -1.399954 -0.609059 -0.180974 4 6 0 -0.285901 -1.345920 -1.838252 5 6 0 0.410684 -2.346400 -1.188893 6 1 0 -0.066569 -1.168103 -2.876547 7 1 0 0.970298 -3.066926 -1.756098 8 1 0 0.084371 -2.683436 -0.223966 9 6 0 0.676296 0.797953 -0.340707 10 1 0 0.118059 1.520404 0.225342 11 1 0 1.003625 1.132608 -1.306137 12 6 0 1.371717 -0.202512 0.310054 13 6 0 2.081501 -1.166685 -0.378509 14 1 0 1.150581 -0.380268 1.347979 15 1 0 2.593926 -1.943359 0.158339 16 1 0 2.487300 -0.940055 -1.345557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074229 0.000000 3 H 1.072953 1.810999 0.000000 4 C 1.381406 2.132399 2.128532 0.000000 5 C 2.416111 3.382564 2.704194 1.381253 0.000000 6 H 2.113498 2.437457 3.058850 1.076003 2.112896 7 H 3.382602 4.258024 3.760349 2.132287 1.074266 8 H 2.705032 3.760869 2.551100 2.128842 1.072921 9 C 2.199997 2.597927 2.513167 2.786513 3.267556 10 H 2.597494 2.751140 2.646520 3.554914 4.127695 11 H 2.513103 2.646947 3.174364 2.844139 3.531122 12 C 2.786300 3.555037 2.844038 2.944537 2.786877 13 C 3.267501 4.127736 3.531359 2.787035 2.200018 14 H 3.292147 4.107946 2.982495 3.626021 3.293758 15 H 4.126690 5.069436 4.224520 3.554815 2.596925 16 H 3.532730 4.227265 4.071432 2.845720 2.512904 6 7 8 9 10 6 H 0.000000 7 H 2.436397 0.000000 8 H 3.058628 1.810901 0.000000 9 C 3.293586 4.126386 3.533281 0.000000 10 H 4.108999 5.069123 4.227917 1.074232 0.000000 11 H 2.984087 4.223703 4.071648 1.072937 1.811088 12 C 3.627045 3.554574 2.845597 1.381315 2.132433 13 C 3.294601 2.596813 2.512558 2.415747 3.382335 14 H 4.466403 4.109249 2.985364 2.113010 2.437000 15 H 4.109718 2.750207 2.644189 3.382476 4.258176 16 H 2.986332 2.644508 3.173549 2.703725 3.759639 11 12 13 14 15 11 H 0.000000 12 C 2.128405 0.000000 13 C 2.703527 1.381139 0.000000 14 H 3.058549 1.076005 2.113250 0.000000 15 H 3.759697 2.132455 1.074247 2.437569 0.000000 16 H 2.549270 2.128273 1.072948 3.058646 1.810992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070015 -1.208102 0.254189 2 1 0 1.358275 -2.129351 -0.217162 3 1 0 0.894868 -1.274529 1.310664 4 6 0 1.440439 -0.000335 -0.304709 5 6 0 1.070577 1.208010 0.252933 6 1 0 1.803600 -0.000508 -1.317575 7 1 0 1.357423 2.128671 -0.220509 8 1 0 0.896108 1.276570 1.309351 9 6 0 -1.070399 -1.207733 -0.254351 10 1 0 -1.358414 -2.129140 0.216851 11 1 0 -0.895208 -1.273758 -1.310827 12 6 0 -1.440289 -0.000101 0.304968 13 6 0 -1.070493 1.208014 -0.252932 14 1 0 -1.802055 -0.001021 1.318334 15 1 0 -1.357310 2.129035 0.219787 16 1 0 -0.896380 1.275511 -1.309504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618449 3.6639496 2.3301675 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03948 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75810 -0.74719 -0.65313 -0.63693 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52963 -0.51246 -0.50418 -0.49622 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30059 Alpha virt. eigenvalues -- 0.15806 0.16895 0.28179 0.28798 0.31314 Alpha virt. eigenvalues -- 0.31966 0.32719 0.32985 0.37698 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38747 0.41753 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87533 0.88082 0.88575 Alpha virt. eigenvalues -- 0.93207 0.98205 0.99647 1.06221 1.07158 Alpha virt. eigenvalues -- 1.07230 1.08354 1.11644 1.13224 1.18321 Alpha virt. eigenvalues -- 1.24305 1.30019 1.30323 1.31633 1.33877 Alpha virt. eigenvalues -- 1.34738 1.38109 1.40394 1.41089 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51032 1.60779 1.64813 1.65641 Alpha virt. eigenvalues -- 1.75783 1.86356 1.97268 2.23368 2.26214 Alpha virt. eigenvalues -- 2.66236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304063 0.389699 0.397086 0.441193 -0.105971 -0.040879 2 H 0.389699 0.470949 -0.023609 -0.046115 0.003066 -0.002140 3 H 0.397086 -0.023609 0.469768 -0.051682 0.000591 0.002196 4 C 0.441193 -0.046115 -0.051682 5.272672 0.441399 0.405906 5 C -0.105971 0.003066 0.000591 0.441399 5.304223 -0.040970 6 H -0.040879 -0.002140 0.002196 0.405906 -0.040970 0.464275 7 H 0.003066 -0.000058 -0.000016 -0.046145 0.389711 -0.002145 8 H 0.000587 -0.000016 0.001811 -0.051605 0.397090 0.002196 9 C 0.096608 -0.006584 -0.011855 -0.036306 -0.016870 0.000127 10 H -0.006596 -0.000046 -0.000244 0.000510 0.000124 -0.000007 11 H -0.011843 -0.000243 0.000523 -0.003735 0.000324 0.000266 12 C -0.036328 0.000511 -0.003745 -0.038478 -0.036276 0.000026 13 C -0.016871 0.000124 0.000323 -0.036258 0.096246 0.000137 14 H 0.000128 -0.000007 0.000269 0.000026 0.000137 0.000003 15 H 0.000124 0.000000 -0.000005 0.000512 -0.006591 -0.000007 16 H 0.000321 -0.000005 0.000002 -0.003726 -0.011831 0.000264 7 8 9 10 11 12 1 C 0.003066 0.000587 0.096608 -0.006596 -0.011843 -0.036328 2 H -0.000058 -0.000016 -0.006584 -0.000046 -0.000243 0.000511 3 H -0.000016 0.001811 -0.011855 -0.000244 0.000523 -0.003745 4 C -0.046145 -0.051605 -0.036306 0.000510 -0.003735 -0.038478 5 C 0.389711 0.397090 -0.016870 0.000124 0.000324 -0.036276 6 H -0.002145 0.002196 0.000127 -0.000007 0.000266 0.000026 7 H 0.471010 -0.023629 0.000124 0.000000 -0.000005 0.000514 8 H -0.023629 0.469690 0.000320 -0.000005 0.000002 -0.003740 9 C 0.000124 0.000320 5.304144 0.389723 0.397080 0.441195 10 H 0.000000 -0.000005 0.389723 0.470879 -0.023592 -0.046111 11 H -0.000005 0.000002 0.397080 -0.023592 0.469746 -0.051698 12 C 0.000514 -0.003740 0.441195 -0.046111 -0.051698 5.272788 13 C -0.006584 -0.011850 -0.106064 0.003067 0.000591 0.441381 14 H -0.000007 0.000266 -0.040954 -0.002140 0.002199 0.405887 15 H -0.000048 -0.000248 0.003067 -0.000058 -0.000016 -0.046104 16 H -0.000247 0.000523 0.000577 -0.000016 0.001817 -0.051706 13 14 15 16 1 C -0.016871 0.000128 0.000124 0.000321 2 H 0.000124 -0.000007 0.000000 -0.000005 3 H 0.000323 0.000269 -0.000005 0.000002 4 C -0.036258 0.000026 0.000512 -0.003726 5 C 0.096246 0.000137 -0.006591 -0.011831 6 H 0.000137 0.000003 -0.000007 0.000264 7 H -0.006584 -0.000007 -0.000048 -0.000247 8 H -0.011850 0.000266 -0.000248 0.000523 9 C -0.106064 -0.040954 0.003067 0.000577 10 H 0.003067 -0.002140 -0.000058 -0.000016 11 H 0.000591 0.002199 -0.000016 0.001817 12 C 0.441381 0.405887 -0.046104 -0.051706 13 C 5.304207 -0.040897 0.389724 0.397114 14 H -0.040897 0.464319 -0.002141 0.002197 15 H 0.389724 -0.002141 0.470910 -0.023613 16 H 0.397114 0.002197 -0.023613 0.469734 Mulliken atomic charges: 1 1 C -0.414386 2 H 0.214475 3 H 0.218588 4 C -0.248168 5 C -0.414400 6 H 0.210752 7 H 0.214460 8 H 0.218611 9 C -0.414332 10 H 0.214512 11 H 0.218584 12 C -0.248116 13 C -0.414391 14 H 0.210716 15 H 0.214497 16 H 0.218595 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018677 4 C -0.037415 5 C 0.018671 9 C 0.018765 12 C -0.037399 13 C 0.018701 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9814 YY= -35.6217 ZZ= -36.6068 XY= 0.0003 XZ= -1.9025 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2448 YY= 3.1149 ZZ= 2.1299 XY= 0.0003 XZ= -1.9025 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= 0.0011 ZZZ= 0.0024 XYY= -0.0030 XXY= -0.0167 XXZ= -0.0086 XZZ= -0.0005 YZZ= 0.0067 YYZ= 0.0023 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9329 YYYY= -307.7568 ZZZZ= -87.0904 XXXY= 0.0015 XXXZ= -13.5425 YYYX= -0.0072 YYYZ= 0.0000 ZZZX= -2.5886 ZZZY= -0.0013 XXYY= -116.4174 XXZZ= -78.7498 YYZZ= -68.7559 XXYZ= -0.0047 YYXZ= -4.1323 ZZXY= 0.0032 N-N= 2.277239344774D+02 E-N=-9.937207721180D+02 KE= 2.311161889842D+02 1|1|UNPC-WINLOVELACE|FOpt|RHF|3-21G|C6H10|KEIR|29-Nov-2013|0||# opt=mo dredundant hf/3-21g geom=connectivity||Chair TS Frozen 3||0,1|C,-0.995 5174195,-0.3820779818,-1.1485158114|H,-1.5096719867,0.3936332866,-1.68 50641626|H,-1.3999543925,-0.6090588241,-0.1809737319|C,-0.2859014119,- 1.3459199352,-1.8382516276|C,0.4106839637,-2.3464002172,-1.1888930565| H,-0.0665685257,-1.1681026166,-2.8765470786|H,0.9702975803,-3.06692623 05,-1.7560980013|H,0.0843706133,-2.6834361298,-0.2239656354|C,0.676295 5999,0.7979527645,-0.3407070241|H,0.1180588155,1.5204038816,0.22534182 53|H,1.0036248247,1.1326081267,-1.306136561|C,1.3717167751,-0.20251165 51,0.3100541817|C,2.0815007935,-1.1666852792,-0.3785092475|H,1.1505811 7,-0.3802678538,1.3479790226|H,2.5939258191,-1.9433593143,0.1583385823 |H,2.4872999913,-0.9400547117,-1.3455573042||Version=IA32W-G09RevB.01| State=1-A|HF=-231.6151846|RMSD=2.961e-009|RMSF=3.255e-003|Dipole=-0.00 0028,-0.000001,-0.0000608|Quadrupole=-1.5163551,0.4006376,1.1157175,-2 .7090355,-1.707093,-1.1971972|PG=C01 [X(C6H10)]||@ Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:17:43 2013.