Entering Link 1 = C:\G09W\l1.exe PID= 5440. 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 06-Nov-2011 ****************************************** %chk=D:\3rdyearlab\chair_ts_optfreq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99831 2.44714 1.72271 C -1.15012 1.07015 1.62793 H -0.0403 2.88719 1.92728 H -1.83032 3.11133 1.59498 H -2.13331 0.68607 1.42169 C -0.11652 0.15658 1.78309 H -0.286 -0.89905 1.70125 H 0.88558 0.48241 1.99057 C -0.16502 2.73703 -0.2687 H -1.13622 2.45108 -0.62689 H 0.03986 3.7857 -0.17917 C 0.56772 0.39421 -0.31542 H 1.33992 -0.32789 -0.13639 H -0.40888 0.02314 -0.56439 C 0.79749 1.74826 -0.11356 H 1.76309 2.04305 0.24084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1781 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3537 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.5469 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.6618 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0755 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3882 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.7104 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.6441 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6804 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.5401 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.6992 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.2046 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.4828 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.5272 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.22 calculate D2E/DX2 analytically ! ! R21 R(6,13) 2.4577 calculate D2E/DX2 analytically ! ! R22 R(6,14) 2.3694 calculate D2E/DX2 analytically ! ! R23 R(6,15) 2.6394 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.5433 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.3295 calculate D2E/DX2 analytically ! ! R26 R(8,15) 2.4571 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,15) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0723 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.074 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.3882 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1229 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4204 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 120.9821 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4567 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 103.9897 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 64.1038 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 80.4783 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 84.3635 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.154 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.7426 calculate D2E/DX2 analytically ! ! A11 A(10,1,15) 49.5561 calculate D2E/DX2 analytically ! ! A12 A(11,1,15) 49.2953 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 117.8504 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 124.3047 calculate D2E/DX2 analytically ! ! A15 A(1,2,12) 103.2678 calculate D2E/DX2 analytically ! ! A16 A(1,2,14) 115.8345 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8449 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 114.6892 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 91.5922 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 110.9035 calculate D2E/DX2 analytically ! ! A21 A(5,2,14) 87.3671 calculate D2E/DX2 analytically ! ! A22 A(5,2,15) 128.7268 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 102.2595 calculate D2E/DX2 analytically ! ! A24 A(6,2,10) 115.7927 calculate D2E/DX2 analytically ! ! A25 A(9,2,12) 54.1834 calculate D2E/DX2 analytically ! ! A26 A(9,2,14) 62.8368 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 60.6633 calculate D2E/DX2 analytically ! ! A28 A(10,2,14) 58.5149 calculate D2E/DX2 analytically ! ! A29 A(10,2,15) 46.7495 calculate D2E/DX2 analytically ! ! A30 A(14,2,15) 48.4052 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 121.4449 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 121.1098 calculate D2E/DX2 analytically ! ! A33 A(2,6,13) 118.9251 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4453 calculate D2E/DX2 analytically ! ! A35 A(7,6,13) 80.7928 calculate D2E/DX2 analytically ! ! A36 A(7,6,14) 81.3403 calculate D2E/DX2 analytically ! ! A37 A(7,6,15) 126.4119 calculate D2E/DX2 analytically ! ! A38 A(8,6,13) 69.9856 calculate D2E/DX2 analytically ! ! A39 A(8,6,14) 108.8823 calculate D2E/DX2 analytically ! ! A40 A(13,6,14) 44.6212 calculate D2E/DX2 analytically ! ! A41 A(13,6,15) 49.6409 calculate D2E/DX2 analytically ! ! A42 A(14,6,15) 50.5598 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 50.6121 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.3592 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 127.7702 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 44.9789 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 113.6738 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 80.7581 calculate D2E/DX2 analytically ! ! A49 A(4,9,10) 71.9094 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.3812 calculate D2E/DX2 analytically ! ! A51 A(4,9,15) 118.6748 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.4561 calculate D2E/DX2 analytically ! ! A53 A(10,9,15) 118.3286 calculate D2E/DX2 analytically ! ! A54 A(11,9,15) 123.6857 calculate D2E/DX2 analytically ! ! A55 A(2,12,7) 48.5627 calculate D2E/DX2 analytically ! ! A56 A(2,12,8) 50.2219 calculate D2E/DX2 analytically ! ! A57 A(2,12,13) 120.6846 calculate D2E/DX2 analytically ! ! A58 A(7,12,8) 43.9544 calculate D2E/DX2 analytically ! ! A59 A(7,12,13) 76.521 calculate D2E/DX2 analytically ! ! A60 A(7,12,14) 72.7157 calculate D2E/DX2 analytically ! ! A61 A(7,12,15) 115.8654 calculate D2E/DX2 analytically ! ! A62 A(8,12,13) 76.2284 calculate D2E/DX2 analytically ! ! A63 A(8,12,14) 111.5088 calculate D2E/DX2 analytically ! ! A64 A(13,12,14) 117.4446 calculate D2E/DX2 analytically ! ! A65 A(13,12,15) 120.8903 calculate D2E/DX2 analytically ! ! A66 A(14,12,15) 121.4156 calculate D2E/DX2 analytically ! ! A67 A(1,15,6) 55.1778 calculate D2E/DX2 analytically ! ! A68 A(1,15,8) 64.4499 calculate D2E/DX2 analytically ! ! A69 A(1,15,12) 104.1672 calculate D2E/DX2 analytically ! ! A70 A(1,15,16) 107.9389 calculate D2E/DX2 analytically ! ! A71 A(2,15,3) 48.8087 calculate D2E/DX2 analytically ! ! A72 A(2,15,8) 49.0007 calculate D2E/DX2 analytically ! ! A73 A(2,15,16) 120.4419 calculate D2E/DX2 analytically ! ! A74 A(3,15,6) 64.4747 calculate D2E/DX2 analytically ! ! A75 A(3,15,8) 62.9038 calculate D2E/DX2 analytically ! ! A76 A(3,15,12) 120.7398 calculate D2E/DX2 analytically ! ! A77 A(3,15,16) 84.5989 calculate D2E/DX2 analytically ! ! A78 A(6,15,9) 105.6443 calculate D2E/DX2 analytically ! ! A79 A(6,15,16) 103.9244 calculate D2E/DX2 analytically ! ! A80 A(8,15,9) 119.1676 calculate D2E/DX2 analytically ! ! A81 A(8,15,16) 79.9763 calculate D2E/DX2 analytically ! ! A82 A(9,15,12) 124.3047 calculate D2E/DX2 analytically ! ! A83 A(9,15,16) 117.7986 calculate D2E/DX2 analytically ! ! A84 A(12,15,16) 117.7923 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 179.9713 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0341 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -57.4002 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,14) -78.6033 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -0.0281 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -179.9653 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,12) 122.6004 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,14) 101.3973 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -103.4756 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 76.5872 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,12) 19.1528 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,14) -2.0503 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,6) -144.9034 calculate D2E/DX2 analytically ! ! D14 D(4,1,15,8) -170.6093 calculate D2E/DX2 analytically ! ! D15 D(4,1,15,12) -113.7022 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,16) 120.3401 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,6) -121.6315 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,8) -147.3374 calculate D2E/DX2 analytically ! ! D19 D(10,1,15,12) -90.4302 calculate D2E/DX2 analytically ! ! D20 D(10,1,15,16) 143.6121 calculate D2E/DX2 analytically ! ! D21 D(11,1,15,6) 179.63 calculate D2E/DX2 analytically ! ! D22 D(11,1,15,8) 153.9241 calculate D2E/DX2 analytically ! ! D23 D(11,1,15,12) -149.1688 calculate D2E/DX2 analytically ! ! D24 D(11,1,15,16) 84.8735 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) 179.9366 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) -0.0414 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,13) -82.962 calculate D2E/DX2 analytically ! ! D28 D(5,2,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(5,2,6,8) -179.9787 calculate D2E/DX2 analytically ! ! D30 D(5,2,6,13) 97.1008 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) -126.7417 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) 53.2803 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,13) -29.6403 calculate D2E/DX2 analytically ! ! D34 D(10,2,6,7) -106.8694 calculate D2E/DX2 analytically ! ! D35 D(10,2,6,8) 73.1526 calculate D2E/DX2 analytically ! ! D36 D(10,2,6,13) -9.768 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 139.266 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 78.9153 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 113.3025 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -91.981 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -152.3317 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -117.9445 calculate D2E/DX2 analytically ! ! D43 D(12,2,9,3) -121.9618 calculate D2E/DX2 analytically ! ! D44 D(12,2,9,4) 177.6875 calculate D2E/DX2 analytically ! ! D45 D(12,2,9,11) -147.9253 calculate D2E/DX2 analytically ! ! D46 D(14,2,9,3) -147.7546 calculate D2E/DX2 analytically ! ! D47 D(14,2,9,4) 151.8947 calculate D2E/DX2 analytically ! ! D48 D(14,2,9,11) -173.7181 calculate D2E/DX2 analytically ! ! D49 D(9,2,10,1) -59.1742 calculate D2E/DX2 analytically ! ! D50 D(1,2,12,7) 151.0857 calculate D2E/DX2 analytically ! ! D51 D(1,2,12,8) 92.0535 calculate D2E/DX2 analytically ! ! D52 D(1,2,12,13) 123.3827 calculate D2E/DX2 analytically ! ! D53 D(5,2,12,7) -81.7681 calculate D2E/DX2 analytically ! ! D54 D(5,2,12,8) -140.8003 calculate D2E/DX2 analytically ! ! D55 D(5,2,12,13) -109.471 calculate D2E/DX2 analytically ! ! D56 D(9,2,12,7) 172.224 calculate D2E/DX2 analytically ! ! D57 D(9,2,12,8) 113.1918 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,13) 144.521 calculate D2E/DX2 analytically ! ! D59 D(10,2,12,7) -161.3673 calculate D2E/DX2 analytically ! ! D60 D(10,2,12,8) 139.6005 calculate D2E/DX2 analytically ! ! D61 D(10,2,12,13) 170.9297 calculate D2E/DX2 analytically ! ! D62 D(5,2,15,3) 136.378 calculate D2E/DX2 analytically ! ! D63 D(5,2,15,8) -135.9862 calculate D2E/DX2 analytically ! ! D64 D(5,2,15,16) -174.8764 calculate D2E/DX2 analytically ! ! D65 D(10,2,15,3) 91.2465 calculate D2E/DX2 analytically ! ! D66 D(10,2,15,8) 178.8824 calculate D2E/DX2 analytically ! ! D67 D(10,2,15,16) 139.9921 calculate D2E/DX2 analytically ! ! D68 D(14,2,15,3) 174.138 calculate D2E/DX2 analytically ! ! D69 D(14,2,15,8) -98.2261 calculate D2E/DX2 analytically ! ! D70 D(14,2,15,16) -137.1164 calculate D2E/DX2 analytically ! ! D71 D(1,3,9,15) -109.5383 calculate D2E/DX2 analytically ! ! D72 D(12,6,14,2) -116.881 calculate D2E/DX2 analytically ! ! D73 D(7,6,15,1) 145.3458 calculate D2E/DX2 analytically ! ! D74 D(7,6,15,3) 170.7612 calculate D2E/DX2 analytically ! ! D75 D(7,6,15,9) 123.0693 calculate D2E/DX2 analytically ! ! D76 D(7,6,15,16) -112.292 calculate D2E/DX2 analytically ! ! D77 D(13,6,15,1) 172.7545 calculate D2E/DX2 analytically ! ! D78 D(13,6,15,3) -161.8301 calculate D2E/DX2 analytically ! ! D79 D(13,6,15,9) 150.478 calculate D2E/DX2 analytically ! ! D80 D(13,6,15,16) -84.8833 calculate D2E/DX2 analytically ! ! D81 D(14,6,15,1) 113.4468 calculate D2E/DX2 analytically ! ! D82 D(14,6,15,3) 138.8623 calculate D2E/DX2 analytically ! ! D83 D(14,6,15,9) 91.1704 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,16) -144.191 calculate D2E/DX2 analytically ! ! D85 D(6,8,12,15) 116.4258 calculate D2E/DX2 analytically ! ! D86 D(4,9,15,6) 19.1278 calculate D2E/DX2 analytically ! ! D87 D(4,9,15,8) -2.3969 calculate D2E/DX2 analytically ! ! D88 D(4,9,15,12) 79.8439 calculate D2E/DX2 analytically ! ! D89 D(4,9,15,16) -96.3487 calculate D2E/DX2 analytically ! ! D90 D(10,9,15,6) -64.7156 calculate D2E/DX2 analytically ! ! D91 D(10,9,15,8) -86.2403 calculate D2E/DX2 analytically ! ! D92 D(10,9,15,12) -3.9995 calculate D2E/DX2 analytically ! ! D93 D(10,9,15,16) 179.8078 calculate D2E/DX2 analytically ! ! D94 D(11,9,15,6) 123.8567 calculate D2E/DX2 analytically ! ! D95 D(11,9,15,8) 102.332 calculate D2E/DX2 analytically ! ! D96 D(11,9,15,12) -175.4272 calculate D2E/DX2 analytically ! ! D97 D(11,9,15,16) 8.3801 calculate D2E/DX2 analytically ! ! D98 D(7,12,15,1) -31.139 calculate D2E/DX2 analytically ! ! D99 D(7,12,15,3) -12.5904 calculate D2E/DX2 analytically ! ! D100 D(7,12,15,9) -87.8509 calculate D2E/DX2 analytically ! ! D101 D(7,12,15,16) 88.342 calculate D2E/DX2 analytically ! ! D102 D(13,12,15,1) -120.4627 calculate D2E/DX2 analytically ! ! D103 D(13,12,15,3) -101.9141 calculate D2E/DX2 analytically ! ! D104 D(13,12,15,9) -177.1746 calculate D2E/DX2 analytically ! ! D105 D(13,12,15,16) -0.9817 calculate D2E/DX2 analytically ! ! D106 D(14,12,15,1) 53.6521 calculate D2E/DX2 analytically ! ! D107 D(14,12,15,3) 72.2007 calculate D2E/DX2 analytically ! ! D108 D(14,12,15,9) -3.0598 calculate D2E/DX2 analytically ! ! D109 D(14,12,15,16) 173.1331 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998311 2.447144 1.722710 2 6 0 -1.150116 1.070148 1.627926 3 1 0 -0.040296 2.887194 1.927279 4 1 0 -1.830319 3.111334 1.594980 5 1 0 -2.133311 0.686069 1.421688 6 6 0 -0.116518 0.156577 1.783091 7 1 0 -0.285999 -0.899047 1.701252 8 1 0 0.885580 0.482406 1.990571 9 6 0 -0.165025 2.737027 -0.268703 10 1 0 -1.136223 2.451077 -0.626895 11 1 0 0.039858 3.785700 -0.179166 12 6 0 0.567716 0.394207 -0.315422 13 1 0 1.339923 -0.327890 -0.136390 14 1 0 -0.408880 0.023139 -0.564386 15 6 0 0.797486 1.748265 -0.113564 16 1 0 1.763093 2.043052 0.240839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388577 0.000000 3 H 1.073912 2.150109 0.000000 4 H 1.072241 2.151790 1.834351 0.000000 5 H 2.116654 1.075511 3.079170 2.450254 0.000000 6 C 2.455178 1.388169 2.735483 3.420977 2.116230 7 H 3.421233 2.151698 3.800931 4.298764 2.450166 8 H 2.735140 2.149654 2.577646 3.800508 3.078768 9 C 2.178101 2.710367 2.204641 2.527178 3.307265 10 H 2.353652 2.644120 2.813371 2.419594 2.882036 11 H 2.546892 3.472152 2.291472 2.664569 4.110123 12 C 3.289525 2.680381 3.407986 4.096705 3.224637 13 H 4.077303 3.356726 4.062080 4.987618 3.939426 14 H 3.384382 2.540057 3.814061 4.027444 2.712496 15 C 2.661808 2.699219 2.482756 3.417959 3.474886 16 H 3.159840 3.370065 2.609380 3.985918 4.291594 6 7 8 9 10 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073970 1.834315 0.000000 9 C 3.297110 4.137196 3.360269 0.000000 10 H 3.480310 4.167311 3.848959 1.073916 0.000000 11 H 4.128612 5.058557 4.041628 1.072245 1.834351 12 C 2.220000 2.543286 2.329468 2.455178 2.689078 13 H 2.457709 2.519279 2.320984 3.417029 3.754271 14 H 2.369374 2.449212 2.900752 2.740818 2.535315 15 C 2.639351 3.387588 2.457142 1.388577 2.120539 16 H 3.077380 3.871373 2.503440 2.111604 3.053765 11 12 13 14 15 11 H 0.000000 12 C 3.435029 0.000000 13 H 4.314350 1.072277 0.000000 14 H 3.808756 1.073972 1.834315 0.000000 15 C 2.174729 1.388169 2.145967 2.152816 0.000000 16 H 2.486516 2.111171 2.437774 3.073419 1.070000 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 0.310139 1.591439 -0.236657 2 6 0 1.164431 0.641262 0.306937 3 1 0 -0.134452 1.449559 -1.203867 4 1 0 0.068857 2.493197 0.290901 5 1 0 1.580554 0.837313 1.279115 6 6 0 1.517708 -0.544518 -0.322454 7 1 0 2.183342 -1.246530 0.140012 8 1 0 1.133229 -0.793012 -1.293967 9 6 0 -1.543299 0.547908 0.232314 10 1 0 -1.300046 0.748618 1.258881 11 1 0 -2.210568 1.227896 -0.259700 12 6 0 -0.329756 -1.583806 0.337210 13 1 0 0.003606 -2.473597 -0.159701 14 1 0 0.045947 -1.398844 1.326175 15 6 0 -1.119443 -0.652240 -0.322783 16 1 0 -1.369149 -0.844869 -1.345252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4366236 4.0073123 2.4399535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6431471996 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) = -231.576279833 A.U. after 13 cycles Convg = 0.7031D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.90D-02 1.29D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.21D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.05D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-07 7.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 9.23D-10 4.51D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.77D-12 3.22D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17278 -11.17194 -11.17045 -11.16868 -11.15669 Alpha occ. eigenvalues -- -11.15553 -1.09820 -1.02972 -0.95348 -0.87253 Alpha occ. eigenvalues -- -0.76512 -0.75366 -0.65707 -0.64065 -0.61467 Alpha occ. eigenvalues -- -0.58136 -0.54206 -0.52126 -0.50494 -0.50136 Alpha occ. eigenvalues -- -0.47251 -0.30104 -0.27852 Alpha virt. eigenvalues -- 0.13494 0.18206 0.27286 0.27924 0.28522 Alpha virt. eigenvalues -- 0.29593 0.32980 0.34927 0.37064 0.37170 Alpha virt. eigenvalues -- 0.38456 0.39419 0.42231 0.53044 0.55500 Alpha virt. eigenvalues -- 0.57962 0.60209 0.88369 0.89608 0.92037 Alpha virt. eigenvalues -- 0.93393 0.97686 1.00833 1.02842 1.05753 Alpha virt. eigenvalues -- 1.06078 1.08264 1.12016 1.17160 1.17998 Alpha virt. eigenvalues -- 1.22691 1.28994 1.31295 1.31790 1.34565 Alpha virt. eigenvalues -- 1.36178 1.37321 1.41221 1.42598 1.43397 Alpha virt. eigenvalues -- 1.48736 1.55285 1.62216 1.64146 1.71933 Alpha virt. eigenvalues -- 1.76131 1.83491 2.10115 2.18712 2.27048 Alpha virt. eigenvalues -- 2.71620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.359003 0.440984 0.403781 0.392556 -0.038327 -0.092729 2 C 0.440984 5.310273 -0.050512 -0.046204 0.404930 0.457728 3 H 0.403781 -0.050512 0.458459 -0.020469 0.001812 0.001997 4 H 0.392556 -0.046204 -0.020469 0.455256 -0.001314 0.002329 5 H -0.038327 0.404930 0.001812 -0.001314 0.453349 -0.038658 6 C -0.092729 0.457728 0.001997 0.002329 -0.038658 5.356231 7 H 0.002330 -0.046273 0.000004 -0.000044 -0.001300 0.391344 8 H 0.001697 -0.050164 0.001324 0.000006 0.001822 0.401696 9 C 0.055978 -0.044292 -0.023436 -0.004662 0.000323 -0.013735 10 H -0.014396 -0.003975 0.001442 -0.000930 0.000372 0.000439 11 H -0.007211 0.000849 -0.001373 -0.000230 -0.000009 0.000080 12 C -0.014601 -0.046798 0.000465 0.000081 0.000222 0.036812 13 H 0.000075 0.000842 -0.000004 0.000000 -0.000008 -0.005434 14 H 0.000548 -0.004597 0.000030 -0.000001 0.000492 -0.013344 15 C -0.050967 -0.068565 -0.009319 0.001052 0.000370 -0.052050 16 H 0.000574 0.000620 0.000801 -0.000012 0.000003 -0.000069 7 8 9 10 11 12 1 C 0.002330 0.001697 0.055978 -0.014396 -0.007211 -0.014601 2 C -0.046273 -0.050164 -0.044292 -0.003975 0.000849 -0.046798 3 H 0.000004 0.001324 -0.023436 0.001442 -0.001373 0.000465 4 H -0.000044 0.000006 -0.004662 -0.000930 -0.000230 0.000081 5 H -0.001300 0.001822 0.000323 0.000372 -0.000009 0.000222 6 C 0.391344 0.401696 -0.013735 0.000439 0.000080 0.036812 7 H 0.454809 -0.020862 0.000063 0.000000 0.000000 -0.003766 8 H -0.020862 0.457745 0.000421 0.000026 -0.000005 -0.017496 9 C 0.000063 0.000421 5.373570 0.399521 0.393522 -0.092388 10 H 0.000000 0.000026 0.399521 0.455706 -0.019631 0.001640 11 H 0.000000 -0.000005 0.393522 -0.019631 0.450256 0.002069 12 C -0.003766 -0.017496 -0.092388 0.001640 0.002069 5.345220 13 H -0.000499 -0.000847 0.002479 0.000013 -0.000043 0.391878 14 H -0.000476 0.001228 0.001382 0.001549 0.000002 0.397624 15 C 0.000942 -0.008030 0.436656 -0.055751 -0.042279 0.467199 16 H -0.000007 0.000923 -0.039953 0.002069 -0.001093 -0.039615 13 14 15 16 1 C 0.000075 0.000548 -0.050967 0.000574 2 C 0.000842 -0.004597 -0.068565 0.000620 3 H -0.000004 0.000030 -0.009319 0.000801 4 H 0.000000 -0.000001 0.001052 -0.000012 5 H -0.000008 0.000492 0.000370 0.000003 6 C -0.005434 -0.013344 -0.052050 -0.000069 7 H -0.000499 -0.000476 0.000942 -0.000007 8 H -0.000847 0.001228 -0.008030 0.000923 9 C 0.002479 0.001382 0.436656 -0.039953 10 H 0.000013 0.001549 -0.055751 0.002069 11 H -0.000043 0.000002 -0.042279 -0.001093 12 C 0.391878 0.397624 0.467199 -0.039615 13 H 0.457219 -0.020774 -0.048532 -0.001313 14 H -0.020774 0.452571 -0.049513 0.001906 15 C -0.048532 -0.049513 5.329685 0.403098 16 H -0.001313 0.001906 0.403098 0.458377 Mulliken atomic charges: 1 1 C -0.439294 2 C -0.254846 3 H 0.234997 4 H 0.222587 5 H 0.215919 6 C -0.432637 7 H 0.223735 8 H 0.230515 9 C -0.445449 10 H 0.231906 11 H 0.225096 12 C -0.428547 13 H 0.224947 14 H 0.231375 15 C -0.253995 16 H 0.213691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018290 2 C -0.038927 6 C 0.021613 9 C 0.011554 12 C 0.027774 15 C -0.040303 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.837315 2 C -0.526947 3 H 0.315639 4 H 0.526569 5 H 0.486667 6 C -0.824278 7 H 0.528950 8 H 0.320526 9 C -0.871284 10 H 0.333869 11 H 0.548761 12 C -0.797613 13 H 0.503314 14 H 0.323197 15 C -0.477417 16 H 0.447362 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004893 2 C -0.040280 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.025198 7 H 0.000000 8 H 0.000000 9 C 0.011346 10 H 0.000000 11 H 0.000000 12 C 0.028898 13 H 0.000000 14 H 0.000000 15 C -0.030054 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.2983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0272 Y= -0.0733 Z= 0.0413 Tot= 0.0884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1020 YY= -38.0024 ZZ= -37.1860 XY= -5.0176 XZ= 2.9587 YZ= 1.7859 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6719 YY= 1.4277 ZZ= 2.2442 XY= -5.0176 XZ= 2.9587 YZ= 1.7859 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3810 YYY= -0.0032 ZZZ= 0.2171 XYY= 0.5405 XXY= 0.6726 XXZ= 0.7293 XZZ= -0.3724 YZZ= -0.2116 YYZ= 0.3071 XYZ= 0.4721 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.9943 YYYY= -330.8160 ZZZZ= -90.5273 XXXY= -23.7363 XXXZ= 14.9861 YYYX= -19.2395 YYYZ= 10.9702 ZZZX= 6.1786 ZZZY= 3.8096 XXYY= -119.4128 XXZZ= -75.3802 YYZZ= -72.3106 XXYZ= 1.4441 YYXZ= 5.2797 ZZXY= -2.4223 N-N= 2.306431471996D+02 E-N=-9.994448382288D+02 KE= 2.311744440450D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.581 -4.826 75.821 1.131 0.504 46.529 Calling FoFJK, ICntrl= 100147 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 0.017812884 -0.008003056 -0.035740119 2 6 -0.006266792 -0.006735462 0.053070562 3 1 -0.010287216 -0.001537908 0.026462417 4 1 -0.001060487 -0.000459335 0.007037041 5 1 -0.000089793 -0.000244745 -0.001187267 6 6 -0.005800044 0.019702276 -0.031454414 7 1 -0.001312763 -0.000183013 0.006826070 8 1 -0.007724355 -0.004236403 0.019812443 9 6 -0.012113927 -0.025979206 0.021347877 10 1 0.006346806 0.006345067 -0.016055070 11 1 0.003196758 -0.001599897 -0.002856682 12 6 -0.009593518 0.019082847 0.038947909 13 1 0.002322086 0.000215783 -0.010546219 14 1 0.008239532 0.001960632 -0.019692935 15 6 0.010764046 0.000766905 -0.055226420 16 1 0.005566784 0.000905514 -0.000745194 ------------------------------------------------------------------- Cartesian Forces: Max 0.055226420 RMS 0.017520861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013839181 RMS 0.003067234 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02412 0.00240 0.00571 0.00635 0.00765 Eigenvalues --- 0.00831 0.00880 0.00985 0.01134 0.01204 Eigenvalues --- 0.01249 0.01261 0.01283 0.01302 0.01404 Eigenvalues --- 0.01500 0.01663 0.01858 0.02045 0.02112 Eigenvalues --- 0.03036 0.03393 0.03615 0.04385 0.05723 Eigenvalues --- 0.06105 0.06644 0.07789 0.19226 0.23624 Eigenvalues --- 0.24349 0.26516 0.26803 0.28707 0.29224 Eigenvalues --- 0.29526 0.31563 0.32233 0.32372 0.33684 Eigenvalues --- 0.39095 0.40340 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 -0.30565 0.28600 -0.21101 -0.20683 0.19560 R21 D3 D90 D97 D104 1 0.17700 -0.13548 -0.12702 0.12350 0.12239 RFO step: Lambda0=3.176527394D-04 Lambda=-2.80707070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.01305830 RMS(Int)= 0.00057194 Iteration 2 RMS(Cart)= 0.00030531 RMS(Int)= 0.00047064 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00047064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62403 -0.00812 0.00000 -0.01592 -0.01593 2.60810 R2 2.02940 -0.00473 0.00000 -0.00877 -0.00815 2.02125 R3 2.02624 -0.00045 0.00000 0.00040 0.00046 2.02670 R4 4.11602 -0.00118 0.00000 -0.01394 -0.01370 4.10231 R5 4.44776 0.00208 0.00000 0.03678 0.03632 4.48408 R6 4.81293 -0.00036 0.00000 -0.00124 -0.00099 4.81194 R7 5.03009 -0.00136 0.00000 0.02753 0.02740 5.05749 R8 2.03242 0.00040 0.00000 -0.00009 -0.00009 2.03233 R9 2.62326 -0.01247 0.00000 -0.01275 -0.01272 2.61054 R10 5.12185 -0.00303 0.00000 0.01104 0.01115 5.13300 R11 4.99666 0.00403 0.00000 0.06643 0.06616 5.06283 R12 5.06519 -0.00280 0.00000 0.00140 0.00138 5.06656 R13 4.80001 0.00343 0.00000 0.07246 0.07269 4.87270 R14 5.10078 0.00626 0.00000 0.08275 0.08263 5.18341 R15 4.16617 0.00515 0.00000 0.08032 0.07972 4.24589 R16 4.69173 0.00623 0.00000 0.10163 0.10188 4.79361 R17 4.77567 0.00145 0.00000 0.01691 0.01698 4.79266 R18 2.02630 -0.00104 0.00000 0.00042 0.00048 2.02678 R19 2.02951 -0.00309 0.00000 -0.00631 -0.00580 2.02371 R20 4.19519 -0.00059 0.00000 -0.06413 -0.06375 4.13144 R21 4.64440 0.00352 0.00000 0.01242 0.01184 4.65624 R22 4.47747 0.00186 0.00000 0.01876 0.01847 4.49594 R23 4.98765 -0.00207 0.00000 0.01157 0.01146 4.99911 R24 4.80611 0.00245 0.00000 -0.01412 -0.01423 4.79189 R25 4.40206 0.00186 0.00000 0.02396 0.02343 4.42549 R26 4.64333 0.00447 0.00000 0.08669 0.08699 4.73031 R27 2.02941 -0.00343 0.00000 -0.00587 -0.00558 2.02383 R28 2.02625 -0.00038 0.00000 0.00075 0.00069 2.02693 R29 2.62403 -0.00970 0.00000 -0.01747 -0.01751 2.60652 R30 2.02631 -0.00129 0.00000 -0.00083 -0.00055 2.02576 R31 2.02951 -0.00275 0.00000 -0.00614 -0.00549 2.02402 R32 2.62326 -0.01384 0.00000 -0.01491 -0.01434 2.60892 R33 2.02201 0.00503 0.00000 0.00595 0.00595 2.02795 A1 2.11399 0.00357 0.00000 0.00772 0.00601 2.12000 A2 2.11919 -0.00212 0.00000 -0.00668 -0.00739 2.11179 A3 2.11154 0.00130 0.00000 0.01549 0.01554 2.12708 A4 2.05001 -0.00145 0.00000 -0.00105 -0.00231 2.04770 A5 1.81496 0.00244 0.00000 0.04322 0.04315 1.85811 A6 1.11882 0.00248 0.00000 0.04348 0.04366 1.16248 A7 1.40461 0.00060 0.00000 0.01606 0.01599 1.42060 A8 1.47242 0.00194 0.00000 0.01565 0.01573 1.48815 A9 2.21926 -0.00047 0.00000 0.00966 0.00947 2.22872 A10 0.76345 -0.00157 0.00000 -0.00546 -0.00555 0.75791 A11 0.86492 -0.00120 0.00000 -0.00535 -0.00552 0.85940 A12 0.86036 -0.00265 0.00000 -0.01077 -0.01090 0.84947 A13 2.05688 0.00158 0.00000 0.00700 0.00694 2.06382 A14 2.16953 -0.00339 0.00000 -0.01340 -0.01443 2.15509 A15 1.80236 -0.00492 0.00000 -0.02301 -0.02324 1.77912 A16 2.02169 -0.00471 0.00000 -0.03304 -0.03324 1.98846 A17 2.05678 0.00181 0.00000 0.00645 0.00621 2.06299 A18 2.00170 -0.00017 0.00000 -0.00497 -0.00502 1.99668 A19 1.59859 0.00047 0.00000 -0.00131 -0.00132 1.59727 A20 1.93563 0.00083 0.00000 0.00045 0.00042 1.93606 A21 1.52484 0.00126 0.00000 0.00326 0.00342 1.52826 A22 2.24671 -0.00113 0.00000 -0.01034 -0.01040 2.23630 A23 1.78476 -0.00396 0.00000 -0.03036 -0.03063 1.75414 A24 2.02096 -0.00349 0.00000 -0.03676 -0.03680 1.98416 A25 0.94568 -0.00497 0.00000 -0.01209 -0.01228 0.93340 A26 1.09671 -0.00491 0.00000 -0.02336 -0.02352 1.07319 A27 1.05877 -0.00398 0.00000 -0.01267 -0.01268 1.04610 A28 1.02128 -0.00389 0.00000 -0.02385 -0.02373 0.99755 A29 0.81593 -0.00202 0.00000 -0.01223 -0.01224 0.80369 A30 0.84483 -0.00313 0.00000 -0.01712 -0.01731 0.82752 A31 2.11961 -0.00199 0.00000 -0.00383 -0.00522 2.11439 A32 2.11376 0.00437 0.00000 0.00556 0.00312 2.11689 A33 2.07564 0.00150 0.00000 0.02786 0.02787 2.10350 A34 2.04981 -0.00238 0.00000 -0.00176 -0.00341 2.04640 A35 1.41010 0.00212 0.00000 0.01962 0.01983 1.42994 A36 1.41966 0.00119 0.00000 0.02662 0.02664 1.44630 A37 2.20630 -0.00108 0.00000 0.01942 0.01913 2.22543 A38 1.22148 0.00096 0.00000 0.04330 0.04333 1.26481 A39 1.90035 0.00086 0.00000 0.04186 0.04155 1.94191 A40 0.77879 -0.00191 0.00000 -0.00334 -0.00364 0.77515 A41 0.86640 -0.00350 0.00000 -0.00476 -0.00510 0.86130 A42 0.88244 -0.00223 0.00000 -0.00591 -0.00637 0.87607 A43 0.88335 -0.00162 0.00000 -0.00933 -0.00966 0.87368 A44 0.84403 -0.00203 0.00000 -0.00724 -0.00739 0.83663 A45 2.23001 -0.00101 0.00000 0.00058 0.00057 2.23058 A46 0.78503 -0.00195 0.00000 -0.00874 -0.00890 0.77613 A47 1.98398 0.00052 0.00000 0.01997 0.01947 2.00345 A48 1.40949 0.00017 0.00000 0.00820 0.00852 1.41801 A49 1.25506 0.00099 0.00000 0.02471 0.02448 1.27954 A50 1.49018 0.00108 0.00000 0.00701 0.00716 1.49734 A51 2.07127 0.00222 0.00000 0.02151 0.02153 2.09279 A52 2.05000 -0.00288 0.00000 -0.00872 -0.00922 2.04077 A53 2.06522 0.00536 0.00000 0.01992 0.01905 2.08427 A54 2.15872 -0.00320 0.00000 -0.01914 -0.01950 2.13922 A55 0.84758 -0.00311 0.00000 -0.00246 -0.00279 0.84479 A56 0.87654 -0.00188 0.00000 -0.00431 -0.00481 0.87173 A57 2.10634 -0.00010 0.00000 0.03441 0.03394 2.14028 A58 0.76715 -0.00182 0.00000 -0.00159 -0.00187 0.76527 A59 1.33554 0.00255 0.00000 0.03151 0.03156 1.36710 A60 1.26913 0.00090 0.00000 0.04086 0.04093 1.31006 A61 2.02223 0.00212 0.00000 0.03403 0.03410 2.05633 A62 1.33044 0.00173 0.00000 0.03886 0.03880 1.36923 A63 1.94620 0.00080 0.00000 0.04011 0.03981 1.98601 A64 2.04980 -0.00237 0.00000 0.00327 0.00096 2.05076 A65 2.10993 -0.00129 0.00000 0.00302 0.00079 2.11073 A66 2.11910 0.00436 0.00000 0.00508 0.00219 2.12129 A67 0.96303 -0.00468 0.00000 -0.01352 -0.01370 0.94933 A68 1.12486 -0.00472 0.00000 -0.02463 -0.02474 1.10013 A69 1.81806 -0.00385 0.00000 -0.03507 -0.03523 1.78283 A70 1.88389 0.00056 0.00000 0.00887 0.00871 1.89260 A71 0.85187 -0.00280 0.00000 -0.01970 -0.01963 0.83225 A72 0.85522 -0.00308 0.00000 -0.01820 -0.01837 0.83686 A73 2.10211 -0.00023 0.00000 0.00432 0.00422 2.10632 A74 1.12530 -0.00498 0.00000 -0.02392 -0.02386 1.10144 A75 1.09788 -0.00482 0.00000 -0.03550 -0.03517 1.06271 A76 2.10731 -0.00457 0.00000 -0.05018 -0.05020 2.05711 A77 1.47653 0.00146 0.00000 0.01121 0.01140 1.48793 A78 1.84384 -0.00518 0.00000 -0.03013 -0.03032 1.81352 A79 1.81382 0.00113 0.00000 0.01290 0.01281 1.82663 A80 2.07987 -0.00499 0.00000 -0.03946 -0.03962 2.04025 A81 1.39585 0.00167 0.00000 0.01522 0.01548 1.41133 A82 2.16953 -0.00357 0.00000 -0.01667 -0.01780 2.15173 A83 2.05597 0.00207 0.00000 0.01046 0.01049 2.06646 A84 2.05586 0.00130 0.00000 0.00337 0.00335 2.05922 D1 3.14109 -0.00405 0.00000 -0.05100 -0.05115 3.08994 D2 0.00059 -0.00801 0.00000 -0.10782 -0.10777 -0.10717 D3 -1.00182 -0.00583 0.00000 -0.06400 -0.06436 -1.06618 D4 -1.37189 -0.00449 0.00000 -0.06367 -0.06386 -1.43574 D5 -0.00049 0.00348 0.00000 0.04360 0.04358 0.04309 D6 -3.14099 -0.00048 0.00000 -0.01322 -0.01303 3.12916 D7 2.13978 0.00171 0.00000 0.03060 0.03038 2.17016 D8 1.76972 0.00305 0.00000 0.03093 0.03087 1.80059 D9 -1.80599 0.00138 0.00000 0.01485 0.01511 -1.79088 D10 1.33670 -0.00258 0.00000 -0.04198 -0.04151 1.29519 D11 0.33428 -0.00039 0.00000 0.00185 0.00190 0.33618 D12 -0.03578 0.00095 0.00000 0.00218 0.00240 -0.03338 D13 -2.52904 -0.00004 0.00000 -0.00392 -0.00382 -2.53286 D14 -2.97769 -0.00063 0.00000 -0.01044 -0.01015 -2.98785 D15 -1.98448 -0.00022 0.00000 -0.02206 -0.02190 -2.00638 D16 2.10033 0.00018 0.00000 -0.01045 -0.01026 2.09007 D17 -2.12287 -0.00042 0.00000 0.00340 0.00337 -2.11950 D18 -2.57152 -0.00101 0.00000 -0.00311 -0.00296 -2.57448 D19 -1.57831 -0.00060 0.00000 -0.01473 -0.01471 -1.59301 D20 2.50650 -0.00020 0.00000 -0.00312 -0.00307 2.50344 D21 3.13513 -0.00007 0.00000 0.00332 0.00326 3.13840 D22 2.68648 -0.00066 0.00000 -0.00320 -0.00307 2.68341 D23 -2.60349 -0.00025 0.00000 -0.01482 -0.01482 -2.61831 D24 1.48132 0.00015 0.00000 -0.00321 -0.00318 1.47814 D25 3.14049 0.00068 0.00000 -0.00486 -0.00507 3.13542 D26 -0.00072 0.00739 0.00000 0.11035 0.11025 0.10952 D27 -1.44796 0.00327 0.00000 0.03794 0.03761 -1.41035 D28 -0.00001 -0.00328 0.00000 -0.06168 -0.06166 -0.06168 D29 -3.14122 0.00343 0.00000 0.05353 0.05365 -3.08757 D30 1.69473 -0.00069 0.00000 -0.01889 -0.01898 1.67575 D31 -2.21206 -0.00100 0.00000 -0.03453 -0.03447 -2.24652 D32 0.92992 0.00571 0.00000 0.08069 0.08085 1.01077 D33 -0.51732 0.00159 0.00000 0.00827 0.00822 -0.50910 D34 -1.86522 -0.00267 0.00000 -0.03858 -0.03856 -1.90379 D35 1.27675 0.00404 0.00000 0.07664 0.07676 1.35351 D36 -0.17048 -0.00008 0.00000 0.00422 0.00412 -0.16636 D37 2.43065 0.00008 0.00000 0.00499 0.00498 2.43563 D38 1.37733 0.00103 0.00000 0.00893 0.00889 1.38623 D39 1.97750 0.00156 0.00000 0.00898 0.00899 1.98649 D40 -1.60537 -0.00075 0.00000 -0.01318 -0.01296 -1.61833 D41 -2.65869 0.00020 0.00000 -0.00924 -0.00905 -2.66774 D42 -2.05852 0.00073 0.00000 -0.00918 -0.00895 -2.06747 D43 -2.12863 -0.00049 0.00000 0.00456 0.00460 -2.12403 D44 3.10123 0.00046 0.00000 0.00850 0.00851 3.10975 D45 -2.58178 0.00098 0.00000 0.00856 0.00861 -2.57318 D46 -2.57880 -0.00130 0.00000 -0.00234 -0.00218 -2.58098 D47 2.65106 -0.00035 0.00000 0.00160 0.00173 2.65280 D48 -3.03195 0.00017 0.00000 0.00166 0.00183 -3.03013 D49 -1.03278 -0.00072 0.00000 0.01149 0.01114 -1.02164 D50 2.63694 0.00038 0.00000 0.00352 0.00365 2.64060 D51 1.60664 0.00056 0.00000 0.00238 0.00250 1.60914 D52 2.15344 0.00099 0.00000 0.01279 0.01277 2.16621 D53 -1.42712 -0.00044 0.00000 -0.00281 -0.00272 -1.42985 D54 -2.45743 -0.00026 0.00000 -0.00395 -0.00388 -2.46130 D55 -1.91063 0.00018 0.00000 0.00646 0.00639 -1.90424 D56 3.00588 0.00126 0.00000 0.00598 0.00619 3.01207 D57 1.97557 0.00144 0.00000 0.00484 0.00504 1.98061 D58 2.52237 0.00188 0.00000 0.01524 0.01531 2.53768 D59 -2.81639 0.00146 0.00000 0.00534 0.00549 -2.81090 D60 2.43649 0.00164 0.00000 0.00421 0.00434 2.44083 D61 2.98329 0.00207 0.00000 0.01461 0.01461 2.99790 D62 2.38024 0.00103 0.00000 0.01285 0.01261 2.39286 D63 -2.37341 -0.00161 0.00000 -0.01114 -0.01098 -2.38439 D64 -3.05217 0.00007 0.00000 -0.00205 -0.00209 -3.05426 D65 1.59255 0.00162 0.00000 0.01941 0.01904 1.61160 D66 3.12209 -0.00102 0.00000 -0.00458 -0.00456 3.11753 D67 2.44332 0.00067 0.00000 0.00451 0.00434 2.44766 D68 3.03928 -0.00032 0.00000 0.00562 0.00554 3.04482 D69 -1.71437 -0.00296 0.00000 -0.01837 -0.01806 -1.73243 D70 -2.39313 -0.00128 0.00000 -0.00928 -0.00917 -2.40230 D71 -1.91180 -0.00100 0.00000 -0.01978 -0.01992 -1.93172 D72 -2.03996 0.00001 0.00000 -0.01664 -0.01674 -2.05669 D73 2.53676 0.00141 0.00000 0.01193 0.01198 2.54874 D74 2.98035 0.00161 0.00000 0.01564 0.01550 2.99584 D75 2.14796 0.00049 0.00000 0.00920 0.00925 2.15721 D76 -1.95987 0.00088 0.00000 0.01292 0.01269 -1.94717 D77 3.01513 0.00099 0.00000 0.00161 0.00191 3.01705 D78 -2.82447 0.00119 0.00000 0.00533 0.00544 -2.81903 D79 2.62634 0.00007 0.00000 -0.00112 -0.00081 2.62552 D80 -1.48149 0.00046 0.00000 0.00260 0.00263 -1.47886 D81 1.98002 0.00094 0.00000 0.00114 0.00145 1.98148 D82 2.42360 0.00114 0.00000 0.00485 0.00498 2.42858 D83 1.59122 0.00002 0.00000 -0.00159 -0.00127 1.58995 D84 -2.51661 0.00042 0.00000 0.00213 0.00217 -2.51444 D85 2.03201 0.00021 0.00000 0.01789 0.01772 2.04974 D86 0.33384 0.00036 0.00000 0.00949 0.00943 0.34327 D87 -0.04183 0.00202 0.00000 0.01225 0.01227 -0.02956 D88 1.39354 -0.00224 0.00000 -0.04263 -0.04198 1.35156 D89 -1.68160 0.00149 0.00000 0.00895 0.00932 -1.67228 D90 -1.12950 -0.00458 0.00000 -0.04129 -0.04206 -1.17156 D91 -1.50518 -0.00292 0.00000 -0.03853 -0.03921 -1.54439 D92 -0.06981 -0.00717 0.00000 -0.09341 -0.09346 -0.16327 D93 3.13824 -0.00345 0.00000 -0.04183 -0.04216 3.09608 D94 2.16171 0.00136 0.00000 0.02313 0.02259 2.18430 D95 1.78603 0.00302 0.00000 0.02589 0.02544 1.81147 D96 -3.06178 -0.00124 0.00000 -0.02899 -0.02882 -3.09060 D97 0.14626 0.00249 0.00000 0.02259 0.02249 0.16875 D98 -0.54348 0.00154 0.00000 0.00863 0.00870 -0.53478 D99 -0.21974 0.00026 0.00000 0.01104 0.01069 -0.20906 D100 -1.53329 0.00384 0.00000 0.04700 0.04652 -1.48677 D101 1.54186 0.00015 0.00000 -0.00432 -0.00433 1.53753 D102 -2.10247 -0.00230 0.00000 -0.05267 -0.05272 -2.15519 D103 -1.77874 -0.00359 0.00000 -0.05025 -0.05073 -1.82946 D104 -3.09228 0.00000 0.00000 -0.01429 -0.01490 -3.10718 D105 -0.01713 -0.00370 0.00000 -0.06562 -0.06575 -0.08288 D106 0.93641 0.00576 0.00000 0.08121 0.08148 1.01788 D107 1.26014 0.00447 0.00000 0.08362 0.08347 1.34361 D108 -0.05340 0.00806 0.00000 0.11958 0.11930 0.06589 D109 3.02174 0.00436 0.00000 0.06825 0.06845 3.09019 Item Value Threshold Converged? Maximum Force 0.013839 0.000450 NO RMS Force 0.003067 0.000300 NO Maximum Displacement 0.080501 0.001800 NO RMS Displacement 0.013149 0.001200 NO Predicted change in Energy=-1.451668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994036 2.437801 1.718185 2 6 0 -1.159993 1.069530 1.646823 3 1 0 -0.050123 2.873373 1.969878 4 1 0 -1.828827 3.101941 1.607426 5 1 0 -2.142640 0.686247 1.436784 6 6 0 -0.119925 0.168433 1.767887 7 1 0 -0.292458 -0.888646 1.712009 8 1 0 0.868417 0.491050 2.024661 9 6 0 -0.165765 2.718942 -0.268653 10 1 0 -1.128541 2.447005 -0.650854 11 1 0 0.046492 3.767247 -0.188089 12 6 0 0.563507 0.402469 -0.295580 13 1 0 1.342920 -0.319730 -0.153821 14 1 0 -0.399671 0.039050 -0.591211 15 6 0 0.808808 1.751796 -0.137014 16 1 0 1.780495 2.049894 0.207379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380145 0.000000 3 H 1.069600 2.142434 0.000000 4 H 1.072486 2.139996 1.829590 0.000000 5 H 2.113390 1.075461 3.073489 2.441961 0.000000 6 C 2.432400 1.381438 2.713369 3.398758 2.114033 7 H 3.399633 2.142737 3.778626 4.277400 2.445243 8 H 2.711549 2.142859 2.553856 3.777030 3.074111 9 C 2.170851 2.716265 2.246829 2.536165 3.308836 10 H 2.372872 2.679132 2.865835 2.453400 2.913228 11 H 2.546371 3.478532 2.337770 2.680173 4.114009 12 C 3.259412 2.681110 3.407963 4.078216 3.225654 13 H 4.070595 3.381854 4.080021 4.986963 3.961204 14 H 3.382393 2.578522 3.835980 4.032095 2.751284 15 C 2.676306 2.742944 2.536670 3.438471 3.510453 16 H 3.182927 3.417540 2.671270 4.011750 4.331506 6 7 8 9 10 6 C 0.000000 7 H 1.072524 0.000000 8 H 1.070903 1.830012 0.000000 9 C 3.264152 4.117495 3.360405 0.000000 10 H 3.472680 4.172377 3.869365 1.070965 0.000000 11 H 4.099390 5.040100 4.037981 1.072608 1.826990 12 C 2.186264 2.535758 2.341866 2.428705 2.677569 13 H 2.463977 2.545476 2.372404 3.394531 3.742991 14 H 2.379147 2.485345 2.941961 2.709350 2.516557 15 C 2.645417 3.406407 2.503173 1.379309 2.121478 16 H 3.096235 3.898213 2.562107 2.112382 3.058881 11 12 13 14 15 11 H 0.000000 12 C 3.405964 0.000000 13 H 4.287806 1.071985 0.000000 14 H 3.776376 1.071065 1.832118 0.000000 15 C 2.155407 1.380579 2.139340 2.144811 0.000000 16 H 2.472340 2.109037 2.436606 3.071540 1.073147 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 0.859477 1.362374 -0.238032 2 6 0 1.337781 0.185546 0.301505 3 1 0 0.439078 1.395659 -1.220987 4 1 0 0.974347 2.294347 0.280095 5 1 0 1.793728 0.220192 1.274916 6 6 0 1.205456 -1.044096 -0.313997 7 1 0 1.596797 -1.935097 0.136865 8 1 0 0.803891 -1.130676 -1.302978 9 6 0 -1.235949 1.051440 0.236419 10 1 0 -0.964013 1.159177 1.266666 11 1 0 -1.624809 1.920921 -0.256812 12 6 0 -0.862268 -1.346580 0.328474 13 1 0 -0.905271 -2.304739 -0.150310 14 1 0 -0.490948 -1.311639 1.332507 15 6 0 -1.304938 -0.209747 -0.317786 16 1 0 -1.620147 -0.301761 -1.339461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5090673 3.9797565 2.4486687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1389604818 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) = -231.590771725 A.U. after 14 cycles Convg = 0.9014D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011353387 -0.002729262 -0.029894633 2 6 -0.007597904 -0.004139970 0.042453982 3 1 -0.006702793 -0.000611422 0.022105313 4 1 -0.000435927 0.000318581 0.005769813 5 1 0.000111744 -0.000116184 -0.001296875 6 6 -0.000996132 0.009916902 -0.027847747 7 1 -0.000514084 -0.000251105 0.005602692 8 1 -0.005221054 -0.003080116 0.016967705 9 6 -0.010102723 -0.013959827 0.018197968 10 1 0.004159688 0.003997105 -0.013673218 11 1 0.001838455 -0.000871740 -0.002273001 12 6 -0.007129755 0.007759922 0.034050109 13 1 0.001651004 -0.000335460 -0.008884105 14 1 0.005985325 0.001064532 -0.016809099 15 6 0.010840349 0.002293003 -0.043193150 16 1 0.002760421 0.000745042 -0.001275753 ------------------------------------------------------------------- Cartesian Forces: Max 0.043193150 RMS 0.013870896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006562147 RMS 0.001991949 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02417 0.00239 0.00580 0.00642 0.00765 Eigenvalues --- 0.00825 0.00876 0.00984 0.01133 0.01206 Eigenvalues --- 0.01245 0.01261 0.01283 0.01304 0.01403 Eigenvalues --- 0.01498 0.01662 0.01857 0.02044 0.02112 Eigenvalues --- 0.03034 0.03391 0.03612 0.04383 0.05713 Eigenvalues --- 0.06089 0.06633 0.07763 0.19207 0.23609 Eigenvalues --- 0.24337 0.26510 0.26788 0.28696 0.29198 Eigenvalues --- 0.29523 0.31553 0.32224 0.32354 0.33701 Eigenvalues --- 0.39095 0.40340 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 -0.30532 0.28769 -0.21060 -0.20572 0.19607 R21 D3 D90 D104 D97 1 0.17779 -0.13405 -0.12634 0.12224 0.12159 RFO step: Lambda0=3.379611899D-05 Lambda=-2.12512251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.01246770 RMS(Int)= 0.00061033 Iteration 2 RMS(Cart)= 0.00032703 RMS(Int)= 0.00049632 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60810 -0.00335 0.00000 -0.00373 -0.00372 2.60438 R2 2.02125 -0.00216 0.00000 -0.00259 -0.00163 2.01962 R3 2.02670 -0.00011 0.00000 0.00081 0.00097 2.02768 R4 4.10231 -0.00138 0.00000 -0.03803 -0.03802 4.06429 R5 4.48408 0.00159 0.00000 0.02831 0.02795 4.51203 R6 4.81194 -0.00049 0.00000 -0.01731 -0.01721 4.79473 R7 5.05749 0.00011 0.00000 0.01883 0.01842 5.07591 R8 2.03233 0.00019 0.00000 -0.00029 -0.00029 2.03204 R9 2.61054 -0.00539 0.00000 -0.00423 -0.00433 2.60621 R10 5.13300 -0.00101 0.00000 0.00358 0.00348 5.13647 R11 5.06283 0.00353 0.00000 0.06506 0.06503 5.12786 R12 5.06656 -0.00084 0.00000 0.00364 0.00346 5.07003 R13 4.87270 0.00350 0.00000 0.07631 0.07682 4.94952 R14 5.18341 0.00484 0.00000 0.07487 0.07487 5.25828 R15 4.24589 0.00410 0.00000 0.07583 0.07542 4.32131 R16 4.79361 0.00558 0.00000 0.10671 0.10713 4.90074 R17 4.79266 0.00071 0.00000 -0.00146 -0.00155 4.79111 R18 2.02678 -0.00035 0.00000 0.00091 0.00105 2.02783 R19 2.02371 -0.00143 0.00000 -0.00201 -0.00148 2.02223 R20 4.13144 -0.00144 0.00000 -0.06096 -0.06091 4.07054 R21 4.65624 0.00207 0.00000 0.01318 0.01253 4.66877 R22 4.49594 0.00143 0.00000 0.02279 0.02273 4.51867 R23 4.99911 -0.00027 0.00000 0.01411 0.01385 5.01297 R24 4.79189 0.00100 0.00000 -0.01473 -0.01499 4.77690 R25 4.42549 0.00154 0.00000 0.02851 0.02817 4.45365 R26 4.73031 0.00434 0.00000 0.09177 0.09230 4.82261 R27 2.02383 -0.00155 0.00000 -0.00177 -0.00136 2.02247 R28 2.02693 -0.00008 0.00000 0.00113 0.00115 2.02809 R29 2.60652 -0.00406 0.00000 -0.00371 -0.00377 2.60274 R30 2.02576 -0.00048 0.00000 0.00031 0.00065 2.02641 R31 2.02402 -0.00127 0.00000 -0.00200 -0.00138 2.02265 R32 2.60892 -0.00604 0.00000 -0.00466 -0.00430 2.60462 R33 2.02795 0.00230 0.00000 0.00258 0.00258 2.03054 A1 2.12000 0.00146 0.00000 -0.00156 -0.00401 2.11599 A2 2.11179 -0.00117 0.00000 -0.00534 -0.00634 2.10545 A3 2.12708 0.00108 0.00000 0.02007 0.02015 2.14722 A4 2.04770 -0.00078 0.00000 -0.00183 -0.00356 2.04414 A5 1.85811 0.00241 0.00000 0.05447 0.05455 1.91266 A6 1.16248 0.00243 0.00000 0.05377 0.05408 1.21656 A7 1.42060 0.00075 0.00000 0.02003 0.01997 1.44057 A8 1.48815 0.00127 0.00000 0.01522 0.01534 1.50349 A9 2.22872 0.00021 0.00000 0.01537 0.01516 2.24388 A10 0.75791 -0.00075 0.00000 -0.00189 -0.00204 0.75587 A11 0.85940 -0.00058 0.00000 -0.00313 -0.00335 0.85605 A12 0.84947 -0.00128 0.00000 -0.00491 -0.00508 0.84439 A13 2.06382 0.00082 0.00000 0.00472 0.00458 2.06840 A14 2.15509 -0.00189 0.00000 -0.01172 -0.01282 2.14228 A15 1.77912 -0.00279 0.00000 -0.02304 -0.02330 1.75582 A16 1.98846 -0.00294 0.00000 -0.03391 -0.03420 1.95425 A17 2.06299 0.00092 0.00000 0.00422 0.00394 2.06693 A18 1.99668 -0.00025 0.00000 -0.00760 -0.00760 1.98908 A19 1.59727 0.00013 0.00000 -0.00493 -0.00484 1.59243 A20 1.93606 0.00036 0.00000 -0.00166 -0.00164 1.93441 A21 1.52826 0.00065 0.00000 0.00114 0.00136 1.52962 A22 2.23630 -0.00075 0.00000 -0.01232 -0.01237 2.22394 A23 1.75414 -0.00237 0.00000 -0.02437 -0.02467 1.72946 A24 1.98416 -0.00233 0.00000 -0.03293 -0.03309 1.95107 A25 0.93340 -0.00233 0.00000 -0.00607 -0.00632 0.92708 A26 1.07319 -0.00258 0.00000 -0.01782 -0.01810 1.05509 A27 1.04610 -0.00194 0.00000 -0.00947 -0.00958 1.03652 A28 0.99755 -0.00214 0.00000 -0.02118 -0.02118 0.97637 A29 0.80369 -0.00111 0.00000 -0.01061 -0.01073 0.79296 A30 0.82752 -0.00176 0.00000 -0.01559 -0.01587 0.81165 A31 2.11439 -0.00103 0.00000 -0.00339 -0.00461 2.10978 A32 2.11689 0.00174 0.00000 -0.00343 -0.00584 2.11105 A33 2.10350 0.00130 0.00000 0.02564 0.02568 2.12919 A34 2.04640 -0.00125 0.00000 -0.00390 -0.00553 2.04087 A35 1.42994 0.00138 0.00000 0.01855 0.01875 1.44868 A36 1.44630 0.00117 0.00000 0.02565 0.02574 1.47204 A37 2.22543 -0.00003 0.00000 0.01915 0.01890 2.24434 A38 1.26481 0.00147 0.00000 0.04503 0.04524 1.31005 A39 1.94191 0.00131 0.00000 0.04271 0.04256 1.98447 A40 0.77515 -0.00097 0.00000 -0.00347 -0.00377 0.77138 A41 0.86130 -0.00164 0.00000 -0.00321 -0.00351 0.85779 A42 0.87607 -0.00117 0.00000 -0.00603 -0.00651 0.86956 A43 0.87368 -0.00087 0.00000 -0.00659 -0.00707 0.86662 A44 0.83663 -0.00093 0.00000 -0.00219 -0.00239 0.83424 A45 2.23058 -0.00023 0.00000 0.00717 0.00715 2.23772 A46 0.77613 -0.00100 0.00000 -0.00505 -0.00535 0.77078 A47 2.00345 0.00089 0.00000 0.02929 0.02882 2.03227 A48 1.41801 0.00040 0.00000 0.01294 0.01333 1.43134 A49 1.27954 0.00121 0.00000 0.03301 0.03290 1.31244 A50 1.49734 0.00069 0.00000 0.00761 0.00781 1.50515 A51 2.09279 0.00164 0.00000 0.02538 0.02537 2.11816 A52 2.04077 -0.00149 0.00000 -0.00686 -0.00763 2.03315 A53 2.08427 0.00261 0.00000 0.00849 0.00712 2.09140 A54 2.13922 -0.00192 0.00000 -0.01573 -0.01627 2.12295 A55 0.84479 -0.00140 0.00000 -0.00075 -0.00102 0.84377 A56 0.87173 -0.00097 0.00000 -0.00461 -0.00511 0.86663 A57 2.14028 0.00077 0.00000 0.03497 0.03461 2.17490 A58 0.76527 -0.00088 0.00000 -0.00147 -0.00174 0.76354 A59 1.36710 0.00185 0.00000 0.03118 0.03125 1.39835 A60 1.31006 0.00137 0.00000 0.04210 0.04237 1.35243 A61 2.05633 0.00177 0.00000 0.03234 0.03244 2.08877 A62 1.36923 0.00172 0.00000 0.03891 0.03894 1.40817 A63 1.98601 0.00123 0.00000 0.04053 0.04044 2.02645 A64 2.05076 -0.00120 0.00000 -0.00003 -0.00236 2.04840 A65 2.11073 -0.00065 0.00000 0.00120 -0.00087 2.10986 A66 2.12129 0.00167 0.00000 -0.00461 -0.00746 2.11383 A67 0.94933 -0.00223 0.00000 -0.00818 -0.00842 0.94092 A68 1.10013 -0.00251 0.00000 -0.01991 -0.02014 1.07998 A69 1.78283 -0.00244 0.00000 -0.02942 -0.02959 1.75324 A70 1.89260 0.00045 0.00000 0.00739 0.00723 1.89984 A71 0.83225 -0.00162 0.00000 -0.01715 -0.01727 0.81498 A72 0.83686 -0.00175 0.00000 -0.01670 -0.01695 0.81991 A73 2.10632 0.00004 0.00000 0.00443 0.00431 2.11064 A74 1.10144 -0.00263 0.00000 -0.02049 -0.02060 1.08084 A75 1.06271 -0.00280 0.00000 -0.03306 -0.03291 1.02980 A76 2.05711 -0.00314 0.00000 -0.04615 -0.04636 2.01074 A77 1.48793 0.00092 0.00000 0.00826 0.00861 1.49653 A78 1.81352 -0.00309 0.00000 -0.03015 -0.03029 1.78323 A79 1.82663 0.00082 0.00000 0.01305 0.01296 1.83959 A80 2.04025 -0.00323 0.00000 -0.04099 -0.04117 1.99908 A81 1.41133 0.00117 0.00000 0.01564 0.01589 1.42722 A82 2.15173 -0.00206 0.00000 -0.01376 -0.01492 2.13681 A83 2.06646 0.00112 0.00000 0.00588 0.00587 2.07233 A84 2.05922 0.00064 0.00000 0.00265 0.00263 2.06185 D1 3.08994 -0.00333 0.00000 -0.05858 -0.05846 3.03148 D2 -0.10717 -0.00651 0.00000 -0.11847 -0.11815 -0.22532 D3 -1.06618 -0.00452 0.00000 -0.07556 -0.07555 -1.14173 D4 -1.43574 -0.00390 0.00000 -0.07592 -0.07572 -1.51147 D5 0.04309 0.00284 0.00000 0.05317 0.05311 0.09620 D6 3.12916 -0.00035 0.00000 -0.00672 -0.00657 3.12259 D7 2.17016 0.00165 0.00000 0.03619 0.03603 2.20618 D8 1.80059 0.00226 0.00000 0.03583 0.03585 1.83644 D9 -1.79088 0.00112 0.00000 0.02004 0.02025 -1.77063 D10 1.29519 -0.00206 0.00000 -0.03985 -0.03943 1.25576 D11 0.33618 -0.00007 0.00000 0.00306 0.00317 0.33935 D12 -0.03338 0.00055 0.00000 0.00270 0.00299 -0.03039 D13 -2.53286 -0.00009 0.00000 -0.00520 -0.00507 -2.53793 D14 -2.98785 -0.00043 0.00000 -0.01074 -0.01037 -2.99821 D15 -2.00638 -0.00061 0.00000 -0.02406 -0.02394 -2.03032 D16 2.09007 -0.00021 0.00000 -0.01434 -0.01414 2.07593 D17 -2.11950 -0.00008 0.00000 0.00482 0.00472 -2.11478 D18 -2.57448 -0.00042 0.00000 -0.00071 -0.00058 -2.57506 D19 -1.59301 -0.00060 0.00000 -0.01404 -0.01415 -1.60717 D20 2.50344 -0.00020 0.00000 -0.00432 -0.00435 2.49908 D21 3.13840 0.00008 0.00000 0.00358 0.00349 -3.14130 D22 2.68341 -0.00027 0.00000 -0.00195 -0.00181 2.68160 D23 -2.61831 -0.00045 0.00000 -0.01527 -0.01538 -2.63369 D24 1.47814 -0.00005 0.00000 -0.00556 -0.00558 1.47257 D25 3.13542 0.00030 0.00000 -0.00044 -0.00062 3.13480 D26 0.10952 0.00602 0.00000 0.11203 0.11167 0.22119 D27 -1.41035 0.00239 0.00000 0.04071 0.04051 -1.36984 D28 -0.06168 -0.00288 0.00000 -0.06028 -0.06023 -0.12191 D29 -3.08757 0.00283 0.00000 0.05218 0.05205 -3.03552 D30 1.67575 -0.00080 0.00000 -0.01914 -0.01911 1.65664 D31 -2.24652 -0.00125 0.00000 -0.03388 -0.03379 -2.28031 D32 1.01077 0.00447 0.00000 0.07859 0.07849 1.08926 D33 -0.50910 0.00083 0.00000 0.00727 0.00733 -0.50177 D34 -1.90379 -0.00202 0.00000 -0.03414 -0.03423 -1.93802 D35 1.35351 0.00370 0.00000 0.07832 0.07805 1.43156 D36 -0.16636 0.00006 0.00000 0.00700 0.00689 -0.15947 D37 2.43563 0.00013 0.00000 0.00580 0.00567 2.44131 D38 1.38623 0.00064 0.00000 0.00830 0.00826 1.39448 D39 1.98649 0.00085 0.00000 0.00575 0.00579 1.99228 D40 -1.61833 -0.00058 0.00000 -0.01088 -0.01088 -1.62921 D41 -2.66774 -0.00006 0.00000 -0.00838 -0.00830 -2.67604 D42 -2.06747 0.00015 0.00000 -0.01093 -0.01077 -2.07824 D43 -2.12403 -0.00004 0.00000 0.00672 0.00661 -2.11742 D44 3.10975 0.00048 0.00000 0.00922 0.00919 3.11894 D45 -2.57318 0.00069 0.00000 0.00667 0.00672 -2.56645 D46 -2.58098 -0.00051 0.00000 0.00119 0.00126 -2.57972 D47 2.65280 0.00001 0.00000 0.00369 0.00384 2.65664 D48 -3.03013 0.00022 0.00000 0.00114 0.00138 -3.02875 D49 -1.02164 0.00011 0.00000 0.01996 0.01971 -1.00193 D50 2.64060 0.00029 0.00000 0.00626 0.00639 2.64699 D51 1.60914 0.00039 0.00000 0.00554 0.00568 1.61481 D52 2.16621 0.00083 0.00000 0.01403 0.01398 2.18019 D53 -1.42985 -0.00029 0.00000 -0.00362 -0.00350 -1.43335 D54 -2.46130 -0.00020 0.00000 -0.00433 -0.00421 -2.46552 D55 -1.90424 0.00024 0.00000 0.00416 0.00409 -1.90014 D56 3.01207 0.00071 0.00000 0.00602 0.00621 3.01828 D57 1.98061 0.00081 0.00000 0.00530 0.00549 1.98610 D58 2.53768 0.00125 0.00000 0.01379 0.01380 2.55148 D59 -2.81090 0.00076 0.00000 0.00623 0.00634 -2.80456 D60 2.44083 0.00085 0.00000 0.00551 0.00563 2.44645 D61 2.99790 0.00129 0.00000 0.01400 0.01393 3.01183 D62 2.39286 0.00068 0.00000 0.01259 0.01239 2.40525 D63 -2.38439 -0.00093 0.00000 -0.01138 -0.01124 -2.39563 D64 -3.05426 -0.00009 0.00000 -0.00558 -0.00561 -3.05987 D65 1.61160 0.00106 0.00000 0.02048 0.02015 1.63175 D66 3.11753 -0.00054 0.00000 -0.00350 -0.00348 3.11405 D67 2.44766 0.00030 0.00000 0.00230 0.00215 2.44981 D68 3.04482 0.00002 0.00000 0.00822 0.00814 3.05296 D69 -1.73243 -0.00159 0.00000 -0.01576 -0.01550 -1.74793 D70 -2.40230 -0.00075 0.00000 -0.00996 -0.00987 -2.41217 D71 -1.93172 -0.00103 0.00000 -0.02213 -0.02226 -1.95398 D72 -2.05669 -0.00037 0.00000 -0.01479 -0.01490 -2.07159 D73 2.54874 0.00093 0.00000 0.01113 0.01116 2.55990 D74 2.99584 0.00109 0.00000 0.01627 0.01602 3.01186 D75 2.15721 0.00051 0.00000 0.01231 0.01236 2.16957 D76 -1.94717 0.00068 0.00000 0.01053 0.01032 -1.93685 D77 3.01705 0.00048 0.00000 0.00234 0.00265 3.01969 D78 -2.81903 0.00064 0.00000 0.00749 0.00750 -2.81153 D79 2.62552 0.00006 0.00000 0.00353 0.00384 2.62937 D80 -1.47886 0.00023 0.00000 0.00174 0.00181 -1.47705 D81 1.98148 0.00049 0.00000 0.00267 0.00301 1.98448 D82 2.42858 0.00066 0.00000 0.00781 0.00786 2.43644 D83 1.58995 0.00008 0.00000 0.00385 0.00420 1.59415 D84 -2.51444 0.00024 0.00000 0.00207 0.00217 -2.51227 D85 2.04974 0.00049 0.00000 0.01566 0.01547 2.06521 D86 0.34327 0.00043 0.00000 0.00851 0.00849 0.35176 D87 -0.02956 0.00123 0.00000 0.00985 0.00994 -0.01962 D88 1.35156 -0.00193 0.00000 -0.04232 -0.04179 1.30977 D89 -1.67228 0.00101 0.00000 0.01062 0.01087 -1.66142 D90 -1.17156 -0.00340 0.00000 -0.05158 -0.05203 -1.22359 D91 -1.54439 -0.00260 0.00000 -0.05024 -0.05058 -1.59497 D92 -0.16327 -0.00577 0.00000 -0.10240 -0.10231 -0.26558 D93 3.09608 -0.00282 0.00000 -0.04947 -0.04966 3.04642 D94 2.18430 0.00127 0.00000 0.02799 0.02754 2.21184 D95 1.81147 0.00207 0.00000 0.02933 0.02899 1.84046 D96 -3.09060 -0.00109 0.00000 -0.02284 -0.02274 -3.11334 D97 0.16875 0.00185 0.00000 0.03009 0.02991 0.19866 D98 -0.53478 0.00083 0.00000 0.00847 0.00868 -0.52610 D99 -0.20906 0.00037 0.00000 0.01471 0.01430 -0.19475 D100 -1.48677 0.00287 0.00000 0.05037 0.05005 -1.43672 D101 1.53753 -0.00003 0.00000 -0.00215 -0.00209 1.53544 D102 -2.15519 -0.00230 0.00000 -0.05276 -0.05267 -2.20786 D103 -1.82946 -0.00277 0.00000 -0.04653 -0.04705 -1.87651 D104 -3.10718 -0.00027 0.00000 -0.01086 -0.01130 -3.11848 D105 -0.08288 -0.00317 0.00000 -0.06338 -0.06344 -0.14632 D106 1.01788 0.00452 0.00000 0.07961 0.07955 1.09744 D107 1.34361 0.00406 0.00000 0.08584 0.08517 1.42878 D108 0.06589 0.00656 0.00000 0.12150 0.12092 0.18681 D109 3.09019 0.00366 0.00000 0.06898 0.06878 -3.12421 Item Value Threshold Converged? Maximum Force 0.006562 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.086693 0.001800 NO RMS Displacement 0.012554 0.001200 NO Predicted change in Energy=-1.142177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988063 2.434808 1.708114 2 6 0 -1.168365 1.069182 1.664225 3 1 0 -0.057705 2.861409 2.015754 4 1 0 -1.825168 3.099991 1.618003 5 1 0 -2.150290 0.687781 1.448247 6 6 0 -0.121901 0.175339 1.753658 7 1 0 -0.297215 -0.882859 1.722328 8 1 0 0.851565 0.496500 2.060861 9 6 0 -0.171308 2.706314 -0.262887 10 1 0 -1.122814 2.442448 -0.675731 11 1 0 0.047085 3.754909 -0.195435 12 6 0 0.561351 0.405052 -0.276186 13 1 0 1.347690 -0.316335 -0.170518 14 1 0 -0.388545 0.050695 -0.619334 15 6 0 0.818460 1.754128 -0.159513 16 1 0 1.793881 2.057039 0.174226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378177 0.000000 3 H 1.068736 2.137573 0.000000 4 H 1.073001 2.134880 1.827307 0.000000 5 H 2.114334 1.075309 3.070120 2.439934 0.000000 6 C 2.420230 1.379145 2.699590 3.387197 2.114293 7 H 3.388863 2.138397 3.763377 4.267156 2.444569 8 H 2.695496 2.136680 2.534088 3.760211 3.069693 9 C 2.150732 2.718104 2.286737 2.535347 3.304364 10 H 2.387662 2.713546 2.924735 2.487344 2.940381 11 H 2.537261 3.485511 2.387191 2.687528 4.115510 12 C 3.233889 2.682943 3.416125 4.067692 3.225926 13 H 4.068635 3.408295 4.105237 4.993708 3.983028 14 H 3.385326 2.619175 3.866944 4.045710 2.790074 15 C 2.686054 2.782562 2.593362 3.458277 3.540546 16 H 3.199177 3.459893 2.732509 4.033578 4.365143 6 7 8 9 10 6 C 0.000000 7 H 1.073080 0.000000 8 H 1.070119 1.826727 0.000000 9 C 3.236469 4.103547 3.365910 0.000000 10 H 3.470380 4.182101 3.895359 1.070247 0.000000 11 H 4.079318 5.030432 4.044167 1.073217 1.822608 12 C 2.154034 2.527827 2.356772 2.415114 2.673394 13 H 2.470605 2.570900 2.426085 3.384124 3.737582 14 H 2.391177 2.522548 2.986647 2.688226 2.502561 15 C 2.652749 3.426333 2.552016 1.377312 2.123397 16 H 3.115384 3.925851 2.623477 2.115323 3.062364 11 12 13 14 15 11 H 0.000000 12 C 3.390063 0.000000 13 H 4.274016 1.072331 0.000000 14 H 3.753753 1.070338 1.830481 0.000000 15 C 2.144629 1.378305 2.137059 2.137751 0.000000 16 H 2.463880 2.109754 2.439434 3.068898 1.074514 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 0.951706 1.286486 -0.237934 2 6 0 1.366828 0.086005 0.296753 3 1 0 0.589545 1.350584 -1.241391 4 1 0 1.155849 2.210244 0.268355 5 1 0 1.818570 0.087596 1.272568 6 6 0 1.109114 -1.127676 -0.305412 7 1 0 1.452024 -2.044509 0.134283 8 1 0 0.750799 -1.177367 -1.312534 9 6 0 -1.140022 1.135027 0.238912 10 1 0 -0.893191 1.224335 1.276470 11 1 0 -1.474522 2.028719 -0.252229 12 6 0 -0.947483 -1.271072 0.318855 13 1 0 -1.097351 -2.227218 -0.142900 14 1 0 -0.622086 -1.262725 1.338497 15 6 0 -1.341025 -0.110897 -0.312684 16 1 0 -1.674343 -0.176897 -1.332059 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5505238 3.9649922 2.4525616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3129607965 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) = -231.602112749 A.U. after 13 cycles Convg = 0.7831D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008107381 -0.000658098 -0.023719900 2 6 -0.006966562 -0.002156623 0.032311566 3 1 -0.005106215 -0.000088434 0.017234211 4 1 0.000161933 0.000678843 0.004430035 5 1 0.000141315 -0.000004393 -0.001349195 6 6 0.001309600 0.005026772 -0.022761574 7 1 -0.000016045 -0.000105711 0.004227938 8 1 -0.003698892 -0.002684311 0.013491293 9 6 -0.007745120 -0.007646555 0.015008629 10 1 0.002913006 0.002725112 -0.010753396 11 1 0.000803308 -0.000505728 -0.001751315 12 6 -0.005424885 0.002682068 0.027652325 13 1 0.000908568 -0.000470565 -0.006936461 14 1 0.004759596 0.000180918 -0.013195763 15 6 0.008525823 0.002292245 -0.032610028 16 1 0.001327188 0.000734460 -0.001278366 ------------------------------------------------------------------- Cartesian Forces: Max 0.032610028 RMS 0.010712829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005052055 RMS 0.001401233 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02415 0.00239 0.00595 0.00672 0.00764 Eigenvalues --- 0.00824 0.00869 0.00983 0.01132 0.01222 Eigenvalues --- 0.01247 0.01260 0.01281 0.01311 0.01401 Eigenvalues --- 0.01494 0.01659 0.01854 0.02040 0.02107 Eigenvalues --- 0.03029 0.03386 0.03604 0.04386 0.05680 Eigenvalues --- 0.06045 0.06598 0.07697 0.19155 0.23566 Eigenvalues --- 0.24294 0.26493 0.26740 0.28661 0.29122 Eigenvalues --- 0.29459 0.31519 0.32196 0.32302 0.33703 Eigenvalues --- 0.39094 0.40338 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 -0.30537 0.29078 -0.21038 -0.20476 0.19726 R21 D3 D90 D104 D32 1 0.17881 -0.13081 -0.12415 0.12166 -0.12161 RFO step: Lambda0=1.193871281D-07 Lambda=-1.54116322D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.01209031 RMS(Int)= 0.00064439 Iteration 2 RMS(Cart)= 0.00034100 RMS(Int)= 0.00051426 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00051426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60438 -0.00109 0.00000 0.00290 0.00289 2.60727 R2 2.01962 -0.00108 0.00000 0.00081 0.00197 2.02159 R3 2.02768 0.00003 0.00000 0.00126 0.00148 2.02916 R4 4.06429 -0.00142 0.00000 -0.05505 -0.05520 4.00909 R5 4.51203 0.00113 0.00000 0.02022 0.01997 4.53200 R6 4.79473 -0.00061 0.00000 -0.02977 -0.02979 4.76494 R7 5.07591 0.00047 0.00000 0.00920 0.00862 5.08453 R8 2.03204 0.00014 0.00000 -0.00020 -0.00020 2.03184 R9 2.60621 -0.00180 0.00000 0.00101 0.00087 2.60708 R10 5.13647 -0.00025 0.00000 -0.00488 -0.00509 5.13138 R11 5.12786 0.00280 0.00000 0.06105 0.06123 5.18909 R12 5.07003 -0.00009 0.00000 0.00163 0.00141 5.07143 R13 4.94952 0.00313 0.00000 0.07770 0.07826 5.02778 R14 5.25828 0.00351 0.00000 0.06515 0.06520 5.32348 R15 4.32131 0.00307 0.00000 0.07015 0.06981 4.39112 R16 4.90074 0.00461 0.00000 0.10903 0.10956 5.01030 R17 4.79111 0.00016 0.00000 -0.01761 -0.01778 4.77333 R18 2.02783 -0.00005 0.00000 0.00129 0.00147 2.02930 R19 2.02223 -0.00064 0.00000 0.00056 0.00114 2.02337 R20 4.07054 -0.00172 0.00000 -0.06128 -0.06137 4.00917 R21 4.66877 0.00105 0.00000 0.00945 0.00885 4.67762 R22 4.51867 0.00102 0.00000 0.02114 0.02115 4.53982 R23 5.01297 0.00034 0.00000 0.01274 0.01238 5.02535 R24 4.77690 0.00016 0.00000 -0.01894 -0.01921 4.75769 R25 4.45365 0.00118 0.00000 0.02899 0.02873 4.48238 R26 4.82261 0.00383 0.00000 0.09614 0.09667 4.91928 R27 2.02247 -0.00067 0.00000 0.00062 0.00110 2.02357 R28 2.02809 0.00004 0.00000 0.00142 0.00151 2.02960 R29 2.60274 -0.00147 0.00000 0.00322 0.00312 2.60586 R30 2.02641 -0.00011 0.00000 0.00114 0.00150 2.02791 R31 2.02265 -0.00055 0.00000 0.00044 0.00103 2.02368 R32 2.60462 -0.00224 0.00000 0.00085 0.00109 2.60571 R33 2.03054 0.00101 0.00000 0.00110 0.00110 2.03164 A1 2.11599 0.00039 0.00000 -0.00799 -0.01079 2.10520 A2 2.10545 -0.00066 0.00000 -0.00557 -0.00668 2.09876 A3 2.14722 0.00086 0.00000 0.02260 0.02272 2.16994 A4 2.04414 -0.00055 0.00000 -0.00682 -0.00884 2.03530 A5 1.91266 0.00214 0.00000 0.06123 0.06141 1.97407 A6 1.21656 0.00214 0.00000 0.05950 0.05991 1.27647 A7 1.44057 0.00069 0.00000 0.02043 0.02039 1.46096 A8 1.50349 0.00080 0.00000 0.01330 0.01343 1.51692 A9 2.24388 0.00041 0.00000 0.01713 0.01692 2.26081 A10 0.75587 -0.00034 0.00000 -0.00002 -0.00021 0.75566 A11 0.85605 -0.00029 0.00000 -0.00166 -0.00193 0.85412 A12 0.84439 -0.00057 0.00000 -0.00098 -0.00115 0.84324 A13 2.06840 0.00042 0.00000 0.00292 0.00271 2.07111 A14 2.14228 -0.00110 0.00000 -0.01137 -0.01249 2.12979 A15 1.75582 -0.00159 0.00000 -0.02252 -0.02281 1.73301 A16 1.95425 -0.00183 0.00000 -0.03227 -0.03262 1.92164 A17 2.06693 0.00043 0.00000 0.00243 0.00213 2.06906 A18 1.98908 -0.00027 0.00000 -0.01043 -0.01039 1.97869 A19 1.59243 -0.00004 0.00000 -0.00836 -0.00820 1.58423 A20 1.93441 0.00010 0.00000 -0.00398 -0.00393 1.93048 A21 1.52962 0.00031 0.00000 -0.00124 -0.00100 1.52863 A22 2.22394 -0.00055 0.00000 -0.01495 -0.01499 2.20895 A23 1.72946 -0.00143 0.00000 -0.02008 -0.02041 1.70905 A24 1.95107 -0.00157 0.00000 -0.02951 -0.02977 1.92130 A25 0.92708 -0.00099 0.00000 -0.00208 -0.00236 0.92472 A26 1.05509 -0.00130 0.00000 -0.01267 -0.01301 1.04208 A27 1.03652 -0.00090 0.00000 -0.00669 -0.00688 1.02964 A28 0.97637 -0.00115 0.00000 -0.01693 -0.01703 0.95934 A29 0.79296 -0.00065 0.00000 -0.00943 -0.00964 0.78331 A30 0.81165 -0.00100 0.00000 -0.01382 -0.01414 0.79750 A31 2.10978 -0.00053 0.00000 -0.00396 -0.00499 2.10479 A32 2.11105 0.00046 0.00000 -0.00804 -0.01031 2.10074 A33 2.12919 0.00100 0.00000 0.02390 0.02395 2.15314 A34 2.04087 -0.00077 0.00000 -0.00843 -0.01003 2.03085 A35 1.44868 0.00091 0.00000 0.01762 0.01777 1.46646 A36 1.47204 0.00096 0.00000 0.02224 0.02235 1.49439 A37 2.24434 0.00037 0.00000 0.01806 0.01784 2.26218 A38 1.31005 0.00151 0.00000 0.04455 0.04485 1.35490 A39 1.98447 0.00136 0.00000 0.04328 0.04322 2.02769 A40 0.77138 -0.00051 0.00000 -0.00395 -0.00427 0.76712 A41 0.85779 -0.00069 0.00000 -0.00213 -0.00240 0.85539 A42 0.86956 -0.00060 0.00000 -0.00525 -0.00572 0.86383 A43 0.86662 -0.00049 0.00000 -0.00479 -0.00536 0.86126 A44 0.83424 -0.00036 0.00000 0.00123 0.00102 0.83526 A45 2.23772 0.00011 0.00000 0.01107 0.01103 2.24875 A46 0.77078 -0.00056 0.00000 -0.00354 -0.00393 0.76685 A47 2.03227 0.00090 0.00000 0.03382 0.03339 2.06566 A48 1.43134 0.00047 0.00000 0.01537 0.01579 1.44713 A49 1.31244 0.00117 0.00000 0.03713 0.03713 1.34957 A50 1.50515 0.00043 0.00000 0.00744 0.00764 1.51280 A51 2.11816 0.00121 0.00000 0.02766 0.02766 2.14582 A52 2.03315 -0.00082 0.00000 -0.00834 -0.00930 2.02384 A53 2.09140 0.00108 0.00000 0.00022 -0.00139 2.09001 A54 2.12295 -0.00112 0.00000 -0.01324 -0.01391 2.10904 A55 0.84377 -0.00051 0.00000 0.00075 0.00053 0.84430 A56 0.86663 -0.00046 0.00000 -0.00397 -0.00445 0.86218 A57 2.17490 0.00102 0.00000 0.03468 0.03442 2.20931 A58 0.76354 -0.00043 0.00000 -0.00169 -0.00197 0.76157 A59 1.39835 0.00131 0.00000 0.03059 0.03065 1.42900 A60 1.35243 0.00137 0.00000 0.04006 0.04038 1.39281 A61 2.08877 0.00139 0.00000 0.03153 0.03163 2.12040 A62 1.40817 0.00144 0.00000 0.03649 0.03660 1.44477 A63 2.02645 0.00127 0.00000 0.03959 0.03958 2.06603 A64 2.04840 -0.00078 0.00000 -0.00672 -0.00902 2.03939 A65 2.10986 -0.00034 0.00000 -0.00143 -0.00332 2.10653 A66 2.11383 0.00039 0.00000 -0.00922 -0.01185 2.10198 A67 0.94092 -0.00095 0.00000 -0.00460 -0.00485 0.93606 A68 1.07998 -0.00129 0.00000 -0.01590 -0.01619 1.06379 A69 1.75324 -0.00151 0.00000 -0.02515 -0.02533 1.72791 A70 1.89984 0.00030 0.00000 0.00581 0.00565 1.90548 A71 0.81498 -0.00098 0.00000 -0.01532 -0.01559 0.79939 A72 0.81991 -0.00099 0.00000 -0.01498 -0.01525 0.80466 A73 2.11064 0.00013 0.00000 0.00442 0.00428 2.11492 A74 1.08084 -0.00137 0.00000 -0.01751 -0.01774 1.06311 A75 1.02980 -0.00162 0.00000 -0.02925 -0.02919 1.00061 A76 2.01074 -0.00216 0.00000 -0.04282 -0.04315 1.96760 A77 1.49653 0.00060 0.00000 0.00669 0.00714 1.50367 A78 1.78323 -0.00180 0.00000 -0.02915 -0.02926 1.75397 A79 1.83959 0.00057 0.00000 0.01297 0.01286 1.85245 A80 1.99908 -0.00207 0.00000 -0.04019 -0.04038 1.95871 A81 1.42722 0.00082 0.00000 0.01595 0.01616 1.44338 A82 2.13681 -0.00114 0.00000 -0.01164 -0.01282 2.12399 A83 2.07233 0.00053 0.00000 0.00206 0.00204 2.07437 A84 2.06185 0.00029 0.00000 0.00191 0.00191 2.06376 D1 3.03148 -0.00257 0.00000 -0.06063 -0.06029 2.97119 D2 -0.22532 -0.00505 0.00000 -0.12232 -0.12176 -0.34707 D3 -1.14173 -0.00341 0.00000 -0.08084 -0.08055 -1.22228 D4 -1.51147 -0.00311 0.00000 -0.08072 -0.08025 -1.59172 D5 0.09620 0.00223 0.00000 0.05811 0.05799 0.15419 D6 3.12259 -0.00025 0.00000 -0.00358 -0.00347 3.11912 D7 2.20618 0.00140 0.00000 0.03790 0.03774 2.24392 D8 1.83644 0.00169 0.00000 0.03803 0.03803 1.87447 D9 -1.77063 0.00094 0.00000 0.02519 0.02539 -1.74524 D10 1.25576 -0.00154 0.00000 -0.03649 -0.03608 1.21968 D11 0.33935 0.00011 0.00000 0.00499 0.00513 0.34448 D12 -0.03039 0.00040 0.00000 0.00511 0.00543 -0.02496 D13 -2.53793 -0.00012 0.00000 -0.00571 -0.00556 -2.54349 D14 -2.99821 -0.00029 0.00000 -0.00971 -0.00929 -3.00750 D15 -2.03032 -0.00074 0.00000 -0.02561 -0.02547 -2.05579 D16 2.07593 -0.00038 0.00000 -0.01683 -0.01661 2.05933 D17 -2.11478 0.00003 0.00000 0.00486 0.00468 -2.11009 D18 -2.57506 -0.00013 0.00000 0.00086 0.00096 -2.57411 D19 -1.60717 -0.00058 0.00000 -0.01504 -0.01523 -1.62240 D20 2.49908 -0.00023 0.00000 -0.00626 -0.00636 2.49272 D21 -3.14130 0.00010 0.00000 0.00357 0.00344 -3.13786 D22 2.68160 -0.00006 0.00000 -0.00043 -0.00029 2.68132 D23 -2.63369 -0.00051 0.00000 -0.01633 -0.01647 -2.65016 D24 1.47257 -0.00016 0.00000 -0.00755 -0.00761 1.46496 D25 3.13480 0.00013 0.00000 0.00274 0.00259 3.13739 D26 0.22119 0.00463 0.00000 0.11073 0.11025 0.33144 D27 -1.36984 0.00173 0.00000 0.04202 0.04185 -1.32799 D28 -0.12191 -0.00235 0.00000 -0.05886 -0.05876 -0.18067 D29 -3.03552 0.00215 0.00000 0.04913 0.04889 -2.98662 D30 1.65664 -0.00075 0.00000 -0.01958 -0.01950 1.63714 D31 -2.28031 -0.00116 0.00000 -0.03182 -0.03168 -2.31200 D32 1.08926 0.00334 0.00000 0.07617 0.07597 1.16524 D33 -0.50177 0.00044 0.00000 0.00746 0.00758 -0.49419 D34 -1.93802 -0.00149 0.00000 -0.03021 -0.03033 -1.96835 D35 1.43156 0.00301 0.00000 0.07777 0.07732 1.50888 D36 -0.15947 0.00010 0.00000 0.00906 0.00893 -0.15054 D37 2.44131 0.00007 0.00000 0.00528 0.00506 2.44636 D38 1.39448 0.00043 0.00000 0.00822 0.00818 1.40266 D39 1.99228 0.00044 0.00000 0.00360 0.00368 1.99595 D40 -1.62921 -0.00051 0.00000 -0.01086 -0.01100 -1.64021 D41 -2.67604 -0.00015 0.00000 -0.00792 -0.00788 -2.68392 D42 -2.07824 -0.00015 0.00000 -0.01254 -0.01238 -2.09062 D43 -2.11742 0.00006 0.00000 0.00664 0.00640 -2.11102 D44 3.11894 0.00042 0.00000 0.00958 0.00952 3.12846 D45 -2.56645 0.00042 0.00000 0.00496 0.00502 -2.56143 D46 -2.57972 -0.00016 0.00000 0.00313 0.00310 -2.57663 D47 2.65664 0.00020 0.00000 0.00607 0.00622 2.66285 D48 -3.02875 0.00020 0.00000 0.00145 0.00172 -3.02704 D49 -1.00193 0.00045 0.00000 0.02424 0.02409 -0.97784 D50 2.64699 0.00019 0.00000 0.00807 0.00818 2.65516 D51 1.61481 0.00032 0.00000 0.00871 0.00887 1.62368 D52 2.18019 0.00062 0.00000 0.01273 0.01265 2.19284 D53 -1.43335 -0.00023 0.00000 -0.00421 -0.00410 -1.43745 D54 -2.46552 -0.00010 0.00000 -0.00357 -0.00341 -2.46893 D55 -1.90014 0.00020 0.00000 0.00045 0.00037 -1.89977 D56 3.01828 0.00038 0.00000 0.00670 0.00684 3.02512 D57 1.98610 0.00051 0.00000 0.00734 0.00754 1.99364 D58 2.55148 0.00081 0.00000 0.01136 0.01132 2.56280 D59 -2.80456 0.00035 0.00000 0.00708 0.00713 -2.79743 D60 2.44645 0.00048 0.00000 0.00772 0.00782 2.45427 D61 3.01183 0.00078 0.00000 0.01174 0.01160 3.02343 D62 2.40525 0.00041 0.00000 0.01102 0.01082 2.41607 D63 -2.39563 -0.00051 0.00000 -0.01028 -0.01011 -2.40575 D64 -3.05987 -0.00019 0.00000 -0.00861 -0.00863 -3.06850 D65 1.63175 0.00068 0.00000 0.01923 0.01889 1.65063 D66 3.11405 -0.00025 0.00000 -0.00208 -0.00205 3.11200 D67 2.44981 0.00007 0.00000 -0.00041 -0.00057 2.44924 D68 3.05296 0.00020 0.00000 0.01123 0.01114 3.06410 D69 -1.74793 -0.00073 0.00000 -0.01008 -0.00979 -1.75772 D70 -2.41217 -0.00040 0.00000 -0.00841 -0.00831 -2.42048 D71 -1.95398 -0.00084 0.00000 -0.02103 -0.02111 -1.97509 D72 -2.07159 -0.00034 0.00000 -0.00947 -0.00955 -2.08114 D73 2.55990 0.00060 0.00000 0.00941 0.00943 2.56932 D74 3.01186 0.00066 0.00000 0.01429 0.01393 3.02579 D75 2.16957 0.00047 0.00000 0.01310 0.01313 2.18270 D76 -1.93685 0.00046 0.00000 0.00718 0.00699 -1.92986 D77 3.01969 0.00025 0.00000 0.00421 0.00449 3.02418 D78 -2.81153 0.00031 0.00000 0.00910 0.00899 -2.80254 D79 2.62937 0.00012 0.00000 0.00790 0.00819 2.63756 D80 -1.47705 0.00011 0.00000 0.00199 0.00205 -1.47501 D81 1.98448 0.00034 0.00000 0.00611 0.00646 1.99095 D82 2.43644 0.00040 0.00000 0.01099 0.01097 2.44741 D83 1.59415 0.00021 0.00000 0.00979 0.01017 1.60432 D84 -2.51227 0.00020 0.00000 0.00388 0.00402 -2.50824 D85 2.06521 0.00043 0.00000 0.01065 0.01046 2.07566 D86 0.35176 0.00037 0.00000 0.00766 0.00767 0.35943 D87 -0.01962 0.00075 0.00000 0.00861 0.00876 -0.01086 D88 1.30977 -0.00156 0.00000 -0.04174 -0.04130 1.26847 D89 -1.66142 0.00067 0.00000 0.01115 0.01131 -1.65011 D90 -1.22359 -0.00251 0.00000 -0.05687 -0.05705 -1.28064 D91 -1.59497 -0.00214 0.00000 -0.05592 -0.05596 -1.65093 D92 -0.26558 -0.00444 0.00000 -0.10627 -0.10602 -0.37160 D93 3.04642 -0.00221 0.00000 -0.05338 -0.05341 2.99301 D94 2.21184 0.00107 0.00000 0.03026 0.02988 2.24172 D95 1.84046 0.00144 0.00000 0.03121 0.03097 1.87143 D96 -3.11334 -0.00086 0.00000 -0.01913 -0.01909 -3.13243 D97 0.19866 0.00137 0.00000 0.03376 0.03352 0.23218 D98 -0.52610 0.00047 0.00000 0.00984 0.01012 -0.51598 D99 -0.19475 0.00034 0.00000 0.01713 0.01670 -0.17805 D100 -1.43672 0.00211 0.00000 0.05281 0.05262 -1.38410 D101 1.53544 -0.00008 0.00000 0.00025 0.00034 1.53578 D102 -2.20786 -0.00198 0.00000 -0.05090 -0.05067 -2.25853 D103 -1.87651 -0.00212 0.00000 -0.04361 -0.04409 -1.92061 D104 -3.11848 -0.00034 0.00000 -0.00793 -0.00818 -3.12666 D105 -0.14632 -0.00254 0.00000 -0.06049 -0.06046 -0.20678 D106 1.09744 0.00340 0.00000 0.07693 0.07675 1.17418 D107 1.42878 0.00326 0.00000 0.08422 0.08332 1.51210 D108 0.18681 0.00504 0.00000 0.11991 0.11924 0.30606 D109 -3.12421 0.00284 0.00000 0.06734 0.06696 -3.05725 Item Value Threshold Converged? Maximum Force 0.005052 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.088826 0.001800 NO RMS Displacement 0.012181 0.001200 NO Predicted change in Energy=-8.523682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979735 2.435520 1.694648 2 6 0 -1.174897 1.069764 1.680126 3 1 0 -0.065418 2.851386 2.062758 4 1 0 -1.818414 3.102569 1.626229 5 1 0 -2.155966 0.691296 1.455790 6 6 0 -0.122549 0.179632 1.739655 7 1 0 -0.301147 -0.879232 1.730691 8 1 0 0.835329 0.497160 2.097547 9 6 0 -0.180008 2.696703 -0.252933 10 1 0 -1.118433 2.438737 -0.699568 11 1 0 0.043336 3.745964 -0.201138 12 6 0 0.559768 0.404630 -0.256549 13 1 0 1.353157 -0.314429 -0.185249 14 1 0 -0.374950 0.056435 -0.646238 15 6 0 0.825334 1.755596 -0.181210 16 1 0 1.803253 2.064672 0.141252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379706 0.000000 3 H 1.069778 2.133431 0.000000 4 H 1.073787 2.132913 1.823910 0.000000 5 H 2.117284 1.075203 3.066724 2.440744 0.000000 6 C 2.413674 1.379607 2.691826 3.381181 2.115931 7 H 3.383691 2.136488 3.752779 4.262365 2.445911 8 H 2.685893 2.131461 2.520900 3.748687 3.065516 9 C 2.121521 2.715410 2.323679 2.525935 3.293297 10 H 2.398232 2.745946 2.984890 2.517931 2.962363 11 H 2.521495 3.490743 2.436662 2.686883 4.112583 12 C 3.209634 2.683687 3.428799 4.059492 3.223274 13 H 4.066769 3.433172 4.133797 5.001619 4.002304 14 H 3.391984 2.660586 3.904641 4.065295 2.827293 15 C 2.690616 2.817066 2.651337 3.474273 3.563798 16 H 3.208674 3.496763 2.793391 4.049550 4.391992 6 7 8 9 10 6 C 0.000000 7 H 1.073858 0.000000 8 H 1.070720 1.822256 0.000000 9 C 3.210819 4.091058 3.375449 0.000000 10 H 3.470612 4.193213 3.925654 1.070827 0.000000 11 H 4.063609 5.024248 4.057823 1.074017 1.818511 12 C 2.121559 2.517659 2.371975 2.408502 2.673988 13 H 2.475290 2.593560 2.477494 3.379659 3.735399 14 H 2.402368 2.555526 3.031068 2.676510 2.496191 15 C 2.659298 3.444800 2.603170 1.378963 2.124525 16 H 3.133206 3.952391 2.687203 2.118530 3.063193 11 12 13 14 15 11 H 0.000000 12 C 3.381461 0.000000 13 H 4.266459 1.073125 0.000000 14 H 3.739746 1.070885 1.826583 0.000000 15 C 2.138570 1.378880 2.136262 2.131685 0.000000 16 H 2.457901 2.111928 2.443218 3.065571 1.075098 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 -0.980634 1.250044 0.237176 2 6 0 -1.385143 0.042014 -0.292563 3 1 0 -0.681556 1.322926 1.261708 4 1 0 -1.234352 2.169283 -0.256429 5 1 0 -1.828102 0.030858 -1.272219 6 6 0 -1.057626 -1.161668 0.296671 7 1 0 -1.388049 -2.088531 -0.133348 8 1 0 -0.748701 -1.196376 1.321269 9 6 0 1.084914 1.168741 -0.240055 10 1 0 0.871585 1.250320 -1.286242 11 1 0 1.403213 2.071702 0.246626 12 6 0 0.974505 -1.236263 -0.308220 13 1 0 1.189297 -2.188020 0.138568 14 1 0 0.696934 -1.239119 -1.342503 15 6 0 1.365302 -0.065683 0.306864 16 1 0 1.711825 -0.116159 1.323333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5749291 3.9633190 2.4558671 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3800675701 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) = -231.610546089 A.U. after 13 cycles Convg = 0.4906D-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 0.006215085 0.000076413 -0.017198643 2 6 -0.005304868 -0.000997577 0.022629790 3 1 -0.004154267 0.000204046 0.012008086 4 1 0.000574216 0.000702540 0.003027127 5 1 0.000121915 0.000075457 -0.001326702 6 6 0.001962135 0.002627291 -0.016578782 7 1 0.000167180 0.000106488 0.002765624 8 1 -0.002650534 -0.002423985 0.009610114 9 6 -0.005623650 -0.004171252 0.011549513 10 1 0.002013768 0.001965554 -0.007514814 11 1 0.000139185 -0.000375428 -0.001224896 12 6 -0.003870212 0.000670240 0.020107023 13 1 0.000319325 -0.000344463 -0.004790294 14 1 0.003764630 -0.000453060 -0.009194749 15 6 0.005725600 0.001657125 -0.022830798 16 1 0.000600491 0.000680612 -0.001037600 ------------------------------------------------------------------- Cartesian Forces: Max 0.022830798 RMS 0.007632762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003593945 RMS 0.000970536 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02407 0.00240 0.00599 0.00706 0.00762 Eigenvalues --- 0.00830 0.00862 0.00982 0.01129 0.01227 Eigenvalues --- 0.01250 0.01267 0.01277 0.01328 0.01406 Eigenvalues --- 0.01487 0.01655 0.01848 0.02034 0.02097 Eigenvalues --- 0.03019 0.03377 0.03592 0.04387 0.05623 Eigenvalues --- 0.05977 0.06536 0.07599 0.19073 0.23494 Eigenvalues --- 0.24217 0.26464 0.26653 0.28593 0.29003 Eigenvalues --- 0.29337 0.31464 0.32150 0.32220 0.33683 Eigenvalues --- 0.39094 0.40337 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 -0.30664 0.29350 -0.21054 -0.20449 0.19834 R21 D3 D90 R22 D104 1 0.17997 -0.12783 -0.12193 0.12136 0.12055 RFO step: Lambda0=1.252157149D-06 Lambda=-9.83273290D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.706 Iteration 1 RMS(Cart)= 0.01183574 RMS(Int)= 0.00065173 Iteration 2 RMS(Cart)= 0.00034110 RMS(Int)= 0.00051337 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00051337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60727 -0.00008 0.00000 0.00554 0.00551 2.61278 R2 2.02159 -0.00069 0.00000 0.00246 0.00370 2.02529 R3 2.02916 0.00006 0.00000 0.00151 0.00172 2.03089 R4 4.00909 -0.00130 0.00000 -0.06504 -0.06523 3.94387 R5 4.53200 0.00067 0.00000 0.01159 0.01143 4.54343 R6 4.76494 -0.00067 0.00000 -0.03868 -0.03873 4.72621 R7 5.08453 0.00039 0.00000 0.00166 0.00105 5.08558 R8 2.03184 0.00014 0.00000 0.00000 0.00000 2.03184 R9 2.60708 -0.00027 0.00000 0.00484 0.00474 2.61182 R10 5.13138 -0.00003 0.00000 -0.01274 -0.01296 5.11842 R11 5.18909 0.00200 0.00000 0.05379 0.05407 5.24315 R12 5.07143 0.00011 0.00000 -0.00388 -0.00414 5.06729 R13 5.02778 0.00244 0.00000 0.07671 0.07721 5.10499 R14 5.32348 0.00233 0.00000 0.05638 0.05648 5.37996 R15 4.39112 0.00202 0.00000 0.06291 0.06253 4.45364 R16 5.01030 0.00343 0.00000 0.10922 0.10975 5.12005 R17 4.77333 -0.00024 0.00000 -0.03175 -0.03190 4.74143 R18 2.02930 0.00002 0.00000 0.00134 0.00152 2.03082 R19 2.02337 -0.00032 0.00000 0.00211 0.00279 2.02616 R20 4.00917 -0.00155 0.00000 -0.06832 -0.06848 3.94068 R21 4.67762 0.00040 0.00000 -0.00006 -0.00056 4.67706 R22 4.53982 0.00062 0.00000 0.01225 0.01225 4.55207 R23 5.02535 0.00043 0.00000 0.00899 0.00852 5.03386 R24 4.75769 -0.00027 0.00000 -0.02981 -0.03004 4.72765 R25 4.48238 0.00080 0.00000 0.02482 0.02456 4.50694 R26 4.91928 0.00301 0.00000 0.10164 0.10210 5.02138 R27 2.02357 -0.00029 0.00000 0.00195 0.00242 2.02599 R28 2.02960 0.00005 0.00000 0.00143 0.00153 2.03113 R29 2.60586 -0.00033 0.00000 0.00590 0.00580 2.61166 R30 2.02791 -0.00001 0.00000 0.00158 0.00194 2.02986 R31 2.02368 -0.00024 0.00000 0.00187 0.00247 2.02615 R32 2.60571 -0.00056 0.00000 0.00494 0.00514 2.61084 R33 2.03164 0.00043 0.00000 0.00050 0.00050 2.03214 A1 2.10520 -0.00005 0.00000 -0.01123 -0.01399 2.09121 A2 2.09876 -0.00039 0.00000 -0.00663 -0.00763 2.09114 A3 2.16994 0.00063 0.00000 0.02332 0.02345 2.19339 A4 2.03530 -0.00049 0.00000 -0.01378 -0.01574 2.01956 A5 1.97407 0.00168 0.00000 0.06365 0.06386 2.03793 A6 1.27647 0.00167 0.00000 0.06061 0.06101 1.33747 A7 1.46096 0.00051 0.00000 0.01724 0.01720 1.47816 A8 1.51692 0.00045 0.00000 0.00988 0.00999 1.52691 A9 2.26081 0.00037 0.00000 0.01513 0.01493 2.27573 A10 0.75566 -0.00015 0.00000 0.00082 0.00061 0.75626 A11 0.85412 -0.00013 0.00000 -0.00059 -0.00086 0.85326 A12 0.84324 -0.00020 0.00000 0.00119 0.00102 0.84426 A13 2.07111 0.00021 0.00000 0.00124 0.00091 2.07203 A14 2.12979 -0.00065 0.00000 -0.01169 -0.01283 2.11696 A15 1.73301 -0.00090 0.00000 -0.02117 -0.02149 1.71152 A16 1.92164 -0.00109 0.00000 -0.02864 -0.02903 1.89261 A17 2.06906 0.00017 0.00000 0.00063 0.00025 2.06931 A18 1.97869 -0.00027 0.00000 -0.01462 -0.01458 1.96411 A19 1.58423 -0.00012 0.00000 -0.01297 -0.01280 1.57143 A20 1.93048 -0.00004 0.00000 -0.00730 -0.00725 1.92323 A21 1.52863 0.00011 0.00000 -0.00479 -0.00455 1.52408 A22 2.20895 -0.00043 0.00000 -0.01931 -0.01937 2.18958 A23 1.70905 -0.00082 0.00000 -0.01775 -0.01811 1.69095 A24 1.92130 -0.00100 0.00000 -0.02701 -0.02732 1.89398 A25 0.92472 -0.00035 0.00000 0.00081 0.00050 0.92522 A26 1.04208 -0.00059 0.00000 -0.00790 -0.00827 1.03382 A27 1.02964 -0.00037 0.00000 -0.00341 -0.00367 1.02598 A28 0.95934 -0.00054 0.00000 -0.01131 -0.01147 0.94787 A29 0.78331 -0.00038 0.00000 -0.00831 -0.00856 0.77475 A30 0.79750 -0.00056 0.00000 -0.01193 -0.01227 0.78524 A31 2.10479 -0.00029 0.00000 -0.00568 -0.00656 2.09823 A32 2.10074 -0.00005 0.00000 -0.01050 -0.01271 2.08803 A33 2.15314 0.00069 0.00000 0.02407 0.02409 2.17723 A34 2.03085 -0.00055 0.00000 -0.01341 -0.01503 2.01581 A35 1.46646 0.00057 0.00000 0.01694 0.01705 1.48351 A36 1.49439 0.00065 0.00000 0.01677 0.01690 1.51130 A37 2.26218 0.00041 0.00000 0.01659 0.01638 2.27856 A38 1.35490 0.00123 0.00000 0.04346 0.04381 1.39871 A39 2.02769 0.00113 0.00000 0.04532 0.04530 2.07299 A40 0.76712 -0.00029 0.00000 -0.00380 -0.00415 0.76296 A41 0.85539 -0.00025 0.00000 -0.00100 -0.00127 0.85412 A42 0.86383 -0.00028 0.00000 -0.00347 -0.00392 0.85992 A43 0.86126 -0.00028 0.00000 -0.00348 -0.00406 0.85719 A44 0.83526 -0.00008 0.00000 0.00339 0.00321 0.83847 A45 2.24875 0.00022 0.00000 0.01252 0.01247 2.26122 A46 0.76685 -0.00036 0.00000 -0.00328 -0.00372 0.76314 A47 2.06566 0.00071 0.00000 0.03360 0.03319 2.09885 A48 1.44713 0.00042 0.00000 0.01539 0.01579 1.46292 A49 1.34957 0.00095 0.00000 0.03665 0.03668 1.38625 A50 1.51280 0.00025 0.00000 0.00655 0.00672 1.51951 A51 2.14582 0.00085 0.00000 0.02920 0.02923 2.17505 A52 2.02384 -0.00050 0.00000 -0.01141 -0.01241 2.01143 A53 2.09001 0.00032 0.00000 -0.00451 -0.00611 2.08389 A54 2.10904 -0.00062 0.00000 -0.01213 -0.01285 2.09619 A55 0.84430 -0.00011 0.00000 0.00250 0.00232 0.84662 A56 0.86218 -0.00020 0.00000 -0.00256 -0.00301 0.85917 A57 2.20931 0.00090 0.00000 0.03467 0.03449 2.24381 A58 0.76157 -0.00023 0.00000 -0.00135 -0.00166 0.75991 A59 1.42900 0.00088 0.00000 0.03067 0.03070 1.45970 A60 1.39281 0.00107 0.00000 0.03576 0.03606 1.42887 A61 2.12040 0.00100 0.00000 0.03324 0.03333 2.15373 A62 1.44477 0.00104 0.00000 0.03287 0.03309 1.47786 A63 2.06603 0.00101 0.00000 0.03831 0.03828 2.10431 A64 2.03939 -0.00062 0.00000 -0.01416 -0.01644 2.02295 A65 2.10653 -0.00021 0.00000 -0.00517 -0.00697 2.09956 A66 2.10198 -0.00009 0.00000 -0.01102 -0.01347 2.08851 A67 0.93606 -0.00033 0.00000 -0.00231 -0.00257 0.93349 A68 1.06379 -0.00063 0.00000 -0.01301 -0.01333 1.05046 A69 1.72791 -0.00089 0.00000 -0.02327 -0.02347 1.70444 A70 1.90548 0.00016 0.00000 0.00457 0.00438 1.90986 A71 0.79939 -0.00060 0.00000 -0.01400 -0.01432 0.78507 A72 0.80466 -0.00055 0.00000 -0.01356 -0.01386 0.79080 A73 2.11492 0.00012 0.00000 0.00479 0.00462 2.11954 A74 1.06311 -0.00069 0.00000 -0.01450 -0.01477 1.04833 A75 1.00061 -0.00088 0.00000 -0.02466 -0.02464 0.97596 A76 1.96760 -0.00142 0.00000 -0.04128 -0.04164 1.92596 A77 1.50367 0.00040 0.00000 0.00647 0.00693 1.51060 A78 1.75397 -0.00102 0.00000 -0.02790 -0.02799 1.72598 A79 1.85245 0.00038 0.00000 0.01350 0.01335 1.86580 A80 1.95871 -0.00129 0.00000 -0.03856 -0.03876 1.91995 A81 1.44338 0.00057 0.00000 0.01698 0.01717 1.46054 A82 2.12399 -0.00061 0.00000 -0.01047 -0.01173 2.11225 A83 2.07437 0.00019 0.00000 -0.00085 -0.00088 2.07349 A84 2.06376 0.00012 0.00000 0.00105 0.00108 2.06484 D1 2.97119 -0.00179 0.00000 -0.05617 -0.05575 2.91543 D2 -0.34707 -0.00359 0.00000 -0.12106 -0.12037 -0.46745 D3 -1.22228 -0.00239 0.00000 -0.07994 -0.07955 -1.30183 D4 -1.59172 -0.00223 0.00000 -0.07890 -0.07835 -1.67007 D5 0.15419 0.00163 0.00000 0.05986 0.05969 0.21388 D6 3.11912 -0.00017 0.00000 -0.00502 -0.00493 3.11418 D7 2.24392 0.00103 0.00000 0.03609 0.03589 2.27981 D8 1.87447 0.00119 0.00000 0.03713 0.03709 1.91156 D9 -1.74524 0.00079 0.00000 0.03154 0.03174 -1.71350 D10 1.21968 -0.00101 0.00000 -0.03334 -0.03288 1.18680 D11 0.34448 0.00019 0.00000 0.00777 0.00794 0.35242 D12 -0.02496 0.00035 0.00000 0.00881 0.00914 -0.01582 D13 -2.54349 -0.00011 0.00000 -0.00489 -0.00477 -2.54825 D14 -3.00750 -0.00014 0.00000 -0.00725 -0.00680 -3.01430 D15 -2.05579 -0.00065 0.00000 -0.02735 -0.02717 -2.08297 D16 2.05933 -0.00039 0.00000 -0.01821 -0.01798 2.04135 D17 -2.11009 0.00003 0.00000 0.00463 0.00438 -2.10571 D18 -2.57411 0.00000 0.00000 0.00227 0.00234 -2.57176 D19 -1.62240 -0.00051 0.00000 -0.01783 -0.01803 -1.64043 D20 2.49272 -0.00024 0.00000 -0.00869 -0.00884 2.48388 D21 -3.13786 0.00009 0.00000 0.00374 0.00357 -3.13429 D22 2.68132 0.00006 0.00000 0.00138 0.00153 2.68285 D23 -2.65016 -0.00045 0.00000 -0.01872 -0.01884 -2.66901 D24 1.46496 -0.00019 0.00000 -0.00958 -0.00965 1.45531 D25 3.13739 0.00007 0.00000 0.00523 0.00511 -3.14068 D26 0.33144 0.00326 0.00000 0.11059 0.11003 0.44147 D27 -1.32799 0.00118 0.00000 0.04338 0.04319 -1.28479 D28 -0.18067 -0.00172 0.00000 -0.05951 -0.05934 -0.24001 D29 -2.98662 0.00147 0.00000 0.04584 0.04558 -2.94105 D30 1.63714 -0.00061 0.00000 -0.02137 -0.02126 1.61587 D31 -2.31200 -0.00088 0.00000 -0.02867 -0.02848 -2.34048 D32 1.16524 0.00231 0.00000 0.07669 0.07643 1.24167 D33 -0.49419 0.00023 0.00000 0.00948 0.00959 -0.48459 D34 -1.96835 -0.00102 0.00000 -0.02650 -0.02659 -1.99494 D35 1.50888 0.00217 0.00000 0.07885 0.07832 1.58721 D36 -0.15054 0.00009 0.00000 0.01164 0.01149 -0.13905 D37 2.44636 0.00000 0.00000 0.00462 0.00434 2.45070 D38 1.40266 0.00031 0.00000 0.00898 0.00895 1.41161 D39 1.99595 0.00022 0.00000 0.00345 0.00354 1.99949 D40 -1.64021 -0.00044 0.00000 -0.01295 -0.01314 -1.65335 D41 -2.68392 -0.00013 0.00000 -0.00859 -0.00852 -2.69244 D42 -2.09062 -0.00022 0.00000 -0.01412 -0.01394 -2.10456 D43 -2.11102 0.00002 0.00000 0.00562 0.00530 -2.10572 D44 3.12846 0.00033 0.00000 0.00998 0.00992 3.13837 D45 -2.56143 0.00025 0.00000 0.00445 0.00450 -2.55693 D46 -2.57663 -0.00004 0.00000 0.00421 0.00410 -2.57253 D47 2.66285 0.00028 0.00000 0.00857 0.00871 2.67157 D48 -3.02704 0.00019 0.00000 0.00304 0.00330 -3.02374 D49 -0.97784 0.00049 0.00000 0.02479 0.02469 -0.95315 D50 2.65516 0.00012 0.00000 0.00983 0.00992 2.66508 D51 1.62368 0.00028 0.00000 0.01158 0.01180 1.63549 D52 2.19284 0.00040 0.00000 0.00852 0.00844 2.20128 D53 -1.43745 -0.00018 0.00000 -0.00440 -0.00434 -1.44179 D54 -2.46893 -0.00001 0.00000 -0.00265 -0.00246 -2.47139 D55 -1.89977 0.00010 0.00000 -0.00571 -0.00582 -1.90559 D56 3.02512 0.00020 0.00000 0.00900 0.00909 3.03421 D57 1.99364 0.00036 0.00000 0.01075 0.01097 2.00461 D58 2.56280 0.00048 0.00000 0.00769 0.00761 2.57040 D59 -2.79743 0.00014 0.00000 0.00881 0.00880 -2.78863 D60 2.45427 0.00030 0.00000 0.01056 0.01068 2.46496 D61 3.02343 0.00041 0.00000 0.00751 0.00732 3.03075 D62 2.41607 0.00019 0.00000 0.00817 0.00796 2.42403 D63 -2.40575 -0.00024 0.00000 -0.00837 -0.00814 -2.41389 D64 -3.06850 -0.00022 0.00000 -0.01153 -0.01153 -3.08004 D65 1.65063 0.00033 0.00000 0.01588 0.01549 1.66612 D66 3.11200 -0.00010 0.00000 -0.00066 -0.00061 3.11139 D67 2.44924 -0.00007 0.00000 -0.00382 -0.00400 2.44525 D68 3.06410 0.00024 0.00000 0.01447 0.01438 3.07847 D69 -1.75772 -0.00020 0.00000 -0.00206 -0.00172 -1.75944 D70 -2.42048 -0.00017 0.00000 -0.00523 -0.00511 -2.42559 D71 -1.97509 -0.00055 0.00000 -0.01772 -0.01770 -1.99279 D72 -2.08114 -0.00017 0.00000 -0.00246 -0.00249 -2.08363 D73 2.56932 0.00036 0.00000 0.00642 0.00642 2.57575 D74 3.02579 0.00031 0.00000 0.00960 0.00917 3.03496 D75 2.18270 0.00037 0.00000 0.01106 0.01110 2.19380 D76 -1.92986 0.00025 0.00000 0.00249 0.00229 -1.92757 D77 3.02418 0.00016 0.00000 0.00784 0.00806 3.03225 D78 -2.80254 0.00010 0.00000 0.01101 0.01081 -2.79173 D79 2.63756 0.00016 0.00000 0.01248 0.01275 2.65031 D80 -1.47501 0.00005 0.00000 0.00391 0.00394 -1.47107 D81 1.99095 0.00030 0.00000 0.01097 0.01135 2.00230 D82 2.44741 0.00025 0.00000 0.01414 0.01409 2.46151 D83 1.60432 0.00031 0.00000 0.01560 0.01603 1.62035 D84 -2.50824 0.00020 0.00000 0.00703 0.00722 -2.50102 D85 2.07566 0.00025 0.00000 0.00451 0.00428 2.07995 D86 0.35943 0.00028 0.00000 0.00740 0.00742 0.36685 D87 -0.01086 0.00047 0.00000 0.00864 0.00883 -0.00203 D88 1.26847 -0.00114 0.00000 -0.04284 -0.04243 1.22604 D89 -1.65011 0.00044 0.00000 0.01057 0.01069 -1.63942 D90 -1.28064 -0.00174 0.00000 -0.05673 -0.05675 -1.33739 D91 -1.65093 -0.00155 0.00000 -0.05549 -0.05535 -1.70627 D92 -0.37160 -0.00316 0.00000 -0.10697 -0.10660 -0.47820 D93 2.99301 -0.00159 0.00000 -0.05356 -0.05349 2.93953 D94 2.24172 0.00080 0.00000 0.03075 0.03038 2.27210 D95 1.87143 0.00099 0.00000 0.03199 0.03179 1.90322 D96 -3.13243 -0.00062 0.00000 -0.01949 -0.01946 3.13129 D97 0.23218 0.00096 0.00000 0.03391 0.03365 0.26583 D98 -0.51598 0.00030 0.00000 0.01346 0.01380 -0.50217 D99 -0.17805 0.00024 0.00000 0.01986 0.01946 -0.15860 D100 -1.38410 0.00150 0.00000 0.05683 0.05673 -1.32738 D101 1.53578 -0.00006 0.00000 0.00351 0.00364 1.53941 D102 -2.25853 -0.00145 0.00000 -0.04838 -0.04801 -2.30653 D103 -1.92061 -0.00151 0.00000 -0.04198 -0.04235 -1.96296 D104 -3.12666 -0.00026 0.00000 -0.00501 -0.00508 -3.13174 D105 -0.20678 -0.00181 0.00000 -0.05832 -0.05817 -0.26494 D106 1.17418 0.00235 0.00000 0.07621 0.07599 1.25017 D107 1.51210 0.00229 0.00000 0.08261 0.08164 1.59374 D108 0.30606 0.00355 0.00000 0.11958 0.11891 0.42497 D109 -3.05725 0.00199 0.00000 0.06626 0.06582 -2.99143 Item Value Threshold Converged? Maximum Force 0.003594 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.086542 0.001800 NO RMS Displacement 0.011919 0.001200 NO Predicted change in Energy=-5.657698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968867 2.438103 1.680097 2 6 0 -1.179501 1.071700 1.694910 3 1 0 -0.074319 2.844089 2.108554 4 1 0 -1.808149 3.107611 1.631687 5 1 0 -2.159294 0.697402 1.458342 6 6 0 -0.121764 0.182558 1.724316 7 1 0 -0.305328 -0.876261 1.734611 8 1 0 0.819568 0.491805 2.134027 9 6 0 -0.190802 2.688527 -0.240186 10 1 0 -1.116128 2.436970 -0.719669 11 1 0 0.036628 3.738424 -0.204884 12 6 0 0.557866 0.402382 -0.234853 13 1 0 1.359221 -0.311852 -0.196059 14 1 0 -0.358654 0.054963 -0.669459 15 6 0 0.829159 1.756704 -0.202775 16 1 0 1.809022 2.073278 0.107150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382622 0.000000 3 H 1.071735 2.129293 0.000000 4 H 1.074699 2.131695 1.817419 0.000000 5 H 2.120456 1.075201 3.062378 2.441814 0.000000 6 C 2.409777 1.382118 2.689542 3.377634 2.118334 7 H 3.380572 2.135488 3.746224 4.259142 2.447433 8 H 2.681908 2.127295 2.516530 3.741615 3.061445 9 C 2.087004 2.708552 2.356767 2.509054 3.274834 10 H 2.404280 2.774558 3.041374 2.541167 2.976243 11 H 2.501001 3.492793 2.482769 2.678455 4.103195 12 C 3.184667 2.681495 3.442839 4.049723 3.215105 13 H 4.062291 3.454720 4.162480 5.006557 4.016912 14 H 3.401784 2.701442 3.946825 4.088395 2.860519 15 C 2.691172 2.846955 2.709413 3.485052 3.579424 16 H 3.213086 3.529222 2.854249 4.059308 4.412061 6 7 8 9 10 6 C 0.000000 7 H 1.074662 0.000000 8 H 1.072196 1.815634 0.000000 9 C 3.184951 4.076843 3.388706 0.000000 10 H 3.470475 4.202189 3.959062 1.072107 0.000000 11 H 4.048590 5.017358 4.077258 1.074827 1.813182 12 C 2.085320 2.501763 2.384969 2.405617 2.678965 13 H 2.474993 2.610893 2.523170 3.377394 3.735979 14 H 2.408849 2.578677 3.072226 2.673595 2.500050 15 C 2.663806 3.460206 2.657199 1.382032 2.124637 16 H 3.149282 3.977296 2.754688 2.120959 3.061438 11 12 13 14 15 11 H 0.000000 12 C 3.376649 0.000000 13 H 4.260758 1.074153 0.000000 14 H 3.733626 1.072190 1.819273 0.000000 15 C 2.134320 1.381599 2.135400 2.127115 0.000000 16 H 2.451827 2.115243 2.446038 3.061950 1.075363 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 -0.989956 1.226873 0.236931 2 6 0 -1.399450 0.015233 -0.288319 3 1 0 -0.755602 1.303650 1.279907 4 1 0 -1.279107 2.143081 -0.244662 5 1 0 -1.829290 -0.001868 -1.273713 6 6 0 -1.018876 -1.182200 0.287499 7 1 0 -1.346526 -2.114132 -0.135639 8 1 0 -0.763322 -1.212401 1.328356 9 6 0 1.041296 1.188583 -0.240706 10 1 0 0.862721 1.267246 -1.294905 11 1 0 1.354694 2.097284 0.240227 12 6 0 0.982818 -1.215684 -0.296162 13 1 0 1.249489 -2.160966 0.138732 14 1 0 0.753261 -1.229935 -1.343393 15 6 0 1.385686 -0.035987 0.299513 16 1 0 1.744570 -0.072870 1.312552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909576 3.9748865 2.4608826 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4694554867 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) = -231.616109953 A.U. after 13 cycles Convg = 0.1553D-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 0.004299782 0.000429972 -0.010051804 2 6 -0.003328939 -0.000374661 0.013250032 3 1 -0.003004004 0.000306263 0.006646917 4 1 0.000654125 0.000518320 0.001592635 5 1 0.000069474 0.000115559 -0.001144082 6 6 0.001979558 0.001219486 -0.009990307 7 1 0.000083013 0.000186488 0.001326148 8 1 -0.001776122 -0.001998837 0.005558928 9 6 -0.003541786 -0.001834087 0.007312841 10 1 0.001151928 0.001304552 -0.004116247 11 1 -0.000191054 -0.000257993 -0.000675864 12 6 -0.002324011 -0.000195919 0.012157624 13 1 0.000006682 -0.000156296 -0.002560477 14 1 0.002627900 -0.000714593 -0.005135607 15 6 0.003037638 0.000923067 -0.013454245 16 1 0.000255818 0.000528681 -0.000716492 ------------------------------------------------------------------- Cartesian Forces: Max 0.013454245 RMS 0.004529790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002131597 RMS 0.000576487 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02395 0.00239 0.00599 0.00727 0.00758 Eigenvalues --- 0.00837 0.00858 0.00980 0.01126 0.01225 Eigenvalues --- 0.01244 0.01268 0.01276 0.01351 0.01435 Eigenvalues --- 0.01479 0.01649 0.01839 0.02025 0.02087 Eigenvalues --- 0.03007 0.03364 0.03575 0.04377 0.05545 Eigenvalues --- 0.05890 0.06450 0.07469 0.18963 0.23394 Eigenvalues --- 0.24104 0.26413 0.26524 0.28486 0.28842 Eigenvalues --- 0.29174 0.31393 0.32086 0.32111 0.33655 Eigenvalues --- 0.39093 0.40334 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 -0.30801 0.29656 -0.21058 -0.20422 0.19951 R21 D3 R22 D90 R10 1 0.18106 -0.12439 0.12179 -0.11921 -0.11918 RFO step: Lambda0=1.369122985D-06 Lambda=-4.61152795D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.01230896 RMS(Int)= 0.00061332 Iteration 2 RMS(Cart)= 0.00032064 RMS(Int)= 0.00047400 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00047400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 0.00038 0.00000 0.00767 0.00769 2.62046 R2 2.02529 -0.00054 0.00000 0.00331 0.00455 2.02983 R3 2.03089 0.00006 0.00000 0.00155 0.00168 2.03257 R4 3.94387 -0.00095 0.00000 -0.07451 -0.07462 3.86924 R5 4.54343 0.00026 0.00000 -0.00318 -0.00327 4.54016 R6 4.72621 -0.00058 0.00000 -0.04793 -0.04789 4.67831 R7 5.08558 0.00026 0.00000 -0.00609 -0.00661 5.07897 R8 2.03184 0.00015 0.00000 0.00033 0.00033 2.03217 R9 2.61182 0.00037 0.00000 0.00757 0.00762 2.61944 R10 5.11842 0.00005 0.00000 -0.02423 -0.02436 5.09406 R11 5.24315 0.00117 0.00000 0.03615 0.03641 5.27956 R12 5.06729 0.00014 0.00000 -0.01050 -0.01085 5.05644 R13 5.10499 0.00155 0.00000 0.07312 0.07343 5.17842 R14 5.37996 0.00131 0.00000 0.04597 0.04609 5.42606 R15 4.45364 0.00100 0.00000 0.05064 0.05013 4.50377 R16 5.12005 0.00213 0.00000 0.10414 0.10452 5.22457 R17 4.74143 -0.00041 0.00000 -0.05007 -0.05009 4.69133 R18 2.03082 0.00005 0.00000 0.00122 0.00134 2.03216 R19 2.02616 -0.00025 0.00000 0.00284 0.00363 2.02978 R20 3.94068 -0.00113 0.00000 -0.07728 -0.07746 3.86322 R21 4.67706 -0.00003 0.00000 -0.01377 -0.01413 4.66293 R22 4.55207 0.00022 0.00000 -0.00533 -0.00531 4.54675 R23 5.03386 0.00034 0.00000 0.00653 0.00593 5.03979 R24 4.72765 -0.00042 0.00000 -0.04559 -0.04566 4.68198 R25 4.50694 0.00037 0.00000 0.01583 0.01554 4.52248 R26 5.02138 0.00199 0.00000 0.11176 0.11201 5.13339 R27 2.02599 -0.00013 0.00000 0.00255 0.00295 2.02893 R28 2.03113 0.00004 0.00000 0.00134 0.00140 2.03253 R29 2.61166 0.00022 0.00000 0.00822 0.00823 2.61989 R30 2.02986 0.00004 0.00000 0.00185 0.00220 2.03205 R31 2.02615 -0.00013 0.00000 0.00251 0.00306 2.02921 R32 2.61084 0.00018 0.00000 0.00796 0.00820 2.61904 R33 2.03214 0.00018 0.00000 0.00041 0.00041 2.03255 A1 2.09121 -0.00015 0.00000 -0.01080 -0.01318 2.07803 A2 2.09114 -0.00020 0.00000 -0.00810 -0.00880 2.08233 A3 2.19339 0.00037 0.00000 0.02222 0.02229 2.21568 A4 2.01956 -0.00039 0.00000 -0.02006 -0.02163 1.99793 A5 2.03793 0.00108 0.00000 0.06383 0.06398 2.10191 A6 1.33747 0.00105 0.00000 0.05857 0.05884 1.39632 A7 1.47816 0.00026 0.00000 0.01030 0.01025 1.48842 A8 1.52691 0.00017 0.00000 0.00413 0.00421 1.53112 A9 2.27573 0.00023 0.00000 0.01029 0.01010 2.28584 A10 0.75626 -0.00006 0.00000 0.00190 0.00169 0.75796 A11 0.85326 -0.00003 0.00000 0.00159 0.00136 0.85462 A12 0.84426 0.00000 0.00000 0.00302 0.00286 0.84712 A13 2.07203 0.00007 0.00000 -0.00181 -0.00235 2.06967 A14 2.11696 -0.00034 0.00000 -0.01104 -0.01217 2.10479 A15 1.71152 -0.00042 0.00000 -0.01923 -0.01955 1.69197 A16 1.89261 -0.00052 0.00000 -0.02237 -0.02280 1.86981 A17 2.06931 0.00004 0.00000 -0.00170 -0.00218 2.06713 A18 1.96411 -0.00023 0.00000 -0.02279 -0.02278 1.94133 A19 1.57143 -0.00015 0.00000 -0.02206 -0.02194 1.54949 A20 1.92323 -0.00010 0.00000 -0.01149 -0.01146 1.91177 A21 1.52408 0.00000 0.00000 -0.00947 -0.00922 1.51486 A22 2.18958 -0.00032 0.00000 -0.02678 -0.02691 2.16266 A23 1.69095 -0.00037 0.00000 -0.01405 -0.01446 1.67649 A24 1.89398 -0.00050 0.00000 -0.02230 -0.02263 1.87135 A25 0.92522 -0.00001 0.00000 0.00403 0.00370 0.92892 A26 1.03382 -0.00016 0.00000 -0.00180 -0.00216 1.03165 A27 1.02598 -0.00005 0.00000 0.00210 0.00182 1.02779 A28 0.94787 -0.00013 0.00000 -0.00241 -0.00260 0.94527 A29 0.77475 -0.00017 0.00000 -0.00581 -0.00605 0.76870 A30 0.78524 -0.00026 0.00000 -0.00965 -0.00996 0.77528 A31 2.09823 -0.00015 0.00000 -0.00835 -0.00895 2.08928 A32 2.08803 -0.00017 0.00000 -0.01071 -0.01277 2.07526 A33 2.17723 0.00041 0.00000 0.02534 0.02525 2.20249 A34 2.01581 -0.00037 0.00000 -0.01783 -0.01937 1.99644 A35 1.48351 0.00029 0.00000 0.01647 0.01651 1.50002 A36 1.51130 0.00031 0.00000 0.00603 0.00621 1.51751 A37 2.27856 0.00029 0.00000 0.01269 0.01244 2.29100 A38 1.39871 0.00079 0.00000 0.03811 0.03854 1.43725 A39 2.07299 0.00076 0.00000 0.04663 0.04651 2.11950 A40 0.76296 -0.00015 0.00000 -0.00272 -0.00310 0.75986 A41 0.85412 -0.00002 0.00000 -0.00012 -0.00034 0.85378 A42 0.85992 -0.00009 0.00000 -0.00102 -0.00138 0.85854 A43 0.85719 -0.00013 0.00000 -0.00077 -0.00127 0.85592 A44 0.83847 0.00006 0.00000 0.00603 0.00592 0.84439 A45 2.26122 0.00020 0.00000 0.01408 0.01407 2.27529 A46 0.76314 -0.00022 0.00000 -0.00247 -0.00289 0.76024 A47 2.09885 0.00040 0.00000 0.02982 0.02939 2.12824 A48 1.46292 0.00027 0.00000 0.01423 0.01459 1.47751 A49 1.38625 0.00059 0.00000 0.03168 0.03165 1.41789 A50 1.51951 0.00010 0.00000 0.00520 0.00532 1.52483 A51 2.17505 0.00051 0.00000 0.03123 0.03128 2.20633 A52 2.01143 -0.00030 0.00000 -0.01474 -0.01563 1.99580 A53 2.08389 0.00000 0.00000 -0.00587 -0.00725 2.07664 A54 2.09619 -0.00028 0.00000 -0.01232 -0.01304 2.08315 A55 0.84662 0.00006 0.00000 0.00424 0.00415 0.85078 A56 0.85917 -0.00006 0.00000 -0.00053 -0.00089 0.85827 A57 2.24381 0.00060 0.00000 0.03311 0.03300 2.27680 A58 0.75991 -0.00012 0.00000 -0.00034 -0.00067 0.75924 A59 1.45970 0.00047 0.00000 0.03129 0.03124 1.49094 A60 1.42887 0.00063 0.00000 0.02460 0.02481 1.45368 A61 2.15373 0.00062 0.00000 0.03747 0.03749 2.19123 A62 1.47786 0.00058 0.00000 0.02507 0.02544 1.50330 A63 2.10431 0.00061 0.00000 0.03320 0.03296 2.13726 A64 2.02295 -0.00046 0.00000 -0.02109 -0.02318 1.99976 A65 2.09956 -0.00012 0.00000 -0.00947 -0.01104 2.08853 A66 2.08851 -0.00019 0.00000 -0.01044 -0.01257 2.07594 A67 0.93349 -0.00001 0.00000 -0.00021 -0.00043 0.93306 A68 1.05046 -0.00023 0.00000 -0.00991 -0.01021 1.04026 A69 1.70444 -0.00042 0.00000 -0.02103 -0.02130 1.68314 A70 1.90986 0.00005 0.00000 0.00357 0.00333 1.91319 A71 0.78507 -0.00032 0.00000 -0.01174 -0.01203 0.77304 A72 0.79080 -0.00027 0.00000 -0.01228 -0.01256 0.77824 A73 2.11954 0.00009 0.00000 0.00708 0.00686 2.12639 A74 1.04833 -0.00026 0.00000 -0.01016 -0.01042 1.03792 A75 0.97596 -0.00034 0.00000 -0.01786 -0.01785 0.95811 A76 1.92596 -0.00078 0.00000 -0.03919 -0.03955 1.88641 A77 1.51060 0.00026 0.00000 0.00661 0.00700 1.51760 A78 1.72598 -0.00047 0.00000 -0.02748 -0.02749 1.69849 A79 1.86580 0.00021 0.00000 0.01702 0.01679 1.88259 A80 1.91995 -0.00067 0.00000 -0.03652 -0.03671 1.88324 A81 1.46054 0.00036 0.00000 0.02145 0.02156 1.48210 A82 2.11225 -0.00025 0.00000 -0.00882 -0.01027 2.10198 A83 2.07349 0.00000 0.00000 -0.00389 -0.00389 2.06960 A84 2.06484 0.00002 0.00000 -0.00012 0.00003 2.06488 D1 2.91543 -0.00099 0.00000 -0.04420 -0.04389 2.87154 D2 -0.46745 -0.00210 0.00000 -0.11375 -0.11313 -0.58058 D3 -1.30183 -0.00137 0.00000 -0.07258 -0.07228 -1.37410 D4 -1.67007 -0.00127 0.00000 -0.06970 -0.06927 -1.73934 D5 0.21388 0.00098 0.00000 0.06060 0.06037 0.27425 D6 3.11418 -0.00013 0.00000 -0.00895 -0.00887 3.10531 D7 2.27981 0.00060 0.00000 0.03222 0.03198 2.31179 D8 1.91156 0.00070 0.00000 0.03510 0.03499 1.94655 D9 -1.71350 0.00059 0.00000 0.04276 0.04297 -1.67053 D10 1.18680 -0.00052 0.00000 -0.02680 -0.02627 1.16053 D11 0.35242 0.00021 0.00000 0.01437 0.01459 0.36701 D12 -0.01582 0.00031 0.00000 0.01725 0.01759 0.00177 D13 -2.54825 -0.00005 0.00000 -0.00162 -0.00160 -2.54985 D14 -3.01430 0.00002 0.00000 -0.00140 -0.00098 -3.01528 D15 -2.08297 -0.00045 0.00000 -0.03022 -0.02996 -2.11293 D16 2.04135 -0.00028 0.00000 -0.02071 -0.02049 2.02086 D17 -2.10571 0.00001 0.00000 0.00674 0.00642 -2.09929 D18 -2.57176 0.00008 0.00000 0.00696 0.00704 -2.56473 D19 -1.64043 -0.00039 0.00000 -0.02186 -0.02195 -1.66238 D20 2.48388 -0.00022 0.00000 -0.01235 -0.01247 2.47141 D21 -3.13429 0.00007 0.00000 0.00631 0.00608 -3.12821 D22 2.68285 0.00014 0.00000 0.00653 0.00670 2.68955 D23 -2.66901 -0.00033 0.00000 -0.02229 -0.02228 -2.69129 D24 1.45531 -0.00016 0.00000 -0.01278 -0.01281 1.44250 D25 -3.14068 0.00006 0.00000 0.01077 0.01071 -3.12997 D26 0.44147 0.00192 0.00000 0.11002 0.10951 0.55098 D27 -1.28479 0.00068 0.00000 0.04793 0.04775 -1.23704 D28 -0.24001 -0.00105 0.00000 -0.05869 -0.05845 -0.29846 D29 -2.94105 0.00082 0.00000 0.04056 0.04035 -2.90070 D30 1.61587 -0.00043 0.00000 -0.02153 -0.02141 1.59446 D31 -2.34048 -0.00051 0.00000 -0.02008 -0.01984 -2.36032 D32 1.24167 0.00135 0.00000 0.07917 0.07895 1.32062 D33 -0.48459 0.00010 0.00000 0.01708 0.01719 -0.46740 D34 -1.99494 -0.00057 0.00000 -0.01726 -0.01729 -2.01224 D35 1.58721 0.00129 0.00000 0.08200 0.08150 1.66871 D36 -0.13905 0.00004 0.00000 0.01990 0.01974 -0.11931 D37 2.45070 -0.00007 0.00000 0.00436 0.00406 2.45477 D38 1.41161 0.00021 0.00000 0.01033 0.01035 1.42196 D39 1.99949 0.00011 0.00000 0.00350 0.00358 2.00308 D40 -1.65335 -0.00034 0.00000 -0.01586 -0.01597 -1.66932 D41 -2.69244 -0.00007 0.00000 -0.00988 -0.00968 -2.70212 D42 -2.10456 -0.00017 0.00000 -0.01671 -0.01645 -2.12101 D43 -2.10572 -0.00004 0.00000 0.00666 0.00628 -2.09944 D44 3.13837 0.00024 0.00000 0.01264 0.01257 -3.13224 D45 -2.55693 0.00014 0.00000 0.00581 0.00580 -2.55113 D46 -2.57253 0.00001 0.00000 0.00799 0.00780 -2.56473 D47 2.67157 0.00029 0.00000 0.01397 0.01408 2.68565 D48 -3.02374 0.00019 0.00000 0.00714 0.00732 -3.01642 D49 -0.95315 0.00035 0.00000 0.02382 0.02377 -0.92938 D50 2.66508 0.00007 0.00000 0.01396 0.01403 2.67912 D51 1.63549 0.00024 0.00000 0.01618 0.01651 1.65200 D52 2.20128 0.00018 0.00000 -0.00153 -0.00157 2.19971 D53 -1.44179 -0.00012 0.00000 -0.00351 -0.00357 -1.44536 D54 -2.47139 0.00005 0.00000 -0.00129 -0.00109 -2.47248 D55 -1.90559 -0.00001 0.00000 -0.01900 -0.01917 -1.92477 D56 3.03421 0.00011 0.00000 0.01669 0.01666 3.05087 D57 2.00461 0.00028 0.00000 0.01891 0.01913 2.02374 D58 2.57040 0.00022 0.00000 0.00121 0.00105 2.57146 D59 -2.78863 0.00003 0.00000 0.01549 0.01541 -2.77322 D60 2.46496 0.00019 0.00000 0.01771 0.01788 2.48284 D61 3.03075 0.00013 0.00000 0.00000 -0.00020 3.03055 D62 2.42403 0.00000 0.00000 0.00268 0.00252 2.42654 D63 -2.41389 -0.00004 0.00000 -0.00592 -0.00559 -2.41948 D64 -3.08004 -0.00018 0.00000 -0.01834 -0.01829 -3.09832 D65 1.66612 0.00003 0.00000 0.01133 0.01091 1.67703 D66 3.11139 -0.00002 0.00000 0.00273 0.00281 3.11420 D67 2.44525 -0.00016 0.00000 -0.00970 -0.00989 2.43535 D68 3.07847 0.00019 0.00000 0.02070 0.02058 3.09906 D69 -1.75944 0.00014 0.00000 0.01210 0.01248 -1.74696 D70 -2.42559 0.00000 0.00000 -0.00033 -0.00022 -2.42581 D71 -1.99279 -0.00025 0.00000 -0.01410 -0.01395 -2.00674 D72 -2.08363 0.00000 0.00000 0.00982 0.00984 -2.07380 D73 2.57575 0.00015 0.00000 -0.00039 -0.00042 2.57533 D74 3.03496 0.00002 0.00000 0.00018 -0.00025 3.03470 D75 2.19380 0.00021 0.00000 0.00288 0.00300 2.19680 D76 -1.92757 0.00007 0.00000 -0.00773 -0.00791 -1.93548 D77 3.03225 0.00012 0.00000 0.01695 0.01707 3.04931 D78 -2.79173 -0.00002 0.00000 0.01753 0.01723 -2.77450 D79 2.65031 0.00018 0.00000 0.02022 0.02048 2.67079 D80 -1.47107 0.00004 0.00000 0.00961 0.00957 -1.46150 D81 2.00230 0.00028 0.00000 0.02022 0.02059 2.02289 D82 2.46151 0.00014 0.00000 0.02080 0.02075 2.48226 D83 1.62035 0.00033 0.00000 0.02349 0.02400 1.64436 D84 -2.50102 0.00019 0.00000 0.01288 0.01309 -2.48793 D85 2.07995 0.00006 0.00000 -0.00680 -0.00707 2.07288 D86 0.36685 0.00018 0.00000 0.00972 0.00976 0.37661 D87 -0.00203 0.00029 0.00000 0.01267 0.01287 0.01084 D88 1.22604 -0.00071 0.00000 -0.04387 -0.04344 1.18261 D89 -1.63942 0.00024 0.00000 0.00930 0.00944 -1.62998 D90 -1.33739 -0.00098 0.00000 -0.05023 -0.05023 -1.38762 D91 -1.70627 -0.00086 0.00000 -0.04727 -0.04712 -1.75339 D92 -0.47820 -0.00186 0.00000 -0.10381 -0.10343 -0.58162 D93 2.93953 -0.00092 0.00000 -0.05064 -0.05055 2.88897 D94 2.27210 0.00050 0.00000 0.03261 0.03221 2.30431 D95 1.90322 0.00061 0.00000 0.03557 0.03532 1.93854 D96 3.13129 -0.00039 0.00000 -0.02097 -0.02099 3.11031 D97 0.26583 0.00055 0.00000 0.03219 0.03189 0.29772 D98 -0.50217 0.00021 0.00000 0.02394 0.02447 -0.47770 D99 -0.15860 0.00014 0.00000 0.02921 0.02897 -0.12963 D100 -1.32738 0.00094 0.00000 0.06755 0.06767 -1.25971 D101 1.53941 0.00000 0.00000 0.01407 0.01434 1.55376 D102 -2.30653 -0.00084 0.00000 -0.04105 -0.04053 -2.34707 D103 -1.96296 -0.00091 0.00000 -0.03577 -0.03603 -1.99899 D104 -3.13174 -0.00011 0.00000 0.00257 0.00267 -3.12907 D105 -0.26494 -0.00105 0.00000 -0.05091 -0.05066 -0.31561 D106 1.25017 0.00137 0.00000 0.07621 0.07607 1.32624 D107 1.59374 0.00131 0.00000 0.08148 0.08057 1.67432 D108 0.42497 0.00211 0.00000 0.11982 0.11927 0.54424 D109 -2.99143 0.00117 0.00000 0.06634 0.06594 -2.92549 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.078390 0.001800 NO RMS Displacement 0.012357 0.001200 NO Predicted change in Energy=-2.815291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953930 2.442814 1.666142 2 6 0 -1.181599 1.075589 1.708215 3 1 0 -0.081852 2.841693 2.150036 4 1 0 -1.792598 3.115494 1.634005 5 1 0 -2.159614 0.708754 1.452570 6 6 0 -0.120794 0.183343 1.706916 7 1 0 -0.313999 -0.874301 1.729004 8 1 0 0.803556 0.475101 2.169708 9 6 0 -0.205229 2.681013 -0.224631 10 1 0 -1.120222 2.437087 -0.730640 11 1 0 0.025463 3.731407 -0.207141 12 6 0 0.557345 0.398957 -0.209570 13 1 0 1.369219 -0.306051 -0.198073 14 1 0 -0.336958 0.042566 -0.685254 15 6 0 0.829142 1.757899 -0.224660 16 1 0 1.810728 2.085035 0.069184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386689 0.000000 3 H 1.074141 2.126916 0.000000 4 H 1.075590 2.130737 1.807736 0.000000 5 H 2.122793 1.075377 3.058265 2.441314 0.000000 6 C 2.408524 1.386150 2.695310 3.376056 2.120740 7 H 3.378863 2.134299 3.746968 4.256024 2.447197 8 H 2.685932 2.124712 2.526874 3.741479 3.057656 9 C 2.047514 2.695659 2.383293 2.482547 3.243830 10 H 2.402551 2.793824 3.088724 2.550269 2.972184 11 H 2.475656 3.489836 2.521784 2.659796 4.082357 12 C 3.159051 2.675753 3.455905 4.037397 3.200087 13 H 4.053218 3.471244 4.186587 5.006053 4.025806 14 H 3.416272 2.740301 3.992376 4.115913 2.887244 15 C 2.687673 2.871347 2.764724 3.488728 3.584198 16 H 3.212728 3.558009 2.912789 4.061339 4.423972 6 7 8 9 10 6 C 0.000000 7 H 1.075373 0.000000 8 H 1.074114 1.806664 0.000000 9 C 3.158537 4.058174 3.408306 0.000000 10 H 3.466972 4.202991 3.995288 1.073665 0.000000 11 H 4.034075 5.007638 4.105894 1.075571 1.806076 12 C 2.044329 2.477598 2.393195 2.406144 2.690673 13 H 2.467514 2.621021 2.556669 3.376706 3.742426 14 H 2.406039 2.582598 3.104620 2.681591 2.519781 15 C 2.666944 3.471606 2.716472 1.386385 2.125402 16 H 3.166919 4.003391 2.831693 2.122640 3.058452 11 12 13 14 15 11 H 0.000000 12 C 3.374630 0.000000 13 H 4.255212 1.075317 0.000000 14 H 3.737311 1.073810 1.808292 0.000000 15 C 2.130948 1.385939 2.133607 2.124690 0.000000 16 H 2.444190 2.119324 2.446150 3.058335 1.075580 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 -0.990476 1.209392 0.239763 2 6 0 -1.410055 -0.004425 -0.283218 3 1 0 -0.817819 1.290351 1.296841 4 1 0 -1.306635 2.123168 -0.231355 5 1 0 -1.820137 -0.022197 -1.277176 6 6 0 -0.984119 -1.198843 0.276567 7 1 0 -1.309811 -2.132022 -0.147140 8 1 0 -0.785424 -1.236078 1.331486 9 6 0 0.999354 1.203751 -0.242791 10 1 0 0.849808 1.283408 -1.303003 11 1 0 1.312705 2.117219 0.230749 12 6 0 0.982723 -1.202033 -0.280926 13 1 0 1.294444 -2.137165 0.148800 14 1 0 0.799033 -1.235613 -1.338375 15 6 0 1.403646 -0.010985 0.289211 16 1 0 1.777397 -0.032219 1.297542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989457 4.0028959 2.4683587 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6351316063 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) = -231.618843641 A.U. after 12 cycles Convg = 0.8694D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001968436 0.000461392 -0.002846787 2 6 -0.001258203 0.000199817 0.004404138 3 1 -0.001459444 0.000047903 0.001622628 4 1 0.000336026 0.000201923 0.000324764 5 1 -0.000024708 0.000095043 -0.000648876 6 6 0.001590853 0.000253570 -0.003282103 7 1 -0.000219271 0.000054338 0.000071278 8 1 -0.000915512 -0.001185560 0.001635274 9 6 -0.001140439 -0.000204439 0.002496096 10 1 0.000330464 0.000477182 -0.000957791 11 1 -0.000232444 -0.000049889 -0.000169289 12 6 -0.000700232 -0.000630679 0.004135350 13 1 0.000009096 0.000030188 -0.000437115 14 1 0.001177626 -0.000506193 -0.001424640 15 6 0.000445988 0.000486045 -0.004531331 16 1 0.000091763 0.000269358 -0.000391598 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531331 RMS 0.001506764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000831225 RMS 0.000210543 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02379 0.00233 0.00597 0.00733 0.00753 Eigenvalues --- 0.00834 0.00862 0.00978 0.01121 0.01220 Eigenvalues --- 0.01236 0.01260 0.01277 0.01360 0.01459 Eigenvalues --- 0.01507 0.01642 0.01827 0.02013 0.02078 Eigenvalues --- 0.02994 0.03347 0.03554 0.04353 0.05452 Eigenvalues --- 0.05785 0.06348 0.07312 0.18830 0.23263 Eigenvalues --- 0.23962 0.26319 0.26367 0.28331 0.28651 Eigenvalues --- 0.28982 0.31317 0.31979 0.32009 0.33612 Eigenvalues --- 0.39092 0.40331 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R6 R24 1 0.30840 -0.30073 0.20959 0.20319 -0.20124 R21 R22 R10 D3 D32 1 -0.18222 -0.12269 0.12062 0.12026 0.11801 RFO step: Lambda0=2.057684142D-06 Lambda=-8.25335794D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01169274 RMS(Int)= 0.00026885 Iteration 2 RMS(Cart)= 0.00013790 RMS(Int)= 0.00017400 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62046 0.00034 0.00000 0.00514 0.00525 2.62572 R2 2.02983 -0.00052 0.00000 0.00096 0.00129 2.03112 R3 2.03257 0.00005 0.00000 0.00063 0.00063 2.03320 R4 3.86924 -0.00036 0.00000 -0.04468 -0.04461 3.82463 R5 4.54016 -0.00002 0.00000 -0.01598 -0.01595 4.52422 R6 4.67831 -0.00025 0.00000 -0.03034 -0.03018 4.64813 R7 5.07897 0.00011 0.00000 -0.01111 -0.01122 5.06774 R8 2.03217 0.00014 0.00000 0.00065 0.00065 2.03282 R9 2.61944 0.00050 0.00000 0.00609 0.00642 2.62587 R10 5.09406 0.00007 0.00000 -0.02634 -0.02628 5.06778 R11 5.27956 0.00033 0.00000 -0.01266 -0.01265 5.26691 R12 5.05644 0.00012 0.00000 -0.00549 -0.00587 5.05057 R13 5.17842 0.00059 0.00000 0.04572 0.04564 5.22406 R14 5.42606 0.00039 0.00000 0.01649 0.01648 5.44254 R15 4.50377 0.00014 0.00000 0.01847 0.01828 4.52205 R16 5.22457 0.00069 0.00000 0.03950 0.03948 5.26405 R17 4.69133 -0.00027 0.00000 -0.04165 -0.04156 4.64978 R18 2.03216 0.00013 0.00000 0.00042 0.00045 2.03261 R19 2.02978 -0.00031 0.00000 0.00090 0.00120 2.03098 R20 3.86322 -0.00051 0.00000 -0.04721 -0.04730 3.81592 R21 4.66293 -0.00021 0.00000 -0.01864 -0.01870 4.64422 R22 4.54675 -0.00006 0.00000 -0.02385 -0.02377 4.52299 R23 5.03979 0.00019 0.00000 0.00973 0.00933 5.04912 R24 4.68198 -0.00029 0.00000 -0.03787 -0.03771 4.64427 R25 4.52248 -0.00002 0.00000 -0.00208 -0.00210 4.52039 R26 5.13339 0.00083 0.00000 0.08510 0.08493 5.21832 R27 2.02893 -0.00009 0.00000 0.00092 0.00097 2.02991 R28 2.03253 0.00005 0.00000 0.00065 0.00063 2.03316 R29 2.61989 0.00024 0.00000 0.00567 0.00582 2.62571 R30 2.03205 0.00007 0.00000 0.00096 0.00115 2.03321 R31 2.02921 -0.00010 0.00000 0.00093 0.00107 2.03028 R32 2.61904 0.00040 0.00000 0.00637 0.00666 2.62571 R33 2.03255 0.00006 0.00000 0.00045 0.00045 2.03301 A1 2.07803 -0.00007 0.00000 -0.00181 -0.00224 2.07579 A2 2.08233 -0.00004 0.00000 -0.00511 -0.00518 2.07716 A3 2.21568 0.00011 0.00000 0.00776 0.00763 2.22331 A4 1.99793 -0.00015 0.00000 -0.01199 -0.01219 1.98574 A5 2.10191 0.00038 0.00000 0.03462 0.03464 2.13655 A6 1.39632 0.00037 0.00000 0.03194 0.03194 1.42826 A7 1.48842 0.00003 0.00000 0.00056 0.00055 1.48897 A8 1.53112 -0.00002 0.00000 -0.00632 -0.00628 1.52484 A9 2.28584 0.00004 0.00000 0.00066 0.00062 2.28645 A10 0.75796 -0.00001 0.00000 0.00211 0.00207 0.76002 A11 0.85462 0.00000 0.00000 0.00358 0.00360 0.85821 A12 0.84712 0.00006 0.00000 0.00296 0.00293 0.85004 A13 2.06967 -0.00001 0.00000 -0.00504 -0.00535 2.06432 A14 2.10479 -0.00008 0.00000 -0.00325 -0.00363 2.10116 A15 1.69197 -0.00005 0.00000 -0.00944 -0.00958 1.68240 A16 1.86981 -0.00008 0.00000 -0.00421 -0.00449 1.86532 A17 2.06713 -0.00002 0.00000 -0.00312 -0.00324 2.06389 A18 1.94133 -0.00014 0.00000 -0.02514 -0.02518 1.91615 A19 1.54949 -0.00011 0.00000 -0.02654 -0.02659 1.52290 A20 1.91177 -0.00009 0.00000 -0.00695 -0.00698 1.90479 A21 1.51486 -0.00003 0.00000 -0.00592 -0.00573 1.50913 A22 2.16266 -0.00017 0.00000 -0.02303 -0.02315 2.13951 A23 1.67649 -0.00006 0.00000 -0.00136 -0.00158 1.67490 A24 1.87135 -0.00011 0.00000 -0.00615 -0.00631 1.86504 A25 0.92892 0.00011 0.00000 0.00508 0.00502 0.93394 A26 1.03165 0.00006 0.00000 0.00466 0.00460 1.03626 A27 1.02779 0.00009 0.00000 0.00781 0.00774 1.03554 A28 0.94527 0.00009 0.00000 0.00846 0.00843 0.95370 A29 0.76870 -0.00004 0.00000 0.00052 0.00049 0.76919 A30 0.77528 -0.00005 0.00000 -0.00376 -0.00376 0.77151 A31 2.08928 -0.00004 0.00000 -0.00793 -0.00796 2.08132 A32 2.07526 -0.00009 0.00000 -0.00292 -0.00339 2.07187 A33 2.20249 0.00014 0.00000 0.01695 0.01658 2.21906 A34 1.99644 -0.00014 0.00000 -0.01058 -0.01100 1.98544 A35 1.50002 0.00005 0.00000 0.01232 0.01242 1.51244 A36 1.51751 0.00002 0.00000 -0.01319 -0.01301 1.50449 A37 2.29100 0.00010 0.00000 0.00098 0.00070 2.29169 A38 1.43725 0.00028 0.00000 0.00816 0.00844 1.44569 A39 2.11950 0.00031 0.00000 0.02376 0.02334 2.14284 A40 0.75986 -0.00003 0.00000 0.00041 0.00030 0.76016 A41 0.85378 0.00009 0.00000 -0.00030 -0.00025 0.85352 A42 0.85854 0.00001 0.00000 0.00138 0.00138 0.85991 A43 0.85592 -0.00007 0.00000 0.00278 0.00271 0.85863 A44 0.84439 0.00008 0.00000 0.00579 0.00582 0.85022 A45 2.27529 0.00009 0.00000 0.01009 0.01012 2.28541 A46 0.76024 -0.00011 0.00000 -0.00010 -0.00020 0.76004 A47 2.12824 0.00004 0.00000 0.01073 0.01058 2.13882 A48 1.47751 0.00012 0.00000 0.00964 0.00974 1.48725 A49 1.41789 0.00017 0.00000 0.01250 0.01247 1.43037 A50 1.52483 -0.00001 0.00000 -0.00084 -0.00078 1.52405 A51 2.20633 0.00017 0.00000 0.01686 0.01676 2.22309 A52 1.99580 -0.00010 0.00000 -0.00903 -0.00912 1.98667 A53 2.07664 -0.00007 0.00000 -0.00080 -0.00099 2.07565 A54 2.08315 -0.00003 0.00000 -0.00687 -0.00709 2.07606 A55 0.85078 0.00012 0.00000 0.00273 0.00281 0.85359 A56 0.85827 0.00001 0.00000 0.00147 0.00151 0.85978 A57 2.27680 0.00022 0.00000 0.01457 0.01441 2.29122 A58 0.75924 -0.00004 0.00000 0.00133 0.00123 0.76047 A59 1.49094 0.00010 0.00000 0.02135 0.02136 1.51230 A60 1.45368 0.00017 0.00000 -0.00634 -0.00625 1.44743 A61 2.19123 0.00024 0.00000 0.02734 0.02699 2.21822 A62 1.50330 0.00014 0.00000 0.00037 0.00064 1.50394 A63 2.13726 0.00017 0.00000 0.00838 0.00788 2.14514 A64 1.99976 -0.00018 0.00000 -0.01408 -0.01466 1.98510 A65 2.08853 0.00001 0.00000 -0.00811 -0.00838 2.08014 A66 2.07594 -0.00013 0.00000 -0.00255 -0.00295 2.07299 A67 0.93306 0.00011 0.00000 0.00139 0.00141 0.93447 A68 1.04026 0.00000 0.00000 -0.00311 -0.00313 1.03713 A69 1.68314 -0.00006 0.00000 -0.00739 -0.00769 1.67545 A70 1.91319 -0.00001 0.00000 0.00003 -0.00008 1.91311 A71 0.77304 -0.00012 0.00000 -0.00341 -0.00342 0.76962 A72 0.77824 -0.00007 0.00000 -0.00644 -0.00646 0.77178 A73 2.12639 0.00004 0.00000 0.00924 0.00910 2.13549 A74 1.03792 -0.00001 0.00000 -0.00109 -0.00111 1.03681 A75 0.95811 0.00000 0.00000 -0.00311 -0.00308 0.95504 A76 1.88641 -0.00025 0.00000 -0.01947 -0.01971 1.86670 A77 1.51760 0.00013 0.00000 0.00172 0.00181 1.51941 A78 1.69849 -0.00005 0.00000 -0.01611 -0.01600 1.68249 A79 1.88259 0.00006 0.00000 0.01935 0.01918 1.90176 A80 1.88324 -0.00016 0.00000 -0.01701 -0.01708 1.86616 A81 1.48210 0.00017 0.00000 0.02348 0.02346 1.50557 A82 2.10198 0.00003 0.00000 -0.00138 -0.00203 2.09995 A83 2.06960 -0.00007 0.00000 -0.00499 -0.00497 2.06463 A84 2.06488 -0.00005 0.00000 -0.00110 -0.00082 2.06406 D1 2.87154 -0.00025 0.00000 -0.00623 -0.00623 2.86531 D2 -0.58058 -0.00065 0.00000 -0.04821 -0.04814 -0.62872 D3 -1.37410 -0.00040 0.00000 -0.02305 -0.02310 -1.39720 D4 -1.73934 -0.00034 0.00000 -0.01758 -0.01756 -1.75690 D5 0.27425 0.00032 0.00000 0.03527 0.03519 0.30944 D6 3.10531 -0.00008 0.00000 -0.00671 -0.00672 3.09860 D7 2.31179 0.00017 0.00000 0.01845 0.01832 2.33012 D8 1.94655 0.00023 0.00000 0.02392 0.02387 1.97042 D9 -1.67053 0.00029 0.00000 0.04329 0.04338 -1.62715 D10 1.16053 -0.00010 0.00000 0.00131 0.00147 1.16201 D11 0.36701 0.00015 0.00000 0.02647 0.02651 0.39352 D12 0.00177 0.00021 0.00000 0.03194 0.03206 0.03383 D13 -2.54985 -0.00001 0.00000 0.00199 0.00187 -2.54798 D14 -3.01528 0.00012 0.00000 0.00564 0.00571 -3.00957 D15 -2.11293 -0.00021 0.00000 -0.02785 -0.02761 -2.14054 D16 2.02086 -0.00012 0.00000 -0.02293 -0.02285 1.99801 D17 -2.09929 -0.00002 0.00000 0.01535 0.01517 -2.08412 D18 -2.56473 0.00010 0.00000 0.01900 0.01901 -2.54572 D19 -1.66238 -0.00023 0.00000 -0.01449 -0.01431 -1.67669 D20 2.47141 -0.00014 0.00000 -0.00956 -0.00955 2.46186 D21 -3.12821 0.00002 0.00000 0.01562 0.01547 -3.11273 D22 2.68955 0.00014 0.00000 0.01926 0.01931 2.70886 D23 -2.69129 -0.00019 0.00000 -0.01422 -0.01401 -2.70530 D24 1.44250 -0.00010 0.00000 -0.00930 -0.00925 1.43325 D25 -3.12997 0.00005 0.00000 0.01594 0.01607 -3.11390 D26 0.55098 0.00063 0.00000 0.06263 0.06265 0.61363 D27 -1.23704 0.00020 0.00000 0.04113 0.04123 -1.19582 D28 -0.29846 -0.00034 0.00000 -0.02632 -0.02620 -0.32466 D29 -2.90070 0.00024 0.00000 0.02038 0.02039 -2.88031 D30 1.59446 -0.00019 0.00000 -0.00113 -0.00104 1.59342 D31 -2.36032 -0.00012 0.00000 0.00626 0.00643 -2.35390 D32 1.32062 0.00046 0.00000 0.05296 0.05301 1.37364 D33 -0.46740 0.00003 0.00000 0.03145 0.03159 -0.43581 D34 -2.01224 -0.00014 0.00000 0.01046 0.01052 -2.00171 D35 1.66871 0.00044 0.00000 0.05716 0.05711 1.72582 D36 -0.11931 0.00001 0.00000 0.03565 0.03568 -0.08363 D37 2.45477 -0.00008 0.00000 0.00483 0.00478 2.45954 D38 1.42196 0.00009 0.00000 0.00919 0.00924 1.43120 D39 2.00308 0.00002 0.00000 -0.00607 -0.00606 1.99702 D40 -1.66932 -0.00019 0.00000 -0.00918 -0.00906 -1.67838 D41 -2.70212 -0.00002 0.00000 -0.00482 -0.00460 -2.70672 D42 -2.12101 -0.00009 0.00000 -0.02008 -0.01990 -2.14090 D43 -2.09944 -0.00006 0.00000 0.01481 0.01461 -2.08483 D44 -3.13224 0.00011 0.00000 0.01917 0.01907 -3.11317 D45 -2.55113 0.00004 0.00000 0.00392 0.00378 -2.54735 D46 -2.56473 0.00002 0.00000 0.01874 0.01860 -2.54614 D47 2.68565 0.00019 0.00000 0.02310 0.02306 2.70871 D48 -3.01642 0.00012 0.00000 0.00784 0.00776 -3.00866 D49 -0.92938 0.00013 0.00000 0.01665 0.01661 -0.91277 D50 2.67912 0.00003 0.00000 0.01597 0.01601 2.69513 D51 1.65200 0.00015 0.00000 0.01613 0.01637 1.66837 D52 2.19971 -0.00002 0.00000 -0.02272 -0.02262 2.17709 D53 -1.44536 -0.00004 0.00000 0.00283 0.00266 -1.44269 D54 -2.47248 0.00008 0.00000 0.00299 0.00303 -2.46946 D55 -1.92477 -0.00009 0.00000 -0.03585 -0.03596 -1.96073 D56 3.05087 0.00006 0.00000 0.02883 0.02864 3.07951 D57 2.02374 0.00018 0.00000 0.02899 0.02900 2.05275 D58 2.57146 0.00001 0.00000 -0.00986 -0.00999 2.56147 D59 -2.77322 -0.00001 0.00000 0.02776 0.02761 -2.74562 D60 2.48284 0.00011 0.00000 0.02792 0.02797 2.51081 D61 3.03055 -0.00006 0.00000 -0.01093 -0.01102 3.01953 D62 2.42654 -0.00010 0.00000 -0.00504 -0.00495 2.42160 D63 -2.41948 0.00008 0.00000 -0.00148 -0.00125 -2.42073 D64 -3.09832 -0.00012 0.00000 -0.02743 -0.02734 -3.12566 D65 1.67703 -0.00013 0.00000 0.00978 0.00967 1.68671 D66 3.11420 0.00005 0.00000 0.01334 0.01336 3.12756 D67 2.43535 -0.00014 0.00000 -0.01261 -0.01272 2.42264 D68 3.09906 0.00011 0.00000 0.02694 0.02687 3.12592 D69 -1.74696 0.00029 0.00000 0.03049 0.03056 -1.71640 D70 -2.42581 0.00009 0.00000 0.00455 0.00448 -2.42133 D71 -2.00674 -0.00003 0.00000 -0.01193 -0.01185 -2.01859 D72 -2.07380 0.00008 0.00000 0.02659 0.02655 -2.04725 D73 2.57533 -0.00003 0.00000 -0.01291 -0.01289 2.56244 D74 3.03470 -0.00019 0.00000 -0.01417 -0.01421 3.02049 D75 2.19680 0.00001 0.00000 -0.01994 -0.01969 2.17711 D76 -1.93548 -0.00007 0.00000 -0.02599 -0.02593 -1.96141 D77 3.04931 0.00010 0.00000 0.02999 0.02985 3.07916 D78 -2.77450 -0.00006 0.00000 0.02873 0.02853 -2.74596 D79 2.67079 0.00014 0.00000 0.02296 0.02305 2.69384 D80 -1.46150 0.00006 0.00000 0.01691 0.01682 -1.44468 D81 2.02289 0.00018 0.00000 0.02996 0.02999 2.05288 D82 2.48226 0.00003 0.00000 0.02870 0.02867 2.51094 D83 1.64436 0.00023 0.00000 0.02293 0.02319 1.66755 D84 -2.48793 0.00014 0.00000 0.01688 0.01696 -2.47097 D85 2.07288 -0.00009 0.00000 -0.02452 -0.02453 2.04835 D86 0.37661 0.00005 0.00000 0.01891 0.01899 0.39561 D87 0.01084 0.00013 0.00000 0.02477 0.02486 0.03570 D88 1.18261 -0.00028 0.00000 -0.01751 -0.01733 1.16528 D89 -1.62998 0.00004 0.00000 0.00820 0.00837 -1.62161 D90 -1.38762 -0.00025 0.00000 -0.01024 -0.01029 -1.39790 D91 -1.75339 -0.00018 0.00000 -0.00438 -0.00442 -1.75781 D92 -0.58162 -0.00059 0.00000 -0.04666 -0.04661 -0.62823 D93 2.88897 -0.00026 0.00000 -0.02095 -0.02091 2.86806 D94 2.30431 0.00015 0.00000 0.02554 0.02535 2.32966 D95 1.93854 0.00023 0.00000 0.03141 0.03122 1.96975 D96 3.11031 -0.00018 0.00000 -0.01088 -0.01098 3.09933 D97 0.29772 0.00014 0.00000 0.01483 0.01472 0.31244 D98 -0.47770 0.00015 0.00000 0.03939 0.03994 -0.43776 D99 -0.12963 0.00008 0.00000 0.04376 0.04398 -0.08564 D100 -1.25971 0.00040 0.00000 0.06048 0.06096 -1.19875 D101 1.55376 0.00007 0.00000 0.03412 0.03450 1.58826 D102 -2.34707 -0.00021 0.00000 -0.00692 -0.00667 -2.35373 D103 -1.99899 -0.00028 0.00000 -0.00254 -0.00262 -2.00161 D104 -3.12907 0.00005 0.00000 0.01418 0.01435 -3.11471 D105 -0.31561 -0.00028 0.00000 -0.01218 -0.01211 -0.32771 D106 1.32624 0.00046 0.00000 0.04827 0.04838 1.37462 D107 1.67432 0.00039 0.00000 0.05265 0.05242 1.72674 D108 0.54424 0.00071 0.00000 0.06936 0.06940 0.61364 D109 -2.92549 0.00038 0.00000 0.04301 0.04294 -2.88255 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.056424 0.001800 NO RMS Displacement 0.011672 0.001200 NO Predicted change in Energy=-4.557716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938493 2.448634 1.662343 2 6 0 -1.181193 1.081502 1.714029 3 1 0 -0.075050 2.842915 2.166580 4 1 0 -1.773793 3.126352 1.638194 5 1 0 -2.159134 0.726825 1.440151 6 6 0 -0.124910 0.178873 1.694721 7 1 0 -0.334650 -0.875988 1.709568 8 1 0 0.790927 0.445243 2.190072 9 6 0 -0.220369 2.676193 -0.216145 10 1 0 -1.135075 2.431983 -0.723627 11 1 0 0.007874 3.727604 -0.213469 12 6 0 0.564213 0.397119 -0.190759 13 1 0 1.388282 -0.294594 -0.183034 14 1 0 -0.311696 0.020804 -0.686199 15 6 0 0.824982 1.761097 -0.237432 16 1 0 1.806745 2.101842 0.040818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389470 0.000000 3 H 1.074824 2.128599 0.000000 4 H 1.075923 2.130337 1.801459 0.000000 5 H 2.122253 1.075720 3.057604 2.438327 0.000000 6 C 2.411386 1.389549 2.705967 3.377816 2.122057 7 H 3.379344 2.132702 3.755861 4.253815 2.443427 8 H 2.698698 2.126194 2.549373 3.751094 3.056883 9 C 2.023908 2.681752 2.392968 2.460557 3.209698 10 H 2.394112 2.787130 3.105772 2.543287 2.939081 11 H 2.459684 3.482957 2.540509 2.639033 4.054018 12 C 3.146558 2.672647 3.456534 4.032376 3.191425 13 H 4.042846 3.477742 4.184016 5.001846 4.032641 14 H 3.435532 2.764453 4.019783 4.145474 2.903938 15 C 2.681734 2.880067 2.785617 3.483608 3.576165 16 H 3.207170 3.573304 2.934144 4.052342 4.424590 6 7 8 9 10 6 C 0.000000 7 H 1.075613 0.000000 8 H 1.074748 1.800960 0.000000 9 C 3.145970 4.042205 3.433619 0.000000 10 H 3.456204 4.183753 4.018242 1.074180 0.000000 11 H 4.031416 5.000845 4.142956 1.075904 1.801452 12 C 2.019296 2.457641 2.392085 2.410476 2.704108 13 H 2.457618 2.624587 2.556525 3.378525 3.754171 14 H 2.393461 2.558215 3.109479 2.698217 2.548163 15 C 2.671880 3.477035 2.761414 1.389465 2.127980 16 H 3.188180 4.029611 2.897499 2.122522 3.057397 11 12 13 14 15 11 H 0.000000 12 C 3.376709 0.000000 13 H 4.252592 1.075926 0.000000 14 H 3.750462 1.074379 1.800716 0.000000 15 C 2.129646 1.389466 2.132166 2.126510 0.000000 16 H 2.437971 2.122167 2.442975 3.057296 1.075820 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 -0.984958 1.203316 0.249768 2 6 0 -1.412866 -0.008247 -0.279040 3 1 0 -0.835552 1.283664 1.311120 4 1 0 -1.310130 2.118587 -0.212998 5 1 0 -1.805246 -0.016949 -1.280606 6 6 0 -0.969767 -1.207979 0.264240 7 1 0 -1.292333 -2.135027 -0.175618 8 1 0 -0.807186 -1.265513 1.325060 9 6 0 0.976141 1.209795 -0.250484 10 1 0 0.828040 1.288059 -1.311523 11 1 0 1.294309 2.127232 0.212817 12 6 0 0.979004 -1.200637 -0.264716 13 1 0 1.308576 -2.125177 0.175993 14 1 0 0.818788 -1.260049 -1.325419 15 6 0 1.412424 0.001923 0.279906 16 1 0 1.800870 -0.003853 1.283133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929086 4.0304566 2.4724205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7467881914 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) = -231.619296839 A.U. after 11 cycles Convg = 0.8979D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125324 -0.000325736 0.000356628 2 6 0.000244395 0.000706047 0.000223829 3 1 -0.000279126 -0.000327229 -0.000269611 4 1 -0.000052124 0.000015644 -0.000045371 5 1 -0.000044211 -0.000002852 -0.000012844 6 6 0.000782500 0.000344375 -0.000203420 7 1 -0.000370024 -0.000171325 -0.000227141 8 1 -0.000340070 -0.000284060 0.000036855 9 6 0.000759180 -0.000022270 -0.000144271 10 1 -0.000002360 -0.000142395 0.000097424 11 1 -0.000103399 0.000105976 0.000024097 12 6 -0.000083332 -0.000415629 0.000335361 13 1 0.000184441 0.000150757 0.000291333 14 1 0.000163547 0.000003847 -0.000114326 15 6 -0.000966861 0.000359584 -0.000203397 16 1 -0.000017878 0.000005265 -0.000145145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966861 RMS 0.000308236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000321478 RMS 0.000064386 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02368 0.00197 0.00602 0.00720 0.00754 Eigenvalues --- 0.00824 0.00866 0.00976 0.01119 0.01216 Eigenvalues --- 0.01232 0.01256 0.01280 0.01361 0.01452 Eigenvalues --- 0.01538 0.01638 0.01822 0.02008 0.02072 Eigenvalues --- 0.02989 0.03336 0.03541 0.04334 0.05397 Eigenvalues --- 0.05719 0.06294 0.07225 0.18745 0.23170 Eigenvalues --- 0.23878 0.26225 0.26281 0.28221 0.28526 Eigenvalues --- 0.28878 0.31282 0.31893 0.31969 0.33565 Eigenvalues --- 0.39090 0.40329 Eigenvectors required to have negative eigenvalues: R20 R4 R24 R17 R6 1 -0.30699 0.30497 -0.20548 0.20498 0.20002 R21 R22 D32 R10 D3 1 -0.18461 -0.12619 0.12247 0.11857 0.11768 RFO step: Lambda0=4.981747844D-06 Lambda=-4.89231393D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00605128 RMS(Int)= 0.00005281 Iteration 2 RMS(Cart)= 0.00002654 RMS(Int)= 0.00003020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62572 -0.00028 0.00000 0.00021 0.00025 2.62596 R2 2.03112 -0.00032 0.00000 -0.00100 -0.00099 2.03013 R3 2.03320 0.00000 0.00000 0.00013 0.00014 2.03334 R4 3.82463 0.00012 0.00000 -0.00568 -0.00567 3.81896 R5 4.52422 0.00003 0.00000 -0.00284 -0.00282 4.52140 R6 4.64813 0.00009 0.00000 -0.00466 -0.00464 4.64349 R7 5.06774 -0.00009 0.00000 -0.00865 -0.00867 5.05907 R8 2.03282 0.00004 0.00000 0.00031 0.00031 2.03312 R9 2.62587 0.00006 0.00000 0.00017 0.00025 2.62611 R10 5.06778 -0.00004 0.00000 -0.00798 -0.00799 5.05979 R11 5.26691 -0.00010 0.00000 -0.01667 -0.01669 5.25023 R12 5.05057 -0.00001 0.00000 0.00557 0.00550 5.05607 R13 5.22406 0.00006 0.00000 0.01931 0.01928 5.24334 R14 5.44254 -0.00009 0.00000 -0.00224 -0.00225 5.44029 R15 4.52205 -0.00007 0.00000 0.00080 0.00081 4.52286 R16 5.26405 -0.00015 0.00000 -0.01301 -0.01302 5.25104 R17 4.64978 0.00008 0.00000 -0.00644 -0.00643 4.64335 R18 2.03261 0.00021 0.00000 0.00051 0.00054 2.03315 R19 2.03098 -0.00025 0.00000 -0.00095 -0.00094 2.03004 R20 3.81592 -0.00009 0.00000 -0.00009 -0.00011 3.81580 R21 4.64422 -0.00008 0.00000 -0.00374 -0.00373 4.64049 R22 4.52299 -0.00001 0.00000 -0.00297 -0.00295 4.52004 R23 5.04912 -0.00004 0.00000 0.00739 0.00732 5.05645 R24 4.64427 -0.00002 0.00000 -0.00229 -0.00227 4.64200 R25 4.52039 -0.00008 0.00000 -0.00142 -0.00140 4.51899 R26 5.21832 0.00008 0.00000 0.02469 0.02465 5.24297 R27 2.02991 -0.00002 0.00000 0.00004 0.00004 2.02995 R28 2.03316 0.00001 0.00000 0.00021 0.00021 2.03337 R29 2.62571 -0.00028 0.00000 0.00001 0.00005 2.62576 R30 2.03321 0.00006 0.00000 0.00003 0.00007 2.03327 R31 2.03028 -0.00007 0.00000 -0.00007 -0.00006 2.03023 R32 2.62571 0.00010 0.00000 0.00000 0.00008 2.62579 R33 2.03301 -0.00005 0.00000 0.00011 0.00011 2.03312 A1 2.07579 -0.00004 0.00000 -0.00105 -0.00104 2.07475 A2 2.07716 0.00000 0.00000 -0.00026 -0.00027 2.07689 A3 2.22331 0.00001 0.00000 -0.00085 -0.00091 2.22240 A4 1.98574 0.00004 0.00000 0.00072 0.00072 1.98646 A5 2.13655 0.00000 0.00000 0.00494 0.00491 2.14146 A6 1.42826 0.00003 0.00000 0.00749 0.00751 1.43577 A7 1.48897 0.00000 0.00000 0.00291 0.00293 1.49190 A8 1.52484 -0.00003 0.00000 -0.00486 -0.00484 1.51999 A9 2.28645 -0.00007 0.00000 0.00071 0.00070 2.28715 A10 0.76002 -0.00001 0.00000 0.00066 0.00066 0.76068 A11 0.85821 -0.00007 0.00000 0.00107 0.00109 0.85930 A12 0.85004 -0.00004 0.00000 0.00167 0.00168 0.85173 A13 2.06432 0.00000 0.00000 -0.00153 -0.00153 2.06279 A14 2.10116 0.00000 0.00000 0.00144 0.00141 2.10256 A15 1.68240 0.00003 0.00000 -0.00244 -0.00247 1.67993 A16 1.86532 0.00002 0.00000 0.00107 0.00102 1.86635 A17 2.06389 0.00000 0.00000 -0.00079 -0.00076 2.06313 A18 1.91615 -0.00001 0.00000 -0.00688 -0.00689 1.90926 A19 1.52290 -0.00001 0.00000 -0.00790 -0.00790 1.51501 A20 1.90479 -0.00002 0.00000 0.00334 0.00333 1.90812 A21 1.50913 -0.00001 0.00000 0.00425 0.00427 1.51341 A22 2.13951 -0.00004 0.00000 -0.00276 -0.00277 2.13674 A23 1.67490 -0.00004 0.00000 0.00396 0.00393 1.67883 A24 1.86504 -0.00005 0.00000 0.00130 0.00125 1.86629 A25 0.93394 -0.00001 0.00000 0.00110 0.00112 0.93506 A26 1.03626 -0.00002 0.00000 0.00126 0.00128 1.03753 A27 1.03554 -0.00002 0.00000 0.00215 0.00216 1.03770 A28 0.95370 -0.00003 0.00000 0.00258 0.00259 0.95629 A29 0.76919 -0.00005 0.00000 0.00117 0.00118 0.77036 A30 0.77151 -0.00001 0.00000 -0.00092 -0.00090 0.77061 A31 2.08132 -0.00002 0.00000 -0.00349 -0.00351 2.07780 A32 2.07187 -0.00001 0.00000 0.00236 0.00239 2.07426 A33 2.21906 0.00003 0.00000 0.00330 0.00317 2.22224 A34 1.98544 0.00001 0.00000 0.00068 0.00068 1.98612 A35 1.51244 -0.00001 0.00000 0.00573 0.00582 1.51825 A36 1.50449 -0.00003 0.00000 -0.00960 -0.00956 1.49493 A37 2.29169 -0.00001 0.00000 -0.00304 -0.00313 2.28856 A38 1.44569 0.00003 0.00000 -0.00830 -0.00826 1.43743 A39 2.14284 0.00006 0.00000 -0.00130 -0.00140 2.14145 A40 0.76016 0.00002 0.00000 0.00069 0.00069 0.76086 A41 0.85352 0.00005 0.00000 -0.00088 -0.00086 0.85266 A42 0.85991 -0.00001 0.00000 -0.00048 -0.00045 0.85947 A43 0.85863 -0.00012 0.00000 0.00049 0.00050 0.85913 A44 0.85022 -0.00006 0.00000 0.00137 0.00138 0.85160 A45 2.28541 -0.00007 0.00000 0.00177 0.00175 2.28716 A46 0.76004 -0.00006 0.00000 0.00056 0.00056 0.76060 A47 2.13882 -0.00010 0.00000 0.00171 0.00168 2.14050 A48 1.48725 0.00006 0.00000 0.00486 0.00487 1.49213 A49 1.43037 -0.00002 0.00000 0.00456 0.00458 1.43495 A50 1.52405 -0.00002 0.00000 -0.00402 -0.00400 1.52005 A51 2.22309 -0.00001 0.00000 -0.00092 -0.00097 2.22212 A52 1.98667 0.00001 0.00000 -0.00022 -0.00021 1.98646 A53 2.07565 -0.00005 0.00000 -0.00069 -0.00068 2.07497 A54 2.07606 0.00006 0.00000 0.00118 0.00117 2.07723 A55 0.85359 0.00005 0.00000 -0.00125 -0.00123 0.85236 A56 0.85978 -0.00003 0.00000 -0.00009 -0.00005 0.85973 A57 2.29122 0.00000 0.00000 -0.00338 -0.00344 2.28777 A58 0.76047 0.00000 0.00000 0.00042 0.00042 0.76090 A59 1.51230 -0.00001 0.00000 0.00512 0.00520 1.51750 A60 1.44743 0.00002 0.00000 -0.00963 -0.00959 1.43784 A61 2.21822 0.00004 0.00000 0.00419 0.00404 2.22226 A62 1.50394 -0.00001 0.00000 -0.00974 -0.00970 1.49424 A63 2.14514 0.00001 0.00000 -0.00294 -0.00304 2.14210 A64 1.98510 0.00005 0.00000 0.00041 0.00040 1.98550 A65 2.08014 0.00002 0.00000 -0.00127 -0.00128 2.07886 A66 2.07299 -0.00008 0.00000 0.00081 0.00084 2.07384 A67 0.93447 -0.00003 0.00000 0.00063 0.00064 0.93511 A68 1.03713 -0.00004 0.00000 0.00056 0.00058 1.03770 A69 1.67545 -0.00002 0.00000 0.00335 0.00330 1.67876 A70 1.91311 -0.00001 0.00000 -0.00343 -0.00344 1.90967 A71 0.76962 -0.00010 0.00000 0.00070 0.00071 0.77033 A72 0.77178 -0.00003 0.00000 -0.00102 -0.00101 0.77077 A73 2.13549 -0.00002 0.00000 0.00176 0.00174 2.13724 A74 1.03681 -0.00007 0.00000 0.00072 0.00074 1.03755 A75 0.95504 -0.00005 0.00000 0.00122 0.00123 0.95627 A76 1.86670 -0.00009 0.00000 -0.00064 -0.00071 1.86600 A77 1.51941 0.00005 0.00000 -0.00400 -0.00399 1.51542 A78 1.68249 0.00005 0.00000 -0.00221 -0.00222 1.68027 A79 1.90176 -0.00002 0.00000 0.00667 0.00666 1.90842 A80 1.86616 0.00001 0.00000 0.00063 0.00059 1.86675 A81 1.50557 0.00003 0.00000 0.00815 0.00816 1.51373 A82 2.09995 0.00008 0.00000 0.00294 0.00290 2.10285 A83 2.06463 -0.00004 0.00000 -0.00189 -0.00188 2.06275 A84 2.06406 -0.00004 0.00000 -0.00104 -0.00101 2.06305 D1 2.86531 -0.00001 0.00000 0.00524 0.00526 2.87057 D2 -0.62872 -0.00002 0.00000 0.00230 0.00229 -0.62643 D3 -1.39720 -0.00001 0.00000 0.00706 0.00705 -1.39015 D4 -1.75690 0.00000 0.00000 0.01036 0.01037 -1.74653 D5 0.30944 -0.00002 0.00000 0.00609 0.00609 0.31553 D6 3.09860 -0.00003 0.00000 0.00315 0.00313 3.10172 D7 2.33012 -0.00002 0.00000 0.00791 0.00789 2.33800 D8 1.97042 -0.00001 0.00000 0.01121 0.01121 1.98162 D9 -1.62715 0.00001 0.00000 0.01460 0.01461 -1.61254 D10 1.16201 -0.00001 0.00000 0.01165 0.01164 1.17365 D11 0.39352 0.00000 0.00000 0.01642 0.01640 0.40993 D12 0.03383 0.00001 0.00000 0.01972 0.01972 0.05355 D13 -2.54798 -0.00004 0.00000 -0.00133 -0.00135 -2.54932 D14 -3.00957 0.00000 0.00000 0.00100 0.00099 -3.00858 D15 -2.14054 -0.00008 0.00000 -0.01302 -0.01301 -2.15355 D16 1.99801 -0.00002 0.00000 -0.01229 -0.01228 1.98573 D17 -2.08412 -0.00002 0.00000 0.01136 0.01134 -2.07278 D18 -2.54572 0.00002 0.00000 0.01369 0.01367 -2.53205 D19 -1.67669 -0.00006 0.00000 -0.00033 -0.00033 -1.67702 D20 2.46186 0.00000 0.00000 0.00040 0.00040 2.46227 D21 -3.11273 -0.00006 0.00000 0.01177 0.01176 -3.10097 D22 2.70886 -0.00001 0.00000 0.01410 0.01409 2.72295 D23 -2.70530 -0.00010 0.00000 0.00008 0.00009 -2.70520 D24 1.43325 -0.00003 0.00000 0.00081 0.00083 1.43408 D25 -3.11390 0.00002 0.00000 0.00906 0.00910 -3.10480 D26 0.61363 0.00007 0.00000 0.00966 0.00969 0.62332 D27 -1.19582 0.00000 0.00000 0.01717 0.01721 -1.17861 D28 -0.32466 0.00000 0.00000 0.00597 0.00599 -0.31867 D29 -2.88031 0.00005 0.00000 0.00657 0.00657 -2.87374 D30 1.59342 -0.00001 0.00000 0.01407 0.01409 1.60751 D31 -2.35390 0.00004 0.00000 0.01193 0.01197 -2.34193 D32 1.37364 0.00009 0.00000 0.01253 0.01256 1.38619 D33 -0.43581 0.00002 0.00000 0.02003 0.02008 -0.41574 D34 -2.00171 0.00004 0.00000 0.01492 0.01495 -1.98676 D35 1.72582 0.00009 0.00000 0.01552 0.01553 1.74135 D36 -0.08363 0.00003 0.00000 0.02302 0.02306 -0.06057 D37 2.45954 0.00000 0.00000 0.00297 0.00297 2.46252 D38 1.43120 -0.00001 0.00000 0.00308 0.00309 1.43429 D39 1.99702 -0.00004 0.00000 -0.01129 -0.01129 1.98574 D40 -1.67838 -0.00003 0.00000 0.00160 0.00160 -1.67678 D41 -2.70672 -0.00004 0.00000 0.00170 0.00172 -2.70501 D42 -2.14090 -0.00007 0.00000 -0.01266 -0.01266 -2.15356 D43 -2.08483 -0.00003 0.00000 0.01221 0.01219 -2.07264 D44 -3.11317 -0.00004 0.00000 0.01231 0.01230 -3.10087 D45 -2.54735 -0.00006 0.00000 -0.00206 -0.00207 -2.54943 D46 -2.54614 -0.00001 0.00000 0.01415 0.01413 -2.53201 D47 2.70871 -0.00002 0.00000 0.01425 0.01425 2.72295 D48 -3.00866 -0.00005 0.00000 -0.00012 -0.00013 -3.00879 D49 -0.91277 0.00000 0.00000 0.00882 0.00881 -0.90396 D50 2.69513 0.00003 0.00000 0.00794 0.00794 2.70307 D51 1.66837 0.00004 0.00000 0.00671 0.00673 1.67510 D52 2.17709 -0.00009 0.00000 -0.01732 -0.01727 2.15982 D53 -1.44269 0.00004 0.00000 0.00624 0.00622 -1.43648 D54 -2.46946 0.00004 0.00000 0.00500 0.00500 -2.46445 D55 -1.96073 -0.00009 0.00000 -0.01902 -0.01900 -1.97973 D56 3.07951 0.00004 0.00000 0.01698 0.01696 3.09646 D57 2.05275 0.00004 0.00000 0.01574 0.01574 2.06849 D58 2.56147 -0.00009 0.00000 -0.00828 -0.00826 2.55321 D59 -2.74562 0.00005 0.00000 0.01755 0.01753 -2.72809 D60 2.51081 0.00005 0.00000 0.01632 0.01631 2.52712 D61 3.01953 -0.00008 0.00000 -0.00771 -0.00769 3.01184 D62 2.42160 0.00001 0.00000 -0.00179 -0.00178 2.41982 D63 -2.42073 0.00004 0.00000 0.00059 0.00059 -2.42014 D64 -3.12566 -0.00003 0.00000 -0.01439 -0.01439 -3.14005 D65 1.68671 0.00006 0.00000 0.00964 0.00964 1.69634 D66 3.12756 0.00008 0.00000 0.01201 0.01200 3.13957 D67 2.42264 0.00002 0.00000 -0.00296 -0.00297 2.41966 D68 3.12592 0.00007 0.00000 0.01379 0.01379 3.13971 D69 -1.71640 0.00009 0.00000 0.01617 0.01615 -1.70025 D70 -2.42133 0.00003 0.00000 0.00119 0.00118 -2.42015 D71 -2.01859 -0.00001 0.00000 -0.00926 -0.00926 -2.02785 D72 -2.04725 -0.00001 0.00000 0.01504 0.01503 -2.03221 D73 2.56244 -0.00009 0.00000 -0.01039 -0.01037 2.55207 D74 3.02049 -0.00012 0.00000 -0.00973 -0.00971 3.01079 D75 2.17711 -0.00006 0.00000 -0.01838 -0.01834 2.15877 D76 -1.96141 -0.00009 0.00000 -0.01917 -0.01914 -1.98055 D77 3.07916 0.00004 0.00000 0.01721 0.01719 3.09636 D78 -2.74596 0.00001 0.00000 0.01787 0.01785 -2.72811 D79 2.69384 0.00007 0.00000 0.00923 0.00922 2.70306 D80 -1.44468 0.00004 0.00000 0.00843 0.00842 -1.43626 D81 2.05288 0.00004 0.00000 0.01558 0.01558 2.06846 D82 2.51094 0.00000 0.00000 0.01624 0.01624 2.52717 D83 1.66755 0.00006 0.00000 0.00759 0.00761 1.67516 D84 -2.47097 0.00004 0.00000 0.00680 0.00680 -2.46417 D85 2.04835 -0.00008 0.00000 -0.01620 -0.01619 2.03217 D86 0.39561 -0.00007 0.00000 0.01400 0.01399 0.40960 D87 0.03570 -0.00003 0.00000 0.01754 0.01755 0.05325 D88 1.16528 -0.00009 0.00000 0.00798 0.00797 1.17324 D89 -1.62161 -0.00006 0.00000 0.00816 0.00817 -1.61344 D90 -1.39790 0.00000 0.00000 0.00865 0.00864 -1.38926 D91 -1.75781 0.00004 0.00000 0.01220 0.01220 -1.74560 D92 -0.62823 -0.00001 0.00000 0.00264 0.00262 -0.62561 D93 2.86806 0.00001 0.00000 0.00282 0.00283 2.87089 D94 2.32966 -0.00005 0.00000 0.00822 0.00820 2.33786 D95 1.96975 -0.00001 0.00000 0.01177 0.01176 1.98152 D96 3.09933 -0.00007 0.00000 0.00221 0.00218 3.10151 D97 0.31244 -0.00004 0.00000 0.00239 0.00238 0.31483 D98 -0.43776 0.00010 0.00000 0.02247 0.02252 -0.41524 D99 -0.08564 0.00007 0.00000 0.02565 0.02568 -0.05997 D100 -1.19875 0.00008 0.00000 0.02049 0.02054 -1.17820 D101 1.58826 0.00006 0.00000 0.02014 0.02016 1.60842 D102 -2.35373 0.00007 0.00000 0.01231 0.01236 -2.34137 D103 -2.00161 0.00004 0.00000 0.01550 0.01551 -1.98610 D104 -3.11471 0.00005 0.00000 0.01034 0.01038 -3.10434 D105 -0.32771 0.00003 0.00000 0.00999 0.01000 -0.31771 D106 1.37462 0.00008 0.00000 0.01227 0.01230 1.38692 D107 1.72674 0.00005 0.00000 0.01546 0.01546 1.74219 D108 0.61364 0.00006 0.00000 0.01030 0.01032 0.62395 D109 -2.88255 0.00004 0.00000 0.00995 0.00994 -2.87261 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.029254 0.001800 NO RMS Displacement 0.006051 0.001200 NO Predicted change in Energy=-2.243468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931544 2.451030 1.663579 2 6 0 -1.180696 1.084901 1.714591 3 1 0 -0.064364 2.839284 2.164954 4 1 0 -1.763865 3.132674 1.644345 5 1 0 -2.160564 0.736362 1.439093 6 6 0 -0.129940 0.175701 1.692859 7 1 0 -0.350131 -0.877406 1.698819 8 1 0 0.785818 0.429889 2.193646 9 6 0 -0.226870 2.674674 -0.217238 10 1 0 -1.142626 2.423718 -0.719555 11 1 0 -0.004046 3.727360 -0.220219 12 6 0 0.570791 0.398011 -0.187797 13 1 0 1.400652 -0.286633 -0.170932 14 1 0 -0.298543 0.012274 -0.687488 15 6 0 0.822061 1.763655 -0.238919 16 1 0 1.802526 2.110909 0.036075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389599 0.000000 3 H 1.074299 2.127647 0.000000 4 H 1.075996 2.130351 1.801503 0.000000 5 H 2.121549 1.075881 3.056667 2.437583 0.000000 6 C 2.412581 1.389679 2.705892 3.378721 2.121833 7 H 3.379019 2.130900 3.756691 4.252335 2.439134 8 H 2.704684 2.127372 2.555155 3.756017 3.056868 9 C 2.020905 2.677523 2.393396 2.457155 3.199947 10 H 2.392620 2.778300 3.107368 2.544913 2.922863 11 H 2.457228 3.480027 2.545853 2.631960 4.043508 12 C 3.146346 2.675557 3.449445 4.035560 3.197116 13 H 4.037248 3.478457 4.168212 5.000106 4.039921 14 H 3.446120 2.774655 4.022842 4.161912 2.917837 15 C 2.677147 2.878879 2.778729 3.479642 3.573109 16 H 3.199937 3.573475 2.923686 4.043474 4.423112 6 7 8 9 10 6 C 0.000000 7 H 1.075896 0.000000 8 H 1.074250 1.801181 0.000000 9 C 3.146861 4.037789 3.446297 0.000000 10 H 3.449472 4.168213 4.022561 1.074203 0.000000 11 H 4.036087 5.000635 4.162205 1.076014 1.801440 12 C 2.019235 2.456442 2.391344 2.412535 2.705929 13 H 2.455643 2.628730 2.546106 3.379395 3.757027 14 H 2.391900 2.547283 3.106634 2.704561 2.555106 15 C 2.675756 3.479089 2.774458 1.389490 2.127602 16 H 3.197559 4.040875 2.917985 2.121426 3.056591 11 12 13 14 15 11 H 0.000000 12 C 3.378765 0.000000 13 H 4.252969 1.075961 0.000000 14 H 3.755920 1.074349 1.800955 0.000000 15 C 2.130479 1.389508 2.131448 2.127041 0.000000 16 H 2.437684 2.121629 2.439786 3.056518 1.075880 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 0.974705 1.208477 -0.256081 2 6 0 1.412344 0.002627 0.278132 3 1 0 0.822027 1.280883 -1.317008 4 1 0 1.295875 2.128372 0.200439 5 1 0 1.802945 0.002829 1.280605 6 6 0 0.978884 -1.204100 -0.257712 7 1 0 1.305016 -2.123950 0.195132 8 1 0 0.823832 -1.274271 -1.318395 9 6 0 -0.980245 1.204357 0.255984 10 1 0 -0.827038 1.277591 1.316680 11 1 0 -1.305362 2.122903 -0.200501 12 6 0 -0.973481 -1.208168 0.257620 13 1 0 -1.294625 -2.130049 -0.194811 14 1 0 -0.818713 -1.277501 1.318500 15 6 0 -1.412301 -0.003479 -0.278004 16 1 0 -1.803401 -0.005087 -1.280280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894535 4.0347608 2.4719946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7539604549 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) = -231.619321117 A.U. after 13 cycles Convg = 0.3607D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190157 -0.000421857 0.000133088 2 6 0.000235626 0.000294537 0.000005211 3 1 0.000008175 -0.000027711 -0.000104196 4 1 -0.000002568 0.000000000 0.000007855 5 1 0.000031232 -0.000023786 0.000060742 6 6 -0.000080091 0.000256881 -0.000108924 7 1 -0.000092205 -0.000050574 -0.000050965 8 1 -0.000032287 -0.000010576 0.000080546 9 6 0.000331671 -0.000199007 0.000000667 10 1 -0.000023212 -0.000039795 0.000020360 11 1 0.000026832 -0.000029051 -0.000017289 12 6 -0.000273357 -0.000054566 0.000021867 13 1 0.000142198 0.000152869 0.000003885 14 1 0.000043485 0.000014523 0.000004909 15 6 -0.000112386 0.000158891 -0.000030099 16 1 -0.000012957 -0.000020777 -0.000027657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421857 RMS 0.000130285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246207 RMS 0.000035554 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02356 0.00170 0.00600 0.00710 0.00754 Eigenvalues --- 0.00830 0.00866 0.00977 0.01119 0.01216 Eigenvalues --- 0.01233 0.01255 0.01280 0.01360 0.01455 Eigenvalues --- 0.01538 0.01638 0.01821 0.02008 0.02071 Eigenvalues --- 0.02987 0.03335 0.03542 0.04333 0.05392 Eigenvalues --- 0.05711 0.06294 0.07218 0.18734 0.23151 Eigenvalues --- 0.23870 0.26207 0.26273 0.28205 0.28501 Eigenvalues --- 0.28864 0.31280 0.31882 0.31968 0.33552 Eigenvalues --- 0.39090 0.40329 Eigenvectors required to have negative eigenvalues: R20 R4 R24 R17 R6 1 -0.30899 0.30361 -0.20714 0.20310 0.19878 R21 R22 D32 D106 D3 1 -0.18634 -0.12804 0.12657 0.11960 0.11906 RFO step: Lambda0=6.278513899D-07 Lambda=-3.40175321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124474 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62596 -0.00025 0.00000 -0.00049 -0.00049 2.62547 R2 2.03013 -0.00001 0.00000 -0.00030 -0.00030 2.02983 R3 2.03334 -0.00003 0.00000 -0.00003 -0.00003 2.03331 R4 3.81896 0.00007 0.00000 -0.00144 -0.00144 3.81752 R5 4.52140 0.00001 0.00000 -0.00104 -0.00104 4.52036 R6 4.64349 0.00005 0.00000 -0.00015 -0.00015 4.64334 R7 5.05907 -0.00004 0.00000 -0.00053 -0.00053 5.05855 R8 2.03312 -0.00004 0.00000 -0.00004 -0.00004 2.03308 R9 2.62611 -0.00015 0.00000 -0.00073 -0.00073 2.62538 R10 5.05979 -0.00007 0.00000 -0.00221 -0.00221 5.05757 R11 5.25023 -0.00006 0.00000 -0.00403 -0.00403 5.24620 R12 5.05607 -0.00005 0.00000 0.00254 0.00253 5.05860 R13 5.24334 -0.00001 0.00000 0.00388 0.00387 5.24721 R14 5.44029 -0.00001 0.00000 0.00053 0.00053 5.44082 R15 4.52286 -0.00003 0.00000 -0.00256 -0.00256 4.52030 R16 5.25104 -0.00007 0.00000 -0.00354 -0.00354 5.24750 R17 4.64335 0.00005 0.00000 -0.00064 -0.00064 4.64271 R18 2.03315 0.00005 0.00000 0.00018 0.00018 2.03333 R19 2.03004 0.00000 0.00000 0.00004 0.00004 2.03008 R20 3.81580 0.00000 0.00000 0.00233 0.00233 3.81813 R21 4.64049 0.00004 0.00000 0.00399 0.00399 4.64449 R22 4.52004 -0.00002 0.00000 -0.00024 -0.00024 4.51980 R23 5.05645 -0.00005 0.00000 0.00212 0.00212 5.05857 R24 4.64200 0.00001 0.00000 0.00091 0.00091 4.64291 R25 4.51899 0.00001 0.00000 0.00204 0.00204 4.52103 R26 5.24297 -0.00001 0.00000 0.00513 0.00513 5.24809 R27 2.02995 0.00002 0.00000 0.00011 0.00011 2.03006 R28 2.03337 -0.00005 0.00000 -0.00006 -0.00006 2.03331 R29 2.62576 -0.00020 0.00000 -0.00008 -0.00008 2.62567 R30 2.03327 -0.00001 0.00000 0.00008 0.00008 2.03335 R31 2.03023 -0.00004 0.00000 -0.00031 -0.00031 2.02992 R32 2.62579 -0.00006 0.00000 -0.00058 -0.00058 2.62521 R33 2.03312 -0.00003 0.00000 -0.00006 -0.00006 2.03306 A1 2.07475 0.00004 0.00000 0.00015 0.00015 2.07491 A2 2.07689 -0.00001 0.00000 0.00012 0.00012 2.07701 A3 2.22240 0.00000 0.00000 -0.00035 -0.00036 2.22205 A4 1.98646 -0.00002 0.00000 0.00005 0.00005 1.98651 A5 2.14146 -0.00005 0.00000 -0.00034 -0.00034 2.14111 A6 1.43577 -0.00005 0.00000 0.00021 0.00021 1.43598 A7 1.49190 0.00000 0.00000 0.00120 0.00120 1.49310 A8 1.51999 0.00002 0.00000 -0.00038 -0.00038 1.51961 A9 2.28715 -0.00003 0.00000 0.00046 0.00046 2.28761 A10 0.76068 -0.00002 0.00000 0.00012 0.00012 0.76080 A11 0.85930 -0.00002 0.00000 0.00001 0.00001 0.85931 A12 0.85173 -0.00006 0.00000 -0.00003 -0.00003 0.85170 A13 2.06279 0.00002 0.00000 0.00000 0.00000 2.06278 A14 2.10256 -0.00001 0.00000 0.00044 0.00044 2.10301 A15 1.67993 -0.00001 0.00000 -0.00057 -0.00057 1.67936 A16 1.86635 -0.00001 0.00000 0.00023 0.00023 1.86657 A17 2.06313 0.00000 0.00000 -0.00022 -0.00022 2.06291 A18 1.90926 0.00002 0.00000 -0.00011 -0.00011 1.90915 A19 1.51501 0.00001 0.00000 -0.00037 -0.00037 1.51463 A20 1.90812 0.00000 0.00000 0.00135 0.00135 1.90947 A21 1.51341 0.00000 0.00000 0.00164 0.00164 1.51505 A22 2.13674 0.00000 0.00000 0.00056 0.00056 2.13730 A23 1.67883 -0.00005 0.00000 0.00066 0.00066 1.67949 A24 1.86629 -0.00003 0.00000 0.00009 0.00008 1.86637 A25 0.93506 -0.00005 0.00000 -0.00014 -0.00014 0.93492 A26 1.03753 -0.00004 0.00000 0.00022 0.00022 1.03775 A27 1.03770 -0.00004 0.00000 -0.00008 -0.00008 1.03761 A28 0.95629 -0.00004 0.00000 0.00031 0.00031 0.95660 A29 0.77036 -0.00002 0.00000 0.00012 0.00012 0.77048 A30 0.77061 -0.00001 0.00000 -0.00018 -0.00018 0.77043 A31 2.07780 -0.00002 0.00000 -0.00061 -0.00061 2.07719 A32 2.07426 0.00002 0.00000 0.00026 0.00026 2.07451 A33 2.22224 0.00002 0.00000 -0.00004 -0.00005 2.22218 A34 1.98612 -0.00001 0.00000 0.00053 0.00053 1.98666 A35 1.51825 0.00001 0.00000 0.00147 0.00148 1.51973 A36 1.49493 -0.00002 0.00000 -0.00241 -0.00241 1.49253 A37 2.28856 -0.00002 0.00000 -0.00128 -0.00129 2.28728 A38 1.43743 -0.00001 0.00000 -0.00157 -0.00157 1.43587 A39 2.14145 0.00000 0.00000 -0.00030 -0.00031 2.14114 A40 0.76086 -0.00001 0.00000 -0.00017 -0.00017 0.76069 A41 0.85266 -0.00003 0.00000 -0.00120 -0.00120 0.85146 A42 0.85947 0.00000 0.00000 -0.00010 -0.00010 0.85937 A43 0.85913 -0.00003 0.00000 0.00033 0.00033 0.85946 A44 0.85160 -0.00006 0.00000 0.00022 0.00022 0.85182 A45 2.28716 -0.00004 0.00000 0.00096 0.00096 2.28812 A46 0.76060 -0.00002 0.00000 0.00021 0.00021 0.76082 A47 2.14050 -0.00003 0.00000 0.00052 0.00052 2.14102 A48 1.49213 0.00000 0.00000 0.00132 0.00132 1.49345 A49 1.43495 -0.00003 0.00000 0.00097 0.00097 1.43591 A50 1.52005 0.00002 0.00000 -0.00014 -0.00014 1.51992 A51 2.22212 0.00000 0.00000 0.00046 0.00046 2.22257 A52 1.98646 -0.00001 0.00000 0.00006 0.00006 1.98652 A53 2.07497 0.00004 0.00000 -0.00047 -0.00047 2.07450 A54 2.07723 -0.00002 0.00000 -0.00027 -0.00027 2.07696 A55 0.85236 -0.00002 0.00000 -0.00063 -0.00063 0.85173 A56 0.85973 -0.00002 0.00000 -0.00053 -0.00053 0.85920 A57 2.28777 0.00000 0.00000 0.00050 0.00049 2.28826 A58 0.76090 0.00000 0.00000 -0.00007 -0.00007 0.76083 A59 1.51750 0.00004 0.00000 0.00298 0.00298 1.52048 A60 1.43784 -0.00001 0.00000 -0.00282 -0.00282 1.43503 A61 2.22226 0.00001 0.00000 0.00022 0.00021 2.22247 A62 1.49424 0.00000 0.00000 -0.00068 -0.00067 1.49357 A63 2.14210 0.00000 0.00000 -0.00176 -0.00176 2.14034 A64 1.98550 0.00001 0.00000 0.00090 0.00090 1.98641 A65 2.07886 -0.00006 0.00000 -0.00212 -0.00211 2.07674 A66 2.07384 0.00003 0.00000 0.00120 0.00120 2.07503 A67 0.93511 -0.00007 0.00000 -0.00027 -0.00027 0.93484 A68 1.03770 -0.00006 0.00000 -0.00028 -0.00028 1.03742 A69 1.67876 -0.00006 0.00000 0.00069 0.00069 1.67945 A70 1.90967 0.00002 0.00000 0.00003 0.00003 1.90970 A71 0.77033 -0.00003 0.00000 0.00009 0.00009 0.77042 A72 0.77077 -0.00002 0.00000 -0.00046 -0.00046 0.77031 A73 2.13724 -0.00001 0.00000 0.00072 0.00072 2.13796 A74 1.03755 -0.00005 0.00000 0.00004 0.00004 1.03758 A75 0.95627 -0.00005 0.00000 0.00009 0.00009 0.95636 A76 1.86600 -0.00004 0.00000 0.00034 0.00034 1.86634 A77 1.51542 0.00001 0.00000 -0.00010 -0.00010 1.51532 A78 1.68027 -0.00004 0.00000 -0.00125 -0.00125 1.67901 A79 1.90842 0.00001 0.00000 0.00157 0.00157 1.90999 A80 1.86675 -0.00003 0.00000 -0.00080 -0.00081 1.86594 A81 1.51373 0.00001 0.00000 0.00187 0.00187 1.51560 A82 2.10285 -0.00004 0.00000 0.00007 0.00007 2.10292 A83 2.06275 0.00002 0.00000 0.00018 0.00018 2.06293 A84 2.06305 0.00002 0.00000 -0.00013 -0.00013 2.06292 D1 2.87057 0.00000 0.00000 0.00102 0.00102 2.87158 D2 -0.62643 0.00000 0.00000 0.00164 0.00164 -0.62478 D3 -1.39015 -0.00001 0.00000 0.00226 0.00226 -1.38788 D4 -1.74653 0.00000 0.00000 0.00310 0.00310 -1.74343 D5 0.31553 -0.00001 0.00000 0.00042 0.00042 0.31595 D6 3.10172 -0.00001 0.00000 0.00104 0.00104 3.10277 D7 2.33800 -0.00002 0.00000 0.00166 0.00166 2.33967 D8 1.98162 -0.00001 0.00000 0.00250 0.00250 1.98412 D9 -1.61254 -0.00003 0.00000 0.00119 0.00119 -1.61135 D10 1.17365 -0.00003 0.00000 0.00182 0.00182 1.17547 D11 0.40993 -0.00003 0.00000 0.00244 0.00244 0.41237 D12 0.05355 -0.00002 0.00000 0.00327 0.00327 0.05682 D13 -2.54932 -0.00003 0.00000 -0.00058 -0.00058 -2.54990 D14 -3.00858 -0.00004 0.00000 -0.00026 -0.00026 -3.00884 D15 -2.15355 -0.00001 0.00000 -0.00227 -0.00228 -2.15583 D16 1.98573 -0.00001 0.00000 -0.00248 -0.00248 1.98324 D17 -2.07278 0.00000 0.00000 0.00239 0.00239 -2.07039 D18 -2.53205 -0.00001 0.00000 0.00271 0.00271 -2.52933 D19 -1.67702 0.00002 0.00000 0.00070 0.00070 -1.67632 D20 2.46227 0.00002 0.00000 0.00049 0.00049 2.46276 D21 -3.10097 -0.00001 0.00000 0.00221 0.00221 -3.09876 D22 2.72295 -0.00003 0.00000 0.00253 0.00253 2.72549 D23 -2.70520 0.00000 0.00000 0.00052 0.00052 -2.70468 D24 1.43408 0.00000 0.00000 0.00031 0.00031 1.43439 D25 -3.10480 0.00001 0.00000 0.00236 0.00236 -3.10244 D26 0.62332 0.00003 0.00000 0.00186 0.00186 0.62518 D27 -1.17861 0.00002 0.00000 0.00396 0.00396 -1.17465 D28 -0.31867 0.00000 0.00000 0.00303 0.00303 -0.31564 D29 -2.87374 0.00003 0.00000 0.00253 0.00253 -2.87121 D30 1.60751 0.00002 0.00000 0.00463 0.00463 1.61214 D31 -2.34193 0.00001 0.00000 0.00282 0.00282 -2.33910 D32 1.38619 0.00004 0.00000 0.00232 0.00232 1.38851 D33 -0.41574 0.00002 0.00000 0.00442 0.00442 -0.41132 D34 -1.98676 0.00001 0.00000 0.00351 0.00351 -1.98326 D35 1.74135 0.00004 0.00000 0.00301 0.00301 1.74436 D36 -0.06057 0.00003 0.00000 0.00510 0.00510 -0.05547 D37 2.46252 0.00001 0.00000 0.00026 0.00026 2.46278 D38 1.43429 0.00000 0.00000 0.00023 0.00023 1.43453 D39 1.98574 0.00000 0.00000 -0.00251 -0.00252 1.98322 D40 -1.67678 -0.00001 0.00000 0.00030 0.00029 -1.67649 D41 -2.70501 -0.00002 0.00000 0.00027 0.00027 -2.70474 D42 -2.15356 -0.00002 0.00000 -0.00248 -0.00248 -2.15605 D43 -2.07264 -0.00002 0.00000 0.00201 0.00201 -2.07063 D44 -3.10087 -0.00003 0.00000 0.00199 0.00199 -3.09888 D45 -2.54943 -0.00003 0.00000 -0.00076 -0.00076 -2.55019 D46 -2.53201 -0.00002 0.00000 0.00256 0.00256 -2.52945 D47 2.72295 -0.00004 0.00000 0.00253 0.00253 2.72548 D48 -3.00879 -0.00003 0.00000 -0.00022 -0.00022 -3.00901 D49 -0.90396 -0.00003 0.00000 0.00167 0.00167 -0.90229 D50 2.70307 0.00002 0.00000 0.00183 0.00184 2.70491 D51 1.67510 -0.00001 0.00000 0.00136 0.00136 1.67646 D52 2.15982 -0.00005 0.00000 -0.00477 -0.00477 2.15505 D53 -1.43648 0.00003 0.00000 0.00204 0.00204 -1.43444 D54 -2.46445 0.00000 0.00000 0.00156 0.00156 -2.46289 D55 -1.97973 -0.00004 0.00000 -0.00456 -0.00457 -1.98430 D56 3.09646 0.00002 0.00000 0.00314 0.00314 3.09960 D57 2.06849 -0.00001 0.00000 0.00266 0.00266 2.07115 D58 2.55321 -0.00006 0.00000 -0.00346 -0.00347 2.54975 D59 -2.72809 0.00004 0.00000 0.00352 0.00352 -2.72456 D60 2.52712 0.00001 0.00000 0.00305 0.00305 2.53018 D61 3.01184 -0.00004 0.00000 -0.00308 -0.00308 3.00877 D62 2.41982 0.00003 0.00000 -0.00027 -0.00027 2.41955 D63 -2.42014 0.00000 0.00000 0.00022 0.00022 -2.41992 D64 -3.14005 0.00001 0.00000 -0.00198 -0.00198 3.14116 D65 1.69634 0.00005 0.00000 0.00171 0.00171 1.69805 D66 3.13957 0.00002 0.00000 0.00220 0.00220 -3.14142 D67 2.41966 0.00003 0.00000 0.00000 0.00000 2.41966 D68 3.13971 0.00001 0.00000 0.00228 0.00228 -3.14119 D69 -1.70025 -0.00002 0.00000 0.00277 0.00277 -1.69748 D70 -2.42015 -0.00001 0.00000 0.00058 0.00058 -2.41958 D71 -2.02785 0.00001 0.00000 -0.00199 -0.00199 -2.02984 D72 -2.03221 0.00000 0.00000 0.00313 0.00313 -2.02908 D73 2.55207 -0.00001 0.00000 -0.00204 -0.00204 2.55003 D74 3.01079 0.00000 0.00000 -0.00191 -0.00191 3.00888 D75 2.15877 -0.00002 0.00000 -0.00329 -0.00329 2.15548 D76 -1.98055 -0.00002 0.00000 -0.00314 -0.00314 -1.98369 D77 3.09636 0.00000 0.00000 0.00323 0.00323 3.09959 D78 -2.72811 0.00002 0.00000 0.00336 0.00336 -2.72475 D79 2.70306 0.00000 0.00000 0.00198 0.00198 2.70504 D80 -1.43626 0.00000 0.00000 0.00213 0.00213 -1.43413 D81 2.06846 0.00000 0.00000 0.00284 0.00284 2.07130 D82 2.52717 0.00002 0.00000 0.00297 0.00297 2.53015 D83 1.67516 0.00000 0.00000 0.00159 0.00159 1.67675 D84 -2.46417 0.00000 0.00000 0.00174 0.00174 -2.46242 D85 2.03217 -0.00001 0.00000 -0.00276 -0.00276 2.02941 D86 0.40960 -0.00002 0.00000 0.00258 0.00258 0.41217 D87 0.05325 -0.00001 0.00000 0.00328 0.00328 0.05653 D88 1.17324 -0.00002 0.00000 0.00181 0.00181 1.17505 D89 -1.61344 -0.00001 0.00000 0.00144 0.00144 -1.61200 D90 -1.38926 -0.00001 0.00000 0.00125 0.00125 -1.38801 D91 -1.74560 -0.00001 0.00000 0.00195 0.00195 -1.74365 D92 -0.62561 -0.00001 0.00000 0.00048 0.00048 -0.62513 D93 2.87089 0.00000 0.00000 0.00012 0.00012 2.87101 D94 2.33786 -0.00001 0.00000 0.00249 0.00249 2.34035 D95 1.98152 0.00000 0.00000 0.00319 0.00318 1.98470 D96 3.10151 -0.00001 0.00000 0.00172 0.00172 3.10323 D97 0.31483 0.00000 0.00000 0.00135 0.00135 0.31618 D98 -0.41524 0.00001 0.00000 0.00397 0.00397 -0.41127 D99 -0.05997 0.00000 0.00000 0.00438 0.00438 -0.05559 D100 -1.17820 0.00001 0.00000 0.00398 0.00398 -1.17422 D101 1.60842 0.00000 0.00000 0.00441 0.00441 1.61283 D102 -2.34137 0.00001 0.00000 0.00137 0.00138 -2.34000 D103 -1.98610 0.00000 0.00000 0.00178 0.00178 -1.98432 D104 -3.10434 0.00000 0.00000 0.00138 0.00138 -3.10296 D105 -0.31771 -0.00001 0.00000 0.00181 0.00181 -0.31590 D106 1.38692 0.00003 0.00000 0.00111 0.00111 1.38802 D107 1.74219 0.00002 0.00000 0.00151 0.00151 1.74370 D108 0.62395 0.00003 0.00000 0.00111 0.00111 0.62507 D109 -2.87261 0.00001 0.00000 0.00154 0.00154 -2.87107 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006847 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-1.387179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930647 2.451298 1.663914 2 6 0 -1.180854 1.085623 1.714857 3 1 0 -0.062383 2.838698 2.163732 4 1 0 -1.762314 3.133746 1.645883 5 1 0 -2.161221 0.737967 1.440101 6 6 0 -0.131534 0.175360 1.692872 7 1 0 -0.353754 -0.877427 1.696605 8 1 0 0.784160 0.427402 2.194904 9 6 0 -0.227828 2.674001 -0.216892 10 1 0 -1.143643 2.421532 -0.718467 11 1 0 -0.005755 3.726807 -0.221620 12 6 0 0.572121 0.398407 -0.187929 13 1 0 1.404176 -0.283619 -0.170323 14 1 0 -0.296106 0.010526 -0.687533 15 6 0 0.821920 1.764004 -0.239177 16 1 0 1.802321 2.112078 0.034883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389341 0.000000 3 H 1.074140 2.127377 0.000000 4 H 1.075979 2.130179 1.801385 0.000000 5 H 2.121299 1.075861 3.056441 2.437464 0.000000 6 C 2.412325 1.389292 2.705523 3.378417 2.121332 7 H 3.378504 2.130257 3.756686 4.251603 2.437669 8 H 2.705304 2.127200 2.555769 3.756362 3.056378 9 C 2.020144 2.676351 2.392042 2.456816 3.198728 10 H 2.392069 2.776167 3.106480 2.545615 2.920492 11 H 2.457150 3.479462 2.545947 2.631500 4.042340 12 C 3.146744 2.676898 3.447887 4.036650 3.199523 13 H 4.036780 3.480101 4.165029 5.000365 4.043410 14 H 3.448089 2.776705 4.022797 4.165226 2.921413 15 C 2.676868 2.879159 2.776856 3.479643 3.573774 16 H 3.199676 3.574249 2.921831 4.042988 4.424080 6 7 8 9 10 6 C 0.000000 7 H 1.075991 0.000000 8 H 1.074270 1.801591 0.000000 9 C 3.146376 4.036084 3.447911 0.000000 10 H 3.447348 4.164088 4.022525 1.074260 0.000000 11 H 4.036567 4.999966 4.165289 1.075983 1.801496 12 C 2.020469 2.456922 2.392424 2.412279 2.705245 13 H 2.457756 2.632175 2.546423 3.378331 3.756286 14 H 2.391774 2.544778 3.106317 2.705599 2.555822 15 C 2.676879 3.479457 2.777172 1.389447 2.127322 16 H 3.199938 4.043157 2.922410 2.121475 3.056469 11 12 13 14 15 11 H 0.000000 12 C 3.378361 0.000000 13 H 4.251358 1.076004 0.000000 14 H 3.756611 1.074186 1.801385 0.000000 15 C 2.130246 1.389202 2.129911 2.127368 0.000000 16 H 2.437680 2.121251 2.437209 3.056436 1.075849 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 -0.979697 -1.204001 -0.257031 2 6 0 -1.412477 0.003071 0.277708 3 1 0 -0.825489 -1.276060 -1.317599 4 1 0 -1.305488 -2.122930 0.198118 5 1 0 -1.803930 0.003733 1.279825 6 6 0 -0.974360 1.208318 -0.256675 7 1 0 -1.295725 2.128662 0.198791 8 1 0 -0.820286 1.279704 -1.317440 9 6 0 0.973959 -1.208271 0.256967 10 1 0 0.819370 -1.279286 1.317671 11 1 0 1.296050 -2.128694 -0.197806 12 6 0 0.979824 1.204000 0.256589 13 1 0 1.306254 2.122652 -0.198720 14 1 0 0.825376 1.276529 1.317136 15 6 0 1.412608 -0.003137 -0.277638 16 1 0 1.804719 -0.004192 -1.279486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908160 4.0338091 2.4717589 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611427220 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) = -231.619322345 A.U. after 14 cycles Convg = 0.4634D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043264 -0.000026751 -0.000122239 2 6 0.000068958 -0.000044616 -0.000009046 3 1 0.000052536 0.000009032 0.000058470 4 1 -0.000009114 0.000008057 0.000006545 5 1 0.000005801 0.000000510 0.000015687 6 6 -0.000031157 0.000043610 0.000073990 7 1 -0.000001469 0.000004809 0.000014782 8 1 -0.000007246 -0.000025879 -0.000023563 9 6 0.000063967 -0.000054000 -0.000000710 10 1 0.000013442 0.000017603 -0.000002385 11 1 -0.000008469 0.000013922 0.000015294 12 6 0.000089593 -0.000006157 -0.000052230 13 1 -0.000021067 -0.000026931 0.000050625 14 1 -0.000026908 0.000015161 -0.000038464 15 6 -0.000140882 0.000069387 0.000022340 16 1 -0.000004721 0.000002243 -0.000009096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140882 RMS 0.000043587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042713 RMS 0.000008741 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02388 0.00153 0.00612 0.00702 0.00756 Eigenvalues --- 0.00829 0.00866 0.00982 0.01119 0.01216 Eigenvalues --- 0.01246 0.01255 0.01287 0.01368 0.01482 Eigenvalues --- 0.01539 0.01638 0.01822 0.02010 0.02075 Eigenvalues --- 0.02983 0.03335 0.03547 0.04337 0.05390 Eigenvalues --- 0.05718 0.06294 0.07219 0.18729 0.23156 Eigenvalues --- 0.23875 0.26205 0.26271 0.28202 0.28498 Eigenvalues --- 0.28852 0.31279 0.31877 0.31968 0.33542 Eigenvalues --- 0.39089 0.40328 Eigenvectors required to have negative eigenvalues: R20 R4 R24 R17 R6 1 -0.30794 0.30474 -0.20665 0.20385 0.19953 R21 R22 D32 R10 D3 1 -0.18557 -0.12864 0.12135 0.11832 0.11743 RFO step: Lambda0=3.970367922D-08 Lambda=-3.97346806D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024207 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62547 0.00000 0.00000 -0.00017 -0.00017 2.62530 R2 2.02983 0.00004 0.00000 0.00024 0.00024 2.03007 R3 2.03331 0.00000 0.00000 0.00003 0.00003 2.03334 R4 3.81752 -0.00001 0.00000 0.00069 0.00069 3.81820 R5 4.52036 -0.00001 0.00000 0.00039 0.00039 4.52074 R6 4.64334 -0.00001 0.00000 -0.00009 -0.00009 4.64325 R7 5.05855 -0.00003 0.00000 -0.00070 -0.00070 5.05784 R8 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R9 2.62538 -0.00003 0.00000 -0.00002 -0.00002 2.62536 R10 5.05757 0.00000 0.00000 0.00077 0.00077 5.05834 R11 5.24620 0.00001 0.00000 0.00081 0.00081 5.24701 R12 5.05860 -0.00001 0.00000 -0.00032 -0.00032 5.05829 R13 5.24721 -0.00001 0.00000 0.00109 0.00109 5.24830 R14 5.44082 -0.00002 0.00000 -0.00044 -0.00044 5.44038 R15 4.52030 0.00002 0.00000 0.00098 0.00098 4.52128 R16 5.24750 -0.00001 0.00000 -0.00061 -0.00061 5.24689 R17 4.64271 0.00000 0.00000 0.00063 0.00063 4.64334 R18 2.03333 -0.00001 0.00000 0.00001 0.00001 2.03334 R19 2.03008 -0.00002 0.00000 -0.00009 -0.00009 2.02999 R20 3.81813 0.00002 0.00000 -0.00024 -0.00024 3.81789 R21 4.64449 0.00000 0.00000 -0.00176 -0.00176 4.64272 R22 4.51980 0.00003 0.00000 0.00122 0.00122 4.52102 R23 5.05857 0.00001 0.00000 0.00007 0.00007 5.05864 R24 4.64291 0.00001 0.00000 0.00056 0.00056 4.64347 R25 4.52103 -0.00001 0.00000 -0.00053 -0.00053 4.52049 R26 5.24809 0.00001 0.00000 0.00035 0.00035 5.24844 R27 2.03006 -0.00001 0.00000 -0.00005 -0.00005 2.03001 R28 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R29 2.62567 -0.00004 0.00000 -0.00051 -0.00051 2.62517 R30 2.03335 0.00000 0.00000 -0.00004 -0.00004 2.03331 R31 2.02992 0.00001 0.00000 0.00020 0.00020 2.03012 R32 2.62521 0.00002 0.00000 0.00025 0.00025 2.62546 R33 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03307 A1 2.07491 -0.00001 0.00000 -0.00038 -0.00038 2.07452 A2 2.07701 0.00000 0.00000 0.00015 0.00015 2.07716 A3 2.22205 0.00001 0.00000 0.00020 0.00020 2.22225 A4 1.98651 0.00000 0.00000 0.00007 0.00007 1.98658 A5 2.14111 0.00000 0.00000 0.00010 0.00010 2.14121 A6 1.43598 0.00000 0.00000 0.00019 0.00019 1.43616 A7 1.49310 0.00000 0.00000 0.00002 0.00002 1.49311 A8 1.51961 0.00000 0.00000 -0.00008 -0.00008 1.51953 A9 2.28761 0.00000 0.00000 0.00003 0.00003 2.28763 A10 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A11 0.85931 0.00000 0.00000 0.00003 0.00003 0.85934 A12 0.85170 0.00000 0.00000 0.00006 0.00006 0.85176 A13 2.06278 0.00000 0.00000 0.00004 0.00004 2.06283 A14 2.10301 0.00001 0.00000 0.00017 0.00017 2.10317 A15 1.67936 0.00000 0.00000 -0.00003 -0.00003 1.67934 A16 1.86657 -0.00001 0.00000 -0.00024 -0.00024 1.86633 A17 2.06291 0.00000 0.00000 -0.00012 -0.00012 2.06279 A18 1.90915 0.00000 0.00000 0.00025 0.00025 1.90940 A19 1.51463 0.00000 0.00000 0.00032 0.00032 1.51496 A20 1.90947 0.00000 0.00000 0.00030 0.00030 1.90977 A21 1.51505 0.00000 0.00000 0.00033 0.00033 1.51537 A22 2.13730 0.00000 0.00000 0.00033 0.00033 2.13763 A23 1.67949 0.00000 0.00000 0.00009 0.00009 1.67958 A24 1.86637 0.00000 0.00000 0.00009 0.00009 1.86646 A25 0.93492 0.00000 0.00000 -0.00001 -0.00001 0.93491 A26 1.03775 0.00000 0.00000 -0.00024 -0.00024 1.03751 A27 1.03761 0.00000 0.00000 0.00007 0.00007 1.03768 A28 0.95660 0.00000 0.00000 -0.00014 -0.00014 0.95646 A29 0.77048 -0.00001 0.00000 -0.00004 -0.00004 0.77044 A30 0.77043 0.00000 0.00000 -0.00009 -0.00009 0.77035 A31 2.07719 0.00000 0.00000 -0.00031 -0.00031 2.07688 A32 2.07451 0.00001 0.00000 0.00038 0.00038 2.07489 A33 2.22218 0.00000 0.00000 0.00020 0.00020 2.22239 A34 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98645 A35 1.51973 0.00000 0.00000 0.00041 0.00041 1.52014 A36 1.49253 0.00000 0.00000 0.00044 0.00044 1.49297 A37 2.28728 0.00000 0.00000 0.00050 0.00050 2.28778 A38 1.43587 -0.00001 0.00000 -0.00044 -0.00044 1.43542 A39 2.14114 -0.00001 0.00000 -0.00031 -0.00031 2.14083 A40 0.76069 0.00000 0.00000 0.00012 0.00012 0.76081 A41 0.85146 0.00001 0.00000 0.00030 0.00030 0.85176 A42 0.85937 0.00000 0.00000 -0.00015 -0.00015 0.85922 A43 0.85946 0.00000 0.00000 -0.00026 -0.00026 0.85920 A44 0.85182 0.00000 0.00000 -0.00012 -0.00012 0.85170 A45 2.28812 0.00000 0.00000 -0.00059 -0.00059 2.28753 A46 0.76082 0.00001 0.00000 -0.00007 -0.00007 0.76075 A47 2.14102 0.00001 0.00000 -0.00017 -0.00017 2.14085 A48 1.49345 -0.00001 0.00000 -0.00029 -0.00029 1.49316 A49 1.43591 0.00000 0.00000 -0.00008 -0.00008 1.43583 A50 1.51992 0.00000 0.00000 -0.00042 -0.00042 1.51949 A51 2.22257 0.00000 0.00000 -0.00054 -0.00054 2.22203 A52 1.98652 -0.00001 0.00000 -0.00002 -0.00002 1.98650 A53 2.07450 0.00000 0.00000 0.00032 0.00032 2.07482 A54 2.07696 0.00000 0.00000 0.00029 0.00029 2.07725 A55 0.85173 -0.00001 0.00000 -0.00009 -0.00009 0.85164 A56 0.85920 -0.00001 0.00000 0.00016 0.00016 0.85936 A57 2.28826 -0.00002 0.00000 -0.00089 -0.00089 2.28738 A58 0.76083 -0.00001 0.00000 -0.00008 -0.00008 0.76075 A59 1.52048 -0.00001 0.00000 -0.00070 -0.00070 1.51978 A60 1.43503 0.00001 0.00000 0.00071 0.00071 1.43574 A61 2.22247 -0.00001 0.00000 -0.00005 -0.00005 2.22242 A62 1.49357 -0.00001 0.00000 -0.00104 -0.00104 1.49253 A63 2.14034 0.00000 0.00000 0.00080 0.00080 2.14114 A64 1.98641 0.00001 0.00000 0.00008 0.00008 1.98649 A65 2.07674 0.00002 0.00000 0.00051 0.00051 2.07725 A66 2.07503 -0.00002 0.00000 -0.00055 -0.00055 2.07448 A67 0.93484 0.00000 0.00000 0.00008 0.00008 0.93492 A68 1.03742 0.00000 0.00000 0.00023 0.00023 1.03765 A69 1.67945 0.00000 0.00000 0.00003 0.00003 1.67948 A70 1.90970 0.00000 0.00000 -0.00034 -0.00034 1.90936 A71 0.77042 0.00001 0.00000 0.00000 0.00000 0.77042 A72 0.77031 -0.00001 0.00000 0.00008 0.00008 0.77039 A73 2.13796 0.00000 0.00000 -0.00037 -0.00037 2.13759 A74 1.03758 0.00000 0.00000 -0.00001 -0.00001 1.03758 A75 0.95636 0.00000 0.00000 0.00014 0.00014 0.95650 A76 1.86634 0.00000 0.00000 -0.00009 -0.00009 1.86625 A77 1.51532 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0.41235 D12 0.05682 -0.00002 0.00000 -0.00011 -0.00011 0.05671 D13 -2.54990 0.00000 0.00000 -0.00022 -0.00022 -2.55012 D14 -3.00884 0.00000 0.00000 -0.00007 -0.00007 -3.00892 D15 -2.15583 -0.00001 0.00000 -0.00037 -0.00037 -2.15620 D16 1.98324 0.00000 0.00000 -0.00014 -0.00014 1.98310 D17 -2.07039 0.00000 0.00000 -0.00014 -0.00014 -2.07053 D18 -2.52933 0.00000 0.00000 0.00000 0.00000 -2.52933 D19 -1.67632 -0.00001 0.00000 -0.00030 -0.00030 -1.67661 D20 2.46276 0.00000 0.00000 -0.00007 -0.00007 2.46269 D21 -3.09876 -0.00001 0.00000 -0.00005 -0.00005 -3.09881 D22 2.72549 0.00000 0.00000 0.00009 0.00009 2.72558 D23 -2.70468 -0.00001 0.00000 -0.00020 -0.00020 -2.70489 D24 1.43439 0.00000 0.00000 0.00002 0.00002 1.43441 D25 -3.10244 0.00000 0.00000 -0.00018 -0.00018 -3.10261 D26 0.62518 0.00000 0.00000 0.00016 0.00016 0.62534 D27 -1.17465 0.00000 0.00000 0.00031 0.00031 -1.17434 D28 -0.31564 0.00000 0.00000 0.00013 0.00013 -0.31552 D29 -2.87121 0.00000 0.00000 0.00046 0.00046 -2.87075 D30 1.61214 0.00000 0.00000 0.00061 0.00061 1.61275 D31 -2.33910 0.00000 0.00000 -0.00019 -0.00019 -2.33929 D32 1.38851 -0.00001 0.00000 0.00014 0.00014 1.38865 D33 -0.41132 -0.00001 0.00000 0.00029 0.00029 -0.41103 D34 -1.98326 0.00000 0.00000 -0.00027 -0.00027 -1.98352 D35 1.74436 -0.00001 0.00000 0.00007 0.00007 1.74443 D36 -0.05547 -0.00001 0.00000 0.00022 0.00022 -0.05525 D37 2.46278 0.00000 0.00000 0.00002 0.00002 2.46280 D38 1.43453 -0.00001 0.00000 -0.00008 -0.00008 1.43445 D39 1.98322 -0.00001 0.00000 -0.00007 -0.00007 1.98315 D40 -1.67649 0.00000 0.00000 0.00002 0.00002 -1.67646 D41 -2.70474 0.00000 0.00000 -0.00007 -0.00007 -2.70481 D42 -2.15605 0.00000 0.00000 -0.00007 -0.00007 -2.15611 D43 -2.07063 0.00000 0.00000 0.00022 0.00022 -2.07041 D44 -3.09888 -0.00001 0.00000 0.00012 0.00012 -3.09876 D45 -2.55019 -0.00001 0.00000 0.00013 0.00013 -2.55006 D46 -2.52945 -0.00001 0.00000 0.00012 0.00012 -2.52933 D47 2.72548 -0.00001 0.00000 0.00003 0.00003 2.72551 D48 -3.00901 -0.00001 0.00000 0.00003 0.00003 -3.00898 D49 -0.90229 -0.00001 0.00000 -0.00022 -0.00022 -0.90251 D50 2.70491 0.00001 0.00000 0.00026 0.00026 2.70517 D51 1.67646 0.00001 0.00000 0.00041 0.00041 1.67687 D52 2.15505 0.00001 0.00000 0.00016 0.00016 2.15521 D53 -1.43444 0.00000 0.00000 0.00040 0.00040 -1.43404 D54 -2.46289 0.00000 0.00000 0.00055 0.00055 -2.46234 D55 -1.98430 0.00001 0.00000 0.00030 0.00030 -1.98400 D56 3.09960 0.00000 0.00000 0.00029 0.00029 3.09989 D57 2.07115 0.00000 0.00000 0.00044 0.00044 2.07159 D58 2.54975 0.00001 0.00000 0.00019 0.00019 2.54993 D59 -2.72456 0.00000 0.00000 0.00016 0.00016 -2.72440 D60 2.53018 0.00000 0.00000 0.00031 0.00031 2.53049 D61 3.00877 0.00000 0.00000 0.00006 0.00006 3.00883 D62 2.41955 0.00000 0.00000 0.00018 0.00018 2.41972 D63 -2.41992 0.00000 0.00000 0.00034 0.00034 -2.41959 D64 3.14116 0.00000 0.00000 -0.00009 -0.00009 3.14107 D65 1.69805 0.00001 0.00000 0.00019 0.00019 1.69824 D66 -3.14142 0.00000 0.00000 0.00035 0.00035 -3.14107 D67 2.41966 0.00000 0.00000 -0.00008 -0.00008 2.41958 D68 -3.14119 0.00000 0.00000 0.00007 0.00007 -3.14112 D69 -1.69748 0.00000 0.00000 0.00023 0.00023 -1.69724 D70 -2.41958 0.00000 0.00000 -0.00020 -0.00020 -2.41977 D71 -2.02984 0.00000 0.00000 -0.00004 -0.00004 -2.02988 D72 -2.02908 -0.00001 0.00000 0.00003 0.00003 -2.02905 D73 2.55003 0.00000 0.00000 -0.00052 -0.00052 2.54951 D74 3.00888 0.00001 0.00000 -0.00038 -0.00038 3.00850 D75 2.15548 0.00000 0.00000 -0.00071 -0.00071 2.15477 D76 -1.98369 0.00000 0.00000 -0.00075 -0.00075 -1.98445 D77 3.09959 0.00000 0.00000 0.00023 0.00023 3.09982 D78 -2.72475 0.00001 0.00000 0.00037 0.00037 -2.72438 D79 2.70504 0.00000 0.00000 0.00004 0.00004 2.70508 D80 -1.43413 0.00000 0.00000 0.00000 0.00000 -1.43413 D81 2.07130 0.00000 0.00000 0.00013 0.00013 2.07143 D82 2.53015 0.00001 0.00000 0.00026 0.00027 2.53041 D83 1.67675 0.00000 0.00000 -0.00006 -0.00006 1.67669 D84 -2.46242 0.00000 0.00000 -0.00011 -0.00011 -2.46253 D85 2.02941 -0.00002 0.00000 -0.00057 -0.00057 2.02883 D86 0.41217 0.00000 0.00000 0.00014 0.00014 0.41231 D87 0.05653 0.00000 0.00000 0.00024 0.00024 0.05677 D88 1.17505 0.00000 0.00000 0.00024 0.00024 1.17529 D89 -1.61200 0.00000 0.00000 0.00019 0.00019 -1.61181 D90 -1.38801 -0.00001 0.00000 0.00038 0.00038 -1.38763 D91 -1.74365 0.00000 0.00000 0.00048 0.00048 -1.74317 D92 -0.62513 0.00000 0.00000 0.00048 0.00048 -0.62465 D93 2.87101 0.00000 0.00000 0.00042 0.00042 2.87143 D94 2.34035 0.00000 0.00000 -0.00070 -0.00070 2.33965 D95 1.98470 0.00000 0.00000 -0.00059 -0.00059 1.98411 D96 3.10323 0.00000 0.00000 -0.00060 -0.00060 3.10263 D97 0.31618 0.00000 0.00000 -0.00065 -0.00065 0.31553 D98 -0.41127 0.00001 0.00000 0.00037 0.00037 -0.41089 D99 -0.05559 0.00002 0.00000 0.00055 0.00055 -0.05504 D100 -1.17422 0.00001 0.00000 -0.00009 -0.00009 -1.17431 D101 1.61283 0.00001 0.00000 -0.00005 -0.00005 1.61278 D102 -2.34000 0.00001 0.00000 0.00097 0.00097 -2.33903 D103 -1.98432 0.00003 0.00000 0.00115 0.00115 -1.98317 D104 -3.10296 0.00001 0.00000 0.00051 0.00051 -3.10244 D105 -0.31590 0.00001 0.00000 0.00055 0.00055 -0.31535 D106 1.38802 0.00000 0.00000 0.00087 0.00087 1.38890 D107 1.74370 0.00001 0.00000 0.00105 0.00105 1.74475 D108 0.62507 0.00000 0.00000 0.00041 0.00041 0.62548 D109 -2.87107 0.00000 0.00000 0.00045 0.00045 -2.87062 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001838 0.001800 NO RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.788245D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930573 2.451227 1.663759 2 6 0 -1.180659 1.085629 1.714878 3 1 0 -0.062147 2.838428 2.163724 4 1 0 -1.762203 3.133751 1.645876 5 1 0 -2.161102 0.737860 1.440564 6 6 0 -0.131440 0.175267 1.692836 7 1 0 -0.354086 -0.877434 1.696890 8 1 0 0.784423 0.426847 2.194693 9 6 0 -0.227799 2.674113 -0.217431 10 1 0 -1.143722 2.421766 -0.718817 11 1 0 -0.005924 3.726971 -0.221672 12 6 0 0.572136 0.398425 -0.187843 13 1 0 1.403973 -0.283807 -0.169350 14 1 0 -0.295850 0.010742 -0.688251 15 6 0 0.821678 1.764200 -0.239196 16 1 0 1.801952 2.112416 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389250 0.000000 3 H 1.074268 2.127167 0.000000 4 H 1.075996 2.130202 1.801548 0.000000 5 H 2.121237 1.075853 3.056298 2.437533 0.000000 6 C 2.412354 1.389282 2.705358 3.378493 2.121245 7 H 3.378375 2.130061 3.756434 4.251470 2.437249 8 H 2.705774 2.127384 2.556044 3.756838 3.056395 9 C 2.020507 2.676761 2.392559 2.457148 3.199326 10 H 2.392273 2.776598 3.106840 2.545822 2.921220 11 H 2.457102 3.479500 2.546131 2.631380 4.042599 12 C 3.146516 2.676731 3.447578 4.036541 3.199612 13 H 4.036188 3.479367 4.164265 4.999942 4.042943 14 H 3.448303 2.777282 4.022957 4.165515 2.922279 15 C 2.676495 2.878926 2.776533 3.479310 3.573785 16 H 3.199040 3.573759 2.921094 4.042372 4.423844 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074223 1.801432 0.000000 9 C 3.146846 4.036591 3.448643 0.000000 10 H 3.447831 4.164599 4.023180 1.074235 0.000000 11 H 4.036793 5.000265 4.165847 1.075991 1.801471 12 C 2.020340 2.457219 2.392143 2.412370 2.705552 13 H 2.456824 2.631733 2.545107 3.378504 3.756699 14 H 2.392420 2.545809 3.106685 2.705522 2.555945 15 C 2.676918 3.479811 2.777357 1.389178 2.127257 16 H 3.199762 4.043401 2.922351 2.121130 3.056331 11 12 13 14 15 11 H 0.000000 12 C 3.378537 0.000000 13 H 4.251693 1.075982 0.000000 14 H 3.756609 1.074294 1.801504 0.000000 15 C 2.130188 1.389334 2.130325 2.127236 0.000000 16 H 2.437450 2.121305 2.437641 3.056324 1.075852 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 -0.974732 -1.207855 -0.256997 2 6 0 -1.412422 -0.002636 0.277691 3 1 0 -0.820424 -1.278943 -1.317745 4 1 0 -1.296808 -2.128204 0.197968 5 1 0 -1.804175 -0.003577 1.279683 6 6 0 -0.979309 1.204495 -0.256493 7 1 0 -1.304849 2.123259 0.199210 8 1 0 -0.825504 1.277096 -1.317167 9 6 0 0.979306 -1.204408 0.256979 10 1 0 0.824943 -1.276301 1.317632 11 1 0 1.304595 -2.123578 -0.198070 12 6 0 0.974815 1.207958 0.256497 13 1 0 1.296570 2.128107 -0.199064 14 1 0 0.821020 1.279641 1.317305 15 6 0 1.412423 0.002389 -0.277687 16 1 0 1.804141 0.002853 -1.279692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906363 4.0338938 2.4717132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610189909 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) = -231.619322415 A.U. after 10 cycles Convg = 0.5072D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010557 -0.000026744 0.000069476 2 6 -0.000027993 0.000039329 -0.000002323 3 1 -0.000012539 0.000016611 -0.000032654 4 1 0.000002644 -0.000004590 -0.000002332 5 1 0.000001193 -0.000000805 0.000000375 6 6 -0.000000801 -0.000015182 -0.000042719 7 1 0.000011156 -0.000003817 -0.000007745 8 1 0.000006787 0.000019404 0.000008878 9 6 -0.000028450 0.000012460 0.000000913 10 1 -0.000001755 -0.000001494 -0.000003684 11 1 0.000013058 -0.000005334 -0.000002659 12 6 -0.000073950 0.000006898 -0.000003285 13 1 0.000017214 0.000014921 -0.000021966 14 1 0.000021733 -0.000005235 0.000034608 15 6 0.000079918 -0.000043787 0.000001687 16 1 0.000002343 -0.000002634 0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079918 RMS 0.000025012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018150 RMS 0.000004984 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02575 0.00107 0.00541 0.00686 0.00749 Eigenvalues --- 0.00832 0.00866 0.00993 0.01114 0.01216 Eigenvalues --- 0.01247 0.01252 0.01307 0.01367 0.01531 Eigenvalues --- 0.01638 0.01712 0.01832 0.02061 0.02291 Eigenvalues --- 0.02981 0.03336 0.03599 0.04345 0.05397 Eigenvalues --- 0.05840 0.06312 0.07310 0.18737 0.23218 Eigenvalues --- 0.23883 0.26202 0.26268 0.28202 0.28500 Eigenvalues --- 0.28844 0.31279 0.31879 0.31977 0.33536 Eigenvalues --- 0.39089 0.40329 Eigenvectors required to have negative eigenvalues: R4 R20 R17 R21 R24 1 0.30650 -0.30633 0.20819 -0.20803 -0.19684 R6 D106 D32 R5 R10 1 0.19022 0.13011 0.12751 0.12394 0.12250 RFO step: Lambda0=1.151250145D-08 Lambda=-1.29625010D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023462 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62530 -0.00001 0.00000 0.00004 0.00004 2.62534 R2 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81820 0.00001 0.00000 -0.00011 -0.00011 3.81810 R5 4.52074 0.00001 0.00000 -0.00009 -0.00009 4.52065 R6 4.64325 0.00001 0.00000 0.00014 0.00014 4.64339 R7 5.05784 0.00002 0.00000 0.00050 0.00050 5.05834 R8 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R9 2.62536 0.00001 0.00000 -0.00001 -0.00001 2.62535 R10 5.05834 -0.00001 0.00000 -0.00002 -0.00002 5.05832 R11 5.24701 0.00000 0.00000 0.00033 0.00033 5.24734 R12 5.05829 0.00001 0.00000 -0.00003 -0.00003 5.05826 R13 5.24830 0.00000 0.00000 -0.00101 -0.00101 5.24729 R14 5.44038 0.00001 0.00000 0.00015 0.00015 5.44053 R15 4.52128 -0.00001 0.00000 -0.00044 -0.00044 4.52085 R16 5.24689 0.00001 0.00000 0.00068 0.00068 5.24756 R17 4.64334 0.00000 0.00000 -0.00006 -0.00006 4.64328 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R20 3.81789 -0.00001 0.00000 0.00016 0.00016 3.81805 R21 4.64272 0.00000 0.00000 0.00065 0.00065 4.64338 R22 4.52102 -0.00002 0.00000 -0.00037 -0.00037 4.52065 R23 5.05864 -0.00001 0.00000 -0.00027 -0.00027 5.05837 R24 4.64347 -0.00001 0.00000 -0.00017 -0.00017 4.64330 R25 4.52049 0.00000 0.00000 0.00027 0.00027 4.52076 R26 5.24844 -0.00001 0.00000 -0.00087 -0.00087 5.24757 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03332 R29 2.62517 0.00002 0.00000 0.00015 0.00015 2.62532 R30 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R31 2.03012 -0.00002 0.00000 -0.00008 -0.00008 2.03004 R32 2.62546 -0.00001 0.00000 -0.00010 -0.00010 2.62536 R33 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 A1 2.07452 0.00001 0.00000 0.00016 0.00016 2.07468 A2 2.07716 0.00000 0.00000 -0.00005 -0.00005 2.07710 A3 2.22225 0.00000 0.00000 -0.00001 -0.00001 2.22224 A4 1.98658 -0.00001 0.00000 -0.00003 -0.00003 1.98654 A5 2.14121 -0.00001 0.00000 -0.00020 -0.00020 2.14101 A6 1.43616 -0.00001 0.00000 -0.00035 -0.00035 1.43581 A7 1.49311 0.00000 0.00000 -0.00014 -0.00014 1.49297 A8 1.51953 0.00000 0.00000 0.00021 0.00021 1.51974 A9 2.28763 0.00000 0.00000 -0.00004 -0.00004 2.28759 A10 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A11 0.85934 0.00000 0.00000 -0.00005 -0.00005 0.85929 A12 0.85176 0.00000 0.00000 -0.00007 -0.00007 0.85169 A13 2.06283 0.00000 0.00000 0.00001 0.00001 2.06283 A14 2.10317 0.00000 0.00000 -0.00006 -0.00006 2.10311 A15 1.67934 0.00000 0.00000 0.00011 0.00011 1.67945 A16 1.86633 0.00000 0.00000 0.00009 0.00009 1.86642 A17 2.06279 0.00000 0.00000 0.00005 0.00005 2.06284 A18 1.90940 0.00000 0.00000 0.00013 0.00013 1.90953 A19 1.51496 0.00000 0.00000 0.00014 0.00014 1.51510 A20 1.90977 0.00000 0.00000 -0.00024 -0.00024 1.90953 A21 1.51537 0.00000 0.00000 -0.00028 -0.00028 1.51509 A22 2.13763 0.00000 0.00000 -0.00006 -0.00006 2.13757 A23 1.67958 0.00000 0.00000 -0.00013 -0.00013 1.67945 A24 1.86646 0.00000 0.00000 -0.00004 -0.00004 1.86642 A25 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A26 1.03751 0.00000 0.00000 0.00009 0.00009 1.03760 A27 1.03768 0.00000 0.00000 -0.00008 -0.00008 1.03760 A28 0.95646 0.00000 0.00000 0.00002 0.00002 0.95648 A29 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A30 0.77035 0.00000 0.00000 0.00007 0.00007 0.77042 A31 2.07688 0.00000 0.00000 0.00021 0.00021 2.07709 A32 2.07489 -0.00001 0.00000 -0.00016 -0.00016 2.07473 A33 2.22239 0.00000 0.00000 -0.00016 -0.00016 2.22222 A34 1.98645 0.00000 0.00000 0.00007 0.00006 1.98651 A35 1.52014 0.00000 0.00000 -0.00037 -0.00037 1.51976 A36 1.49297 0.00000 0.00000 0.00004 0.00004 1.49301 A37 2.28778 0.00000 0.00000 -0.00014 -0.00014 2.28763 A38 1.43542 0.00000 0.00000 0.00036 0.00036 1.43578 A39 2.14083 0.00000 0.00000 0.00014 0.00014 2.14098 A40 0.76081 0.00000 0.00000 -0.00005 -0.00005 0.76076 A41 0.85176 0.00000 0.00000 -0.00007 -0.00007 0.85170 A42 0.85922 0.00000 0.00000 0.00008 0.00008 0.85929 A43 0.85920 0.00000 0.00000 0.00007 0.00007 0.85928 A44 0.85170 0.00000 0.00000 0.00000 0.00000 0.85170 A45 2.28753 0.00000 0.00000 0.00014 0.00014 2.28767 A46 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A47 2.14085 0.00000 0.00000 0.00001 0.00001 2.14086 A48 1.49316 0.00000 0.00000 -0.00009 -0.00009 1.49307 A49 1.43583 0.00000 0.00000 -0.00015 -0.00015 1.43568 A50 1.51949 0.00000 0.00000 0.00030 0.00030 1.51979 A51 2.22203 0.00000 0.00000 0.00024 0.00024 2.22227 A52 1.98650 0.00000 0.00000 0.00000 0.00000 1.98651 A53 2.07482 0.00000 0.00000 -0.00011 -0.00011 2.07471 A54 2.07725 0.00000 0.00000 -0.00012 -0.00012 2.07713 A55 0.85164 0.00000 0.00000 0.00007 0.00007 0.85170 A56 0.85936 0.00000 0.00000 -0.00005 -0.00005 0.85931 A57 2.28738 0.00001 0.00000 0.00033 0.00033 2.28770 A58 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A59 1.51978 0.00000 0.00000 0.00002 0.00002 1.51980 A60 1.43574 -0.00001 0.00000 -0.00004 -0.00004 1.43570 A61 2.22242 0.00000 0.00000 -0.00013 -0.00013 2.22229 A62 1.49253 0.00000 0.00000 0.00055 0.00055 1.49308 A63 2.14114 0.00000 0.00000 -0.00025 -0.00025 2.14089 A64 1.98649 0.00000 0.00000 -0.00001 0.00000 1.98648 A65 2.07725 -0.00001 0.00000 -0.00011 -0.00011 2.07714 A66 2.07448 0.00001 0.00000 0.00021 0.00021 2.07469 A67 0.93492 0.00000 0.00000 -0.00004 -0.00004 0.93488 A68 1.03765 0.00000 0.00000 -0.00007 -0.00007 1.03758 A69 1.67948 0.00000 0.00000 -0.00007 -0.00007 1.67941 A70 1.90936 0.00000 0.00000 0.00029 0.00029 1.90965 A71 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77039 A72 0.77039 0.00000 0.00000 0.00001 0.00001 0.77041 A73 2.13759 0.00000 0.00000 0.00012 0.00012 2.13771 A74 1.03758 0.00000 0.00000 -0.00001 -0.00001 1.03756 A75 0.95650 0.00000 0.00000 -0.00005 -0.00005 0.95644 A76 1.86625 0.00000 0.00000 0.00010 0.00010 1.86634 A77 1.51489 0.00000 0.00000 0.00034 0.00034 1.51523 A78 1.67951 0.00000 0.00000 -0.00007 -0.00007 1.67944 A79 1.90974 0.00000 0.00000 -0.00010 -0.00010 1.90964 A80 1.86663 0.00000 0.00000 -0.00023 -0.00023 1.86639 A81 1.51537 0.00000 0.00000 -0.00015 -0.00015 1.51522 A82 2.10322 -0.00001 0.00000 -0.00011 -0.00011 2.10312 A83 2.06276 0.00000 0.00000 0.00009 0.00009 2.06285 A84 2.06282 0.00001 0.00000 0.00002 0.00002 2.06284 D1 2.87113 0.00000 0.00000 -0.00002 -0.00002 2.87111 D2 -0.62496 0.00000 0.00000 -0.00003 -0.00003 -0.62500 D3 -1.38798 0.00001 0.00000 -0.00023 -0.00023 -1.38821 D4 -1.74362 0.00001 0.00000 -0.00030 -0.00030 -1.74392 D5 0.31578 0.00000 0.00000 -0.00014 -0.00014 0.31564 D6 3.10287 0.00000 0.00000 -0.00015 -0.00015 3.10271 D7 2.33985 0.00000 0.00000 -0.00035 -0.00035 2.33950 D8 1.98421 0.00000 0.00000 -0.00042 -0.00042 1.98379 D9 -1.61173 0.00000 0.00000 -0.00039 -0.00039 -1.61212 D10 1.17536 0.00000 0.00000 -0.00040 -0.00040 1.17496 D11 0.41235 0.00000 0.00000 -0.00060 -0.00060 0.41174 D12 0.05671 0.00001 0.00000 -0.00067 -0.00067 0.05604 D13 -2.55012 0.00000 0.00000 0.00017 0.00017 -2.54995 D14 -3.00892 0.00000 0.00000 0.00006 0.00006 -3.00885 D15 -2.15620 0.00001 0.00000 0.00060 0.00060 -2.15560 D16 1.98310 0.00000 0.00000 0.00050 0.00050 1.98360 D17 -2.07053 0.00000 0.00000 -0.00040 -0.00040 -2.07093 D18 -2.52933 0.00000 0.00000 -0.00050 -0.00050 -2.52983 D19 -1.67661 0.00000 0.00000 0.00003 0.00003 -1.67658 D20 2.46269 0.00000 0.00000 -0.00006 -0.00006 2.46262 D21 -3.09881 0.00000 0.00000 -0.00045 -0.00045 -3.09926 D22 2.72558 0.00000 0.00000 -0.00055 -0.00055 2.72503 D23 -2.70489 0.00001 0.00000 -0.00002 -0.00002 -2.70491 D24 1.43441 0.00000 0.00000 -0.00011 -0.00011 1.43430 D25 -3.10261 0.00000 0.00000 -0.00013 -0.00013 -3.10274 D26 0.62534 0.00000 0.00000 -0.00037 -0.00037 0.62497 D27 -1.17434 0.00000 0.00000 -0.00063 -0.00063 -1.17498 D28 -0.31552 0.00000 0.00000 -0.00015 -0.00015 -0.31567 D29 -2.87075 0.00000 0.00000 -0.00039 -0.00039 -2.87114 D30 1.61275 0.00000 0.00000 -0.00065 -0.00065 1.61210 D31 -2.33929 0.00000 0.00000 -0.00024 -0.00024 -2.33953 D32 1.38865 0.00000 0.00000 -0.00048 -0.00048 1.38818 D33 -0.41103 0.00000 0.00000 -0.00074 -0.00074 -0.41177 D34 -1.98352 0.00000 0.00000 -0.00032 -0.00032 -1.98384 D35 1.74443 0.00000 0.00000 -0.00055 -0.00055 1.74387 D36 -0.05525 0.00000 0.00000 -0.00082 -0.00082 -0.05607 D37 2.46280 0.00000 0.00000 -0.00012 -0.00012 2.46267 D38 1.43445 0.00000 0.00000 -0.00012 -0.00012 1.43433 D39 1.98315 0.00000 0.00000 0.00045 0.00045 1.98360 D40 -1.67646 0.00000 0.00000 -0.00009 -0.00009 -1.67655 D41 -2.70481 0.00000 0.00000 -0.00008 -0.00008 -2.70489 D42 -2.15611 0.00000 0.00000 0.00049 0.00049 -2.15563 D43 -2.07041 0.00000 0.00000 -0.00052 -0.00052 -2.07093 D44 -3.09876 0.00000 0.00000 -0.00051 -0.00051 -3.09927 D45 -2.55006 0.00000 0.00000 0.00006 0.00006 -2.55000 D46 -2.52933 0.00000 0.00000 -0.00053 -0.00053 -2.52985 D47 2.72551 0.00000 0.00000 -0.00052 -0.00052 2.72499 D48 -3.00898 0.00001 0.00000 0.00005 0.00005 -3.00892 D49 -0.90251 0.00000 0.00000 -0.00026 -0.00026 -0.90277 D50 2.70517 0.00000 0.00000 -0.00028 -0.00028 2.70489 D51 1.67687 -0.00001 0.00000 -0.00030 -0.00030 1.67657 D52 2.15521 -0.00001 0.00000 0.00045 0.00045 2.15567 D53 -1.43404 0.00000 0.00000 -0.00031 -0.00031 -1.43435 D54 -2.46234 0.00000 0.00000 -0.00032 -0.00032 -2.46266 D55 -1.98400 0.00000 0.00000 0.00043 0.00043 -1.98357 D56 3.09989 0.00000 0.00000 -0.00063 -0.00063 3.09926 D57 2.07159 0.00000 0.00000 -0.00065 -0.00065 2.07094 D58 2.54993 -0.00001 0.00000 0.00011 0.00011 2.55004 D59 -2.72440 0.00000 0.00000 -0.00062 -0.00062 -2.72502 D60 2.53049 0.00000 0.00000 -0.00064 -0.00064 2.52985 D61 3.00883 0.00000 0.00000 0.00012 0.00012 3.00895 D62 2.41972 0.00000 0.00000 -0.00002 -0.00002 2.41970 D63 -2.41959 0.00000 0.00000 -0.00010 -0.00010 -2.41969 D64 3.14107 0.00000 0.00000 0.00053 0.00053 -3.14159 D65 1.69824 0.00000 0.00000 -0.00045 -0.00045 1.69779 D66 -3.14107 0.00000 0.00000 -0.00053 -0.00053 3.14158 D67 2.41958 0.00000 0.00000 0.00010 0.00010 2.41969 D68 -3.14112 0.00000 0.00000 -0.00045 -0.00045 -3.14157 D69 -1.69724 0.00000 0.00000 -0.00053 -0.00053 -1.69777 D70 -2.41977 0.00000 0.00000 0.00010 0.00010 -2.41967 D71 -2.02988 0.00001 0.00000 0.00039 0.00039 -2.02948 D72 -2.02905 0.00001 0.00000 -0.00044 -0.00044 -2.02949 D73 2.54951 0.00000 0.00000 0.00043 0.00043 2.54994 D74 3.00850 0.00000 0.00000 0.00035 0.00035 3.00885 D75 2.15477 0.00000 0.00000 0.00082 0.00082 2.15559 D76 -1.98445 0.00000 0.00000 0.00085 0.00085 -1.98360 D77 3.09982 0.00000 0.00000 -0.00059 -0.00059 3.09923 D78 -2.72438 0.00000 0.00000 -0.00067 -0.00067 -2.72505 D79 2.70508 0.00000 0.00000 -0.00020 -0.00020 2.70488 D80 -1.43413 0.00000 0.00000 -0.00017 -0.00017 -1.43430 D81 2.07143 0.00000 0.00000 -0.00052 -0.00052 2.07091 D82 2.53041 0.00000 0.00000 -0.00060 -0.00060 2.52982 D83 1.67669 0.00000 0.00000 -0.00013 -0.00013 1.67656 D84 -2.46253 0.00000 0.00000 -0.00010 -0.00010 -2.46262 D85 2.02883 0.00001 0.00000 0.00063 0.00063 2.02946 D86 0.41231 0.00000 0.00000 -0.00063 -0.00063 0.41169 D87 0.05677 0.00000 0.00000 -0.00077 -0.00077 0.05600 D88 1.17529 0.00000 0.00000 -0.00045 -0.00045 1.17484 D89 -1.61181 0.00000 0.00000 -0.00049 -0.00049 -1.61230 D90 -1.38763 0.00000 0.00000 -0.00048 -0.00048 -1.38811 D91 -1.74317 0.00000 0.00000 -0.00063 -0.00063 -1.74380 D92 -0.62465 0.00000 0.00000 -0.00030 -0.00030 -0.62496 D93 2.87143 0.00000 0.00000 -0.00035 -0.00035 2.87108 D94 2.33965 0.00000 0.00000 -0.00007 -0.00007 2.33958 D95 1.98411 0.00000 0.00000 -0.00022 -0.00022 1.98389 D96 3.10263 0.00000 0.00000 0.00011 0.00011 3.10274 D97 0.31553 0.00000 0.00000 0.00006 0.00006 0.31559 D98 -0.41089 -0.00001 0.00000 -0.00081 -0.00081 -0.41170 D99 -0.05504 -0.00001 0.00000 -0.00097 -0.00097 -0.05600 D100 -1.17431 -0.00001 0.00000 -0.00056 -0.00056 -1.17487 D101 1.61278 -0.00001 0.00000 -0.00050 -0.00050 1.61228 D102 -2.33903 -0.00001 0.00000 -0.00061 -0.00061 -2.33963 D103 -1.98317 -0.00001 0.00000 -0.00077 -0.00077 -1.98394 D104 -3.10244 0.00000 0.00000 -0.00036 -0.00036 -3.10280 D105 -0.31535 0.00000 0.00000 -0.00030 -0.00030 -0.31565 D106 1.38890 0.00000 0.00000 -0.00077 -0.00077 1.38813 D107 1.74475 -0.00001 0.00000 -0.00093 -0.00093 1.74383 D108 0.62548 0.00000 0.00000 -0.00052 -0.00052 0.62496 D109 -2.87062 0.00000 0.00000 -0.00046 -0.00046 -2.87108 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-5.905734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,15) 2.6765 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.7766 -DE/DX = 0.0 ! ! R12 R(2,12) 2.6767 -DE/DX = 0.0 ! ! R13 R(2,14) 2.7773 -DE/DX = 0.0 ! ! R14 R(2,15) 2.8789 -DE/DX = 0.0 ! ! R15 R(3,9) 2.3926 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7765 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,12) 2.0203 -DE/DX = 0.0 ! ! R21 R(6,13) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,14) 2.3924 -DE/DX = 0.0 ! ! R23 R(6,15) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,12) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,12) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,15) 2.7774 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,15) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,13) 1.076 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R32 R(12,15) 1.3893 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0123 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3257 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8225 -DE/DX = 0.0 ! ! A5 A(3,1,10) 122.6822 -DE/DX = 0.0 ! ! A6 A(3,1,11) 82.286 -DE/DX = 0.0 ! ! A7 A(4,1,10) 85.5491 -DE/DX = 0.0 ! ! A8 A(4,1,11) 87.0627 -DE/DX = 0.0 ! ! A9 A(4,1,15) 131.0718 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5889 -DE/DX = 0.0 ! ! A11 A(10,1,15) 49.2367 -DE/DX = 0.0 ! ! A12 A(11,1,15) 48.8021 -DE/DX = 0.0 ! ! A13 A(1,2,5) 118.1912 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.503 -DE/DX = 0.0 ! ! A15 A(1,2,12) 96.2189 -DE/DX = 0.0 ! ! A16 A(1,2,14) 106.9328 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1893 -DE/DX = 0.0 ! ! A18 A(5,2,9) 109.4007 -DE/DX = 0.0 ! ! A19 A(5,2,10) 86.8007 -DE/DX = 0.0 ! ! A20 A(5,2,12) 109.4219 -DE/DX = 0.0 ! ! A21 A(5,2,14) 86.8244 -DE/DX = 0.0 ! ! A22 A(5,2,15) 122.4771 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2328 -DE/DX = 0.0 ! ! A24 A(6,2,10) 106.9402 -DE/DX = 0.0 ! ! A25 A(9,2,12) 53.5665 -DE/DX = 0.0 ! ! A26 A(9,2,14) 59.445 -DE/DX = 0.0 ! ! A27 A(10,2,12) 59.4547 -DE/DX = 0.0 ! ! A28 A(10,2,14) 54.8012 -DE/DX = 0.0 ! ! A29 A(10,2,15) 44.1431 -DE/DX = 0.0 ! ! A30 A(14,2,15) 44.1376 -DE/DX = 0.0 ! ! A31 A(2,6,7) 118.9965 -DE/DX = 0.0 ! ! A32 A(2,6,8) 118.8825 -DE/DX = 0.0 ! ! A33 A(2,6,13) 127.3334 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A35 A(7,6,13) 87.0974 -DE/DX = 0.0 ! ! A36 A(7,6,14) 85.5407 -DE/DX = 0.0 ! ! A37 A(7,6,15) 131.0799 -DE/DX = 0.0 ! ! A38 A(8,6,13) 82.2437 -DE/DX = 0.0 ! ! A39 A(8,6,14) 122.6607 -DE/DX = 0.0 ! ! A40 A(13,6,14) 43.5913 -DE/DX = 0.0 ! ! A41 A(13,6,15) 48.8025 -DE/DX = 0.0 ! ! A42 A(14,6,15) 49.2295 -DE/DX = 0.0 ! ! A43 A(2,9,3) 49.2287 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7988 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0659 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5879 -DE/DX = 0.0 ! ! A47 A(3,9,10) 122.6617 -DE/DX = 0.0 ! ! A48 A(3,9,11) 85.552 -DE/DX = 0.0 ! ! A49 A(4,9,10) 82.2669 -DE/DX = 0.0 ! ! A50 A(4,9,11) 87.0604 -DE/DX = 0.0 ! ! A51 A(4,9,15) 127.313 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8182 -DE/DX = 0.0 ! ! A53 A(10,9,15) 118.8784 -DE/DX = 0.0 ! ! A54 A(11,9,15) 119.0175 -DE/DX = 0.0 ! ! A55 A(2,12,7) 48.7952 -DE/DX = 0.0 ! ! A56 A(2,12,8) 49.2378 -DE/DX = 0.0 ! ! A57 A(2,12,13) 131.057 -DE/DX = 0.0 ! ! A58 A(7,12,8) 43.5878 -DE/DX = 0.0 ! ! A59 A(7,12,13) 87.0771 -DE/DX = 0.0 ! ! A60 A(7,12,14) 82.2617 -DE/DX = 0.0 ! ! A61 A(7,12,15) 127.3353 -DE/DX = 0.0 ! ! A62 A(8,12,13) 85.5154 -DE/DX = 0.0 ! ! A63 A(8,12,14) 122.6782 -DE/DX = 0.0 ! ! A64 A(13,12,14) 113.8174 -DE/DX = 0.0 ! ! A65 A(13,12,15) 119.0179 -DE/DX = 0.0 ! ! A66 A(14,12,15) 118.859 -DE/DX = 0.0 ! ! A67 A(1,15,6) 53.5669 -DE/DX = 0.0 ! ! A68 A(1,15,8) 59.4532 -DE/DX = 0.0 ! ! A69 A(1,15,12) 96.227 -DE/DX = 0.0 ! ! A70 A(1,15,16) 109.3984 -DE/DX = 0.0 ! ! A71 A(2,15,3) 44.1416 -DE/DX = 0.0 ! ! A72 A(2,15,8) 44.1403 -DE/DX = 0.0 ! ! A73 A(2,15,16) 122.475 -DE/DX = 0.0 ! ! A74 A(3,15,6) 59.4488 -DE/DX = 0.0 ! ! A75 A(3,15,8) 54.8034 -DE/DX = 0.0 ! ! A76 A(3,15,12) 106.9281 -DE/DX = 0.0 ! ! A77 A(3,15,16) 86.797 -DE/DX = 0.0 ! ! A78 A(6,15,9) 96.2286 -DE/DX = 0.0 ! ! A79 A(6,15,16) 109.4201 -DE/DX = 0.0 ! ! A80 A(8,15,9) 106.9497 -DE/DX = 0.0 ! ! A81 A(8,15,16) 86.8246 -DE/DX = 0.0 ! ! A82 A(9,15,12) 120.5057 -DE/DX = 0.0 ! ! A83 A(9,15,16) 118.1873 -DE/DX = 0.0 ! ! A84 A(12,15,16) 118.1906 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.5039 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8077 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -79.5252 -DE/DX = 0.0 ! ! D4 D(3,1,2,14) -99.9018 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 18.0927 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 177.7811 -DE/DX = 0.0 ! ! D7 D(4,1,2,12) 134.0636 -DE/DX = 0.0 ! ! D8 D(4,1,2,14) 113.687 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -92.3451 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 67.3433 -DE/DX = 0.0 ! ! D11 D(11,1,2,12) 23.6258 -DE/DX = 0.0 ! ! D12 D(11,1,2,14) 3.2491 -DE/DX = 0.0 ! ! D13 D(4,1,15,6) -146.1111 -DE/DX = 0.0 ! ! D14 D(4,1,15,8) -172.3982 -DE/DX = 0.0 ! ! D15 D(4,1,15,12) -123.5411 -DE/DX = 0.0 ! ! D16 D(4,1,15,16) 113.6232 -DE/DX = 0.0 ! ! D17 D(10,1,15,6) -118.6328 -DE/DX = 0.0 ! ! D18 D(10,1,15,8) -144.9199 -DE/DX = 0.0 ! ! D19 D(10,1,15,12) -96.0628 -DE/DX = 0.0 ! ! D20 D(10,1,15,16) 141.1015 -DE/DX = 0.0 ! ! D21 D(11,1,15,6) -177.5486 -DE/DX = 0.0 ! ! D22 D(11,1,15,8) 156.1643 -DE/DX = 0.0 ! ! D23 D(11,1,15,12) -154.9786 -DE/DX = 0.0 ! ! D24 D(11,1,15,16) 82.1857 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) -177.7666 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) 35.8291 -DE/DX = 0.0 ! ! D27 D(1,2,6,13) -67.285 -DE/DX = 0.0 ! ! D28 D(5,2,6,7) -18.0778 -DE/DX = 0.0 ! ! D29 D(5,2,6,8) -164.4821 -DE/DX = 0.0 ! ! D30 D(5,2,6,13) 92.4038 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) -134.0317 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) 79.564 -DE/DX = 0.0 ! ! D33 D(9,2,6,13) -23.5501 -DE/DX = 0.0 ! ! D34 D(10,2,6,7) -113.6474 -DE/DX = 0.0 ! ! D35 D(10,2,6,8) 99.9483 -DE/DX = 0.0 ! ! D36 D(10,2,6,13) -3.1658 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 141.1078 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 82.1879 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 113.6259 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -96.0543 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -154.9742 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -123.5362 -DE/DX = 0.0 ! ! D43 D(12,2,9,3) -118.6259 -DE/DX = 0.0 ! ! D44 D(12,2,9,4) -177.5458 -DE/DX = 0.0 ! ! D45 D(12,2,9,11) -146.1078 -DE/DX = 0.0 ! ! D46 D(14,2,9,3) -144.9197 -DE/DX = 0.0 ! ! D47 D(14,2,9,4) 156.1603 -DE/DX = 0.0 ! ! D48 D(14,2,9,11) -172.4017 -DE/DX = 0.0 ! ! D49 D(9,2,10,1) -51.7099 -DE/DX = 0.0 ! ! D50 D(1,2,12,7) 154.9948 -DE/DX = 0.0 ! ! D51 D(1,2,12,8) 96.0778 -DE/DX = 0.0 ! ! D52 D(1,2,12,13) 123.4846 -DE/DX = 0.0 ! ! D53 D(5,2,12,7) -82.1645 -DE/DX = 0.0 ! ! D54 D(5,2,12,8) -141.0815 -DE/DX = 0.0 ! ! D55 D(5,2,12,13) -113.6746 -DE/DX = 0.0 ! ! D56 D(9,2,12,7) 177.6105 -DE/DX = 0.0 ! ! D57 D(9,2,12,8) 118.6935 -DE/DX = 0.0 ! ! D58 D(9,2,12,13) 146.1004 -DE/DX = 0.0 ! ! D59 D(10,2,12,7) -156.0966 -DE/DX = 0.0 ! ! D60 D(10,2,12,8) 144.9864 -DE/DX = 0.0 ! ! D61 D(10,2,12,13) 172.3933 -DE/DX = 0.0 ! ! D62 D(5,2,15,3) 138.64 -DE/DX = 0.0 ! ! D63 D(5,2,15,8) -138.6321 -DE/DX = 0.0 ! ! D64 D(5,2,15,16) -180.0301 -DE/DX = 0.0 ! ! D65 D(10,2,15,3) 97.302 -DE/DX = 0.0 ! ! D66 D(10,2,15,8) 180.03 -DE/DX = 0.0 ! ! D67 D(10,2,15,16) 138.632 -DE/DX = 0.0 ! ! D68 D(14,2,15,3) -179.9727 -DE/DX = 0.0 ! ! D69 D(14,2,15,8) -97.2448 -DE/DX = 0.0 ! ! D70 D(14,2,15,16) -138.6428 -DE/DX = 0.0 ! ! D71 D(1,3,9,15) -116.3033 -DE/DX = 0.0 ! ! D72 D(12,6,14,2) -116.256 -DE/DX = 0.0 ! ! D73 D(7,6,15,1) 146.0762 -DE/DX = 0.0 ! ! D74 D(7,6,15,3) 172.3741 -DE/DX = 0.0 ! ! D75 D(7,6,15,9) 123.4592 -DE/DX = 0.0 ! ! D76 D(7,6,15,16) -113.7004 -DE/DX = 0.0 ! ! D77 D(13,6,15,1) 177.6067 -DE/DX = 0.0 ! ! D78 D(13,6,15,3) -156.0954 -DE/DX = 0.0 ! ! D79 D(13,6,15,9) 154.9897 -DE/DX = 0.0 ! ! D80 D(13,6,15,16) -82.1699 -DE/DX = 0.0 ! ! D81 D(14,6,15,1) 118.6841 -DE/DX = 0.0 ! ! D82 D(14,6,15,3) 144.982 -DE/DX = 0.0 ! ! D83 D(14,6,15,9) 96.0671 -DE/DX = 0.0 ! ! D84 D(14,6,15,16) -141.0925 -DE/DX = 0.0 ! ! D85 D(6,8,12,15) 116.2436 -DE/DX = 0.0 ! ! D86 D(4,9,15,6) 23.6237 -DE/DX = 0.0 ! ! D87 D(4,9,15,8) 3.2528 -DE/DX = 0.0 ! ! D88 D(4,9,15,12) 67.3392 -DE/DX = 0.0 ! ! D89 D(4,9,15,16) -92.3499 -DE/DX = 0.0 ! ! D90 D(10,9,15,6) -79.5055 -DE/DX = 0.0 ! ! D91 D(10,9,15,8) -99.8764 -DE/DX = 0.0 ! ! D92 D(10,9,15,12) -35.79 -DE/DX = 0.0 ! ! D93 D(10,9,15,16) 164.5209 -DE/DX = 0.0 ! ! D94 D(11,9,15,6) 134.0521 -DE/DX = 0.0 ! ! D95 D(11,9,15,8) 113.6812 -DE/DX = 0.0 ! ! D96 D(11,9,15,12) 177.7677 -DE/DX = 0.0 ! ! D97 D(11,9,15,16) 18.0785 -DE/DX = 0.0 ! ! D98 D(7,12,15,1) -23.5424 -DE/DX = 0.0 ! ! D99 D(7,12,15,3) -3.1534 -DE/DX = 0.0 ! ! D100 D(7,12,15,9) -67.283 -DE/DX = 0.0 ! ! D101 D(7,12,15,16) 92.4055 -DE/DX = 0.0 ! ! D102 D(13,12,15,1) -134.0164 -DE/DX = 0.0 ! ! D103 D(13,12,15,3) -113.6273 -DE/DX = 0.0 ! ! D104 D(13,12,15,9) -177.7569 -DE/DX = 0.0 ! ! D105 D(13,12,15,16) -18.0685 -DE/DX = 0.0 ! ! D106 D(14,12,15,1) 79.578 -DE/DX = 0.0 ! ! D107 D(14,12,15,3) 99.967 -DE/DX = 0.0 ! ! D108 D(14,12,15,9) 35.8374 -DE/DX = 0.0 ! ! D109 D(14,12,15,16) -164.4741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930573 2.451227 1.663759 2 6 0 -1.180659 1.085629 1.714878 3 1 0 -0.062147 2.838428 2.163724 4 1 0 -1.762203 3.133751 1.645876 5 1 0 -2.161102 0.737860 1.440564 6 6 0 -0.131440 0.175267 1.692836 7 1 0 -0.354086 -0.877434 1.696890 8 1 0 0.784423 0.426847 2.194693 9 6 0 -0.227799 2.674113 -0.217431 10 1 0 -1.143722 2.421766 -0.718817 11 1 0 -0.005924 3.726971 -0.221672 12 6 0 0.572136 0.398425 -0.187843 13 1 0 1.403973 -0.283807 -0.169350 14 1 0 -0.295850 0.010742 -0.688251 15 6 0 0.821678 1.764200 -0.239196 16 1 0 1.801952 2.112416 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389250 0.000000 3 H 1.074268 2.127167 0.000000 4 H 1.075996 2.130202 1.801548 0.000000 5 H 2.121237 1.075853 3.056298 2.437533 0.000000 6 C 2.412354 1.389282 2.705358 3.378493 2.121245 7 H 3.378375 2.130061 3.756434 4.251470 2.437249 8 H 2.705774 2.127384 2.556044 3.756838 3.056395 9 C 2.020507 2.676761 2.392559 2.457148 3.199326 10 H 2.392273 2.776598 3.106840 2.545822 2.921220 11 H 2.457102 3.479500 2.546131 2.631380 4.042599 12 C 3.146516 2.676731 3.447578 4.036541 3.199612 13 H 4.036188 3.479367 4.164265 4.999942 4.042943 14 H 3.448303 2.777282 4.022957 4.165515 2.922279 15 C 2.676495 2.878926 2.776533 3.479310 3.573785 16 H 3.199040 3.573759 2.921094 4.042372 4.423844 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074223 1.801432 0.000000 9 C 3.146846 4.036591 3.448643 0.000000 10 H 3.447831 4.164599 4.023180 1.074235 0.000000 11 H 4.036793 5.000265 4.165847 1.075991 1.801471 12 C 2.020340 2.457219 2.392143 2.412370 2.705552 13 H 2.456824 2.631733 2.545107 3.378504 3.756699 14 H 2.392420 2.545809 3.106685 2.705522 2.555945 15 C 2.676918 3.479811 2.777357 1.389178 2.127257 16 H 3.199762 4.043401 2.922351 2.121130 3.056331 11 12 13 14 15 11 H 0.000000 12 C 3.378537 0.000000 13 H 4.251693 1.075982 0.000000 14 H 3.756609 1.074294 1.801504 0.000000 15 C 2.130188 1.389334 2.130325 2.127236 0.000000 16 H 2.437450 2.121305 2.437641 3.056324 1.075852 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 -0.974732 -1.207855 -0.256997 2 6 0 -1.412422 -0.002636 0.277691 3 1 0 -0.820424 -1.278943 -1.317745 4 1 0 -1.296808 -2.128204 0.197968 5 1 0 -1.804175 -0.003577 1.279683 6 6 0 -0.979309 1.204495 -0.256493 7 1 0 -1.304849 2.123259 0.199210 8 1 0 -0.825504 1.277096 -1.317167 9 6 0 0.979306 -1.204408 0.256979 10 1 0 0.824943 -1.276301 1.317632 11 1 0 1.304595 -2.123578 -0.198070 12 6 0 0.974815 1.207958 0.256497 13 1 0 1.296570 2.128107 -0.199064 14 1 0 0.821020 1.279641 1.317305 15 6 0 1.412423 0.002389 -0.277687 16 1 0 1.804141 0.002853 -1.279692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906363 4.0338938 2.4717132 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12130 1.14694 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61264 1.62743 1.67682 Alpha virt. eigenvalues -- 1.77717 1.95841 2.00064 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373243 0.438502 0.397088 0.387641 -0.042380 -0.112851 2 C 0.438502 5.303764 -0.049758 -0.044472 0.407691 0.438397 3 H 0.397088 -0.049758 0.474421 -0.024072 0.002275 0.000553 4 H 0.387641 -0.044472 -0.024072 0.471734 -0.002377 0.003385 5 H -0.042380 0.407691 0.002275 -0.002377 0.468741 -0.042381 6 C -0.112851 0.438397 0.000553 0.003385 -0.042381 5.373089 7 H 0.003387 -0.044497 -0.000042 -0.000062 -0.002381 0.387644 8 H 0.000554 -0.049709 0.001855 -0.000042 0.002274 0.397076 9 C 0.093228 -0.055801 -0.020987 -0.010548 0.000215 -0.018439 10 H -0.021002 -0.006391 0.000959 -0.000562 0.000398 0.000461 11 H -0.010547 0.001083 -0.000562 -0.000292 -0.000016 0.000187 12 C -0.018462 -0.055825 0.000461 0.000187 0.000218 0.093412 13 H 0.000187 0.001084 -0.000011 0.000000 -0.000016 -0.010568 14 H 0.000460 -0.006381 -0.000005 -0.000011 0.000397 -0.020994 15 C -0.055853 -0.052677 -0.006392 0.001083 0.000010 -0.055789 16 H 0.000214 0.000010 0.000399 -0.000016 0.000004 0.000219 7 8 9 10 11 12 1 C 0.003387 0.000554 0.093228 -0.021002 -0.010547 -0.018462 2 C -0.044497 -0.049709 -0.055801 -0.006391 0.001083 -0.055825 3 H -0.000042 0.001855 -0.020987 0.000959 -0.000562 0.000461 4 H -0.000062 -0.000042 -0.010548 -0.000562 -0.000292 0.000187 5 H -0.002381 0.002274 0.000215 0.000398 -0.000016 0.000218 6 C 0.387644 0.397076 -0.018439 0.000461 0.000187 0.093412 7 H 0.471794 -0.024082 0.000187 -0.000011 0.000000 -0.010548 8 H -0.024082 0.474390 0.000460 -0.000005 -0.000011 -0.021013 9 C 0.000187 0.000460 5.373112 0.397085 0.387649 -0.112842 10 H -0.000011 -0.000005 0.397085 0.474387 -0.024075 0.000557 11 H 0.000000 -0.000011 0.387649 -0.024075 0.471710 0.003384 12 C -0.010548 -0.021013 -0.112842 0.000557 0.003384 5.373122 13 H -0.000292 -0.000564 0.003384 -0.000042 -0.000062 0.387638 14 H -0.000563 0.000959 0.000555 0.001856 -0.000042 0.397075 15 C 0.001084 -0.006381 0.438511 -0.049734 -0.044473 0.438409 16 H -0.000016 0.000397 -0.042392 0.002275 -0.002378 -0.042368 13 14 15 16 1 C 0.000187 0.000460 -0.055853 0.000214 2 C 0.001084 -0.006381 -0.052677 0.000010 3 H -0.000011 -0.000005 -0.006392 0.000399 4 H 0.000000 -0.000011 0.001083 -0.000016 5 H -0.000016 0.000397 0.000010 0.000004 6 C -0.010568 -0.020994 -0.055789 0.000219 7 H -0.000292 -0.000563 0.001084 -0.000016 8 H -0.000564 0.000959 -0.006381 0.000397 9 C 0.003384 0.000555 0.438511 -0.042392 10 H -0.000042 0.001856 -0.049734 0.002275 11 H -0.000062 -0.000042 -0.044473 -0.002378 12 C 0.387638 0.397075 0.438409 -0.042368 13 H 0.471745 -0.024076 -0.044459 -0.002377 14 H -0.024076 0.474442 -0.049754 0.002275 15 C -0.044459 -0.049754 5.303776 0.407684 16 H -0.002377 0.002275 0.407684 0.468747 Mulliken atomic charges: 1 1 C -0.433410 2 C -0.225019 3 H 0.223816 4 H 0.218424 5 H 0.207326 6 C -0.433401 7 H 0.218399 8 H 0.223843 9 C -0.433378 10 H 0.223844 11 H 0.218445 12 C -0.433406 13 H 0.218428 14 H 0.223808 15 C -0.225044 16 H 0.207324 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017693 6 C 0.008841 9 C 0.008911 12 C 0.008831 15 C -0.017720 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6412 ZZ= -36.8765 XY= -0.0170 XZ= -2.0242 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3232 ZZ= 2.0880 XY= -0.0170 XZ= -2.0242 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -0.0051 ZZZ= -0.0001 XYY= -0.0002 XXY= -0.0012 XXZ= 0.0007 XZZ= -0.0003 YZZ= 0.0017 YYZ= -0.0008 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6324 YYYY= -308.2147 ZZZZ= -86.4989 XXXY= -0.1179 XXXZ= -13.2305 YYYX= -0.0361 YYYZ= -0.0271 ZZZX= -2.6517 ZZZY= -0.0072 XXYY= -111.4798 XXZZ= -73.4599 YYZZ= -68.8266 XXYZ= -0.0078 YYXZ= -4.0247 ZZXY= -0.0040 N-N= 2.317610189909D+02 E-N=-1.001862866829D+03 KE= 2.312267545465D+02 1|1|UNPC-CHWS-LAP03|FTS|RHF|3-21G|C6H10|XX108|06-Nov-2011|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.9305726249,2.4512274095,1.6637593725|C,-1.18065909,1.0856286 105,1.7148781572|H,-0.0621468919,2.8384282849,2.1637240606|H,-1.762203 0786,3.133750653,1.6458755495|H,-2.1611017095,0.7378598297,1.440563963 3|C,-0.1314396819,0.1752673271,1.6928363288|H,-0.3540863974,-0.8774339 847,1.6968903261|H,0.784422538,0.4268470537,2.1946925099|C,-0.22779872 78,2.6741134697,-0.2174313036|H,-1.143721746,2.4217657752,-0.718816591 |H,-0.0059236164,3.7269710692,-0.2216722654|C,0.5721364264,0.398425418 8,-0.1878425098|H,1.4039734979,-0.2838073953,-0.1693502121|H,-0.295849 842,0.0107423088,-0.6882505745|C,0.8216777,1.7642003624,-0.2391957061| H,1.8019523441,2.1124160277,0.0351492845||Version=IA32W-G09RevB.01|Sta te=1-A|HF=-231.6193224|RMSD=5.072e-009|RMSF=2.501e-005|Dipole=-0.00011 37,0.0001694,0.0000768|Quadrupole=1.1873275,2.3301315,-3.5174591,-0.42 41538,2.0964731,0.6585757|PG=C01 [X(C6H10)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 06 16:01:33 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rdyearlab\chair_ts_optfreq.chk Charge = 0 Multiplicity = 1 C,0,-0.9305726249,2.4512274095,1.6637593725 C,0,-1.18065909,1.0856286105,1.7148781572 H,0,-0.0621468919,2.8384282849,2.1637240606 H,0,-1.7622030786,3.133750653,1.6458755495 H,0,-2.1611017095,0.7378598297,1.4405639633 C,0,-0.1314396819,0.1752673271,1.6928363288 H,0,-0.3540863974,-0.8774339847,1.6968903261 H,0,0.784422538,0.4268470537,2.1946925099 C,0,-0.2277987278,2.6741134697,-0.2174313036 H,0,-1.143721746,2.4217657752,-0.718816591 H,0,-0.0059236164,3.7269710692,-0.2216722654 C,0,0.5721364264,0.3984254188,-0.1878425098 H,0,1.4039734979,-0.2838073953,-0.1693502121 H,0,-0.295849842,0.0107423088,-0.6882505745 C,0,0.8216777,1.7642003624,-0.2391957061 H,0,1.8019523441,2.1124160277,0.0351492845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.6765 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.7766 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6767 calculate D2E/DX2 analytically ! ! R13 R(2,14) 2.7773 calculate D2E/DX2 analytically ! ! R14 R(2,15) 2.8789 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3926 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7765 calculate D2E/DX2 analytically ! ! R17 R(4,9) 2.4571 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(6,12) 2.0203 calculate D2E/DX2 analytically ! ! R21 R(6,13) 2.4568 calculate D2E/DX2 analytically ! ! R22 R(6,14) 2.3924 calculate D2E/DX2 analytically ! ! R23 R(6,15) 2.6769 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.3921 calculate D2E/DX2 analytically ! ! R26 R(8,15) 2.7774 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,15) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(12,15) 1.3893 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8615 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0123 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.3257 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8225 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 122.6822 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 82.286 calculate D2E/DX2 analytically ! ! A7 A(4,1,10) 85.5491 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 87.0627 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 131.0718 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5889 calculate D2E/DX2 analytically ! ! A11 A(10,1,15) 49.2367 calculate D2E/DX2 analytically ! ! A12 A(11,1,15) 48.8021 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 118.1912 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 120.503 calculate D2E/DX2 analytically ! ! A15 A(1,2,12) 96.2189 calculate D2E/DX2 analytically ! ! A16 A(1,2,14) 106.9328 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1893 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 109.4007 calculate D2E/DX2 analytically ! ! A19 A(5,2,10) 86.8007 calculate D2E/DX2 analytically ! ! A20 A(5,2,12) 109.4219 calculate D2E/DX2 analytically ! ! A21 A(5,2,14) 86.8244 calculate D2E/DX2 analytically ! ! A22 A(5,2,15) 122.4771 calculate D2E/DX2 analytically ! ! A23 A(6,2,9) 96.2328 calculate D2E/DX2 analytically ! ! A24 A(6,2,10) 106.9402 calculate D2E/DX2 analytically ! ! A25 A(9,2,12) 53.5665 calculate D2E/DX2 analytically ! ! A26 A(9,2,14) 59.445 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 59.4547 calculate D2E/DX2 analytically ! ! A28 A(10,2,14) 54.8012 calculate D2E/DX2 analytically ! ! A29 A(10,2,15) 44.1431 calculate D2E/DX2 analytically ! ! A30 A(14,2,15) 44.1376 calculate D2E/DX2 analytically ! ! A31 A(2,6,7) 118.9965 calculate D2E/DX2 analytically ! ! A32 A(2,6,8) 118.8825 calculate D2E/DX2 analytically ! ! A33 A(2,6,13) 127.3334 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8149 calculate D2E/DX2 analytically ! ! A35 A(7,6,13) 87.0974 calculate D2E/DX2 analytically ! ! A36 A(7,6,14) 85.5407 calculate D2E/DX2 analytically ! ! A37 A(7,6,15) 131.0799 calculate D2E/DX2 analytically ! ! A38 A(8,6,13) 82.2437 calculate D2E/DX2 analytically ! ! A39 A(8,6,14) 122.6607 calculate D2E/DX2 analytically ! ! A40 A(13,6,14) 43.5913 calculate D2E/DX2 analytically ! ! A41 A(13,6,15) 48.8025 calculate D2E/DX2 analytically ! ! A42 A(14,6,15) 49.2295 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 49.2287 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.7988 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.0659 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5879 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 122.6617 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 85.552 calculate D2E/DX2 analytically ! ! A49 A(4,9,10) 82.2669 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 87.0604 calculate D2E/DX2 analytically ! ! A51 A(4,9,15) 127.313 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8182 calculate D2E/DX2 analytically ! ! A53 A(10,9,15) 118.8784 calculate D2E/DX2 analytically ! ! A54 A(11,9,15) 119.0175 calculate D2E/DX2 analytically ! ! A55 A(2,12,7) 48.7952 calculate D2E/DX2 analytically ! ! A56 A(2,12,8) 49.2378 calculate D2E/DX2 analytically ! ! A57 A(2,12,13) 131.057 calculate D2E/DX2 analytically ! ! A58 A(7,12,8) 43.5878 calculate D2E/DX2 analytically ! ! A59 A(7,12,13) 87.0771 calculate D2E/DX2 analytically ! ! A60 A(7,12,14) 82.2617 calculate D2E/DX2 analytically ! ! A61 A(7,12,15) 127.3353 calculate D2E/DX2 analytically ! ! A62 A(8,12,13) 85.5154 calculate D2E/DX2 analytically ! ! A63 A(8,12,14) 122.6782 calculate D2E/DX2 analytically ! ! A64 A(13,12,14) 113.8174 calculate D2E/DX2 analytically ! ! A65 A(13,12,15) 119.0179 calculate D2E/DX2 analytically ! ! A66 A(14,12,15) 118.859 calculate D2E/DX2 analytically ! ! A67 A(1,15,6) 53.5669 calculate D2E/DX2 analytically ! ! A68 A(1,15,8) 59.4532 calculate D2E/DX2 analytically ! ! A69 A(1,15,12) 96.227 calculate D2E/DX2 analytically ! ! A70 A(1,15,16) 109.3984 calculate D2E/DX2 analytically ! ! A71 A(2,15,3) 44.1416 calculate D2E/DX2 analytically ! ! A72 A(2,15,8) 44.1403 calculate D2E/DX2 analytically ! ! A73 A(2,15,16) 122.475 calculate D2E/DX2 analytically ! ! A74 A(3,15,6) 59.4488 calculate D2E/DX2 analytically ! ! A75 A(3,15,8) 54.8034 calculate D2E/DX2 analytically ! ! A76 A(3,15,12) 106.9281 calculate D2E/DX2 analytically ! ! A77 A(3,15,16) 86.797 calculate D2E/DX2 analytically ! ! A78 A(6,15,9) 96.2286 calculate D2E/DX2 analytically ! ! A79 A(6,15,16) 109.4201 calculate D2E/DX2 analytically ! ! A80 A(8,15,9) 106.9497 calculate D2E/DX2 analytically ! ! A81 A(8,15,16) 86.8246 calculate D2E/DX2 analytically ! ! A82 A(9,15,12) 120.5057 calculate D2E/DX2 analytically ! ! A83 A(9,15,16) 118.1873 calculate D2E/DX2 analytically ! ! A84 A(12,15,16) 118.1906 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.5039 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8077 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -79.5252 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,14) -99.9018 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 18.0927 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 177.7811 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,12) 134.0636 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,14) 113.687 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -92.3451 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 67.3433 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,12) 23.6258 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,14) 3.2491 calculate D2E/DX2 analytically ! ! D13 D(4,1,15,6) -146.1111 calculate D2E/DX2 analytically ! ! D14 D(4,1,15,8) -172.3982 calculate D2E/DX2 analytically ! ! D15 D(4,1,15,12) -123.5411 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,16) 113.6232 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,6) -118.6328 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,8) -144.9199 calculate D2E/DX2 analytically ! ! D19 D(10,1,15,12) -96.0628 calculate D2E/DX2 analytically ! ! D20 D(10,1,15,16) 141.1015 calculate D2E/DX2 analytically ! ! D21 D(11,1,15,6) -177.5486 calculate D2E/DX2 analytically ! ! D22 D(11,1,15,8) 156.1643 calculate D2E/DX2 analytically ! ! D23 D(11,1,15,12) -154.9786 calculate D2E/DX2 analytically ! ! D24 D(11,1,15,16) 82.1857 calculate D2E/DX2 analytically ! ! D25 D(1,2,6,7) -177.7666 calculate D2E/DX2 analytically ! ! D26 D(1,2,6,8) 35.8291 calculate D2E/DX2 analytically ! ! D27 D(1,2,6,13) -67.285 calculate D2E/DX2 analytically ! ! D28 D(5,2,6,7) -18.0778 calculate D2E/DX2 analytically ! ! D29 D(5,2,6,8) -164.4821 calculate D2E/DX2 analytically ! ! D30 D(5,2,6,13) 92.4038 calculate D2E/DX2 analytically ! ! D31 D(9,2,6,7) -134.0317 calculate D2E/DX2 analytically ! ! D32 D(9,2,6,8) 79.564 calculate D2E/DX2 analytically ! ! D33 D(9,2,6,13) -23.5501 calculate D2E/DX2 analytically ! ! D34 D(10,2,6,7) -113.6474 calculate D2E/DX2 analytically ! ! D35 D(10,2,6,8) 99.9483 calculate D2E/DX2 analytically ! ! D36 D(10,2,6,13) -3.1658 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 141.1078 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 82.1879 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 113.6259 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -96.0543 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -154.9742 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -123.5362 calculate D2E/DX2 analytically ! ! D43 D(12,2,9,3) -118.6259 calculate D2E/DX2 analytically ! ! D44 D(12,2,9,4) -177.5458 calculate D2E/DX2 analytically ! ! D45 D(12,2,9,11) -146.1078 calculate D2E/DX2 analytically ! ! D46 D(14,2,9,3) -144.9197 calculate D2E/DX2 analytically ! ! D47 D(14,2,9,4) 156.1603 calculate D2E/DX2 analytically ! ! D48 D(14,2,9,11) -172.4017 calculate D2E/DX2 analytically ! ! D49 D(9,2,10,1) -51.7099 calculate D2E/DX2 analytically ! ! D50 D(1,2,12,7) 154.9948 calculate D2E/DX2 analytically ! ! D51 D(1,2,12,8) 96.0778 calculate D2E/DX2 analytically ! ! D52 D(1,2,12,13) 123.4846 calculate D2E/DX2 analytically ! ! D53 D(5,2,12,7) -82.1645 calculate D2E/DX2 analytically ! ! D54 D(5,2,12,8) -141.0815 calculate D2E/DX2 analytically ! ! D55 D(5,2,12,13) -113.6746 calculate D2E/DX2 analytically ! ! D56 D(9,2,12,7) 177.6105 calculate D2E/DX2 analytically ! ! D57 D(9,2,12,8) 118.6935 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,13) 146.1004 calculate D2E/DX2 analytically ! ! D59 D(10,2,12,7) -156.0966 calculate D2E/DX2 analytically ! ! D60 D(10,2,12,8) 144.9864 calculate D2E/DX2 analytically ! ! D61 D(10,2,12,13) 172.3933 calculate D2E/DX2 analytically ! ! D62 D(5,2,15,3) 138.64 calculate D2E/DX2 analytically ! ! D63 D(5,2,15,8) -138.6321 calculate D2E/DX2 analytically ! ! D64 D(5,2,15,16) 179.9699 calculate D2E/DX2 analytically ! ! D65 D(10,2,15,3) 97.302 calculate D2E/DX2 analytically ! ! D66 D(10,2,15,8) -179.97 calculate D2E/DX2 analytically ! ! D67 D(10,2,15,16) 138.632 calculate D2E/DX2 analytically ! ! D68 D(14,2,15,3) -179.9727 calculate D2E/DX2 analytically ! ! D69 D(14,2,15,8) -97.2448 calculate D2E/DX2 analytically ! ! D70 D(14,2,15,16) -138.6428 calculate D2E/DX2 analytically ! ! D71 D(1,3,9,15) -116.3033 calculate D2E/DX2 analytically ! ! D72 D(12,6,14,2) -116.256 calculate D2E/DX2 analytically ! ! D73 D(7,6,15,1) 146.0762 calculate D2E/DX2 analytically ! ! D74 D(7,6,15,3) 172.3741 calculate D2E/DX2 analytically ! ! D75 D(7,6,15,9) 123.4592 calculate D2E/DX2 analytically ! ! D76 D(7,6,15,16) -113.7004 calculate D2E/DX2 analytically ! ! D77 D(13,6,15,1) 177.6067 calculate D2E/DX2 analytically ! ! D78 D(13,6,15,3) -156.0954 calculate D2E/DX2 analytically ! ! D79 D(13,6,15,9) 154.9897 calculate D2E/DX2 analytically ! ! D80 D(13,6,15,16) -82.1699 calculate D2E/DX2 analytically ! ! D81 D(14,6,15,1) 118.6841 calculate D2E/DX2 analytically ! ! D82 D(14,6,15,3) 144.982 calculate D2E/DX2 analytically ! ! D83 D(14,6,15,9) 96.0671 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,16) -141.0925 calculate D2E/DX2 analytically ! ! D85 D(6,8,12,15) 116.2436 calculate D2E/DX2 analytically ! ! D86 D(4,9,15,6) 23.6237 calculate D2E/DX2 analytically ! ! D87 D(4,9,15,8) 3.2528 calculate D2E/DX2 analytically ! ! D88 D(4,9,15,12) 67.3392 calculate D2E/DX2 analytically ! ! D89 D(4,9,15,16) -92.3499 calculate D2E/DX2 analytically ! ! D90 D(10,9,15,6) -79.5055 calculate D2E/DX2 analytically ! ! D91 D(10,9,15,8) -99.8764 calculate D2E/DX2 analytically ! ! D92 D(10,9,15,12) -35.79 calculate D2E/DX2 analytically ! ! D93 D(10,9,15,16) 164.5209 calculate D2E/DX2 analytically ! ! D94 D(11,9,15,6) 134.0521 calculate D2E/DX2 analytically ! ! D95 D(11,9,15,8) 113.6812 calculate D2E/DX2 analytically ! ! D96 D(11,9,15,12) 177.7677 calculate D2E/DX2 analytically ! ! D97 D(11,9,15,16) 18.0785 calculate D2E/DX2 analytically ! ! D98 D(7,12,15,1) -23.5424 calculate D2E/DX2 analytically ! ! D99 D(7,12,15,3) -3.1534 calculate D2E/DX2 analytically ! ! D100 D(7,12,15,9) -67.283 calculate D2E/DX2 analytically ! ! D101 D(7,12,15,16) 92.4055 calculate D2E/DX2 analytically ! ! D102 D(13,12,15,1) -134.0164 calculate D2E/DX2 analytically ! ! D103 D(13,12,15,3) -113.6273 calculate D2E/DX2 analytically ! ! D104 D(13,12,15,9) -177.7569 calculate D2E/DX2 analytically ! ! D105 D(13,12,15,16) -18.0685 calculate D2E/DX2 analytically ! ! D106 D(14,12,15,1) 79.578 calculate D2E/DX2 analytically ! ! D107 D(14,12,15,3) 99.967 calculate D2E/DX2 analytically ! ! D108 D(14,12,15,9) 35.8374 calculate D2E/DX2 analytically ! ! D109 D(14,12,15,16) -164.4741 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930573 2.451227 1.663759 2 6 0 -1.180659 1.085629 1.714878 3 1 0 -0.062147 2.838428 2.163724 4 1 0 -1.762203 3.133751 1.645876 5 1 0 -2.161102 0.737860 1.440564 6 6 0 -0.131440 0.175267 1.692836 7 1 0 -0.354086 -0.877434 1.696890 8 1 0 0.784423 0.426847 2.194693 9 6 0 -0.227799 2.674113 -0.217431 10 1 0 -1.143722 2.421766 -0.718817 11 1 0 -0.005924 3.726971 -0.221672 12 6 0 0.572136 0.398425 -0.187843 13 1 0 1.403973 -0.283807 -0.169350 14 1 0 -0.295850 0.010742 -0.688251 15 6 0 0.821678 1.764200 -0.239196 16 1 0 1.801952 2.112416 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389250 0.000000 3 H 1.074268 2.127167 0.000000 4 H 1.075996 2.130202 1.801548 0.000000 5 H 2.121237 1.075853 3.056298 2.437533 0.000000 6 C 2.412354 1.389282 2.705358 3.378493 2.121245 7 H 3.378375 2.130061 3.756434 4.251470 2.437249 8 H 2.705774 2.127384 2.556044 3.756838 3.056395 9 C 2.020507 2.676761 2.392559 2.457148 3.199326 10 H 2.392273 2.776598 3.106840 2.545822 2.921220 11 H 2.457102 3.479500 2.546131 2.631380 4.042599 12 C 3.146516 2.676731 3.447578 4.036541 3.199612 13 H 4.036188 3.479367 4.164265 4.999942 4.042943 14 H 3.448303 2.777282 4.022957 4.165515 2.922279 15 C 2.676495 2.878926 2.776533 3.479310 3.573785 16 H 3.199040 3.573759 2.921094 4.042372 4.423844 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074223 1.801432 0.000000 9 C 3.146846 4.036591 3.448643 0.000000 10 H 3.447831 4.164599 4.023180 1.074235 0.000000 11 H 4.036793 5.000265 4.165847 1.075991 1.801471 12 C 2.020340 2.457219 2.392143 2.412370 2.705552 13 H 2.456824 2.631733 2.545107 3.378504 3.756699 14 H 2.392420 2.545809 3.106685 2.705522 2.555945 15 C 2.676918 3.479811 2.777357 1.389178 2.127257 16 H 3.199762 4.043401 2.922351 2.121130 3.056331 11 12 13 14 15 11 H 0.000000 12 C 3.378537 0.000000 13 H 4.251693 1.075982 0.000000 14 H 3.756609 1.074294 1.801504 0.000000 15 C 2.130188 1.389334 2.130325 2.127236 0.000000 16 H 2.437450 2.121305 2.437641 3.056324 1.075852 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 -0.974732 -1.207855 -0.256997 2 6 0 -1.412422 -0.002636 0.277691 3 1 0 -0.820424 -1.278943 -1.317745 4 1 0 -1.296808 -2.128204 0.197968 5 1 0 -1.804175 -0.003577 1.279683 6 6 0 -0.979309 1.204495 -0.256493 7 1 0 -1.304849 2.123259 0.199210 8 1 0 -0.825504 1.277096 -1.317167 9 6 0 0.979306 -1.204408 0.256979 10 1 0 0.824943 -1.276301 1.317632 11 1 0 1.304595 -2.123578 -0.198070 12 6 0 0.974815 1.207958 0.256497 13 1 0 1.296570 2.128107 -0.199064 14 1 0 0.821020 1.279641 1.317305 15 6 0 1.412423 0.002389 -0.277687 16 1 0 1.804141 0.002853 -1.279692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906363 4.0338938 2.4717132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7610189909 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 checkpoint file: D:\3rdyearlab\chair_ts_optfreq.chk 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) = -231.619322415 A.U. after 1 cycles Convg = 0.7453D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-10 5.68D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.80D-11 2.67D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.39D-12 5.08D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-14 7.71D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.56D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52888 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57356 0.88002 0.88842 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98263 1.06962 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12130 1.14694 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29574 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38373 1.40629 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45975 1.48854 1.61264 1.62743 1.67682 Alpha virt. eigenvalues -- 1.77717 1.95841 2.00064 2.28240 2.30814 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373243 0.438502 0.397088 0.387641 -0.042380 -0.112851 2 C 0.438502 5.303764 -0.049758 -0.044472 0.407691 0.438397 3 H 0.397088 -0.049758 0.474421 -0.024072 0.002275 0.000553 4 H 0.387641 -0.044472 -0.024072 0.471734 -0.002377 0.003385 5 H -0.042380 0.407691 0.002275 -0.002377 0.468741 -0.042381 6 C -0.112851 0.438397 0.000553 0.003385 -0.042381 5.373089 7 H 0.003387 -0.044497 -0.000042 -0.000062 -0.002381 0.387644 8 H 0.000554 -0.049709 0.001855 -0.000042 0.002274 0.397076 9 C 0.093228 -0.055801 -0.020987 -0.010548 0.000215 -0.018439 10 H -0.021002 -0.006391 0.000959 -0.000562 0.000398 0.000461 11 H -0.010547 0.001083 -0.000562 -0.000292 -0.000016 0.000187 12 C -0.018462 -0.055825 0.000461 0.000187 0.000218 0.093412 13 H 0.000187 0.001084 -0.000011 0.000000 -0.000016 -0.010568 14 H 0.000460 -0.006381 -0.000005 -0.000011 0.000397 -0.020994 15 C -0.055853 -0.052677 -0.006392 0.001083 0.000010 -0.055789 16 H 0.000214 0.000010 0.000399 -0.000016 0.000004 0.000219 7 8 9 10 11 12 1 C 0.003387 0.000554 0.093228 -0.021002 -0.010547 -0.018462 2 C -0.044497 -0.049709 -0.055801 -0.006391 0.001083 -0.055825 3 H -0.000042 0.001855 -0.020987 0.000959 -0.000562 0.000461 4 H -0.000062 -0.000042 -0.010548 -0.000562 -0.000292 0.000187 5 H -0.002381 0.002274 0.000215 0.000398 -0.000016 0.000218 6 C 0.387644 0.397076 -0.018439 0.000461 0.000187 0.093412 7 H 0.471794 -0.024082 0.000187 -0.000011 0.000000 -0.010548 8 H -0.024082 0.474390 0.000460 -0.000005 -0.000011 -0.021013 9 C 0.000187 0.000460 5.373112 0.397085 0.387649 -0.112842 10 H -0.000011 -0.000005 0.397085 0.474387 -0.024075 0.000557 11 H 0.000000 -0.000011 0.387649 -0.024075 0.471710 0.003384 12 C -0.010548 -0.021013 -0.112842 0.000557 0.003384 5.373122 13 H -0.000292 -0.000564 0.003384 -0.000042 -0.000062 0.387638 14 H -0.000563 0.000959 0.000555 0.001856 -0.000042 0.397075 15 C 0.001084 -0.006381 0.438511 -0.049734 -0.044473 0.438409 16 H -0.000016 0.000397 -0.042392 0.002275 -0.002378 -0.042368 13 14 15 16 1 C 0.000187 0.000460 -0.055853 0.000214 2 C 0.001084 -0.006381 -0.052677 0.000010 3 H -0.000011 -0.000005 -0.006392 0.000399 4 H 0.000000 -0.000011 0.001083 -0.000016 5 H -0.000016 0.000397 0.000010 0.000004 6 C -0.010568 -0.020994 -0.055789 0.000219 7 H -0.000292 -0.000563 0.001084 -0.000016 8 H -0.000564 0.000959 -0.006381 0.000397 9 C 0.003384 0.000555 0.438511 -0.042392 10 H -0.000042 0.001856 -0.049734 0.002275 11 H -0.000062 -0.000042 -0.044473 -0.002378 12 C 0.387638 0.397075 0.438409 -0.042368 13 H 0.471745 -0.024076 -0.044459 -0.002377 14 H -0.024076 0.474442 -0.049754 0.002275 15 C -0.044459 -0.049754 5.303776 0.407684 16 H -0.002377 0.002275 0.407684 0.468747 Mulliken atomic charges: 1 1 C -0.433410 2 C -0.225019 3 H 0.223816 4 H 0.218424 5 H 0.207326 6 C -0.433401 7 H 0.218399 8 H 0.223843 9 C -0.433378 10 H 0.223844 11 H 0.218445 12 C -0.433406 13 H 0.218428 14 H 0.223808 15 C -0.225044 16 H 0.207324 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 2 C -0.017693 6 C 0.008841 9 C 0.008911 12 C 0.008831 15 C -0.017720 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084144 2 C -0.212499 3 H -0.009743 4 H 0.018065 5 H 0.027442 6 C 0.084305 7 H 0.017975 8 H -0.009723 9 C 0.084288 10 H -0.009710 11 H 0.018077 12 C 0.084186 13 H 0.018023 14 H -0.009753 15 C -0.212514 16 H 0.027438 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092467 2 C -0.185057 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092557 7 H 0.000000 8 H 0.000000 9 C 0.092654 10 H 0.000000 11 H 0.000000 12 C 0.092456 13 H 0.000000 14 H 0.000000 15 C -0.185076 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6412 ZZ= -36.8765 XY= -0.0170 XZ= -2.0242 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3232 ZZ= 2.0880 XY= -0.0170 XZ= -2.0242 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -0.0051 ZZZ= -0.0001 XYY= -0.0002 XXY= -0.0012 XXZ= 0.0007 XZZ= -0.0003 YZZ= 0.0017 YYZ= -0.0008 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6324 YYYY= -308.2147 ZZZZ= -86.4989 XXXY= -0.1179 XXXZ= -13.2305 YYYX= -0.0361 YYYZ= -0.0271 ZZZX= -2.6517 ZZZY= -0.0072 XXYY= -111.4798 XXZZ= -73.4599 YYZZ= -68.8266 XXYZ= -0.0078 YYXZ= -4.0247 ZZXY= -0.0040 N-N= 2.317610189909D+02 E-N=-1.001862867066D+03 KE= 2.312267546258D+02 Exact polarizability: 64.158 -0.017 70.940 -5.801 -0.011 49.766 Approx polarizability: 63.864 -0.014 69.190 -7.397 -0.015 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8774 -3.6335 -0.2542 0.0004 0.0005 0.0006 Low frequencies --- 4.0270 209.5688 396.0355 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8774 209.5688 396.0355 Red. masses -- 9.8877 2.2190 6.7667 Frc consts -- 3.8969 0.0574 0.6253 IR Inten -- 5.8570 1.5766 0.0000 Raman Activ -- 0.0001 0.0000 16.9200 Depolar (P) -- 0.2418 0.3300 0.3842 Depolar (U) -- 0.3895 0.4963 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 13 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 14 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 15 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 16 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 4 5 6 A A A Frequencies -- 419.2113 422.0158 497.0878 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3591 0.0000 Raman Activ -- 17.2175 0.0000 3.8817 Depolar (P) -- 0.7500 0.6770 0.5423 Depolar (U) -- 0.8571 0.8074 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.03 -0.28 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.03 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 14 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 15 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 16 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 8 9 A A A Frequencies -- 528.0677 574.7783 876.2123 Red. masses -- 1.5776 2.6368 1.6016 Frc consts -- 0.2592 0.5132 0.7245 IR Inten -- 1.2937 0.0000 170.8837 Raman Activ -- 0.0000 36.2133 0.0545 Depolar (P) -- 0.7499 0.7495 0.7217 Depolar (U) -- 0.8571 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.16 0.00 -0.02 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.04 -0.03 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.39 -0.03 0.13 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.36 0.00 0.19 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.38 0.03 0.13 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.04 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.13 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.34 0.03 0.10 12 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.34 -0.03 0.10 14 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.13 -0.03 -0.03 15 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.14 0.00 -0.01 16 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.30 0.00 0.16 10 11 12 A A A Frequencies -- 876.6837 905.2756 909.6682 Red. masses -- 1.3923 1.1815 1.1447 Frc consts -- 0.6305 0.5705 0.5581 IR Inten -- 0.9603 30.2066 0.0001 Raman Activ -- 9.6951 0.0000 0.7401 Depolar (P) -- 0.7223 0.5538 0.7500 Depolar (U) -- 0.8387 0.7129 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.13 0.05 0.03 -0.18 0.03 -0.05 0.29 0.20 0.07 4 1 -0.28 -0.02 -0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 -0.39 0.00 -0.15 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.28 0.02 -0.15 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 0.13 -0.05 0.03 0.18 0.03 0.05 -0.29 0.19 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.15 0.06 -0.04 0.18 0.03 0.05 0.29 -0.19 0.07 11 1 0.33 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 12 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 13 1 0.33 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 14 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 15 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 16 1 0.44 0.00 0.17 0.00 0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.1750 1087.1712 1097.1315 Red. masses -- 1.2972 1.9467 1.2733 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4797 0.0000 38.3860 Raman Activ -- 0.0000 36.4162 0.0000 Depolar (P) -- 0.1947 0.1281 0.7409 Depolar (U) -- 0.3259 0.2272 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 4 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 5 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 11 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 12 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 13 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 14 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 15 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 16 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 16 17 18 A A A Frequencies -- 1107.4458 1135.3402 1137.3393 Red. masses -- 1.0524 1.7025 1.0261 Frc consts -- 0.7605 1.2930 0.7821 IR Inten -- 0.0003 4.2998 2.7759 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.7287 0.4176 Depolar (U) -- 0.8571 0.8430 0.5892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.23 -0.12 -0.05 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 13 1 0.26 -0.16 -0.10 0.32 -0.27 -0.10 0.24 -0.12 -0.05 14 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 15 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 16 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 19 20 21 A A A Frequencies -- 1164.9379 1222.0118 1247.3827 Red. masses -- 1.2573 1.1710 1.2330 Frc consts -- 1.0053 1.0303 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9863 12.6161 7.7104 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 11 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.07 0.09 12 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 14 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 15 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 16 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.1802 1367.8814 1391.5754 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2699 1.6090 2.1358 IR Inten -- 6.1984 2.9410 0.0000 Raman Activ -- 0.0000 0.0001 23.8826 Depolar (P) -- 0.7348 0.4851 0.2108 Depolar (U) -- 0.8471 0.6533 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 14 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 15 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.9129 1414.4369 1575.2259 Red. masses -- 1.3656 1.9617 1.4006 Frc consts -- 1.6040 2.3123 2.0476 IR Inten -- 0.0005 1.1721 4.9094 Raman Activ -- 26.0997 0.0123 0.0000 Depolar (P) -- 0.7500 0.7496 0.2192 Depolar (U) -- 0.8571 0.8569 0.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 0.02 0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 -0.12 0.00 3 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 0.14 -0.03 4 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 5 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 -0.02 0.01 0.02 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 8 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 0.00 0.14 0.03 9 6 0.03 0.05 -0.05 0.05 0.03 -0.08 -0.02 0.01 0.02 10 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 0.14 0.03 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 0.12 0.19 -0.21 12 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 0.02 0.01 -0.02 13 1 0.05 0.03 0.06 -0.21 0.09 0.01 -0.12 0.19 0.21 14 1 -0.08 0.20 0.04 0.12 -0.37 -0.04 0.00 0.14 -0.03 15 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 -0.12 0.00 16 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 0.50 0.00 28 29 30 A A A Frequencies -- 1605.9613 1677.7335 1679.4570 Red. masses -- 1.2441 1.4322 1.2232 Frc consts -- 1.8904 2.3753 2.0327 IR Inten -- 0.0000 0.1999 11.5243 Raman Activ -- 18.3149 0.0014 0.0004 Depolar (P) -- 0.7500 0.7473 0.7482 Depolar (U) -- 0.8571 0.8554 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.32 0.05 4 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 5 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.33 8 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.08 0.33 0.05 9 6 0.00 0.00 0.02 -0.01 0.07 -0.02 -0.01 -0.06 0.03 10 1 -0.08 0.26 0.02 0.11 -0.33 -0.03 -0.07 0.33 0.05 11 1 0.07 0.19 -0.29 0.01 -0.08 0.28 0.07 0.15 -0.32 12 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 13 1 -0.07 0.19 0.29 -0.01 -0.08 -0.30 0.07 -0.15 -0.32 14 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 -0.07 -0.32 0.05 15 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 16 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 31 32 33 A A A Frequencies -- 1680.7053 1732.0173 3299.1643 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0280 4.4485 6.8003 IR Inten -- 0.0002 0.0000 19.0669 Raman Activ -- 18.7500 3.3274 0.0024 Depolar (P) -- 0.7470 0.7500 0.7072 Depolar (U) -- 0.8552 0.8571 0.8285 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 3 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 4 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.11 -0.32 -0.17 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 11 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.31 -0.16 12 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 13 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 14 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.26 15 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 16 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6312 3303.9662 3305.9913 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8391 6.8071 IR Inten -- 0.0006 0.0002 42.1036 Raman Activ -- 48.6226 149.1197 0.0005 Depolar (P) -- 0.7490 0.2680 0.6361 Depolar (U) -- 0.8565 0.4227 0.7776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 -0.05 0.01 0.33 0.04 -0.01 -0.22 -0.06 0.01 0.33 4 1 0.11 0.33 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 5 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 -0.11 0.31 0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 8 1 0.05 0.01 -0.31 0.04 0.01 -0.23 0.06 0.02 -0.34 9 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.05 -0.01 0.32 -0.04 -0.01 0.24 0.06 0.02 -0.33 11 1 0.11 -0.32 -0.17 0.10 -0.30 -0.16 -0.11 0.31 0.16 12 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 13 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 14 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.05 0.02 0.33 15 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3316.8344 3319.4085 3372.4170 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0349 7.4690 IR Inten -- 26.5439 0.0017 6.2797 Raman Activ -- 0.0168 319.8242 0.0053 Depolar (P) -- 0.1873 0.1418 0.6680 Depolar (U) -- 0.3155 0.2483 0.8010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 3 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 4 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 5 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 7 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 11 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 12 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 13 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 14 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.37 15 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 16 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0152 3378.4404 3382.9266 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4929 7.4892 7.4992 IR Inten -- 0.0018 0.0001 43.2855 Raman Activ -- 122.2405 96.0494 0.0043 Depolar (P) -- 0.6489 0.7376 0.7479 Depolar (U) -- 0.7870 0.8490 0.8557 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 -0.01 -0.01 0.03 0.01 0.02 -0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 -0.07 0.03 0.44 0.04 -0.02 -0.25 -0.06 0.03 0.36 4 1 -0.12 -0.36 0.17 0.06 0.18 -0.09 -0.09 -0.27 0.13 5 1 -0.06 0.00 0.15 -0.02 0.00 0.05 -0.06 0.00 0.16 6 6 0.01 -0.01 -0.03 0.02 -0.03 -0.05 0.01 -0.02 -0.04 7 1 -0.06 0.18 0.09 -0.12 0.35 0.17 -0.09 0.27 0.13 8 1 -0.04 -0.02 0.21 -0.07 -0.03 0.46 -0.06 -0.03 0.37 9 6 -0.01 0.02 0.03 -0.02 0.03 0.05 0.01 -0.02 -0.04 10 1 0.04 0.02 -0.22 0.07 0.03 -0.46 -0.06 -0.03 0.37 11 1 0.06 -0.19 -0.09 0.12 -0.35 -0.17 -0.09 0.27 0.13 12 6 -0.02 -0.03 0.05 0.01 0.01 -0.03 0.01 0.02 -0.04 13 1 0.12 0.36 -0.17 -0.06 -0.18 0.09 -0.09 -0.26 0.13 14 1 0.07 -0.03 -0.44 -0.04 0.02 0.25 -0.05 0.03 0.35 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 0.06 0.00 -0.15 0.02 0.00 -0.05 -0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13530 447.39433 730.15802 X 0.99990 -0.00114 -0.01381 Y 0.00114 1.00000 -0.00003 Z 0.01381 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59064 4.03389 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.6 (Joules/Mol) 95.77190 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.81 603.15 607.19 715.20 (Kelvin) 759.77 826.98 1260.67 1261.35 1302.49 1308.81 1466.36 1564.19 1578.53 1593.37 1633.50 1636.38 1676.08 1758.20 1794.70 1823.19 1968.07 2002.16 2031.43 2035.06 2266.40 2310.62 2413.88 2416.36 2418.16 2491.98 4746.76 4747.43 4753.66 4756.58 4772.18 4775.88 4852.15 4860.20 4860.82 4867.27 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813783D-57 -57.089492 -131.453412 Total V=0 0.129336D+14 13.111718 30.190847 Vib (Bot) 0.217040D-69 -69.663460 -160.406045 Vib (Bot) 1 0.947902D+00 -0.023237 -0.053505 Vib (Bot) 2 0.451354D+00 -0.345483 -0.795504 Vib (Bot) 3 0.419109D+00 -0.377673 -0.869624 Vib (Bot) 4 0.415431D+00 -0.381501 -0.878438 Vib (Bot) 5 0.331486D+00 -0.479535 -1.104171 Vib (Bot) 6 0.303402D+00 -0.517982 -1.192697 Vib (Bot) 7 0.266500D+00 -0.574303 -1.322382 Vib (V=0) 0.344945D+01 0.537750 1.238215 Vib (V=0) 1 0.157169D+01 0.196367 0.452151 Vib (V=0) 2 0.117359D+01 0.069515 0.160065 Vib (V=0) 3 0.115242D+01 0.061611 0.141864 Vib (V=0) 4 0.115006D+01 0.060722 0.139818 Vib (V=0) 5 0.109990D+01 0.041354 0.095221 Vib (V=0) 6 0.108485D+01 0.035371 0.081444 Vib (V=0) 7 0.106659D+01 0.027997 0.064465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108171 11.761999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010558 -0.000026748 0.000069479 2 6 -0.000027993 0.000039332 -0.000002325 3 1 -0.000012538 0.000016610 -0.000032653 4 1 0.000002643 -0.000004589 -0.000002334 5 1 0.000001192 -0.000000805 0.000000375 6 6 -0.000000798 -0.000015182 -0.000042723 7 1 0.000011155 -0.000003817 -0.000007744 8 1 0.000006788 0.000019405 0.000008877 9 6 -0.000028445 0.000012457 0.000000911 10 1 -0.000001757 -0.000001494 -0.000003683 11 1 0.000013058 -0.000005334 -0.000002659 12 6 -0.000073952 0.000006896 -0.000003279 13 1 0.000017214 0.000014921 -0.000021965 14 1 0.000021732 -0.000005235 0.000034605 15 6 0.000079917 -0.000043782 0.000001688 16 1 0.000002342 -0.000002634 0.000003431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079917 RMS 0.000025012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018149 RMS 0.000004984 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02919 0.00162 0.00598 0.00601 0.00630 Eigenvalues --- 0.00775 0.00812 0.00880 0.01221 0.01372 Eigenvalues --- 0.01516 0.01624 0.01641 0.01644 0.01732 Eigenvalues --- 0.01980 0.02030 0.02179 0.02333 0.02509 Eigenvalues --- 0.02943 0.03316 0.03756 0.04648 0.06344 Eigenvalues --- 0.06442 0.06653 0.08431 0.20334 0.23354 Eigenvalues --- 0.24005 0.25618 0.26173 0.26923 0.27643 Eigenvalues --- 0.28059 0.29723 0.31476 0.32339 0.32877 Eigenvalues --- 0.38942 0.39027 Eigenvectors required to have negative eigenvalues: R20 R4 R24 R21 R6 1 -0.30971 0.30813 -0.20274 -0.20271 0.20176 R17 R5 R25 R22 R15 1 0.20107 0.12473 -0.12278 -0.12277 0.12226 Angle between quadratic step and forces= 71.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023001 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62530 -0.00001 0.00000 0.00003 0.00003 2.62534 R2 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R3 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R4 3.81820 0.00001 0.00000 -0.00014 -0.00014 3.81806 R5 4.52074 0.00001 0.00000 -0.00004 -0.00004 4.52070 R6 4.64325 0.00001 0.00000 0.00006 0.00006 4.64331 R7 5.05784 0.00002 0.00000 0.00050 0.00050 5.05834 R8 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R9 2.62536 0.00001 0.00000 -0.00003 -0.00003 2.62534 R10 5.05834 -0.00001 0.00000 0.00000 0.00000 5.05834 R11 5.24701 0.00000 0.00000 0.00052 0.00052 5.24753 R12 5.05829 0.00001 0.00000 0.00006 0.00006 5.05834 R13 5.24830 0.00000 0.00000 -0.00077 -0.00077 5.24753 R14 5.44038 0.00001 0.00000 0.00016 0.00016 5.44054 R15 4.52128 -0.00001 0.00000 -0.00058 -0.00058 4.52070 R16 5.24689 0.00001 0.00000 0.00064 0.00064 5.24753 R17 4.64334 0.00000 0.00000 -0.00003 -0.00003 4.64331 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R20 3.81789 -0.00001 0.00000 0.00017 0.00017 3.81806 R21 4.64272 0.00000 0.00000 0.00059 0.00059 4.64331 R22 4.52102 -0.00002 0.00000 -0.00032 -0.00032 4.52070 R23 5.05864 -0.00001 0.00000 -0.00030 -0.00030 5.05834 R24 4.64347 -0.00001 0.00000 -0.00016 -0.00016 4.64331 R25 4.52049 0.00000 0.00000 0.00021 0.00021 4.52070 R26 5.24844 -0.00001 0.00000 -0.00091 -0.00091 5.24753 R27 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R28 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R29 2.62517 0.00002 0.00000 0.00017 0.00017 2.62534 R30 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R31 2.03012 -0.00002 0.00000 -0.00010 -0.00010 2.03002 R32 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R33 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 A1 2.07452 0.00001 0.00000 0.00022 0.00022 2.07474 A2 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A3 2.22225 0.00000 0.00000 0.00002 0.00002 2.22228 A4 1.98658 -0.00001 0.00000 -0.00007 -0.00007 1.98651 A5 2.14121 -0.00001 0.00000 -0.00029 -0.00029 2.14092 A6 1.43616 -0.00001 0.00000 -0.00048 -0.00048 1.43568 A7 1.49311 0.00000 0.00000 -0.00014 -0.00014 1.49297 A8 1.51953 0.00000 0.00000 0.00028 0.00028 1.51981 A9 2.28763 0.00000 0.00000 0.00000 0.00000 2.28763 A10 0.76077 0.00000 0.00000 0.00000 0.00000 0.76077 A11 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A12 0.85176 0.00000 0.00000 -0.00007 -0.00007 0.85169 A13 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A14 2.10317 0.00000 0.00000 -0.00003 -0.00003 2.10314 A15 1.67934 0.00000 0.00000 0.00010 0.00010 1.67943 A16 1.86633 0.00000 0.00000 0.00007 0.00007 1.86640 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A18 1.90940 0.00000 0.00000 0.00022 0.00022 1.90962 A19 1.51496 0.00000 0.00000 0.00024 0.00024 1.51520 A20 1.90977 0.00000 0.00000 -0.00015 -0.00015 1.90962 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0.00000 0.00019 0.00019 -3.00879 D49 -0.90251 0.00000 0.00000 -0.00030 -0.00030 -0.90281 D50 2.70517 0.00000 0.00000 -0.00021 -0.00021 2.70496 D51 1.67687 -0.00001 0.00000 -0.00024 -0.00024 1.67663 D52 2.15521 -0.00001 0.00000 0.00034 0.00034 2.15555 D53 -1.43404 0.00000 0.00000 -0.00021 -0.00021 -1.43425 D54 -2.46234 0.00000 0.00000 -0.00024 -0.00024 -2.46258 D55 -1.98400 0.00000 0.00000 0.00034 0.00034 -1.98366 D56 3.09989 0.00000 0.00000 -0.00058 -0.00058 3.09930 D57 2.07159 0.00000 0.00000 -0.00062 -0.00062 2.07097 D58 2.54993 -0.00001 0.00000 -0.00004 -0.00004 2.54989 D59 -2.72440 0.00000 0.00000 -0.00059 -0.00059 -2.72499 D60 2.53049 0.00000 0.00000 -0.00062 -0.00062 2.52986 D61 3.00883 0.00000 0.00000 -0.00004 -0.00004 3.00879 D62 2.41972 0.00000 0.00000 -0.00008 -0.00008 2.41965 D63 -2.41959 0.00000 0.00000 -0.00006 -0.00006 -2.41965 D64 3.14107 0.00000 0.00000 0.00053 0.00053 -3.14159 D65 1.69824 0.00000 0.00000 -0.00054 -0.00054 1.69770 D66 -3.14107 0.00000 0.00000 -0.00052 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2.02883 0.00001 0.00000 0.00057 0.00057 2.02941 D86 0.41231 0.00000 0.00000 -0.00065 -0.00065 0.41166 D87 0.05677 0.00000 0.00000 -0.00080 -0.00080 0.05597 D88 1.17529 0.00000 0.00000 -0.00047 -0.00047 1.17482 D89 -1.61181 0.00000 0.00000 -0.00049 -0.00049 -1.61230 D90 -1.38763 0.00000 0.00000 -0.00056 -0.00056 -1.38819 D91 -1.74317 0.00000 0.00000 -0.00070 -0.00070 -1.74388 D92 -0.62465 0.00000 0.00000 -0.00038 -0.00038 -0.62503 D93 2.87143 0.00000 0.00000 -0.00040 -0.00040 2.87103 D94 2.33965 0.00000 0.00000 -0.00013 -0.00013 2.33952 D95 1.98411 0.00000 0.00000 -0.00027 -0.00027 1.98384 D96 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268 D97 0.31553 0.00000 0.00000 0.00003 0.00003 0.31556 D98 -0.41089 -0.00001 0.00000 -0.00076 -0.00076 -0.41166 D99 -0.05504 -0.00001 0.00000 -0.00094 -0.00094 -0.05597 D100 -1.17431 -0.00001 0.00000 -0.00051 -0.00051 -1.17482 D101 1.61278 -0.00001 0.00000 -0.00048 -0.00048 1.61230 D102 -2.33903 -0.00001 0.00000 -0.00050 -0.00050 -2.33952 D103 -1.98317 -0.00001 0.00000 -0.00067 -0.00067 -1.98384 D104 -3.10244 0.00000 0.00000 -0.00024 -0.00024 -3.10268 D105 -0.31535 0.00000 0.00000 -0.00021 -0.00021 -0.31556 D106 1.38890 0.00000 0.00000 -0.00071 -0.00071 1.38819 D107 1.74475 -0.00001 0.00000 -0.00088 -0.00088 1.74388 D108 0.62548 0.00000 0.00000 -0.00045 -0.00045 0.62503 D109 -2.87062 0.00000 0.00000 -0.00042 -0.00042 -2.87103 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-6.229118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3923 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,15) 2.6765 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.7766 -DE/DX = 0.0 ! ! R12 R(2,12) 2.6767 -DE/DX = 0.0 ! ! R13 R(2,14) 2.7773 -DE/DX = 0.0 ! ! R14 R(2,15) 2.8789 -DE/DX = 0.0 ! ! R15 R(3,9) 2.3926 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7765 -DE/DX = 0.0 ! ! R17 R(4,9) 2.4571 -DE/DX = 0.0 ! ! R18 R(6,7) 1.076 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(6,12) 2.0203 -DE/DX = 0.0 ! ! R21 R(6,13) 2.4568 -DE/DX = 0.0 ! ! R22 R(6,14) 2.3924 -DE/DX = 0.0 ! ! R23 R(6,15) 2.6769 -DE/DX = 0.0 ! ! R24 R(7,12) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,12) 2.3921 -DE/DX = 0.0 ! ! R26 R(8,15) 2.7774 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,15) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,13) 1.076 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R32 R(12,15) 1.3893 -DE/DX = 0.0 ! ! R33 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8615 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0123 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3257 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8225 -DE/DX = 0.0 ! ! A5 A(3,1,10) 122.6822 -DE/DX = 0.0 ! ! A6 A(3,1,11) 82.286 -DE/DX = 0.0 ! ! A7 A(4,1,10) 85.5491 -DE/DX = 0.0 ! ! A8 A(4,1,11) 87.0627 -DE/DX = 0.0 ! ! A9 A(4,1,15) 131.0718 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5889 -DE/DX = 0.0 ! ! A11 A(10,1,15) 49.2367 -DE/DX = 0.0 ! ! A12 A(11,1,15) 48.8021 -DE/DX = 0.0 ! ! A13 A(1,2,5) 118.1912 -DE/DX = 0.0 ! ! A14 A(1,2,6) 120.503 -DE/DX = 0.0 ! ! A15 A(1,2,12) 96.2189 -DE/DX = 0.0 ! ! A16 A(1,2,14) 106.9328 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1893 -DE/DX = 0.0 ! ! A18 A(5,2,9) 109.4007 -DE/DX = 0.0 ! ! A19 A(5,2,10) 86.8007 -DE/DX = 0.0 ! ! A20 A(5,2,12) 109.4219 -DE/DX = 0.0 ! ! A21 A(5,2,14) 86.8244 -DE/DX = 0.0 ! ! A22 A(5,2,15) 122.4771 -DE/DX = 0.0 ! ! A23 A(6,2,9) 96.2328 -DE/DX = 0.0 ! ! A24 A(6,2,10) 106.9402 -DE/DX = 0.0 ! ! A25 A(9,2,12) 53.5665 -DE/DX = 0.0 ! ! A26 A(9,2,14) 59.445 -DE/DX = 0.0 ! ! A27 A(10,2,12) 59.4547 -DE/DX = 0.0 ! ! A28 A(10,2,14) 54.8012 -DE/DX = 0.0 ! ! A29 A(10,2,15) 44.1431 -DE/DX = 0.0 ! ! A30 A(14,2,15) 44.1376 -DE/DX = 0.0 ! ! A31 A(2,6,7) 118.9965 -DE/DX = 0.0 ! ! A32 A(2,6,8) 118.8825 -DE/DX = 0.0 ! ! A33 A(2,6,13) 127.3334 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8149 -DE/DX = 0.0 ! ! A35 A(7,6,13) 87.0974 -DE/DX = 0.0 ! ! A36 A(7,6,14) 85.5407 -DE/DX = 0.0 ! ! A37 A(7,6,15) 131.0799 -DE/DX = 0.0 ! ! A38 A(8,6,13) 82.2437 -DE/DX = 0.0 ! ! A39 A(8,6,14) 122.6607 -DE/DX = 0.0 ! ! A40 A(13,6,14) 43.5913 -DE/DX = 0.0 ! ! A41 A(13,6,15) 48.8025 -DE/DX = 0.0 ! ! A42 A(14,6,15) 49.2295 -DE/DX = 0.0 ! ! A43 A(2,9,3) 49.2287 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7988 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.0659 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5879 -DE/DX = 0.0 ! ! A47 A(3,9,10) 122.6617 -DE/DX = 0.0 ! ! A48 A(3,9,11) 85.552 -DE/DX = 0.0 ! ! A49 A(4,9,10) 82.2669 -DE/DX = 0.0 ! ! A50 A(4,9,11) 87.0604 -DE/DX = 0.0 ! ! A51 A(4,9,15) 127.313 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8182 -DE/DX = 0.0 ! ! A53 A(10,9,15) 118.8784 -DE/DX = 0.0 ! ! A54 A(11,9,15) 119.0175 -DE/DX = 0.0 ! ! A55 A(2,12,7) 48.7952 -DE/DX = 0.0 ! ! A56 A(2,12,8) 49.2378 -DE/DX = 0.0 ! ! A57 A(2,12,13) 131.057 -DE/DX = 0.0 ! ! A58 A(7,12,8) 43.5878 -DE/DX = 0.0 ! ! A59 A(7,12,13) 87.0771 -DE/DX = 0.0 ! ! A60 A(7,12,14) 82.2617 -DE/DX = 0.0 ! ! A61 A(7,12,15) 127.3353 -DE/DX = 0.0 ! ! A62 A(8,12,13) 85.5154 -DE/DX = 0.0 ! ! A63 A(8,12,14) 122.6782 -DE/DX = 0.0 ! ! A64 A(13,12,14) 113.8174 -DE/DX = 0.0 ! ! A65 A(13,12,15) 119.0179 -DE/DX = 0.0 ! ! A66 A(14,12,15) 118.859 -DE/DX = 0.0 ! ! A67 A(1,15,6) 53.5669 -DE/DX = 0.0 ! ! A68 A(1,15,8) 59.4532 -DE/DX = 0.0 ! ! A69 A(1,15,12) 96.227 -DE/DX = 0.0 ! ! A70 A(1,15,16) 109.3984 -DE/DX = 0.0 ! ! A71 A(2,15,3) 44.1416 -DE/DX = 0.0 ! ! A72 A(2,15,8) 44.1403 -DE/DX = 0.0 ! ! A73 A(2,15,16) 122.475 -DE/DX = 0.0 ! ! A74 A(3,15,6) 59.4488 -DE/DX = 0.0 ! ! A75 A(3,15,8) 54.8034 -DE/DX = 0.0 ! ! A76 A(3,15,12) 106.9281 -DE/DX = 0.0 ! ! A77 A(3,15,16) 86.797 -DE/DX = 0.0 ! ! A78 A(6,15,9) 96.2286 -DE/DX = 0.0 ! ! A79 A(6,15,16) 109.4201 -DE/DX = 0.0 ! ! A80 A(8,15,9) 106.9497 -DE/DX = 0.0 ! ! A81 A(8,15,16) 86.8246 -DE/DX = 0.0 ! ! A82 A(9,15,12) 120.5057 -DE/DX = 0.0 ! ! A83 A(9,15,16) 118.1873 -DE/DX = 0.0 ! ! A84 A(12,15,16) 118.1906 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.5039 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8077 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -79.5252 -DE/DX = 0.0 ! ! D4 D(3,1,2,14) -99.9018 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 18.0927 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 177.7811 -DE/DX = 0.0 ! ! D7 D(4,1,2,12) 134.0636 -DE/DX = 0.0 ! ! D8 D(4,1,2,14) 113.687 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -92.3451 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 67.3433 -DE/DX = 0.0 ! ! D11 D(11,1,2,12) 23.6258 -DE/DX = 0.0 ! ! D12 D(11,1,2,14) 3.2491 -DE/DX = 0.0 ! ! D13 D(4,1,15,6) -146.1111 -DE/DX = 0.0 ! ! D14 D(4,1,15,8) -172.3982 -DE/DX = 0.0 ! ! D15 D(4,1,15,12) -123.5411 -DE/DX = 0.0 ! ! D16 D(4,1,15,16) 113.6232 -DE/DX = 0.0 ! ! D17 D(10,1,15,6) -118.6328 -DE/DX = 0.0 ! ! D18 D(10,1,15,8) -144.9199 -DE/DX = 0.0 ! ! D19 D(10,1,15,12) -96.0628 -DE/DX = 0.0 ! ! D20 D(10,1,15,16) 141.1015 -DE/DX = 0.0 ! ! D21 D(11,1,15,6) -177.5486 -DE/DX = 0.0 ! ! D22 D(11,1,15,8) 156.1643 -DE/DX = 0.0 ! ! D23 D(11,1,15,12) -154.9786 -DE/DX = 0.0 ! ! D24 D(11,1,15,16) 82.1857 -DE/DX = 0.0 ! ! D25 D(1,2,6,7) -177.7666 -DE/DX = 0.0 ! ! D26 D(1,2,6,8) 35.8291 -DE/DX = 0.0 ! ! D27 D(1,2,6,13) -67.285 -DE/DX = 0.0 ! ! D28 D(5,2,6,7) -18.0778 -DE/DX = 0.0 ! ! D29 D(5,2,6,8) -164.4821 -DE/DX = 0.0 ! ! D30 D(5,2,6,13) 92.4038 -DE/DX = 0.0 ! ! D31 D(9,2,6,7) -134.0317 -DE/DX = 0.0 ! ! D32 D(9,2,6,8) 79.564 -DE/DX = 0.0 ! ! D33 D(9,2,6,13) -23.5501 -DE/DX = 0.0 ! ! D34 D(10,2,6,7) -113.6474 -DE/DX = 0.0 ! ! D35 D(10,2,6,8) 99.9483 -DE/DX = 0.0 ! ! D36 D(10,2,6,13) -3.1658 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 141.1078 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 82.1879 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 113.6259 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -96.0543 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -154.9742 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -123.5362 -DE/DX = 0.0 ! ! D43 D(12,2,9,3) -118.6259 -DE/DX = 0.0 ! ! D44 D(12,2,9,4) -177.5458 -DE/DX = 0.0 ! ! D45 D(12,2,9,11) -146.1078 -DE/DX = 0.0 ! ! D46 D(14,2,9,3) -144.9197 -DE/DX = 0.0 ! ! D47 D(14,2,9,4) 156.1603 -DE/DX = 0.0 ! ! D48 D(14,2,9,11) -172.4017 -DE/DX = 0.0 ! ! D49 D(9,2,10,1) -51.7099 -DE/DX = 0.0 ! ! D50 D(1,2,12,7) 154.9948 -DE/DX = 0.0 ! ! D51 D(1,2,12,8) 96.0778 -DE/DX = 0.0 ! ! D52 D(1,2,12,13) 123.4846 -DE/DX = 0.0 ! ! D53 D(5,2,12,7) -82.1645 -DE/DX = 0.0 ! ! D54 D(5,2,12,8) -141.0815 -DE/DX = 0.0 ! ! D55 D(5,2,12,13) -113.6746 -DE/DX = 0.0 ! ! D56 D(9,2,12,7) 177.6105 -DE/DX = 0.0 ! ! D57 D(9,2,12,8) 118.6935 -DE/DX = 0.0 ! ! D58 D(9,2,12,13) 146.1004 -DE/DX = 0.0 ! ! D59 D(10,2,12,7) -156.0966 -DE/DX = 0.0 ! ! D60 D(10,2,12,8) 144.9864 -DE/DX = 0.0 ! ! D61 D(10,2,12,13) 172.3933 -DE/DX = 0.0 ! ! D62 D(5,2,15,3) 138.64 -DE/DX = 0.0 ! ! D63 D(5,2,15,8) -138.6321 -DE/DX = 0.0 ! ! D64 D(5,2,15,16) -180.0301 -DE/DX = 0.0 ! ! D65 D(10,2,15,3) 97.302 -DE/DX = 0.0 ! ! D66 D(10,2,15,8) 180.03 -DE/DX = 0.0 ! ! D67 D(10,2,15,16) 138.632 -DE/DX = 0.0 ! ! D68 D(14,2,15,3) 180.0273 -DE/DX = 0.0 ! ! D69 D(14,2,15,8) -97.2448 -DE/DX = 0.0 ! ! D70 D(14,2,15,16) -138.6428 -DE/DX = 0.0 ! ! D71 D(1,3,9,15) -116.3033 -DE/DX = 0.0 ! ! D72 D(12,6,14,2) -116.256 -DE/DX = 0.0 ! ! D73 D(7,6,15,1) 146.0762 -DE/DX = 0.0 ! ! D74 D(7,6,15,3) 172.3741 -DE/DX = 0.0 ! ! D75 D(7,6,15,9) 123.4592 -DE/DX = 0.0 ! ! D76 D(7,6,15,16) -113.7004 -DE/DX = 0.0 ! ! D77 D(13,6,15,1) 177.6067 -DE/DX = 0.0 ! ! D78 D(13,6,15,3) -156.0954 -DE/DX = 0.0 ! ! D79 D(13,6,15,9) 154.9897 -DE/DX = 0.0 ! ! D80 D(13,6,15,16) -82.1699 -DE/DX = 0.0 ! ! D81 D(14,6,15,1) 118.6841 -DE/DX = 0.0 ! ! D82 D(14,6,15,3) 144.982 -DE/DX = 0.0 ! ! D83 D(14,6,15,9) 96.0671 -DE/DX = 0.0 ! ! D84 D(14,6,15,16) -141.0925 -DE/DX = 0.0 ! ! D85 D(6,8,12,15) 116.2436 -DE/DX = 0.0 ! ! D86 D(4,9,15,6) 23.6237 -DE/DX = 0.0 ! ! D87 D(4,9,15,8) 3.2528 -DE/DX = 0.0 ! ! D88 D(4,9,15,12) 67.3392 -DE/DX = 0.0 ! ! D89 D(4,9,15,16) -92.3499 -DE/DX = 0.0 ! ! D90 D(10,9,15,6) -79.5055 -DE/DX = 0.0 ! ! D91 D(10,9,15,8) -99.8764 -DE/DX = 0.0 ! ! D92 D(10,9,15,12) -35.79 -DE/DX = 0.0 ! ! D93 D(10,9,15,16) 164.5209 -DE/DX = 0.0 ! ! D94 D(11,9,15,6) 134.0521 -DE/DX = 0.0 ! ! D95 D(11,9,15,8) 113.6812 -DE/DX = 0.0 ! ! D96 D(11,9,15,12) 177.7677 -DE/DX = 0.0 ! ! D97 D(11,9,15,16) 18.0785 -DE/DX = 0.0 ! ! D98 D(7,12,15,1) -23.5424 -DE/DX = 0.0 ! ! D99 D(7,12,15,3) -3.1534 -DE/DX = 0.0 ! ! D100 D(7,12,15,9) -67.283 -DE/DX = 0.0 ! ! D101 D(7,12,15,16) 92.4055 -DE/DX = 0.0 ! ! D102 D(13,12,15,1) -134.0164 -DE/DX = 0.0 ! ! D103 D(13,12,15,3) -113.6273 -DE/DX = 0.0 ! ! D104 D(13,12,15,9) -177.7569 -DE/DX = 0.0 ! ! D105 D(13,12,15,16) -18.0685 -DE/DX = 0.0 ! ! D106 D(14,12,15,1) 79.578 -DE/DX = 0.0 ! ! D107 D(14,12,15,3) 99.967 -DE/DX = 0.0 ! ! D108 D(14,12,15,9) 35.8374 -DE/DX = 0.0 ! ! D109 D(14,12,15,16) -164.4741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RHF|3-21G|C6H10|XX108|06-Nov-2011|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Req uired||0,1|C,-0.9305726249,2.4512274095,1.6637593725|C,-1.18065909,1.0 856286105,1.7148781572|H,-0.0621468919,2.8384282849,2.1637240606|H,-1. 7622030786,3.133750653,1.6458755495|H,-2.1611017095,0.7378598297,1.440 5639633|C,-0.1314396819,0.1752673271,1.6928363288|H,-0.3540863974,-0.8 774339847,1.6968903261|H,0.784422538,0.4268470537,2.1946925099|C,-0.22 77987278,2.6741134697,-0.2174313036|H,-1.143721746,2.4217657752,-0.718 816591|H,-0.0059236164,3.7269710692,-0.2216722654|C,0.5721364264,0.398 4254188,-0.1878425098|H,1.4039734979,-0.2838073953,-0.1693502121|H,-0. 295849842,0.0107423088,-0.6882505745|C,0.8216777,1.7642003624,-0.23919 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 06 16:02:07 2011.