Entering Link 1 = C:\G09W\l1.exe PID= 3872. 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 18-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\guess-TS.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; -------- guess_TS -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52714 3.21195 -0.90905 H 0.53415 3.20163 -1.98462 C -0.68874 3.41615 -0.2703 H -1.59472 3.55952 -0.82558 H -0.7563 3.43633 0.80136 C 1.73454 3.0202 -0.25066 H 1.78806 3.0206 0.82199 H 2.64769 2.86632 -0.79117 C 0.07008 1.06096 0.33621 H -0.01802 1.01621 1.4073 C -1.09064 1.24692 -0.40285 H -2.04672 1.34347 0.07283 H -1.06348 1.29948 -1.47519 C 1.33705 0.92897 -0.21648 H 1.48549 0.96564 -1.27952 H 2.20339 0.78683 0.39908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5271 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5951 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.5511 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.5194 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.4701 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5477 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2101 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.5016 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4642 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4043 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.5577 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.521 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6369 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.1289 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3112 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.3727 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.651 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3784 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4086 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 119.061 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 101.0606 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 76.9954 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 105.3125 calculate D2E/DX2 analytically ! ! A7 A(2,1,15) 80.7221 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 106.7559 calculate D2E/DX2 analytically ! ! A10 A(3,1,15) 122.8511 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 110.182 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 122.9467 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 50.0962 calculate D2E/DX2 analytically ! ! A14 A(9,1,15) 50.9526 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 57.3605 calculate D2E/DX2 analytically ! ! A16 A(11,1,15) 65.3251 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 65.2999 calculate D2E/DX2 analytically ! ! A18 A(13,1,15) 61.7633 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 114.6198 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 119.9046 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 73.927 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 74.5225 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 81.0573 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 119.6348 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 50.4372 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 50.7752 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.35 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A33 A(1,6,16) 115.572 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 116.7633 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 73.5613 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 122.8965 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 74.9176 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 80.4839 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 50.9921 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 50.5377 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 46.0893 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 50.0254 calculate D2E/DX2 analytically ! ! A44 A(1,9,7) 48.9966 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.745 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 56.5066 calculate D2E/DX2 analytically ! ! A47 A(3,9,7) 63.4665 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 104.544 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 105.3602 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 63.5368 calculate D2E/DX2 analytically ! ! A51 A(5,9,7) 59.3048 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 80.2749 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 117.0955 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 107.7117 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 108.04 calculate D2E/DX2 analytically ! ! A56 A(7,9,10) 84.3393 calculate D2E/DX2 analytically ! ! A57 A(7,9,11) 122.7015 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 50.8096 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.6764 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 125.0445 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.6526 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 113.4314 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 78.7234 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 77.4483 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 80.1046 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 115.537 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 117.458 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 51.9822 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 51.7191 calculate D2E/DX2 analytically ! ! A75 A(1,14,16) 122.5254 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 45.0594 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 112.0827 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 73.3035 calculate D2E/DX2 analytically ! ! A79 A(8,14,9) 120.9983 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 70.1937 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 78.6932 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 85.5875 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) -94.4125 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -118.0969 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 61.9031 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) -32.5094 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,4) -97.1271 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,5) 82.8729 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,12) -11.5397 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -94.4484 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,16) 85.5516 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -64.8263 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 115.1737 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,16) 20.7253 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -87.7583 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 92.2417 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,16) -2.2067 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) -138.9202 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,7) 139.9282 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -175.6741 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) -102.0784 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,7) 176.77 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) -138.8323 calculate D2E/DX2 analytically ! ! D31 D(15,1,9,5) 174.5718 calculate D2E/DX2 analytically ! ! D32 D(15,1,9,7) 93.4202 calculate D2E/DX2 analytically ! ! D33 D(15,1,9,10) 137.8179 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -86.6848 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) -144.5126 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -115.043 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 147.9378 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 90.11 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) 119.5795 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) 172.109 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) 114.2813 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) 143.7508 calculate D2E/DX2 analytically ! ! D43 D(15,1,11,4) -160.9855 calculate D2E/DX2 analytically ! ! D44 D(15,1,11,5) 141.1867 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,12) 170.6562 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) 142.9504 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) 84.6335 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,16) 121.5508 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) -91.0197 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) -149.3367 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,16) -112.4194 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) -123.5615 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) 178.1215 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,16) -144.9612 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -149.5533 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 152.1297 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,16) -170.953 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) 145.2337 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,7) 171.1649 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) -112.9247 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) 122.2037 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) 172.4295 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,7) -161.6393 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -85.7289 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) 149.3995 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) 115.3311 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,7) 141.2623 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) -142.8273 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) 92.3011 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) -115.5714 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) -54.4712 calculate D2E/DX2 analytically ! ! D72 D(8,6,9,3) -143.9364 calculate D2E/DX2 analytically ! ! D73 D(8,6,9,5) -170.8702 calculate D2E/DX2 analytically ! ! D74 D(8,6,9,10) 120.0493 calculate D2E/DX2 analytically ! ! D75 D(8,6,9,11) -111.6555 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) -121.2696 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -148.2034 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) 142.7161 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) -88.9887 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) 178.0194 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 151.0855 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) 82.005 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) -149.6998 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,1) 108.1866 calculate D2E/DX2 analytically ! ! D85 D(6,7,9,14) 59.0685 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) -31.4103 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -122.2704 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 57.7296 calculate D2E/DX2 analytically ! ! D89 D(7,9,11,4) -11.0631 calculate D2E/DX2 analytically ! ! D90 D(7,9,11,12) -101.9231 calculate D2E/DX2 analytically ! ! D91 D(7,9,11,13) 78.0769 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) 90.86 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) -89.14 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,8) 20.4 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -63.9176 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 116.0824 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,8) -2.4894 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -86.8069 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 93.1931 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,8) -95.6825 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,8) 84.3175 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 180.0 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 0.527135 3.211953 -0.909052 2 1 0 0.534151 3.201635 -1.984619 3 6 0 -0.688744 3.416154 -0.270303 4 1 0 -1.594719 3.559515 -0.825584 5 1 0 -0.756296 3.436334 0.801357 6 6 0 1.734542 3.020197 -0.250657 7 1 0 1.788056 3.020595 0.821995 8 1 0 2.647688 2.866320 -0.791165 9 6 0 0.070081 1.060960 0.336210 10 1 0 -0.018024 1.016209 1.407300 11 6 0 -1.090640 1.246922 -0.402848 12 1 0 -2.046722 1.343465 0.072828 13 1 0 -1.063483 1.299476 -1.475195 14 6 0 1.337045 0.928969 -0.216479 15 1 0 1.485489 0.965638 -1.279524 16 1 0 2.203389 0.786830 0.399076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735712 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.527122 3.191253 2.547668 3.219333 2.557668 10 H 3.237897 4.072603 3.003989 3.733650 2.601772 11 C 2.595146 2.993801 2.210126 2.404348 2.520996 12 H 3.328674 3.787715 2.501576 2.433584 2.564382 13 H 2.551108 2.535775 2.464248 2.410805 3.137390 14 C 2.519450 2.989309 3.208241 3.985728 3.421250 15 H 2.470146 2.530194 3.427950 4.052399 3.931921 16 H 3.225251 3.781486 3.965582 4.859342 3.992673 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.636940 2.650962 3.342807 0.000000 10 H 3.136283 2.760810 3.919462 1.075639 0.000000 11 C 3.339059 3.596254 4.092473 1.388546 2.116688 12 H 4.148979 4.252004 5.010295 2.151751 2.450209 13 H 3.505612 4.046061 4.086036 2.150126 3.079285 14 C 2.128945 2.378391 2.408605 1.388555 2.116715 15 H 2.311235 2.954789 2.280744 2.150131 3.079307 16 H 2.372740 2.311075 2.436873 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735711 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 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 0.457525 1.104223 -0.370141 2 1 0 0.502992 1.332127 -1.420375 3 6 0 -0.709994 1.419741 0.312067 4 1 0 -1.542673 1.875851 -0.186219 5 1 0 -0.812299 1.215199 1.361411 6 6 0 1.570199 0.513854 0.214244 7 1 0 1.581811 0.264052 1.258710 8 1 0 2.449223 0.289924 -0.357452 9 6 0 -0.495485 -1.118359 0.363513 10 1 0 -0.631705 -1.380041 1.397904 11 6 0 -1.560762 -0.525673 -0.301295 12 1 0 -2.491488 -0.332518 0.194812 13 1 0 -1.482323 -0.243086 -1.334454 14 6 0 0.734064 -1.395449 -0.219167 15 1 0 0.927152 -1.156314 -1.248232 16 1 0 1.526030 -1.855215 0.338568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4840564 4.1721325 2.5479395 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 232.8648308302 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) = -231.565037457 A.U. after 14 cycles Convg = 0.1541D-08 -V/T = 2.0014 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= 7.52D-02 1.25D-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= 4.74D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 6.34D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.24D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.14D-09 6.39D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.42D-11 6.83D-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 -- -11.17490 -11.17244 -11.16842 -11.16631 -11.15343 Alpha occ. eigenvalues -- -11.15183 -1.10413 -1.02407 -0.95744 -0.86971 Alpha occ. eigenvalues -- -0.76329 -0.75785 -0.65373 -0.63797 -0.61723 Alpha occ. eigenvalues -- -0.58169 -0.54256 -0.51660 -0.50066 -0.49973 Alpha occ. eigenvalues -- -0.48962 -0.28805 -0.27959 Alpha virt. eigenvalues -- 0.14121 0.19064 0.26679 0.27467 0.28068 Alpha virt. eigenvalues -- 0.29330 0.33362 0.33898 0.36889 0.37277 Alpha virt. eigenvalues -- 0.38488 0.39068 0.42822 0.52842 0.55635 Alpha virt. eigenvalues -- 0.57424 0.61256 0.89174 0.89940 0.91233 Alpha virt. eigenvalues -- 0.94715 0.95875 1.00285 1.04368 1.05090 Alpha virt. eigenvalues -- 1.06282 1.08931 1.13399 1.14851 1.19088 Alpha virt. eigenvalues -- 1.22692 1.29370 1.30518 1.32588 1.34831 Alpha virt. eigenvalues -- 1.35764 1.37395 1.41777 1.42409 1.43026 Alpha virt. eigenvalues -- 1.48781 1.55436 1.60707 1.64649 1.72771 Alpha virt. eigenvalues -- 1.80786 1.84739 2.15721 2.19982 2.26310 Alpha virt. eigenvalues -- 2.77756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383740 0.404713 0.479208 -0.046647 -0.050834 0.448184 2 H 0.404713 0.453905 -0.038064 -0.001313 0.001854 -0.039721 3 C 0.479208 -0.038064 5.357431 0.392580 0.399202 -0.094479 4 H -0.046647 -0.001313 0.392580 0.454501 -0.020430 0.002394 5 H -0.050834 0.001854 0.399202 -0.020430 0.459769 0.001591 6 C 0.448184 -0.039721 -0.094479 0.002394 0.001591 5.378611 7 H -0.049940 0.001835 0.001931 0.000004 0.001370 0.398771 8 H -0.046715 -0.001276 0.002392 -0.000045 0.000007 0.392671 9 C -0.121862 0.001182 -0.070672 0.000479 -0.003633 -0.057847 10 H 0.000974 0.000004 0.000464 -0.000002 0.000550 0.000652 11 C -0.060594 0.000236 0.034061 -0.006679 -0.010753 -0.012747 12 H 0.000900 0.000003 -0.004077 -0.000883 -0.000184 0.000039 13 H -0.004215 0.000801 -0.012947 -0.000531 0.000748 0.000393 14 C -0.077311 0.000593 -0.020261 0.000148 0.000597 0.047611 15 H -0.007184 0.000770 0.000698 -0.000007 0.000012 -0.021440 16 H 0.001154 -0.000005 0.000164 0.000000 -0.000004 -0.009012 7 8 9 10 11 12 1 C -0.049940 -0.046715 -0.121862 0.000974 -0.060594 0.000900 2 H 0.001835 -0.001276 0.001182 0.000004 0.000236 0.000003 3 C 0.001931 0.002392 -0.070672 0.000464 0.034061 -0.004077 4 H 0.000004 -0.000045 0.000479 -0.000002 -0.006679 -0.000883 5 H 0.001370 0.000007 -0.003633 0.000550 -0.010753 -0.000184 6 C 0.398771 0.392671 -0.057847 0.000652 -0.012747 0.000039 7 H 0.456034 -0.020083 -0.002978 0.000579 0.000391 0.000000 8 H -0.020083 0.454434 0.001257 -0.000007 0.000066 0.000000 9 C -0.002978 0.001257 5.366257 0.405359 0.473832 -0.045980 10 H 0.000579 -0.000007 0.405359 0.453176 -0.038464 -0.001327 11 C 0.000391 0.000066 0.473832 -0.038464 5.342682 0.390691 12 H 0.000000 0.000000 -0.045980 -0.001327 0.390691 0.451473 13 H 0.000010 -0.000004 -0.050326 0.001829 0.398513 -0.020770 14 C -0.016045 -0.009256 0.451558 -0.038658 -0.094756 0.002380 15 H 0.001339 -0.000991 -0.050648 0.001842 0.002049 0.000009 16 H -0.001182 -0.000951 -0.045882 -0.001336 0.002393 -0.000044 13 14 15 16 1 C -0.004215 -0.077311 -0.007184 0.001154 2 H 0.000801 0.000593 0.000770 -0.000005 3 C -0.012947 -0.020261 0.000698 0.000164 4 H -0.000531 0.000148 -0.000007 0.000000 5 H 0.000748 0.000597 0.000012 -0.000004 6 C 0.000393 0.047611 -0.021440 -0.009012 7 H 0.000010 -0.016045 0.001339 -0.001182 8 H -0.000004 -0.009256 -0.000991 -0.000951 9 C -0.050326 0.451558 -0.050648 -0.045882 10 H 0.001829 -0.038658 0.001842 -0.001336 11 C 0.398513 -0.094756 0.002049 0.002393 12 H -0.020770 0.002380 0.000009 -0.000044 13 H 0.459375 0.001824 0.001339 0.000006 14 C 0.001824 5.404439 0.402431 0.393213 15 H 0.001339 0.402431 0.464758 -0.020130 16 H 0.000006 0.393213 -0.020130 0.453972 Mulliken atomic charges: 1 1 C -0.253572 2 H 0.214483 3 C -0.427632 4 H 0.226429 5 H 0.220137 6 C -0.435671 7 H 0.227964 8 H 0.228500 9 C -0.250096 10 H 0.214364 11 C -0.420922 12 H 0.227770 13 H 0.223954 14 C -0.448505 15 H 0.225152 16 H 0.227645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039089 3 C 0.018934 6 C 0.020793 9 C -0.035732 11 C 0.030801 14 C 0.004293 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.486821 2 H 0.448976 3 C -0.842611 4 H 0.499596 5 H 0.358297 6 C -0.832932 7 H 0.356244 8 H 0.506841 9 C -0.507169 10 H 0.460312 11 C -0.831296 12 H 0.524317 13 H 0.349291 14 C -0.838535 15 H 0.336479 16 H 0.499010 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037845 2 H 0.000000 3 C 0.015282 4 H 0.000000 5 H 0.000000 6 C 0.030154 7 H 0.000000 8 H 0.000000 9 C -0.046857 10 H 0.000000 11 C 0.042312 12 H 0.000000 13 H 0.000000 14 C -0.003045 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 560.0666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0696 Y= 0.0422 Z= 0.0192 Tot= 0.0836 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2736 YY= -45.9643 ZZ= -36.2352 XY= -3.9624 XZ= -0.6092 YZ= -1.9159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2174 YY= -6.4733 ZZ= 3.2559 XY= -3.9624 XZ= -0.6092 YZ= -1.9159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8143 YYY= 0.2425 ZZZ= 0.1604 XYY= -0.5148 XXY= -0.2646 XXZ= -0.0810 XZZ= 0.1802 YZZ= 0.2157 YYZ= 0.7257 XYZ= -0.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -324.6123 YYYY= -369.6400 ZZZZ= -91.7901 XXXY= -15.7442 XXXZ= -5.6098 YYYX= -17.0618 YYYZ= -9.5165 ZZZX= -1.2282 ZZZY= -4.0203 XXYY= -116.3968 XXZZ= -71.3822 YYZZ= -70.9589 XXYZ= -4.2382 YYXZ= 0.4297 ZZXY= -1.9150 N-N= 2.328648308302D+02 E-N=-1.003963063213D+03 KE= 2.312457649818D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.488 -4.524 63.417 0.941 1.389 49.594 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 0.002795487 0.088147686 0.001893907 2 1 -0.000088165 -0.000664701 -0.000068923 3 6 0.018368473 -0.029820281 -0.019812582 4 1 0.002233609 0.011305038 0.000027178 5 1 0.000723004 0.010575262 -0.002643688 6 6 -0.025575975 -0.035424280 -0.005988102 7 1 0.003210325 0.016601724 -0.002502486 8 1 0.001433664 0.011053420 0.000345102 9 6 -0.017128271 -0.078721612 -0.003598486 10 1 -0.000201384 0.000532995 -0.000015069 11 6 0.029388000 0.025914941 0.021598759 12 1 -0.000688898 -0.008069970 -0.000344735 13 1 -0.003056847 -0.012727959 0.002060340 14 6 -0.007540908 0.035967351 0.007561990 15 1 -0.001805494 -0.021378171 0.002358410 16 1 -0.002066620 -0.013291443 -0.000871615 ------------------------------------------------------------------- Cartesian Forces: Max 0.088147686 RMS 0.021802448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017140508 RMS 0.003699620 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 --- -0.02707 0.00298 0.00522 0.00592 0.00782 Eigenvalues --- 0.00814 0.00966 0.01010 0.01147 0.01207 Eigenvalues --- 0.01237 0.01272 0.01285 0.01298 0.01437 Eigenvalues --- 0.01545 0.01658 0.01972 0.02160 0.02788 Eigenvalues --- 0.03222 0.03495 0.03633 0.04623 0.05836 Eigenvalues --- 0.06340 0.06471 0.07610 0.18655 0.23041 Eigenvalues --- 0.23452 0.26440 0.26602 0.28416 0.28609 Eigenvalues --- 0.29356 0.31754 0.31948 0.32461 0.33680 Eigenvalues --- 0.39035 0.39102 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 0.30005 -0.28633 -0.18420 0.18283 0.16492 R17 R15 D109 D4 R14 1 -0.15352 -0.15276 -0.14655 -0.14216 -0.14035 RFO step: Lambda0=6.474256224D-04 Lambda=-3.48496484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.01376866 RMS(Int)= 0.00040535 Iteration 2 RMS(Cart)= 0.00023123 RMS(Int)= 0.00033420 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00007 0.00000 0.00003 0.00003 2.03270 R2 2.62397 -0.01714 0.00000 -0.01607 -0.01559 2.60838 R3 2.62399 -0.01088 0.00000 -0.01958 -0.01937 2.60462 R4 4.77557 0.01430 0.00000 0.13267 0.13241 4.90798 R5 4.90412 -0.00075 0.00000 0.02265 0.02265 4.92677 R6 4.82090 0.00225 0.00000 0.04109 0.04141 4.86231 R7 4.76107 0.00440 0.00000 0.07331 0.07326 4.83433 R8 4.66790 0.00733 0.00000 0.08844 0.08871 4.75660 R9 2.02622 -0.00300 0.00000 -0.00185 -0.00180 2.02443 R10 2.02952 -0.00002 0.00000 -0.00115 -0.00122 2.02830 R11 4.81439 0.00265 0.00000 0.04926 0.04920 4.86359 R12 4.17653 0.00097 0.00000 -0.05091 -0.05067 4.12586 R13 4.72729 0.00363 0.00000 -0.00487 -0.00510 4.72219 R14 4.65675 -0.00126 0.00000 -0.02532 -0.02572 4.63104 R15 4.54356 0.00562 0.00000 0.02558 0.02528 4.56883 R16 4.83329 0.00344 0.00000 0.05350 0.05372 4.88701 R17 4.76399 -0.00244 0.00000 -0.03966 -0.03989 4.72410 R18 2.02954 -0.00175 0.00000 -0.00358 -0.00372 2.02582 R19 2.02621 -0.00159 0.00000 -0.00060 -0.00062 2.02559 R20 4.98309 -0.00010 0.00000 0.03461 0.03473 5.01782 R21 4.02312 0.00038 0.00000 0.00802 0.00824 4.03136 R22 4.36760 0.00098 0.00000 0.03007 0.02977 4.39737 R23 4.48383 0.00491 0.00000 0.05340 0.05339 4.53721 R24 5.00959 0.00290 0.00000 0.04407 0.04431 5.05390 R25 4.49451 0.00048 0.00000 0.01933 0.01906 4.51356 R26 4.55160 0.00294 0.00000 0.03708 0.03706 4.58866 R27 2.03266 -0.00002 0.00000 -0.00030 -0.00030 2.03237 R28 2.62397 -0.01628 0.00000 -0.01497 -0.01417 2.60980 R29 2.62399 -0.00953 0.00000 -0.01818 -0.01833 2.60566 R30 2.02622 -0.00214 0.00000 -0.00027 -0.00031 2.02591 R31 2.02952 -0.00011 0.00000 -0.00147 -0.00145 2.02807 R32 2.02954 -0.00237 0.00000 -0.00430 -0.00462 2.02492 R33 2.02621 -0.00236 0.00000 -0.00140 -0.00142 2.02479 A1 2.05681 0.00137 0.00000 0.00332 0.00324 2.06005 A2 2.05684 0.00143 0.00000 0.00604 0.00605 2.06289 A3 2.07801 -0.00083 0.00000 0.00263 0.00270 2.08071 A4 1.76384 0.00170 0.00000 0.01554 0.01559 1.77943 A5 1.34382 0.00178 0.00000 0.01834 0.01845 1.36227 A6 1.83805 0.00072 0.00000 0.01040 0.01036 1.84841 A7 1.40887 0.00177 0.00000 0.01767 0.01767 1.42654 A8 2.16954 -0.00280 0.00000 -0.00936 -0.01091 2.15862 A9 1.86324 -0.00503 0.00000 -0.03935 -0.03940 1.82384 A10 2.14416 -0.00543 0.00000 -0.05135 -0.05124 2.09291 A11 1.92304 -0.00765 0.00000 -0.04022 -0.04043 1.88261 A12 2.14582 -0.00688 0.00000 -0.04530 -0.04548 2.10034 A13 0.87434 -0.00363 0.00000 -0.01858 -0.01860 0.85574 A14 0.88929 -0.00389 0.00000 -0.02607 -0.02572 0.86358 A15 1.00113 -0.00673 0.00000 -0.02087 -0.02088 0.98025 A16 1.14014 -0.00628 0.00000 -0.02558 -0.02544 1.11469 A17 1.13970 -0.00570 0.00000 -0.02511 -0.02508 1.11462 A18 1.07797 -0.00532 0.00000 -0.02746 -0.02734 1.05063 A19 2.11918 -0.00124 0.00000 0.00081 -0.00096 2.11822 A20 2.11398 0.00396 0.00000 0.00126 0.00026 2.11424 A21 2.00049 0.00240 0.00000 0.03301 0.03318 2.03368 A22 2.05003 -0.00273 0.00000 -0.00206 -0.00266 2.04737 A23 2.09273 -0.00106 0.00000 0.02974 0.02951 2.12224 A24 1.29027 0.00340 0.00000 0.03416 0.03423 1.32450 A25 1.30066 0.00162 0.00000 0.03532 0.03535 1.33602 A26 1.41472 -0.00223 0.00000 0.00526 0.00516 1.41988 A27 2.08802 -0.00189 0.00000 0.00621 0.00599 2.09401 A28 0.88030 -0.00497 0.00000 -0.00830 -0.00851 0.87178 A29 0.88619 -0.00225 0.00000 -0.00483 -0.00511 0.88108 A30 0.75660 -0.00144 0.00000 0.00115 0.00102 0.75762 A31 2.11396 0.00370 0.00000 0.00668 0.00598 2.11994 A32 2.11920 -0.00128 0.00000 -0.00295 -0.00383 2.11537 A33 2.01711 0.00343 0.00000 0.02923 0.02937 2.04648 A34 2.05002 -0.00242 0.00000 -0.00373 -0.00421 2.04582 A35 2.03790 -0.00055 0.00000 0.00356 0.00328 2.04119 A36 1.28389 0.00031 0.00000 0.01285 0.01265 1.29654 A37 2.14495 -0.00037 0.00000 0.00808 0.00793 2.15288 A38 1.30756 0.00147 0.00000 0.01976 0.01983 1.32739 A39 1.40471 0.00204 0.00000 0.01378 0.01383 1.41854 A40 0.88998 -0.00177 0.00000 -0.01038 -0.01057 0.87941 A41 0.88205 -0.00324 0.00000 -0.01319 -0.01327 0.86878 A42 0.80441 -0.00201 0.00000 -0.00986 -0.00996 0.79445 A43 0.87311 -0.00424 0.00000 -0.02110 -0.02096 0.85215 A44 0.85515 -0.00309 0.00000 -0.01849 -0.01846 0.83670 A45 2.14230 -0.00107 0.00000 -0.00114 -0.00106 2.14124 A46 0.98623 -0.00680 0.00000 -0.01908 -0.01917 0.96706 A47 1.10770 -0.00583 0.00000 -0.02086 -0.02084 1.08686 A48 1.82464 0.00173 0.00000 0.01129 0.01130 1.83594 A49 1.83888 -0.00672 0.00000 -0.02717 -0.02730 1.81158 A50 1.10893 -0.00578 0.00000 -0.02197 -0.02207 1.08686 A51 1.03506 -0.00505 0.00000 -0.02203 -0.02206 1.01300 A52 1.40106 0.00198 0.00000 0.01628 0.01627 1.41733 A53 2.04370 -0.00591 0.00000 -0.03080 -0.03100 2.01271 A54 1.87992 0.00089 0.00000 0.00932 0.00928 1.88921 A55 1.88565 -0.00606 0.00000 -0.04640 -0.04663 1.83902 A56 1.47200 0.00141 0.00000 0.01307 0.01308 1.48507 A57 2.14154 -0.00583 0.00000 -0.05478 -0.05486 2.08668 A58 2.05681 0.00187 0.00000 0.00494 0.00478 2.06159 A59 2.05684 0.00145 0.00000 0.00670 0.00667 2.06351 A60 2.16954 -0.00332 0.00000 -0.01164 -0.01296 2.15658 A61 0.88680 -0.00495 0.00000 -0.00838 -0.00866 0.87814 A62 0.86702 -0.00223 0.00000 -0.00198 -0.00223 0.86479 A63 2.18244 -0.00193 0.00000 0.01647 0.01617 2.19861 A64 0.76188 -0.00144 0.00000 0.00094 0.00072 0.76260 A65 1.97975 0.00310 0.00000 0.04147 0.04158 2.02133 A66 1.37398 0.00259 0.00000 0.02071 0.02074 1.39472 A67 1.35173 -0.00175 0.00000 0.01245 0.01231 1.36404 A68 1.39809 0.00086 0.00000 0.02128 0.02123 1.41932 A69 2.01650 -0.00098 0.00000 0.01517 0.01490 2.03140 A70 2.11918 -0.00203 0.00000 -0.00194 -0.00342 2.11576 A71 2.11398 0.00528 0.00000 0.00600 0.00458 2.11856 A72 2.05003 -0.00325 0.00000 -0.00405 -0.00477 2.04526 A73 0.90726 -0.00229 0.00000 -0.01364 -0.01370 0.89356 A74 0.90267 -0.00379 0.00000 -0.01700 -0.01698 0.88569 A75 2.13847 -0.00007 0.00000 0.01210 0.01202 2.15049 A76 0.78643 -0.00161 0.00000 -0.00703 -0.00712 0.77932 A77 1.95621 0.00001 0.00000 0.01030 0.01014 1.96635 A78 1.27939 0.00234 0.00000 0.02793 0.02792 1.30731 A79 2.11182 0.00183 0.00000 0.01442 0.01452 2.12634 A80 1.22511 0.00054 0.00000 0.01641 0.01637 1.24148 A81 1.37345 0.00299 0.00000 0.02121 0.02131 1.39476 A82 2.11396 0.00307 0.00000 0.00442 0.00374 2.11770 A83 2.11920 -0.00143 0.00000 -0.00257 -0.00327 2.11594 A84 2.05002 -0.00164 0.00000 -0.00185 -0.00238 2.04764 D1 0.00000 -0.00414 0.00000 -0.06276 -0.06286 -0.06286 D2 3.14159 0.00167 0.00000 0.02755 0.02758 -3.11401 D3 1.49378 0.00097 0.00000 -0.00094 -0.00077 1.49301 D4 3.14159 0.00234 0.00000 -0.00012 -0.00045 3.14114 D5 0.00000 0.00815 0.00000 0.09019 0.09000 0.09000 D6 -1.64781 0.00745 0.00000 0.06170 0.06164 -1.58617 D7 -2.06118 -0.00210 0.00000 -0.04837 -0.04866 -2.10983 D8 1.08041 0.00371 0.00000 0.04193 0.04179 1.12220 D9 -0.56740 0.00300 0.00000 0.01345 0.01343 -0.55396 D10 -1.69519 -0.00416 0.00000 -0.05732 -0.05720 -1.75238 D11 1.44640 0.00165 0.00000 0.03299 0.03325 1.47966 D12 -0.20141 0.00095 0.00000 0.00450 0.00489 -0.19651 D13 3.14159 -0.00262 0.00000 -0.02894 -0.02894 3.11265 D14 0.00000 0.00549 0.00000 0.04173 0.04188 0.04188 D15 -1.64844 0.00132 0.00000 0.00657 0.00674 -1.64169 D16 0.00000 -0.00910 0.00000 -0.09159 -0.09145 -0.09145 D17 3.14159 -0.00099 0.00000 -0.02091 -0.02063 3.12096 D18 1.49316 -0.00517 0.00000 -0.05607 -0.05577 1.43739 D19 -1.13143 -0.00526 0.00000 -0.03511 -0.03518 -1.16661 D20 2.01016 0.00286 0.00000 0.03556 0.03564 2.04580 D21 0.36172 -0.00132 0.00000 0.00040 0.00051 0.36223 D22 -1.53167 -0.00314 0.00000 -0.02589 -0.02644 -1.55811 D23 1.60992 0.00497 0.00000 0.04478 0.04437 1.65429 D24 -0.03851 0.00079 0.00000 0.00962 0.00924 -0.02927 D25 -2.42462 -0.00170 0.00000 -0.00253 -0.00255 -2.42716 D26 2.44221 0.00052 0.00000 0.00161 0.00163 2.44384 D27 -3.06609 0.00013 0.00000 -0.00034 -0.00044 -3.06653 D28 -1.78160 -0.00303 0.00000 -0.00164 -0.00165 -1.78326 D29 3.08522 -0.00081 0.00000 0.00251 0.00252 3.08774 D30 -2.42308 -0.00120 0.00000 0.00056 0.00046 -2.42262 D31 3.04685 -0.00064 0.00000 0.00641 0.00634 3.05319 D32 1.63049 0.00158 0.00000 0.01055 0.01051 1.64100 D33 2.40538 0.00119 0.00000 0.00860 0.00845 2.41382 D34 -1.51294 0.00085 0.00000 0.00554 0.00553 -1.50741 D35 -2.52222 -0.00055 0.00000 -0.00072 -0.00068 -2.52290 D36 -2.00788 0.00138 0.00000 0.01286 0.01297 -1.99491 D37 2.58200 0.00199 0.00000 0.00941 0.00958 2.59158 D38 1.57272 0.00059 0.00000 0.00315 0.00337 1.57609 D39 2.08706 0.00253 0.00000 0.01673 0.01702 2.10408 D40 3.00387 0.00151 0.00000 0.00422 0.00451 3.00838 D41 1.99458 0.00011 0.00000 -0.00204 -0.00170 1.99289 D42 2.50892 0.00205 0.00000 0.01154 0.01196 2.52088 D43 -2.80973 0.00180 0.00000 0.00199 0.00237 -2.80736 D44 2.46417 0.00040 0.00000 -0.00427 -0.00384 2.46034 D45 2.97851 0.00234 0.00000 0.00931 0.00981 2.98833 D46 2.49496 0.00049 0.00000 0.00138 0.00143 2.49638 D47 1.47713 0.00001 0.00000 -0.00257 -0.00260 1.47454 D48 2.12146 -0.00047 0.00000 -0.01233 -0.01236 2.10910 D49 -1.58859 -0.00028 0.00000 -0.01068 -0.01060 -1.59919 D50 -2.60642 -0.00077 0.00000 -0.01463 -0.01462 -2.62103 D51 -1.96209 -0.00124 0.00000 -0.02439 -0.02438 -1.98647 D52 -2.15656 0.00051 0.00000 0.00879 0.00885 -2.14771 D53 3.10881 0.00002 0.00000 0.00484 0.00483 3.11363 D54 -2.53005 -0.00045 0.00000 -0.00492 -0.00494 -2.53499 D55 -2.61020 -0.00059 0.00000 0.00488 0.00481 -2.60539 D56 2.65516 -0.00108 0.00000 0.00093 0.00079 2.65595 D57 -2.98369 -0.00155 0.00000 -0.00883 -0.00897 -2.99267 D58 2.53481 0.00188 0.00000 0.00677 0.00709 2.54189 D59 2.98739 0.00263 0.00000 0.00783 0.00821 2.99560 D60 -1.97091 0.00101 0.00000 0.00858 0.00871 -1.96220 D61 2.13286 0.00186 0.00000 0.00881 0.00915 2.14201 D62 3.00946 0.00144 0.00000 0.00339 0.00372 3.01318 D63 -2.82114 0.00220 0.00000 0.00445 0.00483 -2.81631 D64 -1.49625 0.00057 0.00000 0.00520 0.00534 -1.49091 D65 2.60751 0.00142 0.00000 0.00542 0.00578 2.61329 D66 2.01291 0.00022 0.00000 -0.00403 -0.00380 2.00911 D67 2.46549 0.00098 0.00000 -0.00297 -0.00268 2.46281 D68 -2.49281 -0.00065 0.00000 -0.00222 -0.00218 -2.49499 D69 1.61096 0.00020 0.00000 -0.00199 -0.00174 1.60922 D70 -2.01710 0.00023 0.00000 -0.01786 -0.01739 -2.03449 D71 -0.95070 -0.00055 0.00000 0.02028 0.02001 -0.93069 D72 -2.51216 -0.00053 0.00000 -0.00531 -0.00547 -2.51764 D73 -2.98225 -0.00159 0.00000 -0.00612 -0.00645 -2.98870 D74 2.09525 -0.00038 0.00000 -0.00846 -0.00855 2.08670 D75 -1.94876 -0.00149 0.00000 -0.02691 -0.02683 -1.97558 D76 -2.11655 0.00004 0.00000 0.00351 0.00351 -2.11304 D77 -2.58664 -0.00102 0.00000 0.00270 0.00253 -2.58410 D78 2.49087 0.00019 0.00000 0.00036 0.00043 2.49130 D79 -1.55315 -0.00092 0.00000 -0.01809 -0.01784 -1.57099 D80 3.10702 0.00042 0.00000 0.00585 0.00581 3.11283 D81 2.63694 -0.00064 0.00000 0.00505 0.00483 2.64177 D82 1.43126 0.00057 0.00000 0.00270 0.00273 1.43398 D83 -2.61275 -0.00053 0.00000 -0.01575 -0.01555 -2.62830 D84 1.88821 0.00164 0.00000 0.02273 0.02258 1.91080 D85 1.03094 0.00037 0.00000 -0.01108 -0.01076 1.02018 D86 -0.54821 0.00261 0.00000 0.01288 0.01258 -0.53563 D87 -2.13402 -0.00166 0.00000 -0.03781 -0.03814 -2.17216 D88 1.00757 0.00452 0.00000 0.05567 0.05555 1.06312 D89 -0.19309 0.00068 0.00000 0.00573 0.00580 -0.18729 D90 -1.77889 -0.00358 0.00000 -0.04496 -0.04492 -1.82381 D91 1.36270 0.00260 0.00000 0.04852 0.04877 1.41147 D92 1.58581 0.00011 0.00000 -0.00961 -0.00964 1.57617 D93 0.00000 -0.00416 0.00000 -0.06030 -0.06036 -0.06036 D94 3.14159 0.00202 0.00000 0.03318 0.03333 -3.10826 D95 -1.55579 0.00625 0.00000 0.05088 0.05058 -1.50520 D96 3.14159 0.00198 0.00000 0.00019 -0.00014 3.14145 D97 0.00000 0.00817 0.00000 0.09367 0.09355 0.09355 D98 0.35605 -0.00124 0.00000 -0.00015 -0.00026 0.35579 D99 -1.11557 -0.00461 0.00000 -0.03158 -0.03170 -1.14727 D100 2.02602 0.00307 0.00000 0.03643 0.03637 2.06239 D101 -0.04345 0.00058 0.00000 0.00830 0.00787 -0.03557 D102 -1.51507 -0.00279 0.00000 -0.02314 -0.02357 -1.53863 D103 1.62653 0.00489 0.00000 0.04488 0.04450 1.67103 D104 -1.66997 0.00061 0.00000 0.00143 0.00150 -1.66848 D105 3.14159 -0.00276 0.00000 -0.03000 -0.02994 3.11165 D106 0.00000 0.00492 0.00000 0.03801 0.03812 0.03812 D107 1.47162 -0.00554 0.00000 -0.05906 -0.05879 1.41283 D108 0.00000 -0.00890 0.00000 -0.09050 -0.09023 -0.09023 D109 3.14159 -0.00123 0.00000 -0.02248 -0.02216 3.11943 Item Value Threshold Converged? Maximum Force 0.017141 0.000450 NO RMS Force 0.003700 0.000300 NO Maximum Displacement 0.082983 0.001800 NO RMS Displacement 0.013853 0.001200 NO Predicted change in Energy=-1.649485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529892 3.247481 -0.920142 2 1 0 0.539368 3.245548 -1.995754 3 6 0 -0.683899 3.406260 -0.282402 4 1 0 -1.585113 3.581439 -0.834459 5 1 0 -0.747863 3.440852 0.788462 6 6 0 1.717315 3.020837 -0.258037 7 1 0 1.773069 3.037251 0.812405 8 1 0 2.635128 2.884610 -0.794711 9 6 0 0.070718 1.027678 0.347550 10 1 0 -0.018365 0.978024 1.418186 11 6 0 -1.072985 1.260627 -0.390673 12 1 0 -2.033133 1.334480 0.080482 13 1 0 -1.049553 1.290223 -1.463216 14 6 0 1.328523 0.923863 -0.207782 15 1 0 1.471917 0.939621 -1.269567 16 1 0 2.193930 0.762380 0.402997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075656 0.000000 3 C 1.380294 2.111347 0.000000 4 H 2.142922 2.444350 1.071280 0.000000 5 H 2.142283 3.073592 1.073330 1.831563 0.000000 6 C 1.378305 2.111330 2.432072 3.398907 2.710844 7 H 2.142756 3.074275 2.715044 3.779641 2.553148 8 H 2.139960 2.442333 3.398606 4.277567 3.776304 9 C 2.597192 3.260315 2.573701 3.265059 2.586094 10 H 3.304360 4.136148 3.038300 3.782443 2.644662 11 C 2.607132 3.019251 2.183312 2.417723 2.499888 12 H 3.351107 3.818468 2.498878 2.467116 2.567091 13 H 2.573021 2.575183 2.450640 2.435535 3.128302 14 C 2.558216 3.034771 3.196515 3.993083 3.411615 15 H 2.517087 2.591195 3.421454 4.063736 3.926711 16 H 3.270389 3.828538 3.967590 4.874377 3.997116 6 7 8 9 10 6 C 0.000000 7 H 1.072019 0.000000 8 H 1.071894 1.830100 0.000000 9 C 2.655316 2.674410 3.365881 0.000000 10 H 3.161550 2.795822 3.946265 1.075483 0.000000 11 C 3.301773 3.564240 4.068251 1.381048 2.112832 12 H 4.126047 4.233475 4.996151 2.142811 2.444546 13 H 3.478943 4.024643 4.070116 2.145416 3.076247 14 C 2.133304 2.388474 2.428216 1.378857 2.112064 15 H 2.326988 2.970749 2.315498 2.141538 3.073505 16 H 2.400991 2.349420 2.476493 2.140441 2.443637 11 12 13 14 15 11 C 0.000000 12 H 1.072066 0.000000 13 H 1.073207 1.830953 0.000000 14 C 2.431893 3.398887 2.713961 0.000000 15 H 2.711462 3.776761 2.553083 1.071540 0.000000 16 H 3.398661 4.277777 3.779094 1.071474 1.830352 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 0.607031 1.077980 -0.356293 2 1 0 0.692222 1.317942 -1.401375 3 6 0 -0.530290 1.484344 0.311973 4 1 0 -1.282665 2.071949 -0.174125 5 1 0 -0.655796 1.293568 1.360730 6 6 0 1.604378 0.322435 0.221786 7 1 0 1.585758 0.075051 1.264705 8 1 0 2.462971 0.012776 -0.340252 9 6 0 -0.642597 -1.086630 0.349609 10 1 0 -0.819320 -1.345976 1.378283 11 6 0 -1.591244 -0.322627 -0.301285 12 1 0 -2.505452 -0.040910 0.182639 13 1 0 -1.482807 -0.059208 -1.335995 14 6 0 0.548291 -1.476237 -0.225925 15 1 0 0.764464 -1.268083 -1.254585 16 1 0 1.267211 -2.052701 0.320791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044481 4.1521386 2.5399675 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 233.0040520206 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) = -231.581519255 A.U. after 14 cycles Convg = 0.2387D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004370159 0.070296743 -0.001148536 2 1 0.000133589 -0.000161445 -0.000036411 3 6 0.006743635 -0.028029265 -0.014124128 4 1 0.001114977 0.010290804 0.000122854 5 1 0.000543082 0.009574936 -0.002100858 6 6 -0.015860835 -0.031024936 -0.004801768 7 1 0.002643555 0.014413351 -0.001180408 8 1 0.001887084 0.009310842 0.000577655 9 6 -0.011782249 -0.063499059 -0.000871905 10 1 -0.000177730 0.000246147 -0.000010391 11 6 0.017608123 0.026502265 0.015908549 12 1 -0.001127297 -0.006936181 -0.000644236 13 1 -0.002517715 -0.011470071 0.001659160 14 6 -0.001289436 0.030420296 0.006729905 15 1 -0.001465227 -0.018509890 0.000810097 16 1 -0.000823713 -0.011424536 -0.000889581 ------------------------------------------------------------------- Cartesian Forces: Max 0.070296743 RMS 0.017569886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011144425 RMS 0.002548986 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 --- -0.02702 0.00297 0.00534 0.00598 0.00787 Eigenvalues --- 0.00813 0.00968 0.01009 0.01151 0.01207 Eigenvalues --- 0.01236 0.01267 0.01285 0.01296 0.01433 Eigenvalues --- 0.01544 0.01656 0.01970 0.02158 0.02745 Eigenvalues --- 0.03219 0.03492 0.03629 0.04623 0.05829 Eigenvalues --- 0.06327 0.06462 0.07590 0.18636 0.23032 Eigenvalues --- 0.23447 0.26436 0.26598 0.28384 0.28604 Eigenvalues --- 0.29365 0.31747 0.31938 0.32445 0.33690 Eigenvalues --- 0.39035 0.39101 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 0.30147 -0.28690 -0.18482 0.18385 0.16556 R15 R17 D109 D4 R14 1 -0.15407 -0.15354 -0.14565 -0.14105 -0.14056 RFO step: Lambda0=1.727927350D-04 Lambda=-2.68354476D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.01342207 RMS(Int)= 0.00045471 Iteration 2 RMS(Cart)= 0.00025599 RMS(Int)= 0.00037925 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03270 0.00004 0.00000 -0.00015 -0.00015 2.03255 R2 2.60838 -0.00858 0.00000 -0.00552 -0.00511 2.60327 R3 2.60462 -0.00511 0.00000 -0.00659 -0.00619 2.59843 R4 4.90798 0.01114 0.00000 0.12937 0.12931 5.03729 R5 4.92677 0.00086 0.00000 0.02589 0.02580 4.95257 R6 4.86231 0.00255 0.00000 0.04681 0.04738 4.90968 R7 4.83433 0.00448 0.00000 0.06799 0.06784 4.90217 R8 4.75660 0.00666 0.00000 0.09599 0.09636 4.85296 R9 2.02443 -0.00143 0.00000 -0.00005 0.00009 2.02451 R10 2.02830 -0.00003 0.00000 -0.00089 -0.00096 2.02734 R11 4.86359 0.00326 0.00000 0.04984 0.04971 4.91330 R12 4.12586 -0.00033 0.00000 -0.05247 -0.05244 4.07342 R13 4.72219 0.00208 0.00000 -0.00497 -0.00530 4.71689 R14 4.63104 -0.00114 0.00000 -0.02272 -0.02304 4.60800 R15 4.56883 0.00393 0.00000 0.02744 0.02705 4.59589 R16 4.88701 0.00350 0.00000 0.05780 0.05814 4.94515 R17 4.72410 -0.00209 0.00000 -0.03781 -0.03804 4.68607 R18 2.02582 -0.00088 0.00000 -0.00182 -0.00184 2.02399 R19 2.02559 -0.00072 0.00000 0.00039 0.00046 2.02605 R20 5.01782 0.00110 0.00000 0.02855 0.02847 5.04629 R21 4.03136 -0.00033 0.00000 -0.01370 -0.01364 4.01772 R22 4.39737 0.00110 0.00000 0.02672 0.02637 4.42374 R23 4.53721 0.00370 0.00000 0.04517 0.04503 4.58224 R24 5.05390 0.00301 0.00000 0.04715 0.04750 5.10141 R25 4.51356 0.00042 0.00000 0.01283 0.01263 4.52619 R26 4.58866 0.00216 0.00000 0.02744 0.02727 4.61594 R27 2.03237 -0.00001 0.00000 -0.00030 -0.00030 2.03207 R28 2.60980 -0.00820 0.00000 -0.00509 -0.00437 2.60543 R29 2.60566 -0.00439 0.00000 -0.00628 -0.00633 2.59933 R30 2.02591 -0.00099 0.00000 0.00056 0.00060 2.02651 R31 2.02807 -0.00006 0.00000 -0.00110 -0.00112 2.02695 R32 2.02492 -0.00120 0.00000 -0.00224 -0.00240 2.02252 R33 2.02479 -0.00111 0.00000 0.00004 0.00013 2.02492 A1 2.06005 0.00076 0.00000 0.00296 0.00291 2.06296 A2 2.06289 0.00081 0.00000 0.00432 0.00434 2.06723 A3 2.08071 -0.00026 0.00000 0.00539 0.00538 2.08610 A4 1.77943 0.00136 0.00000 0.01786 0.01786 1.79729 A5 1.36227 0.00151 0.00000 0.02104 0.02113 1.38340 A6 1.84841 0.00067 0.00000 0.01176 0.01170 1.86012 A7 1.42654 0.00138 0.00000 0.01811 0.01814 1.44468 A8 2.15862 -0.00185 0.00000 -0.01064 -0.01235 2.14627 A9 1.82384 -0.00349 0.00000 -0.03621 -0.03628 1.78756 A10 2.09291 -0.00406 0.00000 -0.04962 -0.04958 2.04333 A11 1.88261 -0.00520 0.00000 -0.04205 -0.04221 1.84040 A12 2.10034 -0.00499 0.00000 -0.04896 -0.04914 2.05120 A13 0.85574 -0.00234 0.00000 -0.01817 -0.01825 0.83749 A14 0.86358 -0.00252 0.00000 -0.02364 -0.02341 0.84016 A15 0.98025 -0.00375 0.00000 -0.01571 -0.01582 0.96442 A16 1.11469 -0.00371 0.00000 -0.02220 -0.02216 1.09253 A17 1.11462 -0.00338 0.00000 -0.02158 -0.02167 1.09295 A18 1.05063 -0.00330 0.00000 -0.02574 -0.02571 1.02492 A19 2.11822 -0.00074 0.00000 -0.00145 -0.00333 2.11489 A20 2.11424 0.00179 0.00000 -0.00293 -0.00405 2.11019 A21 2.03368 0.00216 0.00000 0.03339 0.03355 2.06723 A22 2.04737 -0.00143 0.00000 -0.00270 -0.00346 2.04391 A23 2.12224 0.00023 0.00000 0.03317 0.03298 2.15522 A24 1.32450 0.00260 0.00000 0.03586 0.03598 1.36048 A25 1.33602 0.00183 0.00000 0.03835 0.03847 1.37449 A26 1.41988 -0.00106 0.00000 0.00755 0.00755 1.42743 A27 2.09401 -0.00096 0.00000 0.00779 0.00765 2.10166 A28 0.87178 -0.00273 0.00000 -0.00634 -0.00658 0.86521 A29 0.88108 -0.00135 0.00000 -0.00509 -0.00542 0.87566 A30 0.75762 -0.00073 0.00000 0.00126 0.00112 0.75874 A31 2.11994 0.00172 0.00000 0.00077 -0.00041 2.11953 A32 2.11537 -0.00081 0.00000 -0.00358 -0.00492 2.11045 A33 2.04648 0.00285 0.00000 0.03371 0.03377 2.08025 A34 2.04582 -0.00131 0.00000 -0.00238 -0.00316 2.04265 A35 2.04119 0.00006 0.00000 0.01189 0.01170 2.05289 A36 1.29654 0.00070 0.00000 0.01998 0.01991 1.31644 A37 2.15288 0.00038 0.00000 0.01663 0.01648 2.16936 A38 1.32739 0.00149 0.00000 0.02528 0.02540 1.35279 A39 1.41854 0.00151 0.00000 0.01778 0.01793 1.43647 A40 0.87941 -0.00105 0.00000 -0.00760 -0.00785 0.87156 A41 0.86878 -0.00177 0.00000 -0.00889 -0.00908 0.85970 A42 0.79445 -0.00117 0.00000 -0.00767 -0.00783 0.78663 A43 0.85215 -0.00266 0.00000 -0.01944 -0.01938 0.83278 A44 0.83670 -0.00197 0.00000 -0.01667 -0.01673 0.81996 A45 2.14124 -0.00049 0.00000 0.00042 0.00042 2.14166 A46 0.96706 -0.00373 0.00000 -0.01364 -0.01382 0.95323 A47 1.08686 -0.00335 0.00000 -0.01751 -0.01758 1.06929 A48 1.83594 0.00121 0.00000 0.01201 0.01200 1.84794 A49 1.81158 -0.00424 0.00000 -0.02761 -0.02774 1.78384 A50 1.08686 -0.00334 0.00000 -0.01763 -0.01781 1.06905 A51 1.01300 -0.00302 0.00000 -0.01971 -0.01982 0.99318 A52 1.41733 0.00150 0.00000 0.01712 0.01711 1.43444 A53 2.01271 -0.00400 0.00000 -0.03266 -0.03287 1.97984 A54 1.88921 0.00071 0.00000 0.00943 0.00941 1.89861 A55 1.83902 -0.00424 0.00000 -0.04240 -0.04264 1.79638 A56 1.48507 0.00107 0.00000 0.01254 0.01258 1.49765 A57 2.08668 -0.00440 0.00000 -0.05248 -0.05260 2.03408 A58 2.06159 0.00104 0.00000 0.00344 0.00331 2.06489 A59 2.06351 0.00083 0.00000 0.00488 0.00484 2.06835 A60 2.15658 -0.00212 0.00000 -0.01144 -0.01286 2.14372 A61 0.87814 -0.00271 0.00000 -0.00681 -0.00710 0.87104 A62 0.86479 -0.00123 0.00000 -0.00152 -0.00180 0.86298 A63 2.19861 -0.00058 0.00000 0.01876 0.01848 2.21709 A64 0.76260 -0.00074 0.00000 0.00063 0.00039 0.76299 A65 2.02133 0.00279 0.00000 0.04100 0.04106 2.06240 A66 1.39472 0.00179 0.00000 0.02140 0.02147 1.41620 A67 1.36404 -0.00063 0.00000 0.01570 0.01572 1.37976 A68 1.41932 0.00102 0.00000 0.02269 0.02268 1.44201 A69 2.03140 -0.00028 0.00000 0.01730 0.01720 2.04861 A70 2.11576 -0.00118 0.00000 -0.00260 -0.00413 2.11163 A71 2.11856 0.00252 0.00000 -0.00121 -0.00277 2.11579 A72 2.04526 -0.00177 0.00000 -0.00368 -0.00449 2.04077 A73 0.89356 -0.00139 0.00000 -0.01072 -0.01088 0.88267 A74 0.88569 -0.00214 0.00000 -0.01235 -0.01247 0.87321 A75 2.15049 0.00070 0.00000 0.02171 0.02160 2.17208 A76 0.77932 -0.00089 0.00000 -0.00459 -0.00472 0.77460 A77 1.96635 0.00060 0.00000 0.02011 0.02001 1.98636 A78 1.30731 0.00221 0.00000 0.03449 0.03452 1.34183 A79 2.12634 0.00154 0.00000 0.01832 0.01836 2.14470 A80 1.24148 0.00099 0.00000 0.02463 0.02470 1.26619 A81 1.39476 0.00226 0.00000 0.02589 0.02612 1.42088 A82 2.11770 0.00134 0.00000 -0.00075 -0.00188 2.11582 A83 2.11594 -0.00084 0.00000 -0.00299 -0.00412 2.11181 A84 2.04764 -0.00086 0.00000 -0.00121 -0.00215 2.04549 D1 -0.06286 -0.00371 0.00000 -0.06307 -0.06311 -0.12597 D2 -3.11401 0.00159 0.00000 0.03203 0.03197 -3.08204 D3 1.49301 0.00052 0.00000 0.00185 0.00206 1.49507 D4 3.14114 0.00150 0.00000 0.00129 0.00090 -3.14115 D5 0.09000 0.00680 0.00000 0.09638 0.09598 0.18597 D6 -1.58617 0.00573 0.00000 0.06620 0.06606 -1.52011 D7 -2.10983 -0.00244 0.00000 -0.05310 -0.05320 -2.16303 D8 1.12220 0.00287 0.00000 0.04199 0.04188 1.16408 D9 -0.55396 0.00180 0.00000 0.01181 0.01197 -0.54200 D10 -1.75238 -0.00355 0.00000 -0.05854 -0.05841 -1.81080 D11 1.47966 0.00176 0.00000 0.03655 0.03667 1.51632 D12 -0.19651 0.00069 0.00000 0.00637 0.00675 -0.18976 D13 3.11265 -0.00241 0.00000 -0.03850 -0.03841 3.07425 D14 0.04188 0.00442 0.00000 0.05086 0.05093 0.09281 D15 -1.64169 0.00101 0.00000 0.00719 0.00728 -1.63442 D16 -0.09145 -0.00762 0.00000 -0.10300 -0.10261 -0.19406 D17 3.12096 -0.00080 0.00000 -0.01364 -0.01327 3.10769 D18 1.43739 -0.00421 0.00000 -0.05731 -0.05693 1.38046 D19 -1.16661 -0.00401 0.00000 -0.04405 -0.04397 -1.21058 D20 2.04580 0.00281 0.00000 0.04531 0.04536 2.09116 D21 0.36223 -0.00060 0.00000 0.00163 0.00171 0.36394 D22 -1.55811 -0.00277 0.00000 -0.03625 -0.03665 -1.59477 D23 1.65429 0.00405 0.00000 0.05311 0.05268 1.70698 D24 -0.02927 0.00065 0.00000 0.00943 0.00903 -0.02025 D25 -2.42716 -0.00091 0.00000 -0.00230 -0.00233 -2.42949 D26 2.44384 0.00022 0.00000 0.00059 0.00060 2.44444 D27 -3.06653 0.00000 0.00000 -0.00233 -0.00242 -3.06895 D28 -1.78326 -0.00151 0.00000 -0.00002 -0.00003 -1.78329 D29 3.08774 -0.00038 0.00000 0.00288 0.00289 3.09063 D30 -2.42262 -0.00060 0.00000 -0.00005 -0.00013 -2.42276 D31 3.05319 -0.00018 0.00000 0.00735 0.00730 3.06049 D32 1.64100 0.00094 0.00000 0.01025 0.01023 1.65123 D33 2.41382 0.00073 0.00000 0.00732 0.00720 2.42103 D34 -1.50741 0.00055 0.00000 0.00574 0.00574 -1.50167 D35 -2.52290 -0.00029 0.00000 0.00086 0.00091 -2.52199 D36 -1.99491 0.00111 0.00000 0.01363 0.01373 -1.98117 D37 2.59158 0.00139 0.00000 0.01147 0.01169 2.60327 D38 1.57609 0.00055 0.00000 0.00658 0.00686 1.58295 D39 2.10408 0.00195 0.00000 0.01936 0.01969 2.12377 D40 3.00838 0.00092 0.00000 0.00430 0.00458 3.01296 D41 1.99289 0.00008 0.00000 -0.00058 -0.00025 1.99264 D42 2.52088 0.00148 0.00000 0.01219 0.01258 2.53346 D43 -2.80736 0.00102 0.00000 0.00261 0.00295 -2.80441 D44 2.46034 0.00018 0.00000 -0.00228 -0.00188 2.45846 D45 2.98833 0.00158 0.00000 0.01050 0.01095 2.99928 D46 2.49638 0.00026 0.00000 -0.00020 -0.00019 2.49619 D47 1.47454 -0.00011 0.00000 -0.00440 -0.00445 1.47009 D48 2.10910 -0.00065 0.00000 -0.01462 -0.01466 2.09444 D49 -1.59919 -0.00037 0.00000 -0.00995 -0.01002 -1.60921 D50 -2.62103 -0.00074 0.00000 -0.01415 -0.01429 -2.63532 D51 -1.98647 -0.00128 0.00000 -0.02437 -0.02449 -2.01096 D52 -2.14771 0.00059 0.00000 0.01028 0.01029 -2.13742 D53 3.11363 0.00021 0.00000 0.00608 0.00602 3.11966 D54 -2.53499 -0.00032 0.00000 -0.00414 -0.00419 -2.53917 D55 -2.60539 -0.00005 0.00000 0.00696 0.00689 -2.59850 D56 2.65595 -0.00043 0.00000 0.00276 0.00263 2.65858 D57 -2.99267 -0.00096 0.00000 -0.00746 -0.00758 -3.00025 D58 2.54189 0.00123 0.00000 0.00671 0.00700 2.54889 D59 2.99560 0.00165 0.00000 0.00811 0.00845 3.00404 D60 -1.96220 0.00082 0.00000 0.00865 0.00880 -1.95340 D61 2.14201 0.00140 0.00000 0.01105 0.01142 2.15343 D62 3.01318 0.00085 0.00000 0.00366 0.00397 3.01715 D63 -2.81631 0.00128 0.00000 0.00506 0.00542 -2.81088 D64 -1.49091 0.00045 0.00000 0.00561 0.00577 -1.48514 D65 2.61329 0.00102 0.00000 0.00800 0.00839 2.62168 D66 2.00911 0.00002 0.00000 -0.00329 -0.00309 2.00601 D67 2.46281 0.00045 0.00000 -0.00189 -0.00165 2.46116 D68 -2.49499 -0.00038 0.00000 -0.00135 -0.00130 -2.49628 D69 1.60922 0.00019 0.00000 0.00105 0.00133 1.61055 D70 -2.03449 -0.00037 0.00000 -0.01815 -0.01764 -2.05213 D71 -0.93069 0.00024 0.00000 0.02000 0.01976 -0.91093 D72 -2.51764 -0.00043 0.00000 -0.00477 -0.00499 -2.52263 D73 -2.98870 -0.00095 0.00000 -0.00467 -0.00502 -2.99372 D74 2.08670 -0.00051 0.00000 -0.00998 -0.01012 2.07659 D75 -1.97558 -0.00147 0.00000 -0.02662 -0.02670 -2.00229 D76 -2.11304 0.00016 0.00000 0.00415 0.00409 -2.10895 D77 -2.58410 -0.00037 0.00000 0.00426 0.00406 -2.58004 D78 2.49130 0.00007 0.00000 -0.00105 -0.00103 2.49027 D79 -1.57099 -0.00089 0.00000 -0.01770 -0.01762 -1.58861 D80 3.11283 0.00043 0.00000 0.00680 0.00672 3.11955 D81 2.64177 -0.00010 0.00000 0.00690 0.00669 2.64846 D82 1.43398 0.00035 0.00000 0.00159 0.00160 1.43558 D83 -2.62830 -0.00062 0.00000 -0.01505 -0.01499 -2.64329 D84 1.91080 0.00159 0.00000 0.02460 0.02449 1.93529 D85 1.02018 -0.00033 0.00000 -0.01757 -0.01720 1.00299 D86 -0.53563 0.00152 0.00000 0.01123 0.01109 -0.52455 D87 -2.17216 -0.00194 0.00000 -0.04105 -0.04128 -2.21344 D88 1.06312 0.00373 0.00000 0.05620 0.05593 1.11906 D89 -0.18729 0.00052 0.00000 0.00772 0.00778 -0.17951 D90 -1.82381 -0.00294 0.00000 -0.04456 -0.04459 -1.86840 D91 1.41147 0.00273 0.00000 0.05269 0.05262 1.46409 D92 1.57617 -0.00023 0.00000 -0.00772 -0.00765 1.56851 D93 -0.06036 -0.00369 0.00000 -0.06000 -0.06002 -0.12038 D94 -3.10826 0.00197 0.00000 0.03725 0.03719 -3.07107 D95 -1.50520 0.00467 0.00000 0.05401 0.05375 -1.45145 D96 3.14145 0.00122 0.00000 0.00172 0.00139 -3.14035 D97 0.09355 0.00688 0.00000 0.09898 0.09859 0.19215 D98 0.35579 -0.00063 0.00000 0.00047 0.00032 0.35611 D99 -1.14727 -0.00358 0.00000 -0.04170 -0.04171 -1.18898 D100 2.06239 0.00293 0.00000 0.04653 0.04646 2.10885 D101 -0.03557 0.00046 0.00000 0.00782 0.00737 -0.02820 D102 -1.53863 -0.00248 0.00000 -0.03435 -0.03466 -1.57330 D103 1.67103 0.00402 0.00000 0.05388 0.05350 1.72453 D104 -1.66848 0.00044 0.00000 0.00258 0.00258 -1.66590 D105 3.11165 -0.00251 0.00000 -0.03959 -0.03945 3.07220 D106 0.03812 0.00400 0.00000 0.04864 0.04872 0.08684 D107 1.41283 -0.00447 0.00000 -0.05926 -0.05899 1.35384 D108 -0.09023 -0.00741 0.00000 -0.10142 -0.10102 -0.19125 D109 3.11943 -0.00090 0.00000 -0.01319 -0.01285 3.10658 Item Value Threshold Converged? Maximum Force 0.011144 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.085358 0.001800 NO RMS Displacement 0.013493 0.001200 NO Predicted change in Energy=-1.347048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532010 3.282411 -0.931644 2 1 0 0.545257 3.290717 -2.007108 3 6 0 -0.684166 3.396412 -0.294719 4 1 0 -1.580204 3.605226 -0.843584 5 1 0 -0.743148 3.447710 0.775254 6 6 0 1.704102 3.014942 -0.264286 7 1 0 1.759911 3.054354 0.804579 8 1 0 2.627888 2.902534 -0.796701 9 6 0 0.071227 0.995919 0.358762 10 1 0 -0.018090 0.940470 1.428937 11 6 0 -1.060008 1.275510 -0.378155 12 1 0 -2.024340 1.325750 0.088257 13 1 0 -1.038344 1.278712 -1.450545 14 6 0 1.326098 0.923720 -0.199902 15 1 0 1.460930 0.911066 -1.261571 16 1 0 2.189828 0.735722 0.405766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075578 0.000000 3 C 1.377590 2.110670 0.000000 4 H 2.138554 2.443418 1.071327 0.000000 5 H 2.137019 3.070207 1.072824 1.829237 0.000000 6 C 1.375029 2.111019 2.418733 3.386840 2.693875 7 H 2.138743 3.071943 2.701661 3.765139 2.533948 8 H 2.134296 2.439902 3.386089 4.266616 3.759274 9 C 2.665617 3.329887 2.600004 3.313811 2.616860 10 H 3.370407 4.200885 3.073483 3.834773 2.690589 11 C 2.620787 3.048184 2.155561 2.432038 2.479760 12 H 3.376929 3.854152 2.496073 2.502318 2.572185 13 H 2.598092 2.620252 2.438448 2.464687 3.121839 14 C 2.594118 3.078699 3.188158 4.006419 3.406352 15 H 2.568077 2.656506 3.422452 4.084325 3.929527 16 H 3.320037 3.880022 3.978666 4.899803 4.011701 6 7 8 9 10 6 C 0.000000 7 H 1.071047 0.000000 8 H 1.072139 1.827712 0.000000 9 C 2.670380 2.699549 3.392166 0.000000 10 H 3.183769 2.831893 3.975469 1.075326 0.000000 11 C 3.267858 3.537667 4.052526 1.378735 2.112683 12 H 4.108399 4.221581 4.991255 2.138542 2.443544 13 H 3.455824 4.008581 4.062705 2.141195 3.073556 14 C 2.126087 2.395157 2.442649 1.375507 2.111927 15 H 2.340941 2.991998 2.354536 2.136341 3.070374 16 H 2.424818 2.391638 2.516524 2.135037 2.442069 11 12 13 14 15 11 C 0.000000 12 H 1.072381 0.000000 13 H 1.072614 1.828200 0.000000 14 C 2.418477 3.386753 2.698280 0.000000 15 H 2.695991 3.760466 2.533228 1.070272 0.000000 16 H 3.386345 4.267102 3.763220 1.071544 1.828127 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 0.841052 0.962299 -0.342707 2 1 0 0.991826 1.195785 -1.381754 3 6 0 -0.218143 1.553458 0.310278 4 1 0 -0.807158 2.313028 -0.162856 5 1 0 -0.376988 1.394207 1.359258 6 6 0 1.620777 -0.015610 0.228632 7 1 0 1.553913 -0.244403 1.272818 8 1 0 2.418345 -0.475370 -0.320902 9 6 0 -0.873833 -0.962381 0.335739 10 1 0 -1.112709 -1.193838 1.358330 11 6 0 -1.603826 0.019281 -0.300156 12 1 0 -2.459194 0.463304 0.170153 13 1 0 -1.448852 0.243493 -1.337562 14 6 0 0.229713 -1.556289 -0.231252 15 1 0 0.471783 -1.406612 -1.262988 16 1 0 0.794596 -2.294149 0.302297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5282763 4.1147592 2.5262177 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 232.8290022313 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) = -231.594947350 A.U. after 14 cycles Convg = 0.5786D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004823634 0.053735214 -0.001113111 2 1 0.000282545 0.000291209 -0.000004617 3 6 0.000949176 -0.024881354 -0.010701351 4 1 0.000537455 0.008640261 0.000412506 5 1 0.000174561 0.008281588 -0.001612501 6 6 -0.010318691 -0.025840051 -0.004510193 7 1 0.002288033 0.011902672 -0.000525600 8 1 0.001888051 0.007575203 0.000939608 9 6 -0.008089446 -0.048842837 -0.000471681 10 1 -0.000110075 -0.000025486 0.000000293 11 6 0.010836539 0.024302070 0.012212211 12 1 -0.001150425 -0.005619841 -0.000900264 13 1 -0.002320509 -0.009794502 0.001265685 14 6 0.001355633 0.025051782 0.006045205 15 1 -0.000951736 -0.015421026 0.000063003 16 1 -0.000194745 -0.009354903 -0.001099194 ------------------------------------------------------------------- Cartesian Forces: Max 0.053735214 RMS 0.013870728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008300189 RMS 0.001843231 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 --- -0.02700 0.00298 0.00555 0.00630 0.00795 Eigenvalues --- 0.00812 0.00983 0.01008 0.01157 0.01206 Eigenvalues --- 0.01235 0.01260 0.01285 0.01302 0.01426 Eigenvalues --- 0.01541 0.01651 0.01966 0.02155 0.02695 Eigenvalues --- 0.03208 0.03484 0.03618 0.04624 0.05804 Eigenvalues --- 0.06288 0.06432 0.07529 0.18586 0.23005 Eigenvalues --- 0.23429 0.26423 0.26584 0.28284 0.28587 Eigenvalues --- 0.29325 0.31719 0.31902 0.32394 0.33667 Eigenvalues --- 0.39034 0.39099 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 -0.30317 0.28867 0.18554 -0.18514 -0.16668 R15 R17 D109 R14 D4 1 0.15495 0.15396 0.14459 0.14077 0.13953 RFO step: Lambda0=2.571357247D-05 Lambda=-2.01424501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.01325341 RMS(Int)= 0.00051630 Iteration 2 RMS(Cart)= 0.00028361 RMS(Int)= 0.00042515 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00042515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00001 0.00000 -0.00015 -0.00015 2.03239 R2 2.60327 -0.00384 0.00000 0.00037 0.00072 2.60398 R3 2.59843 -0.00218 0.00000 0.00137 0.00186 2.60029 R4 5.03729 0.00830 0.00000 0.12219 0.12220 5.15948 R5 4.95257 0.00133 0.00000 0.02680 0.02661 4.97918 R6 4.90968 0.00254 0.00000 0.05405 0.05475 4.96443 R7 4.90217 0.00379 0.00000 0.06065 0.06040 4.96257 R8 4.85296 0.00565 0.00000 0.10182 0.10226 4.95522 R9 2.02451 -0.00058 0.00000 0.00123 0.00143 2.02594 R10 2.02734 0.00004 0.00000 -0.00026 -0.00031 2.02703 R11 4.91330 0.00292 0.00000 0.04682 0.04662 4.95991 R12 4.07342 -0.00108 0.00000 -0.05416 -0.05424 4.01918 R13 4.71689 0.00104 0.00000 -0.00595 -0.00632 4.71057 R14 4.60800 -0.00096 0.00000 -0.02019 -0.02042 4.58758 R15 4.59589 0.00262 0.00000 0.02612 0.02569 4.62158 R16 4.94515 0.00316 0.00000 0.06126 0.06165 5.00680 R17 4.68607 -0.00173 0.00000 -0.03605 -0.03623 4.64983 R18 2.02399 -0.00034 0.00000 -0.00018 -0.00010 2.02388 R19 2.02605 -0.00029 0.00000 0.00111 0.00129 2.02734 R20 5.04629 0.00132 0.00000 0.02162 0.02138 5.06766 R21 4.01772 -0.00074 0.00000 -0.03039 -0.03047 3.98725 R22 4.42374 0.00104 0.00000 0.02445 0.02412 4.44786 R23 4.58224 0.00270 0.00000 0.03763 0.03739 4.61963 R24 5.10141 0.00273 0.00000 0.04938 0.04983 5.15124 R25 4.52619 0.00034 0.00000 0.00778 0.00768 4.53387 R26 4.61594 0.00151 0.00000 0.02002 0.01972 4.63566 R27 2.03207 0.00001 0.00000 -0.00015 -0.00015 2.03192 R28 2.60543 -0.00378 0.00000 0.00007 0.00069 2.60612 R29 2.59933 -0.00164 0.00000 0.00164 0.00164 2.60098 R30 2.02651 -0.00038 0.00000 0.00119 0.00129 2.02779 R31 2.02695 0.00004 0.00000 -0.00037 -0.00039 2.02655 R32 2.02252 -0.00047 0.00000 -0.00018 -0.00018 2.02234 R33 2.02492 -0.00048 0.00000 0.00109 0.00128 2.02620 A1 2.06296 0.00038 0.00000 0.00201 0.00200 2.06496 A2 2.06723 0.00040 0.00000 0.00237 0.00242 2.06965 A3 2.08610 0.00002 0.00000 0.00737 0.00731 2.09341 A4 1.79729 0.00108 0.00000 0.01968 0.01963 1.81693 A5 1.38340 0.00123 0.00000 0.02316 0.02321 1.40661 A6 1.86012 0.00058 0.00000 0.01268 0.01259 1.87270 A7 1.44468 0.00104 0.00000 0.01836 0.01843 1.46311 A8 2.14627 -0.00121 0.00000 -0.01121 -0.01297 2.13330 A9 1.78756 -0.00238 0.00000 -0.03306 -0.03315 1.75441 A10 2.04333 -0.00297 0.00000 -0.04742 -0.04745 1.99588 A11 1.84040 -0.00346 0.00000 -0.04226 -0.04238 1.79803 A12 2.05120 -0.00355 0.00000 -0.05032 -0.05048 2.00072 A13 0.83749 -0.00152 0.00000 -0.01782 -0.01793 0.81957 A14 0.84016 -0.00161 0.00000 -0.02144 -0.02133 0.81883 A15 0.96442 -0.00201 0.00000 -0.01202 -0.01218 0.95224 A16 1.09253 -0.00214 0.00000 -0.01934 -0.01940 1.07313 A17 1.09295 -0.00197 0.00000 -0.01872 -0.01887 1.07408 A18 1.02492 -0.00203 0.00000 -0.02375 -0.02379 1.00113 A19 2.11489 -0.00045 0.00000 -0.00324 -0.00513 2.10976 A20 2.11019 0.00059 0.00000 -0.00608 -0.00729 2.10290 A21 2.06723 0.00182 0.00000 0.03373 0.03388 2.10111 A22 2.04391 -0.00083 0.00000 -0.00566 -0.00658 2.03733 A23 2.15522 0.00080 0.00000 0.03442 0.03426 2.18948 A24 1.36048 0.00197 0.00000 0.03620 0.03633 1.39681 A25 1.37449 0.00174 0.00000 0.03909 0.03926 1.41374 A26 1.42743 -0.00038 0.00000 0.00895 0.00902 1.43645 A27 2.10166 -0.00035 0.00000 0.00925 0.00916 2.11082 A28 0.86521 -0.00142 0.00000 -0.00502 -0.00525 0.85995 A29 0.87566 -0.00079 0.00000 -0.00533 -0.00569 0.86997 A30 0.75874 -0.00033 0.00000 0.00090 0.00073 0.75947 A31 2.11953 0.00056 0.00000 -0.00488 -0.00643 2.11310 A32 2.11045 -0.00051 0.00000 -0.00450 -0.00620 2.10425 A33 2.08025 0.00225 0.00000 0.03616 0.03616 2.11641 A34 2.04265 -0.00078 0.00000 -0.00416 -0.00527 2.03738 A35 2.05289 0.00038 0.00000 0.01792 0.01782 2.07071 A36 1.31644 0.00085 0.00000 0.02517 0.02524 1.34169 A37 2.16936 0.00072 0.00000 0.02323 0.02309 2.19246 A38 1.35279 0.00137 0.00000 0.02957 0.02976 1.38256 A39 1.43647 0.00114 0.00000 0.02098 0.02122 1.45769 A40 0.87156 -0.00059 0.00000 -0.00556 -0.00588 0.86568 A41 0.85970 -0.00091 0.00000 -0.00581 -0.00608 0.85362 A42 0.78663 -0.00069 0.00000 -0.00662 -0.00684 0.77979 A43 0.83278 -0.00164 0.00000 -0.01798 -0.01798 0.81480 A44 0.81996 -0.00128 0.00000 -0.01543 -0.01556 0.80440 A45 2.14166 -0.00021 0.00000 0.00099 0.00095 2.14262 A46 0.95323 -0.00197 0.00000 -0.00977 -0.01000 0.94323 A47 1.06929 -0.00189 0.00000 -0.01475 -0.01490 1.05439 A48 1.84794 0.00085 0.00000 0.01249 0.01246 1.86041 A49 1.78384 -0.00264 0.00000 -0.02733 -0.02746 1.75638 A50 1.06905 -0.00187 0.00000 -0.01409 -0.01432 1.05473 A51 0.99318 -0.00178 0.00000 -0.01731 -0.01747 0.97571 A52 1.43444 0.00109 0.00000 0.01744 0.01742 1.45186 A53 1.97984 -0.00268 0.00000 -0.03306 -0.03326 1.94658 A54 1.89861 0.00056 0.00000 0.00909 0.00907 1.90769 A55 1.79638 -0.00291 0.00000 -0.03820 -0.03845 1.75793 A56 1.49765 0.00079 0.00000 0.01173 0.01180 1.50946 A57 2.03408 -0.00322 0.00000 -0.04933 -0.04952 1.98456 A58 2.06489 0.00051 0.00000 0.00195 0.00186 2.06676 A59 2.06835 0.00043 0.00000 0.00276 0.00272 2.07107 A60 2.14372 -0.00133 0.00000 -0.01101 -0.01247 2.13124 A61 0.87104 -0.00140 0.00000 -0.00570 -0.00599 0.86505 A62 0.86298 -0.00063 0.00000 -0.00144 -0.00175 0.86123 A63 2.21709 0.00011 0.00000 0.01986 0.01959 2.23668 A64 0.76299 -0.00036 0.00000 -0.00001 -0.00027 0.76271 A65 2.06240 0.00230 0.00000 0.03991 0.03995 2.10235 A66 1.41620 0.00126 0.00000 0.02177 0.02184 1.43804 A67 1.37976 0.00002 0.00000 0.01797 0.01812 1.39788 A68 1.44201 0.00099 0.00000 0.02292 0.02293 1.46494 A69 2.04861 0.00018 0.00000 0.01940 0.01941 2.06801 A70 2.11163 -0.00068 0.00000 -0.00334 -0.00485 2.10678 A71 2.11579 0.00094 0.00000 -0.00650 -0.00815 2.10764 A72 2.04077 -0.00101 0.00000 -0.00574 -0.00667 2.03410 A73 0.88267 -0.00086 0.00000 -0.00884 -0.00909 0.87359 A74 0.87321 -0.00120 0.00000 -0.00913 -0.00935 0.86386 A75 2.17208 0.00098 0.00000 0.02817 0.02806 2.20015 A76 0.77460 -0.00049 0.00000 -0.00340 -0.00358 0.77101 A77 1.98636 0.00085 0.00000 0.02766 0.02763 2.01399 A78 1.34183 0.00195 0.00000 0.03880 0.03890 1.38072 A79 2.14470 0.00120 0.00000 0.02048 0.02046 2.16516 A80 1.26619 0.00113 0.00000 0.03113 0.03133 1.29751 A81 1.42088 0.00172 0.00000 0.02910 0.02943 1.45031 A82 2.11582 0.00037 0.00000 -0.00536 -0.00688 2.10894 A83 2.11181 -0.00050 0.00000 -0.00411 -0.00558 2.10623 A84 2.04549 -0.00055 0.00000 -0.00378 -0.00518 2.04030 D1 -0.12597 -0.00311 0.00000 -0.06102 -0.06100 -0.18697 D2 -3.08204 0.00146 0.00000 0.03649 0.03635 -3.04569 D3 1.49507 0.00035 0.00000 0.00559 0.00585 1.50092 D4 -3.14115 0.00086 0.00000 0.00263 0.00225 -3.13889 D5 0.18597 0.00544 0.00000 0.10014 0.09960 0.28558 D6 -1.52011 0.00433 0.00000 0.06924 0.06911 -1.45100 D7 -2.16303 -0.00233 0.00000 -0.05435 -0.05432 -2.21735 D8 1.16408 0.00224 0.00000 0.04315 0.04304 1.20712 D9 -0.54200 0.00114 0.00000 0.01226 0.01254 -0.52946 D10 -1.81080 -0.00287 0.00000 -0.05717 -0.05707 -1.86787 D11 1.51632 0.00170 0.00000 0.04033 0.04028 1.55660 D12 -0.18976 0.00059 0.00000 0.00944 0.00978 -0.17997 D13 3.07425 -0.00210 0.00000 -0.04580 -0.04557 3.02867 D14 0.09281 0.00345 0.00000 0.05660 0.05657 0.14938 D15 -1.63442 0.00069 0.00000 0.00635 0.00635 -1.62807 D16 -0.19406 -0.00609 0.00000 -0.10962 -0.10902 -0.30308 D17 3.10769 -0.00054 0.00000 -0.00723 -0.00688 3.10082 D18 1.38046 -0.00329 0.00000 -0.05747 -0.05710 1.32337 D19 -1.21058 -0.00302 0.00000 -0.05010 -0.04985 -1.26043 D20 2.09116 0.00253 0.00000 0.05229 0.05230 2.14347 D21 0.36394 -0.00022 0.00000 0.00205 0.00208 0.36602 D22 -1.59477 -0.00234 0.00000 -0.04372 -0.04389 -1.63866 D23 1.70698 0.00321 0.00000 0.05868 0.05826 1.76524 D24 -0.02025 0.00046 0.00000 0.00843 0.00804 -0.01221 D25 -2.42949 -0.00044 0.00000 -0.00150 -0.00152 -2.43101 D26 2.44444 0.00006 0.00000 -0.00054 -0.00056 2.44388 D27 -3.06895 -0.00008 0.00000 -0.00431 -0.00440 -3.07335 D28 -1.78329 -0.00064 0.00000 0.00233 0.00234 -1.78095 D29 3.09063 -0.00013 0.00000 0.00329 0.00330 3.09394 D30 -2.42276 -0.00028 0.00000 -0.00048 -0.00054 -2.42329 D31 3.06049 0.00007 0.00000 0.00840 0.00837 3.06887 D32 1.65123 0.00057 0.00000 0.00936 0.00933 1.66057 D33 2.42103 0.00042 0.00000 0.00559 0.00549 2.42652 D34 -1.50167 0.00038 0.00000 0.00675 0.00676 -1.49491 D35 -2.52199 -0.00008 0.00000 0.00333 0.00340 -2.51858 D36 -1.98117 0.00089 0.00000 0.01401 0.01409 -1.96708 D37 2.60327 0.00102 0.00000 0.01425 0.01452 2.61779 D38 1.58295 0.00056 0.00000 0.01083 0.01117 1.59412 D39 2.12377 0.00153 0.00000 0.02151 0.02186 2.14562 D40 3.01296 0.00058 0.00000 0.00545 0.00571 3.01867 D41 1.99264 0.00012 0.00000 0.00202 0.00236 1.99500 D42 2.53346 0.00109 0.00000 0.01271 0.01304 2.54650 D43 -2.80441 0.00061 0.00000 0.00412 0.00441 -2.80000 D44 2.45846 0.00014 0.00000 0.00070 0.00106 2.45952 D45 2.99928 0.00111 0.00000 0.01138 0.01175 3.01102 D46 2.49619 0.00009 0.00000 -0.00238 -0.00240 2.49379 D47 1.47009 -0.00019 0.00000 -0.00609 -0.00615 1.46394 D48 2.09444 -0.00071 0.00000 -0.01675 -0.01677 2.07768 D49 -1.60921 -0.00043 0.00000 -0.01109 -0.01126 -1.62047 D50 -2.63532 -0.00071 0.00000 -0.01480 -0.01501 -2.65033 D51 -2.01096 -0.00124 0.00000 -0.02546 -0.02563 -2.03659 D52 -2.13742 0.00055 0.00000 0.01060 0.01053 -2.12689 D53 3.11966 0.00027 0.00000 0.00689 0.00678 3.12644 D54 -2.53917 -0.00025 0.00000 -0.00377 -0.00383 -2.54301 D55 -2.59850 0.00018 0.00000 0.00794 0.00784 -2.59066 D56 2.65858 -0.00009 0.00000 0.00423 0.00410 2.66267 D57 -3.00025 -0.00062 0.00000 -0.00643 -0.00652 -3.00677 D58 2.54889 0.00082 0.00000 0.00701 0.00726 2.55616 D59 3.00404 0.00106 0.00000 0.00856 0.00884 3.01289 D60 -1.95340 0.00067 0.00000 0.00856 0.00869 -1.94471 D61 2.15343 0.00110 0.00000 0.01322 0.01358 2.16701 D62 3.01715 0.00051 0.00000 0.00475 0.00503 3.02218 D63 -2.81088 0.00075 0.00000 0.00630 0.00661 -2.80428 D64 -1.48514 0.00036 0.00000 0.00630 0.00646 -1.47869 D65 2.62168 0.00079 0.00000 0.01096 0.01134 2.63303 D66 2.00601 -0.00005 0.00000 -0.00134 -0.00115 2.00486 D67 2.46116 0.00019 0.00000 0.00021 0.00042 2.46159 D68 -2.49628 -0.00020 0.00000 0.00021 0.00028 -2.49601 D69 1.61055 0.00023 0.00000 0.00487 0.00516 1.61571 D70 -2.05213 -0.00048 0.00000 -0.01550 -0.01496 -2.06709 D71 -0.91093 0.00049 0.00000 0.01777 0.01756 -0.89338 D72 -2.52263 -0.00039 0.00000 -0.00511 -0.00537 -2.52799 D73 -2.99372 -0.00063 0.00000 -0.00434 -0.00470 -2.99842 D74 2.07659 -0.00056 0.00000 -0.01207 -0.01223 2.06436 D75 -2.00229 -0.00138 0.00000 -0.02746 -0.02763 -2.02992 D76 -2.10895 0.00013 0.00000 0.00372 0.00360 -2.10535 D77 -2.58004 -0.00010 0.00000 0.00449 0.00427 -2.57577 D78 2.49027 -0.00003 0.00000 -0.00325 -0.00327 2.48700 D79 -1.58861 -0.00086 0.00000 -0.01863 -0.01866 -1.60727 D80 3.11955 0.00037 0.00000 0.00737 0.00729 3.12684 D81 2.64846 0.00014 0.00000 0.00815 0.00796 2.65642 D82 1.43558 0.00020 0.00000 0.00041 0.00042 1.43600 D83 -2.64329 -0.00062 0.00000 -0.01497 -0.01498 -2.65827 D84 1.93529 0.00131 0.00000 0.02395 0.02390 1.95919 D85 1.00299 -0.00057 0.00000 -0.02085 -0.02048 0.98251 D86 -0.52455 0.00091 0.00000 0.01103 0.01102 -0.51353 D87 -2.21344 -0.00188 0.00000 -0.04226 -0.04239 -2.25583 D88 1.11906 0.00296 0.00000 0.05654 0.05617 1.17522 D89 -0.17951 0.00044 0.00000 0.01008 0.01013 -0.16938 D90 -1.86840 -0.00234 0.00000 -0.04320 -0.04328 -1.91168 D91 1.46409 0.00250 0.00000 0.05559 0.05527 1.51937 D92 1.56851 -0.00029 0.00000 -0.00506 -0.00492 1.56360 D93 -0.12038 -0.00307 0.00000 -0.05835 -0.05832 -0.17870 D94 -3.07107 0.00177 0.00000 0.04045 0.04023 -3.03084 D95 -1.45145 0.00346 0.00000 0.05590 0.05571 -1.39574 D96 -3.14035 0.00068 0.00000 0.00261 0.00231 -3.13804 D97 0.19215 0.00552 0.00000 0.10140 0.10086 0.29301 D98 0.35611 -0.00032 0.00000 0.00075 0.00058 0.35670 D99 -1.18898 -0.00277 0.00000 -0.04931 -0.04918 -1.23816 D100 2.10885 0.00257 0.00000 0.05319 0.05308 2.16192 D101 -0.02820 0.00029 0.00000 0.00700 0.00658 -0.02163 D102 -1.57330 -0.00215 0.00000 -0.04306 -0.04319 -1.61649 D103 1.72453 0.00319 0.00000 0.05944 0.05907 1.78360 D104 -1.66590 0.00028 0.00000 0.00318 0.00311 -1.66279 D105 3.07220 -0.00217 0.00000 -0.04689 -0.04665 3.02554 D106 0.08684 0.00317 0.00000 0.05562 0.05560 0.14244 D107 1.35384 -0.00348 0.00000 -0.05795 -0.05773 1.29612 D108 -0.19125 -0.00592 0.00000 -0.10801 -0.10749 -0.29874 D109 3.10658 -0.00058 0.00000 -0.00551 -0.00523 3.10135 Item Value Threshold Converged? Maximum Force 0.008300 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.087018 0.001800 NO RMS Displacement 0.013325 0.001200 NO Predicted change in Energy=-1.063282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533947 3.316261 -0.941957 2 1 0 0.552121 3.336765 -2.017105 3 6 0 -0.687270 3.386087 -0.307488 4 1 0 -1.577683 3.628839 -0.853013 5 1 0 -0.741937 3.456913 0.761432 6 6 0 1.693353 3.004200 -0.269791 7 1 0 1.748729 3.071792 0.797632 8 1 0 2.623958 2.920612 -0.796984 9 6 0 0.071528 0.966177 0.368656 10 1 0 -0.017182 0.904220 1.438444 11 6 0 -1.049996 1.291180 -0.365149 12 1 0 -2.018294 1.317557 0.096550 13 1 0 -1.030699 1.264866 -1.437058 14 6 0 1.327502 0.927615 -0.192997 15 1 0 1.452308 0.880156 -1.254809 16 1 0 2.188564 0.707935 0.406975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075497 0.000000 3 C 1.377969 2.112182 0.000000 4 H 2.136492 2.444684 1.072082 0.000000 5 H 2.132885 3.067457 1.072658 1.826052 0.000000 6 C 1.376013 2.113319 2.411354 3.380828 2.683096 7 H 2.135798 3.069988 2.693356 3.754990 2.520525 8 H 2.132065 2.440162 3.379424 4.261281 3.747737 9 C 2.730281 3.397427 2.624673 3.361866 2.649483 10 H 3.433365 4.264059 3.107566 3.887093 2.738587 11 C 2.634870 3.078986 2.126860 2.445632 2.460587 12 H 3.404005 3.892527 2.492727 2.537289 2.578372 13 H 2.627064 2.671056 2.427644 2.495731 3.117983 14 C 2.626080 3.119710 3.180645 4.021484 3.404535 15 H 2.622189 2.725135 3.428543 4.110663 3.939495 16 H 3.370570 3.932539 3.994168 4.929895 4.033653 6 7 8 9 10 6 C 0.000000 7 H 1.070994 0.000000 8 H 1.072822 1.825290 0.000000 9 C 2.681691 2.725919 3.419566 0.000000 10 H 3.202173 2.868353 4.004822 1.075246 0.000000 11 C 3.235660 3.515040 4.042211 1.379098 2.114094 12 H 4.093323 4.214181 4.991863 2.136554 2.444582 13 H 3.436314 3.998005 4.062968 2.136522 3.070146 14 C 2.109964 2.399223 2.453086 1.376377 2.114314 15 H 2.353705 3.017226 2.397045 2.132978 3.068158 16 H 2.444602 2.435957 2.556370 2.133073 2.442902 11 12 13 14 15 11 C 0.000000 12 H 1.073062 0.000000 13 H 1.072406 1.824849 0.000000 14 C 2.411289 3.380864 2.687478 0.000000 15 H 2.687372 3.750010 2.519235 1.070175 0.000000 16 H 3.380033 4.262119 3.751571 1.072219 1.825722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142927 -0.654367 -0.328760 2 1 0 -1.385530 -0.834065 -1.361013 3 6 0 -0.294498 -1.535210 0.306127 4 1 0 -0.021611 -2.464494 -0.153574 5 1 0 -0.098306 -1.440552 1.356434 6 6 0 -1.508921 0.546762 0.234045 7 1 0 -1.380293 0.728311 1.281672 8 1 0 -2.141514 1.229165 -0.299901 9 6 0 1.169603 0.643109 0.321772 10 1 0 1.486781 0.792613 1.338237 11 6 0 1.489565 -0.546991 -0.297259 12 1 0 2.175648 -1.234687 0.158621 13 1 0 1.281897 -0.696696 -1.338661 14 6 0 0.290407 1.544045 -0.234774 15 1 0 0.033762 1.490609 -1.272344 16 1 0 0.029787 2.445709 0.283621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5501103 4.0763681 2.5102681 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 232.5132941388 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) = -231.605525487 A.U. after 14 cycles Convg = 0.3463D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004444042 0.038253057 0.000035163 2 1 0.000357928 0.000613313 0.000014864 3 6 -0.001340844 -0.020225147 -0.008175264 4 1 0.000309073 0.006543365 0.000657561 5 1 -0.000229486 0.006683494 -0.001231738 6 6 -0.007001400 -0.020063855 -0.004156393 7 1 0.002020858 0.009128666 -0.000324530 8 1 0.001566906 0.005769975 0.001246540 9 6 -0.005140896 -0.034920341 -0.000863730 10 1 -0.000016627 -0.000218434 0.000013928 11 6 0.006740720 0.019906636 0.009171003 12 1 -0.000890125 -0.004161937 -0.000994050 13 1 -0.002234891 -0.007748945 0.000955260 14 6 0.001782666 0.019571370 0.004989433 15 1 -0.000413381 -0.012090496 -0.000059532 16 1 0.000045456 -0.007040722 -0.001278515 ------------------------------------------------------------------- Cartesian Forces: Max 0.038253057 RMS 0.010318573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005717803 RMS 0.001322157 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 --- -0.02693 0.00298 0.00560 0.00663 0.00800 Eigenvalues --- 0.00810 0.01001 0.01006 0.01160 0.01204 Eigenvalues --- 0.01233 0.01252 0.01281 0.01322 0.01420 Eigenvalues --- 0.01536 0.01643 0.01957 0.02151 0.02664 Eigenvalues --- 0.03190 0.03470 0.03598 0.04630 0.05759 Eigenvalues --- 0.06223 0.06378 0.07425 0.18501 0.22962 Eigenvalues --- 0.23396 0.26399 0.26560 0.28113 0.28553 Eigenvalues --- 0.29240 0.31667 0.31834 0.32309 0.33615 Eigenvalues --- 0.39033 0.39095 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 -0.30455 0.29178 0.18675 -0.18620 -0.16782 R15 R17 D109 R14 D4 1 0.15578 0.15503 0.14304 0.14141 0.13789 RFO step: Lambda0=4.323944165D-07 Lambda=-1.38520028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.01316594 RMS(Int)= 0.00057753 Iteration 2 RMS(Cart)= 0.00030936 RMS(Int)= 0.00047065 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00000 0.00000 -0.00003 -0.00003 2.03236 R2 2.60398 -0.00143 0.00000 0.00373 0.00406 2.60804 R3 2.60029 -0.00086 0.00000 0.00560 0.00610 2.60639 R4 5.15948 0.00572 0.00000 0.11230 0.11232 5.27180 R5 4.97918 0.00120 0.00000 0.02552 0.02522 5.00440 R6 4.96443 0.00228 0.00000 0.06294 0.06365 5.02808 R7 4.96257 0.00272 0.00000 0.05103 0.05069 5.01326 R8 4.95522 0.00440 0.00000 0.10673 0.10720 5.06242 R9 2.02594 -0.00020 0.00000 0.00191 0.00215 2.02809 R10 2.02703 0.00009 0.00000 0.00038 0.00036 2.02739 R11 4.95991 0.00217 0.00000 0.04085 0.04057 5.00049 R12 4.01918 -0.00133 0.00000 -0.05776 -0.05787 3.96131 R13 4.71057 0.00037 0.00000 -0.00930 -0.00965 4.70092 R14 4.58758 -0.00073 0.00000 -0.01854 -0.01870 4.56888 R15 4.62158 0.00158 0.00000 0.02189 0.02145 4.64303 R16 5.00680 0.00258 0.00000 0.06417 0.06456 5.07135 R17 4.64983 -0.00133 0.00000 -0.03544 -0.03555 4.61428 R18 2.02388 -0.00010 0.00000 0.00103 0.00119 2.02507 R19 2.02734 -0.00013 0.00000 0.00160 0.00186 2.02920 R20 5.06766 0.00103 0.00000 0.01348 0.01315 5.08081 R21 3.98725 -0.00089 0.00000 -0.04404 -0.04421 3.94304 R22 4.44786 0.00087 0.00000 0.02403 0.02372 4.47157 R23 4.61963 0.00179 0.00000 0.02848 0.02819 4.64781 R24 5.15124 0.00220 0.00000 0.05091 0.05145 5.20269 R25 4.53387 0.00025 0.00000 0.00399 0.00396 4.53784 R26 4.63566 0.00095 0.00000 0.01328 0.01291 4.64857 R27 2.03192 0.00003 0.00000 0.00004 0.00004 2.03196 R28 2.60612 -0.00147 0.00000 0.00313 0.00368 2.60980 R29 2.60098 -0.00043 0.00000 0.00588 0.00593 2.60690 R30 2.02779 -0.00011 0.00000 0.00148 0.00162 2.02941 R31 2.02655 0.00010 0.00000 0.00043 0.00044 2.02699 R32 2.02234 -0.00014 0.00000 0.00133 0.00150 2.02383 R33 2.02620 -0.00019 0.00000 0.00182 0.00208 2.02828 A1 2.06496 0.00014 0.00000 0.00082 0.00087 2.06583 A2 2.06965 0.00015 0.00000 0.00054 0.00063 2.07028 A3 2.09341 0.00013 0.00000 0.00923 0.00911 2.10252 A4 1.81693 0.00081 0.00000 0.02145 0.02135 1.83828 A5 1.40661 0.00093 0.00000 0.02522 0.02523 1.43184 A6 1.87270 0.00045 0.00000 0.01342 0.01330 1.88601 A7 1.46311 0.00075 0.00000 0.01878 0.01889 1.48200 A8 2.13330 -0.00076 0.00000 -0.01142 -0.01322 2.12009 A9 1.75441 -0.00155 0.00000 -0.03036 -0.03048 1.72393 A10 1.99588 -0.00206 0.00000 -0.04560 -0.04572 1.95016 A11 1.79803 -0.00220 0.00000 -0.04134 -0.04142 1.75661 A12 2.00072 -0.00238 0.00000 -0.04985 -0.04999 1.95073 A13 0.81957 -0.00095 0.00000 -0.01721 -0.01731 0.80225 A14 0.81883 -0.00101 0.00000 -0.01969 -0.01968 0.79915 A15 0.95224 -0.00102 0.00000 -0.00922 -0.00942 0.94282 A16 1.07313 -0.00119 0.00000 -0.01694 -0.01707 1.05607 A17 1.07408 -0.00111 0.00000 -0.01614 -0.01632 1.05776 A18 1.00113 -0.00121 0.00000 -0.02147 -0.02154 0.97959 A19 2.10976 -0.00027 0.00000 -0.00514 -0.00702 2.10274 A20 2.10290 0.00001 0.00000 -0.00845 -0.00975 2.09315 A21 2.10111 0.00140 0.00000 0.03456 0.03468 2.13579 A22 2.03733 -0.00059 0.00000 -0.01001 -0.01109 2.02624 A23 2.18948 0.00092 0.00000 0.03511 0.03497 2.22445 A24 1.39681 0.00143 0.00000 0.03643 0.03654 1.43336 A25 1.41374 0.00143 0.00000 0.03830 0.03851 1.45226 A26 1.43645 -0.00002 0.00000 0.00973 0.00985 1.44630 A27 2.11082 -0.00002 0.00000 0.01101 0.01095 2.12177 A28 0.85995 -0.00068 0.00000 -0.00380 -0.00403 0.85592 A29 0.86997 -0.00044 0.00000 -0.00509 -0.00547 0.86451 A30 0.75947 -0.00014 0.00000 0.00033 0.00012 0.75959 A31 2.11310 0.00000 0.00000 -0.00967 -0.01149 2.10161 A32 2.10425 -0.00035 0.00000 -0.00620 -0.00821 2.09604 A33 2.11641 0.00164 0.00000 0.03726 0.03722 2.15364 A34 2.03738 -0.00057 0.00000 -0.00848 -0.00994 2.02744 A35 2.07071 0.00047 0.00000 0.02248 0.02244 2.09315 A36 1.34169 0.00081 0.00000 0.02918 0.02937 1.37105 A37 2.19246 0.00077 0.00000 0.02817 0.02807 2.22053 A38 1.38256 0.00114 0.00000 0.03290 0.03316 1.41572 A39 1.45769 0.00086 0.00000 0.02348 0.02381 1.48150 A40 0.86568 -0.00033 0.00000 -0.00425 -0.00463 0.86105 A41 0.85362 -0.00046 0.00000 -0.00365 -0.00396 0.84966 A42 0.77979 -0.00044 0.00000 -0.00644 -0.00674 0.77305 A43 0.81480 -0.00098 0.00000 -0.01657 -0.01660 0.79820 A44 0.80440 -0.00084 0.00000 -0.01452 -0.01471 0.78969 A45 2.14262 -0.00009 0.00000 0.00072 0.00063 2.14325 A46 0.94323 -0.00098 0.00000 -0.00680 -0.00708 0.93615 A47 1.05439 -0.00103 0.00000 -0.01217 -0.01238 1.04200 A48 1.86041 0.00057 0.00000 0.01269 0.01265 1.87305 A49 1.75638 -0.00160 0.00000 -0.02666 -0.02680 1.72959 A50 1.05473 -0.00100 0.00000 -0.01096 -0.01122 1.04351 A51 0.97571 -0.00101 0.00000 -0.01455 -0.01475 0.96096 A52 1.45186 0.00075 0.00000 0.01733 0.01729 1.46915 A53 1.94658 -0.00172 0.00000 -0.03233 -0.03252 1.91406 A54 1.90769 0.00040 0.00000 0.00809 0.00807 1.91575 A55 1.75793 -0.00191 0.00000 -0.03427 -0.03455 1.72339 A56 1.50946 0.00055 0.00000 0.01046 0.01057 1.52003 A57 1.98456 -0.00224 0.00000 -0.04604 -0.04629 1.93828 A58 2.06676 0.00020 0.00000 0.00066 0.00061 2.06737 A59 2.07107 0.00019 0.00000 0.00079 0.00077 2.07184 A60 2.13124 -0.00082 0.00000 -0.01080 -0.01230 2.11894 A61 0.86505 -0.00067 0.00000 -0.00481 -0.00510 0.85996 A62 0.86123 -0.00030 0.00000 -0.00134 -0.00167 0.85956 A63 2.23668 0.00038 0.00000 0.02037 0.02011 2.25679 A64 0.76271 -0.00018 0.00000 -0.00075 -0.00104 0.76168 A65 2.10235 0.00171 0.00000 0.03870 0.03871 2.14106 A66 1.43804 0.00087 0.00000 0.02226 0.02233 1.46037 A67 1.39788 0.00031 0.00000 0.01960 0.01983 1.41771 A68 1.46494 0.00082 0.00000 0.02199 0.02203 1.48697 A69 2.06801 0.00039 0.00000 0.02201 0.02208 2.09009 A70 2.10678 -0.00038 0.00000 -0.00449 -0.00595 2.10083 A71 2.10764 0.00015 0.00000 -0.00999 -0.01170 2.09594 A72 2.03410 -0.00067 0.00000 -0.00962 -0.01069 2.02341 A73 0.87359 -0.00055 0.00000 -0.00752 -0.00784 0.86574 A74 0.86386 -0.00067 0.00000 -0.00691 -0.00720 0.85667 A75 2.20015 0.00092 0.00000 0.03168 0.03159 2.23173 A76 0.77101 -0.00030 0.00000 -0.00318 -0.00343 0.76759 A77 2.01399 0.00087 0.00000 0.03444 0.03447 2.04846 A78 1.38072 0.00155 0.00000 0.04063 0.04079 1.42151 A79 2.16516 0.00086 0.00000 0.02162 0.02155 2.18671 A80 1.29751 0.00107 0.00000 0.03720 0.03750 1.33501 A81 1.45031 0.00126 0.00000 0.03056 0.03098 1.48129 A82 2.10894 -0.00007 0.00000 -0.00917 -0.01102 2.09792 A83 2.10623 -0.00033 0.00000 -0.00614 -0.00782 2.09841 A84 2.04030 -0.00048 0.00000 -0.00900 -0.01084 2.02946 D1 -0.18697 -0.00238 0.00000 -0.05818 -0.05810 -0.24507 D2 -3.04569 0.00125 0.00000 0.04173 0.04152 -3.00417 D3 1.50092 0.00030 0.00000 0.01042 0.01074 1.51166 D4 -3.13889 0.00044 0.00000 0.00349 0.00319 -3.13570 D5 0.28558 0.00407 0.00000 0.10340 0.10280 0.38838 D6 -1.45100 0.00312 0.00000 0.07209 0.07202 -1.37897 D7 -2.21735 -0.00192 0.00000 -0.05406 -0.05390 -2.27125 D8 1.20712 0.00171 0.00000 0.04586 0.04572 1.25283 D9 -0.52946 0.00076 0.00000 0.01454 0.01494 -0.51452 D10 -1.86787 -0.00216 0.00000 -0.05502 -0.05495 -1.92282 D11 1.55660 0.00147 0.00000 0.04489 0.04466 1.60126 D12 -0.17997 0.00052 0.00000 0.01358 0.01388 -0.16609 D13 3.02867 -0.00172 0.00000 -0.05200 -0.05164 2.97704 D14 0.14938 0.00253 0.00000 0.05941 0.05927 0.20865 D15 -1.62807 0.00041 0.00000 0.00442 0.00435 -1.62372 D16 -0.30308 -0.00455 0.00000 -0.11381 -0.11305 -0.41614 D17 3.10082 -0.00030 0.00000 -0.00239 -0.00215 3.09867 D18 1.32337 -0.00242 0.00000 -0.05739 -0.05707 1.26630 D19 -1.26043 -0.00219 0.00000 -0.05407 -0.05365 -1.31408 D20 2.14347 0.00207 0.00000 0.05735 0.05726 2.20073 D21 0.36602 -0.00006 0.00000 0.00235 0.00234 0.36836 D22 -1.63866 -0.00184 0.00000 -0.04876 -0.04869 -1.68735 D23 1.76524 0.00241 0.00000 0.06266 0.06222 1.82746 D24 -0.01221 0.00029 0.00000 0.00766 0.00730 -0.00491 D25 -2.43101 -0.00017 0.00000 -0.00013 -0.00013 -2.43114 D26 2.44388 -0.00002 0.00000 -0.00202 -0.00207 2.44181 D27 -3.07335 -0.00014 0.00000 -0.00664 -0.00673 -3.08008 D28 -1.78095 -0.00014 0.00000 0.00604 0.00610 -1.77485 D29 3.09394 0.00000 0.00000 0.00415 0.00416 3.09810 D30 -2.42329 -0.00011 0.00000 -0.00048 -0.00050 -2.42379 D31 3.06887 0.00019 0.00000 0.01019 0.01017 3.07904 D32 1.66057 0.00033 0.00000 0.00830 0.00823 1.66880 D33 2.42652 0.00022 0.00000 0.00367 0.00357 2.43009 D34 -1.49491 0.00027 0.00000 0.00860 0.00861 -1.48630 D35 -2.51858 0.00006 0.00000 0.00668 0.00679 -2.51179 D36 -1.96708 0.00067 0.00000 0.01337 0.01342 -1.95365 D37 2.61779 0.00076 0.00000 0.01742 0.01771 2.63550 D38 1.59412 0.00055 0.00000 0.01549 0.01589 1.61001 D39 2.14562 0.00115 0.00000 0.02218 0.02253 2.16815 D40 3.01867 0.00038 0.00000 0.00759 0.00783 3.02649 D41 1.99500 0.00017 0.00000 0.00567 0.00601 2.00100 D42 2.54650 0.00078 0.00000 0.01236 0.01264 2.55914 D43 -2.80000 0.00036 0.00000 0.00636 0.00657 -2.79343 D44 2.45952 0.00015 0.00000 0.00444 0.00475 2.46427 D45 3.01102 0.00076 0.00000 0.01113 0.01139 3.02241 D46 2.49379 -0.00004 0.00000 -0.00532 -0.00539 2.48840 D47 1.46394 -0.00021 0.00000 -0.00780 -0.00787 1.45607 D48 2.07768 -0.00066 0.00000 -0.01894 -0.01893 2.05875 D49 -1.62047 -0.00047 0.00000 -0.01380 -0.01404 -1.63451 D50 -2.65033 -0.00063 0.00000 -0.01628 -0.01651 -2.66684 D51 -2.03659 -0.00109 0.00000 -0.02742 -0.02757 -2.06416 D52 -2.12689 0.00041 0.00000 0.01005 0.00990 -2.11699 D53 3.12644 0.00025 0.00000 0.00757 0.00743 3.13387 D54 -2.54301 -0.00021 0.00000 -0.00357 -0.00363 -2.54664 D55 -2.59066 0.00021 0.00000 0.00825 0.00812 -2.58254 D56 2.66267 0.00005 0.00000 0.00577 0.00564 2.66832 D57 -3.00677 -0.00041 0.00000 -0.00537 -0.00542 -3.01219 D58 2.55616 0.00055 0.00000 0.00686 0.00708 2.56323 D59 3.01289 0.00067 0.00000 0.00823 0.00846 3.02134 D60 -1.94471 0.00051 0.00000 0.00731 0.00743 -1.93728 D61 2.16701 0.00083 0.00000 0.01400 0.01433 2.18134 D62 3.02218 0.00031 0.00000 0.00668 0.00691 3.02909 D63 -2.80428 0.00044 0.00000 0.00806 0.00829 -2.79599 D64 -1.47869 0.00028 0.00000 0.00713 0.00726 -1.47142 D65 2.63303 0.00060 0.00000 0.01382 0.01417 2.64719 D66 2.00486 -0.00002 0.00000 0.00198 0.00218 2.00704 D67 2.46159 0.00011 0.00000 0.00336 0.00356 2.46514 D68 -2.49601 -0.00005 0.00000 0.00243 0.00253 -2.49348 D69 1.61571 0.00027 0.00000 0.00912 0.00943 1.62514 D70 -2.06709 -0.00035 0.00000 -0.01045 -0.00989 -2.07698 D71 -0.89338 0.00045 0.00000 0.01434 0.01415 -0.87922 D72 -2.52799 -0.00035 0.00000 -0.00562 -0.00589 -2.53389 D73 -2.99842 -0.00044 0.00000 -0.00425 -0.00460 -3.00302 D74 2.06436 -0.00054 0.00000 -0.01428 -0.01445 2.04991 D75 -2.02992 -0.00119 0.00000 -0.02896 -0.02916 -2.05908 D76 -2.10535 0.00006 0.00000 0.00287 0.00270 -2.10265 D77 -2.57577 -0.00003 0.00000 0.00424 0.00399 -2.57178 D78 2.48700 -0.00012 0.00000 -0.00580 -0.00586 2.48115 D79 -1.60727 -0.00077 0.00000 -0.02048 -0.02057 -1.62784 D80 3.12684 0.00029 0.00000 0.00800 0.00791 3.13475 D81 2.65642 0.00020 0.00000 0.00937 0.00920 2.66562 D82 1.43600 0.00011 0.00000 -0.00066 -0.00064 1.43536 D83 -2.65827 -0.00054 0.00000 -0.01534 -0.01535 -2.67362 D84 1.95919 0.00093 0.00000 0.02180 0.02178 1.98097 D85 0.98251 -0.00054 0.00000 -0.02230 -0.02194 0.96057 D86 -0.51353 0.00057 0.00000 0.01231 0.01240 -0.50112 D87 -2.25583 -0.00156 0.00000 -0.04204 -0.04207 -2.29790 D88 1.17522 0.00222 0.00000 0.05783 0.05741 1.23263 D89 -0.16938 0.00038 0.00000 0.01302 0.01305 -0.15633 D90 -1.91168 -0.00175 0.00000 -0.04133 -0.04142 -1.95311 D91 1.51937 0.00203 0.00000 0.05854 0.05806 1.57742 D92 1.56360 -0.00021 0.00000 -0.00204 -0.00184 1.56175 D93 -0.17870 -0.00234 0.00000 -0.05639 -0.05632 -0.23502 D94 -3.03084 0.00144 0.00000 0.04348 0.04316 -2.98768 D95 -1.39574 0.00247 0.00000 0.05769 0.05758 -1.33816 D96 -3.13804 0.00034 0.00000 0.00334 0.00310 -3.13494 D97 0.29301 0.00412 0.00000 0.10321 0.10258 0.39559 D98 0.35670 -0.00015 0.00000 0.00166 0.00149 0.35819 D99 -1.23816 -0.00208 0.00000 -0.05563 -0.05535 -1.29351 D100 2.16192 0.00204 0.00000 0.05698 0.05677 2.21870 D101 -0.02163 0.00018 0.00000 0.00708 0.00670 -0.01493 D102 -1.61649 -0.00175 0.00000 -0.05021 -0.05014 -1.66663 D103 1.78360 0.00238 0.00000 0.06240 0.06198 1.84558 D104 -1.66279 0.00017 0.00000 0.00422 0.00412 -1.65867 D105 3.02554 -0.00176 0.00000 -0.05307 -0.05272 2.97282 D106 0.14244 0.00236 0.00000 0.05954 0.05940 0.20184 D107 1.29612 -0.00251 0.00000 -0.05567 -0.05547 1.24064 D108 -0.29874 -0.00445 0.00000 -0.11296 -0.11231 -0.41105 D109 3.10135 -0.00032 0.00000 -0.00035 -0.00019 3.10116 Item Value Threshold Converged? Maximum Force 0.005718 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.088513 0.001800 NO RMS Displacement 0.013239 0.001200 NO Predicted change in Energy=-7.720677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536225 3.348564 -0.949928 2 1 0 0.560607 3.383604 -2.024561 3 6 0 -0.691880 3.374317 -0.320789 4 1 0 -1.575681 3.650859 -0.863211 5 1 0 -0.744604 3.468133 0.746649 6 6 0 1.683943 2.989707 -0.274448 7 1 0 1.739973 3.089461 0.791049 8 1 0 2.621649 2.939035 -0.795221 9 6 0 0.072000 0.938683 0.376526 10 1 0 -0.014990 0.869860 1.446057 11 6 0 -1.041837 1.307734 -0.351796 12 1 0 -2.013376 1.310361 0.105815 13 1 0 -1.027907 1.248677 -1.422716 14 6 0 1.330935 0.935055 -0.187500 15 1 0 1.445631 0.846494 -1.248618 16 1 0 2.188261 0.680629 0.406030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075481 0.000000 3 C 1.380116 2.114627 0.000000 4 H 2.135193 2.446198 1.073220 0.000000 5 H 2.129130 3.064364 1.072849 1.820914 0.000000 6 C 1.379242 2.116586 2.407199 3.377708 2.677568 7 H 2.132403 3.066771 2.689096 3.747707 2.513660 8 H 2.130878 2.440659 3.375504 4.257804 3.740183 9 C 2.789716 3.461444 2.646143 3.407007 2.683645 10 H 3.491211 4.323819 3.138826 3.937312 2.787926 11 C 2.648213 3.110499 2.096234 2.456983 2.441773 12 H 3.430646 3.932204 2.487621 2.570704 2.583879 13 H 2.660745 2.728279 2.417748 2.526575 3.116471 14 C 2.652902 3.156516 3.171679 4.034922 3.405435 15 H 2.678917 2.796835 3.437981 4.140209 3.956162 16 H 3.418439 3.982852 4.009917 4.959888 4.060529 6 7 8 9 10 6 C 0.000000 7 H 1.071622 0.000000 8 H 1.073808 1.821053 0.000000 9 C 2.688648 2.753146 3.446028 0.000000 10 H 3.215628 2.904403 4.031957 1.075267 0.000000 11 C 3.203888 3.495585 4.034712 1.381045 2.116229 12 H 4.078600 4.209795 4.994788 2.135468 2.446188 13 H 3.421087 3.993796 4.070666 2.131470 3.065838 14 C 2.086569 2.401320 2.459919 1.379514 2.117610 15 H 2.366255 3.045945 2.442809 2.129896 3.065164 16 H 2.459518 2.480257 2.594461 2.132140 2.443722 11 12 13 14 15 11 C 0.000000 12 H 1.073920 0.000000 13 H 1.072638 1.819715 0.000000 14 C 2.407474 3.378063 2.681092 0.000000 15 H 2.684126 3.743581 2.512062 1.070966 0.000000 16 H 3.376551 4.259160 3.743091 1.073321 1.821228 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319004 -0.302600 -0.314127 2 1 0 -1.629412 -0.404195 -1.338814 3 6 0 -0.717930 -1.383077 0.299063 4 1 0 -0.765115 -2.357939 -0.147276 5 1 0 -0.513319 -1.355481 1.351858 6 6 0 -1.265228 0.960278 0.237738 7 1 0 -1.107655 1.086127 1.290215 8 1 0 -1.706708 1.792395 -0.277763 9 6 0 1.336275 0.284927 0.307821 10 1 0 1.699238 0.340398 1.318455 11 6 0 1.247293 -0.955800 -0.292148 12 1 0 1.728525 -1.808230 0.149533 13 1 0 1.025573 -1.032336 -1.338826 14 6 0 0.720159 1.392602 -0.236712 15 1 0 0.488943 1.421081 -1.282034 16 1 0 0.770535 2.340192 0.264838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712898 4.0442764 2.4950601 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 232.1902503579 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) = -231.613179403 A.U. after 14 cycles Convg = 0.9314D-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 0.003233097 0.023822996 0.000942556 2 1 0.000360243 0.000768181 0.000025236 3 6 -0.001783964 -0.014180001 -0.005771647 4 1 0.000195706 0.004168554 0.000681935 5 1 -0.000555592 0.004756672 -0.000895449 6 6 -0.004274868 -0.013785134 -0.003271187 7 1 0.001687676 0.006067249 -0.000273119 8 1 0.001090103 0.003829373 0.001354165 9 6 -0.002996942 -0.021779066 -0.001081553 10 1 0.000059564 -0.000304402 0.000030342 11 6 0.003886020 0.013916964 0.006171910 12 1 -0.000527300 -0.002600620 -0.000816488 13 1 -0.002030965 -0.005366035 0.000701947 14 6 0.001481601 0.013583048 0.003383515 15 1 0.000060647 -0.008384761 0.000074033 16 1 0.000114972 -0.004513018 -0.001256196 ------------------------------------------------------------------- Cartesian Forces: Max 0.023822996 RMS 0.006767250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003413766 RMS 0.000857342 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 --- -0.02681 0.00297 0.00561 0.00680 0.00799 Eigenvalues --- 0.00806 0.01003 0.01015 0.01159 0.01201 Eigenvalues --- 0.01229 0.01246 0.01275 0.01347 0.01430 Eigenvalues --- 0.01529 0.01632 0.01946 0.02145 0.02640 Eigenvalues --- 0.03165 0.03451 0.03572 0.04635 0.05694 Eigenvalues --- 0.06134 0.06300 0.07279 0.18382 0.22902 Eigenvalues --- 0.23341 0.26363 0.26524 0.27877 0.28501 Eigenvalues --- 0.29123 0.31588 0.31730 0.32193 0.33544 Eigenvalues --- 0.39032 0.39091 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 -0.30667 0.29471 0.18787 -0.18727 -0.16889 R15 R17 R14 D109 D4 1 0.15680 0.15598 0.14207 0.14105 0.13587 RFO step: Lambda0=6.922403836D-08 Lambda=-7.80185149D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.01324847 RMS(Int)= 0.00061705 Iteration 2 RMS(Cart)= 0.00032449 RMS(Int)= 0.00050026 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00050026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00001 0.00000 0.00018 0.00018 2.03255 R2 2.60804 -0.00027 0.00000 0.00689 0.00726 2.61530 R3 2.60639 -0.00013 0.00000 0.00834 0.00883 2.61522 R4 5.27180 0.00341 0.00000 0.09962 0.09964 5.37144 R5 5.00440 0.00085 0.00000 0.02250 0.02204 5.02644 R6 5.02808 0.00180 0.00000 0.07503 0.07562 5.10370 R7 5.01326 0.00164 0.00000 0.04001 0.03960 5.05286 R8 5.06242 0.00305 0.00000 0.11022 0.11066 5.17308 R9 2.02809 -0.00005 0.00000 0.00228 0.00256 2.03065 R10 2.02739 0.00011 0.00000 0.00107 0.00111 2.02850 R11 5.00049 0.00133 0.00000 0.03158 0.03119 5.03167 R12 3.96131 -0.00118 0.00000 -0.06606 -0.06618 3.89513 R13 4.70092 -0.00001 0.00000 -0.01759 -0.01786 4.68306 R14 4.56888 -0.00048 0.00000 -0.02012 -0.02026 4.54862 R15 4.64303 0.00077 0.00000 0.01266 0.01226 4.65528 R16 5.07135 0.00184 0.00000 0.06688 0.06721 5.13856 R17 4.61428 -0.00090 0.00000 -0.03895 -0.03898 4.57530 R18 2.02507 0.00000 0.00000 0.00206 0.00227 2.02734 R19 2.02920 -0.00007 0.00000 0.00196 0.00229 2.03149 R20 5.08081 0.00065 0.00000 0.00482 0.00448 5.08529 R21 3.94304 -0.00085 0.00000 -0.05434 -0.05453 3.88852 R22 4.47157 0.00061 0.00000 0.02516 0.02484 4.49641 R23 4.64781 0.00094 0.00000 0.01625 0.01599 4.66380 R24 5.20269 0.00157 0.00000 0.04956 0.05010 5.25279 R25 4.53784 0.00013 0.00000 -0.00034 -0.00033 4.53751 R26 4.64857 0.00046 0.00000 0.00691 0.00655 4.65513 R27 2.03196 0.00004 0.00000 0.00028 0.00028 2.03224 R28 2.60980 -0.00032 0.00000 0.00596 0.00650 2.61629 R29 2.60690 0.00018 0.00000 0.00853 0.00862 2.61552 R30 2.02941 -0.00001 0.00000 0.00159 0.00174 2.03116 R31 2.02699 0.00011 0.00000 0.00125 0.00134 2.02834 R32 2.02383 -0.00003 0.00000 0.00263 0.00298 2.02681 R33 2.02828 -0.00006 0.00000 0.00233 0.00263 2.03091 A1 2.06583 0.00001 0.00000 -0.00056 -0.00039 2.06545 A2 2.07028 0.00000 0.00000 -0.00127 -0.00108 2.06920 A3 2.10252 0.00015 0.00000 0.01233 0.01216 2.11468 A4 1.83828 0.00054 0.00000 0.02476 0.02457 1.86285 A5 1.43184 0.00064 0.00000 0.02892 0.02887 1.46070 A6 1.88601 0.00030 0.00000 0.01461 0.01443 1.90044 A7 1.48200 0.00049 0.00000 0.01993 0.02008 1.50209 A8 2.12009 -0.00040 0.00000 -0.01084 -0.01271 2.10738 A9 1.72393 -0.00087 0.00000 -0.02802 -0.02819 1.69573 A10 1.95016 -0.00125 0.00000 -0.04418 -0.04435 1.90581 A11 1.75661 -0.00123 0.00000 -0.03906 -0.03909 1.71751 A12 1.95073 -0.00140 0.00000 -0.04713 -0.04724 1.90349 A13 0.80225 -0.00053 0.00000 -0.01615 -0.01624 0.78601 A14 0.79915 -0.00056 0.00000 -0.01774 -0.01781 0.78135 A15 0.94282 -0.00041 0.00000 -0.00644 -0.00666 0.93617 A16 1.05607 -0.00055 0.00000 -0.01380 -0.01399 1.04208 A17 1.05776 -0.00052 0.00000 -0.01311 -0.01331 1.04445 A18 0.97959 -0.00060 0.00000 -0.01768 -0.01777 0.96182 A19 2.10274 -0.00014 0.00000 -0.00771 -0.00959 2.09315 A20 2.09315 -0.00019 0.00000 -0.01002 -0.01141 2.08174 A21 2.13579 0.00095 0.00000 0.03708 0.03712 2.17291 A22 2.02624 -0.00046 0.00000 -0.01552 -0.01682 2.00942 A23 2.22445 0.00075 0.00000 0.03589 0.03578 2.26023 A24 1.43336 0.00091 0.00000 0.03736 0.03742 1.47078 A25 1.45226 0.00097 0.00000 0.03532 0.03561 1.48787 A26 1.44630 0.00010 0.00000 0.00863 0.00880 1.45509 A27 2.12177 0.00013 0.00000 0.01298 0.01290 2.13467 A28 0.85592 -0.00026 0.00000 -0.00216 -0.00237 0.85355 A29 0.86451 -0.00021 0.00000 -0.00381 -0.00418 0.86033 A30 0.75959 -0.00006 0.00000 0.00008 -0.00018 0.75940 A31 2.10161 -0.00023 0.00000 -0.01267 -0.01452 2.08709 A32 2.09604 -0.00020 0.00000 -0.00828 -0.01043 2.08561 A33 2.15364 0.00105 0.00000 0.03705 0.03698 2.19061 A34 2.02744 -0.00047 0.00000 -0.01507 -0.01669 2.01075 A35 2.09315 0.00042 0.00000 0.02446 0.02440 2.11755 A36 1.37105 0.00064 0.00000 0.03066 0.03088 1.40194 A37 2.22053 0.00065 0.00000 0.03159 0.03154 2.25206 A38 1.41572 0.00083 0.00000 0.03488 0.03520 1.45092 A39 1.48150 0.00056 0.00000 0.02468 0.02506 1.50656 A40 0.86105 -0.00015 0.00000 -0.00306 -0.00346 0.85759 A41 0.84966 -0.00017 0.00000 -0.00173 -0.00204 0.84762 A42 0.77305 -0.00027 0.00000 -0.00675 -0.00711 0.76594 A43 0.79820 -0.00052 0.00000 -0.01478 -0.01485 0.78335 A44 0.78969 -0.00048 0.00000 -0.01307 -0.01330 0.77639 A45 2.14325 -0.00005 0.00000 -0.00023 -0.00037 2.14288 A46 0.93615 -0.00039 0.00000 -0.00368 -0.00400 0.93215 A47 1.04200 -0.00046 0.00000 -0.00823 -0.00850 1.03350 A48 1.87305 0.00034 0.00000 0.01308 0.01300 1.88605 A49 1.72959 -0.00086 0.00000 -0.02503 -0.02519 1.70439 A50 1.04351 -0.00043 0.00000 -0.00720 -0.00749 1.03602 A51 0.96096 -0.00046 0.00000 -0.00982 -0.01005 0.95091 A52 1.46915 0.00046 0.00000 0.01723 0.01717 1.48632 A53 1.91406 -0.00097 0.00000 -0.02954 -0.02975 1.88431 A54 1.91575 0.00023 0.00000 0.00596 0.00591 1.92167 A55 1.72339 -0.00107 0.00000 -0.03010 -0.03042 1.69297 A56 1.52003 0.00033 0.00000 0.00811 0.00822 1.52825 A57 1.93828 -0.00133 0.00000 -0.04197 -0.04226 1.89602 A58 2.06737 0.00004 0.00000 -0.00076 -0.00075 2.06662 A59 2.07184 0.00004 0.00000 -0.00131 -0.00131 2.07053 A60 2.11894 -0.00044 0.00000 -0.01016 -0.01169 2.10725 A61 0.85996 -0.00026 0.00000 -0.00365 -0.00393 0.85603 A62 0.85956 -0.00011 0.00000 -0.00056 -0.00090 0.85866 A63 2.25679 0.00039 0.00000 0.02063 0.02040 2.27720 A64 0.76168 -0.00010 0.00000 -0.00103 -0.00136 0.76031 A65 2.14106 0.00109 0.00000 0.03826 0.03818 2.17924 A66 1.46037 0.00054 0.00000 0.02347 0.02350 1.48387 A67 1.41771 0.00035 0.00000 0.01986 0.02018 1.43789 A68 1.48697 0.00054 0.00000 0.01880 0.01887 1.50584 A69 2.09009 0.00041 0.00000 0.02553 0.02558 2.11567 A70 2.10083 -0.00019 0.00000 -0.00651 -0.00786 2.09297 A71 2.09594 -0.00015 0.00000 -0.01186 -0.01365 2.08230 A72 2.02341 -0.00048 0.00000 -0.01482 -0.01609 2.00732 A73 0.86574 -0.00029 0.00000 -0.00594 -0.00628 0.85946 A74 0.85667 -0.00031 0.00000 -0.00507 -0.00541 0.85125 A75 2.23173 0.00070 0.00000 0.03168 0.03161 2.26335 A76 0.76759 -0.00019 0.00000 -0.00362 -0.00392 0.76367 A77 2.04846 0.00074 0.00000 0.04042 0.04049 2.08895 A78 1.42151 0.00104 0.00000 0.03872 0.03890 1.46041 A79 2.18671 0.00054 0.00000 0.02144 0.02131 2.20802 A80 1.33501 0.00087 0.00000 0.04248 0.04284 1.37786 A81 1.48129 0.00079 0.00000 0.02907 0.02954 1.51083 A82 2.09792 -0.00023 0.00000 -0.01156 -0.01357 2.08435 A83 2.09841 -0.00019 0.00000 -0.00846 -0.01011 2.08830 A84 2.02946 -0.00045 0.00000 -0.01636 -0.01844 2.01102 D1 -0.24507 -0.00155 0.00000 -0.05361 -0.05344 -0.29851 D2 -3.00417 0.00095 0.00000 0.04968 0.04940 -2.95477 D3 1.51166 0.00028 0.00000 0.01893 0.01934 1.53100 D4 -3.13570 0.00020 0.00000 0.00438 0.00422 -3.13148 D5 0.38838 0.00270 0.00000 0.10767 0.10706 0.49544 D6 -1.37897 0.00203 0.00000 0.07692 0.07700 -1.30197 D7 -2.27125 -0.00133 0.00000 -0.05219 -0.05190 -2.32315 D8 1.25283 0.00117 0.00000 0.05110 0.05094 1.30377 D9 -0.51452 0.00050 0.00000 0.02035 0.02088 -0.49364 D10 -1.92282 -0.00142 0.00000 -0.05190 -0.05186 -1.97469 D11 1.60126 0.00108 0.00000 0.05138 0.05097 1.65224 D12 -0.16609 0.00041 0.00000 0.02063 0.02092 -0.14518 D13 2.97704 -0.00123 0.00000 -0.05676 -0.05629 2.92074 D14 0.20865 0.00164 0.00000 0.05768 0.05742 0.26607 D15 -1.62372 0.00019 0.00000 0.00063 0.00055 -1.62317 D16 -0.41614 -0.00298 0.00000 -0.11480 -0.11398 -0.53012 D17 3.09867 -0.00012 0.00000 -0.00036 -0.00027 3.09840 D18 1.26630 -0.00157 0.00000 -0.05742 -0.05714 1.20916 D19 -1.31408 -0.00140 0.00000 -0.05365 -0.05316 -1.36724 D20 2.20073 0.00146 0.00000 0.06079 0.06055 2.26128 D21 0.36836 0.00001 0.00000 0.00374 0.00368 0.37204 D22 -1.68735 -0.00125 0.00000 -0.04877 -0.04856 -1.73591 D23 1.82746 0.00162 0.00000 0.06567 0.06515 1.89261 D24 -0.00491 0.00017 0.00000 0.00861 0.00828 0.00337 D25 -2.43114 0.00000 0.00000 0.00243 0.00244 -2.42869 D26 2.44181 -0.00009 0.00000 -0.00485 -0.00497 2.43684 D27 -3.08008 -0.00015 0.00000 -0.01051 -0.01061 -3.09069 D28 -1.77485 0.00013 0.00000 0.01338 0.01352 -1.76132 D29 3.09810 0.00005 0.00000 0.00610 0.00611 3.10421 D30 -2.42379 -0.00001 0.00000 0.00044 0.00048 -2.42332 D31 3.07904 0.00019 0.00000 0.01365 0.01362 3.09265 D32 1.66880 0.00011 0.00000 0.00636 0.00621 1.67500 D33 2.43009 0.00005 0.00000 0.00071 0.00057 2.43066 D34 -1.48630 0.00020 0.00000 0.01268 0.01266 -1.47364 D35 -2.51179 0.00016 0.00000 0.01208 0.01224 -2.49955 D36 -1.95365 0.00044 0.00000 0.01015 0.01018 -1.94348 D37 2.63550 0.00054 0.00000 0.02175 0.02206 2.65757 D38 1.61001 0.00049 0.00000 0.02115 0.02165 1.63166 D39 2.16815 0.00077 0.00000 0.01922 0.01958 2.18773 D40 3.02649 0.00026 0.00000 0.01234 0.01253 3.03902 D41 2.00100 0.00021 0.00000 0.01174 0.01211 2.01311 D42 2.55914 0.00049 0.00000 0.00981 0.01004 2.56919 D43 -2.79343 0.00020 0.00000 0.01054 0.01063 -2.78280 D44 2.46427 0.00016 0.00000 0.00994 0.01021 2.47448 D45 3.02241 0.00043 0.00000 0.00801 0.00814 3.03055 D46 2.48840 -0.00014 0.00000 -0.00984 -0.00995 2.47845 D47 1.45607 -0.00017 0.00000 -0.01013 -0.01018 1.44589 D48 2.05875 -0.00053 0.00000 -0.02211 -0.02208 2.03667 D49 -1.63451 -0.00044 0.00000 -0.01846 -0.01868 -1.65319 D50 -2.66684 -0.00047 0.00000 -0.01875 -0.01891 -2.68575 D51 -2.06416 -0.00083 0.00000 -0.03073 -0.03081 -2.09497 D52 -2.11699 0.00024 0.00000 0.00961 0.00938 -2.10761 D53 3.13387 0.00020 0.00000 0.00932 0.00916 -3.14016 D54 -2.54664 -0.00015 0.00000 -0.00266 -0.00275 -2.54939 D55 -2.58254 0.00017 0.00000 0.00918 0.00903 -2.57351 D56 2.66832 0.00014 0.00000 0.00889 0.00880 2.67712 D57 -3.01219 -0.00022 0.00000 -0.00309 -0.00310 -3.01529 D58 2.56323 0.00034 0.00000 0.00520 0.00538 2.56861 D59 3.02134 0.00037 0.00000 0.00572 0.00588 3.02722 D60 -1.93728 0.00034 0.00000 0.00309 0.00318 -1.93410 D61 2.18134 0.00056 0.00000 0.01141 0.01172 2.19306 D62 3.02909 0.00020 0.00000 0.01118 0.01134 3.04043 D63 -2.79599 0.00023 0.00000 0.01170 0.01185 -2.78414 D64 -1.47142 0.00019 0.00000 0.00907 0.00915 -1.46228 D65 2.64719 0.00042 0.00000 0.01739 0.01769 2.66488 D66 2.00704 0.00006 0.00000 0.00816 0.00840 2.01544 D67 2.46514 0.00009 0.00000 0.00869 0.00891 2.47405 D68 -2.49348 0.00005 0.00000 0.00606 0.00621 -2.48727 D69 1.62514 0.00028 0.00000 0.01438 0.01475 1.63989 D70 -2.07698 -0.00012 0.00000 -0.00201 -0.00144 -2.07842 D71 -0.87922 0.00027 0.00000 0.00877 0.00862 -0.87060 D72 -2.53389 -0.00027 0.00000 -0.00565 -0.00595 -2.53983 D73 -3.00302 -0.00028 0.00000 -0.00344 -0.00379 -3.00681 D74 2.04991 -0.00044 0.00000 -0.01714 -0.01730 2.03262 D75 -2.05908 -0.00088 0.00000 -0.03174 -0.03189 -2.09097 D76 -2.10265 0.00000 0.00000 0.00250 0.00227 -2.10038 D77 -2.57178 -0.00001 0.00000 0.00471 0.00443 -2.56735 D78 2.48115 -0.00018 0.00000 -0.00899 -0.00908 2.47207 D79 -1.62784 -0.00061 0.00000 -0.02359 -0.02367 -1.65151 D80 3.13475 0.00022 0.00000 0.00965 0.00958 -3.13886 D81 2.66562 0.00022 0.00000 0.01186 0.01173 2.67735 D82 1.43536 0.00005 0.00000 -0.00184 -0.00177 1.43359 D83 -2.67362 -0.00038 0.00000 -0.01644 -0.01637 -2.68999 D84 1.98097 0.00052 0.00000 0.01819 0.01818 1.99915 D85 0.96057 -0.00039 0.00000 -0.02180 -0.02149 0.93908 D86 -0.50112 0.00035 0.00000 0.01665 0.01685 -0.48428 D87 -2.29790 -0.00108 0.00000 -0.03980 -0.03971 -2.33761 D88 1.23263 0.00146 0.00000 0.06162 0.06119 1.29382 D89 -0.15633 0.00028 0.00000 0.01840 0.01845 -0.13788 D90 -1.95311 -0.00114 0.00000 -0.03805 -0.03811 -1.99122 D91 1.57742 0.00140 0.00000 0.06337 0.06279 1.64022 D92 1.56175 -0.00010 0.00000 0.00263 0.00290 1.56465 D93 -0.23502 -0.00153 0.00000 -0.05381 -0.05366 -0.28868 D94 -2.98768 0.00102 0.00000 0.04761 0.04725 -2.94044 D95 -1.33816 0.00158 0.00000 0.06084 0.06082 -1.27734 D96 -3.13494 0.00015 0.00000 0.00439 0.00426 -3.13068 D97 0.39559 0.00270 0.00000 0.10581 0.10517 0.50076 D98 0.35819 -0.00003 0.00000 0.00472 0.00457 0.36276 D99 -1.29351 -0.00141 0.00000 -0.05902 -0.05865 -1.35216 D100 2.21870 0.00140 0.00000 0.05740 0.05707 2.27577 D101 -0.01493 0.00013 0.00000 0.00972 0.00942 -0.00551 D102 -1.66663 -0.00124 0.00000 -0.05401 -0.05380 -1.72043 D103 1.84558 0.00156 0.00000 0.06240 0.06193 1.90751 D104 -1.65867 0.00012 0.00000 0.00643 0.00635 -1.65232 D105 2.97282 -0.00126 0.00000 -0.05731 -0.05687 2.91594 D106 0.20184 0.00155 0.00000 0.05911 0.05885 0.26069 D107 1.24064 -0.00157 0.00000 -0.05185 -0.05163 1.18901 D108 -0.41105 -0.00294 0.00000 -0.11558 -0.11485 -0.52590 D109 3.10116 -0.00014 0.00000 0.00083 0.00087 3.10203 Item Value Threshold Converged? Maximum Force 0.003414 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.091792 0.001800 NO RMS Displacement 0.013313 0.001200 NO Predicted change in Energy=-4.656391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539436 3.378772 -0.954724 2 1 0 0.572198 3.432179 -2.028475 3 6 0 -0.698025 3.359463 -0.335323 4 1 0 -1.573293 3.669031 -0.876422 5 1 0 -0.753854 3.480843 0.729764 6 6 0 1.675922 2.972428 -0.277591 7 1 0 1.734976 3.105158 0.785350 8 1 0 2.620666 2.957602 -0.790332 9 6 0 0.073054 0.913887 0.381810 10 1 0 -0.010311 0.838178 1.451312 11 6 0 -1.035606 1.326084 -0.337743 12 1 0 -2.008662 1.305752 0.118364 13 1 0 -1.033448 1.230336 -1.406811 14 6 0 1.335600 0.945189 -0.184461 15 1 0 1.441717 0.810416 -1.243196 16 1 0 2.188577 0.655856 0.401818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075577 0.000000 3 C 1.383958 2.117903 0.000000 4 H 2.134011 2.446723 1.074576 0.000000 5 H 2.126151 3.060826 1.073434 1.812933 0.000000 6 C 1.383917 2.120182 2.405983 3.376574 2.679004 7 H 2.128859 3.062124 2.690739 3.744874 2.517638 8 H 2.129772 2.440173 3.373757 4.254742 3.737894 9 C 2.842445 3.521421 2.662646 3.447379 2.719211 10 H 3.542012 4.379163 3.165737 3.984342 2.838514 11 C 2.659878 3.143126 2.061212 2.463469 2.421145 12 H 3.455681 3.973845 2.478171 2.600814 2.584448 13 H 2.700764 2.795116 2.407026 2.553425 3.115751 14 C 2.673857 3.188775 3.160239 4.044723 3.410449 15 H 2.737477 2.871649 3.449691 4.170910 3.980487 16 H 3.460368 4.028272 4.023101 4.986460 4.092188 6 7 8 9 10 6 C 0.000000 7 H 1.072823 0.000000 8 H 1.075018 1.813558 0.000000 9 C 2.691019 2.779658 3.470016 0.000000 10 H 3.222966 2.937470 4.054499 1.075414 0.000000 11 C 3.172767 3.478875 4.029270 1.384482 2.118962 12 H 4.063342 4.206846 4.998501 2.134597 2.447199 13 H 3.413313 3.998087 4.088526 2.126888 3.060958 14 C 2.057714 2.401145 2.463388 1.384076 2.121009 15 H 2.379399 3.076823 2.491067 2.127108 3.060968 16 H 2.467979 2.520304 2.627919 2.131295 2.443315 11 12 13 14 15 11 C 0.000000 12 H 1.074842 0.000000 13 H 1.073349 1.811874 0.000000 14 C 2.406490 3.377247 2.681014 0.000000 15 H 2.687543 3.742234 2.515859 1.072541 0.000000 16 H 3.375132 4.256704 3.739333 1.074712 1.813218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382695 -0.099256 0.298327 2 1 0 1.733039 -0.146936 1.314128 3 6 0 0.908480 -1.259598 -0.288246 4 1 0 1.141935 -2.214196 0.146444 5 1 0 0.718336 -1.273952 -1.344607 6 6 0 1.082414 1.139614 -0.240429 7 1 0 0.930119 1.234333 -1.298155 8 1 0 1.427720 2.029577 0.253932 9 6 0 -1.391480 0.081982 -0.293785 10 1 0 -1.773234 0.085156 -1.299155 11 6 0 -1.067705 -1.133801 0.283998 12 1 0 -1.436962 -2.047013 -0.146092 13 1 0 -0.865002 -1.177629 1.337121 14 6 0 -0.914737 1.267389 0.238371 15 1 0 -0.727158 1.334051 1.292275 16 1 0 -1.146796 2.198630 -0.245309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895373 4.0237542 2.4818203 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 231.9112326721 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) = -231.617761258 A.U. after 14 cycles Convg = 0.4634D-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 0.001604111 0.010526477 0.001293101 2 1 0.000288848 0.000699247 0.000046056 3 6 -0.001230820 -0.007200533 -0.003138158 4 1 0.000087524 0.001693032 0.000387258 5 1 -0.000647470 0.002541007 -0.000560251 6 6 -0.001725318 -0.006833184 -0.001960938 7 1 0.001055985 0.002773072 -0.000212909 8 1 0.000541036 0.001756218 0.001104581 9 6 -0.001243040 -0.009641790 -0.000895778 10 1 0.000095379 -0.000269167 0.000039264 11 6 0.001632977 0.007039337 0.002938299 12 1 -0.000184076 -0.001015942 -0.000307917 13 1 -0.001498821 -0.002743870 0.000469567 14 6 0.000820658 0.006772399 0.001424064 15 1 0.000300027 -0.004192209 0.000240319 16 1 0.000102999 -0.001904092 -0.000866558 ------------------------------------------------------------------- Cartesian Forces: Max 0.010526477 RMS 0.003208365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001551231 RMS 0.000412086 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 --- -0.02665 0.00294 0.00561 0.00688 0.00792 Eigenvalues --- 0.00802 0.00999 0.01018 0.01158 0.01197 Eigenvalues --- 0.01222 0.01238 0.01266 0.01359 0.01475 Eigenvalues --- 0.01526 0.01618 0.01932 0.02138 0.02621 Eigenvalues --- 0.03135 0.03428 0.03540 0.04628 0.05610 Eigenvalues --- 0.06025 0.06201 0.07100 0.18232 0.22823 Eigenvalues --- 0.23264 0.26314 0.26469 0.27579 0.28428 Eigenvalues --- 0.28968 0.31482 0.31595 0.32045 0.33456 Eigenvalues --- 0.39030 0.39085 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 -0.30904 0.29777 0.18888 -0.18831 -0.16990 R15 R17 R14 D109 R25 1 0.15783 0.15708 0.14306 0.13858 -0.13546 RFO step: Lambda0=1.228542781D-07 Lambda=-2.51170949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260332 RMS(Int)= 0.00044733 Iteration 2 RMS(Cart)= 0.00023135 RMS(Int)= 0.00034875 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00000 0.00000 0.00042 0.00042 2.03297 R2 2.61530 0.00015 0.00000 0.00794 0.00835 2.62365 R3 2.61522 0.00020 0.00000 0.00902 0.00943 2.62466 R4 5.37144 0.00140 0.00000 0.06689 0.06689 5.43833 R5 5.02644 0.00041 0.00000 0.01824 0.01766 5.04410 R6 5.10370 0.00109 0.00000 0.08427 0.08441 5.18811 R7 5.05286 0.00069 0.00000 0.01970 0.01944 5.07230 R8 5.17308 0.00155 0.00000 0.08764 0.08784 5.26092 R9 2.03065 0.00001 0.00000 0.00188 0.00211 2.03276 R10 2.02850 0.00008 0.00000 0.00135 0.00143 2.02993 R11 5.03167 0.00056 0.00000 0.01721 0.01669 5.04836 R12 3.89513 -0.00074 0.00000 -0.06379 -0.06387 3.83126 R13 4.68306 -0.00017 0.00000 -0.02706 -0.02705 4.65601 R14 4.54862 -0.00025 0.00000 -0.02038 -0.02043 4.52819 R15 4.65528 0.00016 0.00000 -0.00325 -0.00344 4.65184 R16 5.13856 0.00099 0.00000 0.06262 0.06267 5.20123 R17 4.57530 -0.00045 0.00000 -0.04029 -0.04020 4.53510 R18 2.02734 0.00000 0.00000 0.00244 0.00259 2.02993 R19 2.03149 -0.00007 0.00000 0.00175 0.00197 2.03346 R20 5.08529 0.00031 0.00000 -0.00802 -0.00812 5.07717 R21 3.88852 -0.00055 0.00000 -0.05348 -0.05353 3.83498 R22 4.49641 0.00028 0.00000 0.02160 0.02135 4.51776 R23 4.66380 0.00024 0.00000 -0.00446 -0.00451 4.65930 R24 5.25279 0.00081 0.00000 0.02680 0.02708 5.27987 R25 4.53751 0.00000 0.00000 -0.00909 -0.00906 4.52845 R26 4.65513 0.00008 0.00000 -0.00239 -0.00251 4.65261 R27 2.03224 0.00005 0.00000 0.00054 0.00054 2.03278 R28 2.61629 0.00016 0.00000 0.00677 0.00725 2.62354 R29 2.61552 0.00038 0.00000 0.00893 0.00910 2.62462 R30 2.03116 0.00005 0.00000 0.00114 0.00122 2.03237 R31 2.02834 0.00005 0.00000 0.00154 0.00173 2.03006 R32 2.02681 -0.00006 0.00000 0.00321 0.00360 2.03041 R33 2.03091 -0.00001 0.00000 0.00205 0.00223 2.03314 A1 2.06545 -0.00006 0.00000 -0.00164 -0.00127 2.06418 A2 2.06920 -0.00007 0.00000 -0.00324 -0.00300 2.06620 A3 2.11468 0.00011 0.00000 0.01600 0.01582 2.13050 A4 1.86285 0.00027 0.00000 0.02845 0.02820 1.89105 A5 1.46070 0.00033 0.00000 0.03289 0.03276 1.49347 A6 1.90044 0.00014 0.00000 0.01307 0.01289 1.91333 A7 1.50209 0.00025 0.00000 0.01733 0.01747 1.51956 A8 2.10738 -0.00008 0.00000 -0.00643 -0.00787 2.09951 A9 1.69573 -0.00030 0.00000 -0.01948 -0.01975 1.67599 A10 1.90581 -0.00052 0.00000 -0.03445 -0.03466 1.87115 A11 1.71751 -0.00045 0.00000 -0.03017 -0.03007 1.68744 A12 1.90349 -0.00055 0.00000 -0.03462 -0.03466 1.86883 A13 0.78601 -0.00020 0.00000 -0.01247 -0.01249 0.77352 A14 0.78135 -0.00021 0.00000 -0.01179 -0.01185 0.76950 A15 0.93617 -0.00005 0.00000 -0.00248 -0.00259 0.93358 A16 1.04208 -0.00013 0.00000 -0.00695 -0.00709 1.03499 A17 1.04445 -0.00012 0.00000 -0.00752 -0.00764 1.03681 A18 0.96182 -0.00014 0.00000 -0.00885 -0.00889 0.95292 A19 2.09315 -0.00002 0.00000 -0.00910 -0.01022 2.08293 A20 2.08174 -0.00017 0.00000 -0.00817 -0.00914 2.07260 A21 2.17291 0.00048 0.00000 0.03575 0.03556 2.20847 A22 2.00942 -0.00031 0.00000 -0.01819 -0.01927 1.99015 A23 2.26023 0.00041 0.00000 0.02814 0.02802 2.28825 A24 1.47078 0.00039 0.00000 0.03291 0.03281 1.50359 A25 1.48787 0.00042 0.00000 0.02022 0.02054 1.50841 A26 1.45509 0.00008 0.00000 -0.00032 -0.00014 1.45495 A27 2.13467 0.00012 0.00000 0.01024 0.00996 2.14463 A28 0.85355 -0.00002 0.00000 -0.00030 -0.00036 0.85319 A29 0.86033 -0.00005 0.00000 -0.00135 -0.00154 0.85879 A30 0.75940 -0.00002 0.00000 0.00033 0.00008 0.75949 A31 2.08709 -0.00021 0.00000 -0.01005 -0.01107 2.07602 A32 2.08561 -0.00003 0.00000 -0.00827 -0.00974 2.07587 A33 2.19061 0.00046 0.00000 0.02948 0.02937 2.21998 A34 2.01075 -0.00032 0.00000 -0.01887 -0.01980 1.99095 A35 2.11755 0.00022 0.00000 0.01873 0.01860 2.13615 A36 1.40194 0.00034 0.00000 0.02355 0.02363 1.42557 A37 2.25206 0.00039 0.00000 0.02841 0.02843 2.28050 A38 1.45092 0.00043 0.00000 0.02984 0.03008 1.48100 A39 1.50656 0.00024 0.00000 0.01865 0.01896 1.52552 A40 0.85759 -0.00004 0.00000 -0.00034 -0.00059 0.85700 A41 0.84762 0.00001 0.00000 0.00114 0.00097 0.84860 A42 0.76594 -0.00014 0.00000 -0.00535 -0.00560 0.76034 A43 0.78335 -0.00019 0.00000 -0.01047 -0.01048 0.77287 A44 0.77639 -0.00019 0.00000 -0.00770 -0.00784 0.76855 A45 2.14288 -0.00004 0.00000 -0.00270 -0.00284 2.14004 A46 0.93215 -0.00004 0.00000 0.00056 0.00034 0.93249 A47 1.03350 -0.00008 0.00000 -0.00048 -0.00069 1.03281 A48 1.88605 0.00015 0.00000 0.01256 0.01245 1.89851 A49 1.70439 -0.00031 0.00000 -0.01883 -0.01894 1.68546 A50 1.03602 -0.00007 0.00000 -0.00117 -0.00135 1.03467 A51 0.95091 -0.00007 0.00000 -0.00034 -0.00050 0.95041 A52 1.48632 0.00020 0.00000 0.01565 0.01561 1.50193 A53 1.88431 -0.00036 0.00000 -0.01901 -0.01920 1.86510 A54 1.92167 0.00007 0.00000 -0.00089 -0.00094 1.92072 A55 1.69297 -0.00039 0.00000 -0.01833 -0.01866 1.67431 A56 1.52825 0.00013 0.00000 -0.00001 0.00004 1.52829 A57 1.89602 -0.00053 0.00000 -0.02812 -0.02838 1.86764 A58 2.06662 -0.00003 0.00000 -0.00223 -0.00213 2.06449 A59 2.07053 -0.00003 0.00000 -0.00403 -0.00403 2.06649 A60 2.10725 -0.00014 0.00000 -0.00593 -0.00702 2.10023 A61 0.85603 -0.00003 0.00000 -0.00217 -0.00228 0.85375 A62 0.85866 -0.00001 0.00000 0.00058 0.00039 0.85906 A63 2.27720 0.00022 0.00000 0.01470 0.01450 2.29170 A64 0.76031 -0.00004 0.00000 -0.00039 -0.00068 0.75963 A65 2.17924 0.00050 0.00000 0.03249 0.03221 2.21145 A66 1.48387 0.00023 0.00000 0.02185 0.02179 1.50566 A67 1.43789 0.00022 0.00000 0.01197 0.01232 1.45021 A68 1.50584 0.00022 0.00000 0.00600 0.00615 1.51199 A69 2.11567 0.00028 0.00000 0.02407 0.02386 2.13952 A70 2.09297 -0.00005 0.00000 -0.00812 -0.00876 2.08422 A71 2.08230 -0.00015 0.00000 -0.00934 -0.01060 2.07170 A72 2.00732 -0.00030 0.00000 -0.01709 -0.01814 1.98918 A73 0.85946 -0.00010 0.00000 -0.00205 -0.00221 0.85725 A74 0.85125 -0.00006 0.00000 -0.00202 -0.00226 0.84899 A75 2.26335 0.00035 0.00000 0.02244 0.02241 2.28576 A76 0.76367 -0.00010 0.00000 -0.00303 -0.00323 0.76044 A77 2.08895 0.00044 0.00000 0.03919 0.03922 2.12817 A78 1.46041 0.00046 0.00000 0.02612 0.02620 1.48661 A79 2.20802 0.00022 0.00000 0.01562 0.01544 2.22345 A80 1.37786 0.00051 0.00000 0.04014 0.04034 1.41820 A81 1.51083 0.00031 0.00000 0.01763 0.01798 1.52881 A82 2.08435 -0.00017 0.00000 -0.00883 -0.01012 2.07423 A83 2.08830 -0.00005 0.00000 -0.00884 -0.00972 2.07858 A84 2.01102 -0.00033 0.00000 -0.02008 -0.02139 1.98963 D1 -0.29851 -0.00068 0.00000 -0.03198 -0.03183 -0.33034 D2 -2.95477 0.00056 0.00000 0.05435 0.05412 -2.90065 D3 1.53100 0.00024 0.00000 0.03538 0.03587 1.56687 D4 -3.13148 0.00009 0.00000 0.00981 0.00988 -3.12160 D5 0.49544 0.00133 0.00000 0.09614 0.09584 0.59127 D6 -1.30197 0.00101 0.00000 0.07718 0.07758 -1.22440 D7 -2.32315 -0.00062 0.00000 -0.03419 -0.03386 -2.35701 D8 1.30377 0.00062 0.00000 0.05214 0.05209 1.35586 D9 -0.49364 0.00030 0.00000 0.03318 0.03383 -0.45981 D10 -1.97469 -0.00065 0.00000 -0.03228 -0.03232 -2.00701 D11 1.65224 0.00059 0.00000 0.05406 0.05363 1.70587 D12 -0.14518 0.00027 0.00000 0.03509 0.03537 -0.10980 D13 2.92074 -0.00063 0.00000 -0.04857 -0.04825 2.87249 D14 0.26607 0.00073 0.00000 0.04141 0.04117 0.30725 D15 -1.62317 0.00001 0.00000 -0.00299 -0.00296 -1.62613 D16 -0.53012 -0.00139 0.00000 -0.09017 -0.08971 -0.61983 D17 3.09840 -0.00003 0.00000 -0.00019 -0.00029 3.09811 D18 1.20916 -0.00076 0.00000 -0.04460 -0.04442 1.16473 D19 -1.36724 -0.00062 0.00000 -0.03552 -0.03526 -1.40250 D20 2.26128 0.00074 0.00000 0.05446 0.05416 2.31544 D21 0.37204 0.00002 0.00000 0.01006 0.01003 0.38207 D22 -1.73591 -0.00057 0.00000 -0.02989 -0.02980 -1.76571 D23 1.89261 0.00080 0.00000 0.06009 0.05963 1.95224 D24 0.00337 0.00007 0.00000 0.01569 0.01549 0.01886 D25 -2.42869 0.00008 0.00000 0.00554 0.00552 -2.42317 D26 2.43684 -0.00013 0.00000 -0.00967 -0.00982 2.42702 D27 -3.09069 -0.00012 0.00000 -0.01941 -0.01948 -3.11017 D28 -1.76132 0.00025 0.00000 0.02669 0.02684 -1.73449 D29 3.10421 0.00004 0.00000 0.01147 0.01150 3.11571 D30 -2.42332 0.00005 0.00000 0.00174 0.00183 -2.42148 D31 3.09265 0.00013 0.00000 0.02028 0.02024 3.11290 D32 1.67500 -0.00008 0.00000 0.00506 0.00490 1.67991 D33 2.43066 -0.00006 0.00000 -0.00467 -0.00476 2.42590 D34 -1.47364 0.00014 0.00000 0.01958 0.01953 -1.45412 D35 -2.49955 0.00018 0.00000 0.01936 0.01958 -2.47998 D36 -1.94348 0.00018 0.00000 -0.00341 -0.00338 -1.94686 D37 2.65757 0.00033 0.00000 0.02631 0.02653 2.68410 D38 1.63166 0.00036 0.00000 0.02609 0.02658 1.65824 D39 2.18773 0.00036 0.00000 0.00333 0.00363 2.19136 D40 3.03902 0.00017 0.00000 0.02325 0.02324 3.06226 D41 2.01311 0.00021 0.00000 0.02303 0.02330 2.03641 D42 2.56919 0.00021 0.00000 0.00027 0.00034 2.56952 D43 -2.78280 0.00009 0.00000 0.02068 0.02058 -2.76222 D44 2.47448 0.00012 0.00000 0.02046 0.02063 2.49510 D45 3.03055 0.00012 0.00000 -0.00230 -0.00233 3.02822 D46 2.47845 -0.00017 0.00000 -0.01399 -0.01406 2.46438 D47 1.44589 -0.00010 0.00000 -0.01172 -0.01170 1.43419 D48 2.03667 -0.00031 0.00000 -0.02585 -0.02582 2.01084 D49 -1.65319 -0.00033 0.00000 -0.02051 -0.02049 -1.67369 D50 -2.68575 -0.00026 0.00000 -0.01824 -0.01813 -2.70388 D51 -2.09497 -0.00047 0.00000 -0.03237 -0.03225 -2.12723 D52 -2.10761 0.00007 0.00000 0.01230 0.01206 -2.09555 D53 -3.14016 0.00014 0.00000 0.01457 0.01443 -3.12574 D54 -2.54939 -0.00007 0.00000 0.00044 0.00030 -2.54909 D55 -2.57351 0.00009 0.00000 0.01448 0.01439 -2.55912 D56 2.67712 0.00016 0.00000 0.01676 0.01675 2.69387 D57 -3.01529 -0.00005 0.00000 0.00263 0.00263 -3.01266 D58 2.56861 0.00016 0.00000 -0.00137 -0.00135 2.56726 D59 3.02722 0.00013 0.00000 -0.00204 -0.00201 3.02521 D60 -1.93410 0.00014 0.00000 -0.01105 -0.01105 -1.94515 D61 2.19306 0.00027 0.00000 -0.00224 -0.00204 2.19102 D62 3.04043 0.00013 0.00000 0.02200 0.02195 3.06238 D63 -2.78414 0.00010 0.00000 0.02132 0.02129 -2.76285 D64 -1.46228 0.00011 0.00000 0.01231 0.01225 -1.45003 D65 2.66488 0.00024 0.00000 0.02112 0.02126 2.68614 D66 2.01544 0.00013 0.00000 0.02071 0.02090 2.03633 D67 2.47405 0.00009 0.00000 0.02004 0.02023 2.49429 D68 -2.48727 0.00011 0.00000 0.01103 0.01119 -2.47608 D69 1.63989 0.00023 0.00000 0.01984 0.02021 1.66009 D70 -2.07842 0.00007 0.00000 0.01443 0.01475 -2.06366 D71 -0.87060 0.00007 0.00000 -0.00515 -0.00516 -0.87576 D72 -2.53983 -0.00016 0.00000 -0.00402 -0.00433 -2.54416 D73 -3.00681 -0.00012 0.00000 -0.00041 -0.00072 -3.00753 D74 2.03262 -0.00029 0.00000 -0.02078 -0.02091 2.01170 D75 -2.09097 -0.00050 0.00000 -0.03324 -0.03324 -2.12421 D76 -2.10038 -0.00004 0.00000 0.00646 0.00623 -2.09414 D77 -2.56735 0.00000 0.00000 0.01006 0.00984 -2.55751 D78 2.47207 -0.00017 0.00000 -0.01031 -0.01035 2.46172 D79 -1.65151 -0.00038 0.00000 -0.02276 -0.02268 -1.67419 D80 -3.13886 0.00015 0.00000 0.01442 0.01435 -3.12451 D81 2.67735 0.00019 0.00000 0.01802 0.01796 2.69531 D82 1.43359 0.00002 0.00000 -0.00235 -0.00224 1.43136 D83 -2.68999 -0.00019 0.00000 -0.01480 -0.01456 -2.70455 D84 1.99915 0.00015 0.00000 0.01314 0.01309 2.01224 D85 0.93908 -0.00018 0.00000 -0.01832 -0.01819 0.92089 D86 -0.48428 0.00018 0.00000 0.02769 0.02799 -0.45628 D87 -2.33761 -0.00050 0.00000 -0.02297 -0.02279 -2.36040 D88 1.29382 0.00073 0.00000 0.06028 0.06008 1.35391 D89 -0.13788 0.00017 0.00000 0.03087 0.03097 -0.10691 D90 -1.99122 -0.00051 0.00000 -0.01979 -0.01981 -2.01103 D91 1.64022 0.00072 0.00000 0.06346 0.06306 1.70327 D92 1.56465 0.00000 0.00000 0.01334 0.01362 1.57828 D93 -0.28868 -0.00069 0.00000 -0.03732 -0.03716 -0.32584 D94 -2.94044 0.00054 0.00000 0.04593 0.04571 -2.89472 D95 -1.27734 0.00076 0.00000 0.05990 0.06008 -1.21726 D96 -3.13068 0.00007 0.00000 0.00923 0.00930 -3.12137 D97 0.50076 0.00130 0.00000 0.09249 0.09217 0.59293 D98 0.36276 0.00006 0.00000 0.01447 0.01442 0.37718 D99 -1.35216 -0.00068 0.00000 -0.04565 -0.04545 -1.39761 D100 2.27577 0.00067 0.00000 0.04604 0.04573 2.32150 D101 -0.00551 0.00012 0.00000 0.01988 0.01977 0.01426 D102 -1.72043 -0.00062 0.00000 -0.04023 -0.04010 -1.76053 D103 1.90751 0.00073 0.00000 0.05145 0.05107 1.95858 D104 -1.65232 0.00010 0.00000 0.01350 0.01353 -1.63879 D105 2.91594 -0.00064 0.00000 -0.04661 -0.04633 2.86961 D106 0.26069 0.00070 0.00000 0.04508 0.04484 0.30553 D107 1.18901 -0.00066 0.00000 -0.03285 -0.03266 1.15636 D108 -0.52590 -0.00140 0.00000 -0.09296 -0.09253 -0.61843 D109 3.10203 -0.00006 0.00000 -0.00128 -0.00135 3.10068 Item Value Threshold Converged? Maximum Force 0.001551 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.083800 0.001800 NO RMS Displacement 0.012605 0.001200 NO Predicted change in Energy=-1.485064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544232 3.401321 -0.954662 2 1 0 0.589625 3.476524 -2.026869 3 6 0 -0.705119 3.343545 -0.351856 4 1 0 -1.570019 3.675553 -0.898513 5 1 0 -0.774180 3.494082 0.709490 6 6 0 1.670977 2.955708 -0.275738 7 1 0 1.733205 3.109528 0.785561 8 1 0 2.622344 2.972785 -0.778250 9 6 0 0.075678 0.896652 0.382896 10 1 0 0.000520 0.815956 1.452930 11 6 0 -1.033472 1.343108 -0.322718 12 1 0 -2.003430 1.308233 0.140569 13 1 0 -1.053963 1.211624 -1.388706 14 6 0 1.340468 0.955342 -0.187961 15 1 0 1.441333 0.781734 -1.243480 16 1 0 2.190752 0.639480 0.390648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075799 0.000000 3 C 1.388377 2.121253 0.000000 4 H 2.132701 2.444763 1.075693 0.000000 5 H 2.125139 3.057439 1.074191 1.803320 0.000000 6 C 1.388908 2.122978 2.408744 3.377882 2.690598 7 H 2.127717 3.058141 2.700723 3.750704 2.537843 8 H 2.129159 2.438186 3.375098 4.252559 3.744529 9 C 2.877841 3.567470 2.671477 3.474567 2.752374 10 H 3.574386 4.419805 3.184947 4.021589 2.885347 11 C 2.669221 3.176482 2.027415 2.461650 2.399870 12 H 3.474353 4.015371 2.463856 2.621400 2.571509 13 H 2.745431 2.870262 2.396213 2.564673 3.112928 14 C 2.684145 3.209627 3.148778 4.046649 3.423793 15 H 2.783961 2.932745 3.459064 4.190636 4.009915 16 H 3.485492 4.056700 4.031048 5.002307 4.128104 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.076062 1.804099 0.000000 9 C 2.686724 2.793986 3.484838 0.000000 10 H 3.218270 2.950941 4.062516 1.075702 0.000000 11 C 3.149084 3.464538 4.028442 1.388318 2.121310 12 H 4.048303 4.197990 5.001275 2.133263 2.445495 13 H 3.421378 4.012205 4.121842 2.124587 3.056695 14 C 2.029386 2.396353 2.462057 1.388890 2.123066 15 H 2.390695 3.101745 2.532179 2.126809 3.057407 16 H 2.465593 2.542921 2.645166 2.130666 2.440636 11 12 13 14 15 11 C 0.000000 12 H 1.075486 0.000000 13 H 1.074262 1.802638 0.000000 14 C 2.409172 3.378478 2.690868 0.000000 15 H 2.699556 3.749558 2.536217 1.074446 0.000000 16 H 3.376330 4.254519 3.744546 1.075890 1.803396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410002 -0.008186 0.283199 2 1 0 1.791132 -0.023070 1.289113 3 6 0 0.974918 -1.203626 -0.272873 4 1 0 1.296991 -2.134313 0.159800 5 1 0 0.806072 -1.249259 -1.332729 6 6 0 0.987432 1.204922 -0.244880 7 1 0 0.843818 1.288164 -1.306169 8 1 0 1.305585 2.117692 0.227920 9 6 0 -1.411854 -0.003614 -0.281665 10 1 0 -1.802575 -0.017271 -1.283806 11 6 0 -0.977995 -1.200696 0.271678 12 1 0 -1.305025 -2.130630 -0.158371 13 1 0 -0.804931 -1.246637 1.330912 14 6 0 -0.982319 1.208308 0.243462 15 1 0 -0.831548 1.289300 1.304189 16 1 0 -1.300619 2.123375 -0.224382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964005 4.0228087 2.4728928 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 231.7404833457 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) = -231.619213130 A.U. after 11 cycles Convg = 0.4757D-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 0.000454841 0.000823256 0.001041448 2 1 0.000142135 0.000320355 0.000092702 3 6 -0.000318738 -0.001051510 -0.000529061 4 1 -0.000005787 -0.000120152 -0.000183782 5 1 -0.000349495 0.000523519 -0.000197112 6 6 -0.000079845 -0.000760614 -0.000731203 7 1 0.000096973 0.000180984 -0.000158172 8 1 0.000081665 0.000087437 0.000463690 9 6 0.000340947 -0.000943941 -0.000385080 10 1 0.000069152 -0.000135697 0.000012309 11 6 0.000168027 0.001075616 -0.000049165 12 1 -0.000038314 0.000129578 0.000398511 13 1 -0.000577091 -0.000457587 0.000200704 14 6 -0.000084631 0.000750077 -0.000175099 15 1 0.000063314 -0.000422113 0.000351183 16 1 0.000036847 0.000000792 -0.000151872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075616 RMS 0.000445905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000295696 RMS 0.000078813 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 --- -0.02647 0.00275 0.00561 0.00690 0.00775 Eigenvalues --- 0.00798 0.00990 0.01005 0.01155 0.01192 Eigenvalues --- 0.01212 0.01231 0.01257 0.01360 0.01498 Eigenvalues --- 0.01580 0.01606 0.01920 0.02131 0.02609 Eigenvalues --- 0.03109 0.03407 0.03510 0.04600 0.05527 Eigenvalues --- 0.05924 0.06107 0.06934 0.18088 0.22734 Eigenvalues --- 0.23186 0.26259 0.26401 0.27289 0.28349 Eigenvalues --- 0.28807 0.31382 0.31475 0.31901 0.33363 Eigenvalues --- 0.39029 0.39080 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 -0.30991 0.30153 0.19001 -0.18896 -0.17035 R17 R15 R14 D109 R25 1 0.15907 0.15866 0.14486 0.13618 -0.13544 RFO step: Lambda0=7.824070367D-07 Lambda=-1.56828782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802823 RMS(Int)= 0.00010333 Iteration 2 RMS(Cart)= 0.00004986 RMS(Int)= 0.00006147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03297 -0.00006 0.00000 0.00018 0.00018 2.03314 R2 2.62365 0.00009 0.00000 0.00189 0.00203 2.62569 R3 2.62466 -0.00005 0.00000 0.00180 0.00189 2.62654 R4 5.43833 0.00002 0.00000 0.00458 0.00456 5.44289 R5 5.04410 0.00003 0.00000 0.00908 0.00892 5.05301 R6 5.18811 0.00030 0.00000 0.04167 0.04158 5.22970 R7 5.07230 -0.00001 0.00000 -0.00634 -0.00636 5.06594 R8 5.26092 0.00013 0.00000 0.00232 0.00230 5.26322 R9 2.03276 0.00007 0.00000 0.00018 0.00024 2.03300 R10 2.02993 0.00000 0.00000 0.00016 0.00019 2.03012 R11 5.04836 0.00005 0.00000 0.00551 0.00534 5.05370 R12 3.83126 -0.00018 0.00000 -0.01387 -0.01390 3.81735 R13 4.65601 -0.00007 0.00000 -0.01116 -0.01110 4.64492 R14 4.52819 -0.00007 0.00000 -0.00598 -0.00594 4.52225 R15 4.65184 -0.00011 0.00000 -0.00731 -0.00728 4.64456 R16 5.20123 0.00022 0.00000 0.02999 0.02992 5.23116 R17 4.53510 -0.00008 0.00000 -0.01259 -0.01255 4.52254 R18 2.02993 -0.00010 0.00000 0.00032 0.00032 2.03025 R19 2.03346 -0.00010 0.00000 0.00011 0.00011 2.03357 R20 5.07717 0.00001 0.00000 -0.01122 -0.01121 5.06596 R21 3.83498 -0.00005 0.00000 -0.01306 -0.01303 3.82195 R22 4.51776 -0.00003 0.00000 0.00489 0.00489 4.52265 R23 4.65930 -0.00006 0.00000 -0.01204 -0.01201 4.64729 R24 5.27987 0.00002 0.00000 -0.01623 -0.01624 5.26362 R25 4.52845 -0.00004 0.00000 -0.00593 -0.00590 4.52255 R26 4.65261 -0.00005 0.00000 -0.00640 -0.00635 4.64626 R27 2.03278 0.00002 0.00000 0.00030 0.00030 2.03308 R28 2.62354 0.00020 0.00000 0.00199 0.00215 2.62569 R29 2.62462 0.00001 0.00000 0.00185 0.00191 2.62653 R30 2.03237 0.00018 0.00000 0.00015 0.00018 2.03256 R31 2.03006 -0.00006 0.00000 0.00021 0.00026 2.03032 R32 2.03041 -0.00023 0.00000 0.00033 0.00036 2.03077 R33 2.03314 -0.00001 0.00000 0.00025 0.00026 2.03340 A1 2.06418 -0.00005 0.00000 -0.00116 -0.00107 2.06311 A2 2.06620 -0.00007 0.00000 -0.00260 -0.00258 2.06362 A3 2.13050 0.00002 0.00000 0.00638 0.00635 2.13685 A4 1.89105 0.00004 0.00000 0.01354 0.01350 1.90454 A5 1.49347 0.00006 0.00000 0.01567 0.01567 1.50914 A6 1.91333 0.00000 0.00000 -0.00042 -0.00044 1.91289 A7 1.51956 0.00006 0.00000 -0.00034 -0.00032 1.51923 A8 2.09951 0.00011 0.00000 0.00254 0.00240 2.10191 A9 1.67599 0.00001 0.00000 0.00086 0.00074 1.67673 A10 1.87115 -0.00006 0.00000 -0.00467 -0.00478 1.86637 A11 1.68744 0.00004 0.00000 -0.00595 -0.00594 1.68150 A12 1.86883 0.00001 0.00000 -0.00326 -0.00332 1.86551 A13 0.77352 0.00001 0.00000 -0.00255 -0.00253 0.77099 A14 0.76950 -0.00005 0.00000 0.00012 0.00013 0.76963 A15 0.93358 0.00004 0.00000 0.00098 0.00101 0.93459 A16 1.03499 0.00001 0.00000 0.00183 0.00184 1.03683 A17 1.03681 0.00003 0.00000 0.00018 0.00020 1.03702 A18 0.95292 0.00004 0.00000 0.00227 0.00229 0.95522 A19 2.08293 0.00006 0.00000 -0.00279 -0.00279 2.08013 A20 2.07260 -0.00004 0.00000 0.00030 0.00031 2.07291 A21 2.20847 0.00011 0.00000 0.01126 0.01101 2.21948 A22 1.99015 -0.00009 0.00000 -0.00487 -0.00495 1.98520 A23 2.28825 0.00004 0.00000 0.00196 0.00185 2.29010 A24 1.50359 -0.00001 0.00000 0.01057 0.01064 1.51423 A25 1.50841 -0.00002 0.00000 -0.00738 -0.00729 1.50112 A26 1.45495 -0.00002 0.00000 -0.01098 -0.01091 1.44405 A27 2.14463 0.00003 0.00000 -0.00104 -0.00127 2.14336 A28 0.85319 0.00008 0.00000 -0.00035 -0.00031 0.85288 A29 0.85879 0.00003 0.00000 0.00043 0.00049 0.85928 A30 0.75949 0.00002 0.00000 0.00056 0.00055 0.76003 A31 2.07602 -0.00008 0.00000 -0.00035 -0.00034 2.07569 A32 2.07587 0.00009 0.00000 0.00034 0.00029 2.07616 A33 2.21998 0.00004 0.00000 0.00352 0.00345 2.22343 A34 1.99095 -0.00007 0.00000 -0.00470 -0.00468 1.98626 A35 2.13615 -0.00003 0.00000 0.00292 0.00289 2.13904 A36 1.42557 0.00004 0.00000 0.00557 0.00558 1.43115 A37 2.28050 0.00004 0.00000 0.00560 0.00558 2.28608 A38 1.48100 0.00009 0.00000 0.00742 0.00744 1.48844 A39 1.52552 -0.00001 0.00000 -0.00228 -0.00224 1.52328 A40 0.85700 -0.00005 0.00000 0.00179 0.00180 0.85879 A41 0.84860 0.00001 0.00000 0.00213 0.00214 0.85074 A42 0.76034 -0.00006 0.00000 -0.00019 -0.00020 0.76014 A43 0.77287 -0.00001 0.00000 -0.00194 -0.00191 0.77096 A44 0.76855 -0.00005 0.00000 0.00104 0.00105 0.76960 A45 2.14004 -0.00004 0.00000 -0.00281 -0.00285 2.13719 A46 0.93249 0.00003 0.00000 0.00203 0.00204 0.93453 A47 1.03281 0.00002 0.00000 0.00397 0.00398 1.03679 A48 1.89851 0.00001 0.00000 0.00634 0.00632 1.90483 A49 1.68546 0.00000 0.00000 -0.00394 -0.00398 1.68148 A50 1.03467 0.00004 0.00000 0.00232 0.00233 1.03700 A51 0.95041 0.00004 0.00000 0.00492 0.00493 0.95534 A52 1.50193 0.00002 0.00000 0.00759 0.00763 1.50956 A53 1.86510 0.00002 0.00000 0.00047 0.00038 1.86548 A54 1.92072 -0.00002 0.00000 -0.00759 -0.00761 1.91311 A55 1.67431 -0.00002 0.00000 0.00225 0.00216 1.67647 A56 1.52829 0.00001 0.00000 -0.00870 -0.00871 1.51958 A57 1.86764 -0.00005 0.00000 -0.00146 -0.00155 1.86609 A58 2.06449 -0.00002 0.00000 -0.00131 -0.00125 2.06324 A59 2.06649 -0.00002 0.00000 -0.00297 -0.00297 2.06353 A60 2.10023 0.00002 0.00000 0.00175 0.00164 2.10187 A61 0.85375 0.00005 0.00000 -0.00078 -0.00073 0.85301 A62 0.85906 0.00001 0.00000 0.00031 0.00036 0.85942 A63 2.29170 0.00000 0.00000 -0.00096 -0.00109 2.29061 A64 0.75963 0.00001 0.00000 0.00050 0.00048 0.76012 A65 2.21145 0.00006 0.00000 0.00879 0.00856 2.22000 A66 1.50566 -0.00001 0.00000 0.00874 0.00882 1.51448 A67 1.45021 0.00002 0.00000 -0.00661 -0.00651 1.44370 A68 1.51199 -0.00005 0.00000 -0.01053 -0.01044 1.50155 A69 2.13952 0.00007 0.00000 0.00373 0.00350 2.14303 A70 2.08422 0.00001 0.00000 -0.00386 -0.00386 2.08035 A71 2.07170 0.00000 0.00000 0.00081 0.00081 2.07250 A72 1.98918 -0.00007 0.00000 -0.00401 -0.00408 1.98509 A73 0.85725 -0.00005 0.00000 0.00152 0.00155 0.85880 A74 0.84899 0.00000 0.00000 0.00166 0.00167 0.85066 A75 2.28576 -0.00002 0.00000 0.00105 0.00104 2.28680 A76 0.76044 -0.00005 0.00000 -0.00006 -0.00006 0.76037 A77 2.12817 0.00006 0.00000 0.01066 0.01065 2.13882 A78 1.48661 0.00003 0.00000 0.00277 0.00278 1.48939 A79 2.22345 0.00000 0.00000 0.00027 0.00017 2.22362 A80 1.41820 0.00011 0.00000 0.01249 0.01250 1.43069 A81 1.52881 -0.00003 0.00000 -0.00503 -0.00500 1.52381 A82 2.07423 -0.00001 0.00000 0.00113 0.00112 2.07535 A83 2.07858 0.00002 0.00000 -0.00168 -0.00169 2.07690 A84 1.98963 -0.00006 0.00000 -0.00412 -0.00413 1.98550 D1 -0.33034 -0.00002 0.00000 0.00682 0.00683 -0.32351 D2 -2.90065 0.00014 0.00000 0.02228 0.02227 -2.87838 D3 1.56687 0.00012 0.00000 0.02952 0.02962 1.59649 D4 -3.12160 0.00006 0.00000 0.01123 0.01132 -3.11029 D5 0.59127 0.00022 0.00000 0.02669 0.02675 0.61803 D6 -1.22440 0.00020 0.00000 0.03393 0.03411 -1.19029 D7 -2.35701 -0.00001 0.00000 0.00720 0.00728 -2.34973 D8 1.35586 0.00015 0.00000 0.02266 0.02272 1.37858 D9 -0.45981 0.00013 0.00000 0.02990 0.03007 -0.42973 D10 -2.00701 -0.00003 0.00000 0.01034 0.01034 -1.99666 D11 1.70587 0.00013 0.00000 0.02580 0.02578 1.73165 D12 -0.10980 0.00011 0.00000 0.03303 0.03314 -0.07667 D13 2.87249 -0.00009 0.00000 -0.00524 -0.00521 2.86728 D14 0.30725 0.00004 0.00000 0.00506 0.00505 0.31230 D15 -1.62613 -0.00007 0.00000 0.00511 0.00516 -1.62097 D16 -0.61983 -0.00016 0.00000 -0.00937 -0.00939 -0.62922 D17 3.09811 -0.00003 0.00000 0.00093 0.00087 3.09898 D18 1.16473 -0.00014 0.00000 0.00097 0.00097 1.16570 D19 -1.40250 -0.00005 0.00000 0.00613 0.00612 -1.39638 D20 2.31544 0.00008 0.00000 0.01643 0.01638 2.33183 D21 0.38207 -0.00004 0.00000 0.01647 0.01648 0.39855 D22 -1.76571 -0.00003 0.00000 0.01064 0.01065 -1.75506 D23 1.95224 0.00010 0.00000 0.02095 0.02091 1.97314 D24 0.01886 -0.00002 0.00000 0.02099 0.02101 0.03987 D25 -2.42317 0.00006 0.00000 0.00299 0.00294 -2.42023 D26 2.42702 -0.00007 0.00000 -0.00616 -0.00620 2.42083 D27 -3.11017 -0.00007 0.00000 -0.01967 -0.01968 -3.12985 D28 -1.73449 0.00018 0.00000 0.02368 0.02366 -1.71083 D29 3.11571 0.00006 0.00000 0.01453 0.01451 3.13023 D30 -2.42148 0.00005 0.00000 0.00102 0.00104 -2.42045 D31 3.11290 0.00008 0.00000 0.01763 0.01760 3.13050 D32 1.67991 -0.00005 0.00000 0.00847 0.00846 1.68837 D33 2.42590 -0.00005 0.00000 -0.00503 -0.00502 2.42088 D34 -1.45412 0.00007 0.00000 0.01319 0.01316 -1.44096 D35 -2.47998 0.00009 0.00000 0.01226 0.01230 -2.46767 D36 -1.94686 -0.00006 0.00000 -0.02001 -0.01995 -1.96681 D37 2.68410 0.00013 0.00000 0.01408 0.01408 2.69818 D38 1.65824 0.00015 0.00000 0.01316 0.01322 1.67146 D39 2.19136 -0.00001 0.00000 -0.01912 -0.01904 2.17232 D40 3.06226 0.00009 0.00000 0.02285 0.02279 3.08505 D41 2.03641 0.00011 0.00000 0.02193 0.02193 2.05834 D42 2.56952 -0.00005 0.00000 -0.01035 -0.01033 2.55920 D43 -2.76222 0.00002 0.00000 0.02223 0.02217 -2.74005 D44 2.49510 0.00004 0.00000 0.02131 0.02131 2.51642 D45 3.02822 -0.00011 0.00000 -0.01096 -0.01094 3.01728 D46 2.46438 -0.00008 0.00000 -0.00378 -0.00377 2.46062 D47 1.43419 -0.00003 0.00000 -0.00212 -0.00209 1.43210 D48 2.01084 -0.00007 0.00000 -0.01659 -0.01657 1.99427 D49 -1.67369 -0.00013 0.00000 -0.00480 -0.00475 -1.67844 D50 -2.70388 -0.00009 0.00000 -0.00315 -0.00308 -2.70696 D51 -2.12723 -0.00013 0.00000 -0.01762 -0.01756 -2.14479 D52 -2.09555 -0.00003 0.00000 0.01393 0.01388 -2.08167 D53 -3.12574 0.00002 0.00000 0.01559 0.01555 -3.11019 D54 -2.54909 -0.00002 0.00000 0.00112 0.00107 -2.54801 D55 -2.55912 0.00002 0.00000 0.01688 0.01686 -2.54227 D56 2.69387 0.00006 0.00000 0.01853 0.01853 2.71240 D57 -3.01266 0.00002 0.00000 0.00407 0.00405 -3.00861 D58 2.56726 -0.00002 0.00000 -0.00870 -0.00871 2.55855 D59 3.02521 -0.00005 0.00000 -0.00872 -0.00873 3.01648 D60 -1.94515 -0.00004 0.00000 -0.02224 -0.02223 -1.96738 D61 2.19102 -0.00003 0.00000 -0.01931 -0.01926 2.17176 D62 3.06238 0.00007 0.00000 0.02242 0.02235 3.08473 D63 -2.76285 0.00004 0.00000 0.02240 0.02234 -2.74052 D64 -1.45003 0.00005 0.00000 0.00888 0.00883 -1.44120 D65 2.68614 0.00007 0.00000 0.01181 0.01181 2.69795 D66 2.03633 0.00010 0.00000 0.02168 0.02168 2.05801 D67 2.49429 0.00007 0.00000 0.02166 0.02166 2.51595 D68 -2.47608 0.00008 0.00000 0.00814 0.00816 -2.46792 D69 1.66009 0.00009 0.00000 0.01107 0.01113 1.67122 D70 -2.06366 0.00014 0.00000 0.02124 0.02121 -2.04245 D71 -0.87576 -0.00005 0.00000 -0.01616 -0.01613 -0.89190 D72 -2.54416 -0.00008 0.00000 -0.00256 -0.00263 -2.54679 D73 -3.00753 -0.00004 0.00000 0.00037 0.00031 -3.00722 D74 2.01170 -0.00011 0.00000 -0.01640 -0.01640 1.99530 D75 -2.12421 -0.00015 0.00000 -0.01948 -0.01946 -2.14366 D76 -2.09414 -0.00003 0.00000 0.01268 0.01263 -2.08151 D77 -2.55751 0.00000 0.00000 0.01561 0.01557 -2.54194 D78 2.46172 -0.00007 0.00000 -0.00115 -0.00114 2.46058 D79 -1.67419 -0.00010 0.00000 -0.00424 -0.00420 -1.67839 D80 -3.12451 0.00003 0.00000 0.01488 0.01485 -3.10966 D81 2.69531 0.00006 0.00000 0.01781 0.01779 2.71310 D82 1.43136 -0.00001 0.00000 0.00105 0.00108 1.43244 D83 -2.70455 -0.00004 0.00000 -0.00204 -0.00198 -2.70653 D84 2.01224 -0.00004 0.00000 0.00829 0.00827 2.02051 D85 0.92089 -0.00003 0.00000 -0.01004 -0.01002 0.91087 D86 -0.45628 0.00007 0.00000 0.02677 0.02687 -0.42942 D87 -2.36040 0.00001 0.00000 0.00984 0.00992 -2.35048 D88 1.35391 0.00015 0.00000 0.02445 0.02450 1.37840 D89 -0.10691 0.00006 0.00000 0.03035 0.03041 -0.07651 D90 -2.01103 0.00001 0.00000 0.01342 0.01346 -1.99757 D91 1.70327 0.00014 0.00000 0.02803 0.02804 1.73131 D92 1.57828 0.00003 0.00000 0.01863 0.01868 1.59695 D93 -0.32584 -0.00002 0.00000 0.00170 0.00173 -0.32411 D94 -2.89472 0.00011 0.00000 0.01631 0.01631 -2.87841 D95 -1.21726 0.00011 0.00000 0.02737 0.02747 -1.18979 D96 -3.12137 0.00006 0.00000 0.01044 0.01052 -3.11085 D97 0.59293 0.00019 0.00000 0.02505 0.02510 0.61803 D98 0.37718 0.00007 0.00000 0.02070 0.02067 0.39785 D99 -1.39761 -0.00008 0.00000 0.00138 0.00135 -1.39625 D100 2.32150 0.00004 0.00000 0.01141 0.01136 2.33286 D101 0.01426 0.00009 0.00000 0.02507 0.02507 0.03933 D102 -1.76053 -0.00006 0.00000 0.00574 0.00575 -1.75478 D103 1.95858 0.00007 0.00000 0.01578 0.01576 1.97434 D104 -1.63879 0.00006 0.00000 0.01681 0.01682 -1.62196 D105 2.86961 -0.00009 0.00000 -0.00251 -0.00249 2.86712 D106 0.30553 0.00003 0.00000 0.00752 0.00751 0.31305 D107 1.15636 -0.00003 0.00000 0.00838 0.00836 1.16472 D108 -0.61843 -0.00018 0.00000 -0.01094 -0.01096 -0.62939 D109 3.10068 -0.00005 0.00000 -0.00091 -0.00095 3.09973 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.043413 0.001800 NO RMS Displacement 0.008028 0.001200 NO Predicted change in Energy=-8.081487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548390 3.404234 -0.951835 2 1 0 0.603878 3.487165 -2.023091 3 6 0 -0.708149 3.339553 -0.362336 4 1 0 -1.567004 3.668469 -0.920518 5 1 0 -0.791696 3.502921 0.696169 6 6 0 1.670805 2.951679 -0.268303 7 1 0 1.727720 3.101348 0.794061 8 1 0 2.626578 2.976138 -0.762200 9 6 0 0.079443 0.894331 0.380957 10 1 0 0.013383 0.812758 1.451685 11 6 0 -1.035753 1.346838 -0.313424 12 1 0 -1.999277 1.315171 0.163542 13 1 0 -1.075011 1.203767 -1.377529 14 6 0 1.341923 0.957385 -0.196969 15 1 0 1.439248 0.782596 -1.252818 16 1 0 2.194471 0.636822 0.375950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075893 0.000000 3 C 1.389453 2.121629 0.000000 4 H 2.132062 2.441570 1.075818 0.000000 5 H 2.126379 3.056510 1.074292 1.800607 0.000000 6 C 1.389906 2.122348 2.412200 3.379730 2.701478 7 H 2.128547 3.057486 2.706926 3.757207 2.553096 8 H 2.130280 2.437685 3.378219 4.253294 3.753523 9 C 2.880253 3.574530 2.674303 3.478572 2.768210 10 H 3.574757 4.424388 3.193114 4.034855 2.907909 11 C 2.673940 3.192546 2.020057 2.457796 2.393228 12 H 3.478341 4.034271 2.457984 2.626797 2.555034 13 H 2.767436 2.906773 2.393071 2.554540 3.109117 14 C 2.680781 3.206122 3.147199 4.041701 3.439444 15 H 2.785176 2.933575 3.455763 4.180459 4.021919 16 H 3.482983 4.050906 4.034232 5.002040 4.151417 6 7 8 9 10 6 C 0.000000 7 H 1.074363 0.000000 8 H 1.076120 1.801546 0.000000 9 C 2.680793 2.785389 3.482617 0.000000 10 H 3.206305 2.934121 4.050961 1.075862 0.000000 11 C 3.146904 3.455663 4.033446 1.389456 2.121683 12 H 4.041553 4.180728 5.001435 2.132007 2.441830 13 H 3.438763 4.021433 4.149903 2.126215 3.056460 14 C 2.022488 2.393231 2.458696 1.389902 2.122262 15 H 2.393284 3.106371 2.542064 2.128562 3.057506 16 H 2.459238 2.542944 2.637139 2.130653 2.438300 11 12 13 14 15 11 C 0.000000 12 H 1.075583 0.000000 13 H 1.074398 1.800439 0.000000 14 C 2.412172 3.379585 2.701110 0.000000 15 H 2.706744 3.756750 2.552340 1.074635 0.000000 16 H 3.378418 4.253563 3.753083 1.076028 1.801249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412846 -0.000081 0.278689 2 1 0 1.803228 -0.004758 1.281248 3 6 0 0.977555 -1.203626 -0.262218 4 1 0 1.304307 -2.127197 0.182342 5 1 0 0.818867 -1.266453 -1.322866 6 6 0 0.977358 1.208551 -0.251781 7 1 0 0.827833 1.286608 -1.312821 8 1 0 1.297946 2.126000 0.210328 9 6 0 -1.412956 -0.004842 -0.278697 10 1 0 -1.803651 -0.010831 -1.281094 11 6 0 -0.973255 -1.206814 0.262151 12 1 0 -1.297147 -2.131488 -0.181640 13 1 0 -0.814087 -1.268584 1.322897 14 6 0 -0.981492 1.205321 0.251560 15 1 0 -0.832072 1.283673 1.312868 16 1 0 -1.305560 2.121976 -0.209483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900065 4.0307460 2.4710315 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 231.7144029873 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) = -231.619307806 A.U. after 11 cycles Convg = 0.4440D-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 0.000442621 -0.000256777 0.000456031 2 1 0.000047088 0.000050166 0.000068402 3 6 0.000068346 -0.000152511 0.000267571 4 1 0.000044087 -0.000114938 -0.000342820 5 1 -0.000060430 0.000057721 -0.000013513 6 6 -0.000343698 0.000188408 -0.000409380 7 1 -0.000161532 -0.000059925 -0.000103535 8 1 -0.000052541 0.000006090 0.000081123 9 6 0.000569449 0.000120002 -0.000343190 10 1 0.000015599 -0.000067560 -0.000036056 11 6 0.000292478 0.000053916 -0.000458642 12 1 -0.000093278 0.000118811 0.000447033 13 1 -0.000093509 -0.000021633 0.000077927 14 6 -0.000464944 -0.000126076 0.000009234 15 1 -0.000177039 0.000163172 0.000261579 16 1 -0.000032698 0.000041134 0.000038237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569449 RMS 0.000226001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000371634 RMS 0.000059840 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 --- -0.02645 0.00192 0.00562 0.00688 0.00759 Eigenvalues --- 0.00798 0.00980 0.01000 0.01155 0.01191 Eigenvalues --- 0.01211 0.01232 0.01256 0.01359 0.01498 Eigenvalues --- 0.01605 0.01609 0.01920 0.02132 0.02611 Eigenvalues --- 0.03105 0.03404 0.03505 0.04596 0.05507 Eigenvalues --- 0.05904 0.06088 0.06900 0.18049 0.22703 Eigenvalues --- 0.23172 0.26248 0.26370 0.27216 0.28329 Eigenvalues --- 0.28755 0.31368 0.31459 0.31865 0.33335 Eigenvalues --- 0.39028 0.39079 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 0.30768 -0.30484 -0.19189 0.18809 0.16841 R17 R15 R14 D109 R25 1 -0.16203 -0.15984 -0.14682 -0.13562 0.13427 RFO step: Lambda0=1.280586761D-06 Lambda=-2.71291752D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450189 RMS(Int)= 0.00002949 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00001649 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 -0.00006 0.00000 -0.00009 -0.00009 2.03305 R2 2.62569 -0.00005 0.00000 -0.00014 -0.00010 2.62558 R3 2.62654 -0.00037 0.00000 -0.00093 -0.00091 2.62564 R4 5.44289 -0.00007 0.00000 -0.00231 -0.00232 5.44057 R5 5.05301 -0.00006 0.00000 0.00449 0.00446 5.05747 R6 5.22970 0.00001 0.00000 0.01656 0.01655 5.24625 R7 5.06594 -0.00013 0.00000 -0.00687 -0.00689 5.05905 R8 5.26322 -0.00017 0.00000 -0.01220 -0.01221 5.25101 R9 2.03300 0.00008 0.00000 0.00023 0.00025 2.03325 R10 2.03012 -0.00002 0.00000 0.00001 0.00002 2.03014 R11 5.05370 -0.00006 0.00000 0.00287 0.00284 5.05654 R12 3.81735 -0.00004 0.00000 -0.00073 -0.00075 3.81661 R13 4.64492 0.00004 0.00000 -0.00279 -0.00279 4.64213 R14 4.52225 -0.00003 0.00000 -0.00171 -0.00170 4.52055 R15 4.64456 -0.00001 0.00000 -0.00221 -0.00221 4.64235 R16 5.23116 0.00001 0.00000 0.01368 0.01367 5.24483 R17 4.52254 -0.00001 0.00000 -0.00235 -0.00234 4.52020 R18 2.03025 -0.00008 0.00000 -0.00028 -0.00028 2.02997 R19 2.03357 -0.00011 0.00000 -0.00016 -0.00015 2.03342 R20 5.06596 -0.00011 0.00000 -0.00741 -0.00742 5.05855 R21 3.82195 0.00010 0.00000 -0.00451 -0.00451 3.81744 R22 4.52265 -0.00005 0.00000 -0.00126 -0.00125 4.52140 R23 4.64729 0.00005 0.00000 -0.00481 -0.00481 4.64248 R24 5.26362 -0.00015 0.00000 -0.01437 -0.01438 5.24925 R25 4.52255 0.00000 0.00000 -0.00203 -0.00202 4.52053 R26 4.64626 0.00005 0.00000 -0.00327 -0.00326 4.64301 R27 2.03308 -0.00003 0.00000 0.00002 0.00002 2.03310 R28 2.62569 -0.00005 0.00000 -0.00012 -0.00008 2.62561 R29 2.62653 -0.00037 0.00000 -0.00103 -0.00101 2.62552 R30 2.03256 0.00021 0.00000 0.00057 0.00059 2.03314 R31 2.03032 -0.00006 0.00000 -0.00017 -0.00016 2.03015 R32 2.03077 -0.00019 0.00000 -0.00075 -0.00075 2.03002 R33 2.03340 -0.00005 0.00000 0.00002 0.00002 2.03342 A1 2.06311 0.00001 0.00000 -0.00035 -0.00034 2.06277 A2 2.06362 -0.00001 0.00000 -0.00070 -0.00070 2.06292 A3 2.13685 -0.00001 0.00000 0.00103 0.00102 2.13787 A4 1.90454 0.00000 0.00000 0.00458 0.00457 1.90912 A5 1.50914 0.00001 0.00000 0.00546 0.00546 1.51461 A6 1.91289 0.00000 0.00000 -0.00253 -0.00254 1.91035 A7 1.51923 0.00003 0.00000 -0.00311 -0.00310 1.51613 A8 2.10191 -0.00001 0.00000 0.00103 0.00101 2.10292 A9 1.67673 -0.00006 0.00000 0.00203 0.00201 1.67874 A10 1.86637 -0.00008 0.00000 -0.00052 -0.00055 1.86582 A11 1.68150 -0.00001 0.00000 -0.00193 -0.00194 1.67956 A12 1.86551 0.00000 0.00000 0.00060 0.00057 1.86608 A13 0.77099 0.00000 0.00000 -0.00044 -0.00043 0.77056 A14 0.76963 -0.00008 0.00000 0.00053 0.00054 0.77017 A15 0.93459 -0.00007 0.00000 0.00033 0.00034 0.93493 A16 1.03683 -0.00009 0.00000 0.00054 0.00055 1.03738 A17 1.03702 -0.00005 0.00000 0.00062 0.00063 1.03765 A18 0.95522 -0.00006 0.00000 0.00108 0.00109 0.95630 A19 2.08013 -0.00004 0.00000 -0.00271 -0.00272 2.07741 A20 2.07291 0.00003 0.00000 0.00167 0.00169 2.07460 A21 2.21948 0.00005 0.00000 0.00308 0.00300 2.22249 A22 1.98520 0.00000 0.00000 0.00067 0.00066 1.98586 A23 2.29010 -0.00002 0.00000 -0.00181 -0.00185 2.28825 A24 1.51423 0.00000 0.00000 0.00484 0.00489 1.51912 A25 1.50112 -0.00004 0.00000 -0.00715 -0.00713 1.49399 A26 1.44405 -0.00004 0.00000 -0.00733 -0.00730 1.43675 A27 2.14336 0.00000 0.00000 -0.00182 -0.00188 2.14148 A28 0.85288 0.00002 0.00000 -0.00083 -0.00082 0.85207 A29 0.85928 0.00000 0.00000 0.00031 0.00033 0.85961 A30 0.76003 0.00003 0.00000 0.00073 0.00073 0.76077 A31 2.07569 0.00000 0.00000 -0.00141 -0.00140 2.07428 A32 2.07616 -0.00001 0.00000 0.00073 0.00073 2.07689 A33 2.22343 0.00000 0.00000 -0.00050 -0.00053 2.22290 A34 1.98626 0.00001 0.00000 0.00038 0.00039 1.98665 A35 2.13904 -0.00006 0.00000 0.00192 0.00190 2.14094 A36 1.43115 -0.00001 0.00000 0.00405 0.00406 1.43521 A37 2.28608 -0.00006 0.00000 0.00164 0.00162 2.28770 A38 1.48844 0.00004 0.00000 0.00412 0.00413 1.49257 A39 1.52328 0.00002 0.00000 -0.00271 -0.00270 1.52058 A40 0.85879 -0.00009 0.00000 0.00043 0.00043 0.85922 A41 0.85074 -0.00008 0.00000 0.00090 0.00090 0.85164 A42 0.76014 -0.00004 0.00000 0.00073 0.00073 0.76087 A43 0.77096 0.00000 0.00000 -0.00035 -0.00034 0.77062 A44 0.76960 -0.00007 0.00000 0.00062 0.00063 0.77023 A45 2.13719 -0.00002 0.00000 -0.00024 -0.00025 2.13694 A46 0.93453 -0.00007 0.00000 0.00055 0.00056 0.93509 A47 1.03679 -0.00008 0.00000 0.00081 0.00081 1.03760 A48 1.90483 0.00000 0.00000 0.00366 0.00365 1.90848 A49 1.68148 -0.00002 0.00000 -0.00169 -0.00170 1.67978 A50 1.03700 -0.00004 0.00000 0.00088 0.00089 1.03789 A51 0.95534 -0.00005 0.00000 0.00120 0.00121 0.95655 A52 1.50956 0.00000 0.00000 0.00429 0.00430 1.51386 A53 1.86548 0.00000 0.00000 0.00102 0.00099 1.86647 A54 1.91311 0.00001 0.00000 -0.00354 -0.00354 1.90957 A55 1.67647 -0.00007 0.00000 0.00268 0.00266 1.67913 A56 1.51958 0.00002 0.00000 -0.00434 -0.00434 1.51525 A57 1.86609 -0.00007 0.00000 0.00029 0.00026 1.86635 A58 2.06324 0.00002 0.00000 -0.00040 -0.00039 2.06285 A59 2.06353 0.00002 0.00000 -0.00074 -0.00073 2.06279 A60 2.10187 -0.00003 0.00000 0.00107 0.00106 2.10293 A61 0.85301 0.00000 0.00000 -0.00104 -0.00103 0.85198 A62 0.85942 0.00000 0.00000 0.00005 0.00006 0.85948 A63 2.29061 -0.00004 0.00000 -0.00259 -0.00264 2.28797 A64 0.76012 0.00002 0.00000 0.00062 0.00062 0.76074 A65 2.22000 0.00002 0.00000 0.00207 0.00199 2.22200 A66 1.51448 -0.00001 0.00000 0.00450 0.00455 1.51903 A67 1.44370 -0.00003 0.00000 -0.00671 -0.00668 1.43702 A68 1.50155 -0.00006 0.00000 -0.00779 -0.00777 1.49378 A69 2.14303 0.00001 0.00000 -0.00124 -0.00130 2.14172 A70 2.08035 -0.00004 0.00000 -0.00302 -0.00303 2.07732 A71 2.07250 0.00005 0.00000 0.00221 0.00223 2.07473 A72 1.98509 0.00000 0.00000 0.00096 0.00096 1.98606 A73 0.85880 -0.00008 0.00000 0.00035 0.00036 0.85916 A74 0.85066 -0.00009 0.00000 0.00099 0.00100 0.85166 A75 2.28680 -0.00007 0.00000 0.00051 0.00051 2.28730 A76 0.76037 -0.00004 0.00000 0.00048 0.00048 0.76086 A77 2.13882 -0.00004 0.00000 0.00275 0.00273 2.14155 A78 1.48939 0.00001 0.00000 0.00276 0.00277 1.49216 A79 2.22362 0.00000 0.00000 -0.00098 -0.00101 2.22261 A80 1.43069 0.00001 0.00000 0.00506 0.00508 1.43577 A81 1.52381 0.00001 0.00000 -0.00349 -0.00348 1.52033 A82 2.07535 0.00001 0.00000 -0.00077 -0.00076 2.07459 A83 2.07690 -0.00003 0.00000 -0.00034 -0.00034 2.07655 A84 1.98550 0.00002 0.00000 0.00122 0.00122 1.98672 D1 -0.32351 0.00002 0.00000 0.00661 0.00662 -0.31689 D2 -2.87838 0.00002 0.00000 0.00707 0.00707 -2.87131 D3 1.59649 0.00002 0.00000 0.01395 0.01396 1.61045 D4 -3.11029 0.00003 0.00000 0.00683 0.00685 -3.10343 D5 0.61803 0.00003 0.00000 0.00730 0.00731 0.62533 D6 -1.19029 0.00003 0.00000 0.01417 0.01420 -1.17609 D7 -2.34973 0.00005 0.00000 0.00846 0.00848 -2.34125 D8 1.37858 0.00005 0.00000 0.00892 0.00893 1.38752 D9 -0.42973 0.00005 0.00000 0.01579 0.01582 -0.41391 D10 -1.99666 0.00003 0.00000 0.01073 0.01074 -1.98592 D11 1.73165 0.00003 0.00000 0.01120 0.01120 1.74285 D12 -0.07667 0.00003 0.00000 0.01807 0.01809 -0.05858 D13 2.86728 -0.00001 0.00000 0.00255 0.00255 2.86984 D14 0.31230 -0.00001 0.00000 0.00296 0.00296 0.31526 D15 -1.62097 -0.00003 0.00000 0.00681 0.00682 -1.61415 D16 -0.62922 -0.00002 0.00000 0.00239 0.00239 -0.62684 D17 3.09898 -0.00002 0.00000 0.00281 0.00279 3.10177 D18 1.16570 -0.00004 0.00000 0.00666 0.00666 1.17236 D19 -1.39638 -0.00003 0.00000 0.00651 0.00650 -1.38988 D20 2.33183 -0.00002 0.00000 0.00692 0.00691 2.33873 D21 0.39855 -0.00005 0.00000 0.01077 0.01077 0.40932 D22 -1.75506 -0.00001 0.00000 0.00912 0.00913 -1.74593 D23 1.97314 0.00000 0.00000 0.00953 0.00953 1.98267 D24 0.03987 -0.00003 0.00000 0.01339 0.01339 0.05326 D25 -2.42023 0.00000 0.00000 0.00086 0.00085 -2.41938 D26 2.42083 0.00003 0.00000 -0.00094 -0.00094 2.41988 D27 -3.12985 -0.00004 0.00000 -0.01012 -0.01013 -3.13997 D28 -1.71083 0.00004 0.00000 0.01172 0.01172 -1.69911 D29 3.13023 0.00007 0.00000 0.00993 0.00993 3.14015 D30 -2.42045 0.00000 0.00000 0.00074 0.00074 -2.41971 D31 3.13050 0.00006 0.00000 0.00997 0.00996 3.14046 D32 1.68837 0.00009 0.00000 0.00817 0.00817 1.69654 D33 2.42088 0.00003 0.00000 -0.00102 -0.00102 2.41986 D34 -1.44096 0.00002 0.00000 0.00612 0.00611 -1.43484 D35 -2.46767 0.00000 0.00000 0.00477 0.00477 -2.46290 D36 -1.96681 -0.00009 0.00000 -0.01470 -0.01468 -1.98150 D37 2.69818 0.00003 0.00000 0.00621 0.00621 2.70439 D38 1.67146 0.00002 0.00000 0.00486 0.00487 1.67633 D39 2.17232 -0.00007 0.00000 -0.01461 -0.01458 2.15774 D40 3.08505 0.00003 0.00000 0.01239 0.01238 3.09743 D41 2.05834 0.00001 0.00000 0.01104 0.01104 2.06938 D42 2.55920 -0.00008 0.00000 -0.00843 -0.00841 2.55078 D43 -2.74005 0.00003 0.00000 0.01305 0.01304 -2.72701 D44 2.51642 0.00001 0.00000 0.01170 0.01170 2.52812 D45 3.01728 -0.00008 0.00000 -0.00777 -0.00775 3.00953 D46 2.46062 0.00001 0.00000 0.00162 0.00162 2.46224 D47 1.43210 -0.00001 0.00000 0.00159 0.00159 1.43369 D48 1.99427 -0.00001 0.00000 -0.00850 -0.00850 1.98578 D49 -1.67844 -0.00001 0.00000 0.00132 0.00132 -1.67712 D50 -2.70696 -0.00003 0.00000 0.00129 0.00130 -2.70566 D51 -2.14479 -0.00003 0.00000 -0.00880 -0.00879 -2.15358 D52 -2.08167 -0.00001 0.00000 0.00924 0.00923 -2.07244 D53 -3.11019 -0.00004 0.00000 0.00921 0.00920 -3.10099 D54 -2.54801 -0.00004 0.00000 -0.00088 -0.00089 -2.54890 D55 -2.54227 -0.00001 0.00000 0.01080 0.01079 -2.53148 D56 2.71240 -0.00004 0.00000 0.01077 0.01077 2.72317 D57 -3.00861 -0.00003 0.00000 0.00068 0.00068 -3.00794 D58 2.55855 -0.00009 0.00000 -0.00752 -0.00751 2.55104 D59 3.01648 -0.00007 0.00000 -0.00666 -0.00665 3.00983 D60 -1.96738 -0.00009 0.00000 -0.01437 -0.01436 -1.98175 D61 2.17176 -0.00009 0.00000 -0.01403 -0.01402 2.15775 D62 3.08473 0.00004 0.00000 0.01265 0.01264 3.09738 D63 -2.74052 0.00006 0.00000 0.01350 0.01350 -2.72702 D64 -1.44120 0.00004 0.00000 0.00579 0.00579 -1.43541 D65 2.69795 0.00003 0.00000 0.00613 0.00613 2.70408 D66 2.05801 0.00001 0.00000 0.01138 0.01138 2.06939 D67 2.51595 0.00003 0.00000 0.01223 0.01223 2.52818 D68 -2.46792 0.00001 0.00000 0.00452 0.00452 -2.46340 D69 1.67122 0.00000 0.00000 0.00486 0.00487 1.67610 D70 -2.04245 0.00005 0.00000 0.01153 0.01152 -2.03093 D71 -0.89190 -0.00002 0.00000 -0.00952 -0.00952 -0.90141 D72 -2.54679 -0.00005 0.00000 -0.00257 -0.00258 -2.54937 D73 -3.00722 -0.00006 0.00000 -0.00121 -0.00122 -3.00843 D74 1.99530 -0.00002 0.00000 -0.00976 -0.00976 1.98555 D75 -2.14366 -0.00004 0.00000 -0.01015 -0.01015 -2.15381 D76 -2.08151 -0.00002 0.00000 0.00902 0.00901 -2.07250 D77 -2.54194 -0.00002 0.00000 0.01038 0.01037 -2.53157 D78 2.46058 0.00001 0.00000 0.00183 0.00183 2.46241 D79 -1.67839 0.00000 0.00000 0.00144 0.00144 -1.67695 D80 -3.10966 -0.00004 0.00000 0.00863 0.00862 -3.10103 D81 2.71310 -0.00005 0.00000 0.00999 0.00999 2.72309 D82 1.43244 -0.00002 0.00000 0.00144 0.00144 1.43388 D83 -2.70653 -0.00003 0.00000 0.00105 0.00106 -2.70548 D84 2.02051 0.00002 0.00000 0.00764 0.00764 2.02815 D85 0.91087 0.00000 0.00000 -0.00739 -0.00739 0.90348 D86 -0.42942 0.00003 0.00000 0.01514 0.01516 -0.41426 D87 -2.35048 0.00006 0.00000 0.00951 0.00953 -2.34095 D88 1.37840 0.00005 0.00000 0.00890 0.00892 1.38732 D89 -0.07651 0.00003 0.00000 0.01764 0.01765 -0.05885 D90 -1.99757 0.00006 0.00000 0.01202 0.01203 -1.98554 D91 1.73131 0.00004 0.00000 0.01141 0.01141 1.74273 D92 1.59695 0.00001 0.00000 0.01249 0.01250 1.60945 D93 -0.32411 0.00004 0.00000 0.00687 0.00687 -0.31723 D94 -2.87841 0.00002 0.00000 0.00626 0.00626 -2.87215 D95 -1.18979 0.00001 0.00000 0.01284 0.01286 -1.17693 D96 -3.11085 0.00004 0.00000 0.00722 0.00724 -3.10361 D97 0.61803 0.00003 0.00000 0.00661 0.00662 0.62465 D98 0.39785 -0.00002 0.00000 0.01205 0.01204 0.40989 D99 -1.39625 -0.00003 0.00000 0.00608 0.00607 -1.39018 D100 2.33286 -0.00003 0.00000 0.00547 0.00545 2.33831 D101 0.03933 0.00000 0.00000 0.01447 0.01447 0.05380 D102 -1.75478 -0.00001 0.00000 0.00849 0.00850 -1.74628 D103 1.97434 -0.00002 0.00000 0.00788 0.00788 1.98222 D104 -1.62196 -0.00001 0.00000 0.00905 0.00906 -1.61291 D105 2.86712 -0.00002 0.00000 0.00308 0.00309 2.87020 D106 0.31305 -0.00002 0.00000 0.00247 0.00247 0.31551 D107 1.16472 -0.00001 0.00000 0.00877 0.00876 1.17348 D108 -0.62939 -0.00002 0.00000 0.00280 0.00279 -0.62660 D109 3.09973 -0.00003 0.00000 0.00218 0.00217 3.10190 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.026363 0.001800 NO RMS Displacement 0.004501 0.001200 NO Predicted change in Energy=-1.307271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550971 3.403925 -0.950570 2 1 0 0.611225 3.487980 -2.021432 3 6 0 -0.708332 3.338960 -0.367162 4 1 0 -1.563525 3.663641 -0.933636 5 1 0 -0.799515 3.507481 0.689914 6 6 0 1.670380 2.950574 -0.263618 7 1 0 1.720860 3.097407 0.799316 8 1 0 2.628713 2.977867 -0.752201 9 6 0 0.082089 0.894118 0.379769 10 1 0 0.020542 0.811284 1.450680 11 6 0 -1.036428 1.346977 -0.308933 12 1 0 -1.995672 1.318924 0.177493 13 1 0 -1.085215 1.201111 -1.372177 14 6 0 1.342057 0.958277 -0.202212 15 1 0 1.434585 0.787533 -1.258752 16 1 0 2.196214 0.635116 0.366861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389399 2.121331 0.000000 4 H 2.130454 2.437970 1.075949 0.000000 5 H 2.127375 3.056463 1.074302 1.801114 0.000000 6 C 1.389427 2.121444 2.412434 3.378688 2.705505 7 H 2.127133 3.056216 2.705549 3.756452 2.555860 8 H 2.130231 2.437503 3.378537 4.251831 3.756718 9 C 2.879025 3.574055 2.675804 3.478985 2.775443 10 H 3.573394 4.423706 3.197648 4.041061 2.919031 11 C 2.676298 3.198641 2.019662 2.456628 2.391988 12 H 3.479245 4.041780 2.456509 2.630410 2.546203 13 H 2.776194 2.920481 2.392174 2.546597 3.106958 14 C 2.677135 3.200481 3.146261 4.036878 3.446834 15 H 2.778715 2.924383 3.449175 4.167297 4.023260 16 H 3.479763 4.044127 4.035586 4.999890 4.162841 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.076038 1.801580 0.000000 9 C 2.676869 2.777782 3.479750 0.000000 10 H 3.199585 2.922621 4.043429 1.075872 0.000000 11 C 3.146488 3.448892 4.036030 1.389414 2.121413 12 H 4.036929 4.166806 5.000135 2.130367 2.437996 13 H 3.447148 4.023106 4.163471 2.127477 3.056663 14 C 2.020102 2.392160 2.456973 1.389366 2.121334 15 H 2.392621 3.106946 2.545603 2.127289 3.056322 16 H 2.456695 2.544770 2.632078 2.129971 2.437057 11 12 13 14 15 11 C 0.000000 12 H 1.075893 0.000000 13 H 1.074311 1.801191 0.000000 14 C 2.412398 3.378561 2.705446 0.000000 15 H 2.705741 3.756573 2.556033 1.074240 0.000000 16 H 3.378375 4.251513 3.756645 1.076040 1.801646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412614 -0.001291 -0.277603 2 1 0 -1.804611 -0.002391 -1.279491 3 6 0 -0.975480 -1.206723 0.257446 4 1 0 -1.298910 -2.127154 -0.196280 5 1 0 -0.820762 -1.277574 1.318184 6 6 0 -0.977880 1.205710 0.255935 7 1 0 -0.824754 1.278283 1.316700 8 1 0 -1.302224 2.124674 -0.200315 9 6 0 1.412330 0.000701 0.277799 10 1 0 1.803404 0.000332 1.280077 11 6 0 0.977417 -1.205416 -0.257554 12 1 0 1.302022 -2.125251 0.196409 13 1 0 0.823006 -1.276492 -1.318332 14 6 0 0.976249 1.206981 -0.256110 15 1 0 0.823556 1.279541 -1.316964 16 1 0 1.299150 2.126259 0.200536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904103 4.0346636 2.4719799 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 231.7640418994 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) = -231.619322000 A.U. after 12 cycles Convg = 0.5333D-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 0.000037744 -0.000104102 0.000032202 2 1 0.000002485 -0.000001757 -0.000003106 3 6 0.000023763 0.000058405 0.000072621 4 1 -0.000000923 -0.000004565 -0.000082199 5 1 0.000027863 -0.000018395 -0.000023405 6 6 -0.000111405 0.000132317 -0.000107837 7 1 0.000026373 -0.000055056 0.000031623 8 1 -0.000021234 0.000005412 0.000031170 9 6 0.000013444 0.000042601 -0.000083700 10 1 -0.000016540 -0.000018388 -0.000021224 11 6 0.000094061 -0.000019117 -0.000033342 12 1 -0.000048868 0.000010910 0.000082690 13 1 0.000033473 -0.000003756 0.000040967 14 6 -0.000085614 -0.000083692 0.000128349 15 1 0.000024123 0.000060469 -0.000008119 16 1 0.000001254 -0.000001285 -0.000056689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132317 RMS 0.000055829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070242 RMS 0.000013503 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02642 0.00168 0.00563 0.00688 0.00758 Eigenvalues --- 0.00798 0.00988 0.01000 0.01155 0.01191 Eigenvalues --- 0.01212 0.01232 0.01256 0.01359 0.01498 Eigenvalues --- 0.01605 0.01609 0.01920 0.02132 0.02611 Eigenvalues --- 0.03103 0.03403 0.03505 0.04594 0.05506 Eigenvalues --- 0.05901 0.06086 0.06894 0.18043 0.22690 Eigenvalues --- 0.23172 0.26248 0.26358 0.27195 0.28324 Eigenvalues --- 0.28743 0.31365 0.31457 0.31854 0.33323 Eigenvalues --- 0.39028 0.39079 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 0.30724 -0.30539 -0.19215 0.18783 0.16786 R17 R15 R14 D109 R25 1 -0.16276 -0.16007 -0.14750 -0.13530 0.13399 RFO step: Lambda0=2.695329780D-08 Lambda=-1.01704936D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079437 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62558 -0.00002 0.00000 -0.00032 -0.00032 2.62527 R3 2.62564 -0.00007 0.00000 -0.00019 -0.00019 2.62545 R4 5.44057 -0.00001 0.00000 -0.00035 -0.00034 5.44022 R5 5.05747 -0.00002 0.00000 0.00056 0.00056 5.05803 R6 5.24625 -0.00002 0.00000 0.00164 0.00164 5.24788 R7 5.05905 -0.00001 0.00000 -0.00102 -0.00102 5.05803 R8 5.25101 -0.00003 0.00000 -0.00355 -0.00355 5.24746 R9 2.03325 0.00002 0.00000 0.00009 0.00009 2.03334 R10 2.03014 -0.00003 0.00000 -0.00018 -0.00018 2.02995 R11 5.05654 -0.00001 0.00000 0.00168 0.00168 5.05822 R12 3.81661 0.00001 0.00000 0.00113 0.00113 3.81774 R13 4.64213 0.00002 0.00000 0.00086 0.00086 4.64299 R14 4.52055 0.00000 0.00000 0.00045 0.00045 4.52100 R15 4.64235 0.00002 0.00000 0.00089 0.00089 4.64325 R16 5.24483 -0.00001 0.00000 0.00287 0.00287 5.24770 R17 4.52020 0.00000 0.00000 0.00038 0.00038 4.52058 R18 2.02997 0.00003 0.00000 0.00006 0.00006 2.03003 R19 2.03342 -0.00003 0.00000 -0.00007 -0.00007 2.03335 R20 5.05855 -0.00001 0.00000 -0.00048 -0.00048 5.05807 R21 3.81744 0.00003 0.00000 0.00033 0.00033 3.81777 R22 4.52140 -0.00001 0.00000 -0.00082 -0.00082 4.52058 R23 4.64248 0.00001 0.00000 0.00041 0.00041 4.64289 R24 5.24925 -0.00001 0.00000 -0.00232 -0.00232 5.24692 R25 4.52053 0.00000 0.00000 -0.00051 -0.00051 4.52001 R26 4.64301 0.00001 0.00000 0.00015 0.00015 4.64316 R27 2.03310 -0.00002 0.00000 -0.00003 -0.00003 2.03307 R28 2.62561 -0.00005 0.00000 -0.00026 -0.00026 2.62535 R29 2.62552 -0.00004 0.00000 -0.00002 -0.00001 2.62551 R30 2.03314 0.00006 0.00000 0.00019 0.00019 2.03334 R31 2.03015 -0.00003 0.00000 -0.00018 -0.00017 2.02998 R32 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 R33 2.03342 -0.00003 0.00000 -0.00006 -0.00006 2.03336 A1 2.06277 0.00000 0.00000 0.00004 0.00004 2.06281 A2 2.06292 0.00000 0.00000 -0.00019 -0.00019 2.06272 A3 2.13787 0.00000 0.00000 -0.00015 -0.00015 2.13772 A4 1.90912 0.00000 0.00000 0.00060 0.00060 1.90972 A5 1.51461 0.00000 0.00000 0.00071 0.00072 1.51532 A6 1.91035 0.00000 0.00000 -0.00081 -0.00081 1.90954 A7 1.51613 0.00000 0.00000 -0.00102 -0.00102 1.51511 A8 2.10292 -0.00001 0.00000 0.00036 0.00036 2.10328 A9 1.67874 -0.00001 0.00000 0.00082 0.00082 1.67956 A10 1.86582 0.00000 0.00000 0.00072 0.00071 1.86653 A11 1.67956 -0.00001 0.00000 -0.00010 -0.00010 1.67947 A12 1.86608 -0.00001 0.00000 0.00024 0.00024 1.86632 A13 0.77056 -0.00001 0.00000 -0.00021 -0.00021 0.77035 A14 0.77017 0.00000 0.00000 0.00036 0.00036 0.77053 A15 0.93493 -0.00002 0.00000 0.00003 0.00003 0.93497 A16 1.03738 0.00000 0.00000 0.00038 0.00038 1.03775 A17 1.03765 -0.00002 0.00000 -0.00011 -0.00011 1.03754 A18 0.95630 -0.00001 0.00000 0.00021 0.00021 0.95652 A19 2.07741 -0.00001 0.00000 -0.00034 -0.00034 2.07707 A20 2.07460 0.00000 0.00000 0.00005 0.00005 2.07465 A21 2.22249 0.00001 0.00000 -0.00017 -0.00017 2.22231 A22 1.98586 0.00002 0.00000 0.00061 0.00061 1.98647 A23 2.28825 -0.00001 0.00000 -0.00048 -0.00048 2.28777 A24 1.51912 0.00000 0.00000 0.00086 0.00086 1.51998 A25 1.49399 0.00000 0.00000 -0.00086 -0.00086 1.49313 A26 1.43675 0.00000 0.00000 -0.00103 -0.00103 1.43572 A27 2.14148 0.00000 0.00000 -0.00051 -0.00051 2.14097 A28 0.85207 0.00000 0.00000 -0.00035 -0.00035 0.85172 A29 0.85961 -0.00002 0.00000 -0.00038 -0.00038 0.85923 A30 0.76077 0.00001 0.00000 0.00002 0.00002 0.76079 A31 2.07428 0.00004 0.00000 0.00083 0.00083 2.07512 A32 2.07689 0.00000 0.00000 0.00003 0.00003 2.07692 A33 2.22290 0.00000 0.00000 -0.00063 -0.00063 2.22226 A34 1.98665 -0.00003 0.00000 -0.00021 -0.00021 1.98644 A35 2.14094 -0.00002 0.00000 -0.00030 -0.00030 2.14064 A36 1.43521 -0.00002 0.00000 0.00006 0.00006 1.43527 A37 2.28770 -0.00001 0.00000 0.00008 0.00008 2.28778 A38 1.49257 -0.00001 0.00000 0.00035 0.00035 1.49292 A39 1.52058 0.00000 0.00000 -0.00064 -0.00064 1.51995 A40 0.85922 0.00000 0.00000 0.00022 0.00022 0.85945 A41 0.85164 -0.00001 0.00000 0.00010 0.00010 0.85174 A42 0.76087 -0.00001 0.00000 -0.00005 -0.00005 0.76082 A43 0.77062 -0.00001 0.00000 -0.00024 -0.00024 0.77038 A44 0.77023 0.00000 0.00000 0.00036 0.00036 0.77058 A45 2.13694 0.00000 0.00000 0.00056 0.00056 2.13750 A46 0.93509 -0.00002 0.00000 -0.00011 -0.00011 0.93498 A47 1.03760 0.00000 0.00000 0.00028 0.00028 1.03788 A48 1.90848 0.00000 0.00000 0.00110 0.00110 1.90958 A49 1.67978 0.00000 0.00000 -0.00035 -0.00035 1.67943 A50 1.03789 -0.00002 0.00000 -0.00023 -0.00023 1.03766 A51 0.95655 -0.00001 0.00000 0.00021 0.00022 0.95676 A52 1.51386 0.00000 0.00000 0.00132 0.00132 1.51518 A53 1.86647 -0.00001 0.00000 -0.00004 -0.00004 1.86643 A54 1.90957 0.00001 0.00000 -0.00018 -0.00018 1.90940 A55 1.67913 -0.00002 0.00000 0.00034 0.00034 1.67947 A56 1.51525 0.00000 0.00000 -0.00032 -0.00032 1.51493 A57 1.86635 0.00000 0.00000 0.00025 0.00025 1.86660 A58 2.06285 0.00000 0.00000 0.00005 0.00005 2.06290 A59 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 A60 2.10293 0.00000 0.00000 0.00014 0.00014 2.10306 A61 0.85198 0.00000 0.00000 -0.00027 -0.00027 0.85171 A62 0.85948 -0.00001 0.00000 -0.00018 -0.00018 0.85930 A63 2.28797 -0.00001 0.00000 -0.00034 -0.00034 2.28763 A64 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077 A65 2.22200 0.00001 0.00000 0.00035 0.00035 2.22234 A66 1.51903 0.00000 0.00000 0.00082 0.00082 1.51985 A67 1.43702 0.00000 0.00000 -0.00101 -0.00101 1.43602 A68 1.49378 0.00000 0.00000 -0.00088 -0.00088 1.49290 A69 2.14172 0.00000 0.00000 -0.00046 -0.00046 2.14126 A70 2.07732 -0.00001 0.00000 -0.00030 -0.00030 2.07702 A71 2.07473 -0.00001 0.00000 -0.00023 -0.00023 2.07451 A72 1.98606 0.00001 0.00000 0.00053 0.00053 1.98658 A73 0.85916 0.00000 0.00000 0.00036 0.00036 0.85951 A74 0.85166 -0.00002 0.00000 0.00006 0.00006 0.85172 A75 2.28730 -0.00001 0.00000 0.00029 0.00029 2.28760 A76 0.76086 -0.00001 0.00000 -0.00003 -0.00003 0.76083 A77 2.14155 -0.00002 0.00000 -0.00048 -0.00048 2.14106 A78 1.49216 -0.00001 0.00000 0.00052 0.00052 1.49267 A79 2.22261 -0.00001 0.00000 -0.00038 -0.00039 2.22222 A80 1.43577 -0.00002 0.00000 -0.00012 -0.00012 1.43565 A81 1.52033 0.00001 0.00000 -0.00051 -0.00051 1.51982 A82 2.07459 0.00002 0.00000 0.00041 0.00041 2.07500 A83 2.07655 0.00001 0.00000 0.00033 0.00033 2.07688 A84 1.98672 -0.00002 0.00000 -0.00022 -0.00022 1.98650 D1 -0.31689 0.00001 0.00000 0.00130 0.00130 -0.31559 D2 -2.87131 0.00000 0.00000 0.00053 0.00053 -2.87078 D3 1.61045 0.00000 0.00000 0.00211 0.00211 1.61256 D4 -3.10343 0.00000 0.00000 0.00072 0.00072 -3.10272 D5 0.62533 0.00000 0.00000 -0.00006 -0.00006 0.62528 D6 -1.17609 0.00000 0.00000 0.00153 0.00153 -1.17456 D7 -2.34125 0.00001 0.00000 0.00173 0.00173 -2.33953 D8 1.38752 0.00000 0.00000 0.00095 0.00095 1.38847 D9 -0.41391 0.00001 0.00000 0.00254 0.00254 -0.41137 D10 -1.98592 0.00001 0.00000 0.00210 0.00210 -1.98382 D11 1.74285 0.00000 0.00000 0.00132 0.00132 1.74417 D12 -0.05858 0.00001 0.00000 0.00291 0.00291 -0.05567 D13 2.86984 0.00001 0.00000 0.00143 0.00143 2.87127 D14 0.31526 0.00000 0.00000 0.00030 0.00030 0.31556 D15 -1.61415 0.00001 0.00000 0.00180 0.00180 -1.61235 D16 -0.62684 0.00001 0.00000 0.00206 0.00206 -0.62477 D17 3.10177 0.00000 0.00000 0.00093 0.00093 3.10270 D18 1.17236 0.00001 0.00000 0.00243 0.00243 1.17479 D19 -1.38988 0.00001 0.00000 0.00201 0.00201 -1.38786 D20 2.33873 0.00000 0.00000 0.00088 0.00088 2.33961 D21 0.40932 0.00000 0.00000 0.00238 0.00238 0.41170 D22 -1.74593 0.00001 0.00000 0.00235 0.00235 -1.74358 D23 1.98267 0.00000 0.00000 0.00122 0.00122 1.98389 D24 0.05326 0.00001 0.00000 0.00272 0.00272 0.05598 D25 -2.41938 0.00000 0.00000 -0.00030 -0.00030 -2.41967 D26 2.41988 0.00000 0.00000 -0.00056 -0.00056 2.41933 D27 -3.13997 0.00000 0.00000 -0.00189 -0.00189 3.14132 D28 -1.69911 -0.00001 0.00000 0.00144 0.00144 -1.69767 D29 3.14015 0.00000 0.00000 0.00118 0.00118 3.14133 D30 -2.41971 0.00000 0.00000 -0.00015 -0.00015 -2.41986 D31 3.14046 -0.00001 0.00000 0.00121 0.00121 -3.14151 D32 1.69654 0.00000 0.00000 0.00095 0.00095 1.69749 D33 2.41986 0.00000 0.00000 -0.00038 -0.00038 2.41948 D34 -1.43484 0.00001 0.00000 0.00067 0.00067 -1.43418 D35 -2.46290 0.00000 0.00000 0.00041 0.00041 -2.46249 D36 -1.98150 -0.00001 0.00000 -0.00235 -0.00235 -1.98384 D37 2.70439 0.00001 0.00000 0.00072 0.00072 2.70511 D38 1.67633 0.00000 0.00000 0.00046 0.00046 1.67679 D39 2.15774 -0.00001 0.00000 -0.00230 -0.00230 2.15544 D40 3.09743 0.00001 0.00000 0.00209 0.00209 3.09953 D41 2.06938 0.00000 0.00000 0.00184 0.00184 2.07122 D42 2.55078 0.00000 0.00000 -0.00092 -0.00092 2.54986 D43 -2.72701 0.00001 0.00000 0.00220 0.00220 -2.72481 D44 2.52812 0.00001 0.00000 0.00194 0.00194 2.53006 D45 3.00953 0.00000 0.00000 -0.00081 -0.00081 3.00871 D46 2.46224 0.00000 0.00000 0.00017 0.00017 2.46240 D47 1.43369 0.00000 0.00000 0.00042 0.00042 1.43411 D48 1.98578 -0.00001 0.00000 -0.00202 -0.00202 1.98375 D49 -1.67712 0.00000 0.00000 0.00032 0.00032 -1.67680 D50 -2.70566 0.00000 0.00000 0.00057 0.00057 -2.70509 D51 -2.15358 -0.00001 0.00000 -0.00187 -0.00187 -2.15545 D52 -2.07244 0.00000 0.00000 0.00149 0.00149 -2.07096 D53 -3.10099 0.00000 0.00000 0.00174 0.00174 -3.09925 D54 -2.54890 -0.00001 0.00000 -0.00070 -0.00071 -2.54961 D55 -2.53148 0.00000 0.00000 0.00161 0.00161 -2.52987 D56 2.72317 0.00000 0.00000 0.00186 0.00186 2.72503 D57 -3.00794 -0.00002 0.00000 -0.00059 -0.00059 -3.00852 D58 2.55104 -0.00002 0.00000 -0.00122 -0.00122 2.54982 D59 3.00983 -0.00001 0.00000 -0.00118 -0.00118 3.00865 D60 -1.98175 -0.00001 0.00000 -0.00222 -0.00222 -1.98397 D61 2.15775 -0.00001 0.00000 -0.00243 -0.00243 2.15531 D62 3.09738 0.00001 0.00000 0.00208 0.00208 3.09945 D63 -2.72702 0.00002 0.00000 0.00212 0.00212 -2.72490 D64 -1.43541 0.00002 0.00000 0.00107 0.00107 -1.43434 D65 2.70408 0.00002 0.00000 0.00086 0.00086 2.70494 D66 2.06939 -0.00001 0.00000 0.00168 0.00168 2.07107 D67 2.52818 0.00000 0.00000 0.00172 0.00172 2.52990 D68 -2.46340 0.00000 0.00000 0.00068 0.00068 -2.46272 D69 1.67610 0.00000 0.00000 0.00047 0.00047 1.67656 D70 -2.03093 -0.00001 0.00000 0.00157 0.00157 -2.02935 D71 -0.90141 0.00000 0.00000 -0.00141 -0.00141 -0.90282 D72 -2.54937 -0.00001 0.00000 -0.00024 -0.00024 -2.54960 D73 -3.00843 -0.00001 0.00000 -0.00003 -0.00003 -3.00846 D74 1.98555 0.00000 0.00000 -0.00172 -0.00172 1.98383 D75 -2.15381 -0.00001 0.00000 -0.00155 -0.00155 -2.15537 D76 -2.07250 -0.00001 0.00000 0.00162 0.00162 -2.07089 D77 -2.53157 -0.00001 0.00000 0.00182 0.00182 -2.52974 D78 2.46241 0.00000 0.00000 0.00014 0.00014 2.46255 D79 -1.67695 -0.00001 0.00000 0.00030 0.00030 -1.67665 D80 -3.10103 0.00000 0.00000 0.00184 0.00184 -3.09919 D81 2.72309 0.00000 0.00000 0.00204 0.00204 2.72513 D82 1.43388 0.00001 0.00000 0.00036 0.00036 1.43424 D83 -2.70548 0.00000 0.00000 0.00052 0.00052 -2.70495 D84 2.02815 -0.00001 0.00000 0.00111 0.00111 2.02926 D85 0.90348 0.00003 0.00000 -0.00049 -0.00049 0.90299 D86 -0.41426 0.00001 0.00000 0.00273 0.00273 -0.41154 D87 -2.34095 0.00001 0.00000 0.00147 0.00147 -2.33948 D88 1.38732 0.00001 0.00000 0.00131 0.00131 1.38863 D89 -0.05885 0.00001 0.00000 0.00298 0.00298 -0.05588 D90 -1.98554 0.00001 0.00000 0.00172 0.00172 -1.98382 D91 1.74273 0.00001 0.00000 0.00156 0.00156 1.74428 D92 1.60945 0.00001 0.00000 0.00276 0.00276 1.61221 D93 -0.31723 0.00001 0.00000 0.00150 0.00150 -0.31573 D94 -2.87215 0.00001 0.00000 0.00134 0.00134 -2.87082 D95 -1.17693 0.00001 0.00000 0.00218 0.00218 -1.17475 D96 -3.10361 0.00001 0.00000 0.00092 0.00092 -3.10269 D97 0.62465 0.00001 0.00000 0.00076 0.00076 0.62541 D98 0.40989 -0.00001 0.00000 0.00197 0.00197 0.41186 D99 -1.39018 0.00001 0.00000 0.00206 0.00206 -1.38812 D100 2.33831 0.00000 0.00000 0.00118 0.00118 2.33950 D101 0.05380 -0.00001 0.00000 0.00242 0.00242 0.05622 D102 -1.74628 0.00001 0.00000 0.00251 0.00251 -1.74377 D103 1.98222 0.00000 0.00000 0.00163 0.00163 1.98385 D104 -1.61291 -0.00001 0.00000 0.00088 0.00088 -1.61202 D105 2.87020 0.00001 0.00000 0.00097 0.00097 2.87117 D106 0.31551 0.00000 0.00000 0.00010 0.00010 0.31561 D107 1.17348 -0.00001 0.00000 0.00147 0.00147 1.17495 D108 -0.62660 0.00001 0.00000 0.00156 0.00156 -0.62503 D109 3.10190 0.00000 0.00000 0.00069 0.00069 3.10259 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004551 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-4.950458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551171 3.403668 -0.950486 2 1 0 0.612316 3.487417 -2.021331 3 6 0 -0.708453 3.339415 -0.368091 4 1 0 -1.563036 3.663284 -0.936044 5 1 0 -0.800474 3.508714 0.688691 6 6 0 1.670156 2.950796 -0.262729 7 1 0 1.720089 3.096305 0.800444 8 1 0 2.628831 2.978467 -0.750534 9 6 0 0.082360 0.894008 0.379761 10 1 0 0.021495 0.810454 1.450638 11 6 0 -1.036584 1.346886 -0.307958 12 1 0 -1.995281 1.319374 0.179803 13 1 0 -1.086254 1.200472 -1.370993 14 6 0 1.341959 0.958253 -0.202988 15 1 0 1.434078 0.789171 -1.259827 16 1 0 2.196578 0.634490 0.364985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389232 2.121212 0.000000 4 H 2.130136 2.437402 1.075999 0.000000 5 H 2.127176 3.056247 1.074205 1.801432 0.000000 6 C 1.389327 2.121242 2.412448 3.378538 2.705639 7 H 2.127581 3.056558 2.705992 3.757096 2.556523 8 H 2.130129 2.437271 3.378463 4.251486 3.756681 9 C 2.878843 3.573775 2.676692 3.479592 2.776962 10 H 3.573613 4.423773 3.199413 4.042973 2.921781 11 C 2.676595 3.199436 2.020262 2.457101 2.392187 12 H 3.479404 4.042891 2.456966 2.631704 2.545534 13 H 2.777060 2.922019 2.392410 2.545966 3.106758 14 C 2.676594 3.199284 3.146647 4.036528 3.448182 15 H 2.776835 2.921594 3.448098 4.165100 4.023165 16 H 3.479393 4.042720 4.036487 5.000097 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076000 1.801451 0.000000 9 C 2.676615 2.776552 3.479518 0.000000 10 H 3.199183 2.921145 4.042726 1.075854 0.000000 11 C 3.146588 3.447937 4.036483 1.389277 2.121308 12 H 4.036434 4.164932 5.000053 2.130143 2.437500 13 H 3.448141 4.023044 4.165104 2.127139 3.056275 14 C 2.020275 2.391888 2.457053 1.389358 2.121308 15 H 2.392187 3.106346 2.545551 2.127530 3.056544 16 H 2.456912 2.545034 2.631626 2.130138 2.437333 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074219 1.801509 0.000000 14 C 2.412368 3.378478 2.705388 0.000000 15 H 2.705784 3.756881 2.556091 1.074236 0.000000 16 H 3.378416 4.251475 3.756453 1.076006 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412376 -0.000463 0.277602 2 1 0 -1.804246 -0.000717 1.279550 3 6 0 -0.977413 1.205911 -0.256659 4 1 0 -1.301576 2.125326 0.198718 5 1 0 -0.823429 1.277900 -1.317330 6 6 0 -0.976512 -1.206538 -0.256849 7 1 0 -0.821881 -1.278622 -1.317460 8 1 0 -1.300086 -2.126160 0.198530 9 6 0 1.412401 0.000494 -0.277707 10 1 0 1.804049 0.000502 -1.279742 11 6 0 0.976536 1.206527 0.256707 12 1 0 1.299952 2.126199 -0.198676 13 1 0 0.822755 1.278201 1.317443 14 6 0 0.977350 -1.205841 0.256896 15 1 0 0.823129 -1.277890 1.317559 16 1 0 1.301412 -2.125276 -0.198531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904897 4.0342625 2.4718111 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 231.7629114600 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) = -231.619322405 A.U. after 13 cycles Convg = 0.8611D-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 0.000079799 0.000015650 0.000004725 2 1 0.000003546 0.000002101 0.000002422 3 6 -0.000013268 0.000002294 -0.000002224 4 1 0.000004031 -0.000007420 -0.000002665 5 1 -0.000010590 -0.000008450 0.000030990 6 6 -0.000028136 -0.000007936 -0.000039976 7 1 -0.000025122 0.000039252 -0.000013714 8 1 0.000000115 -0.000002867 0.000004313 9 6 0.000068740 -0.000001739 -0.000046023 10 1 0.000000304 -0.000002301 -0.000005390 11 6 0.000002501 -0.000034901 0.000033356 12 1 -0.000001495 0.000000388 -0.000008047 13 1 -0.000016017 0.000028808 -0.000023030 14 6 -0.000041670 -0.000009890 0.000078691 15 1 -0.000023753 -0.000009381 0.000000637 16 1 0.000001017 -0.000003608 -0.000014063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079799 RMS 0.000026100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044759 RMS 0.000007148 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02635 0.00105 0.00559 0.00689 0.00759 Eigenvalues --- 0.00800 0.00978 0.01001 0.01157 0.01197 Eigenvalues --- 0.01212 0.01231 0.01262 0.01381 0.01518 Eigenvalues --- 0.01606 0.01619 0.01925 0.02132 0.02611 Eigenvalues --- 0.03095 0.03403 0.03504 0.04594 0.05550 Eigenvalues --- 0.05902 0.06095 0.06893 0.18063 0.22689 Eigenvalues --- 0.23173 0.26249 0.26359 0.27197 0.28324 Eigenvalues --- 0.28737 0.31363 0.31457 0.31853 0.33320 Eigenvalues --- 0.39028 0.39079 Eigenvectors required to have negative eigenvalues: R21 R12 R13 R26 R23 1 0.30743 -0.30472 -0.19167 0.18792 0.16803 R17 R15 R14 D109 R25 1 -0.16262 -0.15938 -0.14700 -0.13459 0.13321 RFO step: Lambda0=5.562986450D-09 Lambda=-2.39475646D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030905 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00002 0.00000 0.00020 0.00020 2.62547 R3 2.62545 -0.00003 0.00000 -0.00020 -0.00020 2.62525 R4 5.44022 0.00000 0.00000 0.00018 0.00018 5.44040 R5 5.05803 0.00001 0.00000 0.00076 0.00076 5.05879 R6 5.24788 0.00001 0.00000 0.00049 0.00049 5.24837 R7 5.05803 -0.00001 0.00000 -0.00012 -0.00012 5.05791 R8 5.24746 -0.00001 0.00000 -0.00070 -0.00070 5.24675 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.02995 0.00002 0.00000 0.00011 0.00011 2.03006 R11 5.05822 0.00000 0.00000 0.00024 0.00024 5.05845 R12 3.81774 0.00000 0.00000 0.00026 0.00026 3.81801 R13 4.64299 0.00000 0.00000 0.00040 0.00040 4.64339 R14 4.52100 -0.00001 0.00000 -0.00090 -0.00090 4.52009 R15 4.64325 0.00000 0.00000 -0.00010 -0.00010 4.64315 R16 5.24770 0.00000 0.00000 0.00054 0.00054 5.24824 R17 4.52058 0.00000 0.00000 -0.00015 -0.00015 4.52043 R18 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R19 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R20 5.05807 -0.00001 0.00000 -0.00026 -0.00026 5.05781 R21 3.81777 0.00001 0.00000 0.00007 0.00007 3.81783 R22 4.52058 0.00000 0.00000 0.00025 0.00025 4.52083 R23 4.64289 0.00001 0.00000 0.00011 0.00011 4.64300 R24 5.24692 -0.00001 0.00000 -0.00003 -0.00003 5.24690 R25 4.52001 0.00001 0.00000 0.00117 0.00117 4.52118 R26 4.64316 0.00001 0.00000 -0.00022 -0.00022 4.64294 R27 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R28 2.62535 0.00000 0.00000 0.00003 0.00003 2.62538 R29 2.62551 -0.00004 0.00000 -0.00030 -0.00030 2.62520 R30 2.03334 0.00000 0.00000 0.00001 0.00001 2.03334 R31 2.02998 0.00002 0.00000 0.00004 0.00005 2.03002 R32 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02999 R33 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 A1 2.06281 0.00000 0.00000 0.00001 0.00001 2.06282 A2 2.06272 0.00000 0.00000 0.00012 0.00012 2.06284 A3 2.13772 0.00000 0.00000 -0.00005 -0.00005 2.13767 A4 1.90972 0.00000 0.00000 0.00016 0.00016 1.90987 A5 1.51532 0.00000 0.00000 0.00017 0.00017 1.51549 A6 1.90954 0.00000 0.00000 -0.00013 -0.00013 1.90941 A7 1.51511 0.00000 0.00000 -0.00016 -0.00016 1.51495 A8 2.10328 0.00000 0.00000 -0.00016 -0.00016 2.10311 A9 1.67956 -0.00001 0.00000 -0.00005 -0.00005 1.67951 A10 1.86653 -0.00001 0.00000 -0.00025 -0.00025 1.86629 A11 1.67947 0.00000 0.00000 -0.00017 -0.00017 1.67929 A12 1.86632 0.00000 0.00000 0.00023 0.00023 1.86655 A13 0.77035 0.00000 0.00000 0.00010 0.00010 0.77045 A14 0.77053 -0.00001 0.00000 -0.00012 -0.00012 0.77041 A15 0.93497 -0.00001 0.00000 -0.00005 -0.00005 0.93491 A16 1.03775 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A17 1.03754 0.00000 0.00000 0.00022 0.00022 1.03776 A18 0.95652 0.00000 0.00000 0.00014 0.00014 0.95665 A19 2.07707 0.00000 0.00000 -0.00011 -0.00011 2.07697 A20 2.07465 0.00001 0.00000 0.00022 0.00022 2.07487 A21 2.22231 0.00000 0.00000 0.00014 0.00014 2.22246 A22 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A23 2.28777 0.00000 0.00000 -0.00024 -0.00024 2.28753 A24 1.51998 0.00000 0.00000 0.00015 0.00015 1.52012 A25 1.49313 -0.00001 0.00000 -0.00068 -0.00068 1.49245 A26 1.43572 -0.00001 0.00000 -0.00055 -0.00055 1.43517 A27 2.14097 0.00000 0.00000 -0.00020 -0.00020 2.14078 A28 0.85172 0.00000 0.00000 -0.00009 -0.00009 0.85162 A29 0.85923 0.00001 0.00000 0.00021 0.00021 0.85943 A30 0.76079 0.00000 0.00000 0.00002 0.00002 0.76081 A31 2.07512 -0.00001 0.00000 -0.00071 -0.00071 2.07440 A32 2.07692 0.00000 0.00000 0.00033 0.00033 2.07724 A33 2.22226 0.00000 0.00000 -0.00003 -0.00003 2.22224 A34 1.98644 0.00001 0.00000 0.00013 0.00013 1.98657 A35 2.14064 0.00000 0.00000 0.00072 0.00072 2.14136 A36 1.43527 0.00001 0.00000 0.00110 0.00110 1.43636 A37 2.28778 -0.00001 0.00000 -0.00018 -0.00018 2.28760 A38 1.49292 0.00000 0.00000 0.00030 0.00030 1.49322 A39 1.51995 0.00000 0.00000 -0.00053 -0.00053 1.51942 A40 0.85945 -0.00001 0.00000 -0.00016 -0.00016 0.85928 A41 0.85174 -0.00001 0.00000 0.00003 0.00003 0.85176 A42 0.76082 0.00000 0.00000 -0.00002 -0.00002 0.76081 A43 0.77038 0.00001 0.00000 0.00005 0.00005 0.77043 A44 0.77058 -0.00001 0.00000 -0.00022 -0.00022 0.77036 A45 2.13750 0.00000 0.00000 0.00023 0.00023 2.13773 A46 0.93498 0.00000 0.00000 -0.00004 -0.00004 0.93493 A47 1.03788 -0.00001 0.00000 -0.00035 -0.00035 1.03754 A48 1.90958 0.00000 0.00000 0.00033 0.00033 1.90991 A49 1.67943 0.00000 0.00000 -0.00007 -0.00007 1.67936 A50 1.03766 0.00000 0.00000 0.00002 0.00002 1.03768 A51 0.95676 -0.00001 0.00000 -0.00031 -0.00031 0.95646 A52 1.51518 0.00000 0.00000 0.00034 0.00034 1.51551 A53 1.86643 0.00001 0.00000 0.00008 0.00008 1.86651 A54 1.90940 0.00000 0.00000 0.00004 0.00004 1.90944 A55 1.67947 0.00000 0.00000 0.00018 0.00018 1.67966 A56 1.51493 0.00000 0.00000 0.00006 0.00006 1.51499 A57 1.86660 -0.00001 0.00000 -0.00028 -0.00028 1.86632 A58 2.06290 0.00000 0.00000 -0.00014 -0.00014 2.06276 A59 2.06278 0.00000 0.00000 0.00001 0.00001 2.06279 A60 2.10306 0.00000 0.00000 0.00021 0.00021 2.10328 A61 0.85171 0.00000 0.00000 -0.00007 -0.00007 0.85165 A62 0.85930 0.00001 0.00000 0.00004 0.00004 0.85934 A63 2.28763 0.00000 0.00000 0.00001 0.00001 2.28764 A64 0.76077 0.00000 0.00000 0.00004 0.00004 0.76081 A65 2.22234 0.00000 0.00000 0.00001 0.00001 2.22235 A66 1.51985 0.00000 0.00000 0.00038 0.00038 1.52024 A67 1.43602 -0.00001 0.00000 -0.00105 -0.00105 1.43496 A68 1.49290 0.00000 0.00000 -0.00028 -0.00028 1.49262 A69 2.14126 -0.00001 0.00000 -0.00071 -0.00071 2.14055 A70 2.07702 0.00000 0.00000 -0.00015 -0.00015 2.07687 A71 2.07451 0.00001 0.00000 0.00059 0.00059 2.07510 A72 1.98658 -0.00001 0.00000 -0.00011 -0.00011 1.98647 A73 0.85951 -0.00001 0.00000 -0.00031 -0.00031 0.85921 A74 0.85172 -0.00001 0.00000 0.00007 0.00007 0.85179 A75 2.28760 -0.00001 0.00000 0.00003 0.00003 2.28763 A76 0.76083 0.00000 0.00000 -0.00005 -0.00005 0.76078 A77 2.14106 -0.00001 0.00000 0.00005 0.00005 2.14111 A78 1.49267 0.00001 0.00000 0.00061 0.00061 1.49329 A79 2.22222 0.00000 0.00000 -0.00001 -0.00001 2.22221 A80 1.43565 0.00000 0.00000 0.00051 0.00051 1.43616 A81 1.51982 0.00000 0.00000 -0.00037 -0.00037 1.51945 A82 2.07500 -0.00001 0.00000 -0.00041 -0.00041 2.07459 A83 2.07688 0.00000 0.00000 0.00026 0.00026 2.07715 A84 1.98650 0.00000 0.00000 0.00009 0.00009 1.98659 D1 -0.31559 0.00000 0.00000 0.00030 0.00030 -0.31529 D2 -2.87078 -0.00001 0.00000 0.00005 0.00005 -2.87074 D3 1.61256 0.00000 0.00000 0.00054 0.00054 1.61310 D4 -3.10272 0.00000 0.00000 0.00038 0.00038 -3.10233 D5 0.62528 0.00000 0.00000 0.00013 0.00013 0.62540 D6 -1.17456 0.00000 0.00000 0.00062 0.00062 -1.17394 D7 -2.33953 0.00000 0.00000 0.00049 0.00049 -2.33904 D8 1.38847 -0.00001 0.00000 0.00023 0.00023 1.38869 D9 -0.41137 0.00000 0.00000 0.00072 0.00072 -0.41065 D10 -1.98382 0.00000 0.00000 0.00063 0.00063 -1.98320 D11 1.74417 0.00000 0.00000 0.00037 0.00037 1.74454 D12 -0.05567 0.00000 0.00000 0.00086 0.00086 -0.05480 D13 2.87127 -0.00001 0.00000 -0.00025 -0.00025 2.87102 D14 0.31556 0.00000 0.00000 0.00018 0.00018 0.31574 D15 -1.61235 0.00000 0.00000 0.00068 0.00068 -1.61167 D16 -0.62477 -0.00001 0.00000 -0.00035 -0.00035 -0.62512 D17 3.10270 0.00000 0.00000 0.00008 0.00008 3.10279 D18 1.17479 -0.00001 0.00000 0.00058 0.00058 1.17537 D19 -1.38786 -0.00001 0.00000 -0.00013 -0.00013 -1.38799 D20 2.33961 0.00000 0.00000 0.00031 0.00031 2.33992 D21 0.41170 0.00000 0.00000 0.00080 0.00080 0.41251 D22 -1.74358 -0.00001 0.00000 0.00013 0.00013 -1.74345 D23 1.98389 0.00000 0.00000 0.00056 0.00056 1.98446 D24 0.05598 0.00000 0.00000 0.00106 0.00106 0.05705 D25 -2.41967 0.00000 0.00000 0.00008 0.00008 -2.41959 D26 2.41933 0.00001 0.00000 0.00045 0.00045 2.41978 D27 3.14132 0.00000 0.00000 -0.00038 -0.00038 3.14094 D28 -1.69767 0.00001 0.00000 0.00087 0.00087 -1.69680 D29 3.14133 0.00002 0.00000 0.00124 0.00124 -3.14062 D30 -2.41986 0.00000 0.00000 0.00040 0.00040 -2.41946 D31 -3.14151 0.00001 0.00000 0.00062 0.00062 -3.14089 D32 1.69749 0.00002 0.00000 0.00099 0.00099 1.69848 D33 2.41948 0.00001 0.00000 0.00015 0.00015 2.41964 D34 -1.43418 0.00000 0.00000 0.00023 0.00023 -1.43395 D35 -2.46249 0.00000 0.00000 0.00015 0.00015 -2.46234 D36 -1.98384 0.00000 0.00000 -0.00082 -0.00082 -1.98466 D37 2.70511 0.00000 0.00000 0.00012 0.00012 2.70523 D38 1.67679 0.00000 0.00000 0.00005 0.00005 1.67684 D39 2.15544 0.00000 0.00000 -0.00092 -0.00092 2.15452 D40 3.09953 -0.00001 0.00000 0.00051 0.00051 3.10004 D41 2.07122 0.00000 0.00000 0.00043 0.00043 2.07165 D42 2.54986 0.00000 0.00000 -0.00054 -0.00054 2.54933 D43 -2.72481 0.00000 0.00000 0.00062 0.00062 -2.72419 D44 2.53006 0.00000 0.00000 0.00054 0.00054 2.53060 D45 3.00871 0.00000 0.00000 -0.00043 -0.00043 3.00828 D46 2.46240 0.00000 0.00000 0.00042 0.00042 2.46282 D47 1.43411 0.00000 0.00000 0.00037 0.00037 1.43448 D48 1.98375 -0.00001 0.00000 -0.00073 -0.00073 1.98303 D49 -1.67680 0.00000 0.00000 0.00036 0.00036 -1.67644 D50 -2.70509 0.00000 0.00000 0.00031 0.00031 -2.70478 D51 -2.15545 -0.00001 0.00000 -0.00078 -0.00078 -2.15623 D52 -2.07096 0.00000 0.00000 0.00069 0.00069 -2.07026 D53 -3.09925 -0.00001 0.00000 0.00064 0.00064 -3.09860 D54 -2.54961 -0.00001 0.00000 -0.00045 -0.00045 -2.55006 D55 -2.52987 0.00000 0.00000 0.00085 0.00085 -2.52902 D56 2.72503 -0.00001 0.00000 0.00080 0.00080 2.72582 D57 -3.00852 -0.00001 0.00000 -0.00029 -0.00029 -3.00882 D58 2.54982 0.00000 0.00000 -0.00027 -0.00027 2.54956 D59 3.00865 0.00000 0.00000 -0.00011 -0.00011 3.00855 D60 -1.98397 0.00000 0.00000 -0.00045 -0.00045 -1.98442 D61 2.15531 0.00000 0.00000 -0.00054 -0.00054 2.15477 D62 3.09945 0.00000 0.00000 0.00068 0.00068 3.10013 D63 -2.72490 0.00000 0.00000 0.00084 0.00084 -2.72406 D64 -1.43434 0.00000 0.00000 0.00050 0.00050 -1.43384 D65 2.70494 0.00000 0.00000 0.00041 0.00041 2.70535 D66 2.07107 0.00000 0.00000 0.00072 0.00072 2.07179 D67 2.52990 0.00000 0.00000 0.00088 0.00088 2.53078 D68 -2.46272 0.00000 0.00000 0.00054 0.00054 -2.46218 D69 1.67656 0.00000 0.00000 0.00045 0.00045 1.67701 D70 -2.02935 0.00001 0.00000 0.00081 0.00081 -2.02855 D71 -0.90282 -0.00001 0.00000 -0.00066 -0.00066 -0.90349 D72 -2.54960 -0.00001 0.00000 -0.00065 -0.00065 -2.55026 D73 -3.00846 -0.00001 0.00000 -0.00062 -0.00062 -3.00908 D74 1.98383 -0.00001 0.00000 -0.00103 -0.00103 1.98280 D75 -2.15537 -0.00001 0.00000 -0.00108 -0.00108 -2.15645 D76 -2.07089 0.00000 0.00000 0.00054 0.00054 -2.07035 D77 -2.52974 0.00000 0.00000 0.00057 0.00057 -2.52917 D78 2.46255 0.00000 0.00000 0.00016 0.00016 2.46271 D79 -1.67665 0.00000 0.00000 0.00011 0.00011 -1.67654 D80 -3.09919 -0.00001 0.00000 0.00049 0.00049 -3.09870 D81 2.72513 -0.00001 0.00000 0.00052 0.00052 2.72566 D82 1.43424 0.00000 0.00000 0.00011 0.00011 1.43435 D83 -2.70495 -0.00001 0.00000 0.00006 0.00006 -2.70489 D84 2.02926 0.00001 0.00000 0.00079 0.00079 2.03004 D85 0.90299 -0.00001 0.00000 -0.00092 -0.00092 0.90207 D86 -0.41154 0.00000 0.00000 0.00088 0.00088 -0.41065 D87 -2.33948 0.00000 0.00000 0.00045 0.00045 -2.33903 D88 1.38863 -0.00001 0.00000 -0.00011 -0.00011 1.38852 D89 -0.05588 0.00000 0.00000 0.00113 0.00113 -0.05475 D90 -1.98382 0.00000 0.00000 0.00070 0.00070 -1.98312 D91 1.74428 -0.00001 0.00000 0.00014 0.00014 1.74442 D92 1.61221 0.00000 0.00000 0.00100 0.00100 1.61321 D93 -0.31573 0.00000 0.00000 0.00057 0.00057 -0.31517 D94 -2.87082 -0.00001 0.00000 0.00001 0.00001 -2.87081 D95 -1.17475 0.00000 0.00000 0.00074 0.00074 -1.17401 D96 -3.10269 0.00000 0.00000 0.00030 0.00030 -3.10239 D97 0.62541 -0.00001 0.00000 -0.00026 -0.00026 0.62516 D98 0.41186 -0.00001 0.00000 0.00067 0.00067 0.41253 D99 -1.38812 -0.00001 0.00000 0.00030 0.00030 -1.38783 D100 2.33950 0.00000 0.00000 0.00037 0.00037 2.33987 D101 0.05622 -0.00001 0.00000 0.00077 0.00077 0.05699 D102 -1.74377 -0.00001 0.00000 0.00040 0.00040 -1.74337 D103 1.98385 0.00000 0.00000 0.00047 0.00047 1.98432 D104 -1.61202 -0.00001 0.00000 0.00031 0.00031 -1.61171 D105 2.87117 0.00000 0.00000 -0.00006 -0.00006 2.87112 D106 0.31561 0.00000 0.00000 0.00002 0.00002 0.31562 D107 1.17495 -0.00001 0.00000 0.00055 0.00055 1.17550 D108 -0.62503 0.00000 0.00000 0.00018 0.00018 -0.62486 D109 3.10259 0.00000 0.00000 0.00025 0.00025 3.10284 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001612 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.169640D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6766 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.457 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4569 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7766 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3919 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3894 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1903 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1852 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4825 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4187 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8214 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4085 -DE/DX = 0.0 ! ! A7 A(2,1,15) 86.8093 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5088 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2317 -DE/DX = 0.0 ! ! A10 A(3,1,15) 106.9445 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2263 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9325 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1379 -DE/DX = 0.0 ! ! A14 A(9,1,15) 44.1481 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5697 -DE/DX = 0.0 ! ! A16 A(11,1,15) 59.4589 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4465 -DE/DX = 0.0 ! ! A18 A(13,1,15) 54.8044 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.0074 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8687 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3293 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8162 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0798 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0883 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5501 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2606 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6687 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.7997 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2301 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5901 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.8953 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.9987 -DE/DX = 0.0 ! ! A33 A(1,6,16) 127.3264 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8147 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6498 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2348 -DE/DX = 0.0 ! ! A37 A(8,6,9) 131.0799 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.538 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0865 -DE/DX = 0.0 ! ! A40 A(9,6,15) 49.2426 -DE/DX = 0.0 ! ! A41 A(9,6,16) 48.8009 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5919 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1394 -DE/DX = 0.0 ! ! A44 A(1,9,7) 44.1513 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4699 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5703 -DE/DX = 0.0 ! ! A47 A(3,9,7) 59.4664 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4108 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2241 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4536 -DE/DX = 0.0 ! ! A51 A(5,9,7) 54.8185 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8131 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9385 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4003 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2268 -DE/DX = 0.0 ! ! A56 A(7,9,10) 86.7989 -DE/DX = 0.0 ! ! A57 A(7,9,11) 106.9484 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1955 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1888 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.4967 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.7996 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.234 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0714 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5886 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3309 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0812 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2776 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5371 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6854 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0046 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8604 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8228 -DE/DX = 0.0 ! ! A73 A(1,14,7) 49.2464 -DE/DX = 0.0 ! ! A74 A(1,14,8) 48.7998 -DE/DX = 0.0 ! ! A75 A(1,14,16) 131.0698 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5922 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.674 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5239 -DE/DX = 0.0 ! ! A79 A(8,14,9) 127.3239 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2566 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0791 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.8888 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.9965 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8182 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0821 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4838 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 92.3931 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7725 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8258 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) -67.2974 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -134.045 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 79.5533 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) -23.5698 -DE/DX = 0.0 ! ! D10 D(15,1,3,4) -113.6647 -DE/DX = 0.0 ! ! D11 D(15,1,3,5) 99.9335 -DE/DX = 0.0 ! ! D12 D(15,1,3,12) -3.1896 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 164.5117 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 18.0802 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -92.3808 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -35.7969 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.7717 -DE/DX = 0.0 ! ! D18 D(3,1,6,16) 67.3106 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -79.5187 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 134.0499 -DE/DX = 0.0 ! ! D21 D(11,1,6,16) 23.5888 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -99.8999 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 113.6687 -DE/DX = 0.0 ! ! D24 D(13,1,6,16) 3.2077 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) -138.637 -DE/DX = 0.0 ! ! D26 D(2,1,9,7) 138.6173 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9844 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) -97.2693 -DE/DX = 0.0 ! ! D29 D(13,1,9,7) -180.015 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) -138.6478 -DE/DX = 0.0 ! ! D31 D(15,1,9,5) -179.9953 -DE/DX = 0.0 ! ! D32 D(15,1,9,7) 97.2591 -DE/DX = 0.0 ! ! D33 D(15,1,9,10) 138.6262 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -82.1723 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) -141.0903 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6658 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 154.9912 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0732 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) 123.4977 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) 177.5899 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) 118.6719 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) 146.0964 -DE/DX = 0.0 ! ! D43 D(15,1,11,4) -156.12 -DE/DX = 0.0 ! ! D44 D(15,1,11,5) 144.962 -DE/DX = 0.0 ! ! D45 D(15,1,11,12) 172.3865 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) 141.0854 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) 82.1687 -DE/DX = 0.0 ! ! D48 D(2,1,14,16) 113.6605 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) -96.0734 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) -154.9901 -DE/DX = 0.0 ! ! D51 D(3,1,14,16) -123.4982 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) -118.657 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) -177.5737 -DE/DX = 0.0 ! ! D54 D(11,1,14,16) -146.0819 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -144.9508 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 156.1325 -DE/DX = 0.0 ! ! D57 D(13,1,14,16) -172.3756 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) 146.094 -DE/DX = 0.0 ! ! D59 D(4,3,9,7) 172.3831 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) -113.6729 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) 123.4904 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) 177.5855 -DE/DX = 0.0 ! ! D63 D(12,3,9,7) -156.1255 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -82.1815 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) 154.9818 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) 118.6636 -DE/DX = 0.0 ! ! D67 D(13,3,9,7) 144.9526 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) -141.1034 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) 96.0599 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) -116.2735 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) -51.728 -DE/DX = 0.0 ! ! D72 D(8,6,9,3) -146.0816 -DE/DX = 0.0 ! ! D73 D(8,6,9,5) -172.3722 -DE/DX = 0.0 ! ! D74 D(8,6,9,10) 113.6649 -DE/DX = 0.0 ! ! D75 D(8,6,9,11) -123.4934 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) -118.653 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -144.9436 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) 141.0935 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) -96.0648 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) -177.5706 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 156.1387 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) 82.1759 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) -154.9824 -DE/DX = 0.0 ! ! D84 D(14,6,15,1) 116.2678 -DE/DX = 0.0 ! ! D85 D(6,7,9,14) 51.7376 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) -23.5792 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -134.0421 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 79.5624 -DE/DX = 0.0 ! ! D89 D(7,9,11,4) -3.2016 -DE/DX = 0.0 ! ! D90 D(7,9,11,12) -113.6645 -DE/DX = 0.0 ! ! D91 D(7,9,11,13) 99.94 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) 92.3727 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -18.0902 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) -164.4857 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) -67.3081 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -177.7709 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 35.8335 -DE/DX = 0.0 ! ! D98 D(3,9,14,8) 23.5981 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -79.5336 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 134.0433 -DE/DX = 0.0 ! ! D101 D(5,9,14,8) 3.2211 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -99.9106 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 113.6663 -DE/DX = 0.0 ! ! D104 D(10,9,14,8) -92.3622 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 164.5061 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) 18.0831 -DE/DX = 0.0 ! ! D107 D(11,9,14,8) 67.3199 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -35.8118 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 177.7651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551171 3.403668 -0.950486 2 1 0 0.612316 3.487417 -2.021331 3 6 0 -0.708453 3.339415 -0.368091 4 1 0 -1.563036 3.663284 -0.936044 5 1 0 -0.800474 3.508714 0.688691 6 6 0 1.670156 2.950796 -0.262729 7 1 0 1.720089 3.096305 0.800444 8 1 0 2.628831 2.978467 -0.750534 9 6 0 0.082360 0.894008 0.379761 10 1 0 0.021495 0.810454 1.450638 11 6 0 -1.036584 1.346886 -0.307958 12 1 0 -1.995281 1.319374 0.179803 13 1 0 -1.086254 1.200472 -1.370993 14 6 0 1.341959 0.958253 -0.202988 15 1 0 1.434078 0.789171 -1.259827 16 1 0 2.196578 0.634490 0.364985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389232 2.121212 0.000000 4 H 2.130136 2.437402 1.075999 0.000000 5 H 2.127176 3.056247 1.074205 1.801432 0.000000 6 C 1.389327 2.121242 2.412448 3.378538 2.705639 7 H 2.127581 3.056558 2.705992 3.757096 2.556523 8 H 2.130129 2.437271 3.378463 4.251486 3.756681 9 C 2.878843 3.573775 2.676692 3.479592 2.776962 10 H 3.573613 4.423773 3.199413 4.042973 2.921781 11 C 2.676595 3.199436 2.020262 2.457101 2.392187 12 H 3.479404 4.042891 2.456966 2.631704 2.545534 13 H 2.777060 2.922019 2.392410 2.545966 3.106758 14 C 2.676594 3.199284 3.146647 4.036528 3.448182 15 H 2.776835 2.921594 3.448098 4.165100 4.023165 16 H 3.479393 4.042720 4.036487 5.000097 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076000 1.801451 0.000000 9 C 2.676615 2.776552 3.479518 0.000000 10 H 3.199183 2.921145 4.042726 1.075854 0.000000 11 C 3.146588 3.447937 4.036483 1.389277 2.121308 12 H 4.036434 4.164932 5.000053 2.130143 2.437500 13 H 3.448141 4.023044 4.165104 2.127139 3.056275 14 C 2.020275 2.391888 2.457053 1.389358 2.121308 15 H 2.392187 3.106346 2.545551 2.127530 3.056544 16 H 2.456912 2.545034 2.631626 2.130138 2.437333 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074219 1.801509 0.000000 14 C 2.412368 3.378478 2.705388 0.000000 15 H 2.705784 3.756881 2.556091 1.074236 0.000000 16 H 3.378416 4.251475 3.756453 1.076006 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412376 -0.000463 0.277602 2 1 0 -1.804246 -0.000717 1.279550 3 6 0 -0.977413 1.205911 -0.256659 4 1 0 -1.301576 2.125326 0.198718 5 1 0 -0.823429 1.277900 -1.317330 6 6 0 -0.976512 -1.206538 -0.256849 7 1 0 -0.821881 -1.278622 -1.317460 8 1 0 -1.300086 -2.126160 0.198530 9 6 0 1.412401 0.000494 -0.277707 10 1 0 1.804049 0.000502 -1.279742 11 6 0 0.976536 1.206527 0.256707 12 1 0 1.299952 2.126199 -0.198676 13 1 0 0.822755 1.278201 1.317443 14 6 0 0.977350 -1.205841 0.256896 15 1 0 0.823129 -1.277890 1.317559 16 1 0 1.301412 -2.125276 -0.198531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904897 4.0342625 2.4718111 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20683 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34111 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88000 0.88844 0.89372 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40632 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48848 1.61266 1.62740 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95851 2.00069 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303763 0.407696 0.438413 -0.044480 -0.049742 0.438488 2 H 0.407696 0.468736 -0.042383 -0.002380 0.002275 -0.042384 3 C 0.438413 -0.042383 5.373197 0.387644 0.397091 -0.112820 4 H -0.044480 -0.002380 0.387644 0.471754 -0.024080 0.003385 5 H -0.049742 0.002275 0.397091 -0.024080 0.474401 0.000552 6 C 0.438488 -0.042384 -0.112820 0.003385 0.000552 5.373209 7 H -0.049679 0.002272 0.000559 -0.000042 0.001853 0.397076 8 H -0.044492 -0.002378 0.003385 -0.000062 -0.000042 0.387635 9 C -0.052704 0.000010 -0.055833 0.001084 -0.006388 -0.055845 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000216 11 C -0.055839 0.000218 0.093317 -0.010546 -0.021009 -0.018448 12 H 0.001084 -0.000016 -0.010559 -0.000293 -0.000563 0.000187 13 H -0.006386 0.000397 -0.020997 -0.000563 0.000959 0.000460 14 C -0.055837 0.000216 -0.018446 0.000187 0.000460 0.093298 15 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021011 16 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010559 7 8 9 10 11 12 1 C -0.049679 -0.044492 -0.052704 0.000010 -0.055839 0.001084 2 H 0.002272 -0.002378 0.000010 0.000004 0.000218 -0.000016 3 C 0.000559 0.003385 -0.055833 0.000218 0.093317 -0.010559 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010546 -0.000293 5 H 0.001853 -0.000042 -0.006388 0.000398 -0.021009 -0.000563 6 C 0.397076 0.387635 -0.055845 0.000216 -0.018448 0.000187 7 H 0.474365 -0.024081 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024081 0.471773 0.001085 -0.000016 0.000187 0.000000 9 C -0.006393 0.001085 5.303820 0.407695 0.438416 -0.044479 10 H 0.000398 -0.000016 0.407695 0.468736 -0.042375 -0.002378 11 C 0.000461 0.000187 0.438416 -0.042375 5.373225 0.387639 12 H -0.000011 0.000000 -0.044479 -0.002378 0.387639 0.471757 13 H -0.000005 -0.000011 -0.049750 0.002275 0.397088 -0.024071 14 C -0.021029 -0.010547 0.438487 -0.042379 -0.112865 0.003386 15 H 0.000960 -0.000563 -0.049685 0.002273 0.000556 -0.000042 16 H -0.000564 -0.000292 -0.044492 -0.002378 0.003387 -0.000062 13 14 15 16 1 C -0.006386 -0.055837 -0.006389 0.001085 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020997 -0.018446 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093298 -0.021011 -0.010559 7 H -0.000005 -0.021029 0.000960 -0.000564 8 H -0.000011 -0.010547 -0.000563 -0.000292 9 C -0.049750 0.438487 -0.049685 -0.044492 10 H 0.002275 -0.042379 0.002273 -0.002378 11 C 0.397088 -0.112865 0.000556 0.003387 12 H -0.024071 0.003386 -0.000042 -0.000062 13 H 0.474401 0.000551 0.001855 -0.000042 14 C 0.000551 5.373234 0.397073 0.387630 15 H 0.001855 0.397073 0.474356 -0.024076 16 H -0.000042 0.387630 -0.024076 0.471786 Mulliken atomic charges: 1 1 C -0.224991 2 H 0.207334 3 C -0.433434 4 H 0.218419 5 H 0.223849 6 C -0.433441 7 H 0.223859 8 H 0.218420 9 C -0.225030 10 H 0.207320 11 C -0.433412 12 H 0.218421 13 H 0.223838 14 C -0.433420 15 H 0.223850 16 H 0.218418 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017657 3 C 0.008834 6 C 0.008837 9 C -0.017710 11 C 0.008847 14 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6419 ZZ= -36.8761 XY= -0.0032 XZ= -2.0253 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3228 ZZ= 2.0886 XY= -0.0032 XZ= -2.0253 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 0.0003 ZZZ= 0.0004 XYY= -0.0011 XXY= 0.0019 XXZ= 0.0021 XZZ= 0.0017 YZZ= -0.0012 YYZ= -0.0012 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5987 YYYY= -308.2391 ZZZZ= -86.4968 XXXY= -0.0214 XXXZ= -13.2336 YYYX= -0.0065 YYYZ= -0.0046 ZZZX= -2.6538 ZZZY= -0.0012 XXYY= -111.4763 XXZZ= -73.4556 YYZZ= -68.8250 XXYZ= -0.0022 YYXZ= -4.0252 ZZXY= -0.0012 N-N= 2.317629114600D+02 E-N=-1.001866600225D+03 KE= 2.312267010027D+02 1|1|UNPC-CHWS-278|FTS|RHF|3-21G|C6H10|BW08|18-Mar-2011|0||# opt=(calcf c,ts,noeigen) freq hf/3-21g geom=connectivity||guess_TS||0,1|C,0.55117 06663,3.4036682984,-0.9504862299|H,0.6123158185,3.4874169725,-2.021331 0206|C,-0.7084533158,3.3394151732,-0.3680905243|H,-1.5630357346,3.6632 842484,-0.9360443764|H,-0.8004735797,3.5087139406,0.6886906135|C,1.670 1558164,2.9507960098,-0.2627293294|H,1.7200894259,3.0963051326,0.80044 38232|H,2.6288305629,2.9784671009,-0.7505336261|C,0.0823596587,0.89400 84816,0.3797614316|H,0.0214947889,0.8104540548,1.4506375839|C,-1.03658 38748,1.3468855447,-0.3079584927|H,-1.9952812393,1.3193737637,0.179802 956|H,-1.0862543722,1.2004720434,-1.3709927102|C,1.3419590675,0.958252 7182,-0.2029883109|H,1.4340779719,0.7891707652,-1.2598267635|H,2.19657 78395,0.6344900419,0.3649851957||Version=IA32W-G09RevB.01|State=1-A|HF =-231.6193224|RMSD=8.611e-009|RMSF=2.610e-005|Dipole=0.0001328,0.00004 37,-0.0000463|Quadrupole=2.2874988,-4.2122754,1.9247766,-1.1025407,0.0 633803,0.2404018|PG=C01 [X(C6H10)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 15:52:22 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; -------- guess_TS -------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\bw08\Desktop\guess-TS.chk Charge = 0 Multiplicity = 1 C,0,0.5511706663,3.4036682984,-0.9504862299 H,0,0.6123158185,3.4874169725,-2.0213310206 C,0,-0.7084533158,3.3394151732,-0.3680905243 H,0,-1.5630357346,3.6632842484,-0.9360443764 H,0,-0.8004735797,3.5087139406,0.6886906135 C,0,1.6701558164,2.9507960098,-0.2627293294 H,0,1.7200894259,3.0963051326,0.8004438232 H,0,2.6288305629,2.9784671009,-0.7505336261 C,0,0.0823596587,0.8940084816,0.3797614316 H,0,0.0214947889,0.8104540548,1.4506375839 C,0,-1.0365838748,1.3468855447,-0.3079584927 H,0,-1.9952812393,1.3193737637,0.179802956 H,0,-1.0862543722,1.2004720434,-1.3709927102 C,0,1.3419590675,0.9582527182,-0.2029883109 H,0,1.4340779719,0.7891707652,-1.2598267635 H,0,2.1965778395,0.6344900419,0.3649851957 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8788 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6766 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7771 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6766 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.7768 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0203 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.457 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.3924 calculate D2E/DX2 analytically ! ! R15 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.777 calculate D2E/DX2 analytically ! ! R17 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6766 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4569 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.7766 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3919 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1903 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1852 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.4825 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.4187 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 86.8214 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.4085 calculate D2E/DX2 analytically ! ! A7 A(2,1,15) 86.8093 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 120.5088 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 96.2317 calculate D2E/DX2 analytically ! ! A10 A(3,1,15) 106.9445 calculate D2E/DX2 analytically ! ! A11 A(6,1,11) 96.2263 calculate D2E/DX2 analytically ! ! A12 A(6,1,13) 106.9325 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 44.1379 calculate D2E/DX2 analytically ! ! A14 A(9,1,15) 44.1481 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 53.5697 calculate D2E/DX2 analytically ! ! A16 A(11,1,15) 59.4589 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 59.4465 calculate D2E/DX2 analytically ! ! A18 A(13,1,15) 54.8044 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 119.0074 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 118.8687 calculate D2E/DX2 analytically ! ! A21 A(1,3,12) 127.3293 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 113.8162 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 131.0798 calculate D2E/DX2 analytically ! ! A24 A(4,3,12) 87.0883 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 85.5501 calculate D2E/DX2 analytically ! ! A26 A(5,3,12) 82.2606 calculate D2E/DX2 analytically ! ! A27 A(5,3,13) 122.6687 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 48.7997 calculate D2E/DX2 analytically ! ! A29 A(9,3,13) 49.2301 calculate D2E/DX2 analytically ! ! A30 A(12,3,13) 43.5901 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 118.8953 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 118.9987 calculate D2E/DX2 analytically ! ! A33 A(1,6,16) 127.3264 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8147 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 122.6498 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 82.2348 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 131.0799 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 85.538 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 87.0865 calculate D2E/DX2 analytically ! ! A40 A(9,6,15) 49.2426 calculate D2E/DX2 analytically ! ! A41 A(9,6,16) 48.8009 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5919 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 44.1394 calculate D2E/DX2 analytically ! ! A44 A(1,9,7) 44.1513 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4699 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 53.5703 calculate D2E/DX2 analytically ! ! A47 A(3,9,7) 59.4664 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.4108 calculate D2E/DX2 analytically ! ! A49 A(3,9,14) 96.2241 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 59.4536 calculate D2E/DX2 analytically ! ! A51 A(5,9,7) 54.8185 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 86.8131 calculate D2E/DX2 analytically ! ! A53 A(5,9,14) 106.9385 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 109.4003 calculate D2E/DX2 analytically ! ! A55 A(6,9,11) 96.2268 calculate D2E/DX2 analytically ! ! A56 A(7,9,10) 86.7989 calculate D2E/DX2 analytically ! ! A57 A(7,9,11) 106.9484 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1955 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 118.1888 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 120.4967 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 48.7996 calculate D2E/DX2 analytically ! ! A62 A(1,11,5) 49.234 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 131.0714 calculate D2E/DX2 analytically ! ! A64 A(4,11,5) 43.5886 calculate D2E/DX2 analytically ! ! A65 A(4,11,9) 127.3309 calculate D2E/DX2 analytically ! ! A66 A(4,11,12) 87.0812 calculate D2E/DX2 analytically ! ! A67 A(4,11,13) 82.2776 calculate D2E/DX2 analytically ! ! A68 A(5,11,12) 85.5371 calculate D2E/DX2 analytically ! ! A69 A(5,11,13) 122.6854 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 119.0046 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 118.8604 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 113.8228 calculate D2E/DX2 analytically ! ! A73 A(1,14,7) 49.2464 calculate D2E/DX2 analytically ! ! A74 A(1,14,8) 48.7998 calculate D2E/DX2 analytically ! ! A75 A(1,14,16) 131.0698 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5922 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 122.674 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 85.5239 calculate D2E/DX2 analytically ! ! A79 A(8,14,9) 127.3239 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 82.2566 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 87.0791 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 118.8888 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 118.9965 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8182 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0821 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4838 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,12) 92.3931 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7725 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8258 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,12) -67.2974 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,4) -134.045 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,5) 79.5533 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) -23.5698 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,4) -113.6647 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,5) 99.9335 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,12) -3.1896 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 164.5117 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 18.0802 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -92.3808 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -35.7969 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.7717 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,16) 67.3106 calculate D2E/DX2 analytically ! ! D19 D(11,1,6,7) -79.5187 calculate D2E/DX2 analytically ! ! D20 D(11,1,6,8) 134.0499 calculate D2E/DX2 analytically ! ! D21 D(11,1,6,16) 23.5888 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,7) -99.8999 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,8) 113.6687 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,16) 3.2077 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) -138.637 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,7) 138.6173 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) 179.9844 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) -97.2693 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,7) 179.985 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) -138.6478 calculate D2E/DX2 analytically ! ! D31 D(15,1,9,5) -179.9953 calculate D2E/DX2 analytically ! ! D32 D(15,1,9,7) 97.2591 calculate D2E/DX2 analytically ! ! D33 D(15,1,9,10) 138.6262 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -82.1723 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,5) -141.0903 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -113.6658 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,4) 154.9912 calculate D2E/DX2 analytically ! ! D38 D(6,1,11,5) 96.0732 calculate D2E/DX2 analytically ! ! D39 D(6,1,11,12) 123.4977 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,4) 177.5899 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,5) 118.6719 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) 146.0964 calculate D2E/DX2 analytically ! ! D43 D(15,1,11,4) -156.12 calculate D2E/DX2 analytically ! ! D44 D(15,1,11,5) 144.962 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,12) 172.3865 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,7) 141.0854 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,8) 82.1687 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,16) 113.6605 calculate D2E/DX2 analytically ! ! D49 D(3,1,14,7) -96.0734 calculate D2E/DX2 analytically ! ! D50 D(3,1,14,8) -154.9901 calculate D2E/DX2 analytically ! ! D51 D(3,1,14,16) -123.4982 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,7) -118.657 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,8) -177.5737 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,16) -146.0819 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,7) -144.9508 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,8) 156.1325 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,16) -172.3756 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) 146.094 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,7) 172.3831 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) -113.6729 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,14) 123.4904 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,6) 177.5855 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,7) -156.1255 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -82.1815 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,14) 154.9818 calculate D2E/DX2 analytically ! ! D66 D(13,3,9,6) 118.6636 calculate D2E/DX2 analytically ! ! D67 D(13,3,9,7) 144.9526 calculate D2E/DX2 analytically ! ! D68 D(13,3,9,10) -141.1034 calculate D2E/DX2 analytically ! ! D69 D(13,3,9,14) 96.0599 calculate D2E/DX2 analytically ! ! D70 D(11,3,13,1) -116.2735 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,11) -51.728 calculate D2E/DX2 analytically ! ! D72 D(8,6,9,3) -146.0816 calculate D2E/DX2 analytically ! ! D73 D(8,6,9,5) -172.3722 calculate D2E/DX2 analytically ! ! D74 D(8,6,9,10) 113.6649 calculate D2E/DX2 analytically ! ! D75 D(8,6,9,11) -123.4934 calculate D2E/DX2 analytically ! ! D76 D(15,6,9,3) -118.653 calculate D2E/DX2 analytically ! ! D77 D(15,6,9,5) -144.9436 calculate D2E/DX2 analytically ! ! D78 D(15,6,9,10) 141.0935 calculate D2E/DX2 analytically ! ! D79 D(15,6,9,11) -96.0648 calculate D2E/DX2 analytically ! ! D80 D(16,6,9,3) -177.5706 calculate D2E/DX2 analytically ! ! D81 D(16,6,9,5) 156.1387 calculate D2E/DX2 analytically ! ! D82 D(16,6,9,10) 82.1759 calculate D2E/DX2 analytically ! ! D83 D(16,6,9,11) -154.9824 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,1) 116.2678 calculate D2E/DX2 analytically ! ! D85 D(6,7,9,14) 51.7376 calculate D2E/DX2 analytically ! ! D86 D(6,9,11,4) -23.5792 calculate D2E/DX2 analytically ! ! D87 D(6,9,11,12) -134.0421 calculate D2E/DX2 analytically ! ! D88 D(6,9,11,13) 79.5624 calculate D2E/DX2 analytically ! ! D89 D(7,9,11,4) -3.2016 calculate D2E/DX2 analytically ! ! D90 D(7,9,11,12) -113.6645 calculate D2E/DX2 analytically ! ! D91 D(7,9,11,13) 99.94 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,4) 92.3727 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -18.0902 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) -164.4857 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,4) -67.3081 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) -177.7709 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) 35.8335 calculate D2E/DX2 analytically ! ! D98 D(3,9,14,8) 23.5981 calculate D2E/DX2 analytically ! ! D99 D(3,9,14,15) -79.5336 calculate D2E/DX2 analytically ! ! D100 D(3,9,14,16) 134.0433 calculate D2E/DX2 analytically ! ! D101 D(5,9,14,8) 3.2211 calculate D2E/DX2 analytically ! ! D102 D(5,9,14,15) -99.9106 calculate D2E/DX2 analytically ! ! D103 D(5,9,14,16) 113.6663 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,8) -92.3622 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) 164.5061 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) 18.0831 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,8) 67.3199 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) -35.8118 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 177.7651 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 0.551171 3.403668 -0.950486 2 1 0 0.612316 3.487417 -2.021331 3 6 0 -0.708453 3.339415 -0.368091 4 1 0 -1.563036 3.663284 -0.936044 5 1 0 -0.800474 3.508714 0.688691 6 6 0 1.670156 2.950796 -0.262729 7 1 0 1.720089 3.096305 0.800444 8 1 0 2.628831 2.978467 -0.750534 9 6 0 0.082360 0.894008 0.379761 10 1 0 0.021495 0.810454 1.450638 11 6 0 -1.036584 1.346886 -0.307958 12 1 0 -1.995281 1.319374 0.179803 13 1 0 -1.086254 1.200472 -1.370993 14 6 0 1.341959 0.958253 -0.202988 15 1 0 1.434078 0.789171 -1.259827 16 1 0 2.196578 0.634490 0.364985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389232 2.121212 0.000000 4 H 2.130136 2.437402 1.075999 0.000000 5 H 2.127176 3.056247 1.074205 1.801432 0.000000 6 C 1.389327 2.121242 2.412448 3.378538 2.705639 7 H 2.127581 3.056558 2.705992 3.757096 2.556523 8 H 2.130129 2.437271 3.378463 4.251486 3.756681 9 C 2.878843 3.573775 2.676692 3.479592 2.776962 10 H 3.573613 4.423773 3.199413 4.042973 2.921781 11 C 2.676595 3.199436 2.020262 2.457101 2.392187 12 H 3.479404 4.042891 2.456966 2.631704 2.545534 13 H 2.777060 2.922019 2.392410 2.545966 3.106758 14 C 2.676594 3.199284 3.146647 4.036528 3.448182 15 H 2.776835 2.921594 3.448098 4.165100 4.023165 16 H 3.479393 4.042720 4.036487 5.000097 4.165125 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076000 1.801451 0.000000 9 C 2.676615 2.776552 3.479518 0.000000 10 H 3.199183 2.921145 4.042726 1.075854 0.000000 11 C 3.146588 3.447937 4.036483 1.389277 2.121308 12 H 4.036434 4.164932 5.000053 2.130143 2.437500 13 H 3.448141 4.023044 4.165104 2.127139 3.056275 14 C 2.020275 2.391888 2.457053 1.389358 2.121308 15 H 2.392187 3.106346 2.545551 2.127530 3.056544 16 H 2.456912 2.545034 2.631626 2.130138 2.437333 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074219 1.801509 0.000000 14 C 2.412368 3.378478 2.705388 0.000000 15 H 2.705784 3.756881 2.556091 1.074236 0.000000 16 H 3.378416 4.251475 3.756453 1.076006 1.801484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412376 -0.000463 0.277602 2 1 0 -1.804246 -0.000717 1.279550 3 6 0 -0.977413 1.205911 -0.256659 4 1 0 -1.301576 2.125326 0.198718 5 1 0 -0.823429 1.277900 -1.317330 6 6 0 -0.976512 -1.206538 -0.256849 7 1 0 -0.821881 -1.278622 -1.317460 8 1 0 -1.300086 -2.126160 0.198530 9 6 0 1.412401 0.000494 -0.277707 10 1 0 1.804049 0.000502 -1.279742 11 6 0 0.976536 1.206527 0.256707 12 1 0 1.299952 2.126199 -0.198676 13 1 0 0.822755 1.278201 1.317443 14 6 0 0.977350 -1.205841 0.256896 15 1 0 0.823129 -1.277890 1.317559 16 1 0 1.301412 -2.125276 -0.198531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904897 4.0342625 2.4718111 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 231.7629114600 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: \\icfs16.cc.ic.ac.uk\bw08\Desktop\guess-TS.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) = -231.619322405 A.U. after 1 cycles Convg = 0.3111D-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 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= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.22D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-11 1.05D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-13 2.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-14 5.92D-08. Inverted reduced A of dimension 31 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.87D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 301 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03223 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65469 -0.63081 -0.60685 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47901 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20683 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32785 0.33098 0.34111 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41869 0.53026 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57354 0.88000 0.88844 0.89372 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12131 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29576 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40632 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48848 1.61266 1.62740 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95851 2.00069 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303763 0.407696 0.438413 -0.044480 -0.049742 0.438488 2 H 0.407696 0.468736 -0.042383 -0.002380 0.002275 -0.042384 3 C 0.438413 -0.042383 5.373197 0.387644 0.397091 -0.112820 4 H -0.044480 -0.002380 0.387644 0.471754 -0.024080 0.003385 5 H -0.049742 0.002275 0.397091 -0.024080 0.474401 0.000552 6 C 0.438488 -0.042384 -0.112820 0.003385 0.000552 5.373209 7 H -0.049679 0.002272 0.000559 -0.000042 0.001853 0.397076 8 H -0.044492 -0.002378 0.003385 -0.000062 -0.000042 0.387635 9 C -0.052704 0.000010 -0.055833 0.001084 -0.006388 -0.055845 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000216 11 C -0.055839 0.000218 0.093317 -0.010546 -0.021009 -0.018448 12 H 0.001084 -0.000016 -0.010559 -0.000293 -0.000563 0.000187 13 H -0.006386 0.000397 -0.020997 -0.000563 0.000959 0.000460 14 C -0.055837 0.000216 -0.018446 0.000187 0.000460 0.093298 15 H -0.006389 0.000398 0.000461 -0.000011 -0.000005 -0.021011 16 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010559 7 8 9 10 11 12 1 C -0.049679 -0.044492 -0.052704 0.000010 -0.055839 0.001084 2 H 0.002272 -0.002378 0.000010 0.000004 0.000218 -0.000016 3 C 0.000559 0.003385 -0.055833 0.000218 0.093317 -0.010559 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010546 -0.000293 5 H 0.001853 -0.000042 -0.006388 0.000398 -0.021009 -0.000563 6 C 0.397076 0.387635 -0.055845 0.000216 -0.018448 0.000187 7 H 0.474365 -0.024081 -0.006393 0.000398 0.000461 -0.000011 8 H -0.024081 0.471773 0.001085 -0.000016 0.000187 0.000000 9 C -0.006393 0.001085 5.303820 0.407695 0.438416 -0.044479 10 H 0.000398 -0.000016 0.407695 0.468736 -0.042375 -0.002378 11 C 0.000461 0.000187 0.438416 -0.042375 5.373225 0.387639 12 H -0.000011 0.000000 -0.044479 -0.002378 0.387639 0.471757 13 H -0.000005 -0.000011 -0.049750 0.002275 0.397088 -0.024071 14 C -0.021029 -0.010547 0.438487 -0.042379 -0.112865 0.003386 15 H 0.000960 -0.000563 -0.049685 0.002273 0.000556 -0.000042 16 H -0.000564 -0.000292 -0.044492 -0.002378 0.003387 -0.000062 13 14 15 16 1 C -0.006386 -0.055837 -0.006389 0.001085 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020997 -0.018446 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093298 -0.021011 -0.010559 7 H -0.000005 -0.021029 0.000960 -0.000564 8 H -0.000011 -0.010547 -0.000563 -0.000292 9 C -0.049750 0.438487 -0.049685 -0.044492 10 H 0.002275 -0.042379 0.002273 -0.002378 11 C 0.397088 -0.112865 0.000556 0.003387 12 H -0.024071 0.003386 -0.000042 -0.000062 13 H 0.474401 0.000551 0.001855 -0.000042 14 C 0.000551 5.373234 0.397073 0.387630 15 H 0.001855 0.397073 0.474357 -0.024076 16 H -0.000042 0.387630 -0.024076 0.471786 Mulliken atomic charges: 1 1 C -0.224992 2 H 0.207334 3 C -0.433434 4 H 0.218419 5 H 0.223849 6 C -0.433441 7 H 0.223859 8 H 0.218420 9 C -0.225029 10 H 0.207320 11 C -0.433413 12 H 0.218421 13 H 0.223838 14 C -0.433420 15 H 0.223850 16 H 0.218417 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017657 3 C 0.008834 6 C 0.008837 9 C -0.017709 11 C 0.008847 14 C 0.008848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212493 2 H 0.027442 3 C 0.084203 4 H 0.018046 5 H -0.009732 6 C 0.084162 7 H -0.009704 8 H 0.018038 9 C -0.212613 10 H 0.027462 11 C 0.084302 12 H 0.018033 13 H -0.009737 14 C 0.084287 15 H -0.009710 16 H 0.018015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185051 2 H 0.000000 3 C 0.092518 4 H 0.000000 5 H 0.000000 6 C 0.092496 7 H 0.000000 8 H 0.000000 9 C -0.185152 10 H 0.000000 11 C 0.092598 12 H 0.000000 13 H 0.000000 14 C 0.092591 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6419 ZZ= -36.8761 XY= -0.0032 XZ= -2.0253 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3228 ZZ= 2.0886 XY= -0.0032 XZ= -2.0253 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0040 YYY= 0.0003 ZZZ= 0.0004 XYY= -0.0011 XXY= 0.0019 XXZ= 0.0021 XZZ= 0.0017 YZZ= -0.0012 YYZ= -0.0012 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5987 YYYY= -308.2391 ZZZZ= -86.4968 XXXY= -0.0214 XXXZ= -13.2336 YYYX= -0.0065 YYYZ= -0.0046 ZZZX= -2.6538 ZZZY= -0.0012 XXYY= -111.4763 XXZZ= -73.4556 YYZZ= -68.8250 XXYZ= -0.0022 YYXZ= -4.0252 ZZXY= -0.0012 N-N= 2.317629114600D+02 E-N=-1.001866600229D+03 KE= 2.312267009951D+02 Exact polarizability: 64.159 -0.003 70.938 -5.805 -0.002 49.764 Approx polarizability: 63.869 -0.003 69.187 -7.400 -0.003 45.878 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 --- -817.9656 -2.6602 -0.0004 -0.0001 0.0008 1.4823 Low frequencies --- 3.9241 209.5823 396.1043 ****** 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 -- -817.9656 209.5823 396.1043 Red. masses -- 9.8855 2.2189 6.7666 Frc consts -- 3.8969 0.0574 0.6255 IR Inten -- 5.8679 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9014 Depolar (P) -- 0.6834 0.5611 0.3847 Depolar (U) -- 0.8119 0.7189 0.5556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2467 422.0243 497.0545 Red. masses -- 4.3748 1.9983 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0022 6.3563 0.0000 Raman Activ -- 17.2067 0.0058 3.8791 Depolar (P) -- 0.7500 0.7500 0.5421 Depolar (U) -- 0.8571 0.8571 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.01 0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.04 -0.06 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.01 -0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1100 574.8882 876.1957 Red. masses -- 1.5773 2.6370 1.6028 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2931 0.0000 171.6250 Raman Activ -- 0.0000 36.2252 0.0199 Depolar (P) -- 0.7366 0.7495 0.7248 Depolar (U) -- 0.8483 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.31 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6549 905.3127 909.6662 Red. masses -- 1.3918 1.1816 1.1448 Frc consts -- 0.6302 0.5706 0.5581 IR Inten -- 0.3483 30.2126 0.0026 Raman Activ -- 9.7283 0.0001 0.7399 Depolar (P) -- 0.7221 0.6929 0.7500 Depolar (U) -- 0.8386 0.8186 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 5 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.32 -0.02 -0.16 0.42 -0.02 0.16 0.21 0.11 0.26 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.16 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1773 1087.1078 1097.1008 Red. masses -- 1.2973 1.9475 1.2734 Frc consts -- 0.7940 1.3560 0.9030 IR Inten -- 3.4768 0.0000 38.3543 Raman Activ -- 0.0000 36.4761 0.0000 Depolar (P) -- 0.0398 0.1282 0.2202 Depolar (U) -- 0.0765 0.2272 0.3610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4278 1135.3122 1137.3411 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.3090 2.7797 Raman Activ -- 3.5582 0.0000 0.0000 Depolar (P) -- 0.7500 0.5440 0.1680 Depolar (U) -- 0.8571 0.7047 0.2877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9563 1221.9836 1247.4115 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9993 12.6287 7.7129 Depolar (P) -- 0.6651 0.0865 0.7500 Depolar (U) -- 0.7989 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.1829 1367.8084 1391.4735 Red. masses -- 1.3422 1.4596 1.8717 Frc consts -- 1.2698 1.6089 2.1351 IR Inten -- 6.2049 2.9438 0.0000 Raman Activ -- 0.0000 0.0005 23.8901 Depolar (P) -- 0.6070 0.2702 0.2109 Depolar (U) -- 0.7554 0.4254 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8411 1414.3552 1575.2107 Red. masses -- 1.3664 1.9602 1.4007 Frc consts -- 1.6047 2.3103 2.0478 IR Inten -- 0.0020 1.1696 4.9037 Raman Activ -- 26.0671 0.0458 0.0000 Depolar (P) -- 0.7500 0.7500 0.6077 Depolar (U) -- 0.8571 0.8571 0.7560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 -0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.18 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 7 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 8 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 -0.01 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 -0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.18 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 15 1 -0.08 -0.21 0.04 0.11 0.37 -0.04 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9559 1677.6743 1679.4257 Red. masses -- 1.2442 1.4319 1.2231 Frc consts -- 1.8906 2.3745 2.0325 IR Inten -- 0.0000 0.1993 11.5197 Raman Activ -- 18.2992 0.0007 0.0071 Depolar (P) -- 0.7500 0.7489 0.7470 Depolar (U) -- 0.8571 0.8564 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.31 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.31 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.33 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.08 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6816 1731.9026 3299.1733 Red. masses -- 1.2185 2.5157 1.0605 Frc consts -- 2.0279 4.4459 6.8007 IR Inten -- 0.0044 0.0000 18.7295 Raman Activ -- 18.7548 3.3169 0.5576 Depolar (P) -- 0.7470 0.7500 0.7482 Depolar (U) -- 0.8552 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.04 0.02 0.12 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.10 0.28 0.15 5 1 -0.08 0.33 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.22 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.01 0.03 0.01 7 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.29 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.12 -0.35 0.18 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.05 0.15 0.32 -0.03 0.02 0.22 -0.10 -0.29 0.15 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.22 14 6 0.01 0.05 -0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 15 1 0.07 -0.31 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.29 16 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.12 0.35 0.18 34 35 36 A A A Frequencies -- 3299.7003 3303.9742 3306.0715 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8398 6.8075 IR Inten -- 0.2138 0.0243 42.1959 Raman Activ -- 48.2856 148.6716 0.0768 Depolar (P) -- 0.7500 0.2704 0.4155 Depolar (U) -- 0.8571 0.4257 0.5871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.12 -0.35 -0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 5 1 -0.06 -0.01 0.34 -0.04 -0.01 0.22 0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.29 -0.04 0.01 0.24 -0.05 0.02 0.33 8 1 -0.10 -0.28 0.15 0.10 0.30 -0.16 0.11 0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.12 0.36 -0.19 -0.10 -0.29 0.15 0.11 0.32 -0.17 13 1 -0.06 0.01 0.35 0.04 -0.01 -0.22 -0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.29 0.04 0.01 -0.24 0.05 0.01 -0.33 16 1 -0.10 0.29 0.15 -0.10 0.30 0.16 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.8854 3319.4818 3372.5314 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4694 IR Inten -- 26.6052 0.0007 6.1853 Raman Activ -- 0.0005 320.5732 0.0336 Depolar (P) -- 0.7489 0.1408 0.5756 Depolar (U) -- 0.8564 0.2468 0.7307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 5 1 0.04 0.01 -0.22 0.04 0.02 -0.26 -0.06 -0.03 0.35 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.37 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1559 3378.5338 3383.0489 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4890 7.4996 IR Inten -- 0.0013 0.0179 43.2865 Raman Activ -- 124.4833 93.1526 0.0377 Depolar (P) -- 0.6454 0.7496 0.7500 Depolar (U) -- 0.7845 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 -0.09 0.27 0.13 5 1 0.06 0.03 -0.33 0.06 0.03 -0.39 -0.06 -0.03 0.37 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.06 0.03 0.35 8 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.26 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.30 0.15 0.09 0.26 -0.12 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 -0.06 0.03 0.37 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.05 0.01 -0.02 -0.04 15 1 -0.05 -0.03 0.32 -0.06 -0.03 0.40 -0.06 -0.03 0.36 16 1 -0.09 0.26 0.13 -0.10 0.30 0.14 -0.09 0.26 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 -- 393.14786 447.35344 730.12910 X 0.99990 -0.00022 -0.01383 Y 0.00022 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11863 Rotational constants (GHZ): 4.59049 4.03426 2.47181 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77234 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.91 603.20 607.20 715.15 (Kelvin) 759.83 827.13 1260.65 1261.31 1302.54 1308.81 1466.37 1564.10 1578.48 1593.34 1633.46 1636.38 1676.11 1758.16 1794.74 1823.19 1967.97 2002.02 2031.32 2034.94 2266.37 2310.61 2413.80 2416.32 2418.12 2491.82 4746.77 4747.53 4753.68 4756.69 4772.25 4775.99 4852.31 4860.41 4860.95 4867.45 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813017D-57 -57.089900 -131.454354 Total V=0 0.129309D+14 13.111628 30.190640 Vib (Bot) 0.216847D-69 -69.663847 -160.406936 Vib (Bot) 1 0.947835D+00 -0.023267 -0.053575 Vib (Bot) 2 0.451253D+00 -0.345580 -0.795728 Vib (Bot) 3 0.419062D+00 -0.377722 -0.869736 Vib (Bot) 4 0.415420D+00 -0.381512 -0.878465 Vib (Bot) 5 0.331518D+00 -0.479493 -1.104074 Vib (Bot) 6 0.303366D+00 -0.518034 -1.192817 Vib (Bot) 7 0.266420D+00 -0.574434 -1.322682 Vib (V=0) 0.344891D+01 0.537682 1.238058 Vib (V=0) 1 0.157163D+01 0.196350 0.452113 Vib (V=0) 2 0.117352D+01 0.069490 0.160008 Vib (V=0) 3 0.115239D+01 0.061600 0.141838 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109992D+01 0.041361 0.095237 Vib (V=0) 6 0.108483D+01 0.035363 0.081427 Vib (V=0) 7 0.106655D+01 0.027981 0.064430 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128277D+06 5.108150 11.761949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079778 0.000015672 0.000004733 2 1 0.000003546 0.000002103 0.000002408 3 6 -0.000013255 0.000002303 -0.000002224 4 1 0.000004028 -0.000007419 -0.000002671 5 1 -0.000010588 -0.000008452 0.000030989 6 6 -0.000028126 -0.000007979 -0.000039957 7 1 -0.000025124 0.000039259 -0.000013717 8 1 0.000000115 -0.000002862 0.000004309 9 6 0.000068719 -0.000001715 -0.000046009 10 1 0.000000304 -0.000002302 -0.000005407 11 6 0.000002513 -0.000034946 0.000033377 12 1 -0.000001497 0.000000392 -0.000008052 13 1 -0.000016019 0.000028816 -0.000023036 14 6 -0.000041659 -0.000009882 0.000078692 15 1 -0.000023750 -0.000009381 0.000000635 16 1 0.000001016 -0.000003608 -0.000014070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079778 RMS 0.000026099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044753 RMS 0.000007148 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 --- -0.02906 0.00163 0.00600 0.00601 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01621 0.01639 0.01644 0.01732 Eigenvalues --- 0.01981 0.02028 0.02181 0.02330 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06390 Eigenvalues --- 0.06652 0.06653 0.08432 0.20346 0.23353 Eigenvalues --- 0.24012 0.25621 0.26217 0.26927 0.27647 Eigenvalues --- 0.28059 0.29711 0.31582 0.32473 0.32808 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R12 R21 R15 R26 R23 1 -0.30833 0.30833 -0.20192 0.20191 0.20110 R13 R17 R25 R14 R22 1 -0.20109 -0.12488 0.12481 -0.12246 0.12240 Angle between quadratic step and forces= 59.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011957 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62527 0.00002 0.00000 0.00007 0.00007 2.62534 R3 2.62545 -0.00003 0.00000 -0.00011 -0.00011 2.62534 R4 5.44022 0.00000 0.00000 0.00032 0.00032 5.44054 R5 5.05803 0.00001 0.00000 0.00031 0.00031 5.05834 R6 5.24788 0.00001 0.00000 -0.00035 -0.00035 5.24753 R7 5.05803 -0.00001 0.00000 0.00031 0.00031 5.05834 R8 5.24746 -0.00001 0.00000 0.00007 0.00007 5.24753 R9 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R10 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R11 5.05822 0.00000 0.00000 0.00013 0.00013 5.05834 R12 3.81774 0.00000 0.00000 0.00032 0.00032 3.81806 R13 4.64299 0.00000 0.00000 0.00032 0.00032 4.64331 R14 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R15 4.64325 0.00000 0.00000 0.00006 0.00006 4.64331 R16 5.24770 0.00000 0.00000 -0.00017 -0.00017 5.24753 R17 4.52058 0.00000 0.00000 0.00012 0.00012 4.52070 R18 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R19 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R20 5.05807 -0.00001 0.00000 0.00027 0.00027 5.05834 R21 3.81777 0.00001 0.00000 0.00030 0.00030 3.81806 R22 4.52058 0.00000 0.00000 0.00012 0.00012 4.52070 R23 4.64289 0.00001 0.00000 0.00042 0.00042 4.64331 R24 5.24692 -0.00001 0.00000 0.00061 0.00061 5.24753 R25 4.52001 0.00001 0.00000 0.00069 0.00069 4.52070 R26 4.64316 0.00001 0.00000 0.00015 0.00015 4.64331 R27 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R28 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R29 2.62551 -0.00004 0.00000 -0.00017 -0.00017 2.62534 R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R31 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R32 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R33 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06272 0.00000 0.00000 0.00011 0.00011 2.06283 A3 2.13772 0.00000 0.00000 -0.00006 -0.00006 2.13767 A4 1.90972 0.00000 0.00000 -0.00009 -0.00009 1.90962 A5 1.51532 0.00000 0.00000 -0.00012 -0.00012 1.51520 A6 1.90954 0.00000 0.00000 0.00008 0.00008 1.90962 A7 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A8 2.10328 0.00000 0.00000 -0.00013 -0.00013 2.10314 A9 1.67956 -0.00001 0.00000 -0.00013 -0.00013 1.67943 A10 1.86653 -0.00001 0.00000 -0.00013 -0.00013 1.86640 A11 1.67947 0.00000 0.00000 -0.00003 -0.00003 1.67943 A12 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A13 0.77035 0.00000 0.00000 0.00006 0.00006 0.77041 A14 0.77053 -0.00001 0.00000 -0.00012 -0.00012 0.77041 A15 0.93497 -0.00001 0.00000 -0.00008 -0.00008 0.93489 A16 1.03775 -0.00001 0.00000 -0.00014 -0.00014 1.03761 A17 1.03754 0.00000 0.00000 0.00007 0.00007 1.03761 A18 0.95652 0.00000 0.00000 -0.00001 -0.00001 0.95651 A19 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A20 2.07465 0.00001 0.00000 0.00009 0.00009 2.07474 A21 2.22231 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1.98366 D49 -1.67680 0.00000 0.00000 0.00017 0.00017 -1.67663 D50 -2.70509 0.00000 0.00000 0.00012 0.00012 -2.70496 D51 -2.15545 -0.00001 0.00000 -0.00010 -0.00010 -2.15555 D52 -2.07096 0.00000 0.00000 -0.00002 -0.00002 -2.07097 D53 -3.09925 -0.00001 0.00000 -0.00006 -0.00006 -3.09930 D54 -2.54961 -0.00001 0.00000 -0.00028 -0.00028 -2.54989 D55 -2.52987 0.00000 0.00000 0.00000 0.00000 -2.52987 D56 2.72503 -0.00001 0.00000 -0.00004 -0.00004 2.72499 D57 -3.00852 -0.00001 0.00000 -0.00027 -0.00027 -3.00879 D58 2.54982 0.00000 0.00000 0.00007 0.00007 2.54989 D59 3.00865 0.00000 0.00000 0.00014 0.00014 3.00879 D60 -1.98397 0.00000 0.00000 0.00031 0.00031 -1.98366 D61 2.15531 0.00000 0.00000 0.00024 0.00024 2.15555 D62 3.09945 0.00000 0.00000 -0.00015 -0.00015 3.09930 D63 -2.72490 0.00000 0.00000 -0.00008 -0.00008 -2.72499 D64 -1.43434 0.00000 0.00000 0.00009 0.00009 -1.43425 D65 2.70494 0.00000 0.00000 0.00002 0.00002 2.70496 D66 2.07107 0.00000 0.00000 -0.00010 -0.00010 2.07097 D67 2.52990 0.00000 0.00000 -0.00004 -0.00004 2.52987 D68 -2.46272 0.00000 0.00000 0.00014 0.00014 -2.46258 D69 1.67656 0.00000 0.00000 0.00007 0.00007 1.67663 D70 -2.02935 0.00001 0.00000 -0.00005 -0.00005 -2.02941 D71 -0.90282 -0.00001 0.00000 0.00001 0.00001 -0.90281 D72 -2.54960 -0.00001 0.00000 -0.00029 -0.00029 -2.54989 D73 -3.00846 -0.00001 0.00000 -0.00032 -0.00032 -3.00879 D74 1.98383 -0.00001 0.00000 -0.00017 -0.00017 1.98366 D75 -2.15537 -0.00001 0.00000 -0.00019 -0.00019 -2.15555 D76 -2.07089 0.00000 0.00000 -0.00009 -0.00009 -2.07097 D77 -2.52974 0.00000 0.00000 -0.00012 -0.00012 -2.52987 D78 2.46255 0.00000 0.00000 0.00003 0.00003 2.46258 D79 -1.67665 0.00000 0.00000 0.00002 0.00002 -1.67663 D80 -3.09919 -0.00001 0.00000 -0.00011 -0.00011 -3.09930 D81 2.72513 -0.00001 0.00000 -0.00015 -0.00015 2.72499 D82 1.43424 0.00000 0.00000 0.00001 0.00001 1.43425 D83 -2.70495 -0.00001 0.00000 -0.00001 -0.00001 -2.70496 D84 2.02926 0.00001 0.00000 0.00015 0.00015 2.02941 D85 0.90299 -0.00001 0.00000 -0.00018 -0.00018 0.90281 D86 -0.41154 0.00000 0.00000 -0.00012 -0.00012 -0.41166 D87 -2.33948 0.00000 0.00000 -0.00005 -0.00005 -2.33952 D88 1.38863 -0.00001 0.00000 -0.00043 -0.00043 1.38819 D89 -0.05588 0.00000 0.00000 -0.00009 -0.00009 -0.05597 D90 -1.98382 0.00000 0.00000 -0.00002 -0.00002 -1.98384 D91 1.74428 -0.00001 0.00000 -0.00041 -0.00041 1.74388 D92 1.61221 0.00000 0.00000 0.00010 0.00010 1.61230 D93 -0.31573 0.00000 0.00000 0.00017 0.00017 -0.31556 D94 -2.87082 -0.00001 0.00000 -0.00022 -0.00022 -2.87103 D95 -1.17475 0.00000 0.00000 -0.00007 -0.00007 -1.17482 D96 -3.10269 0.00000 0.00000 0.00000 0.00000 -3.10268 D97 0.62541 -0.00001 0.00000 -0.00038 -0.00038 0.62503 D98 0.41186 -0.00001 0.00000 -0.00021 -0.00021 0.41166 D99 -1.38812 -0.00001 0.00000 -0.00007 -0.00007 -1.38819 D100 2.33950 0.00000 0.00000 0.00003 0.00003 2.33952 D101 0.05622 -0.00001 0.00000 -0.00025 -0.00025 0.05597 D102 -1.74377 -0.00001 0.00000 -0.00011 -0.00011 -1.74388 D103 1.98385 0.00000 0.00000 -0.00001 -0.00001 1.98384 D104 -1.61202 -0.00001 0.00000 -0.00028 -0.00028 -1.61230 D105 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D106 0.31561 0.00000 0.00000 -0.00004 -0.00004 0.31556 D107 1.17495 -0.00001 0.00000 -0.00014 -0.00014 1.17482 D108 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503 D109 3.10259 0.00000 0.00000 0.00010 0.00010 3.10268 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-7.278557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8788 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6766 -DE/DX = 0.0 ! ! R8 R(1,15) 2.7768 -DE/DX = 0.0 ! ! R9 R(3,4) 1.076 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0203 -DE/DX = 0.0 ! ! R13 R(3,12) 2.457 -DE/DX = 0.0 ! ! R14 R(3,13) 2.3924 -DE/DX = 0.0 ! ! R15 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R16 R(5,9) 2.777 -DE/DX = 0.0 ! ! R17 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,8) 1.076 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6766 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4569 -DE/DX = 0.0 ! ! R24 R(7,9) 2.7766 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3919 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R29 R(9,14) 1.3894 -DE/DX = 0.0 ! ! R30 R(11,12) 1.076 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1903 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1852 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.4825 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4187 -DE/DX = 0.0 ! ! A5 A(2,1,13) 86.8214 -DE/DX = 0.0 ! ! A6 A(2,1,14) 109.4085 -DE/DX = 0.0 ! ! A7 A(2,1,15) 86.8093 -DE/DX = 0.0 ! ! A8 A(3,1,6) 120.5088 -DE/DX = 0.0 ! ! A9 A(3,1,14) 96.2317 -DE/DX = 0.0 ! ! A10 A(3,1,15) 106.9445 -DE/DX = 0.0 ! ! A11 A(6,1,11) 96.2263 -DE/DX = 0.0 ! ! A12 A(6,1,13) 106.9325 -DE/DX = 0.0 ! ! A13 A(9,1,13) 44.1379 -DE/DX = 0.0 ! ! A14 A(9,1,15) 44.1481 -DE/DX = 0.0 ! ! A15 A(11,1,14) 53.5697 -DE/DX = 0.0 ! ! A16 A(11,1,15) 59.4589 -DE/DX = 0.0 ! ! A17 A(13,1,14) 59.4465 -DE/DX = 0.0 ! ! A18 A(13,1,15) 54.8044 -DE/DX = 0.0 ! ! A19 A(1,3,4) 119.0074 -DE/DX = 0.0 ! ! A20 A(1,3,5) 118.8687 -DE/DX = 0.0 ! ! A21 A(1,3,12) 127.3293 -DE/DX = 0.0 ! ! A22 A(4,3,5) 113.8162 -DE/DX = 0.0 ! ! A23 A(4,3,9) 131.0798 -DE/DX = 0.0 ! ! A24 A(4,3,12) 87.0883 -DE/DX = 0.0 ! ! A25 A(4,3,13) 85.5501 -DE/DX = 0.0 ! ! A26 A(5,3,12) 82.2606 -DE/DX = 0.0 ! ! A27 A(5,3,13) 122.6687 -DE/DX = 0.0 ! ! A28 A(9,3,12) 48.7997 -DE/DX = 0.0 ! ! A29 A(9,3,13) 49.2301 -DE/DX = 0.0 ! ! A30 A(12,3,13) 43.5901 -DE/DX = 0.0 ! ! A31 A(1,6,7) 118.8953 -DE/DX = 0.0 ! ! A32 A(1,6,8) 118.9987 -DE/DX = 0.0 ! ! A33 A(1,6,16) 127.3264 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8147 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6498 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2348 -DE/DX = 0.0 ! ! A37 A(8,6,9) 131.0799 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.538 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0865 -DE/DX = 0.0 ! ! A40 A(9,6,15) 49.2426 -DE/DX = 0.0 ! ! A41 A(9,6,16) 48.8009 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5919 -DE/DX = 0.0 ! ! A43 A(1,9,5) 44.1394 -DE/DX = 0.0 ! ! A44 A(1,9,7) 44.1513 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4699 -DE/DX = 0.0 ! ! A46 A(3,9,6) 53.5703 -DE/DX = 0.0 ! ! A47 A(3,9,7) 59.4664 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.4108 -DE/DX = 0.0 ! ! A49 A(3,9,14) 96.2241 -DE/DX = 0.0 ! ! A50 A(5,9,6) 59.4536 -DE/DX = 0.0 ! ! A51 A(5,9,7) 54.8185 -DE/DX = 0.0 ! ! A52 A(5,9,10) 86.8131 -DE/DX = 0.0 ! ! A53 A(5,9,14) 106.9385 -DE/DX = 0.0 ! ! A54 A(6,9,10) 109.4003 -DE/DX = 0.0 ! ! A55 A(6,9,11) 96.2268 -DE/DX = 0.0 ! ! A56 A(7,9,10) 86.7989 -DE/DX = 0.0 ! ! A57 A(7,9,11) 106.9484 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1955 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1888 -DE/DX = 0.0 ! ! A60 A(11,9,14) 120.4967 -DE/DX = 0.0 ! ! A61 A(1,11,4) 48.7996 -DE/DX = 0.0 ! ! A62 A(1,11,5) 49.234 -DE/DX = 0.0 ! ! A63 A(1,11,12) 131.0714 -DE/DX = 0.0 ! ! A64 A(4,11,5) 43.5886 -DE/DX = 0.0 ! ! A65 A(4,11,9) 127.3309 -DE/DX = 0.0 ! ! A66 A(4,11,12) 87.0812 -DE/DX = 0.0 ! ! A67 A(4,11,13) 82.2776 -DE/DX = 0.0 ! ! A68 A(5,11,12) 85.5371 -DE/DX = 0.0 ! ! A69 A(5,11,13) 122.6854 -DE/DX = 0.0 ! ! A70 A(9,11,12) 119.0046 -DE/DX = 0.0 ! ! A71 A(9,11,13) 118.8604 -DE/DX = 0.0 ! ! A72 A(12,11,13) 113.8228 -DE/DX = 0.0 ! ! A73 A(1,14,7) 49.2464 -DE/DX = 0.0 ! ! A74 A(1,14,8) 48.7998 -DE/DX = 0.0 ! ! A75 A(1,14,16) 131.0698 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5922 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.674 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5239 -DE/DX = 0.0 ! ! A79 A(8,14,9) 127.3239 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2566 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0791 -DE/DX = 0.0 ! ! A82 A(9,14,15) 118.8888 -DE/DX = 0.0 ! ! A83 A(9,14,16) 118.9965 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8182 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0821 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4838 -DE/DX = 0.0 ! ! D3 D(2,1,3,12) 92.3931 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7725 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8258 -DE/DX = 0.0 ! ! D6 D(6,1,3,12) -67.2974 -DE/DX = 0.0 ! ! D7 D(14,1,3,4) -134.045 -DE/DX = 0.0 ! ! D8 D(14,1,3,5) 79.5533 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) -23.5698 -DE/DX = 0.0 ! ! D10 D(15,1,3,4) -113.6647 -DE/DX = 0.0 ! ! D11 D(15,1,3,5) 99.9335 -DE/DX = 0.0 ! ! D12 D(15,1,3,12) -3.1896 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) 164.5117 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) 18.0802 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -92.3808 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -35.7969 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.7717 -DE/DX = 0.0 ! ! D18 D(3,1,6,16) 67.3106 -DE/DX = 0.0 ! ! D19 D(11,1,6,7) -79.5187 -DE/DX = 0.0 ! ! D20 D(11,1,6,8) 134.0499 -DE/DX = 0.0 ! ! D21 D(11,1,6,16) 23.5888 -DE/DX = 0.0 ! ! D22 D(13,1,6,7) -99.8999 -DE/DX = 0.0 ! ! D23 D(13,1,6,8) 113.6687 -DE/DX = 0.0 ! ! D24 D(13,1,6,16) 3.2077 -DE/DX = 0.0 ! ! D25 D(2,1,9,5) -138.637 -DE/DX = 0.0 ! ! D26 D(2,1,9,7) 138.6173 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -180.0156 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) -97.2693 -DE/DX = 0.0 ! ! D29 D(13,1,9,7) 179.985 -DE/DX = 0.0 ! ! D30 D(13,1,9,10) -138.6478 -DE/DX = 0.0 ! ! D31 D(15,1,9,5) 180.0047 -DE/DX = 0.0 ! ! D32 D(15,1,9,7) 97.2591 -DE/DX = 0.0 ! ! D33 D(15,1,9,10) 138.6262 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -82.1723 -DE/DX = 0.0 ! ! D35 D(2,1,11,5) -141.0903 -DE/DX = 0.0 ! ! D36 D(2,1,11,12) -113.6658 -DE/DX = 0.0 ! ! D37 D(6,1,11,4) 154.9912 -DE/DX = 0.0 ! ! D38 D(6,1,11,5) 96.0732 -DE/DX = 0.0 ! ! D39 D(6,1,11,12) 123.4977 -DE/DX = 0.0 ! ! D40 D(14,1,11,4) 177.5899 -DE/DX = 0.0 ! ! D41 D(14,1,11,5) 118.6719 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) 146.0964 -DE/DX = 0.0 ! ! D43 D(15,1,11,4) -156.12 -DE/DX = 0.0 ! ! D44 D(15,1,11,5) 144.962 -DE/DX = 0.0 ! ! D45 D(15,1,11,12) 172.3865 -DE/DX = 0.0 ! ! D46 D(2,1,14,7) 141.0854 -DE/DX = 0.0 ! ! D47 D(2,1,14,8) 82.1687 -DE/DX = 0.0 ! ! D48 D(2,1,14,16) 113.6605 -DE/DX = 0.0 ! ! D49 D(3,1,14,7) -96.0734 -DE/DX = 0.0 ! ! D50 D(3,1,14,8) -154.9901 -DE/DX = 0.0 ! ! D51 D(3,1,14,16) -123.4982 -DE/DX = 0.0 ! ! D52 D(11,1,14,7) -118.657 -DE/DX = 0.0 ! ! D53 D(11,1,14,8) -177.5737 -DE/DX = 0.0 ! ! D54 D(11,1,14,16) -146.0819 -DE/DX = 0.0 ! ! D55 D(13,1,14,7) -144.9508 -DE/DX = 0.0 ! ! D56 D(13,1,14,8) 156.1325 -DE/DX = 0.0 ! ! D57 D(13,1,14,16) -172.3756 -DE/DX = 0.0 ! ! D58 D(4,3,9,6) 146.094 -DE/DX = 0.0 ! ! D59 D(4,3,9,7) 172.3831 -DE/DX = 0.0 ! ! D60 D(4,3,9,10) -113.6729 -DE/DX = 0.0 ! ! D61 D(4,3,9,14) 123.4904 -DE/DX = 0.0 ! ! D62 D(12,3,9,6) 177.5855 -DE/DX = 0.0 ! ! D63 D(12,3,9,7) -156.1255 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -82.1815 -DE/DX = 0.0 ! ! D65 D(12,3,9,14) 154.9818 -DE/DX = 0.0 ! ! D66 D(13,3,9,6) 118.6636 -DE/DX = 0.0 ! ! D67 D(13,3,9,7) 144.9526 -DE/DX = 0.0 ! ! D68 D(13,3,9,10) -141.1034 -DE/DX = 0.0 ! ! D69 D(13,3,9,14) 96.0599 -DE/DX = 0.0 ! ! D70 D(11,3,13,1) -116.2735 -DE/DX = 0.0 ! ! D71 D(3,5,9,11) -51.728 -DE/DX = 0.0 ! ! D72 D(8,6,9,3) -146.0816 -DE/DX = 0.0 ! ! D73 D(8,6,9,5) -172.3722 -DE/DX = 0.0 ! ! D74 D(8,6,9,10) 113.6649 -DE/DX = 0.0 ! ! D75 D(8,6,9,11) -123.4934 -DE/DX = 0.0 ! ! D76 D(15,6,9,3) -118.653 -DE/DX = 0.0 ! ! D77 D(15,6,9,5) -144.9436 -DE/DX = 0.0 ! ! D78 D(15,6,9,10) 141.0935 -DE/DX = 0.0 ! ! D79 D(15,6,9,11) -96.0648 -DE/DX = 0.0 ! ! D80 D(16,6,9,3) -177.5706 -DE/DX = 0.0 ! ! D81 D(16,6,9,5) 156.1387 -DE/DX = 0.0 ! ! D82 D(16,6,9,10) 82.1759 -DE/DX = 0.0 ! ! D83 D(16,6,9,11) -154.9824 -DE/DX = 0.0 ! ! D84 D(14,6,15,1) 116.2678 -DE/DX = 0.0 ! ! D85 D(6,7,9,14) 51.7376 -DE/DX = 0.0 ! ! D86 D(6,9,11,4) -23.5792 -DE/DX = 0.0 ! ! D87 D(6,9,11,12) -134.0421 -DE/DX = 0.0 ! ! D88 D(6,9,11,13) 79.5624 -DE/DX = 0.0 ! ! D89 D(7,9,11,4) -3.2016 -DE/DX = 0.0 ! ! D90 D(7,9,11,12) -113.6645 -DE/DX = 0.0 ! ! D91 D(7,9,11,13) 99.94 -DE/DX = 0.0 ! ! D92 D(10,9,11,4) 92.3727 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -18.0902 -DE/DX = 0.0 ! ! D94 D(10,9,11,13) -164.4857 -DE/DX = 0.0 ! ! D95 D(14,9,11,4) -67.3081 -DE/DX = 0.0 ! ! D96 D(14,9,11,12) -177.7709 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 35.8335 -DE/DX = 0.0 ! ! D98 D(3,9,14,8) 23.5981 -DE/DX = 0.0 ! ! D99 D(3,9,14,15) -79.5336 -DE/DX = 0.0 ! ! D100 D(3,9,14,16) 134.0433 -DE/DX = 0.0 ! ! D101 D(5,9,14,8) 3.2211 -DE/DX = 0.0 ! ! D102 D(5,9,14,15) -99.9106 -DE/DX = 0.0 ! ! D103 D(5,9,14,16) 113.6663 -DE/DX = 0.0 ! ! D104 D(10,9,14,8) -92.3622 -DE/DX = 0.0 ! ! D105 D(10,9,14,15) 164.5061 -DE/DX = 0.0 ! ! D106 D(10,9,14,16) 18.0831 -DE/DX = 0.0 ! ! D107 D(11,9,14,8) 67.3199 -DE/DX = 0.0 ! ! D108 D(11,9,14,15) -35.8118 -DE/DX = 0.0 ! ! D109 D(11,9,14,16) 177.7651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-278|Freq|RHF|3-21G|C6H10|BW08|18-Mar-2011|0||#N Geom=All Check Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||guess_TS||0,1|C,0 .5511706663,3.4036682984,-0.9504862299|H,0.6123158185,3.4874169725,-2. 0213310206|C,-0.7084533158,3.3394151732,-0.3680905243|H,-1.5630357346, 3.6632842484,-0.9360443764|H,-0.8004735797,3.5087139406,0.6886906135|C ,1.6701558164,2.9507960098,-0.2627293294|H,1.7200894259,3.0963051326,0 .8004438232|H,2.6288305629,2.9784671009,-0.7505336261|C,0.0823596587,0 .8940084816,0.3797614316|H,0.0214947889,0.8104540548,1.4506375839|C,-1 .0365838748,1.3468855447,-0.3079584927|H,-1.9952812393,1.3193737637,0. 179802956|H,-1.0862543722,1.2004720434,-1.3709927102|C,1.3419590675,0. 9582527182,-0.2029883109|H,1.4340779719,0.7891707652,-1.2598267635|H,2 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 18 15:52:40 2011.