Entering Link 1 = C:\G09W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\chair_ts_guess_opta .chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.75704 -2.13028 0. H 0.69571 -3.20251 0. H -0.1646 -1.58233 0. C 1.98479 -1.48167 0. H 1.98479 -0.40602 0. C 3.21254 -2.13028 0. H 3.27387 -3.20251 0. H 4.13418 -1.58233 0. C 0.56477 -2.09014 -1.97183 H 0.50326 -1.01831 -1.94298 H -0.35656 -2.63857 -1.96607 C 1.79234 -2.73765 -2.0149 H 1.79253 -3.81294 -2.04251 C 3.0197 -2.08836 -2.02466 H 3.08083 -1.01644 -1.99845 H 3.94122 -2.63546 -2.05856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9816 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.253 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.316 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3453 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.2677 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.3406 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1629 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.505 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.4869 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.3821 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.3534 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.3263 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(6,12) 2.5388 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0343 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.2917 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.2414 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.5438 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3249 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.3659 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3885 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) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 119.0985 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 75.7253 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 69.5712 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 72.4736 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 120.7825 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 121.8479 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 47.318 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 55.712 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 54.9785 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 105.5695 calculate D2E/DX2 analytically ! ! A16 A(1,4,15) 120.6647 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 104.0582 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 79.262 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 121.8207 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 104.9395 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 78.4638 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 112.8159 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 127.8627 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 60.6232 calculate D2E/DX2 analytically ! ! A26 A(9,4,15) 68.8649 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 52.3573 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 68.768 calculate D2E/DX2 analytically ! ! A29 A(10,4,15) 64.6746 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 54.3281 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(4,6,16) 113.1248 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 119.2438 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 75.9017 calculate D2E/DX2 analytically ! ! A37 A(8,6,12) 127.0912 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 78.5225 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 80.5457 calculate D2E/DX2 analytically ! ! A40 A(12,6,15) 52.5581 calculate D2E/DX2 analytically ! ! A41 A(12,6,16) 53.0616 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 47.7257 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.8465 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 53.2706 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 118.0011 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 78.1146 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 54.3022 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 73.8522 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 79.9461 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 115.8421 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 127.3819 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 60.2089 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 67.9096 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 106.321 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 105.9698 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 54.1565 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 68.0629 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 63.5589 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 79.8423 calculate D2E/DX2 analytically ! ! A63 A(2,12,14) 120.8674 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 51.6336 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 123.2842 calculate D2E/DX2 analytically ! ! A66 A(6,12,9) 110.9998 calculate D2E/DX2 analytically ! ! A67 A(6,12,13) 105.0365 calculate D2E/DX2 analytically ! ! A68 A(7,12,9) 125.1377 calculate D2E/DX2 analytically ! ! A69 A(7,12,13) 80.6511 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A73 A(4,14,7) 54.7183 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 54.2515 calculate D2E/DX2 analytically ! ! A75 A(4,14,16) 122.4583 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 46.0319 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 116.7968 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 71.8833 calculate D2E/DX2 analytically ! ! A79 A(8,14,12) 120.689 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 74.8601 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 74.4151 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 63.2647 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 87.1173 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -116.7353 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -92.8827 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 87.9389 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -92.0611 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -28.7964 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,15) -4.9437 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) 145.2826 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) 171.1027 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) -116.4463 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) 117.3919 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,6) 119.1683 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,7) 144.9883 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) -142.5607 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) 91.2776 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,6) 177.5593 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,7) -156.6207 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) -84.1696 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) 149.6686 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,12) 110.2147 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,16) 87.0439 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,16) -92.9561 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,7) -58.6483 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,8) 121.3517 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,16) 28.3956 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,7) -81.7319 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,8) 98.2681 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) 5.312 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) -144.8624 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) -83.2169 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) -118.1806 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) 86.2526 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) 147.8981 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,11) 112.9344 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,2) 115.6978 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,3) 177.3433 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) 142.3796 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,2) 143.6694 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,3) -154.6851 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,11) 170.3511 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) 55.1398 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,2) -137.4422 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,7) 139.9542 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,13) 179.821 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,2) -96.5137 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,7) -179.1173 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,13) -139.2505 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,2) 179.8781 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,7) 97.2745 calculate D2E/DX2 analytically ! ! D59 D(15,4,12,13) 137.1413 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,7) -92.0292 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,8) -149.4432 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,16) -117.6753 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) 142.7858 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) 85.3718 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,16) 117.1397 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,7) -119.2647 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,8) -176.6786 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,16) -144.9107 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,7) -145.3062 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,8) 157.2799 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,16) -170.9522 calculate D2E/DX2 analytically ! ! D72 D(8,6,12,1) -142.1646 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,2) -170.3833 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,9) -114.2176 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) 117.3782 calculate D2E/DX2 analytically ! ! D76 D(15,6,12,1) -115.4308 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -143.6495 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) -87.4838 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) 144.1119 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,1) -176.4656 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,2) 155.3157 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,9) -148.5186 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,13) 83.0771 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,4) 109.7348 calculate D2E/DX2 analytically ! ! D85 D(6,7,12,14) 54.9622 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,6) -27.2051 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,7) -4.5305 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,13) 93.9314 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,14) -86.0686 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,6) 58.8635 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,7) 81.5381 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,6) -121.1365 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,7) -98.4619 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,8) 29.0042 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) -61.1991 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) 118.8009 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,8) 4.9875 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -85.2159 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 94.7841 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,8) 90.2033 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,8) -89.7967 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 0.0 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 0.757042 -2.130282 0.000000 2 1 0 0.695708 -3.202512 0.000000 3 1 0 -0.164598 -1.582334 0.000000 4 6 0 1.984791 -1.481667 0.000000 5 1 0 1.984791 -0.406024 0.000000 6 6 0 3.212540 -2.130282 0.000000 7 1 0 3.273874 -3.202512 0.000000 8 1 0 4.134180 -1.582334 0.000000 9 6 0 0.564768 -2.090140 -1.971827 10 1 0 0.503265 -1.018307 -1.942977 11 1 0 -0.356565 -2.638574 -1.966066 12 6 0 1.792343 -2.737652 -2.014896 13 1 0 1.792527 -3.812941 -2.042513 14 6 0 3.019697 -2.088363 -2.024658 15 1 0 3.080833 -1.016442 -1.998447 16 1 0 3.941217 -2.635464 -2.058556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 2.735712 2.578166 3.801061 2.150126 3.079299 8 H 3.421302 3.801061 4.298778 2.151745 2.450220 9 C 1.981586 2.267734 2.162855 2.504956 2.956487 10 H 2.253009 2.929666 2.130570 2.486922 2.518923 11 H 2.316009 2.300157 2.240069 3.268914 3.785716 12 C 2.345325 2.340621 3.037134 2.382087 3.087610 13 H 2.841730 2.397393 3.602472 3.105425 3.976922 14 C 3.036544 3.277421 3.807235 2.353370 2.828521 15 H 3.261048 3.802830 3.853161 2.326270 2.359600 16 H 3.825157 3.884909 4.712160 3.065371 3.610492 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 3.301577 3.530542 4.109340 0.000000 10 H 3.514516 4.027677 4.156541 1.073983 0.000000 11 H 4.106372 4.166957 5.014763 1.072225 1.834422 12 C 2.538831 2.543783 3.298298 1.388549 2.150126 13 H 3.003271 2.595934 3.825024 2.116703 3.079299 14 C 2.034253 2.324903 2.365878 2.455498 2.735712 15 H 2.291676 2.968157 2.328855 2.735712 2.578166 16 H 2.241390 2.237083 2.320338 3.421302 3.801061 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 3.801061 2.150126 3.079299 1.073983 0.000000 16 H 4.298778 2.151745 2.450220 1.072225 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842039 -1.223555 0.279124 2 1 0 0.968269 -0.974816 1.316252 3 1 0 1.697930 -1.597717 -0.247299 4 6 0 -0.384254 -1.065365 -0.352738 5 1 0 -0.451460 -1.330847 -1.392935 6 6 0 -1.529497 -0.587003 0.269883 7 1 0 -1.521742 -0.306464 1.306549 8 1 0 -2.453859 -0.483322 -0.263477 9 6 0 1.521385 0.557878 -0.260939 10 1 0 1.506559 0.250455 -1.289876 11 1 0 2.444031 0.449017 0.274356 12 6 0 0.387078 1.076138 0.349652 13 1 0 0.461033 1.367367 1.382476 14 6 0 -0.836419 1.243174 -0.285345 15 1 0 -0.969034 0.969986 -1.315501 16 1 0 -1.683718 1.648748 0.231630 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0296706 4.2411973 2.7388819 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.5382754900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.528152014 A.U. after 14 cycles Convg = 0.3863D-08 -V/T = 1.9999 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=4652799. 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= 7.53D-02 1.04D-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= 2.53D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.98D-05 8.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.20D-07 7.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.43D-09 6.15D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 8.05D-12 4.11D-07. Inverted reduced A of dimension 230 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 -- -11.17701 -11.17578 -11.16449 -11.16276 -11.14688 Alpha occ. eigenvalues -- -11.14494 -1.12744 -1.01479 -0.98051 -0.85983 Alpha occ. eigenvalues -- -0.77288 -0.76543 -0.65562 -0.63456 -0.62916 Alpha occ. eigenvalues -- -0.58357 -0.54386 -0.51209 -0.50176 -0.49978 Alpha occ. eigenvalues -- -0.49950 -0.30700 -0.25503 Alpha virt. eigenvalues -- 0.16292 0.19158 0.26119 0.27640 0.28198 Alpha virt. eigenvalues -- 0.28752 0.33388 0.34412 0.36316 0.37399 Alpha virt. eigenvalues -- 0.37958 0.39631 0.43254 0.52974 0.55573 Alpha virt. eigenvalues -- 0.56880 0.61930 0.89410 0.90732 0.93476 Alpha virt. eigenvalues -- 0.94726 0.95203 0.99678 1.02819 1.05136 Alpha virt. eigenvalues -- 1.06308 1.08831 1.13115 1.20872 1.21983 Alpha virt. eigenvalues -- 1.23422 1.29209 1.30306 1.32858 1.34654 Alpha virt. eigenvalues -- 1.35959 1.37342 1.42263 1.42661 1.43387 Alpha virt. eigenvalues -- 1.49222 1.56502 1.61379 1.65420 1.76499 Alpha virt. eigenvalues -- 1.83128 1.94337 2.20153 2.21546 2.29629 Alpha virt. eigenvalues -- 2.89813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.515666 0.404824 0.392330 0.468933 -0.039373 -0.097718 2 H 0.404824 0.463414 -0.018356 -0.048371 0.001789 0.002299 3 H 0.392330 -0.018356 0.454001 -0.045480 -0.001170 0.002447 4 C 0.468933 -0.048371 -0.045480 5.518788 0.404863 0.483280 5 H -0.039373 0.001789 -0.001170 0.404863 0.450996 -0.039358 6 C -0.097718 0.002299 0.002447 0.483280 -0.039358 5.413146 7 H 0.002316 0.001190 -0.000009 -0.048991 0.001760 0.400579 8 H 0.002456 0.000001 -0.000044 -0.046820 -0.001217 0.391113 9 C 0.018794 -0.029671 -0.017938 -0.091923 0.001061 -0.010889 10 H -0.029161 0.002161 -0.002458 -0.006394 0.001258 0.000500 11 H -0.012249 -0.000807 -0.002385 0.002443 -0.000005 0.000042 12 C -0.133948 -0.011035 0.001543 -0.198687 0.002538 -0.084873 13 H 0.001361 0.000924 -0.000013 0.002413 -0.000010 0.001102 14 C -0.030824 0.001326 0.000516 -0.126909 0.001183 0.000701 15 H 0.001315 0.000011 -0.000024 -0.012390 0.000798 -0.027211 16 H 0.000444 -0.000017 -0.000001 0.000988 -0.000001 -0.011257 7 8 9 10 11 12 1 C 0.002316 0.002456 0.018794 -0.029161 -0.012249 -0.133948 2 H 0.001190 0.000001 -0.029671 0.002161 -0.000807 -0.011035 3 H -0.000009 -0.000044 -0.017938 -0.002458 -0.002385 0.001543 4 C -0.048991 -0.046820 -0.091923 -0.006394 0.002443 -0.198687 5 H 0.001760 -0.001217 0.001061 0.001258 -0.000005 0.002538 6 C 0.400579 0.391113 -0.010889 0.000500 0.000042 -0.084873 7 H 0.456231 -0.019845 0.000474 0.000010 -0.000001 -0.004914 8 H -0.019845 0.449869 0.000044 -0.000001 0.000001 0.001970 9 C 0.000474 0.000044 5.450054 0.401360 0.391313 0.458569 10 H 0.000010 -0.000001 0.401360 0.459402 -0.019303 -0.047804 11 H -0.000001 0.000001 0.391313 -0.019303 0.448822 -0.045846 12 C -0.004914 0.001970 0.458569 -0.047804 -0.045846 5.513970 13 H 0.000942 -0.000005 -0.040413 0.001742 -0.001207 0.405350 14 C -0.021596 -0.008835 -0.099017 0.002581 0.002442 0.493536 15 H 0.001713 -0.000590 0.002331 0.001178 -0.000001 -0.049632 16 H -0.001708 -0.001827 0.002464 -0.000007 -0.000044 -0.045720 13 14 15 16 1 C 0.001361 -0.030824 0.001315 0.000444 2 H 0.000924 0.001326 0.000011 -0.000017 3 H -0.000013 0.000516 -0.000024 -0.000001 4 C 0.002413 -0.126909 -0.012390 0.000988 5 H -0.000010 0.001183 0.000798 -0.000001 6 C 0.001102 0.000701 -0.027211 -0.011257 7 H 0.000942 -0.021596 0.001713 -0.001708 8 H -0.000005 -0.008835 -0.000590 -0.001827 9 C -0.040413 -0.099017 0.002331 0.002464 10 H 0.001742 0.002581 0.001178 -0.000007 11 H -0.001207 0.002442 -0.000001 -0.000044 12 C 0.405350 0.493536 -0.049632 -0.045720 13 H 0.451155 -0.037951 0.001797 -0.001267 14 C -0.037951 5.481026 0.406386 0.392273 15 H 0.001797 0.406386 0.467028 -0.019374 16 H -0.001267 0.392273 -0.019374 0.452057 Mulliken atomic charges: 1 1 C -0.465167 2 H 0.230319 3 H 0.237041 4 C -0.255742 5 H 0.214887 6 C -0.423904 7 H 0.231848 8 H 0.233730 9 C -0.436614 10 H 0.234933 11 H 0.236784 12 C -0.255017 13 H 0.214079 14 C -0.456841 15 H 0.226665 16 H 0.232998 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002193 4 C -0.040855 6 C 0.041674 9 C 0.035104 12 C -0.040938 14 C 0.002822 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.832537 2 H 0.343985 3 H 0.479575 4 C -0.483842 5 H 0.446503 6 C -0.827658 7 H 0.357366 8 H 0.521614 9 C -0.816864 10 H 0.347189 11 H 0.518140 12 C -0.493088 13 H 0.450190 14 C -0.843887 15 H 0.340778 16 H 0.492536 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008976 2 H 0.000000 3 H 0.000000 4 C -0.037339 5 H 0.000000 6 C 0.051321 7 H 0.000000 8 H 0.000000 9 C 0.048465 10 H 0.000000 11 H 0.000000 12 C -0.042898 13 H 0.000000 14 C -0.010573 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 532.3683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0258 Y= -0.0388 Z= 0.0114 Tot= 0.0480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9999 YY= -47.4778 ZZ= -36.4339 XY= -3.0501 XZ= 0.3586 YZ= 2.2495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6373 YY= -7.8406 ZZ= 3.2033 XY= -3.0501 XZ= 0.3586 YZ= 2.2495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0394 YYY= 0.2716 ZZZ= 0.0953 XYY= -0.1926 XXY= -0.0902 XXZ= 0.0999 XZZ= -0.0332 YZZ= -0.1352 YYZ= 0.1732 XYZ= 0.1219 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.5223 YYYY= -331.6402 ZZZZ= -91.9781 XXXY= -11.9247 XXXZ= 4.5670 YYYX= -11.0163 YYYZ= 8.9194 ZZZX= 0.7860 ZZZY= 5.0089 XXYY= -110.1438 XXZZ= -71.4777 YYZZ= -65.2434 XXYZ= 5.0918 YYXZ= -0.9940 ZZXY= -1.3637 N-N= 2.385382754900D+02 E-N=-1.015464526405D+03 KE= 2.315609827653D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.251 -2.894 55.853 -0.457 0.746 49.424 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 0.009300137 0.014094516 -0.017873350 2 1 -0.002098916 0.003465974 0.022684586 3 1 0.000483587 -0.000035363 0.022779426 4 6 0.004379338 0.012679789 0.123260202 5 1 0.000187086 0.000024540 0.000291561 6 6 -0.030778231 0.015838323 -0.020897917 7 1 0.001381572 0.002704024 0.017555266 8 1 -0.000311433 -0.000161700 0.010109043 9 6 0.024309956 -0.011662619 0.027486200 10 1 -0.002090386 -0.002142338 -0.022698224 11 1 0.000003070 0.000476976 -0.012965093 12 6 0.011856158 -0.012282935 -0.122174383 13 1 -0.000243129 -0.000012214 -0.000361999 14 6 -0.017869627 -0.019739251 0.011333815 15 1 0.002280168 -0.003468616 -0.021677017 16 1 -0.000789349 0.000220893 -0.016852115 ------------------------------------------------------------------- Cartesian Forces: Max 0.123260202 RMS 0.028167982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024159276 RMS 0.004897723 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 --- -0.03620 0.00378 0.00588 0.00606 0.00784 Eigenvalues --- 0.00858 0.00989 0.01204 0.01272 0.01332 Eigenvalues --- 0.01405 0.01414 0.01524 0.01602 0.01662 Eigenvalues --- 0.01759 0.01871 0.02018 0.02653 0.03181 Eigenvalues --- 0.03362 0.03437 0.03720 0.04766 0.05756 Eigenvalues --- 0.06139 0.06397 0.07268 0.18210 0.21883 Eigenvalues --- 0.22215 0.25629 0.25846 0.27592 0.27726 Eigenvalues --- 0.28486 0.30995 0.31584 0.31847 0.32710 Eigenvalues --- 0.39037 0.39115 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.28599 -0.28210 -0.17944 0.17549 0.16905 D106 D5 D109 D96 D30 1 0.15928 0.14952 0.14249 0.13274 0.12963 RFO step: Lambda0=3.455955724D-04 Lambda=-5.19466800D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.01360214 RMS(Int)= 0.00028701 Iteration 2 RMS(Cart)= 0.00017503 RMS(Int)= 0.00021436 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00134 0.00000 -0.00306 -0.00348 2.02606 R2 2.02621 -0.00439 0.00000 -0.00314 -0.00318 2.02303 R3 2.62398 -0.01071 0.00000 -0.01578 -0.01607 2.60791 R4 3.74465 0.00525 0.00000 0.02900 0.02912 3.77378 R5 4.25757 0.00287 0.00000 0.02739 0.02713 4.28470 R6 4.37662 0.00592 0.00000 0.03826 0.03824 4.41486 R7 4.43202 0.01316 0.00000 0.08774 0.08783 4.51985 R8 4.28540 0.00127 0.00000 0.02247 0.02222 4.30761 R9 4.42313 0.01168 0.00000 0.08083 0.08109 4.50423 R10 4.08720 0.01168 0.00000 0.07277 0.07270 4.15990 R11 2.03267 0.00002 0.00000 -0.00028 -0.00028 2.03239 R12 2.62398 -0.01622 0.00000 -0.01414 -0.01364 2.61034 R13 4.73368 0.00335 0.00000 0.03968 0.03992 4.77360 R14 4.69960 0.00491 0.00000 0.04161 0.04193 4.74153 R15 4.50149 0.02416 0.00000 0.12915 0.12920 4.63069 R16 4.44722 0.01144 0.00000 0.07909 0.07910 4.52632 R17 4.39601 0.01059 0.00000 0.08090 0.08117 4.47718 R18 2.02953 -0.00034 0.00000 -0.00237 -0.00239 2.02714 R19 2.02621 -0.00292 0.00000 -0.00075 -0.00080 2.02541 R20 4.79770 0.00134 0.00000 0.02568 0.02577 4.82347 R21 3.84418 0.00589 0.00000 -0.00109 -0.00099 3.84319 R22 4.33064 0.00118 0.00000 0.00755 0.00720 4.33784 R23 4.23561 0.01063 0.00000 0.05100 0.05091 4.28653 R24 4.80705 0.00255 0.00000 0.03136 0.03157 4.83863 R25 4.39343 0.00206 0.00000 0.00577 0.00548 4.39891 R26 4.47086 0.00595 0.00000 0.01645 0.01636 4.48722 R27 2.02953 -0.00099 0.00000 -0.00304 -0.00327 2.02627 R28 2.02621 -0.00241 0.00000 -0.00092 -0.00100 2.02521 R29 2.62398 -0.01045 0.00000 -0.01521 -0.01513 2.60884 R30 2.03267 0.00002 0.00000 -0.00029 -0.00029 2.03238 R31 2.62398 -0.01592 0.00000 -0.01351 -0.01362 2.61036 R32 2.02953 -0.00082 0.00000 -0.00276 -0.00307 2.02646 R33 2.02621 -0.00455 0.00000 -0.00285 -0.00286 2.02335 A1 2.05005 -0.00168 0.00000 -0.00176 -0.00190 2.04815 A2 2.11396 0.00319 0.00000 0.00301 0.00276 2.11672 A3 2.07866 -0.00241 0.00000 -0.00513 -0.00524 2.07343 A4 1.32166 -0.00128 0.00000 0.00328 0.00324 1.32490 A5 2.11917 -0.00151 0.00000 -0.00125 -0.00170 2.11748 A6 1.21425 0.00366 0.00000 0.02724 0.02727 1.24152 A7 1.26490 0.00483 0.00000 0.02323 0.02328 1.28818 A8 2.10805 0.00013 0.00000 0.00958 0.00961 2.11766 A9 2.12665 0.00136 0.00000 0.00733 0.00751 2.13415 A10 0.82586 -0.00234 0.00000 -0.00860 -0.00864 0.81722 A11 0.97236 -0.00329 0.00000 -0.01645 -0.01644 0.95592 A12 0.95956 -0.00586 0.00000 -0.01995 -0.01979 0.93976 A13 2.05682 0.00170 0.00000 0.00568 0.00566 2.06248 A14 2.16954 -0.00417 0.00000 -0.01166 -0.01250 2.15704 A15 1.84254 -0.00778 0.00000 -0.02354 -0.02354 1.81900 A16 2.10600 -0.00766 0.00000 -0.03084 -0.03081 2.07519 A17 2.05682 0.00247 0.00000 0.00597 0.00590 2.06272 A18 1.81616 0.00187 0.00000 0.01003 0.01004 1.82620 A19 1.38338 0.00250 0.00000 0.01428 0.01435 1.39773 A20 2.12617 -0.00088 0.00000 -0.00209 -0.00192 2.12425 A21 1.83154 0.00201 0.00000 0.00792 0.00792 1.83946 A22 1.36945 0.00342 0.00000 0.01675 0.01670 1.38616 A23 1.96901 -0.00903 0.00000 -0.04463 -0.04483 1.92418 A24 2.23163 -0.00872 0.00000 -0.05105 -0.05113 2.18049 A25 1.05807 -0.00909 0.00000 -0.02458 -0.02450 1.03358 A26 1.20192 -0.00828 0.00000 -0.02872 -0.02859 1.17332 A27 0.91381 -0.00408 0.00000 -0.01920 -0.01917 0.89464 A28 1.20023 -0.00802 0.00000 -0.02660 -0.02647 1.17376 A29 1.12879 -0.00699 0.00000 -0.02701 -0.02692 1.10186 A30 0.94820 -0.00657 0.00000 -0.02728 -0.02688 0.92133 A31 2.11396 0.00590 0.00000 0.00796 0.00731 2.12128 A32 2.11917 -0.00283 0.00000 -0.00442 -0.00511 2.11406 A33 1.97440 0.00423 0.00000 0.03249 0.03264 2.00704 A34 2.05005 -0.00307 0.00000 -0.00354 -0.00387 2.04618 A35 2.08120 -0.00240 0.00000 0.00288 0.00263 2.08383 A36 1.32473 -0.00166 0.00000 0.00853 0.00835 1.33308 A37 2.21816 -0.00292 0.00000 0.00294 0.00279 2.22095 A38 1.37048 0.00033 0.00000 0.01155 0.01161 1.38209 A39 1.40579 0.00237 0.00000 0.00991 0.00993 1.41572 A40 0.91731 -0.00270 0.00000 -0.00675 -0.00693 0.91038 A41 0.92610 -0.00628 0.00000 -0.01217 -0.01230 0.91380 A42 0.83297 -0.00296 0.00000 -0.00716 -0.00726 0.82571 A43 0.85253 -0.00303 0.00000 -0.01159 -0.01162 0.84091 A44 0.92975 -0.00236 0.00000 -0.01067 -0.01082 0.91892 A45 2.05951 -0.00147 0.00000 -0.00170 -0.00192 2.05759 A46 1.36336 0.00100 0.00000 0.01033 0.01038 1.37374 A47 0.94775 -0.00538 0.00000 -0.01680 -0.01680 0.93096 A48 1.28896 -0.00036 0.00000 0.00779 0.00761 1.29658 A49 1.39532 0.00241 0.00000 0.00832 0.00828 1.40360 A50 2.02183 0.00404 0.00000 0.02348 0.02366 2.04549 A51 2.22323 -0.00179 0.00000 -0.00236 -0.00249 2.22074 A52 2.05005 -0.00259 0.00000 -0.00375 -0.00400 2.04605 A53 2.11396 0.00489 0.00000 0.00797 0.00757 2.12153 A54 2.11917 -0.00230 0.00000 -0.00423 -0.00461 2.11456 A55 1.05084 -0.00892 0.00000 -0.02360 -0.02352 1.02732 A56 1.18525 -0.00761 0.00000 -0.02565 -0.02550 1.15974 A57 1.85565 0.00168 0.00000 0.00719 0.00719 1.86284 A58 1.84952 -0.00680 0.00000 -0.02842 -0.02840 1.82112 A59 0.94521 -0.00597 0.00000 -0.02763 -0.02721 0.91800 A60 1.18792 -0.00813 0.00000 -0.02653 -0.02642 1.16150 A61 1.10931 -0.00666 0.00000 -0.02523 -0.02513 1.08419 A62 1.39351 0.00333 0.00000 0.01675 0.01669 1.41020 A63 2.10953 -0.00672 0.00000 -0.03568 -0.03561 2.07392 A64 0.90118 -0.00446 0.00000 -0.01667 -0.01668 0.88450 A65 2.15172 -0.00099 0.00000 -0.00290 -0.00274 2.14897 A66 1.93731 -0.01010 0.00000 -0.03635 -0.03658 1.90073 A67 1.83323 0.00222 0.00000 0.00911 0.00917 1.84241 A68 2.18406 -0.00940 0.00000 -0.04119 -0.04132 2.14275 A69 1.40763 0.00250 0.00000 0.01209 0.01216 1.41979 A70 2.05682 0.00239 0.00000 0.00638 0.00636 2.06319 A71 2.16954 -0.00452 0.00000 -0.01121 -0.01205 2.15749 A72 2.05682 0.00213 0.00000 0.00484 0.00483 2.06166 A73 0.95501 -0.00373 0.00000 -0.01161 -0.01168 0.94334 A74 0.94687 -0.00710 0.00000 -0.01553 -0.01551 0.93136 A75 2.13730 -0.00179 0.00000 0.01510 0.01509 2.15239 A76 0.80341 -0.00226 0.00000 -0.00375 -0.00381 0.79960 A77 2.03849 -0.00266 0.00000 0.00412 0.00400 2.04249 A78 1.25460 0.00246 0.00000 0.02834 0.02837 1.28297 A79 2.10642 0.00145 0.00000 0.01432 0.01444 2.12086 A80 1.30656 -0.00213 0.00000 0.00749 0.00745 1.31401 A81 1.29879 0.00436 0.00000 0.02518 0.02530 1.32409 A82 2.11396 0.00467 0.00000 0.00305 0.00258 2.11654 A83 2.11917 -0.00234 0.00000 -0.00252 -0.00328 2.11589 A84 2.05005 -0.00233 0.00000 -0.00053 -0.00082 2.04923 D1 3.14159 0.00181 0.00000 0.01491 0.01488 -3.12671 D2 0.00000 0.00955 0.00000 0.06268 0.06247 0.06247 D3 1.10418 0.00397 0.00000 0.01880 0.01881 1.12299 D4 1.52048 0.00063 0.00000 0.00702 0.00741 1.52790 D5 0.00000 -0.00564 0.00000 -0.03014 -0.03023 -0.03023 D6 3.14159 0.00210 0.00000 0.01762 0.01735 -3.12424 D7 -2.03742 -0.00348 0.00000 -0.02626 -0.02631 -2.06372 D8 -1.62111 -0.00682 0.00000 -0.03804 -0.03770 -1.65881 D9 1.53482 0.00061 0.00000 0.00400 0.00400 1.53883 D10 -1.60677 0.00836 0.00000 0.05176 0.05159 -1.55518 D11 -0.50259 0.00277 0.00000 0.00789 0.00793 -0.49466 D12 -0.08628 -0.00057 0.00000 -0.00389 -0.00347 -0.08975 D13 2.53566 0.00098 0.00000 0.00591 0.00592 2.54158 D14 2.98631 0.00206 0.00000 0.00855 0.00868 2.99498 D15 -2.03237 0.00079 0.00000 0.00772 0.00775 -2.02462 D16 2.04888 0.00119 0.00000 0.01414 0.01410 2.06297 D17 2.07988 -0.00061 0.00000 -0.00416 -0.00423 2.07565 D18 2.53052 0.00048 0.00000 -0.00152 -0.00147 2.52905 D19 -2.48815 -0.00080 0.00000 -0.00236 -0.00240 -2.49055 D20 1.59309 -0.00040 0.00000 0.00406 0.00395 1.59704 D21 3.09899 -0.00010 0.00000 -0.00113 -0.00110 3.09789 D22 -2.73355 0.00098 0.00000 0.00151 0.00165 -2.73189 D23 -1.46904 -0.00029 0.00000 0.00068 0.00073 -1.46831 D24 2.61221 0.00011 0.00000 0.00710 0.00707 2.61928 D25 1.92361 0.00367 0.00000 0.02235 0.02217 1.94578 D26 0.00000 -0.00988 0.00000 -0.06959 -0.06956 -0.06956 D27 3.14159 -0.00278 0.00000 -0.00596 -0.00573 3.13586 D28 1.51920 -0.00714 0.00000 -0.03699 -0.03668 1.48252 D29 3.14159 -0.00214 0.00000 -0.02183 -0.02197 3.11963 D30 0.00000 0.00497 0.00000 0.04180 0.04186 0.04186 D31 -1.62239 0.00061 0.00000 0.01077 0.01091 -1.61148 D32 -1.02361 -0.00542 0.00000 -0.04204 -0.04190 -1.06551 D33 2.11799 0.00169 0.00000 0.02160 0.02192 2.13991 D34 0.49560 -0.00267 0.00000 -0.00943 -0.00902 0.48657 D35 -1.42649 -0.00210 0.00000 -0.02938 -0.02987 -1.45636 D36 1.71510 0.00501 0.00000 0.03425 0.03396 1.74906 D37 0.09271 0.00065 0.00000 0.00322 0.00301 0.09572 D38 -2.52833 -0.00005 0.00000 0.00067 0.00058 -2.52775 D39 -1.45241 -0.00058 0.00000 -0.00242 -0.00245 -1.45485 D40 -2.06264 0.00152 0.00000 0.00955 0.00956 -2.05309 D41 1.50539 0.00139 0.00000 0.01514 0.01481 1.52020 D42 2.58131 0.00086 0.00000 0.01204 0.01178 2.59309 D43 1.97108 0.00296 0.00000 0.02402 0.02378 1.99486 D44 2.01931 0.00006 0.00000 0.00075 0.00080 2.02011 D45 3.09523 -0.00046 0.00000 -0.00235 -0.00223 3.09300 D46 2.48499 0.00163 0.00000 0.00963 0.00977 2.49477 D47 2.50750 0.00023 0.00000 -0.00222 -0.00197 2.50553 D48 -2.69976 -0.00030 0.00000 -0.00531 -0.00500 -2.70477 D49 2.97319 0.00180 0.00000 0.00666 0.00700 2.98019 D50 0.96237 0.00088 0.00000 -0.00460 -0.00439 0.95798 D51 -2.39882 -0.00172 0.00000 -0.00797 -0.00783 -2.40665 D52 2.44266 0.00074 0.00000 -0.00203 -0.00189 2.44077 D53 3.13847 -0.00017 0.00000 -0.00065 -0.00064 3.13783 D54 -1.68448 -0.00199 0.00000 -0.00744 -0.00741 -1.69189 D55 -3.12619 0.00047 0.00000 -0.00150 -0.00147 -3.12765 D56 -2.43038 -0.00045 0.00000 -0.00013 -0.00021 -2.43059 D57 3.13946 0.00073 0.00000 -0.00044 -0.00040 3.13906 D58 1.69776 0.00319 0.00000 0.00550 0.00553 1.70329 D59 2.39357 0.00227 0.00000 0.00688 0.00679 2.40036 D60 -1.60621 -0.00009 0.00000 0.00142 0.00136 -1.60485 D61 -2.60828 -0.00137 0.00000 -0.00432 -0.00446 -2.61274 D62 -2.05382 -0.00226 0.00000 -0.01004 -0.01012 -2.06394 D63 2.49208 0.00094 0.00000 0.00293 0.00293 2.49501 D64 1.49002 -0.00034 0.00000 -0.00280 -0.00289 1.48712 D65 2.04447 -0.00123 0.00000 -0.00852 -0.00855 2.03592 D66 -2.08156 0.00032 0.00000 0.00570 0.00566 -2.07590 D67 -3.08362 -0.00096 0.00000 -0.00003 -0.00017 -3.08379 D68 -2.52917 -0.00185 0.00000 -0.00575 -0.00582 -2.53499 D69 -2.53607 -0.00046 0.00000 0.00456 0.00443 -2.53164 D70 2.74505 -0.00174 0.00000 -0.00118 -0.00140 2.74366 D71 -2.98368 -0.00263 0.00000 -0.00690 -0.00705 -2.99073 D72 -2.48124 -0.00234 0.00000 -0.00931 -0.00954 -2.49078 D73 -2.97375 -0.00225 0.00000 -0.00510 -0.00548 -2.97923 D74 -1.99347 -0.00360 0.00000 -0.01802 -0.01802 -2.01149 D75 2.04864 -0.00162 0.00000 -0.00888 -0.00895 2.03969 D76 -2.01465 -0.00050 0.00000 -0.00061 -0.00072 -2.01537 D77 -2.50716 -0.00041 0.00000 0.00361 0.00334 -2.50381 D78 -1.52688 -0.00176 0.00000 -0.00931 -0.00920 -1.53608 D79 2.51523 0.00022 0.00000 -0.00018 -0.00012 2.51510 D80 -3.07991 -0.00061 0.00000 0.00041 0.00028 -3.07963 D81 2.71077 -0.00052 0.00000 0.00462 0.00434 2.71511 D82 -2.59214 -0.00187 0.00000 -0.00829 -0.00820 -2.60034 D83 1.44997 0.00011 0.00000 0.00084 0.00087 1.45084 D84 1.91523 0.00329 0.00000 0.02504 0.02490 1.94013 D85 0.95927 0.00159 0.00000 -0.00936 -0.00906 0.95021 D86 -0.47482 0.00218 0.00000 0.00567 0.00546 -0.46936 D87 -0.07907 -0.00086 0.00000 -0.00324 -0.00310 -0.08217 D88 1.63941 -0.00152 0.00000 -0.00784 -0.00799 1.63142 D89 -1.50218 0.00634 0.00000 0.03750 0.03723 -1.46495 D90 1.02736 0.00621 0.00000 0.03238 0.03236 1.05972 D91 1.42311 0.00318 0.00000 0.02347 0.02380 1.44691 D92 3.14159 0.00251 0.00000 0.01887 0.01891 -3.12268 D93 0.00000 0.01038 0.00000 0.06421 0.06413 0.06413 D94 -2.11423 -0.00231 0.00000 -0.01795 -0.01809 -2.13233 D95 -1.71848 -0.00535 0.00000 -0.02686 -0.02665 -1.74513 D96 0.00000 -0.00601 0.00000 -0.03146 -0.03154 -0.03154 D97 3.14159 0.00185 0.00000 0.01388 0.01368 -3.12791 D98 0.50622 -0.00276 0.00000 -0.00948 -0.00945 0.49677 D99 -1.06813 -0.00362 0.00000 -0.02980 -0.02972 -1.09785 D100 2.07347 0.00246 0.00000 0.03079 0.03092 2.10438 D101 0.08705 0.00074 0.00000 0.00409 0.00364 0.09069 D102 -1.48730 -0.00012 0.00000 -0.01623 -0.01663 -1.50393 D103 1.65430 0.00596 0.00000 0.04436 0.04400 1.69830 D104 1.57434 -0.00894 0.00000 -0.04547 -0.04536 1.52899 D105 0.00000 -0.00980 0.00000 -0.06579 -0.06563 -0.06563 D106 3.14159 -0.00372 0.00000 -0.00520 -0.00500 3.13660 D107 -1.56725 -0.00107 0.00000 -0.00013 -0.00017 -1.56742 D108 3.14159 -0.00193 0.00000 -0.02045 -0.02045 3.12114 D109 0.00000 0.00415 0.00000 0.04014 0.04019 0.04019 Item Value Threshold Converged? Maximum Force 0.024159 0.000450 NO RMS Force 0.004898 0.000300 NO Maximum Displacement 0.074537 0.001800 NO RMS Displacement 0.013671 0.001200 NO Predicted change in Energy=-2.208180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761244 -2.119885 0.013928 2 1 0 0.701518 -3.190333 0.022043 3 1 0 -0.160530 -1.575710 0.030296 4 6 0 1.978503 -1.469977 0.034760 5 1 0 1.979872 -0.394493 0.039443 6 6 0 3.194656 -2.123794 -0.004819 7 1 0 3.256751 -3.194629 0.008692 8 1 0 4.117415 -1.578721 0.008135 9 6 0 0.582722 -2.097633 -1.974949 10 1 0 0.519691 -1.027366 -1.958126 11 1 0 -0.339724 -2.643171 -1.979079 12 6 0 1.797908 -2.748718 -2.047774 13 1 0 1.797633 -3.823745 -2.079238 14 6 0 3.016315 -2.098110 -2.030551 15 1 0 3.075479 -1.027457 -2.018052 16 1 0 3.936960 -2.642085 -2.084648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072143 0.000000 3 H 1.070542 1.830355 0.000000 4 C 1.380048 2.142539 2.141648 0.000000 5 H 2.112506 3.074282 2.444724 1.075495 0.000000 6 C 2.433487 2.711819 3.399838 1.381330 2.113798 7 H 2.717104 2.555272 3.781425 2.146863 3.077682 8 H 3.399525 3.777014 4.278003 2.141840 2.443863 9 C 1.996998 2.279492 2.201325 2.526081 2.985044 10 H 2.267365 2.938121 2.171912 2.509110 2.554005 11 H 2.336244 2.321219 2.282360 3.287264 3.809397 12 C 2.391802 2.383534 3.087037 2.450457 3.151502 13 H 2.891122 2.453174 3.652150 3.168900 4.035070 14 C 3.043963 3.280911 3.822608 2.395227 2.874265 15 H 3.267724 3.804695 3.868858 2.369223 2.415426 16 H 3.842120 3.899591 4.732818 3.114688 3.659731 6 7 8 9 10 6 C 0.000000 7 H 1.072718 0.000000 8 H 1.071801 1.830819 0.000000 9 C 3.271742 3.505520 4.086067 0.000000 10 H 3.488983 4.007107 4.136882 1.072254 0.000000 11 H 4.081580 4.146080 4.994813 1.071698 1.830262 12 C 2.552469 2.560491 3.312969 1.380541 2.145910 13 H 3.024024 2.623789 3.844301 2.113374 3.076937 14 C 2.033729 2.327805 2.374536 2.434228 2.717512 15 H 2.295488 2.972740 2.344132 2.713111 2.556491 16 H 2.268332 2.269375 2.354368 3.399908 3.781674 11 12 13 14 15 11 H 0.000000 12 C 2.141339 0.000000 13 H 2.443785 1.075487 0.000000 14 C 3.400403 1.381341 2.113143 0.000000 15 H 3.778315 2.143784 3.075038 1.072359 0.000000 16 H 4.277987 2.142026 2.443987 1.070711 1.831285 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 0.807082 -1.253438 0.281838 2 1 0 0.938135 -1.005363 1.316621 3 1 0 1.648782 -1.665658 -0.235536 4 6 0 -0.413031 -1.096537 -0.343654 5 1 0 -0.491903 -1.374111 -1.379714 6 6 0 -1.523206 -0.552344 0.272332 7 1 0 -1.510517 -0.274987 1.308496 8 1 0 -2.451074 -0.444110 -0.253121 9 6 0 1.516793 0.531519 -0.264275 10 1 0 1.496808 0.225968 -1.291877 11 1 0 2.441999 0.415323 0.263956 12 6 0 0.416378 1.105514 0.340300 13 1 0 0.501438 1.408064 1.368843 14 6 0 -0.803907 1.265898 -0.286826 15 1 0 -0.940031 0.998536 -1.316360 16 1 0 -1.634294 1.712670 0.220396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9019978 4.2974977 2.7182753 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1608262310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.550253234 A.U. after 13 cycles Convg = 0.4343D-08 -V/T = 1.9998 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 0.003568172 0.011650426 -0.018401371 2 1 -0.001799439 0.002004031 0.020853894 3 1 -0.001037778 0.000070732 0.020070313 4 6 0.002101848 0.010847754 0.103698774 5 1 0.000301034 0.000006665 0.000255084 6 6 -0.020331411 0.012768204 -0.022032867 7 1 0.000967175 0.001850127 0.016511857 8 1 0.000581536 -0.000401009 0.009150502 9 6 0.016395791 -0.010324982 0.025606252 10 1 -0.001598740 -0.001121413 -0.020768690 11 1 -0.000872382 0.000583898 -0.011349807 12 6 0.008310270 -0.010344496 -0.102474501 13 1 -0.000344378 0.000004582 -0.000243402 14 6 -0.008871854 -0.015680807 0.014758685 15 1 0.001904331 -0.002162218 -0.020128299 16 1 0.000725824 0.000248507 -0.015506423 ------------------------------------------------------------------- Cartesian Forces: Max 0.103698774 RMS 0.023761936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019658808 RMS 0.003793087 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 --- -0.03611 0.00378 0.00605 0.00607 0.00799 Eigenvalues --- 0.00858 0.00998 0.01204 0.01271 0.01332 Eigenvalues --- 0.01404 0.01413 0.01524 0.01601 0.01662 Eigenvalues --- 0.01751 0.01863 0.02016 0.02645 0.03179 Eigenvalues --- 0.03356 0.03435 0.03617 0.04756 0.05753 Eigenvalues --- 0.06130 0.06391 0.07255 0.18196 0.21876 Eigenvalues --- 0.22210 0.25625 0.25842 0.27577 0.27733 Eigenvalues --- 0.28486 0.30992 0.31574 0.31842 0.32714 Eigenvalues --- 0.39037 0.39115 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.28726 -0.28265 -0.18029 0.17623 0.16810 D106 D5 D109 D96 R25 1 0.15815 0.14994 0.14077 0.13275 -0.12953 RFO step: Lambda0=1.468219626D-04 Lambda=-4.18257405D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.01331042 RMS(Int)= 0.00028831 Iteration 2 RMS(Cart)= 0.00017736 RMS(Int)= 0.00021776 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02606 -0.00088 0.00000 -0.00228 -0.00262 2.02343 R2 2.02303 -0.00250 0.00000 -0.00110 -0.00108 2.02195 R3 2.60791 -0.00596 0.00000 -0.00778 -0.00802 2.59990 R4 3.77378 0.00371 0.00000 0.01886 0.01892 3.79270 R5 4.28470 0.00255 0.00000 0.02684 0.02665 4.31135 R6 4.41486 0.00476 0.00000 0.03424 0.03414 4.44900 R7 4.51985 0.01165 0.00000 0.08576 0.08579 4.60564 R8 4.30761 0.00148 0.00000 0.02249 0.02225 4.32986 R9 4.50423 0.01063 0.00000 0.08696 0.08724 4.59147 R10 4.15990 0.00975 0.00000 0.07192 0.07178 4.23168 R11 2.03239 0.00001 0.00000 -0.00028 -0.00028 2.03211 R12 2.61034 -0.00948 0.00000 -0.00622 -0.00574 2.60460 R13 4.77360 0.00397 0.00000 0.03928 0.03938 4.81299 R14 4.74153 0.00495 0.00000 0.04681 0.04720 4.78873 R15 4.63069 0.01966 0.00000 0.12678 0.12688 4.75758 R16 4.52632 0.01052 0.00000 0.07963 0.07959 4.60592 R17 4.47718 0.00989 0.00000 0.08707 0.08739 4.56457 R18 2.02714 -0.00027 0.00000 -0.00177 -0.00178 2.02536 R19 2.02541 -0.00165 0.00000 0.00018 0.00017 2.02558 R20 4.82347 0.00256 0.00000 0.02792 0.02790 4.85136 R21 3.84319 0.00393 0.00000 -0.00409 -0.00407 3.83912 R22 4.33784 0.00125 0.00000 0.01077 0.01045 4.34829 R23 4.28653 0.00864 0.00000 0.05226 0.05212 4.33864 R24 4.83863 0.00307 0.00000 0.03620 0.03652 4.87515 R25 4.39891 0.00158 0.00000 0.00777 0.00758 4.40650 R26 4.48722 0.00451 0.00000 0.01644 0.01627 4.50350 R27 2.02627 -0.00064 0.00000 -0.00220 -0.00236 2.02391 R28 2.02521 -0.00132 0.00000 0.00005 0.00003 2.02525 R29 2.60884 -0.00582 0.00000 -0.00745 -0.00729 2.60156 R30 2.03238 0.00000 0.00000 -0.00031 -0.00031 2.03207 R31 2.61036 -0.00929 0.00000 -0.00614 -0.00626 2.60410 R32 2.02646 -0.00059 0.00000 -0.00214 -0.00241 2.02405 R33 2.02335 -0.00259 0.00000 -0.00090 -0.00086 2.02249 A1 2.04815 -0.00094 0.00000 -0.00093 -0.00122 2.04694 A2 2.11672 0.00166 0.00000 -0.00010 -0.00052 2.11620 A3 2.07343 -0.00139 0.00000 0.00023 0.00014 2.07357 A4 1.32490 -0.00041 0.00000 0.00802 0.00802 1.33292 A5 2.11748 -0.00097 0.00000 -0.00109 -0.00173 2.11575 A6 1.24152 0.00355 0.00000 0.03199 0.03204 1.27355 A7 1.28818 0.00393 0.00000 0.02649 0.02658 1.31476 A8 2.11766 0.00090 0.00000 0.01611 0.01610 2.13377 A9 2.13415 0.00129 0.00000 0.00955 0.00970 2.14385 A10 0.81722 -0.00159 0.00000 -0.00731 -0.00735 0.80987 A11 0.95592 -0.00246 0.00000 -0.01518 -0.01522 0.94070 A12 0.93976 -0.00392 0.00000 -0.01649 -0.01642 0.92334 A13 2.06248 0.00113 0.00000 0.00453 0.00449 2.06698 A14 2.15704 -0.00302 0.00000 -0.01076 -0.01163 2.14541 A15 1.81900 -0.00548 0.00000 -0.02253 -0.02254 1.79645 A16 2.07519 -0.00579 0.00000 -0.03128 -0.03125 2.04394 A17 2.06272 0.00163 0.00000 0.00429 0.00420 2.06692 A18 1.82620 0.00153 0.00000 0.01026 0.01026 1.83646 A19 1.39773 0.00208 0.00000 0.01439 0.01444 1.41217 A20 2.12425 -0.00048 0.00000 -0.00118 -0.00106 2.12319 A21 1.83946 0.00152 0.00000 0.00789 0.00789 1.84735 A22 1.38616 0.00271 0.00000 0.01656 0.01651 1.40267 A23 1.92418 -0.00700 0.00000 -0.04244 -0.04260 1.88157 A24 2.18049 -0.00713 0.00000 -0.05046 -0.05051 2.12998 A25 1.03358 -0.00600 0.00000 -0.02029 -0.02027 1.01331 A26 1.17332 -0.00574 0.00000 -0.02559 -0.02551 1.14782 A27 0.89464 -0.00308 0.00000 -0.01849 -0.01848 0.87616 A28 1.17376 -0.00554 0.00000 -0.02414 -0.02405 1.14971 A29 1.10186 -0.00501 0.00000 -0.02579 -0.02573 1.07613 A30 0.92133 -0.00476 0.00000 -0.02553 -0.02520 0.89613 A31 2.12128 0.00342 0.00000 0.00277 0.00196 2.12324 A32 2.11406 -0.00188 0.00000 -0.00365 -0.00441 2.10965 A33 2.00704 0.00391 0.00000 0.03292 0.03302 2.04006 A34 2.04618 -0.00188 0.00000 -0.00274 -0.00312 2.04305 A35 2.08383 -0.00149 0.00000 0.00533 0.00518 2.08901 A36 1.33308 -0.00071 0.00000 0.01193 0.01184 1.34492 A37 2.22095 -0.00162 0.00000 0.00564 0.00547 2.22642 A38 1.38209 0.00071 0.00000 0.01375 0.01381 1.39590 A39 1.41572 0.00167 0.00000 0.01051 0.01055 1.42626 A40 0.91038 -0.00191 0.00000 -0.00648 -0.00667 0.90371 A41 0.91380 -0.00408 0.00000 -0.01023 -0.01037 0.90343 A42 0.82571 -0.00203 0.00000 -0.00709 -0.00719 0.81851 A43 0.84091 -0.00211 0.00000 -0.01052 -0.01057 0.83034 A44 0.91892 -0.00171 0.00000 -0.00937 -0.00954 0.90938 A45 2.05759 -0.00077 0.00000 0.00315 0.00301 2.06060 A46 1.37374 0.00117 0.00000 0.01328 0.01333 1.38707 A47 0.93096 -0.00354 0.00000 -0.01389 -0.01394 0.91701 A48 1.29658 0.00026 0.00000 0.01250 0.01240 1.30898 A49 1.40360 0.00175 0.00000 0.01001 0.01001 1.41361 A50 2.04549 0.00364 0.00000 0.02564 0.02577 2.07126 A51 2.22074 -0.00086 0.00000 0.00225 0.00209 2.22284 A52 2.04605 -0.00161 0.00000 -0.00269 -0.00301 2.04303 A53 2.12153 0.00281 0.00000 0.00340 0.00275 2.12428 A54 2.11456 -0.00152 0.00000 -0.00322 -0.00376 2.11081 A55 1.02732 -0.00587 0.00000 -0.01934 -0.01933 1.00799 A56 1.15974 -0.00524 0.00000 -0.02293 -0.02286 1.13688 A57 1.86284 0.00126 0.00000 0.00683 0.00682 1.86965 A58 1.82112 -0.00491 0.00000 -0.02585 -0.02585 1.79527 A59 0.91800 -0.00437 0.00000 -0.02559 -0.02523 0.89276 A60 1.16150 -0.00562 0.00000 -0.02365 -0.02357 1.13793 A61 1.08419 -0.00475 0.00000 -0.02387 -0.02381 1.06038 A62 1.41020 0.00260 0.00000 0.01601 0.01594 1.42613 A63 2.07392 -0.00524 0.00000 -0.03448 -0.03441 2.03951 A64 0.88450 -0.00328 0.00000 -0.01636 -0.01639 0.86811 A65 2.14897 -0.00059 0.00000 -0.00220 -0.00209 2.14688 A66 1.90073 -0.00755 0.00000 -0.03586 -0.03606 1.86468 A67 1.84241 0.00173 0.00000 0.00936 0.00940 1.85181 A68 2.14275 -0.00739 0.00000 -0.04237 -0.04248 2.10027 A69 1.41979 0.00205 0.00000 0.01249 0.01256 1.43235 A70 2.06319 0.00157 0.00000 0.00461 0.00457 2.06776 A71 2.15749 -0.00324 0.00000 -0.01043 -0.01128 2.14621 A72 2.06166 0.00142 0.00000 0.00404 0.00402 2.06568 A73 0.94334 -0.00270 0.00000 -0.01146 -0.01156 0.93178 A74 0.93136 -0.00468 0.00000 -0.01321 -0.01323 0.91813 A75 2.15239 -0.00043 0.00000 0.01870 0.01866 2.17105 A76 0.79960 -0.00148 0.00000 -0.00339 -0.00345 0.79615 A77 2.04249 -0.00150 0.00000 0.00733 0.00724 2.04973 A78 1.28297 0.00266 0.00000 0.03152 0.03156 1.31453 A79 2.12086 0.00144 0.00000 0.01481 0.01491 2.13577 A80 1.31401 -0.00095 0.00000 0.01116 0.01117 1.32518 A81 1.32409 0.00350 0.00000 0.02649 0.02663 1.35072 A82 2.11654 0.00259 0.00000 -0.00046 -0.00107 2.11548 A83 2.11589 -0.00152 0.00000 -0.00229 -0.00313 2.11276 A84 2.04923 -0.00136 0.00000 -0.00059 -0.00100 2.04824 D1 -3.12671 0.00185 0.00000 0.02040 0.02034 -3.10636 D2 0.06247 0.00836 0.00000 0.06915 0.06890 0.13137 D3 1.12299 0.00329 0.00000 0.02429 0.02428 1.14727 D4 1.52790 0.00102 0.00000 0.01440 0.01472 1.54262 D5 -0.03023 -0.00492 0.00000 -0.03674 -0.03682 -0.06706 D6 -3.12424 0.00159 0.00000 0.01201 0.01173 -3.11251 D7 -2.06372 -0.00348 0.00000 -0.03285 -0.03289 -2.09661 D8 -1.65881 -0.00574 0.00000 -0.04274 -0.04245 -1.70126 D9 1.53883 0.00048 0.00000 0.00359 0.00364 1.54246 D10 -1.55518 0.00699 0.00000 0.05234 0.05219 -1.50299 D11 -0.49466 0.00192 0.00000 0.00748 0.00757 -0.48709 D12 -0.08975 -0.00034 0.00000 -0.00241 -0.00199 -0.09174 D13 2.54158 0.00075 0.00000 0.00511 0.00515 2.54673 D14 2.99498 0.00149 0.00000 0.00764 0.00776 3.00274 D15 -2.02462 0.00083 0.00000 0.00822 0.00826 -2.01635 D16 2.06297 0.00121 0.00000 0.01420 0.01423 2.07720 D17 2.07565 -0.00064 0.00000 -0.00476 -0.00481 2.07084 D18 2.52905 0.00010 0.00000 -0.00224 -0.00220 2.52685 D19 -2.49055 -0.00056 0.00000 -0.00166 -0.00169 -2.49224 D20 1.59704 -0.00018 0.00000 0.00432 0.00427 1.60131 D21 3.09789 -0.00016 0.00000 -0.00150 -0.00145 3.09645 D22 -2.73189 0.00058 0.00000 0.00102 0.00116 -2.73073 D23 -1.46831 -0.00008 0.00000 0.00160 0.00167 -1.46663 D24 2.61928 0.00030 0.00000 0.00758 0.00764 2.62692 D25 1.94578 0.00314 0.00000 0.02190 0.02176 1.96754 D26 -0.06956 -0.00871 0.00000 -0.07438 -0.07422 -0.14378 D27 3.13586 -0.00200 0.00000 -0.00544 -0.00520 3.13066 D28 1.48252 -0.00567 0.00000 -0.03819 -0.03792 1.44460 D29 3.11963 -0.00218 0.00000 -0.02563 -0.02568 3.09395 D30 0.04186 0.00452 0.00000 0.04331 0.04334 0.08520 D31 -1.61148 0.00085 0.00000 0.01056 0.01062 -1.60085 D32 -1.06551 -0.00475 0.00000 -0.04400 -0.04380 -1.10931 D33 2.13991 0.00196 0.00000 0.02494 0.02522 2.16513 D34 0.48657 -0.00172 0.00000 -0.00781 -0.00750 0.47907 D35 -1.45636 -0.00259 0.00000 -0.03463 -0.03489 -1.49124 D36 1.74906 0.00411 0.00000 0.03431 0.03413 1.78319 D37 0.09572 0.00044 0.00000 0.00156 0.00142 0.09714 D38 -2.52775 0.00000 0.00000 0.00147 0.00140 -2.52635 D39 -1.45485 -0.00043 0.00000 -0.00203 -0.00205 -1.45690 D40 -2.05309 0.00132 0.00000 0.00993 0.00996 -2.04312 D41 1.52020 0.00131 0.00000 0.01562 0.01539 1.53559 D42 2.59309 0.00088 0.00000 0.01212 0.01195 2.60504 D43 1.99486 0.00262 0.00000 0.02407 0.02396 2.01881 D44 2.02011 0.00007 0.00000 0.00131 0.00138 2.02148 D45 3.09300 -0.00036 0.00000 -0.00219 -0.00207 3.09093 D46 2.49477 0.00139 0.00000 0.00976 0.00994 2.50471 D47 2.50553 0.00005 0.00000 -0.00172 -0.00149 2.50404 D48 -2.70477 -0.00038 0.00000 -0.00522 -0.00494 -2.70970 D49 2.98019 0.00137 0.00000 0.00673 0.00707 2.98726 D50 0.95798 0.00014 0.00000 -0.00851 -0.00826 0.94972 D51 -2.40665 -0.00119 0.00000 -0.00715 -0.00704 -2.41369 D52 2.44077 0.00038 0.00000 -0.00180 -0.00169 2.43908 D53 3.13783 -0.00010 0.00000 -0.00023 -0.00022 3.13761 D54 -1.69189 -0.00130 0.00000 -0.00682 -0.00679 -1.69868 D55 -3.12765 0.00027 0.00000 -0.00146 -0.00144 -3.12909 D56 -2.43059 -0.00021 0.00000 0.00011 0.00003 -2.43056 D57 3.13906 0.00047 0.00000 -0.00022 -0.00018 3.13888 D58 1.70329 0.00203 0.00000 0.00514 0.00517 1.70846 D59 2.40036 0.00156 0.00000 0.00671 0.00664 2.40699 D60 -1.60485 -0.00008 0.00000 -0.00023 -0.00032 -1.60517 D61 -2.61274 -0.00110 0.00000 -0.00577 -0.00596 -2.61870 D62 -2.06394 -0.00190 0.00000 -0.01179 -0.01190 -2.07584 D63 2.49501 0.00067 0.00000 0.00216 0.00217 2.49718 D64 1.48712 -0.00035 0.00000 -0.00338 -0.00348 1.48365 D65 2.03592 -0.00115 0.00000 -0.00940 -0.00942 2.02650 D66 -2.07590 0.00047 0.00000 0.00591 0.00587 -2.07004 D67 -3.08379 -0.00055 0.00000 0.00037 0.00023 -3.08357 D68 -2.53499 -0.00135 0.00000 -0.00565 -0.00572 -2.54071 D69 -2.53164 -0.00007 0.00000 0.00446 0.00435 -2.52729 D70 2.74366 -0.00109 0.00000 -0.00108 -0.00129 2.74237 D71 -2.99073 -0.00189 0.00000 -0.00710 -0.00724 -2.99797 D72 -2.49078 -0.00186 0.00000 -0.00982 -0.01005 -2.50083 D73 -2.97923 -0.00167 0.00000 -0.00576 -0.00613 -2.98536 D74 -2.01149 -0.00299 0.00000 -0.01974 -0.01978 -2.03128 D75 2.03969 -0.00136 0.00000 -0.00928 -0.00936 2.03033 D76 -2.01537 -0.00035 0.00000 -0.00129 -0.00141 -2.01677 D77 -2.50381 -0.00016 0.00000 0.00276 0.00251 -2.50130 D78 -1.53608 -0.00149 0.00000 -0.01122 -0.01114 -1.54722 D79 2.51510 0.00014 0.00000 -0.00075 -0.00071 2.51439 D80 -3.07963 -0.00036 0.00000 0.00060 0.00046 -3.07916 D81 2.71511 -0.00017 0.00000 0.00465 0.00438 2.71949 D82 -2.60034 -0.00150 0.00000 -0.00932 -0.00927 -2.60961 D83 1.45084 0.00013 0.00000 0.00114 0.00116 1.45200 D84 1.94013 0.00297 0.00000 0.02432 0.02419 1.96432 D85 0.95021 0.00060 0.00000 -0.01137 -0.01107 0.93914 D86 -0.46936 0.00139 0.00000 0.00513 0.00494 -0.46442 D87 -0.08217 -0.00059 0.00000 -0.00185 -0.00174 -0.08391 D88 1.63142 -0.00139 0.00000 -0.00854 -0.00863 1.62280 D89 -1.46495 0.00517 0.00000 0.03832 0.03807 -1.42688 D90 1.05972 0.00526 0.00000 0.03789 0.03779 1.09752 D91 1.44691 0.00327 0.00000 0.03092 0.03111 1.47803 D92 -3.12268 0.00248 0.00000 0.02423 0.02422 -3.09846 D93 0.06413 0.00903 0.00000 0.07109 0.07092 0.13505 D94 -2.13233 -0.00240 0.00000 -0.02284 -0.02299 -2.15532 D95 -1.74513 -0.00439 0.00000 -0.02981 -0.02967 -1.77481 D96 -0.03154 -0.00518 0.00000 -0.03650 -0.03656 -0.06811 D97 -3.12791 0.00137 0.00000 0.01036 0.01013 -3.11778 D98 0.49677 -0.00190 0.00000 -0.00860 -0.00864 0.48813 D99 -1.09785 -0.00316 0.00000 -0.03234 -0.03226 -1.13011 D100 2.10438 0.00269 0.00000 0.03452 0.03461 2.13899 D101 0.09069 0.00045 0.00000 0.00241 0.00200 0.09269 D102 -1.50393 -0.00081 0.00000 -0.02132 -0.02162 -1.52555 D103 1.69830 0.00504 0.00000 0.04554 0.04524 1.74354 D104 1.52899 -0.00723 0.00000 -0.04719 -0.04709 1.48190 D105 -0.06563 -0.00849 0.00000 -0.07092 -0.07070 -0.13634 D106 3.13660 -0.00263 0.00000 -0.00406 -0.00384 3.13276 D107 -1.56742 -0.00068 0.00000 -0.00038 -0.00046 -1.56788 D108 3.12114 -0.00194 0.00000 -0.02412 -0.02407 3.09707 D109 0.04019 0.00391 0.00000 0.04275 0.04279 0.08298 Item Value Threshold Converged? Maximum Force 0.019659 0.000450 NO RMS Force 0.003793 0.000300 NO Maximum Displacement 0.074240 0.001800 NO RMS Displacement 0.013360 0.001200 NO Predicted change in Energy=-1.835325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761253 -2.110223 0.024995 2 1 0 0.704587 -3.179278 0.045686 3 1 0 -0.161211 -1.569401 0.062481 4 6 0 1.972228 -1.458715 0.068789 5 1 0 1.974976 -0.383420 0.078729 6 6 0 3.180443 -2.117198 -0.010624 7 1 0 3.241043 -3.186842 0.019181 8 1 0 4.104964 -1.575484 0.016874 9 6 0 0.597150 -2.105029 -1.975288 10 1 0 0.534814 -1.035839 -1.974887 11 1 0 -0.327128 -2.647239 -1.992382 12 6 0 1.803759 -2.759526 -2.080124 13 1 0 1.802631 -3.834259 -2.115742 14 6 0 3.016930 -2.107453 -2.035585 15 1 0 3.072560 -1.037824 -2.039908 16 1 0 3.937415 -2.648095 -2.112135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070756 0.000000 3 H 1.069969 1.828003 0.000000 4 C 1.375806 2.137238 2.136318 0.000000 5 H 2.111365 3.071124 2.443381 1.075344 0.000000 6 C 2.419463 2.694633 3.387046 1.378293 2.113557 7 H 2.703424 2.536605 3.767403 2.144476 3.076629 8 H 3.386210 3.759727 4.266423 2.136561 2.441657 9 C 2.007010 2.291265 2.239311 2.546923 3.013525 10 H 2.281470 2.950572 2.218109 2.534087 2.591730 11 H 2.354309 2.345469 2.326312 3.308785 3.835892 12 C 2.437199 2.429699 3.141379 2.517602 3.214940 13 H 2.939306 2.511269 3.705525 3.231741 4.093128 14 C 3.055172 3.290506 3.846032 2.437346 2.920322 15 H 3.279634 3.813505 3.893570 2.415467 2.474178 16 H 3.865830 3.922949 4.763536 3.167494 3.712116 6 7 8 9 10 6 C 0.000000 7 H 1.071774 0.000000 8 H 1.071891 1.828344 0.000000 9 C 3.245529 3.484021 4.068647 0.000000 10 H 3.468000 3.990840 4.123628 1.071005 0.000000 11 H 4.063418 4.131513 4.982892 1.071716 1.827528 12 C 2.567231 2.579819 3.330900 1.376686 2.142987 13 H 3.046012 2.654444 3.866633 2.112617 3.075444 14 C 2.031576 2.331817 2.383148 2.420533 2.704246 15 H 2.301018 2.981025 2.363321 2.696433 2.538580 16 H 2.295911 2.306013 2.389822 3.386889 3.767745 11 12 13 14 15 11 H 0.000000 12 C 2.135647 0.000000 13 H 2.441334 1.075324 0.000000 14 C 3.387619 1.378030 2.112536 0.000000 15 H 3.761695 2.139095 3.072217 1.071083 0.000000 16 H 4.266225 2.136804 2.442192 1.070255 1.829252 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 0.776011 -1.281326 0.283120 2 1 0 0.909552 -1.038763 1.317454 3 1 0 1.601241 -1.735156 -0.224686 4 6 0 -0.443337 -1.125705 -0.334792 5 1 0 -0.534894 -1.414262 -1.366644 6 6 0 -1.519364 -0.516491 0.274072 7 1 0 -1.500222 -0.246729 1.311164 8 1 0 -2.452095 -0.403789 -0.241933 9 6 0 1.514350 0.502071 -0.266826 10 1 0 1.488106 0.204205 -1.295242 11 1 0 2.443860 0.380032 0.252492 12 6 0 0.446936 1.133075 0.331276 13 1 0 0.544378 1.445521 1.355582 14 6 0 -0.774767 1.288528 -0.286982 15 1 0 -0.912132 1.030493 -1.317403 16 1 0 -1.586753 1.777537 0.210005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7897163 4.3313825 2.6914026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.5432280783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568649599 A.U. after 12 cycles Convg = 0.7611D-08 -V/T = 2.0000 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 0.000200255 0.010051913 -0.018096466 2 1 -0.001687608 0.000906478 0.018754060 3 1 -0.001685077 -0.000075613 0.017377998 4 6 0.001139769 0.008247037 0.085654124 5 1 0.000334454 -0.000002029 0.000341968 6 6 -0.013597874 0.010830967 -0.021703918 7 1 0.000831018 0.001205148 0.015113328 8 1 0.000982489 -0.000694113 0.008105897 9 6 0.011181515 -0.009494764 0.023245523 10 1 -0.001355422 -0.000412207 -0.018592147 11 1 -0.001243368 0.000779241 -0.009817454 12 6 0.005544495 -0.007806603 -0.084458179 13 1 -0.000367992 0.000009509 -0.000265191 14 6 -0.003444227 -0.012885063 0.016383582 15 1 0.001759156 -0.001127172 -0.018273798 16 1 0.001408418 0.000467271 -0.013769325 ------------------------------------------------------------------- Cartesian Forces: Max 0.085654124 RMS 0.019879406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015737680 RMS 0.002993924 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 --- -0.03603 0.00378 0.00605 0.00644 0.00827 Eigenvalues --- 0.00857 0.01028 0.01203 0.01270 0.01330 Eigenvalues --- 0.01400 0.01410 0.01522 0.01599 0.01660 Eigenvalues --- 0.01729 0.01848 0.02011 0.02628 0.03173 Eigenvalues --- 0.03330 0.03427 0.03478 0.04745 0.05742 Eigenvalues --- 0.06104 0.06373 0.07220 0.18162 0.21858 Eigenvalues --- 0.22191 0.25614 0.25831 0.27524 0.27716 Eigenvalues --- 0.28458 0.30980 0.31544 0.31824 0.32695 Eigenvalues --- 0.39037 0.39113 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.28907 -0.28345 -0.18110 0.17720 0.16704 D106 D5 D109 D96 R23 1 0.15676 0.15005 0.13895 0.13241 -0.13065 RFO step: Lambda0=6.173191543D-05 Lambda=-3.37265702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.01316699 RMS(Int)= 0.00030002 Iteration 2 RMS(Cart)= 0.00018442 RMS(Int)= 0.00022747 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02343 -0.00043 0.00000 -0.00102 -0.00130 2.02213 R2 2.02195 -0.00136 0.00000 0.00026 0.00033 2.02227 R3 2.59990 -0.00292 0.00000 -0.00192 -0.00213 2.59777 R4 3.79270 0.00250 0.00000 0.01193 0.01194 3.80464 R5 4.31135 0.00226 0.00000 0.02725 0.02715 4.33851 R6 4.44900 0.00375 0.00000 0.03202 0.03185 4.48085 R7 4.60564 0.00984 0.00000 0.08305 0.08302 4.68866 R8 4.32986 0.00153 0.00000 0.02313 0.02292 4.35278 R9 4.59147 0.00938 0.00000 0.09162 0.09191 4.68337 R10 4.23168 0.00799 0.00000 0.07117 0.07097 4.30266 R11 2.03211 0.00000 0.00000 -0.00021 -0.00021 2.03189 R12 2.60460 -0.00529 0.00000 -0.00115 -0.00071 2.60389 R13 4.81299 0.00395 0.00000 0.03896 0.03895 4.85193 R14 4.78873 0.00475 0.00000 0.05187 0.05231 4.84104 R15 4.75758 0.01574 0.00000 0.12300 0.12310 4.88068 R16 4.60592 0.00909 0.00000 0.07814 0.07805 4.68397 R17 4.56457 0.00890 0.00000 0.09199 0.09233 4.65690 R18 2.02536 -0.00012 0.00000 -0.00093 -0.00095 2.02441 R19 2.02558 -0.00089 0.00000 0.00073 0.00077 2.02635 R20 4.85136 0.00293 0.00000 0.02919 0.02907 4.88044 R21 3.83912 0.00243 0.00000 -0.00681 -0.00684 3.83228 R22 4.34829 0.00124 0.00000 0.01354 0.01326 4.36156 R23 4.33864 0.00690 0.00000 0.05177 0.05159 4.39023 R24 4.87515 0.00325 0.00000 0.04107 0.04148 4.91663 R25 4.40650 0.00126 0.00000 0.00963 0.00955 4.41604 R26 4.50350 0.00334 0.00000 0.01645 0.01623 4.51973 R27 2.02391 -0.00030 0.00000 -0.00102 -0.00113 2.02278 R28 2.02525 -0.00069 0.00000 0.00064 0.00067 2.02592 R29 2.60156 -0.00298 0.00000 -0.00216 -0.00196 2.59960 R30 2.03207 0.00000 0.00000 -0.00024 -0.00024 2.03182 R31 2.60410 -0.00500 0.00000 -0.00071 -0.00083 2.60326 R32 2.02405 -0.00028 0.00000 -0.00100 -0.00122 2.02283 R33 2.02249 -0.00141 0.00000 0.00042 0.00049 2.02298 A1 2.04694 -0.00055 0.00000 -0.00143 -0.00188 2.04506 A2 2.11620 0.00067 0.00000 -0.00281 -0.00338 2.11281 A3 2.07357 -0.00067 0.00000 0.00406 0.00400 2.07757 A4 1.33292 0.00013 0.00000 0.01145 0.01149 1.34441 A5 2.11575 -0.00062 0.00000 -0.00128 -0.00205 2.11370 A6 1.27355 0.00329 0.00000 0.03528 0.03535 1.30890 A7 1.31476 0.00323 0.00000 0.02886 0.02899 1.34375 A8 2.13377 0.00130 0.00000 0.02062 0.02060 2.15436 A9 2.14385 0.00116 0.00000 0.01085 0.01096 2.15481 A10 0.80987 -0.00107 0.00000 -0.00661 -0.00666 0.80321 A11 0.94070 -0.00185 0.00000 -0.01441 -0.01448 0.92621 A12 0.92334 -0.00262 0.00000 -0.01409 -0.01406 0.90928 A13 2.06698 0.00071 0.00000 0.00318 0.00312 2.07010 A14 2.14541 -0.00215 0.00000 -0.00974 -0.01060 2.13481 A15 1.79645 -0.00384 0.00000 -0.02125 -0.02127 1.77518 A16 2.04394 -0.00435 0.00000 -0.03088 -0.03085 2.01308 A17 2.06692 0.00100 0.00000 0.00265 0.00258 2.06950 A18 1.83646 0.00125 0.00000 0.01052 0.01052 1.84698 A19 1.41217 0.00170 0.00000 0.01452 0.01457 1.42673 A20 2.12319 -0.00023 0.00000 -0.00036 -0.00027 2.12291 A21 1.84735 0.00114 0.00000 0.00804 0.00803 1.85538 A22 1.40267 0.00209 0.00000 0.01634 0.01629 1.41896 A23 1.88157 -0.00534 0.00000 -0.04004 -0.04018 1.84139 A24 2.12998 -0.00571 0.00000 -0.04923 -0.04927 2.08071 A25 1.01331 -0.00389 0.00000 -0.01699 -0.01701 0.99630 A26 1.14782 -0.00393 0.00000 -0.02286 -0.02282 1.12500 A27 0.87616 -0.00232 0.00000 -0.01798 -0.01797 0.85819 A28 1.14971 -0.00382 0.00000 -0.02209 -0.02205 1.12765 A29 1.07613 -0.00359 0.00000 -0.02452 -0.02448 1.05166 A30 0.89613 -0.00341 0.00000 -0.02372 -0.02344 0.87269 A31 2.12324 0.00174 0.00000 -0.00196 -0.00290 2.12033 A32 2.10965 -0.00124 0.00000 -0.00310 -0.00392 2.10574 A33 2.04006 0.00343 0.00000 0.03282 0.03290 2.07296 A34 2.04305 -0.00116 0.00000 -0.00290 -0.00335 2.03970 A35 2.08901 -0.00077 0.00000 0.00757 0.00751 2.09652 A36 1.34492 -0.00006 0.00000 0.01466 0.01465 1.35957 A37 2.22642 -0.00074 0.00000 0.00795 0.00778 2.23420 A38 1.39590 0.00088 0.00000 0.01550 0.01556 1.41146 A39 1.42626 0.00123 0.00000 0.01127 0.01132 1.43758 A40 0.90371 -0.00130 0.00000 -0.00619 -0.00639 0.89732 A41 0.90343 -0.00260 0.00000 -0.00871 -0.00886 0.89458 A42 0.81851 -0.00139 0.00000 -0.00711 -0.00722 0.81129 A43 0.83034 -0.00148 0.00000 -0.00997 -0.01004 0.82029 A44 0.90938 -0.00120 0.00000 -0.00844 -0.00862 0.90076 A45 2.06060 -0.00024 0.00000 0.00684 0.00678 2.06737 A46 1.38707 0.00121 0.00000 0.01554 0.01558 1.40265 A47 0.91701 -0.00231 0.00000 -0.01187 -0.01196 0.90506 A48 1.30898 0.00065 0.00000 0.01604 0.01603 1.32500 A49 1.41361 0.00133 0.00000 0.01158 0.01160 1.42521 A50 2.07126 0.00312 0.00000 0.02647 0.02655 2.09781 A51 2.22284 -0.00024 0.00000 0.00578 0.00562 2.22846 A52 2.04303 -0.00100 0.00000 -0.00262 -0.00303 2.04000 A53 2.12428 0.00138 0.00000 -0.00105 -0.00189 2.12239 A54 2.11081 -0.00099 0.00000 -0.00252 -0.00317 2.10763 A55 1.00799 -0.00381 0.00000 -0.01614 -0.01617 0.99182 A56 1.13688 -0.00360 0.00000 -0.02086 -0.02084 1.11604 A57 1.86965 0.00094 0.00000 0.00670 0.00669 1.87634 A58 1.79527 -0.00352 0.00000 -0.02375 -0.02376 1.77151 A59 0.89276 -0.00316 0.00000 -0.02359 -0.02330 0.86946 A60 1.13793 -0.00384 0.00000 -0.02109 -0.02105 1.11688 A61 1.06038 -0.00339 0.00000 -0.02254 -0.02251 1.03787 A62 1.42613 0.00198 0.00000 0.01535 0.01529 1.44142 A63 2.03951 -0.00403 0.00000 -0.03313 -0.03307 2.00644 A64 0.86811 -0.00244 0.00000 -0.01626 -0.01630 0.85181 A65 2.14688 -0.00034 0.00000 -0.00163 -0.00155 2.14533 A66 1.86468 -0.00560 0.00000 -0.03469 -0.03486 1.82981 A67 1.85181 0.00135 0.00000 0.00961 0.00963 1.86144 A68 2.10027 -0.00576 0.00000 -0.04243 -0.04253 2.05774 A69 1.43235 0.00165 0.00000 0.01283 0.01289 1.44524 A70 2.06776 0.00096 0.00000 0.00296 0.00292 2.07067 A71 2.14621 -0.00229 0.00000 -0.00958 -0.01044 2.13577 A72 2.06568 0.00091 0.00000 0.00298 0.00295 2.06863 A73 0.93178 -0.00197 0.00000 -0.01146 -0.01160 0.92019 A74 0.91813 -0.00307 0.00000 -0.01153 -0.01158 0.90655 A75 2.17105 0.00035 0.00000 0.02082 0.02077 2.19182 A76 0.79615 -0.00095 0.00000 -0.00329 -0.00337 0.79279 A77 2.04973 -0.00068 0.00000 0.00999 0.00993 2.05966 A78 1.31453 0.00262 0.00000 0.03338 0.03345 1.34798 A79 2.13577 0.00132 0.00000 0.01512 0.01520 2.15098 A80 1.32518 -0.00019 0.00000 0.01407 0.01413 1.33931 A81 1.35072 0.00284 0.00000 0.02714 0.02730 1.37802 A82 2.11548 0.00124 0.00000 -0.00338 -0.00410 2.11138 A83 2.11276 -0.00099 0.00000 -0.00230 -0.00319 2.10957 A84 2.04824 -0.00082 0.00000 -0.00184 -0.00237 2.04587 D1 -3.10636 0.00181 0.00000 0.02480 0.02471 -3.08165 D2 0.13137 0.00716 0.00000 0.07298 0.07270 0.20407 D3 1.14727 0.00277 0.00000 0.02830 0.02826 1.17553 D4 1.54262 0.00129 0.00000 0.02020 0.02041 1.56303 D5 -0.06706 -0.00425 0.00000 -0.04072 -0.04078 -0.10783 D6 -3.11251 0.00110 0.00000 0.00746 0.00721 -3.10530 D7 -2.09661 -0.00329 0.00000 -0.03721 -0.03723 -2.13383 D8 -1.70126 -0.00477 0.00000 -0.04532 -0.04508 -1.74634 D9 1.54246 0.00042 0.00000 0.00417 0.00425 1.54672 D10 -1.50299 0.00577 0.00000 0.05235 0.05224 -1.45075 D11 -0.48709 0.00137 0.00000 0.00767 0.00780 -0.47929 D12 -0.09174 -0.00010 0.00000 -0.00043 -0.00005 -0.09179 D13 2.54673 0.00057 0.00000 0.00453 0.00457 2.55129 D14 3.00274 0.00108 0.00000 0.00695 0.00705 3.00979 D15 -2.01635 0.00082 0.00000 0.00861 0.00866 -2.00769 D16 2.07720 0.00119 0.00000 0.01465 0.01472 2.09192 D17 2.07084 -0.00063 0.00000 -0.00496 -0.00499 2.06585 D18 2.52685 -0.00012 0.00000 -0.00253 -0.00250 2.52435 D19 -2.49224 -0.00039 0.00000 -0.00087 -0.00089 -2.49314 D20 1.60131 -0.00001 0.00000 0.00517 0.00516 1.60647 D21 3.09645 -0.00019 0.00000 -0.00172 -0.00165 3.09480 D22 -2.73073 0.00032 0.00000 0.00070 0.00084 -2.72989 D23 -1.46663 0.00006 0.00000 0.00237 0.00245 -1.46419 D24 2.62692 0.00043 0.00000 0.00841 0.00850 2.63542 D25 1.96754 0.00255 0.00000 0.02040 0.02030 1.98784 D26 -0.14378 -0.00748 0.00000 -0.07711 -0.07686 -0.22064 D27 3.13066 -0.00137 0.00000 -0.00423 -0.00402 3.12664 D28 1.44460 -0.00451 0.00000 -0.03878 -0.03858 1.40602 D29 3.09395 -0.00212 0.00000 -0.02896 -0.02891 3.06504 D30 0.08520 0.00399 0.00000 0.04392 0.04393 0.12913 D31 -1.60085 0.00085 0.00000 0.00937 0.00936 -1.59149 D32 -1.10931 -0.00406 0.00000 -0.04530 -0.04501 -1.15432 D33 2.16513 0.00205 0.00000 0.02758 0.02783 2.19295 D34 0.47907 -0.00110 0.00000 -0.00697 -0.00673 0.47234 D35 -1.49124 -0.00273 0.00000 -0.03852 -0.03856 -1.52980 D36 1.78319 0.00339 0.00000 0.03436 0.03428 1.81747 D37 0.09714 0.00024 0.00000 -0.00019 -0.00028 0.09686 D38 -2.52635 0.00007 0.00000 0.00273 0.00267 -2.52368 D39 -1.45690 -0.00031 0.00000 -0.00134 -0.00137 -1.45827 D40 -2.04312 0.00115 0.00000 0.01065 0.01070 -2.03243 D41 1.53559 0.00123 0.00000 0.01660 0.01645 1.55205 D42 2.60504 0.00086 0.00000 0.01252 0.01242 2.61745 D43 2.01881 0.00232 0.00000 0.02452 0.02448 2.04330 D44 2.02148 0.00011 0.00000 0.00225 0.00233 2.02381 D45 3.09093 -0.00026 0.00000 -0.00182 -0.00171 3.08922 D46 2.50471 0.00120 0.00000 0.01017 0.01036 2.51506 D47 2.50404 0.00002 0.00000 -0.00068 -0.00046 2.50357 D48 -2.70970 -0.00036 0.00000 -0.00475 -0.00450 -2.71421 D49 2.98726 0.00110 0.00000 0.00724 0.00756 2.99482 D50 0.94972 -0.00028 0.00000 -0.01067 -0.01039 0.93934 D51 -2.41369 -0.00081 0.00000 -0.00611 -0.00602 -2.41971 D52 2.43908 0.00018 0.00000 -0.00145 -0.00136 2.43772 D53 3.13761 -0.00006 0.00000 0.00002 0.00002 3.13763 D54 -1.69868 -0.00086 0.00000 -0.00612 -0.00610 -1.70478 D55 -3.12909 0.00014 0.00000 -0.00146 -0.00145 -3.13054 D56 -2.43056 -0.00010 0.00000 0.00001 -0.00006 -2.43063 D57 3.13888 0.00030 0.00000 0.00000 0.00002 3.13890 D58 1.70846 0.00130 0.00000 0.00465 0.00468 1.71314 D59 2.40699 0.00106 0.00000 0.00612 0.00606 2.41305 D60 -1.60517 -0.00012 0.00000 -0.00209 -0.00220 -1.60736 D61 -2.61870 -0.00095 0.00000 -0.00736 -0.00757 -2.62627 D62 -2.07584 -0.00164 0.00000 -0.01346 -0.01358 -2.08942 D63 2.49718 0.00047 0.00000 0.00120 0.00120 2.49837 D64 1.48365 -0.00036 0.00000 -0.00408 -0.00418 1.47947 D65 2.02650 -0.00105 0.00000 -0.01017 -0.01019 2.01631 D66 -2.07004 0.00053 0.00000 0.00571 0.00566 -2.06437 D67 -3.08357 -0.00030 0.00000 0.00044 0.00028 -3.08328 D68 -2.54071 -0.00099 0.00000 -0.00566 -0.00572 -2.54643 D69 -2.52729 0.00014 0.00000 0.00405 0.00395 -2.52333 D70 2.74237 -0.00069 0.00000 -0.00122 -0.00142 2.74094 D71 -2.99797 -0.00138 0.00000 -0.00731 -0.00743 -3.00539 D72 -2.50083 -0.00151 0.00000 -0.01044 -0.01067 -2.51150 D73 -2.98536 -0.00130 0.00000 -0.00662 -0.00697 -2.99232 D74 -2.03128 -0.00252 0.00000 -0.02118 -0.02125 -2.05253 D75 2.03033 -0.00116 0.00000 -0.00993 -0.01001 2.02033 D76 -2.01677 -0.00029 0.00000 -0.00235 -0.00247 -2.01924 D77 -2.50130 -0.00008 0.00000 0.00147 0.00124 -2.50006 D78 -1.54722 -0.00130 0.00000 -0.01309 -0.01305 -1.56027 D79 2.51439 0.00006 0.00000 -0.00184 -0.00181 2.51259 D80 -3.07916 -0.00022 0.00000 0.00038 0.00025 -3.07891 D81 2.71949 -0.00001 0.00000 0.00421 0.00395 2.72345 D82 -2.60961 -0.00122 0.00000 -0.01035 -0.01033 -2.61994 D83 1.45200 0.00013 0.00000 0.00090 0.00091 1.45292 D84 1.96432 0.00250 0.00000 0.02254 0.02244 1.98676 D85 0.93914 0.00002 0.00000 -0.01242 -0.01211 0.92703 D86 -0.46442 0.00088 0.00000 0.00498 0.00483 -0.45959 D87 -0.08391 -0.00037 0.00000 -0.00031 -0.00023 -0.08414 D88 1.62280 -0.00116 0.00000 -0.00806 -0.00808 1.61471 D89 -1.42688 0.00419 0.00000 0.03884 0.03864 -1.38824 D90 1.09752 0.00439 0.00000 0.04139 0.04120 1.13871 D91 1.47803 0.00314 0.00000 0.03610 0.03613 1.51416 D92 -3.09846 0.00234 0.00000 0.02836 0.02828 -3.07017 D93 0.13505 0.00770 0.00000 0.07526 0.07500 0.21006 D94 -2.15532 -0.00235 0.00000 -0.02648 -0.02664 -2.18196 D95 -1.77481 -0.00360 0.00000 -0.03178 -0.03171 -1.80651 D96 -0.06811 -0.00440 0.00000 -0.03952 -0.03955 -0.10766 D97 -3.11778 0.00096 0.00000 0.00738 0.00717 -3.11061 D98 0.48813 -0.00136 0.00000 -0.00849 -0.00857 0.47956 D99 -1.13011 -0.00278 0.00000 -0.03477 -0.03467 -1.16477 D100 2.13899 0.00267 0.00000 0.03657 0.03662 2.17560 D101 0.09269 0.00017 0.00000 0.00044 0.00006 0.09275 D102 -1.52555 -0.00124 0.00000 -0.02585 -0.02603 -1.55158 D103 1.74354 0.00420 0.00000 0.04549 0.04525 1.78880 D104 1.48190 -0.00582 0.00000 -0.04804 -0.04797 1.43393 D105 -0.13634 -0.00723 0.00000 -0.07432 -0.07407 -0.21040 D106 3.13276 -0.00179 0.00000 -0.00298 -0.00278 3.12997 D107 -1.56788 -0.00047 0.00000 -0.00119 -0.00130 -1.56918 D108 3.09707 -0.00189 0.00000 -0.02748 -0.02740 3.06967 D109 0.08298 0.00356 0.00000 0.04386 0.04389 0.12686 Item Value Threshold Converged? Maximum Force 0.015738 0.000450 NO RMS Force 0.002994 0.000300 NO Maximum Displacement 0.073946 0.001800 NO RMS Displacement 0.013211 0.001200 NO Predicted change in Energy=-1.519940D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758387 -2.101089 0.033966 2 1 0 0.705267 -3.169205 0.070694 3 1 0 -0.164802 -1.563434 0.096037 4 6 0 1.966323 -1.448381 0.101867 5 1 0 1.970397 -0.373276 0.117860 6 6 0 3.168968 -2.110283 -0.017274 7 1 0 3.226721 -3.178890 0.031386 8 1 0 4.095604 -1.572436 0.026162 9 6 0 0.608819 -2.112564 -1.973769 10 1 0 0.548669 -1.044024 -1.993226 11 1 0 -0.317710 -2.650921 -2.006158 12 6 0 1.809487 -2.769646 -2.111781 13 1 0 1.807323 -3.844084 -2.152058 14 6 0 3.020254 -2.116495 -2.039759 15 1 0 3.071836 -1.047573 -2.063794 16 1 0 3.940871 -2.653525 -2.140094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070067 0.000000 3 H 1.070141 1.826516 0.000000 4 C 1.374681 2.133651 2.134237 0.000000 5 H 2.112189 3.069201 2.444591 1.075232 0.000000 6 C 2.411143 2.683072 3.380223 1.377920 2.114717 7 H 2.693388 2.521779 3.757167 2.142015 3.075272 8 H 3.378839 3.747804 4.260989 2.134235 2.441905 9 C 2.013331 2.303394 2.276869 2.567532 3.042027 10 H 2.295839 2.966595 2.268006 2.561770 2.632090 11 H 2.371161 2.372428 2.371757 3.332669 3.864525 12 C 2.481130 2.478335 3.198003 2.582745 3.277160 13 H 2.986135 2.571112 3.760927 3.293152 4.150377 14 C 3.068650 3.304750 3.874543 2.478651 2.965862 15 H 3.295836 3.828578 3.925151 2.464324 2.535244 16 H 3.893575 3.952549 4.800535 3.221428 3.765722 6 7 8 9 10 6 C 0.000000 7 H 1.071272 0.000000 8 H 1.072297 1.826384 0.000000 9 C 3.222148 3.465705 4.055753 0.000000 10 H 3.450690 3.978526 4.115568 1.070409 0.000000 11 H 4.050293 4.122297 4.977027 1.072070 1.825623 12 C 2.582616 2.601768 3.351185 1.375648 2.140441 13 H 3.068785 2.687862 3.891177 2.113377 3.074049 14 C 2.027954 2.336869 2.391738 2.412341 2.694641 15 H 2.308036 2.992705 2.385686 2.684913 2.524156 16 H 2.323211 2.345495 2.425976 3.379774 3.757539 11 12 13 14 15 11 H 0.000000 12 C 2.133124 0.000000 13 H 2.441453 1.075195 0.000000 14 C 3.380642 1.377588 2.113853 0.000000 15 H 3.750076 2.135734 3.070383 1.070436 0.000000 16 H 4.260688 2.134733 2.443277 1.070516 1.827601 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 0.742678 -1.310536 0.282808 2 1 0 0.878098 -1.078065 1.318502 3 1 0 1.547068 -1.810885 -0.214996 4 6 0 -0.479441 -1.150650 -0.325969 5 1 0 -0.585682 -1.448823 -1.353554 6 6 0 -1.518802 -0.474320 0.274838 7 1 0 -1.491874 -0.216334 1.314233 8 1 0 -2.456967 -0.353664 -0.230246 9 6 0 1.515091 0.465132 -0.268447 10 1 0 1.481271 0.179886 -1.299594 11 1 0 2.449734 0.334623 0.240222 12 6 0 0.483084 1.156658 0.322450 13 1 0 0.595079 1.477309 1.342589 14 6 0 -0.743043 1.313613 -0.285602 15 1 0 -0.881067 1.068910 -1.318512 16 1 0 -1.533054 1.847670 0.200887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6980883 4.3419029 2.6605949 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7695635833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.583885947 A.U. after 12 cycles Convg = 0.2978D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001131157 0.008795787 -0.016826031 2 1 -0.001671369 0.000293747 0.016431075 3 1 -0.001753813 -0.000317894 0.014630661 4 6 0.000549066 0.005437324 0.068998779 5 1 0.000299533 -0.000005494 0.000467714 6 6 -0.009356011 0.009261709 -0.020216457 7 1 0.000903508 0.000802610 0.013411013 8 1 0.001058260 -0.000952246 0.006992559 9 6 0.007995961 -0.008656968 0.020259718 10 1 -0.001303940 -0.000089070 -0.016193741 11 1 -0.001278695 0.000966209 -0.008312531 12 6 0.003438960 -0.005080621 -0.067900263 13 1 -0.000328561 0.000009119 -0.000335925 14 6 -0.000679935 -0.010669132 0.016533304 15 1 0.001725926 -0.000514439 -0.016168995 16 1 0.001532265 0.000719360 -0.011770880 ------------------------------------------------------------------- Cartesian Forces: Max 0.068998779 RMS 0.016319794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012270549 RMS 0.002375872 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 --- -0.03597 0.00378 0.00605 0.00669 0.00841 Eigenvalues --- 0.00856 0.01071 0.01202 0.01269 0.01328 Eigenvalues --- 0.01393 0.01407 0.01516 0.01596 0.01656 Eigenvalues --- 0.01698 0.01837 0.02006 0.02611 0.03161 Eigenvalues --- 0.03276 0.03403 0.03423 0.04736 0.05724 Eigenvalues --- 0.06059 0.06341 0.07159 0.18110 0.21827 Eigenvalues --- 0.22163 0.25598 0.25813 0.27432 0.27687 Eigenvalues --- 0.28407 0.30958 0.31489 0.31792 0.32657 Eigenvalues --- 0.39036 0.39111 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.29107 -0.28481 -0.18181 0.17855 0.16576 D106 D5 D109 R23 D96 1 0.15521 0.14913 0.13773 -0.13133 0.13112 RFO step: Lambda0=1.318708888D-05 Lambda=-2.66149659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.01312449 RMS(Int)= 0.00031965 Iteration 2 RMS(Cart)= 0.00019321 RMS(Int)= 0.00024295 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02213 -0.00015 0.00000 -0.00003 -0.00025 2.02189 R2 2.02227 -0.00073 0.00000 0.00109 0.00122 2.02349 R3 2.59777 -0.00132 0.00000 0.00176 0.00158 2.59935 R4 3.80464 0.00163 0.00000 0.00512 0.00508 3.80972 R5 4.33851 0.00199 0.00000 0.02799 0.02797 4.36647 R6 4.48085 0.00291 0.00000 0.02970 0.02948 4.51033 R7 4.68866 0.00790 0.00000 0.07871 0.07864 4.76730 R8 4.35278 0.00148 0.00000 0.02396 0.02379 4.37657 R9 4.68337 0.00798 0.00000 0.09578 0.09606 4.77944 R10 4.30266 0.00641 0.00000 0.06948 0.06925 4.37191 R11 2.03189 0.00000 0.00000 -0.00011 -0.00011 2.03179 R12 2.60389 -0.00281 0.00000 0.00131 0.00168 2.60557 R13 4.85193 0.00347 0.00000 0.03731 0.03719 4.88912 R14 4.84104 0.00433 0.00000 0.05727 0.05776 4.89881 R15 4.88068 0.01227 0.00000 0.11815 0.11825 4.99893 R16 4.68397 0.00740 0.00000 0.07549 0.07536 4.75933 R17 4.65690 0.00772 0.00000 0.09644 0.09677 4.75367 R18 2.02441 -0.00001 0.00000 -0.00020 -0.00021 2.02420 R19 2.02635 -0.00046 0.00000 0.00099 0.00106 2.02741 R20 4.88044 0.00273 0.00000 0.02976 0.02958 4.91002 R21 3.83228 0.00134 0.00000 -0.00782 -0.00788 3.82440 R22 4.36156 0.00117 0.00000 0.01735 0.01713 4.37869 R23 4.39023 0.00535 0.00000 0.05096 0.05075 4.44099 R24 4.91663 0.00317 0.00000 0.04641 0.04688 4.96351 R25 4.41604 0.00104 0.00000 0.01260 0.01260 4.42864 R26 4.51973 0.00241 0.00000 0.01742 0.01717 4.53690 R27 2.02278 -0.00009 0.00000 -0.00006 -0.00012 2.02266 R28 2.02592 -0.00036 0.00000 0.00096 0.00104 2.02696 R29 2.59960 -0.00147 0.00000 0.00128 0.00150 2.60109 R30 2.03182 0.00000 0.00000 -0.00014 -0.00014 2.03168 R31 2.60326 -0.00250 0.00000 0.00188 0.00174 2.60501 R32 2.02283 -0.00007 0.00000 -0.00008 -0.00026 2.02257 R33 2.02298 -0.00073 0.00000 0.00119 0.00129 2.02427 A1 2.04506 -0.00042 0.00000 -0.00298 -0.00363 2.04143 A2 2.11281 0.00012 0.00000 -0.00508 -0.00579 2.10702 A3 2.07757 -0.00022 0.00000 0.00781 0.00778 2.08535 A4 1.34441 0.00043 0.00000 0.01475 0.01485 1.35926 A5 2.11370 -0.00044 0.00000 -0.00217 -0.00308 2.11062 A6 1.30890 0.00290 0.00000 0.03786 0.03796 1.34686 A7 1.34375 0.00265 0.00000 0.03120 0.03136 1.37511 A8 2.15436 0.00140 0.00000 0.02441 0.02440 2.17876 A9 2.15481 0.00099 0.00000 0.01203 0.01211 2.16692 A10 0.80321 -0.00075 0.00000 -0.00633 -0.00639 0.79681 A11 0.92621 -0.00141 0.00000 -0.01377 -0.01389 0.91232 A12 0.90928 -0.00178 0.00000 -0.01227 -0.01229 0.89700 A13 2.07010 0.00042 0.00000 0.00180 0.00175 2.07185 A14 2.13481 -0.00153 0.00000 -0.00893 -0.00979 2.12501 A15 1.77518 -0.00268 0.00000 -0.02050 -0.02052 1.75466 A16 2.01308 -0.00324 0.00000 -0.03069 -0.03065 1.98244 A17 2.06950 0.00057 0.00000 0.00135 0.00130 2.07080 A18 1.84698 0.00101 0.00000 0.01057 0.01056 1.85753 A19 1.42673 0.00136 0.00000 0.01451 0.01456 1.44129 A20 2.12291 -0.00010 0.00000 0.00017 0.00023 2.12314 A21 1.85538 0.00086 0.00000 0.00819 0.00817 1.86355 A22 1.41896 0.00159 0.00000 0.01615 0.01611 1.43507 A23 1.84139 -0.00404 0.00000 -0.03741 -0.03755 1.80384 A24 2.08071 -0.00450 0.00000 -0.04743 -0.04748 2.03323 A25 0.99630 -0.00253 0.00000 -0.01465 -0.01470 0.98160 A26 1.12500 -0.00270 0.00000 -0.02078 -0.02076 1.10424 A27 0.85819 -0.00177 0.00000 -0.01760 -0.01761 0.84057 A28 1.12765 -0.00265 0.00000 -0.02067 -0.02065 1.10700 A29 1.05166 -0.00259 0.00000 -0.02350 -0.02347 1.02819 A30 0.87269 -0.00243 0.00000 -0.02230 -0.02207 0.85062 A31 2.12033 0.00069 0.00000 -0.00567 -0.00668 2.11366 A32 2.10574 -0.00082 0.00000 -0.00300 -0.00385 2.10189 A33 2.07296 0.00286 0.00000 0.03196 0.03203 2.10499 A34 2.03970 -0.00078 0.00000 -0.00413 -0.00465 2.03505 A35 2.09652 -0.00027 0.00000 0.00930 0.00930 2.10582 A36 1.35957 0.00034 0.00000 0.01677 0.01683 1.37640 A37 2.23420 -0.00019 0.00000 0.00943 0.00926 2.24346 A38 1.41146 0.00092 0.00000 0.01677 0.01684 1.42830 A39 1.43758 0.00095 0.00000 0.01210 0.01215 1.44973 A40 0.89732 -0.00089 0.00000 -0.00636 -0.00657 0.89074 A41 0.89458 -0.00164 0.00000 -0.00794 -0.00809 0.88649 A42 0.81129 -0.00097 0.00000 -0.00759 -0.00770 0.80359 A43 0.82029 -0.00108 0.00000 -0.00981 -0.00991 0.81038 A44 0.90076 -0.00086 0.00000 -0.00778 -0.00798 0.89278 A45 2.06737 0.00010 0.00000 0.01053 0.01054 2.07791 A46 1.40265 0.00114 0.00000 0.01753 0.01758 1.42023 A47 0.90506 -0.00154 0.00000 -0.01049 -0.01061 0.89445 A48 1.32500 0.00085 0.00000 0.01942 0.01949 1.34449 A49 1.42521 0.00107 0.00000 0.01348 0.01353 1.43874 A50 2.09781 0.00254 0.00000 0.02680 0.02685 2.12466 A51 2.22846 0.00010 0.00000 0.00891 0.00875 2.23721 A52 2.04000 -0.00068 0.00000 -0.00361 -0.00414 2.03586 A53 2.12239 0.00050 0.00000 -0.00490 -0.00591 2.11648 A54 2.10763 -0.00066 0.00000 -0.00250 -0.00327 2.10436 A55 0.99182 -0.00248 0.00000 -0.01392 -0.01398 0.97784 A56 1.11604 -0.00250 0.00000 -0.01928 -0.01929 1.09675 A57 1.87634 0.00070 0.00000 0.00645 0.00644 1.88278 A58 1.77151 -0.00254 0.00000 -0.02183 -0.02187 1.74964 A59 0.86946 -0.00228 0.00000 -0.02194 -0.02171 0.84775 A60 1.11688 -0.00262 0.00000 -0.01923 -0.01923 1.09765 A61 1.03787 -0.00244 0.00000 -0.02144 -0.02143 1.01643 A62 1.44142 0.00148 0.00000 0.01461 0.01456 1.45598 A63 2.00644 -0.00309 0.00000 -0.03165 -0.03162 1.97482 A64 0.85181 -0.00182 0.00000 -0.01630 -0.01635 0.83545 A65 2.14533 -0.00020 0.00000 -0.00147 -0.00141 2.14391 A66 1.82981 -0.00411 0.00000 -0.03370 -0.03387 1.79594 A67 1.86144 0.00104 0.00000 0.00957 0.00958 1.87102 A68 2.05774 -0.00441 0.00000 -0.04227 -0.04237 2.01537 A69 1.44524 0.00130 0.00000 0.01294 0.01300 1.45823 A70 2.07067 0.00056 0.00000 0.00153 0.00148 2.07216 A71 2.13577 -0.00162 0.00000 -0.00902 -0.00987 2.12590 A72 2.06863 0.00055 0.00000 0.00199 0.00196 2.07058 A73 0.92019 -0.00144 0.00000 -0.01172 -0.01188 0.90831 A74 0.90655 -0.00201 0.00000 -0.01063 -0.01069 0.89586 A75 2.19182 0.00074 0.00000 0.02153 0.02148 2.21330 A76 0.79279 -0.00063 0.00000 -0.00374 -0.00383 0.78896 A77 2.05966 -0.00014 0.00000 0.01219 0.01216 2.07182 A78 1.34798 0.00239 0.00000 0.03401 0.03408 1.38206 A79 2.15098 0.00114 0.00000 0.01502 0.01509 2.16606 A80 1.33931 0.00028 0.00000 0.01654 0.01665 1.35596 A81 1.37802 0.00230 0.00000 0.02728 0.02743 1.40546 A82 2.11138 0.00044 0.00000 -0.00559 -0.00639 2.10499 A83 2.10957 -0.00065 0.00000 -0.00266 -0.00355 2.10602 A84 2.04587 -0.00059 0.00000 -0.00404 -0.00468 2.04118 D1 -3.08165 0.00173 0.00000 0.02932 0.02920 -3.05245 D2 0.20407 0.00600 0.00000 0.07639 0.07610 0.28017 D3 1.17553 0.00235 0.00000 0.03277 0.03268 1.20821 D4 1.56303 0.00140 0.00000 0.02599 0.02609 1.58912 D5 -0.10783 -0.00357 0.00000 -0.04429 -0.04430 -0.15213 D6 -3.10530 0.00070 0.00000 0.00278 0.00260 -3.10270 D7 -2.13383 -0.00295 0.00000 -0.04084 -0.04082 -2.17466 D8 -1.74634 -0.00389 0.00000 -0.04761 -0.04741 -1.79375 D9 1.54672 0.00039 0.00000 0.00482 0.00495 1.55166 D10 -1.45075 0.00466 0.00000 0.05189 0.05184 -1.39890 D11 -0.47929 0.00102 0.00000 0.00827 0.00842 -0.47086 D12 -0.09179 0.00007 0.00000 0.00149 0.00184 -0.08996 D13 2.55129 0.00045 0.00000 0.00397 0.00401 2.55531 D14 3.00979 0.00081 0.00000 0.00618 0.00626 3.01605 D15 -2.00769 0.00075 0.00000 0.00860 0.00864 -1.99906 D16 2.09192 0.00113 0.00000 0.01482 0.01490 2.10681 D17 2.06585 -0.00054 0.00000 -0.00454 -0.00454 2.06131 D18 2.52435 -0.00018 0.00000 -0.00233 -0.00229 2.52206 D19 -2.49314 -0.00024 0.00000 0.00009 0.00008 -2.49306 D20 1.60647 0.00014 0.00000 0.00631 0.00634 1.61282 D21 3.09480 -0.00017 0.00000 -0.00167 -0.00157 3.09322 D22 -2.72989 0.00019 0.00000 0.00054 0.00068 -2.72921 D23 -1.46419 0.00013 0.00000 0.00297 0.00305 -1.46114 D24 2.63542 0.00050 0.00000 0.00918 0.00931 2.64473 D25 1.98784 0.00196 0.00000 0.01837 0.01831 2.00615 D26 -0.22064 -0.00625 0.00000 -0.07867 -0.07835 -0.29898 D27 3.12664 -0.00087 0.00000 -0.00347 -0.00330 3.12334 D28 1.40602 -0.00355 0.00000 -0.03943 -0.03929 1.36673 D29 3.06504 -0.00197 0.00000 -0.03165 -0.03151 3.03353 D30 0.12913 0.00341 0.00000 0.04355 0.04353 0.17266 D31 -1.59149 0.00073 0.00000 0.00759 0.00754 -1.58394 D32 -1.15432 -0.00342 0.00000 -0.04589 -0.04554 -1.19985 D33 2.19295 0.00196 0.00000 0.02930 0.02951 2.22246 D34 0.47234 -0.00072 0.00000 -0.00665 -0.00648 0.46586 D35 -1.52980 -0.00260 0.00000 -0.04108 -0.04095 -1.57075 D36 1.81747 0.00277 0.00000 0.03411 0.03410 1.85157 D37 0.09686 0.00009 0.00000 -0.00184 -0.00189 0.09496 D38 -2.52368 0.00013 0.00000 0.00427 0.00422 -2.51945 D39 -1.45827 -0.00021 0.00000 -0.00052 -0.00055 -1.45882 D40 -2.03243 0.00099 0.00000 0.01123 0.01129 -2.02114 D41 1.55205 0.00115 0.00000 0.01768 0.01760 1.56965 D42 2.61745 0.00081 0.00000 0.01289 0.01282 2.63027 D43 2.04330 0.00201 0.00000 0.02464 0.02466 2.06796 D44 2.02381 0.00017 0.00000 0.00347 0.00356 2.02737 D45 3.08922 -0.00017 0.00000 -0.00132 -0.00122 3.08800 D46 2.51506 0.00103 0.00000 0.01043 0.01062 2.52569 D47 2.50357 0.00006 0.00000 0.00064 0.00084 2.50441 D48 -2.71421 -0.00028 0.00000 -0.00415 -0.00394 -2.71815 D49 2.99482 0.00092 0.00000 0.00761 0.00790 3.00272 D50 0.93934 -0.00043 0.00000 -0.01206 -0.01175 0.92759 D51 -2.41971 -0.00056 0.00000 -0.00498 -0.00490 -2.42462 D52 2.43772 0.00008 0.00000 -0.00105 -0.00098 2.43673 D53 3.13763 -0.00002 0.00000 0.00031 0.00031 3.13793 D54 -1.70478 -0.00059 0.00000 -0.00538 -0.00535 -1.71013 D55 -3.13054 0.00005 0.00000 -0.00145 -0.00143 -3.13197 D56 -2.43063 -0.00005 0.00000 -0.00009 -0.00014 -2.43077 D57 3.13890 0.00018 0.00000 0.00028 0.00030 3.13920 D58 1.71314 0.00082 0.00000 0.00422 0.00422 1.71736 D59 2.41305 0.00072 0.00000 0.00557 0.00551 2.41856 D60 -1.60736 -0.00018 0.00000 -0.00442 -0.00453 -1.61190 D61 -2.62627 -0.00082 0.00000 -0.00909 -0.00930 -2.63557 D62 -2.08942 -0.00140 0.00000 -0.01504 -0.01516 -2.10458 D63 2.49837 0.00029 0.00000 0.00005 0.00005 2.49842 D64 1.47947 -0.00034 0.00000 -0.00461 -0.00472 1.47475 D65 2.01631 -0.00092 0.00000 -0.01057 -0.01057 2.00574 D66 -2.06437 0.00048 0.00000 0.00492 0.00486 -2.05952 D67 -3.08328 -0.00015 0.00000 0.00025 0.00010 -3.08318 D68 -2.54643 -0.00073 0.00000 -0.00571 -0.00576 -2.55220 D69 -2.52333 0.00020 0.00000 0.00311 0.00303 -2.52031 D70 2.74094 -0.00043 0.00000 -0.00155 -0.00173 2.73921 D71 -3.00539 -0.00101 0.00000 -0.00751 -0.00759 -3.01299 D72 -2.51150 -0.00122 0.00000 -0.01092 -0.01113 -2.52263 D73 -2.99232 -0.00104 0.00000 -0.00739 -0.00771 -3.00003 D74 -2.05253 -0.00208 0.00000 -0.02242 -0.02251 -2.07504 D75 2.02033 -0.00098 0.00000 -0.01031 -0.01039 2.00994 D76 -2.01924 -0.00027 0.00000 -0.00367 -0.00378 -2.02302 D77 -2.50006 -0.00009 0.00000 -0.00014 -0.00036 -2.50042 D78 -1.56027 -0.00113 0.00000 -0.01517 -0.01516 -1.57543 D79 2.51259 -0.00003 0.00000 -0.00306 -0.00304 2.50955 D80 -3.07891 -0.00013 0.00000 -0.00002 -0.00014 -3.07905 D81 2.72345 0.00005 0.00000 0.00351 0.00328 2.72673 D82 -2.61994 -0.00099 0.00000 -0.01152 -0.01152 -2.63146 D83 1.45292 0.00011 0.00000 0.00059 0.00060 1.45352 D84 1.98676 0.00197 0.00000 0.02004 0.01995 2.00671 D85 0.92703 -0.00025 0.00000 -0.01232 -0.01201 0.91502 D86 -0.45959 0.00058 0.00000 0.00529 0.00518 -0.45441 D87 -0.08414 -0.00018 0.00000 0.00116 0.00122 -0.08292 D88 1.61471 -0.00090 0.00000 -0.00738 -0.00735 1.60736 D89 -1.38824 0.00337 0.00000 0.03915 0.03900 -1.34924 D90 1.13871 0.00361 0.00000 0.04488 0.04458 1.18329 D91 1.51416 0.00284 0.00000 0.04074 0.04062 1.55478 D92 -3.07017 0.00213 0.00000 0.03220 0.03206 -3.03812 D93 0.21006 0.00640 0.00000 0.07873 0.07841 0.28847 D94 -2.18196 -0.00216 0.00000 -0.02969 -0.02983 -2.21180 D95 -1.80651 -0.00292 0.00000 -0.03382 -0.03379 -1.84031 D96 -0.10766 -0.00364 0.00000 -0.04236 -0.04236 -0.15002 D97 -3.11061 0.00063 0.00000 0.00417 0.00399 -3.10662 D98 0.47956 -0.00102 0.00000 -0.00872 -0.00883 0.47072 D99 -1.16477 -0.00244 0.00000 -0.03707 -0.03694 -1.20171 D100 2.17560 0.00246 0.00000 0.03720 0.03721 2.21282 D101 0.09275 -0.00003 0.00000 -0.00144 -0.00177 0.09098 D102 -1.55158 -0.00146 0.00000 -0.02980 -0.02988 -1.58146 D103 1.78880 0.00344 0.00000 0.04447 0.04428 1.83308 D104 1.43393 -0.00461 0.00000 -0.04863 -0.04859 1.38533 D105 -0.21040 -0.00604 0.00000 -0.07699 -0.07670 -0.28710 D106 3.12997 -0.00114 0.00000 -0.00272 -0.00255 3.12743 D107 -1.56918 -0.00035 0.00000 -0.00212 -0.00225 -1.57143 D108 3.06967 -0.00178 0.00000 -0.03048 -0.03036 3.03932 D109 0.12686 0.00312 0.00000 0.04380 0.04380 0.17066 Item Value Threshold Converged? Maximum Force 0.012271 0.000450 NO RMS Force 0.002376 0.000300 NO Maximum Displacement 0.073568 0.001800 NO RMS Displacement 0.013168 0.001200 NO Predicted change in Energy=-1.237550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753932 -2.092507 0.040735 2 1 0 0.704089 -3.159791 0.097162 3 1 0 -0.169464 -1.557871 0.130656 4 6 0 1.960951 -1.439458 0.133917 5 1 0 1.966165 -0.364538 0.156790 6 6 0 3.159154 -2.103102 -0.024213 7 1 0 3.213871 -3.170586 0.045547 8 1 0 4.087948 -1.569512 0.036228 9 6 0 0.618700 -2.120064 -1.970554 10 1 0 0.561252 -1.052122 -2.013412 11 1 0 -0.310145 -2.654163 -2.020556 12 6 0 1.815059 -2.778595 -2.142734 13 1 0 1.811765 -3.852753 -2.188093 14 6 0 3.024851 -2.125274 -2.043413 15 1 0 3.072745 -1.057061 -2.089954 16 1 0 3.945543 -2.658430 -2.168047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069937 0.000000 3 H 1.070785 1.824929 0.000000 4 C 1.375519 2.130868 2.133706 0.000000 5 H 2.113966 3.067544 2.446557 1.075176 0.000000 6 C 2.406122 2.675569 3.376531 1.378810 2.116268 7 H 2.685811 2.510335 3.749006 2.138789 3.072954 8 H 3.374790 3.739412 4.258476 2.133207 2.443044 9 C 2.016018 2.315983 2.313514 2.587211 3.069711 10 H 2.310638 2.986168 2.320939 2.592337 2.675132 11 H 2.386763 2.401888 2.418545 3.357848 3.894202 12 C 2.522745 2.529169 3.255273 2.645319 3.337411 13 H 3.030701 2.632400 3.816851 3.352309 4.205943 14 C 3.082502 3.322382 3.905403 2.518530 3.010299 15 H 3.314947 3.849088 3.961545 2.515535 2.598455 16 H 3.922419 3.986171 4.840305 3.274681 3.818998 6 7 8 9 10 6 C 0.000000 7 H 1.071159 0.000000 8 H 1.072860 1.824153 0.000000 9 C 3.200381 3.450097 4.045487 0.000000 10 H 3.436651 3.970339 4.111728 1.070344 0.000000 11 H 4.040433 4.117544 4.974943 1.072621 1.823710 12 C 2.598272 2.626576 3.372801 1.376439 2.137631 13 H 3.091782 2.724041 3.916861 2.114933 3.072106 14 C 2.023783 2.343535 2.400823 2.407260 2.687355 15 H 2.317101 3.007868 2.411202 2.677044 2.512663 16 H 2.350069 2.386974 2.462692 3.375904 3.749342 11 12 13 14 15 11 H 0.000000 12 C 2.132347 0.000000 13 H 2.442784 1.075121 0.000000 14 C 3.376751 1.378511 2.115821 0.000000 15 H 3.741590 2.132660 3.068485 1.070298 0.000000 16 H 4.258246 2.134021 2.445367 1.071197 1.825448 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 0.692718 -1.347110 0.280814 2 1 0 0.831426 -1.131183 1.319516 3 1 0 1.465595 -1.905498 -0.206469 4 6 0 -0.532646 -1.165577 -0.317165 5 1 0 -0.658178 -1.470551 -1.340510 6 6 0 -1.524265 -0.412033 0.274427 7 1 0 -1.487584 -0.169947 1.317227 8 1 0 -2.466514 -0.270572 -0.218711 9 6 0 1.521597 0.406496 -0.268875 10 1 0 1.478049 0.139282 -1.304412 11 1 0 2.460314 0.255834 0.227740 12 6 0 0.536050 1.170550 0.313794 13 1 0 0.667539 1.496090 1.329972 14 6 0 -0.694064 1.347538 -0.282686 15 1 0 -0.834493 1.121830 -1.319448 16 1 0 -1.452494 1.935537 0.193237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363655 4.3255954 2.6284393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9388931293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.596287301 A.U. after 12 cycles Convg = 0.3663D-08 -V/T = 2.0004 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 -0.001467515 0.007502593 -0.014763954 2 1 -0.001689098 -0.000003256 0.013878911 3 1 -0.001516907 -0.000556609 0.011809940 4 6 0.000211868 0.003075751 0.053564656 5 1 0.000226799 -0.000001938 0.000589384 6 6 -0.006435194 0.007700936 -0.017549423 7 1 0.001075617 0.000553876 0.011373364 8 1 0.000968077 -0.001105690 0.005785369 9 6 0.005821769 -0.007540840 0.016833385 10 1 -0.001361132 -0.000004364 -0.013566808 11 1 -0.001130847 0.001086829 -0.006803976 12 6 0.001857647 -0.002804464 -0.052606316 13 1 -0.000256685 0.000000364 -0.000410204 14 6 0.000595725 -0.008610834 0.015190422 15 1 0.001734004 -0.000183669 -0.013762899 16 1 0.001365873 0.000891316 -0.009561851 ------------------------------------------------------------------- Cartesian Forces: Max 0.053564656 RMS 0.012948422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009222217 RMS 0.001849035 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 --- -0.03589 0.00378 0.00604 0.00683 0.00843 Eigenvalues --- 0.00855 0.01119 0.01201 0.01266 0.01325 Eigenvalues --- 0.01384 0.01403 0.01507 0.01593 0.01650 Eigenvalues --- 0.01664 0.01828 0.01999 0.02596 0.03145 Eigenvalues --- 0.03215 0.03377 0.03406 0.04728 0.05698 Eigenvalues --- 0.05997 0.06295 0.07073 0.18040 0.21785 Eigenvalues --- 0.22128 0.25578 0.25791 0.27303 0.27648 Eigenvalues --- 0.28335 0.30926 0.31412 0.31744 0.32607 Eigenvalues --- 0.39036 0.39108 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.29315 -0.28661 -0.18249 0.18011 0.16419 D106 D5 D109 R23 R25 1 0.15356 0.14742 0.13682 -0.13164 -0.12961 RFO step: Lambda0=2.755042122D-07 Lambda=-2.00511113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.01309224 RMS(Int)= 0.00033890 Iteration 2 RMS(Cart)= 0.00020087 RMS(Int)= 0.00025884 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02189 0.00003 0.00000 0.00082 0.00068 2.02256 R2 2.02349 -0.00038 0.00000 0.00167 0.00184 2.02533 R3 2.59935 -0.00047 0.00000 0.00434 0.00419 2.60354 R4 3.80972 0.00100 0.00000 -0.00075 -0.00082 3.80890 R5 4.36647 0.00171 0.00000 0.02924 0.02927 4.39574 R6 4.51033 0.00220 0.00000 0.02785 0.02760 4.53793 R7 4.76730 0.00603 0.00000 0.07348 0.07337 4.84066 R8 4.37657 0.00137 0.00000 0.02545 0.02532 4.40189 R9 4.77944 0.00653 0.00000 0.09965 0.09992 4.87936 R10 4.37191 0.00494 0.00000 0.06694 0.06668 4.43859 R11 2.03179 0.00001 0.00000 0.00002 0.00002 2.03181 R12 2.60557 -0.00130 0.00000 0.00288 0.00319 2.60877 R13 4.88912 0.00282 0.00000 0.03552 0.03531 4.92443 R14 4.89881 0.00379 0.00000 0.06352 0.06403 4.96284 R15 4.99893 0.00922 0.00000 0.11260 0.11269 5.11161 R16 4.75933 0.00573 0.00000 0.07218 0.07201 4.83134 R17 4.75367 0.00643 0.00000 0.10082 0.10113 4.85481 R18 2.02420 0.00006 0.00000 0.00050 0.00049 2.02469 R19 2.02741 -0.00023 0.00000 0.00114 0.00124 2.02865 R20 4.91002 0.00230 0.00000 0.03011 0.02991 4.93993 R21 3.82440 0.00061 0.00000 -0.00806 -0.00814 3.81626 R22 4.37869 0.00107 0.00000 0.02169 0.02153 4.40021 R23 4.44099 0.00399 0.00000 0.04958 0.04937 4.49036 R24 4.96351 0.00293 0.00000 0.05228 0.05276 5.01627 R25 4.42864 0.00087 0.00000 0.01579 0.01583 4.44447 R26 4.53690 0.00168 0.00000 0.01874 0.01849 4.55539 R27 2.02266 0.00002 0.00000 0.00074 0.00073 2.02339 R28 2.02696 -0.00020 0.00000 0.00117 0.00129 2.02825 R29 2.60109 -0.00065 0.00000 0.00371 0.00392 2.60502 R30 2.03168 0.00002 0.00000 -0.00001 -0.00001 2.03168 R31 2.60501 -0.00100 0.00000 0.00348 0.00335 2.60836 R32 2.02257 0.00006 0.00000 0.00073 0.00059 2.02316 R33 2.02427 -0.00035 0.00000 0.00166 0.00178 2.02605 A1 2.04143 -0.00039 0.00000 -0.00567 -0.00654 2.03490 A2 2.10702 -0.00016 0.00000 -0.00692 -0.00777 2.09925 A3 2.08535 0.00006 0.00000 0.01128 0.01127 2.09662 A4 1.35926 0.00057 0.00000 0.01776 0.01791 1.37717 A5 2.11062 -0.00034 0.00000 -0.00360 -0.00464 2.10598 A6 1.34686 0.00241 0.00000 0.03934 0.03949 1.38635 A7 1.37511 0.00212 0.00000 0.03309 0.03329 1.40840 A8 2.17876 0.00131 0.00000 0.02723 0.02723 2.20599 A9 2.16692 0.00079 0.00000 0.01298 0.01302 2.17994 A10 0.79681 -0.00055 0.00000 -0.00649 -0.00657 0.79024 A11 0.91232 -0.00106 0.00000 -0.01315 -0.01330 0.89903 A12 0.89700 -0.00121 0.00000 -0.01089 -0.01095 0.88605 A13 2.07185 0.00022 0.00000 0.00048 0.00045 2.07230 A14 2.12501 -0.00106 0.00000 -0.00824 -0.00910 2.11591 A15 1.75466 -0.00183 0.00000 -0.01986 -0.01989 1.73477 A16 1.98244 -0.00235 0.00000 -0.03028 -0.03024 1.95219 A17 2.07080 0.00030 0.00000 0.00029 0.00028 2.07108 A18 1.85753 0.00078 0.00000 0.01063 0.01061 1.86814 A19 1.44129 0.00106 0.00000 0.01466 0.01471 1.45601 A20 2.12314 -0.00003 0.00000 0.00074 0.00077 2.12391 A21 1.86355 0.00063 0.00000 0.00846 0.00842 1.87197 A22 1.43507 0.00117 0.00000 0.01615 0.01611 1.45117 A23 1.80384 -0.00296 0.00000 -0.03468 -0.03482 1.76903 A24 2.03323 -0.00342 0.00000 -0.04520 -0.04525 1.98798 A25 0.98160 -0.00160 0.00000 -0.01279 -0.01286 0.96874 A26 1.10424 -0.00181 0.00000 -0.01887 -0.01887 1.08536 A27 0.84057 -0.00132 0.00000 -0.01723 -0.01725 0.82332 A28 1.10700 -0.00180 0.00000 -0.01933 -0.01933 1.08767 A29 1.02819 -0.00182 0.00000 -0.02217 -0.02213 1.00605 A30 0.85062 -0.00168 0.00000 -0.02095 -0.02076 0.82986 A31 2.11366 0.00009 0.00000 -0.00828 -0.00932 2.10433 A32 2.10189 -0.00054 0.00000 -0.00328 -0.00416 2.09773 A33 2.10499 0.00226 0.00000 0.03065 0.03071 2.13570 A34 2.03505 -0.00059 0.00000 -0.00630 -0.00688 2.02817 A35 2.10582 0.00005 0.00000 0.01057 0.01061 2.11642 A36 1.37640 0.00054 0.00000 0.01811 0.01821 1.39461 A37 2.24346 0.00012 0.00000 0.01058 0.01042 2.25388 A38 1.42830 0.00086 0.00000 0.01760 0.01766 1.44596 A39 1.44973 0.00074 0.00000 0.01307 0.01312 1.46285 A40 0.89074 -0.00059 0.00000 -0.00660 -0.00682 0.88392 A41 0.88649 -0.00101 0.00000 -0.00748 -0.00761 0.87888 A42 0.80359 -0.00069 0.00000 -0.00829 -0.00840 0.79519 A43 0.81038 -0.00080 0.00000 -0.01001 -0.01014 0.80025 A44 0.89278 -0.00061 0.00000 -0.00734 -0.00755 0.88524 A45 2.07791 0.00031 0.00000 0.01388 0.01393 2.09184 A46 1.42023 0.00101 0.00000 0.01912 0.01920 1.43943 A47 0.89445 -0.00102 0.00000 -0.00954 -0.00968 0.88477 A48 1.34449 0.00090 0.00000 0.02230 0.02245 1.36694 A49 1.43874 0.00086 0.00000 0.01552 0.01560 1.45434 A50 2.12466 0.00197 0.00000 0.02650 0.02653 2.15119 A51 2.23721 0.00028 0.00000 0.01160 0.01145 2.24866 A52 2.03586 -0.00053 0.00000 -0.00569 -0.00636 2.02949 A53 2.11648 0.00000 0.00000 -0.00804 -0.00918 2.10729 A54 2.10436 -0.00046 0.00000 -0.00312 -0.00400 2.10036 A55 0.97784 -0.00157 0.00000 -0.01211 -0.01220 0.96564 A56 1.09675 -0.00169 0.00000 -0.01765 -0.01768 1.07907 A57 1.88278 0.00051 0.00000 0.00625 0.00623 1.88901 A58 1.74964 -0.00180 0.00000 -0.02005 -0.02011 1.72953 A59 0.84775 -0.00161 0.00000 -0.02044 -0.02027 0.82748 A60 1.09765 -0.00175 0.00000 -0.01756 -0.01759 1.08006 A61 1.01643 -0.00170 0.00000 -0.01997 -0.01997 0.99646 A62 1.45598 0.00108 0.00000 0.01398 0.01394 1.46992 A63 1.97482 -0.00230 0.00000 -0.03005 -0.03004 1.94478 A64 0.83545 -0.00132 0.00000 -0.01616 -0.01620 0.81925 A65 2.14391 -0.00012 0.00000 -0.00142 -0.00138 2.14254 A66 1.79594 -0.00292 0.00000 -0.03238 -0.03254 1.76340 A67 1.87102 0.00078 0.00000 0.00934 0.00934 1.88036 A68 2.01537 -0.00326 0.00000 -0.04131 -0.04140 1.97397 A69 1.45823 0.00099 0.00000 0.01292 0.01296 1.47120 A70 2.07216 0.00029 0.00000 0.00029 0.00026 2.07241 A71 2.12590 -0.00112 0.00000 -0.00850 -0.00935 2.11656 A72 2.07058 0.00030 0.00000 0.00096 0.00093 2.07151 A73 0.90831 -0.00103 0.00000 -0.01178 -0.01195 0.89636 A74 0.89586 -0.00128 0.00000 -0.01002 -0.01009 0.88577 A75 2.21330 0.00086 0.00000 0.02152 0.02148 2.23477 A76 0.78896 -0.00043 0.00000 -0.00451 -0.00461 0.78435 A77 2.07182 0.00019 0.00000 0.01423 0.01423 2.08604 A78 1.38206 0.00203 0.00000 0.03352 0.03361 1.41567 A79 2.16606 0.00093 0.00000 0.01469 0.01475 2.18081 A80 1.35596 0.00052 0.00000 0.01865 0.01880 1.37476 A81 1.40546 0.00181 0.00000 0.02712 0.02727 1.43273 A82 2.10499 -0.00002 0.00000 -0.00717 -0.00803 2.09696 A83 2.10602 -0.00044 0.00000 -0.00329 -0.00417 2.10185 A84 2.04118 -0.00049 0.00000 -0.00696 -0.00770 2.03348 D1 -3.05245 0.00157 0.00000 0.03394 0.03379 -3.01865 D2 0.28017 0.00485 0.00000 0.07934 0.07903 0.35921 D3 1.20821 0.00197 0.00000 0.03716 0.03702 1.24524 D4 1.58912 0.00137 0.00000 0.03132 0.03132 1.62044 D5 -0.15213 -0.00289 0.00000 -0.04655 -0.04650 -0.19863 D6 -3.10270 0.00040 0.00000 -0.00115 -0.00126 -3.10396 D7 -2.17466 -0.00249 0.00000 -0.04333 -0.04327 -2.21793 D8 -1.79375 -0.00308 0.00000 -0.04917 -0.04898 -1.84273 D9 1.55166 0.00036 0.00000 0.00586 0.00601 1.55767 D10 -1.39890 0.00365 0.00000 0.05125 0.05125 -1.34765 D11 -0.47086 0.00076 0.00000 0.00907 0.00924 -0.46162 D12 -0.08996 0.00017 0.00000 0.00323 0.00353 -0.08642 D13 2.55531 0.00036 0.00000 0.00342 0.00346 2.55877 D14 3.01605 0.00059 0.00000 0.00517 0.00523 3.02128 D15 -1.99906 0.00064 0.00000 0.00828 0.00830 -1.99076 D16 2.10681 0.00100 0.00000 0.01480 0.01487 2.12168 D17 2.06131 -0.00040 0.00000 -0.00340 -0.00337 2.05794 D18 2.52206 -0.00016 0.00000 -0.00165 -0.00160 2.52045 D19 -2.49306 -0.00011 0.00000 0.00145 0.00146 -2.49159 D20 1.61282 0.00024 0.00000 0.00797 0.00804 1.62085 D21 3.09322 -0.00014 0.00000 -0.00138 -0.00127 3.09195 D22 -2.72921 0.00010 0.00000 0.00037 0.00049 -2.72872 D23 -1.46114 0.00015 0.00000 0.00348 0.00356 -1.45758 D24 2.64473 0.00051 0.00000 0.01000 0.01013 2.65486 D25 2.00615 0.00141 0.00000 0.01569 0.01568 2.02182 D26 -0.29898 -0.00501 0.00000 -0.07924 -0.07888 -0.37786 D27 3.12334 -0.00051 0.00000 -0.00294 -0.00282 3.12052 D28 1.36673 -0.00274 0.00000 -0.04012 -0.04004 1.32670 D29 3.03353 -0.00172 0.00000 -0.03389 -0.03369 2.99984 D30 0.17266 0.00277 0.00000 0.04241 0.04238 0.21503 D31 -1.58394 0.00055 0.00000 0.00523 0.00515 -1.57879 D32 -1.19985 -0.00275 0.00000 -0.04589 -0.04551 -1.24536 D33 2.22246 0.00174 0.00000 0.03041 0.03056 2.25302 D34 0.46586 -0.00048 0.00000 -0.00677 -0.00667 0.45919 D35 -1.57075 -0.00228 0.00000 -0.04239 -0.04214 -1.61289 D36 1.85157 0.00222 0.00000 0.03391 0.03393 1.88550 D37 0.09496 0.00000 0.00000 -0.00327 -0.00329 0.09167 D38 -2.51945 0.00019 0.00000 0.00621 0.00618 -2.51327 D39 -1.45882 -0.00013 0.00000 0.00049 0.00044 -1.45838 D40 -2.02114 0.00083 0.00000 0.01159 0.01165 -2.00950 D41 1.56965 0.00103 0.00000 0.01902 0.01899 1.58864 D42 2.63027 0.00071 0.00000 0.01330 0.01326 2.64353 D43 2.06796 0.00167 0.00000 0.02440 0.02446 2.09241 D44 2.02737 0.00021 0.00000 0.00500 0.00510 2.03247 D45 3.08800 -0.00011 0.00000 -0.00073 -0.00064 3.08736 D46 2.52569 0.00085 0.00000 0.01037 0.01056 2.53624 D47 2.50441 0.00010 0.00000 0.00213 0.00231 2.50672 D48 -2.71815 -0.00021 0.00000 -0.00359 -0.00343 -2.72158 D49 3.00272 0.00074 0.00000 0.00751 0.00777 3.01049 D50 0.92759 -0.00044 0.00000 -0.01245 -0.01211 0.91548 D51 -2.42462 -0.00036 0.00000 -0.00364 -0.00357 -2.42818 D52 2.43673 0.00001 0.00000 -0.00098 -0.00095 2.43578 D53 3.13793 0.00000 0.00000 0.00055 0.00054 3.13848 D54 -1.71013 -0.00039 0.00000 -0.00419 -0.00414 -1.71427 D55 -3.13197 -0.00002 0.00000 -0.00154 -0.00152 -3.13349 D56 -2.43077 -0.00003 0.00000 0.00000 -0.00003 -2.43079 D57 3.13920 0.00010 0.00000 0.00049 0.00050 3.13969 D58 1.71736 0.00047 0.00000 0.00314 0.00311 1.72047 D59 2.41856 0.00046 0.00000 0.00468 0.00461 2.42317 D60 -1.61190 -0.00023 0.00000 -0.00713 -0.00725 -1.61915 D61 -2.63557 -0.00068 0.00000 -0.01075 -0.01094 -2.64651 D62 -2.10458 -0.00114 0.00000 -0.01614 -0.01623 -2.12081 D63 2.49842 0.00015 0.00000 -0.00153 -0.00155 2.49687 D64 1.47475 -0.00030 0.00000 -0.00515 -0.00524 1.46951 D65 2.00574 -0.00077 0.00000 -0.01054 -0.01053 1.99521 D66 -2.05952 0.00038 0.00000 0.00354 0.00347 -2.05605 D67 -3.08318 -0.00007 0.00000 -0.00008 -0.00023 -3.08341 D68 -2.55220 -0.00053 0.00000 -0.00547 -0.00552 -2.55772 D69 -2.52031 0.00019 0.00000 0.00186 0.00179 -2.51852 D70 2.73921 -0.00026 0.00000 -0.00175 -0.00190 2.73731 D71 -3.01299 -0.00072 0.00000 -0.00715 -0.00720 -3.02018 D72 -2.52263 -0.00096 0.00000 -0.01095 -0.01114 -2.53376 D73 -3.00003 -0.00080 0.00000 -0.00763 -0.00790 -3.00793 D74 -2.07504 -0.00166 0.00000 -0.02306 -0.02314 -2.09817 D75 2.00994 -0.00079 0.00000 -0.01038 -0.01044 1.99950 D76 -2.02302 -0.00027 0.00000 -0.00523 -0.00533 -2.02835 D77 -2.50042 -0.00012 0.00000 -0.00191 -0.00210 -2.50252 D78 -1.57543 -0.00097 0.00000 -0.01733 -0.01734 -1.59276 D79 2.50955 -0.00010 0.00000 -0.00466 -0.00464 2.50491 D80 -3.07905 -0.00008 0.00000 -0.00052 -0.00063 -3.07968 D81 2.72673 0.00008 0.00000 0.00280 0.00261 2.72934 D82 -2.63146 -0.00078 0.00000 -0.01262 -0.01263 -2.64409 D83 1.45352 0.00009 0.00000 0.00005 0.00007 1.45358 D84 2.00671 0.00145 0.00000 0.01682 0.01675 2.02346 D85 0.91502 -0.00033 0.00000 -0.01121 -0.01090 0.90412 D86 -0.45441 0.00039 0.00000 0.00584 0.00575 -0.44866 D87 -0.08292 -0.00006 0.00000 0.00242 0.00246 -0.08046 D88 1.60736 -0.00064 0.00000 -0.00625 -0.00618 1.60119 D89 -1.34924 0.00263 0.00000 0.03926 0.03916 -1.31008 D90 1.18329 0.00287 0.00000 0.04772 0.04734 1.23064 D91 1.55478 0.00242 0.00000 0.04430 0.04406 1.59884 D92 -3.03812 0.00185 0.00000 0.03563 0.03542 -3.00270 D93 0.28847 0.00512 0.00000 0.08114 0.08076 0.36922 D94 -2.21180 -0.00187 0.00000 -0.03226 -0.03237 -2.24417 D95 -1.84031 -0.00233 0.00000 -0.03567 -0.03566 -1.87596 D96 -0.15002 -0.00290 0.00000 -0.04434 -0.04430 -0.19432 D97 -3.10662 0.00037 0.00000 0.00117 0.00104 -3.10558 D98 0.47072 -0.00076 0.00000 -0.00915 -0.00928 0.46144 D99 -1.20171 -0.00208 0.00000 -0.03929 -0.03913 -1.24085 D100 2.21282 0.00211 0.00000 0.03693 0.03691 2.24973 D101 0.09098 -0.00014 0.00000 -0.00311 -0.00339 0.08759 D102 -1.58146 -0.00147 0.00000 -0.03326 -0.03324 -1.61469 D103 1.83308 0.00272 0.00000 0.04296 0.04280 1.87588 D104 1.38533 -0.00354 0.00000 -0.04874 -0.04873 1.33661 D105 -0.28710 -0.00486 0.00000 -0.07888 -0.07858 -0.36568 D106 3.12743 -0.00067 0.00000 -0.00266 -0.00253 3.12489 D107 -1.57143 -0.00027 0.00000 -0.00320 -0.00334 -1.57477 D108 3.03932 -0.00159 0.00000 -0.03334 -0.03319 3.00613 D109 0.17066 0.00260 0.00000 0.04288 0.04285 0.21351 Item Value Threshold Converged? Maximum Force 0.009222 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.073477 0.001800 NO RMS Displacement 0.013135 0.001200 NO Predicted change in Energy=-9.661522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748527 -2.084462 0.045432 2 1 0 0.700929 -3.150716 0.125230 3 1 0 -0.174202 -1.552710 0.165752 4 6 0 1.956154 -1.432143 0.164917 5 1 0 1.962275 -0.357415 0.195673 6 6 0 3.150684 -2.095807 -0.031108 7 1 0 3.203306 -3.161915 0.061517 8 1 0 4.081432 -1.566649 0.047206 9 6 0 0.627105 -2.127393 -1.966034 10 1 0 0.571822 -1.060357 -2.035636 11 1 0 -0.303796 -2.657053 -2.035754 12 6 0 1.820269 -2.786101 -2.172835 13 1 0 1.815850 -3.860004 -2.223722 14 6 0 3.030072 -2.133699 -2.046624 15 1 0 3.075484 -1.066462 -2.118372 16 1 0 3.950503 -2.662941 -2.195583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070295 0.000000 3 H 1.071759 1.822394 0.000000 4 C 1.377737 2.128533 2.133765 0.000000 5 H 2.116234 3.065695 2.448297 1.075185 0.000000 6 C 2.403403 2.671810 3.374697 1.380499 2.117959 7 H 2.680878 2.503213 3.742723 2.134992 3.069752 8 H 3.372890 3.734053 4.257308 2.132781 2.444404 9 C 2.015585 2.329382 2.348801 2.605896 3.096526 10 H 2.326125 3.009254 2.375936 2.626220 2.721438 11 H 2.401371 2.433727 2.466373 3.383893 3.924625 12 C 2.561569 2.582047 3.311821 2.704949 3.395366 13 H 3.072586 2.695127 3.872144 3.408781 4.259465 14 C 3.095896 3.343079 3.936944 2.556637 3.053403 15 H 3.336630 3.875096 4.001765 2.569053 2.663979 16 H 3.950878 4.022912 4.880749 3.326297 3.871253 6 7 8 9 10 6 C 0.000000 7 H 1.071417 0.000000 8 H 1.073514 1.821040 0.000000 9 C 3.180155 3.437733 4.037318 0.000000 10 H 3.426488 3.967280 4.112411 1.070732 0.000000 11 H 4.033242 4.117427 4.975734 1.073303 1.821029 12 C 2.614097 2.654497 3.395364 1.378515 2.134394 13 H 3.114760 2.763092 3.943279 2.116945 3.069366 14 C 2.019477 2.351913 2.410607 2.404326 2.682383 15 H 2.328492 3.026413 2.439640 2.672703 2.505037 16 H 2.376195 2.429358 2.499820 3.374089 3.742906 11 12 13 14 15 11 H 0.000000 12 C 2.132393 0.000000 13 H 2.444448 1.075116 0.000000 14 C 3.374714 1.380283 2.117977 0.000000 15 H 3.735819 2.129716 3.066211 1.070610 0.000000 16 H 4.257304 2.133912 2.447549 1.072137 1.822186 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 0.588038 -1.404729 0.277232 2 1 0 0.735643 -1.215876 1.320342 3 1 0 1.299897 -2.048953 -0.199106 4 6 0 -0.633167 -1.152148 -0.308447 5 1 0 -0.790493 -1.456520 -1.327579 6 6 0 -1.541171 -0.289923 0.272823 7 1 0 -1.489139 -0.068523 1.319823 8 1 0 -2.480072 -0.090274 -0.207843 9 6 0 1.539166 0.286612 -0.268023 10 1 0 1.479838 0.043976 -1.309213 11 1 0 2.474697 0.079623 0.215624 12 6 0 0.636231 1.156232 0.305362 13 1 0 0.800287 1.478475 1.317845 14 6 0 -0.589740 1.403945 -0.278431 15 1 0 -0.738852 1.206948 -1.320142 16 1 0 -1.287948 2.071188 0.187155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6071386 4.2812335 2.5959321 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.0860925260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.605962440 A.U. after 13 cycles Convg = 0.5774D-08 -V/T = 2.0007 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 -0.001304558 0.006041545 -0.011985549 2 1 -0.001666135 -0.000098408 0.011075136 3 1 -0.001137022 -0.000706642 0.008912832 4 6 0.000078200 0.001310825 0.039239758 5 1 0.000146581 0.000001898 0.000675937 6 6 -0.004293995 0.006068998 -0.013875963 7 1 0.001221419 0.000404568 0.009012182 8 1 0.000787951 -0.001103016 0.004482203 9 6 0.004122507 -0.006091445 0.013036082 10 1 -0.001425840 -0.000042593 -0.010699763 11 1 -0.000887690 0.001088683 -0.005257301 12 6 0.000815742 -0.001151834 -0.038448186 13 1 -0.000172056 -0.000010207 -0.000461064 14 6 0.000959299 -0.006581734 0.012545159 15 1 0.001700803 -0.000039007 -0.011034042 16 1 0.001054794 0.000908370 -0.007217422 ------------------------------------------------------------------- Cartesian Forces: Max 0.039239758 RMS 0.009697585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006551059 RMS 0.001373421 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 --- -0.03576 0.00377 0.00604 0.00691 0.00837 Eigenvalues --- 0.00852 0.01164 0.01201 0.01263 0.01321 Eigenvalues --- 0.01377 0.01398 0.01498 0.01589 0.01631 Eigenvalues --- 0.01648 0.01821 0.01992 0.02582 0.03124 Eigenvalues --- 0.03169 0.03357 0.03389 0.04717 0.05662 Eigenvalues --- 0.05920 0.06236 0.06965 0.17950 0.21731 Eigenvalues --- 0.22087 0.25551 0.25763 0.27141 0.27600 Eigenvalues --- 0.28247 0.30882 0.31312 0.31679 0.32548 Eigenvalues --- 0.39035 0.39105 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.29520 -0.28877 -0.18326 0.18158 0.16227 D106 D5 D109 R23 R25 1 0.15180 0.14527 0.13587 -0.13202 -0.12953 RFO step: Lambda0=8.755296551D-07 Lambda=-1.38757144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.01305554 RMS(Int)= 0.00034719 Iteration 2 RMS(Cart)= 0.00020305 RMS(Int)= 0.00026680 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02256 0.00012 0.00000 0.00158 0.00151 2.02407 R2 2.02533 -0.00020 0.00000 0.00206 0.00226 2.02759 R3 2.60354 -0.00001 0.00000 0.00604 0.00592 2.60947 R4 3.80890 0.00055 0.00000 -0.00423 -0.00432 3.80459 R5 4.39574 0.00139 0.00000 0.03132 0.03138 4.42712 R6 4.53793 0.00157 0.00000 0.02727 0.02703 4.56496 R7 4.84066 0.00431 0.00000 0.06803 0.06788 4.90855 R8 4.40189 0.00118 0.00000 0.02820 0.02811 4.43000 R9 4.87936 0.00506 0.00000 0.10341 0.10365 4.98301 R10 4.43859 0.00357 0.00000 0.06379 0.06354 4.50213 R11 2.03181 0.00002 0.00000 0.00016 0.00016 2.03196 R12 2.60877 -0.00043 0.00000 0.00412 0.00437 2.61313 R13 4.92443 0.00213 0.00000 0.03467 0.03442 4.95885 R14 4.96284 0.00315 0.00000 0.07096 0.07144 5.03427 R15 5.11161 0.00655 0.00000 0.10637 0.10646 5.21807 R16 4.83134 0.00416 0.00000 0.06847 0.06828 4.89962 R17 4.85481 0.00507 0.00000 0.10551 0.10578 4.96058 R18 2.02469 0.00011 0.00000 0.00115 0.00116 2.02585 R19 2.02865 -0.00010 0.00000 0.00123 0.00134 2.02999 R20 4.93993 0.00180 0.00000 0.03051 0.03028 4.97021 R21 3.81626 0.00019 0.00000 -0.00778 -0.00785 3.80841 R22 4.40021 0.00095 0.00000 0.02639 0.02628 4.42649 R23 4.49036 0.00280 0.00000 0.04758 0.04739 4.53775 R24 5.01627 0.00252 0.00000 0.05856 0.05901 5.07528 R25 4.44447 0.00072 0.00000 0.01865 0.01873 4.46320 R26 4.55539 0.00113 0.00000 0.02030 0.02007 4.57545 R27 2.02339 0.00007 0.00000 0.00142 0.00147 2.02486 R28 2.02825 -0.00012 0.00000 0.00131 0.00145 2.02970 R29 2.60502 -0.00018 0.00000 0.00530 0.00548 2.61050 R30 2.03168 0.00003 0.00000 0.00015 0.00015 2.03183 R31 2.60836 -0.00018 0.00000 0.00471 0.00458 2.61294 R32 2.02316 0.00014 0.00000 0.00145 0.00137 2.02453 R33 2.02605 -0.00015 0.00000 0.00195 0.00207 2.02812 A1 2.03490 -0.00041 0.00000 -0.00945 -0.01048 2.02441 A2 2.09925 -0.00027 0.00000 -0.00821 -0.00915 2.09010 A3 2.09662 0.00020 0.00000 0.01406 0.01408 2.11069 A4 1.37717 0.00059 0.00000 0.02002 0.02021 1.39739 A5 2.10598 -0.00027 0.00000 -0.00526 -0.00635 2.09962 A6 1.38635 0.00186 0.00000 0.03907 0.03926 1.42561 A7 1.40840 0.00160 0.00000 0.03406 0.03427 1.44267 A8 2.20599 0.00110 0.00000 0.02846 0.02848 2.23447 A9 2.17994 0.00060 0.00000 0.01350 0.01351 2.19346 A10 0.79024 -0.00041 0.00000 -0.00716 -0.00726 0.78298 A11 0.89903 -0.00075 0.00000 -0.01252 -0.01269 0.88633 A12 0.88605 -0.00078 0.00000 -0.00998 -0.01006 0.87599 A13 2.07230 0.00009 0.00000 -0.00078 -0.00079 2.07151 A14 2.11591 -0.00070 0.00000 -0.00736 -0.00821 2.10771 A15 1.73477 -0.00120 0.00000 -0.01901 -0.01905 1.71572 A16 1.95219 -0.00162 0.00000 -0.02934 -0.02931 1.92288 A17 2.07108 0.00012 0.00000 -0.00068 -0.00065 2.07043 A18 1.86814 0.00058 0.00000 0.01079 0.01075 1.87889 A19 1.45601 0.00079 0.00000 0.01510 0.01515 1.47116 A20 2.12391 0.00002 0.00000 0.00146 0.00147 2.12539 A21 1.87197 0.00045 0.00000 0.00889 0.00884 1.88081 A22 1.45117 0.00083 0.00000 0.01640 0.01636 1.46753 A23 1.76903 -0.00204 0.00000 -0.03183 -0.03197 1.73706 A24 1.98798 -0.00244 0.00000 -0.04245 -0.04250 1.94548 A25 0.96874 -0.00096 0.00000 -0.01125 -0.01133 0.95740 A26 1.08536 -0.00115 0.00000 -0.01701 -0.01702 1.06834 A27 0.82332 -0.00094 0.00000 -0.01680 -0.01681 0.80651 A28 1.08767 -0.00116 0.00000 -0.01780 -0.01782 1.06985 A29 1.00605 -0.00120 0.00000 -0.02018 -0.02014 0.98591 A30 0.82986 -0.00111 0.00000 -0.01957 -0.01942 0.81044 A31 2.10433 -0.00020 0.00000 -0.00977 -0.01079 2.09354 A32 2.09773 -0.00035 0.00000 -0.00392 -0.00479 2.09295 A33 2.13570 0.00166 0.00000 0.02900 0.02905 2.16475 A34 2.02817 -0.00049 0.00000 -0.00920 -0.00983 2.01834 A35 2.11642 0.00020 0.00000 0.01123 0.01128 2.12770 A36 1.39461 0.00056 0.00000 0.01840 0.01853 1.41314 A37 2.25388 0.00026 0.00000 0.01153 0.01139 2.26527 A38 1.44596 0.00072 0.00000 0.01786 0.01794 1.46390 A39 1.46285 0.00056 0.00000 0.01433 0.01437 1.47722 A40 0.88392 -0.00037 0.00000 -0.00679 -0.00700 0.87692 A41 0.87888 -0.00058 0.00000 -0.00718 -0.00731 0.87157 A42 0.79519 -0.00049 0.00000 -0.00910 -0.00922 0.78597 A43 0.80025 -0.00058 0.00000 -0.01059 -0.01073 0.78952 A44 0.88524 -0.00041 0.00000 -0.00718 -0.00740 0.87784 A45 2.09184 0.00038 0.00000 0.01628 0.01636 2.10820 A46 1.43943 0.00082 0.00000 0.01996 0.02007 1.45950 A47 0.88477 -0.00066 0.00000 -0.00901 -0.00916 0.87561 A48 1.36694 0.00082 0.00000 0.02409 0.02430 1.39125 A49 1.45434 0.00068 0.00000 0.01748 0.01758 1.47192 A50 2.15119 0.00142 0.00000 0.02532 0.02532 2.17651 A51 2.24866 0.00034 0.00000 0.01350 0.01338 2.26204 A52 2.02949 -0.00047 0.00000 -0.00879 -0.00959 2.01990 A53 2.10729 -0.00023 0.00000 -0.01018 -0.01139 2.09590 A54 2.10036 -0.00033 0.00000 -0.00419 -0.00512 2.09523 A55 0.96564 -0.00094 0.00000 -0.01055 -0.01065 0.95499 A56 1.07907 -0.00108 0.00000 -0.01576 -0.01580 1.06327 A57 1.88901 0.00036 0.00000 0.00610 0.00607 1.89508 A58 1.72953 -0.00121 0.00000 -0.01835 -0.01843 1.71110 A59 0.82748 -0.00108 0.00000 -0.01903 -0.01891 0.80857 A60 1.08006 -0.00110 0.00000 -0.01583 -0.01588 1.06418 A61 0.99646 -0.00111 0.00000 -0.01781 -0.01782 0.97865 A62 1.46992 0.00075 0.00000 0.01350 0.01347 1.48339 A63 1.94478 -0.00161 0.00000 -0.02823 -0.02824 1.91655 A64 0.81925 -0.00091 0.00000 -0.01571 -0.01574 0.80351 A65 2.14254 -0.00008 0.00000 -0.00145 -0.00142 2.14112 A66 1.76340 -0.00197 0.00000 -0.03027 -0.03043 1.73298 A67 1.88036 0.00055 0.00000 0.00895 0.00893 1.88929 A68 1.97397 -0.00227 0.00000 -0.03905 -0.03913 1.93484 A69 1.47120 0.00071 0.00000 0.01276 0.01279 1.48399 A70 2.07241 0.00012 0.00000 -0.00083 -0.00085 2.07157 A71 2.11656 -0.00074 0.00000 -0.00767 -0.00849 2.10807 A72 2.07151 0.00014 0.00000 -0.00022 -0.00024 2.07128 A73 0.89636 -0.00070 0.00000 -0.01151 -0.01167 0.88469 A74 0.88577 -0.00078 0.00000 -0.00955 -0.00963 0.87614 A75 2.23477 0.00080 0.00000 0.02097 0.02093 2.25570 A76 0.78435 -0.00030 0.00000 -0.00548 -0.00558 0.77877 A77 2.08604 0.00034 0.00000 0.01620 0.01622 2.10226 A78 1.41567 0.00157 0.00000 0.03183 0.03193 1.44759 A79 2.18081 0.00070 0.00000 0.01421 0.01424 2.19505 A80 1.37476 0.00059 0.00000 0.02028 0.02045 1.39522 A81 1.43273 0.00134 0.00000 0.02685 0.02698 1.45971 A82 2.09696 -0.00022 0.00000 -0.00809 -0.00898 2.08798 A83 2.10185 -0.00030 0.00000 -0.00425 -0.00507 2.09678 A84 2.03348 -0.00046 0.00000 -0.01039 -0.01121 2.02227 D1 -3.01865 0.00134 0.00000 0.03847 0.03828 -2.98037 D2 0.35921 0.00371 0.00000 0.08143 0.08111 0.44032 D3 1.24524 0.00157 0.00000 0.04101 0.04083 1.28606 D4 1.62044 0.00122 0.00000 0.03575 0.03564 1.65608 D5 -0.19863 -0.00218 0.00000 -0.04639 -0.04628 -0.24492 D6 -3.10396 0.00019 0.00000 -0.00343 -0.00345 -3.10741 D7 -2.21793 -0.00195 0.00000 -0.04385 -0.04374 -2.26166 D8 -1.84273 -0.00231 0.00000 -0.04911 -0.04892 -1.89165 D9 1.55767 0.00032 0.00000 0.00767 0.00784 1.56551 D10 -1.34765 0.00269 0.00000 0.05064 0.05067 -1.29699 D11 -0.46162 0.00055 0.00000 0.01022 0.01038 -0.45124 D12 -0.08642 0.00020 0.00000 0.00496 0.00520 -0.08122 D13 2.55877 0.00027 0.00000 0.00271 0.00274 2.56151 D14 3.02128 0.00040 0.00000 0.00370 0.00373 3.02502 D15 -1.99076 0.00050 0.00000 0.00750 0.00749 -1.98327 D16 2.12168 0.00081 0.00000 0.01453 0.01458 2.13627 D17 2.05794 -0.00024 0.00000 -0.00138 -0.00131 2.05663 D18 2.52045 -0.00011 0.00000 -0.00038 -0.00032 2.52013 D19 -2.49159 -0.00001 0.00000 0.00341 0.00344 -2.48815 D20 1.62085 0.00030 0.00000 0.01045 0.01053 1.63138 D21 3.09195 -0.00010 0.00000 -0.00078 -0.00068 3.09127 D22 -2.72872 0.00003 0.00000 0.00022 0.00031 -2.72841 D23 -1.45758 0.00013 0.00000 0.00401 0.00408 -1.45350 D24 2.65486 0.00044 0.00000 0.01105 0.01117 2.66603 D25 2.02182 0.00092 0.00000 0.01199 0.01199 2.03381 D26 -0.37786 -0.00377 0.00000 -0.07881 -0.07846 -0.45632 D27 3.12052 -0.00028 0.00000 -0.00253 -0.00247 3.11805 D28 1.32670 -0.00202 0.00000 -0.04094 -0.04091 1.28578 D29 2.99984 -0.00140 0.00000 -0.03586 -0.03563 2.96420 D30 0.21503 0.00210 0.00000 0.04041 0.04035 0.25539 D31 -1.57879 0.00036 0.00000 0.00200 0.00191 -1.57688 D32 -1.24536 -0.00208 0.00000 -0.04549 -0.04511 -1.29047 D33 2.25302 0.00141 0.00000 0.03079 0.03088 2.28390 D34 0.45919 -0.00033 0.00000 -0.00763 -0.00757 0.45163 D35 -1.61289 -0.00180 0.00000 -0.04260 -0.04229 -1.65518 D36 1.88550 0.00169 0.00000 0.03367 0.03370 1.91919 D37 0.09167 -0.00005 0.00000 -0.00474 -0.00475 0.08693 D38 -2.51327 0.00023 0.00000 0.00870 0.00869 -2.50458 D39 -1.45838 -0.00007 0.00000 0.00184 0.00178 -1.45660 D40 -2.00950 0.00065 0.00000 0.01147 0.01151 -1.99799 D41 1.58864 0.00087 0.00000 0.02090 0.02090 1.60954 D42 2.64353 0.00058 0.00000 0.01403 0.01400 2.65753 D43 2.09241 0.00130 0.00000 0.02366 0.02372 2.11614 D44 2.03247 0.00023 0.00000 0.00694 0.00705 2.03951 D45 3.08736 -0.00006 0.00000 0.00007 0.00014 3.08750 D46 2.53624 0.00065 0.00000 0.00970 0.00987 2.54611 D47 2.50672 0.00013 0.00000 0.00384 0.00399 2.51071 D48 -2.72158 -0.00016 0.00000 -0.00302 -0.00291 -2.72449 D49 3.01049 0.00055 0.00000 0.00661 0.00682 3.01731 D50 0.91548 -0.00035 0.00000 -0.01134 -0.01099 0.90449 D51 -2.42818 -0.00020 0.00000 -0.00196 -0.00188 -2.43007 D52 2.43578 -0.00003 0.00000 -0.00153 -0.00154 2.43424 D53 3.13848 0.00002 0.00000 0.00065 0.00064 3.13912 D54 -1.71427 -0.00021 0.00000 -0.00215 -0.00205 -1.71632 D55 -3.13349 -0.00005 0.00000 -0.00172 -0.00171 -3.13520 D56 -2.43079 0.00000 0.00000 0.00046 0.00047 -2.43032 D57 3.13969 0.00004 0.00000 0.00060 0.00059 3.14029 D58 1.72047 0.00021 0.00000 0.00102 0.00094 1.72141 D59 2.42317 0.00026 0.00000 0.00321 0.00312 2.42629 D60 -1.61915 -0.00027 0.00000 -0.01029 -0.01041 -1.62956 D61 -2.64651 -0.00054 0.00000 -0.01245 -0.01262 -2.65913 D62 -2.12081 -0.00089 0.00000 -0.01633 -0.01640 -2.13721 D63 2.49687 0.00002 0.00000 -0.00379 -0.00382 2.49305 D64 1.46951 -0.00024 0.00000 -0.00595 -0.00602 1.46349 D65 1.99521 -0.00059 0.00000 -0.00983 -0.00980 1.98540 D66 -2.05605 0.00024 0.00000 0.00144 0.00135 -2.05470 D67 -3.08341 -0.00002 0.00000 -0.00072 -0.00085 -3.08426 D68 -2.55772 -0.00037 0.00000 -0.00460 -0.00463 -2.56235 D69 -2.51852 0.00013 0.00000 0.00034 0.00027 -2.51825 D70 2.73731 -0.00013 0.00000 -0.00182 -0.00193 2.73537 D71 -3.02018 -0.00048 0.00000 -0.00570 -0.00572 -3.02590 D72 -2.53376 -0.00071 0.00000 -0.01026 -0.01042 -2.54419 D73 -3.00793 -0.00058 0.00000 -0.00691 -0.00713 -3.01506 D74 -2.09817 -0.00125 0.00000 -0.02271 -0.02278 -2.12095 D75 1.99950 -0.00061 0.00000 -0.00989 -0.00994 1.98956 D76 -2.02835 -0.00026 0.00000 -0.00719 -0.00729 -2.03564 D77 -2.50252 -0.00013 0.00000 -0.00384 -0.00400 -2.50652 D78 -1.59276 -0.00080 0.00000 -0.01964 -0.01965 -1.61241 D79 2.50491 -0.00016 0.00000 -0.00682 -0.00681 2.49810 D80 -3.07968 -0.00004 0.00000 -0.00130 -0.00138 -3.08106 D81 2.72934 0.00008 0.00000 0.00205 0.00191 2.73125 D82 -2.64409 -0.00059 0.00000 -0.01375 -0.01374 -2.65783 D83 1.45358 0.00006 0.00000 -0.00093 -0.00090 1.45268 D84 2.02346 0.00096 0.00000 0.01265 0.01259 2.03605 D85 0.90412 -0.00028 0.00000 -0.00899 -0.00868 0.89544 D86 -0.44866 0.00026 0.00000 0.00673 0.00666 -0.44200 D87 -0.08046 0.00000 0.00000 0.00366 0.00368 -0.07678 D88 1.60119 -0.00041 0.00000 -0.00431 -0.00422 1.59697 D89 -1.31008 0.00195 0.00000 0.03925 0.03920 -1.27088 D90 1.23064 0.00216 0.00000 0.04932 0.04891 1.27955 D91 1.59884 0.00191 0.00000 0.04626 0.04593 1.64477 D92 -3.00270 0.00149 0.00000 0.03829 0.03803 -2.96466 D93 0.36922 0.00385 0.00000 0.08185 0.08145 0.45068 D94 -2.24417 -0.00151 0.00000 -0.03357 -0.03363 -2.27779 D95 -1.87596 -0.00176 0.00000 -0.03664 -0.03661 -1.91257 D96 -0.19432 -0.00218 0.00000 -0.04461 -0.04451 -0.23882 D97 -3.10558 0.00018 0.00000 -0.00104 -0.00109 -3.10667 D98 0.46144 -0.00055 0.00000 -0.00995 -0.01009 0.45135 D99 -1.24085 -0.00167 0.00000 -0.04158 -0.04140 -1.28224 D100 2.24973 0.00166 0.00000 0.03573 0.03567 2.28539 D101 0.08759 -0.00018 0.00000 -0.00472 -0.00494 0.08265 D102 -1.61469 -0.00130 0.00000 -0.03635 -0.03625 -1.65094 D103 1.87588 0.00203 0.00000 0.04096 0.04082 1.91669 D104 1.33661 -0.00257 0.00000 -0.04823 -0.04824 1.28836 D105 -0.36568 -0.00369 0.00000 -0.07986 -0.07955 -0.44523 D106 3.12489 -0.00037 0.00000 -0.00255 -0.00249 3.12241 D107 -1.57477 -0.00021 0.00000 -0.00462 -0.00476 -1.57953 D108 3.00613 -0.00133 0.00000 -0.03624 -0.03606 2.97006 D109 0.21351 0.00200 0.00000 0.04107 0.04100 0.25452 Item Value Threshold Converged? Maximum Force 0.006551 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.074068 0.001800 NO RMS Displacement 0.013097 0.001200 NO Predicted change in Energy=-6.987431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742606 -2.076898 0.048556 2 1 0 0.695271 -3.141638 0.154995 3 1 0 -0.178372 -1.547778 0.200433 4 6 0 1.951969 -1.426651 0.194927 5 1 0 1.958782 -0.352145 0.234868 6 6 0 3.143593 -2.088536 -0.037672 7 1 0 3.196246 -3.152907 0.078920 8 1 0 4.075800 -1.563593 0.059187 9 6 0 0.634027 -2.134463 -1.960990 10 1 0 0.579118 -1.068946 -2.059923 11 1 0 -0.298322 -2.659896 -2.051937 12 6 0 1.824866 -2.791869 -2.201886 13 1 0 1.819438 -3.865543 -2.258811 14 6 0 3.035585 -2.141646 -2.049400 15 1 0 3.080704 -1.075901 -2.148938 16 1 0 3.955103 -2.667418 -2.222270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071093 0.000000 3 H 1.072956 1.818160 0.000000 4 C 1.380871 2.126515 2.133789 0.000000 5 H 2.118625 3.063349 2.449112 1.075269 0.000000 6 C 2.402564 2.672157 3.374102 1.382809 2.119695 7 H 2.679378 2.502158 3.738884 2.131113 3.065926 8 H 3.372504 3.731941 4.256545 2.132566 2.445452 9 C 2.013300 2.344258 2.382423 2.624108 3.123047 10 H 2.342729 3.035689 2.431518 2.664023 2.771884 11 H 2.415675 2.467762 2.514829 3.410733 3.955971 12 C 2.597491 2.636894 3.366283 2.761283 3.450790 13 H 3.111714 2.759394 3.925706 3.462165 4.310663 14 C 3.108596 3.366959 3.967865 2.592768 3.095109 15 H 3.361202 3.907130 4.045218 2.625028 2.732227 16 H 3.978128 4.062361 4.920234 3.375632 3.922157 6 7 8 9 10 6 C 0.000000 7 H 1.072031 0.000000 8 H 1.074224 1.816569 0.000000 9 C 3.162149 3.429786 4.031477 0.000000 10 H 3.421344 3.970756 4.118505 1.071508 0.000000 11 H 4.028708 4.122574 4.979123 1.074069 1.816889 12 C 2.630122 2.685723 3.418745 1.381417 2.130846 13 H 3.137611 2.805074 3.970297 2.119089 3.065764 14 C 2.015326 2.361823 2.421225 2.403196 2.680490 15 H 2.342398 3.048057 2.470602 2.672472 2.503179 16 H 2.401275 2.471243 2.537330 3.373700 3.738816 11 12 13 14 15 11 H 0.000000 12 C 2.132564 0.000000 13 H 2.445667 1.075196 0.000000 14 C 3.373948 1.382708 2.120067 0.000000 15 H 3.733130 2.127082 3.063489 1.071333 0.000000 16 H 4.256840 2.133966 2.449061 1.073235 1.817382 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 0.264917 -1.507367 0.272237 2 1 0 0.438460 -1.374286 1.320766 3 1 0 0.794970 -2.315860 -0.193184 4 6 0 -0.889364 -1.010219 -0.299852 5 1 0 -1.120167 -1.280248 -1.314750 6 6 0 -1.557976 0.057679 0.269984 7 1 0 -1.468684 0.245464 1.321656 8 1 0 -2.442676 0.447436 -0.198367 9 6 0 1.556231 -0.059506 -0.265892 10 1 0 1.457979 -0.262163 -1.313464 11 1 0 2.437616 -0.453660 0.204669 12 6 0 0.892328 1.013088 0.297213 13 1 0 1.131998 1.296491 1.306315 14 6 0 -0.266645 1.506514 -0.273043 15 1 0 -0.442752 1.366663 -1.320508 16 1 0 -0.783695 2.329031 0.182982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5998411 4.2185087 2.5632130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2178528583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612954257 A.U. after 13 cycles Convg = 0.5048D-08 -V/T = 2.0010 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 -0.000936102 0.004366231 -0.008533339 2 1 -0.001517097 -0.000087162 0.007990866 3 1 -0.000722453 -0.000680807 0.005977018 4 6 0.000060221 0.000177475 0.025984372 5 1 0.000081149 0.000000849 0.000698050 6 6 -0.002596337 0.004330746 -0.009526253 7 1 0.001218696 0.000309734 0.006380857 8 1 0.000563383 -0.000908628 0.003095716 9 6 0.002596487 -0.004339773 0.008907877 10 1 -0.001377626 -0.000106217 -0.007593034 11 1 -0.000607596 0.000915635 -0.003644282 12 6 0.000288328 -0.000160591 -0.025391707 13 1 -0.000091003 -0.000016840 -0.000469294 14 6 0.000812379 -0.004526581 0.008932210 15 1 0.001538436 -0.000001200 -0.007990342 16 1 0.000689135 0.000727129 -0.004818717 ------------------------------------------------------------------- Cartesian Forces: Max 0.025984372 RMS 0.006544783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004225927 RMS 0.000929122 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 --- -0.03558 0.00377 0.00603 0.00695 0.00823 Eigenvalues --- 0.00848 0.01188 0.01208 0.01259 0.01315 Eigenvalues --- 0.01374 0.01393 0.01492 0.01583 0.01611 Eigenvalues --- 0.01643 0.01814 0.01984 0.02570 0.03099 Eigenvalues --- 0.03135 0.03338 0.03369 0.04703 0.05618 Eigenvalues --- 0.05831 0.06164 0.06843 0.17844 0.21665 Eigenvalues --- 0.22040 0.25517 0.25728 0.26953 0.27542 Eigenvalues --- 0.28147 0.30826 0.31195 0.31596 0.32481 Eigenvalues --- 0.39034 0.39101 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 0.29727 -0.29105 -0.18411 0.18285 0.16004 D106 D5 D109 R23 R8 1 0.14991 0.14297 0.13459 -0.13265 0.13012 RFO step: Lambda0=1.156703610D-06 Lambda=-8.13239432D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.01306002 RMS(Int)= 0.00033139 Iteration 2 RMS(Cart)= 0.00019346 RMS(Int)= 0.00025587 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02407 0.00016 0.00000 0.00227 0.00226 2.02634 R2 2.02759 -0.00010 0.00000 0.00228 0.00248 2.03007 R3 2.60947 0.00020 0.00000 0.00704 0.00696 2.61643 R4 3.80459 0.00026 0.00000 -0.00386 -0.00393 3.80066 R5 4.42712 0.00103 0.00000 0.03446 0.03451 4.46163 R6 4.56496 0.00103 0.00000 0.02863 0.02846 4.59342 R7 4.90855 0.00280 0.00000 0.06313 0.06296 4.97151 R8 4.43000 0.00092 0.00000 0.03255 0.03251 4.46251 R9 4.98301 0.00358 0.00000 0.10726 0.10743 5.09044 R10 4.50213 0.00230 0.00000 0.06045 0.06025 4.56237 R11 2.03196 0.00003 0.00000 0.00033 0.00033 2.03229 R12 2.61313 0.00003 0.00000 0.00502 0.00522 2.61835 R13 4.95885 0.00148 0.00000 0.03582 0.03556 4.99441 R14 5.03427 0.00240 0.00000 0.07984 0.08021 5.11448 R15 5.21807 0.00423 0.00000 0.09928 0.09937 5.31744 R16 4.89962 0.00274 0.00000 0.06496 0.06475 4.96438 R17 4.96058 0.00364 0.00000 0.11108 0.11126 5.07185 R18 2.02585 0.00011 0.00000 0.00172 0.00175 2.02760 R19 2.02999 -0.00004 0.00000 0.00127 0.00137 2.03136 R20 4.97021 0.00128 0.00000 0.03169 0.03147 5.00168 R21 3.80841 0.00000 0.00000 -0.00580 -0.00585 3.80257 R22 4.42649 0.00077 0.00000 0.03194 0.03189 4.45838 R23 4.53775 0.00177 0.00000 0.04516 0.04502 4.58278 R24 5.07528 0.00195 0.00000 0.06533 0.06568 5.14096 R25 4.46320 0.00055 0.00000 0.02131 0.02139 4.48459 R26 4.57545 0.00071 0.00000 0.02280 0.02263 4.59808 R27 2.02486 0.00008 0.00000 0.00201 0.00210 2.02696 R28 2.02970 -0.00007 0.00000 0.00137 0.00151 2.03121 R29 2.61050 0.00011 0.00000 0.00620 0.00633 2.61683 R30 2.03183 0.00004 0.00000 0.00034 0.00034 2.03217 R31 2.61294 0.00018 0.00000 0.00560 0.00551 2.61845 R32 2.02453 0.00016 0.00000 0.00209 0.00208 2.02660 R33 2.02812 -0.00004 0.00000 0.00210 0.00222 2.03034 A1 2.02441 -0.00040 0.00000 -0.01378 -0.01489 2.00952 A2 2.09010 -0.00026 0.00000 -0.00854 -0.00950 2.08060 A3 2.11069 0.00023 0.00000 0.01558 0.01560 2.12629 A4 1.39739 0.00049 0.00000 0.02071 0.02094 1.41833 A5 2.09962 -0.00019 0.00000 -0.00693 -0.00795 2.09168 A6 1.42561 0.00126 0.00000 0.03620 0.03642 1.46203 A7 1.44267 0.00108 0.00000 0.03386 0.03404 1.47671 A8 2.23447 0.00081 0.00000 0.02753 0.02757 2.26204 A9 2.19346 0.00041 0.00000 0.01339 0.01337 2.20683 A10 0.78298 -0.00029 0.00000 -0.00829 -0.00841 0.77457 A11 0.88633 -0.00047 0.00000 -0.01183 -0.01198 0.87435 A12 0.87599 -0.00046 0.00000 -0.00955 -0.00963 0.86636 A13 2.07151 0.00001 0.00000 -0.00212 -0.00209 2.06941 A14 2.10771 -0.00041 0.00000 -0.00566 -0.00646 2.10125 A15 1.71572 -0.00071 0.00000 -0.01762 -0.01767 1.69805 A16 1.92288 -0.00100 0.00000 -0.02750 -0.02746 1.89542 A17 2.07043 0.00002 0.00000 -0.00176 -0.00169 2.06874 A18 1.87889 0.00038 0.00000 0.01121 0.01117 1.89006 A19 1.47116 0.00054 0.00000 0.01603 0.01606 1.48722 A20 2.12539 0.00004 0.00000 0.00255 0.00256 2.12795 A21 1.88081 0.00030 0.00000 0.00968 0.00963 1.89044 A22 1.46753 0.00055 0.00000 0.01715 0.01711 1.48464 A23 1.73706 -0.00126 0.00000 -0.02847 -0.02859 1.70847 A24 1.94548 -0.00155 0.00000 -0.03867 -0.03870 1.90678 A25 0.95740 -0.00051 0.00000 -0.00994 -0.01002 0.94739 A26 1.06834 -0.00064 0.00000 -0.01502 -0.01504 1.05330 A27 0.80651 -0.00060 0.00000 -0.01614 -0.01614 0.79037 A28 1.06985 -0.00066 0.00000 -0.01585 -0.01586 1.05399 A29 0.98591 -0.00069 0.00000 -0.01716 -0.01711 0.96880 A30 0.81044 -0.00067 0.00000 -0.01813 -0.01800 0.79244 A31 2.09354 -0.00026 0.00000 -0.00993 -0.01088 2.08266 A32 2.09295 -0.00021 0.00000 -0.00489 -0.00569 2.08726 A33 2.16475 0.00108 0.00000 0.02686 0.02688 2.19163 A34 2.01834 -0.00041 0.00000 -0.01236 -0.01299 2.00535 A35 2.12770 0.00022 0.00000 0.01067 0.01069 2.13839 A36 1.41314 0.00045 0.00000 0.01687 0.01702 1.43016 A37 2.26527 0.00027 0.00000 0.01203 0.01193 2.27720 A38 1.46390 0.00051 0.00000 0.01711 0.01723 1.48114 A39 1.47722 0.00040 0.00000 0.01599 0.01601 1.49323 A40 0.87692 -0.00021 0.00000 -0.00695 -0.00714 0.86978 A41 0.87157 -0.00031 0.00000 -0.00715 -0.00725 0.86432 A42 0.78597 -0.00032 0.00000 -0.00998 -0.01010 0.77587 A43 0.78952 -0.00040 0.00000 -0.01145 -0.01159 0.77793 A44 0.87784 -0.00025 0.00000 -0.00731 -0.00751 0.87034 A45 2.10820 0.00035 0.00000 0.01704 0.01710 2.12530 A46 1.45950 0.00058 0.00000 0.01937 0.01952 1.47901 A47 0.87561 -0.00039 0.00000 -0.00892 -0.00904 0.86657 A48 1.39125 0.00063 0.00000 0.02390 0.02414 1.41539 A49 1.47192 0.00049 0.00000 0.01926 0.01935 1.49127 A50 2.17651 0.00090 0.00000 0.02298 0.02296 2.19947 A51 2.26204 0.00031 0.00000 0.01417 0.01409 2.27613 A52 2.01990 -0.00041 0.00000 -0.01247 -0.01332 2.00659 A53 2.09590 -0.00027 0.00000 -0.01082 -0.01199 2.08392 A54 2.09523 -0.00021 0.00000 -0.00551 -0.00639 2.08885 A55 0.95499 -0.00050 0.00000 -0.00913 -0.00923 0.94576 A56 1.06327 -0.00061 0.00000 -0.01346 -0.01349 1.04978 A57 1.89508 0.00023 0.00000 0.00597 0.00594 1.90102 A58 1.71110 -0.00073 0.00000 -0.01640 -0.01648 1.69462 A59 0.80857 -0.00066 0.00000 -0.01758 -0.01748 0.79109 A60 1.06418 -0.00061 0.00000 -0.01377 -0.01383 1.05036 A61 0.97865 -0.00062 0.00000 -0.01455 -0.01456 0.96409 A62 1.48339 0.00048 0.00000 0.01317 0.01314 1.49653 A63 1.91655 -0.00101 0.00000 -0.02571 -0.02573 1.89082 A64 0.80351 -0.00056 0.00000 -0.01494 -0.01494 0.78857 A65 2.14112 -0.00004 0.00000 -0.00157 -0.00155 2.13957 A66 1.73298 -0.00119 0.00000 -0.02698 -0.02713 1.70585 A67 1.88929 0.00035 0.00000 0.00842 0.00839 1.89768 A68 1.93484 -0.00141 0.00000 -0.03506 -0.03511 1.89973 A69 1.48399 0.00047 0.00000 0.01253 0.01254 1.49653 A70 2.07157 0.00003 0.00000 -0.00204 -0.00203 2.06953 A71 2.10807 -0.00043 0.00000 -0.00590 -0.00667 2.10140 A72 2.07128 0.00003 0.00000 -0.00169 -0.00168 2.06960 A73 0.88469 -0.00042 0.00000 -0.01095 -0.01109 0.87360 A74 0.87614 -0.00043 0.00000 -0.00934 -0.00941 0.86673 A75 2.25570 0.00061 0.00000 0.01928 0.01926 2.27496 A76 0.77877 -0.00021 0.00000 -0.00661 -0.00671 0.77206 A77 2.10226 0.00034 0.00000 0.01777 0.01779 2.12005 A78 1.44759 0.00105 0.00000 0.02817 0.02829 1.47588 A79 2.19505 0.00047 0.00000 0.01338 0.01338 2.20843 A80 1.39522 0.00050 0.00000 0.02089 0.02109 1.41631 A81 1.45971 0.00089 0.00000 0.02630 0.02641 1.48612 A82 2.08798 -0.00024 0.00000 -0.00805 -0.00895 2.07903 A83 2.09678 -0.00019 0.00000 -0.00555 -0.00626 2.09052 A84 2.02227 -0.00041 0.00000 -0.01391 -0.01477 2.00750 D1 -2.98037 0.00102 0.00000 0.04280 0.04258 -2.93779 D2 0.44032 0.00256 0.00000 0.08187 0.08157 0.52189 D3 1.28606 0.00113 0.00000 0.04384 0.04362 1.32969 D4 1.65608 0.00093 0.00000 0.03875 0.03857 1.69464 D5 -0.24492 -0.00146 0.00000 -0.04246 -0.04230 -0.28721 D6 -3.10741 0.00007 0.00000 -0.00339 -0.00331 -3.11072 D7 -2.26166 -0.00135 0.00000 -0.04142 -0.04126 -2.30292 D8 -1.89165 -0.00155 0.00000 -0.04651 -0.04632 -1.93797 D9 1.56551 0.00026 0.00000 0.01112 0.01126 1.57677 D10 -1.29699 0.00179 0.00000 0.05019 0.05025 -1.24674 D11 -0.45124 0.00037 0.00000 0.01216 0.01230 -0.43894 D12 -0.08122 0.00017 0.00000 0.00707 0.00724 -0.07398 D13 2.56151 0.00018 0.00000 0.00111 0.00112 2.56263 D14 3.02502 0.00023 0.00000 0.00096 0.00096 3.02598 D15 -1.98327 0.00035 0.00000 0.00563 0.00560 -1.97767 D16 2.13627 0.00058 0.00000 0.01337 0.01338 2.14965 D17 2.05663 -0.00010 0.00000 0.00177 0.00185 2.05848 D18 2.52013 -0.00004 0.00000 0.00162 0.00169 2.52182 D19 -2.48815 0.00007 0.00000 0.00629 0.00633 -2.48182 D20 1.63138 0.00030 0.00000 0.01403 0.01411 1.64549 D21 3.09127 -0.00007 0.00000 0.00040 0.00047 3.09174 D22 -2.72841 -0.00002 0.00000 0.00025 0.00031 -2.72810 D23 -1.45350 0.00010 0.00000 0.00492 0.00495 -1.44856 D24 2.66603 0.00033 0.00000 0.01266 0.01273 2.67876 D25 2.03381 0.00050 0.00000 0.00654 0.00653 2.04035 D26 -0.45632 -0.00254 0.00000 -0.07680 -0.07652 -0.53284 D27 3.11805 -0.00014 0.00000 -0.00259 -0.00263 3.11543 D28 1.28578 -0.00137 0.00000 -0.04221 -0.04226 1.24352 D29 2.96420 -0.00101 0.00000 -0.03770 -0.03749 2.92671 D30 0.25539 0.00140 0.00000 0.03651 0.03641 0.29180 D31 -1.57688 0.00017 0.00000 -0.00311 -0.00322 -1.58010 D32 -1.29047 -0.00140 0.00000 -0.04442 -0.04408 -1.33455 D33 2.28390 0.00101 0.00000 0.02978 0.02982 2.31372 D34 0.45163 -0.00022 0.00000 -0.00984 -0.00981 0.44182 D35 -1.65518 -0.00125 0.00000 -0.04150 -0.04117 -1.69635 D36 1.91919 0.00116 0.00000 0.03271 0.03272 1.95192 D37 0.08693 -0.00007 0.00000 -0.00691 -0.00691 0.08002 D38 -2.50458 0.00023 0.00000 0.01215 0.01214 -2.49245 D39 -1.45660 -0.00002 0.00000 0.00406 0.00398 -1.45262 D40 -1.99799 0.00045 0.00000 0.01031 0.01033 -1.98766 D41 1.60954 0.00067 0.00000 0.02365 0.02367 1.63321 D42 2.65753 0.00042 0.00000 0.01557 0.01551 2.67304 D43 2.11614 0.00089 0.00000 0.02182 0.02186 2.13800 D44 2.03951 0.00021 0.00000 0.00956 0.00967 2.04918 D45 3.08750 -0.00003 0.00000 0.00148 0.00151 3.08901 D46 2.54611 0.00044 0.00000 0.00773 0.00786 2.55397 D47 2.51071 0.00013 0.00000 0.00590 0.00602 2.51674 D48 -2.72449 -0.00012 0.00000 -0.00218 -0.00213 -2.72662 D49 3.01731 0.00035 0.00000 0.00407 0.00421 3.02152 D50 0.90449 -0.00021 0.00000 -0.00807 -0.00772 0.89676 D51 -2.43007 -0.00007 0.00000 0.00040 0.00050 -2.42957 D52 2.43424 -0.00007 0.00000 -0.00294 -0.00298 2.43126 D53 3.13912 0.00001 0.00000 0.00064 0.00064 3.13976 D54 -1.71632 -0.00005 0.00000 0.00140 0.00155 -1.71477 D55 -3.13520 -0.00005 0.00000 -0.00195 -0.00193 -3.13713 D56 -2.43032 0.00004 0.00000 0.00164 0.00169 -2.42863 D57 3.14029 0.00002 0.00000 0.00071 0.00070 3.14099 D58 1.72141 0.00002 0.00000 -0.00264 -0.00278 1.71863 D59 2.42629 0.00010 0.00000 0.00095 0.00084 2.42713 D60 -1.62956 -0.00028 0.00000 -0.01423 -0.01434 -1.64390 D61 -2.65913 -0.00040 0.00000 -0.01462 -0.01474 -2.67387 D62 -2.13721 -0.00061 0.00000 -0.01491 -0.01495 -2.15216 D63 2.49305 -0.00006 0.00000 -0.00712 -0.00715 2.48590 D64 1.46349 -0.00018 0.00000 -0.00751 -0.00755 1.45594 D65 1.98540 -0.00040 0.00000 -0.00781 -0.00776 1.97765 D66 -2.05470 0.00011 0.00000 -0.00167 -0.00177 -2.05647 D67 -3.08426 -0.00001 0.00000 -0.00206 -0.00217 -3.08643 D68 -2.56235 -0.00023 0.00000 -0.00236 -0.00238 -2.56472 D69 -2.51825 0.00007 0.00000 -0.00163 -0.00169 -2.51994 D70 2.73537 -0.00005 0.00000 -0.00202 -0.00209 2.73329 D71 -3.02590 -0.00026 0.00000 -0.00231 -0.00229 -3.02819 D72 -2.54419 -0.00047 0.00000 -0.00827 -0.00841 -2.55259 D73 -3.01506 -0.00037 0.00000 -0.00450 -0.00466 -3.01973 D74 -2.12095 -0.00085 0.00000 -0.02081 -0.02086 -2.14181 D75 1.98956 -0.00042 0.00000 -0.00824 -0.00827 1.98128 D76 -2.03564 -0.00023 0.00000 -0.00989 -0.00999 -2.04563 D77 -2.50652 -0.00013 0.00000 -0.00612 -0.00624 -2.51276 D78 -1.61241 -0.00061 0.00000 -0.02243 -0.02244 -1.63485 D79 2.49810 -0.00018 0.00000 -0.00986 -0.00985 2.48825 D80 -3.08106 -0.00003 0.00000 -0.00282 -0.00287 -3.08392 D81 2.73125 0.00007 0.00000 0.00095 0.00088 2.73213 D82 -2.65783 -0.00041 0.00000 -0.01536 -0.01532 -2.67315 D83 1.45268 0.00002 0.00000 -0.00279 -0.00273 1.44995 D84 2.03605 0.00052 0.00000 0.00689 0.00681 2.04286 D85 0.89544 -0.00017 0.00000 -0.00515 -0.00486 0.89058 D86 -0.44200 0.00017 0.00000 0.00846 0.00842 -0.43358 D87 -0.07678 0.00002 0.00000 0.00534 0.00535 -0.07143 D88 1.59697 -0.00022 0.00000 -0.00091 -0.00081 1.59616 D89 -1.27088 0.00131 0.00000 0.03930 0.03931 -1.23156 D90 1.27955 0.00147 0.00000 0.04924 0.04885 1.32840 D91 1.64477 0.00133 0.00000 0.04612 0.04578 1.69056 D92 -2.96466 0.00108 0.00000 0.03987 0.03962 -2.92505 D93 0.45068 0.00261 0.00000 0.08008 0.07974 0.53042 D94 -2.27779 -0.00107 0.00000 -0.03272 -0.03271 -2.31051 D95 -1.91257 -0.00121 0.00000 -0.03584 -0.03578 -1.94835 D96 -0.23882 -0.00146 0.00000 -0.04209 -0.04194 -0.28076 D97 -3.10667 0.00007 0.00000 -0.00188 -0.00182 -3.10849 D98 0.45135 -0.00036 0.00000 -0.01159 -0.01171 0.43965 D99 -1.28224 -0.00120 0.00000 -0.04381 -0.04362 -1.32586 D100 2.28539 0.00115 0.00000 0.03262 0.03253 2.31792 D101 0.08265 -0.00016 0.00000 -0.00668 -0.00683 0.07582 D102 -1.65094 -0.00099 0.00000 -0.03890 -0.03874 -1.68969 D103 1.91669 0.00135 0.00000 0.03753 0.03740 1.95410 D104 1.28836 -0.00169 0.00000 -0.04724 -0.04728 1.24108 D105 -0.44523 -0.00252 0.00000 -0.07945 -0.07919 -0.52443 D106 3.12241 -0.00018 0.00000 -0.00302 -0.00305 3.11936 D107 -1.57953 -0.00016 0.00000 -0.00698 -0.00710 -1.58663 D108 2.97006 -0.00099 0.00000 -0.03919 -0.03901 2.93105 D109 0.25452 0.00135 0.00000 0.03724 0.03713 0.29165 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.076083 0.001800 NO RMS Displacement 0.013094 0.001200 NO Predicted change in Energy=-4.355683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736410 -2.069776 0.050977 2 1 0 0.685976 -3.132299 0.186290 3 1 0 -0.181532 -1.542426 0.233552 4 6 0 1.948527 -1.423389 0.224029 5 1 0 1.955842 -0.349186 0.275129 6 6 0 3.138259 -2.081309 -0.043332 7 1 0 3.194465 -3.143545 0.097154 8 1 0 4.070958 -1.559547 0.072241 9 6 0 0.639116 -2.141217 -1.956618 10 1 0 0.581215 -1.078003 -2.085979 11 1 0 -0.293588 -2.663454 -2.069191 12 6 0 1.828637 -2.795459 -2.229722 13 1 0 1.822409 -3.868932 -2.293364 14 6 0 3.041275 -2.149003 -2.052085 15 1 0 3.089631 -1.085519 -2.181603 16 1 0 3.958814 -2.672761 -2.247417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072291 0.000000 3 H 1.074267 1.811767 0.000000 4 C 1.384554 2.125048 2.133404 0.000000 5 H 2.120775 3.060419 2.448249 1.075443 0.000000 6 C 2.403727 2.677872 3.374622 1.385570 2.121268 7 H 2.682750 2.510097 3.738923 2.127768 3.061748 8 H 3.373425 3.734255 4.255583 2.132204 2.445373 9 C 2.011221 2.361460 2.414303 2.642926 3.150530 10 H 2.360991 3.065014 2.485497 2.706469 2.827651 11 H 2.430733 2.503309 2.563569 3.438560 3.988936 12 C 2.630810 2.693742 3.417395 2.813866 3.503529 13 H 3.148379 2.825384 3.976646 3.511959 4.359309 14 C 3.121145 3.394794 3.997319 2.627034 3.135830 15 H 3.389812 3.946363 4.091730 2.683905 2.804140 16 H 4.003759 4.104335 4.957351 3.422021 3.971666 6 7 8 9 10 6 C 0.000000 7 H 1.072959 0.000000 8 H 1.074951 1.810500 0.000000 9 C 3.148010 3.428184 4.028914 0.000000 10 H 3.423084 3.982664 4.131357 1.072619 0.000000 11 H 4.027477 4.134011 4.985339 1.074867 1.810861 12 C 2.646775 2.720478 3.443039 1.384766 2.127529 13 H 3.160649 2.850140 3.998165 2.120985 3.061512 14 C 2.012232 2.373143 2.433201 2.404068 2.683298 15 H 2.359272 3.072327 2.503502 2.677712 2.510250 16 H 2.425101 2.510553 2.575390 3.374536 3.738648 11 12 13 14 15 11 H 0.000000 12 C 2.132377 0.000000 13 H 2.445582 1.075376 0.000000 14 C 3.374353 1.385623 2.121793 0.000000 15 H 3.734794 2.125163 3.060348 1.072432 0.000000 16 H 4.256145 2.133781 2.448910 1.074409 1.810842 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 -0.549885 -1.436345 0.266076 2 1 0 -0.355116 -1.425464 1.320474 3 1 0 -0.540747 -2.409115 -0.189649 4 6 0 -1.309026 -0.421447 -0.291306 5 1 0 -1.658701 -0.536358 -1.301801 6 6 0 -1.300570 0.847156 0.265811 7 1 0 -1.147723 0.956207 1.322214 8 1 0 -1.875830 1.631620 -0.191586 9 6 0 1.299157 -0.847609 -0.262549 10 1 0 1.136680 -0.962074 -1.316594 11 1 0 1.871869 -1.633037 0.196192 12 6 0 1.311789 0.422362 0.289350 13 1 0 1.672093 0.542426 1.295430 14 6 0 0.548347 1.436205 -0.266734 15 1 0 0.348852 1.421341 -1.320343 16 1 0 0.549748 2.412523 0.181771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007489 4.1478088 2.5295106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.3144159051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617310679 A.U. after 13 cycles Convg = 0.4536D-08 -V/T = 2.0013 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 -0.000510623 0.002493445 -0.004570981 2 1 -0.001145043 -0.000044356 0.004631194 3 1 -0.000343441 -0.000413006 0.003107332 4 6 0.000003105 -0.000317757 0.013877998 5 1 0.000040848 -0.000011092 0.000616704 6 6 -0.001159595 0.002458473 -0.004928723 7 1 0.000960505 0.000226901 0.003572503 8 1 0.000332249 -0.000510738 0.001655242 9 6 0.001169327 -0.002366653 0.004606351 10 1 -0.001082820 -0.000130493 -0.004298279 11 1 -0.000334212 0.000524614 -0.001970307 12 6 0.000162550 0.000199704 -0.013519880 13 1 -0.000028155 -0.000013468 -0.000414069 14 6 0.000447348 -0.002434818 0.004775658 15 1 0.001157875 -0.000001220 -0.004670061 16 1 0.000330083 0.000340465 -0.002470681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013877998 RMS 0.003521508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002231998 RMS 0.000509698 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03537 0.00376 0.00602 0.00697 0.00800 Eigenvalues --- 0.00844 0.01189 0.01219 0.01254 0.01310 Eigenvalues --- 0.01367 0.01394 0.01495 0.01576 0.01601 Eigenvalues --- 0.01644 0.01806 0.01975 0.02556 0.03073 Eigenvalues --- 0.03106 0.03318 0.03348 0.04683 0.05565 Eigenvalues --- 0.05737 0.06082 0.06713 0.17725 0.21589 Eigenvalues --- 0.21986 0.25471 0.25685 0.26748 0.27471 Eigenvalues --- 0.28042 0.30759 0.31071 0.31499 0.32413 Eigenvalues --- 0.39033 0.39098 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 -0.29936 0.29324 0.18493 -0.18392 -0.15757 D106 D5 R23 D109 R8 1 -0.14788 -0.14065 0.13341 -0.13296 -0.13145 RFO step: Lambda0=4.100986855D-07 Lambda=-3.20887285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.01328399 RMS(Int)= 0.00027533 Iteration 2 RMS(Cart)= 0.00016266 RMS(Int)= 0.00021132 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02634 0.00013 0.00000 0.00279 0.00286 2.02919 R2 2.03007 -0.00004 0.00000 0.00224 0.00238 2.03245 R3 2.61643 0.00024 0.00000 0.00724 0.00720 2.62363 R4 3.80066 0.00013 0.00000 0.00323 0.00322 3.80388 R5 4.46163 0.00061 0.00000 0.03927 0.03933 4.50096 R6 4.59342 0.00057 0.00000 0.03281 0.03276 4.62618 R7 4.97151 0.00152 0.00000 0.05982 0.05967 5.03118 R8 4.46251 0.00059 0.00000 0.03881 0.03883 4.50134 R9 5.09044 0.00209 0.00000 0.11106 0.11108 5.20152 R10 4.56237 0.00118 0.00000 0.05761 0.05752 4.61990 R11 2.03229 0.00002 0.00000 0.00056 0.00056 2.03285 R12 2.61835 0.00021 0.00000 0.00517 0.00531 2.62366 R13 4.99441 0.00088 0.00000 0.04039 0.04016 5.03456 R14 5.11448 0.00151 0.00000 0.09043 0.09058 5.20506 R15 5.31744 0.00223 0.00000 0.09016 0.09026 5.40770 R16 4.96438 0.00150 0.00000 0.06312 0.06293 5.02730 R17 5.07185 0.00215 0.00000 0.11836 0.11837 5.19022 R18 2.02760 0.00006 0.00000 0.00208 0.00215 2.02975 R19 2.03136 0.00000 0.00000 0.00118 0.00125 2.03261 R20 5.00168 0.00077 0.00000 0.03540 0.03520 5.03688 R21 3.80257 -0.00001 0.00000 0.00175 0.00176 3.80433 R22 4.45838 0.00052 0.00000 0.03980 0.03982 4.49820 R23 4.58278 0.00090 0.00000 0.04299 0.04298 4.62575 R24 5.14096 0.00122 0.00000 0.07278 0.07292 5.21388 R25 4.48459 0.00033 0.00000 0.02472 0.02481 4.50940 R26 4.59808 0.00039 0.00000 0.02829 0.02823 4.62631 R27 2.02696 0.00005 0.00000 0.00243 0.00256 2.02951 R28 2.03121 -0.00002 0.00000 0.00128 0.00136 2.03257 R29 2.61683 0.00026 0.00000 0.00629 0.00637 2.62320 R30 2.03217 0.00004 0.00000 0.00059 0.00059 2.03276 R31 2.61845 0.00025 0.00000 0.00575 0.00572 2.62416 R32 2.02660 0.00013 0.00000 0.00254 0.00260 2.02920 R33 2.03034 0.00001 0.00000 0.00205 0.00212 2.03246 A1 2.00952 -0.00030 0.00000 -0.01728 -0.01826 1.99126 A2 2.08060 -0.00016 0.00000 -0.00675 -0.00758 2.07303 A3 2.12629 0.00016 0.00000 0.01438 0.01435 2.14064 A4 1.41833 0.00029 0.00000 0.01785 0.01810 1.43643 A5 2.09168 -0.00011 0.00000 -0.00853 -0.00927 2.08241 A6 1.46203 0.00065 0.00000 0.02883 0.02910 1.49114 A7 1.47671 0.00057 0.00000 0.03218 0.03227 1.50898 A8 2.26204 0.00046 0.00000 0.02317 0.02322 2.28526 A9 2.20683 0.00023 0.00000 0.01212 0.01204 2.21887 A10 0.77457 -0.00018 0.00000 -0.00973 -0.00982 0.76474 A11 0.87435 -0.00022 0.00000 -0.01097 -0.01107 0.86328 A12 0.86636 -0.00020 0.00000 -0.00972 -0.00976 0.85660 A13 2.06941 -0.00003 0.00000 -0.00388 -0.00381 2.06561 A14 2.10125 -0.00017 0.00000 -0.00166 -0.00238 2.09887 A15 1.69805 -0.00033 0.00000 -0.01494 -0.01497 1.68308 A16 1.89542 -0.00049 0.00000 -0.02370 -0.02363 1.87179 A17 2.06874 -0.00002 0.00000 -0.00326 -0.00312 2.06562 A18 1.89006 0.00021 0.00000 0.01234 0.01229 1.90234 A19 1.48722 0.00030 0.00000 0.01788 0.01787 1.50510 A20 2.12795 0.00004 0.00000 0.00461 0.00463 2.13257 A21 1.89044 0.00017 0.00000 0.01138 0.01132 1.90176 A22 1.48464 0.00030 0.00000 0.01904 0.01898 1.50363 A23 1.70847 -0.00060 0.00000 -0.02346 -0.02356 1.68491 A24 1.90678 -0.00076 0.00000 -0.03248 -0.03247 1.87431 A25 0.94739 -0.00020 0.00000 -0.00880 -0.00885 0.93853 A26 1.05330 -0.00027 0.00000 -0.01249 -0.01248 1.04082 A27 0.79037 -0.00029 0.00000 -0.01499 -0.01493 0.77544 A28 1.05399 -0.00028 0.00000 -0.01309 -0.01308 1.04091 A29 0.96880 -0.00028 0.00000 -0.01223 -0.01217 0.95663 A30 0.79244 -0.00032 0.00000 -0.01642 -0.01629 0.77615 A31 2.08266 -0.00018 0.00000 -0.00788 -0.00862 2.07404 A32 2.08726 -0.00010 0.00000 -0.00605 -0.00667 2.08059 A33 2.19163 0.00056 0.00000 0.02345 0.02342 2.21505 A34 2.00535 -0.00027 0.00000 -0.01473 -0.01526 1.99009 A35 2.13839 0.00014 0.00000 0.00715 0.00706 2.14545 A36 1.43016 0.00025 0.00000 0.01137 0.01154 1.44170 A37 2.27720 0.00017 0.00000 0.01096 0.01093 2.28813 A38 1.48114 0.00027 0.00000 0.01384 0.01402 1.49515 A39 1.49323 0.00022 0.00000 0.01806 0.01803 1.51126 A40 0.86978 -0.00009 0.00000 -0.00721 -0.00734 0.86244 A41 0.86432 -0.00013 0.00000 -0.00773 -0.00775 0.85656 A42 0.77587 -0.00018 0.00000 -0.01085 -0.01094 0.76493 A43 0.77793 -0.00022 0.00000 -0.01236 -0.01247 0.76546 A44 0.87034 -0.00012 0.00000 -0.00761 -0.00774 0.86259 A45 2.12530 0.00022 0.00000 0.01491 0.01487 2.14017 A46 1.47901 0.00031 0.00000 0.01557 0.01578 1.49479 A47 0.86657 -0.00018 0.00000 -0.00947 -0.00953 0.85704 A48 1.41539 0.00036 0.00000 0.01988 0.02015 1.43553 A49 1.49127 0.00028 0.00000 0.02068 0.02071 1.51198 A50 2.19947 0.00045 0.00000 0.01882 0.01876 2.21824 A51 2.27613 0.00019 0.00000 0.01242 0.01241 2.28854 A52 2.00659 -0.00029 0.00000 -0.01549 -0.01623 1.99036 A53 2.08392 -0.00018 0.00000 -0.00893 -0.00989 2.07403 A54 2.08885 -0.00011 0.00000 -0.00686 -0.00750 2.08135 A55 0.94576 -0.00020 0.00000 -0.00780 -0.00789 0.93787 A56 1.04978 -0.00026 0.00000 -0.01031 -0.01033 1.03945 A57 1.90102 0.00012 0.00000 0.00576 0.00573 1.90674 A58 1.69462 -0.00035 0.00000 -0.01316 -0.01324 1.68138 A59 0.79109 -0.00032 0.00000 -0.01573 -0.01563 0.77547 A60 1.05036 -0.00025 0.00000 -0.01083 -0.01088 1.03948 A61 0.96409 -0.00025 0.00000 -0.00920 -0.00921 0.95488 A62 1.49653 0.00025 0.00000 0.01287 0.01283 1.50936 A63 1.89082 -0.00049 0.00000 -0.02106 -0.02106 1.86976 A64 0.78857 -0.00028 0.00000 -0.01367 -0.01361 0.77496 A65 2.13957 -0.00002 0.00000 -0.00185 -0.00182 2.13775 A66 1.70585 -0.00057 0.00000 -0.02165 -0.02177 1.68408 A67 1.89768 0.00018 0.00000 0.00776 0.00773 1.90541 A68 1.89973 -0.00069 0.00000 -0.02815 -0.02817 1.87156 A69 1.49653 0.00025 0.00000 0.01227 0.01224 1.50877 A70 2.06953 -0.00001 0.00000 -0.00378 -0.00373 2.06580 A71 2.10140 -0.00020 0.00000 -0.00181 -0.00246 2.09895 A72 2.06960 -0.00001 0.00000 -0.00373 -0.00369 2.06591 A73 0.87360 -0.00020 0.00000 -0.01023 -0.01031 0.86329 A74 0.86673 -0.00019 0.00000 -0.00977 -0.00980 0.85693 A75 2.27496 0.00034 0.00000 0.01453 0.01453 2.28949 A76 0.77206 -0.00012 0.00000 -0.00794 -0.00803 0.76403 A77 2.12005 0.00023 0.00000 0.01760 0.01757 2.13762 A78 1.47588 0.00053 0.00000 0.02018 0.02035 1.49623 A79 2.20843 0.00025 0.00000 0.01134 0.01127 2.21971 A80 1.41631 0.00030 0.00000 0.01872 0.01895 1.43526 A81 1.48612 0.00046 0.00000 0.02486 0.02489 1.51102 A82 2.07903 -0.00014 0.00000 -0.00598 -0.00677 2.07226 A83 2.09052 -0.00011 0.00000 -0.00720 -0.00764 2.08287 A84 2.00750 -0.00029 0.00000 -0.01635 -0.01712 1.99038 D1 -2.93779 0.00062 0.00000 0.04680 0.04661 -2.89117 D2 0.52189 0.00140 0.00000 0.07847 0.07832 0.60021 D3 1.32969 0.00065 0.00000 0.04455 0.04435 1.37404 D4 1.69464 0.00055 0.00000 0.03901 0.03881 1.73346 D5 -0.28721 -0.00075 0.00000 -0.03156 -0.03137 -0.31859 D6 -3.11072 0.00003 0.00000 0.00011 0.00033 -3.11039 D7 -2.30292 -0.00072 0.00000 -0.03382 -0.03364 -2.33656 D8 -1.93797 -0.00082 0.00000 -0.03935 -0.03918 -1.97714 D9 1.57677 0.00018 0.00000 0.01831 0.01839 1.59516 D10 -1.24674 0.00096 0.00000 0.04998 0.05010 -1.19664 D11 -0.43894 0.00021 0.00000 0.01605 0.01613 -0.42281 D12 -0.07398 0.00011 0.00000 0.01051 0.01059 -0.06339 D13 2.56263 0.00009 0.00000 -0.00332 -0.00333 2.55930 D14 3.02598 0.00008 0.00000 -0.00526 -0.00529 3.02069 D15 -1.97767 0.00018 0.00000 0.00080 0.00074 -1.97693 D16 2.14965 0.00032 0.00000 0.00932 0.00927 2.15892 D17 2.05848 0.00001 0.00000 0.00657 0.00664 2.06512 D18 2.52182 0.00001 0.00000 0.00462 0.00469 2.52651 D19 -2.48182 0.00010 0.00000 0.01069 0.01072 -2.47111 D20 1.64549 0.00024 0.00000 0.01920 0.01924 1.66474 D21 3.09174 -0.00004 0.00000 0.00294 0.00297 3.09471 D22 -2.72810 -0.00004 0.00000 0.00099 0.00102 -2.72708 D23 -1.44856 0.00006 0.00000 0.00706 0.00704 -1.44151 D24 2.67876 0.00019 0.00000 0.01557 0.01557 2.69433 D25 2.04035 0.00017 0.00000 -0.00226 -0.00232 2.03803 D26 -0.53284 -0.00137 0.00000 -0.07105 -0.07096 -0.60380 D27 3.11543 -0.00008 0.00000 -0.00434 -0.00453 3.11090 D28 1.24352 -0.00077 0.00000 -0.04455 -0.04472 1.19880 D29 2.92671 -0.00058 0.00000 -0.03928 -0.03913 2.88758 D30 0.29180 0.00070 0.00000 0.02742 0.02730 0.31910 D31 -1.58010 0.00001 0.00000 -0.01279 -0.01289 -1.59300 D32 -1.33455 -0.00074 0.00000 -0.04143 -0.04117 -1.37573 D33 2.31372 0.00054 0.00000 0.02527 0.02526 2.33897 D34 0.44182 -0.00015 0.00000 -0.01494 -0.01494 0.42688 D35 -1.69635 -0.00066 0.00000 -0.03776 -0.03751 -1.73386 D36 1.95192 0.00062 0.00000 0.02894 0.02892 1.98084 D37 0.08002 -0.00007 0.00000 -0.01127 -0.01127 0.06875 D38 -2.49245 0.00019 0.00000 0.01756 0.01756 -2.47489 D39 -1.45262 0.00002 0.00000 0.00857 0.00846 -1.44416 D40 -1.98766 0.00025 0.00000 0.00683 0.00681 -1.98085 D41 1.63321 0.00042 0.00000 0.02793 0.02793 1.66115 D42 2.67304 0.00026 0.00000 0.01894 0.01884 2.69188 D43 2.13800 0.00048 0.00000 0.01720 0.01718 2.15518 D44 2.04918 0.00015 0.00000 0.01351 0.01360 2.06278 D45 3.08901 -0.00001 0.00000 0.00451 0.00450 3.09351 D46 2.55397 0.00021 0.00000 0.00277 0.00285 2.55682 D47 2.51674 0.00009 0.00000 0.00861 0.00869 2.52543 D48 -2.72662 -0.00008 0.00000 -0.00038 -0.00040 -2.72703 D49 3.02152 0.00015 0.00000 -0.00213 -0.00206 3.01946 D50 0.89676 -0.00007 0.00000 -0.00122 -0.00091 0.89586 D51 -2.42957 0.00002 0.00000 0.00425 0.00436 -2.42521 D52 2.43126 -0.00009 0.00000 -0.00571 -0.00578 2.42548 D53 3.13976 0.00001 0.00000 0.00068 0.00068 3.14043 D54 -1.71477 0.00008 0.00000 0.00768 0.00789 -1.70688 D55 -3.13713 -0.00003 0.00000 -0.00227 -0.00225 -3.13938 D56 -2.42863 0.00007 0.00000 0.00412 0.00420 -2.42443 D57 3.14099 0.00001 0.00000 0.00092 0.00091 -3.14129 D58 1.71863 -0.00009 0.00000 -0.00903 -0.00923 1.70940 D59 2.42713 0.00000 0.00000 -0.00264 -0.00278 2.42435 D60 -1.64390 -0.00023 0.00000 -0.01974 -0.01981 -1.66371 D61 -2.67387 -0.00025 0.00000 -0.01823 -0.01828 -2.69214 D62 -2.15216 -0.00032 0.00000 -0.01000 -0.00997 -2.16213 D63 2.48590 -0.00010 0.00000 -0.01244 -0.01247 2.47343 D64 1.45594 -0.00012 0.00000 -0.01094 -0.01094 1.44500 D65 1.97765 -0.00020 0.00000 -0.00270 -0.00263 1.97502 D66 -2.05647 0.00000 0.00000 -0.00655 -0.00664 -2.06311 D67 -3.08643 -0.00002 0.00000 -0.00504 -0.00511 -3.09154 D68 -2.56472 -0.00010 0.00000 0.00319 0.00320 -2.56152 D69 -2.51994 0.00001 0.00000 -0.00456 -0.00461 -2.52455 D70 2.73329 0.00000 0.00000 -0.00306 -0.00308 2.73021 D71 -3.02819 -0.00008 0.00000 0.00518 0.00523 -3.02296 D72 -2.55259 -0.00023 0.00000 -0.00344 -0.00352 -2.55611 D73 -3.01973 -0.00016 0.00000 0.00143 0.00134 -3.01838 D74 -2.14181 -0.00045 0.00000 -0.01578 -0.01579 -2.15760 D75 1.98128 -0.00023 0.00000 -0.00376 -0.00376 1.97752 D76 -2.04563 -0.00016 0.00000 -0.01416 -0.01423 -2.05986 D77 -2.51276 -0.00009 0.00000 -0.00929 -0.00937 -2.52213 D78 -1.63485 -0.00038 0.00000 -0.02650 -0.02650 -1.66135 D79 2.48825 -0.00015 0.00000 -0.01448 -0.01447 2.47377 D80 -3.08392 -0.00002 0.00000 -0.00624 -0.00622 -3.09015 D81 2.73213 0.00005 0.00000 -0.00136 -0.00136 2.73077 D82 -2.67315 -0.00024 0.00000 -0.01858 -0.01849 -2.69164 D83 1.44995 -0.00002 0.00000 -0.00656 -0.00646 1.44349 D84 2.04286 0.00018 0.00000 -0.00226 -0.00238 2.04048 D85 0.89058 -0.00006 0.00000 0.00203 0.00229 0.89287 D86 -0.43358 0.00010 0.00000 0.01233 0.01228 -0.42130 D87 -0.07143 0.00003 0.00000 0.00860 0.00858 -0.06284 D88 1.59616 -0.00007 0.00000 0.00556 0.00563 1.60179 D89 -1.23156 0.00071 0.00000 0.03958 0.03967 -1.19190 D90 1.32840 0.00078 0.00000 0.04658 0.04628 1.37468 D91 1.69056 0.00071 0.00000 0.04285 0.04258 1.73314 D92 -2.92505 0.00061 0.00000 0.03981 0.03963 -2.88542 D93 0.53042 0.00140 0.00000 0.07383 0.07367 0.60408 D94 -2.31051 -0.00058 0.00000 -0.02755 -0.02750 -2.33800 D95 -1.94835 -0.00065 0.00000 -0.03129 -0.03119 -1.97954 D96 -0.28076 -0.00075 0.00000 -0.03433 -0.03415 -0.31491 D97 -3.10849 0.00003 0.00000 -0.00031 -0.00011 -3.10860 D98 0.43965 -0.00019 0.00000 -0.01521 -0.01527 0.42438 D99 -1.32586 -0.00068 0.00000 -0.04499 -0.04482 -1.37069 D100 2.31792 0.00060 0.00000 0.02462 0.02451 2.34243 D101 0.07582 -0.00009 0.00000 -0.01001 -0.01006 0.06576 D102 -1.68969 -0.00058 0.00000 -0.03978 -0.03962 -1.72931 D103 1.95410 0.00071 0.00000 0.02983 0.02971 1.98381 D104 1.24108 -0.00089 0.00000 -0.04591 -0.04600 1.19508 D105 -0.52443 -0.00138 0.00000 -0.07568 -0.07556 -0.59998 D106 3.11936 -0.00010 0.00000 -0.00607 -0.00622 3.11313 D107 -1.58663 -0.00011 0.00000 -0.01188 -0.01195 -1.59858 D108 2.93105 -0.00060 0.00000 -0.04165 -0.04151 2.88954 D109 0.29165 0.00069 0.00000 0.02796 0.02782 0.31947 Item Value Threshold Converged? Maximum Force 0.002232 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.081082 0.001800 NO RMS Displacement 0.013299 0.001200 NO Predicted change in Energy=-1.855749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729910 -2.063142 0.054294 2 1 0 0.670583 -3.122706 0.218175 3 1 0 -0.183237 -1.534760 0.263421 4 6 0 1.946058 -1.423315 0.252190 5 1 0 1.953631 -0.349621 0.318036 6 6 0 3.135601 -2.073945 -0.046579 7 1 0 3.201078 -3.133798 0.115000 8 1 0 4.066871 -1.552379 0.086253 9 6 0 0.641486 -2.147615 -1.954914 10 1 0 0.574920 -1.087421 -2.112949 11 1 0 -0.289586 -2.669636 -2.087163 12 6 0 1.831383 -2.795950 -2.256127 13 1 0 1.824622 -3.869243 -2.327565 14 6 0 3.047265 -2.155652 -2.056143 15 1 0 3.104801 -1.095410 -2.216272 16 1 0 3.961030 -2.681233 -2.269596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073803 0.000000 3 H 1.075527 1.803505 0.000000 4 C 1.388365 2.125070 2.132239 0.000000 5 H 2.122077 3.057153 2.444124 1.075738 0.000000 6 C 2.407829 2.691897 3.376612 1.388379 2.122096 7 H 2.693819 2.532622 3.746003 2.125946 3.057611 8 H 3.375975 3.744075 4.253835 2.131206 2.442567 9 C 2.012926 2.382009 2.444744 2.664175 3.181322 10 H 2.381805 3.096074 2.534176 2.754402 2.890482 11 H 2.448069 2.538066 2.612374 3.467563 4.024857 12 C 2.662385 2.752525 3.463729 2.861631 3.553278 13 H 3.183339 2.893081 4.024242 3.557028 4.404950 14 C 3.135703 3.428751 4.025174 2.660333 3.177185 15 H 3.425213 3.995232 4.141630 2.746545 2.881685 16 H 4.027734 4.148608 4.990544 3.464373 4.020188 6 7 8 9 10 6 C 0.000000 7 H 1.074096 0.000000 8 H 1.075611 1.803138 0.000000 9 C 3.141302 3.436366 4.031616 0.000000 10 H 3.435142 4.006010 4.152878 1.073972 0.000000 11 H 4.031219 4.153276 4.995068 1.075588 1.803175 12 C 2.665404 2.759067 3.468518 1.388136 2.125622 13 H 3.185068 2.898558 4.027661 2.121952 3.057179 14 C 2.013163 2.386270 2.448140 2.407921 2.693851 15 H 2.380345 3.098245 2.536931 2.691350 2.532003 16 H 2.447844 2.543353 2.614486 3.376855 3.745733 11 12 13 14 15 11 H 0.000000 12 C 2.131434 0.000000 13 H 2.442688 1.075689 0.000000 14 C 3.376346 1.388648 2.122479 0.000000 15 H 3.743891 2.124857 3.057023 1.073809 0.000000 16 H 4.254545 2.132778 2.445193 1.075531 1.803000 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 -0.925951 -1.238680 0.259071 2 1 0 -0.762590 -1.294304 1.318917 3 1 0 -1.209061 -2.173514 -0.191144 4 6 0 -1.401138 -0.051911 -0.282533 5 1 0 -1.783173 -0.066160 -1.288047 6 6 0 -1.018457 1.167371 0.260145 7 1 0 -0.862765 1.236336 1.320658 8 1 0 -1.373917 2.077126 -0.190336 9 6 0 1.018096 -1.167502 -0.258120 10 1 0 0.859017 -1.237836 -1.317914 11 1 0 1.373120 -2.077097 0.192971 12 6 0 1.402392 0.052290 0.281644 13 1 0 1.789565 0.067782 1.285120 14 6 0 0.925100 1.238622 -0.259792 15 1 0 0.758110 1.292155 -1.319185 16 1 0 1.211445 2.174370 0.186469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989022 4.0725995 2.4926103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3177227744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619174382 A.U. after 13 cycles Convg = 0.8888D-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 -0.000075134 0.000504849 -0.000646129 2 1 -0.000442599 -0.000010993 0.001129960 3 1 -0.000053982 0.000080525 0.000542966 4 6 -0.000230818 -0.000148681 0.003305524 5 1 0.000027867 -0.000042188 0.000350892 6 6 -0.000018271 0.000449860 -0.000704660 7 1 0.000352796 0.000133053 0.000768476 8 1 0.000142100 0.000051755 0.000256207 9 6 0.000006287 -0.000270273 0.000637990 10 1 -0.000416946 -0.000092439 -0.000990895 11 1 -0.000119101 -0.000069141 -0.000340513 12 6 0.000291637 -0.000042432 -0.003187194 13 1 0.000006415 0.000008927 -0.000253532 14 6 0.000030866 -0.000386353 0.000722783 15 1 0.000466194 0.000016024 -0.001203016 16 1 0.000032688 -0.000182494 -0.000388860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305524 RMS 0.000786804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631910 RMS 0.000128674 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03515 0.00376 0.00601 0.00697 0.00759 Eigenvalues --- 0.00840 0.01187 0.01219 0.01249 0.01303 Eigenvalues --- 0.01349 0.01396 0.01504 0.01571 0.01596 Eigenvalues --- 0.01659 0.01798 0.01967 0.02543 0.03048 Eigenvalues --- 0.03080 0.03298 0.03328 0.04658 0.05507 Eigenvalues --- 0.05646 0.05998 0.06584 0.17604 0.21509 Eigenvalues --- 0.21926 0.25412 0.25636 0.26544 0.27392 Eigenvalues --- 0.27941 0.30691 0.30955 0.31398 0.32348 Eigenvalues --- 0.39032 0.39094 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 -0.30128 0.29516 0.18557 -0.18472 -0.15503 D106 D5 R23 R29 R12 1 -0.14583 -0.13839 0.13408 0.13304 -0.13291 RFO step: Lambda0=2.505046489D-08 Lambda=-2.70067292D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00569189 RMS(Int)= 0.00003070 Iteration 2 RMS(Cart)= 0.00001730 RMS(Int)= 0.00002268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02919 0.00005 0.00000 0.00099 0.00100 2.03020 R2 2.03245 0.00003 0.00000 0.00062 0.00062 2.03307 R3 2.62363 0.00008 0.00000 0.00206 0.00207 2.62570 R4 3.80388 0.00008 0.00000 0.01093 0.01094 3.81482 R5 4.50096 0.00016 0.00000 0.01845 0.01846 4.51942 R6 4.62618 0.00018 0.00000 0.01604 0.01606 4.64224 R7 5.03118 0.00046 0.00000 0.02341 0.02340 5.05458 R8 4.50134 0.00017 0.00000 0.01832 0.01833 4.51968 R9 5.20152 0.00058 0.00000 0.04301 0.04298 5.24449 R10 4.61990 0.00025 0.00000 0.02147 0.02149 4.64139 R11 2.03285 -0.00002 0.00000 0.00032 0.00032 2.03317 R12 2.62366 0.00020 0.00000 0.00144 0.00145 2.62511 R13 5.03456 0.00029 0.00000 0.02044 0.02042 5.05498 R14 5.20506 0.00045 0.00000 0.03955 0.03951 5.24457 R15 5.40770 0.00059 0.00000 0.02856 0.02857 5.43627 R16 5.02730 0.00044 0.00000 0.02599 0.02597 5.05327 R17 5.19022 0.00063 0.00000 0.04969 0.04964 5.23986 R18 2.02975 -0.00003 0.00000 0.00061 0.00063 2.03037 R19 2.03261 0.00007 0.00000 0.00033 0.00033 2.03294 R20 5.03688 0.00026 0.00000 0.01806 0.01804 5.05492 R21 3.80433 0.00005 0.00000 0.01070 0.01071 3.81504 R22 4.49820 0.00017 0.00000 0.02045 0.02047 4.51867 R23 4.62575 0.00019 0.00000 0.01649 0.01652 4.64227 R24 5.21388 0.00034 0.00000 0.03090 0.03087 5.24475 R25 4.50940 0.00007 0.00000 0.01175 0.01177 4.52117 R26 4.62631 0.00014 0.00000 0.01569 0.01570 4.64202 R27 2.02951 -0.00002 0.00000 0.00078 0.00080 2.03032 R28 2.03257 0.00007 0.00000 0.00035 0.00034 2.03291 R29 2.62320 0.00026 0.00000 0.00197 0.00198 2.62518 R30 2.03276 0.00001 0.00000 0.00037 0.00037 2.03312 R31 2.62416 0.00008 0.00000 0.00141 0.00142 2.62559 R32 2.02920 0.00006 0.00000 0.00084 0.00086 2.03006 R33 2.03246 0.00005 0.00000 0.00059 0.00059 2.03305 A1 1.99126 -0.00008 0.00000 -0.00589 -0.00595 1.98530 A2 2.07303 0.00000 0.00000 0.00090 0.00086 2.07388 A3 2.14064 0.00001 0.00000 0.00166 0.00162 2.14225 A4 1.43643 0.00002 0.00000 0.00126 0.00130 1.43773 A5 2.08241 -0.00004 0.00000 -0.00401 -0.00403 2.07838 A6 1.49114 0.00009 0.00000 0.00331 0.00336 1.49450 A7 1.50898 0.00009 0.00000 0.01022 0.01021 1.51920 A8 2.28526 0.00009 0.00000 0.00358 0.00358 2.28884 A9 2.21887 0.00008 0.00000 0.00296 0.00293 2.22180 A10 0.76474 -0.00004 0.00000 -0.00417 -0.00417 0.76057 A11 0.86328 -0.00002 0.00000 -0.00361 -0.00361 0.85967 A12 0.85660 -0.00001 0.00000 -0.00421 -0.00420 0.85240 A13 2.06561 -0.00001 0.00000 -0.00268 -0.00266 2.06295 A14 2.09887 -0.00002 0.00000 0.00358 0.00351 2.10237 A15 1.68308 -0.00007 0.00000 -0.00318 -0.00318 1.67990 A16 1.87179 -0.00009 0.00000 -0.00518 -0.00516 1.86663 A17 2.06562 -0.00001 0.00000 -0.00235 -0.00232 2.06330 A18 1.90234 0.00005 0.00000 0.00593 0.00592 1.90827 A19 1.50510 0.00009 0.00000 0.00846 0.00845 1.51355 A20 2.13257 0.00004 0.00000 0.00373 0.00374 2.13631 A21 1.90176 0.00006 0.00000 0.00609 0.00608 1.90784 A22 1.50363 0.00009 0.00000 0.00927 0.00926 1.51289 A23 1.68491 -0.00011 0.00000 -0.00497 -0.00498 1.67993 A24 1.87431 -0.00015 0.00000 -0.00723 -0.00722 1.86709 A25 0.93853 -0.00002 0.00000 -0.00300 -0.00299 0.93554 A26 1.04082 -0.00003 0.00000 -0.00291 -0.00290 1.03791 A27 0.77544 -0.00004 0.00000 -0.00465 -0.00463 0.77081 A28 1.04091 -0.00003 0.00000 -0.00305 -0.00304 1.03787 A29 0.95663 -0.00001 0.00000 -0.00058 -0.00058 0.95605 A30 0.77615 -0.00007 0.00000 -0.00512 -0.00509 0.77107 A31 2.07404 -0.00004 0.00000 0.00017 0.00014 2.07418 A32 2.08059 -0.00001 0.00000 -0.00248 -0.00251 2.07808 A33 2.21505 0.00012 0.00000 0.00609 0.00605 2.22110 A34 1.99009 -0.00006 0.00000 -0.00486 -0.00488 1.98521 A35 2.14545 0.00001 0.00000 -0.00226 -0.00231 2.14314 A36 1.44170 0.00001 0.00000 -0.00267 -0.00263 1.43906 A37 2.28813 0.00001 0.00000 0.00112 0.00112 2.28924 A38 1.49515 0.00001 0.00000 0.00024 0.00029 1.49544 A39 1.51126 0.00004 0.00000 0.00756 0.00755 1.51881 A40 0.86244 -0.00001 0.00000 -0.00284 -0.00283 0.85961 A41 0.85656 -0.00003 0.00000 -0.00395 -0.00394 0.85263 A42 0.76493 -0.00003 0.00000 -0.00427 -0.00426 0.76066 A43 0.76546 -0.00004 0.00000 -0.00476 -0.00475 0.76070 A44 0.86259 -0.00002 0.00000 -0.00294 -0.00294 0.85966 A45 2.14017 0.00004 0.00000 0.00188 0.00182 2.14199 A46 1.49479 0.00002 0.00000 0.00030 0.00035 1.49514 A47 0.85704 -0.00004 0.00000 -0.00447 -0.00446 0.85258 A48 1.43553 0.00005 0.00000 0.00181 0.00186 1.43739 A49 1.51198 0.00005 0.00000 0.00767 0.00766 1.51964 A50 2.21824 0.00008 0.00000 0.00374 0.00371 2.22194 A51 2.28854 0.00001 0.00000 0.00095 0.00095 2.28949 A52 1.99036 -0.00007 0.00000 -0.00526 -0.00530 1.98506 A53 2.07403 -0.00002 0.00000 0.00003 -0.00003 2.07400 A54 2.08135 -0.00003 0.00000 -0.00304 -0.00305 2.07829 A55 0.93787 -0.00002 0.00000 -0.00246 -0.00246 0.93541 A56 1.03945 -0.00003 0.00000 -0.00175 -0.00175 1.03770 A57 1.90674 0.00004 0.00000 0.00219 0.00219 1.90893 A58 1.68138 -0.00007 0.00000 -0.00198 -0.00198 1.67939 A59 0.77547 -0.00007 0.00000 -0.00463 -0.00460 0.77087 A60 1.03948 -0.00003 0.00000 -0.00186 -0.00186 1.03761 A61 0.95488 -0.00001 0.00000 0.00092 0.00092 0.95580 A62 1.50936 0.00008 0.00000 0.00488 0.00487 1.51423 A63 1.86976 -0.00009 0.00000 -0.00344 -0.00343 1.86633 A64 0.77496 -0.00005 0.00000 -0.00415 -0.00412 0.77084 A65 2.13775 0.00001 0.00000 -0.00070 -0.00069 2.13706 A66 1.68408 -0.00011 0.00000 -0.00413 -0.00414 1.67994 A67 1.90541 0.00004 0.00000 0.00285 0.00285 1.90826 A68 1.87156 -0.00013 0.00000 -0.00505 -0.00505 1.86651 A69 1.50877 0.00007 0.00000 0.00480 0.00479 1.51357 A70 2.06580 0.00000 0.00000 -0.00267 -0.00266 2.06314 A71 2.09895 -0.00004 0.00000 0.00351 0.00346 2.10241 A72 2.06591 -0.00001 0.00000 -0.00285 -0.00284 2.06307 A73 0.86329 -0.00003 0.00000 -0.00355 -0.00354 0.85975 A74 0.85693 -0.00001 0.00000 -0.00444 -0.00443 0.85250 A75 2.28949 0.00005 0.00000 0.00007 0.00006 2.28955 A76 0.76403 -0.00002 0.00000 -0.00352 -0.00352 0.76051 A77 2.13762 0.00004 0.00000 0.00395 0.00389 2.14150 A78 1.49623 0.00006 0.00000 -0.00046 -0.00042 1.49581 A79 2.21971 0.00009 0.00000 0.00211 0.00208 2.22178 A80 1.43526 0.00003 0.00000 0.00239 0.00243 1.43769 A81 1.51102 0.00007 0.00000 0.00789 0.00789 1.51891 A82 2.07226 0.00001 0.00000 0.00137 0.00132 2.07357 A83 2.08287 -0.00006 0.00000 -0.00399 -0.00399 2.07888 A84 1.99038 -0.00007 0.00000 -0.00507 -0.00511 1.98527 D1 -2.89117 0.00016 0.00000 0.01871 0.01870 -2.87248 D2 0.60021 0.00032 0.00000 0.02381 0.02385 0.62406 D3 1.37404 0.00014 0.00000 0.01451 0.01450 1.38854 D4 1.73346 0.00010 0.00000 0.01157 0.01156 1.74501 D5 -0.31859 -0.00010 0.00000 -0.00025 -0.00023 -0.31882 D6 -3.11039 0.00005 0.00000 0.00486 0.00492 -3.10547 D7 -2.33656 -0.00013 0.00000 -0.00444 -0.00443 -2.34099 D8 -1.97714 -0.00016 0.00000 -0.00739 -0.00737 -1.98451 D9 1.59516 0.00007 0.00000 0.01387 0.01386 1.60902 D10 -1.19664 0.00022 0.00000 0.01897 0.01901 -1.17763 D11 -0.42281 0.00004 0.00000 0.00967 0.00966 -0.41315 D12 -0.06339 0.00001 0.00000 0.00673 0.00672 -0.05667 D13 2.55930 -0.00001 0.00000 -0.00671 -0.00672 2.55258 D14 3.02069 -0.00004 0.00000 -0.00880 -0.00880 3.01189 D15 -1.97693 0.00001 0.00000 -0.00516 -0.00518 -1.98210 D16 2.15892 0.00003 0.00000 -0.00180 -0.00181 2.15710 D17 2.06512 0.00005 0.00000 0.00574 0.00574 2.07086 D18 2.52651 0.00002 0.00000 0.00365 0.00366 2.53017 D19 -2.47111 0.00007 0.00000 0.00729 0.00728 -2.46382 D20 1.66474 0.00009 0.00000 0.01065 0.01065 1.67539 D21 3.09471 0.00001 0.00000 0.00368 0.00367 3.09839 D22 -2.72708 -0.00002 0.00000 0.00159 0.00159 -2.72549 D23 -1.44151 0.00002 0.00000 0.00522 0.00522 -1.43630 D24 2.69433 0.00005 0.00000 0.00859 0.00858 2.70291 D25 2.03803 -0.00002 0.00000 -0.00774 -0.00776 2.03026 D26 -0.60380 -0.00030 0.00000 -0.02013 -0.02017 -0.62397 D27 3.11090 -0.00007 0.00000 -0.00508 -0.00514 3.10575 D28 1.19880 -0.00022 0.00000 -0.01933 -0.01938 1.17942 D29 2.88758 -0.00014 0.00000 -0.01496 -0.01495 2.87263 D30 0.31910 0.00009 0.00000 0.00009 0.00007 0.31917 D31 -1.59300 -0.00007 0.00000 -0.01415 -0.01416 -1.60716 D32 -1.37573 -0.00015 0.00000 -0.01200 -0.01199 -1.38772 D33 2.33897 0.00008 0.00000 0.00304 0.00304 2.34201 D34 0.42688 -0.00008 0.00000 -0.01120 -0.01120 0.41568 D35 -1.73386 -0.00012 0.00000 -0.00984 -0.00983 -1.74369 D36 1.98084 0.00011 0.00000 0.00520 0.00520 1.98604 D37 0.06875 -0.00005 0.00000 -0.00904 -0.00904 0.05970 D38 -2.47489 0.00007 0.00000 0.01083 0.01083 -2.46406 D39 -1.44416 0.00004 0.00000 0.00774 0.00773 -1.43643 D40 -1.98085 0.00004 0.00000 -0.00141 -0.00142 -1.98227 D41 1.66115 0.00012 0.00000 0.01373 0.01372 1.67487 D42 2.69188 0.00009 0.00000 0.01064 0.01062 2.70250 D43 2.15518 0.00008 0.00000 0.00149 0.00148 2.15666 D44 2.06278 0.00004 0.00000 0.00788 0.00788 2.07067 D45 3.09351 0.00001 0.00000 0.00479 0.00478 3.09830 D46 2.55682 0.00000 0.00000 -0.00436 -0.00436 2.55246 D47 2.52543 0.00001 0.00000 0.00478 0.00478 2.53021 D48 -2.72703 -0.00002 0.00000 0.00170 0.00168 -2.72534 D49 3.01946 -0.00003 0.00000 -0.00746 -0.00746 3.01200 D50 0.89586 0.00001 0.00000 0.00569 0.00573 0.90159 D51 -2.42521 0.00003 0.00000 0.00475 0.00476 -2.42044 D52 2.42548 -0.00007 0.00000 -0.00460 -0.00461 2.42087 D53 3.14043 0.00000 0.00000 0.00049 0.00049 3.14093 D54 -1.70688 0.00009 0.00000 0.00806 0.00809 -1.69879 D55 -3.13938 0.00000 0.00000 -0.00129 -0.00128 -3.14066 D56 -2.42443 0.00006 0.00000 0.00380 0.00382 -2.42061 D57 -3.14129 0.00001 0.00000 0.00036 0.00035 -3.14093 D58 1.70940 -0.00009 0.00000 -0.00898 -0.00902 1.70038 D59 2.42435 -0.00002 0.00000 -0.00390 -0.00392 2.42043 D60 -1.66371 -0.00010 0.00000 -0.01122 -0.01122 -1.67493 D61 -2.69214 -0.00008 0.00000 -0.01014 -0.01014 -2.70228 D62 -2.16213 -0.00003 0.00000 0.00276 0.00277 -2.15936 D63 2.47343 -0.00007 0.00000 -0.00887 -0.00887 2.46456 D64 1.44500 -0.00006 0.00000 -0.00779 -0.00779 1.43721 D65 1.97502 0.00000 0.00000 0.00511 0.00512 1.98013 D66 -2.06311 -0.00005 0.00000 -0.00622 -0.00623 -2.06934 D67 -3.09154 -0.00004 0.00000 -0.00515 -0.00515 -3.09668 D68 -2.56152 0.00002 0.00000 0.00776 0.00776 -2.55376 D69 -2.52455 -0.00002 0.00000 -0.00403 -0.00404 -2.52859 D70 2.73021 0.00000 0.00000 -0.00296 -0.00296 2.72725 D71 -3.02296 0.00005 0.00000 0.00995 0.00995 -3.01301 D72 -2.55611 -0.00002 0.00000 0.00370 0.00370 -2.55241 D73 -3.01838 0.00001 0.00000 0.00663 0.00663 -3.01175 D74 -2.15760 -0.00008 0.00000 -0.00054 -0.00053 -2.15814 D75 1.97752 -0.00004 0.00000 0.00343 0.00344 1.98096 D76 -2.05986 -0.00004 0.00000 -0.00891 -0.00891 -2.06877 D77 -2.52213 -0.00001 0.00000 -0.00598 -0.00598 -2.52811 D78 -1.66135 -0.00010 0.00000 -0.01315 -0.01315 -1.67450 D79 2.47377 -0.00006 0.00000 -0.00918 -0.00917 2.46460 D80 -3.09015 -0.00002 0.00000 -0.00621 -0.00620 -3.09635 D81 2.73077 0.00001 0.00000 -0.00327 -0.00327 2.72750 D82 -2.69164 -0.00008 0.00000 -0.01045 -0.01044 -2.70207 D83 1.44349 -0.00004 0.00000 -0.00648 -0.00646 1.43703 D84 2.04048 -0.00003 0.00000 -0.00845 -0.00848 2.03200 D85 0.89287 0.00000 0.00000 0.00739 0.00742 0.90029 D86 -0.42130 0.00004 0.00000 0.00847 0.00845 -0.41285 D87 -0.06284 0.00001 0.00000 0.00627 0.00627 -0.05657 D88 1.60179 0.00002 0.00000 0.00815 0.00814 1.60993 D89 -1.19190 0.00018 0.00000 0.01517 0.01519 -1.17670 D90 1.37468 0.00016 0.00000 0.01389 0.01388 1.38856 D91 1.73314 0.00013 0.00000 0.01170 0.01170 1.74484 D92 -2.88542 0.00014 0.00000 0.01357 0.01357 -2.87184 D93 0.60408 0.00030 0.00000 0.02059 0.02062 0.62471 D94 -2.33800 -0.00008 0.00000 -0.00342 -0.00341 -2.34141 D95 -1.97954 -0.00011 0.00000 -0.00561 -0.00560 -1.98514 D96 -0.31491 -0.00010 0.00000 -0.00374 -0.00372 -0.31864 D97 -3.10860 0.00005 0.00000 0.00328 0.00333 -3.10527 D98 0.42438 -0.00003 0.00000 -0.00953 -0.00952 0.41486 D99 -1.37069 -0.00015 0.00000 -0.01579 -0.01579 -1.38648 D100 2.34243 0.00009 0.00000 0.00034 0.00033 2.34276 D101 0.06576 0.00001 0.00000 -0.00694 -0.00693 0.05883 D102 -1.72931 -0.00012 0.00000 -0.01320 -0.01320 -1.74251 D103 1.98381 0.00013 0.00000 0.00293 0.00292 1.98673 D104 1.19508 -0.00019 0.00000 -0.01675 -0.01677 1.17831 D105 -0.59998 -0.00031 0.00000 -0.02301 -0.02304 -0.62303 D106 3.11313 -0.00007 0.00000 -0.00688 -0.00693 3.10621 D107 -1.59858 -0.00003 0.00000 -0.00977 -0.00976 -1.60834 D108 2.88954 -0.00016 0.00000 -0.01603 -0.01603 2.87351 D109 0.31947 0.00009 0.00000 0.00011 0.00009 0.31956 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.036303 0.001800 NO RMS Displacement 0.005693 0.001200 NO Predicted change in Energy=-1.382124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727014 -2.061004 0.057619 2 1 0 0.659576 -3.119440 0.228967 3 1 0 -0.182986 -1.528559 0.271783 4 6 0 1.945524 -1.425510 0.262502 5 1 0 1.952918 -0.352229 0.337247 6 6 0 3.136678 -2.070736 -0.045014 7 1 0 3.210065 -3.129848 0.120180 8 1 0 4.065721 -1.545700 0.091116 9 6 0 0.640335 -2.149784 -1.957281 10 1 0 0.566150 -1.090740 -2.122366 11 1 0 -0.288423 -2.675330 -2.093247 12 6 0 1.831949 -2.793963 -2.265369 13 1 0 1.825127 -3.867166 -2.340938 14 6 0 3.050002 -2.157842 -2.060102 15 1 0 3.116161 -1.099132 -2.229802 16 1 0 3.960603 -2.688843 -2.275236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074335 0.000000 3 H 1.075855 1.800735 0.000000 4 C 1.389460 2.127014 2.131023 0.000000 5 H 2.121544 3.056455 2.439287 1.075906 0.000000 6 C 2.411868 2.703863 3.378532 1.389147 2.121480 7 H 2.704050 2.552829 3.754983 2.126990 3.056584 8 H 3.378407 3.754662 4.252581 2.130506 2.439035 9 C 2.018716 2.391711 2.456115 2.674982 3.196707 10 H 2.391574 3.106948 2.546535 2.775309 2.918599 11 H 2.456569 2.547276 2.630507 3.478811 4.040756 12 C 2.674767 2.775267 3.478268 2.876751 3.570757 13 H 3.197053 2.919249 4.040781 3.571286 4.420836 14 C 3.144900 3.446541 4.035579 2.674074 3.195484 15 H 3.444636 4.020200 4.162536 2.772814 2.915603 16 H 4.036396 4.165720 5.000289 3.478027 4.039262 6 7 8 9 10 6 C 0.000000 7 H 1.074427 0.000000 8 H 1.075787 1.800700 0.000000 9 C 3.145590 3.446720 4.036597 0.000000 10 H 3.447230 4.022097 4.165752 1.074398 0.000000 11 H 4.036348 4.164764 5.000608 1.075768 1.800575 12 C 2.674948 2.775404 3.478638 1.389183 2.126891 13 H 3.196653 2.918697 4.040341 2.121397 3.056360 14 C 2.018831 2.392498 2.456449 2.411873 2.704090 15 H 2.391179 3.107257 2.547106 2.703304 2.552287 16 H 2.456583 2.548688 2.630104 3.378736 3.754945 11 12 13 14 15 11 H 0.000000 12 C 2.130652 0.000000 13 H 2.439040 1.075882 0.000000 14 C 3.378458 1.389402 2.121551 0.000000 15 H 3.754230 2.126715 3.056327 1.074264 0.000000 16 H 4.252943 2.131270 2.439881 1.075843 1.800647 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 -0.970277 -1.210617 0.256474 2 1 0 -0.816994 -1.280615 1.317511 3 1 0 -1.289788 -2.132478 -0.196900 4 6 0 -1.410977 -0.006478 -0.278718 5 1 0 -1.800614 -0.008185 -1.281591 6 6 0 -0.982142 1.201221 0.257279 7 1 0 -0.829371 1.272184 1.318419 8 1 0 -1.310994 2.120049 -0.195412 9 6 0 0.982207 -1.201342 -0.256299 10 1 0 0.829390 -1.273106 -1.317349 11 1 0 1.311040 -2.119890 0.196930 12 6 0 1.411255 0.006839 0.278532 13 1 0 1.801629 0.009156 1.281091 14 6 0 0.970025 1.210501 -0.257149 15 1 0 0.815148 1.279141 -1.317972 16 1 0 1.290006 2.133001 0.194564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912054 4.0394702 2.4745140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8287586454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619318639 A.U. after 12 cycles Convg = 0.3031D-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 0.000129181 -0.000139610 0.000102153 2 1 0.000022962 0.000025080 -0.000020833 3 1 -0.000005978 0.000213326 -0.000038202 4 6 -0.000262875 0.000100527 0.000329629 5 1 0.000024138 -0.000053347 0.000075064 6 6 0.000019578 -0.000250732 0.000129815 7 1 -0.000050903 0.000089417 -0.000070732 8 1 0.000072549 0.000226630 -0.000076874 9 6 -0.000005615 0.000351181 -0.000081091 10 1 0.000041349 -0.000065688 0.000034579 11 1 -0.000067391 -0.000252983 0.000065917 12 6 0.000235205 -0.000197991 -0.000284192 13 1 -0.000000781 0.000032020 -0.000078706 14 6 -0.000151161 0.000154721 -0.000118661 15 1 0.000010551 0.000018603 -0.000027090 16 1 -0.000010808 -0.000251156 0.000059225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351181 RMS 0.000142279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121026 RMS 0.000031658 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03509 0.00375 0.00600 0.00688 0.00704 Eigenvalues --- 0.00839 0.01186 0.01217 0.01248 0.01300 Eigenvalues --- 0.01326 0.01396 0.01508 0.01571 0.01598 Eigenvalues --- 0.01698 0.01797 0.01966 0.02535 0.03037 Eigenvalues --- 0.03071 0.03293 0.03324 0.04643 0.05489 Eigenvalues --- 0.05619 0.05973 0.06542 0.17567 0.21486 Eigenvalues --- 0.21905 0.25390 0.25617 0.26483 0.27361 Eigenvalues --- 0.27912 0.30681 0.30929 0.31373 0.32330 Eigenvalues --- 0.39031 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 -0.30164 0.29571 0.18574 -0.18464 -0.15415 D106 D5 R23 R12 R29 1 -0.14529 -0.13771 0.13423 -0.13363 0.13362 RFO step: Lambda0=2.028319755D-09 Lambda=-6.00795695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090719 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03020 -0.00002 0.00000 -0.00015 -0.00015 2.03005 R2 2.03307 0.00007 0.00000 0.00022 0.00022 2.03329 R3 2.62570 -0.00009 0.00000 -0.00028 -0.00028 2.62541 R4 3.81482 0.00002 0.00000 0.00219 0.00219 3.81701 R5 4.51942 -0.00002 0.00000 0.00118 0.00118 4.52060 R6 4.64224 0.00005 0.00000 0.00086 0.00086 4.64310 R7 5.05458 0.00007 0.00000 0.00320 0.00320 5.05778 R8 4.51968 -0.00001 0.00000 0.00086 0.00086 4.52053 R9 5.24449 0.00002 0.00000 0.00338 0.00338 5.24788 R10 4.64139 0.00002 0.00000 0.00184 0.00184 4.64322 R11 2.03317 -0.00005 0.00000 -0.00008 -0.00008 2.03308 R12 2.62511 0.00005 0.00000 0.00041 0.00042 2.62552 R13 5.05498 0.00001 0.00000 0.00271 0.00271 5.05769 R14 5.24457 -0.00002 0.00000 0.00312 0.00312 5.24769 R15 5.43627 0.00012 0.00000 0.00379 0.00379 5.44006 R16 5.05327 0.00007 0.00000 0.00397 0.00397 5.05723 R17 5.23986 0.00005 0.00000 0.00597 0.00597 5.24583 R18 2.03037 -0.00006 0.00000 -0.00027 -0.00027 2.03010 R19 2.03294 0.00010 0.00000 0.00026 0.00026 2.03321 R20 5.05492 0.00002 0.00000 0.00242 0.00242 5.05734 R21 3.81504 0.00002 0.00000 0.00201 0.00201 3.81705 R22 4.51867 0.00001 0.00000 0.00153 0.00153 4.52020 R23 4.64227 0.00002 0.00000 0.00123 0.00123 4.64350 R24 5.24475 -0.00004 0.00000 0.00190 0.00190 5.24665 R25 4.52117 -0.00003 0.00000 -0.00029 -0.00029 4.52088 R26 4.64202 0.00005 0.00000 0.00085 0.00085 4.64287 R27 2.03032 -0.00006 0.00000 -0.00021 -0.00021 2.03010 R28 2.03291 0.00011 0.00000 0.00031 0.00031 2.03322 R29 2.62518 0.00007 0.00000 0.00035 0.00036 2.62553 R30 2.03312 -0.00003 0.00000 -0.00004 -0.00004 2.03308 R31 2.62559 -0.00008 0.00000 -0.00023 -0.00023 2.62536 R32 2.03006 0.00001 0.00000 -0.00007 -0.00007 2.02999 R33 2.03305 0.00007 0.00000 0.00021 0.00021 2.03325 A1 1.98530 0.00003 0.00000 0.00078 0.00078 1.98608 A2 2.07388 0.00002 0.00000 0.00078 0.00078 2.07466 A3 2.14225 -0.00002 0.00000 -0.00089 -0.00089 2.14136 A4 1.43773 -0.00004 0.00000 -0.00152 -0.00152 1.43621 A5 2.07838 -0.00005 0.00000 -0.00140 -0.00140 2.07698 A6 1.49450 -0.00002 0.00000 -0.00098 -0.00098 1.49352 A7 1.51920 -0.00001 0.00000 0.00098 0.00098 1.52018 A8 2.28884 -0.00001 0.00000 -0.00057 -0.00057 2.28827 A9 2.22180 0.00005 0.00000 0.00054 0.00054 2.22234 A10 0.76057 0.00002 0.00000 0.00009 0.00009 0.76066 A11 0.85967 0.00000 0.00000 -0.00031 -0.00031 0.85936 A12 0.85240 0.00001 0.00000 -0.00057 -0.00057 0.85183 A13 2.06295 0.00002 0.00000 -0.00004 -0.00004 2.06291 A14 2.10237 -0.00004 0.00000 0.00040 0.00040 2.10277 A15 1.67990 -0.00004 0.00000 -0.00046 -0.00046 1.67944 A16 1.86663 -0.00003 0.00000 -0.00034 -0.00034 1.86629 A17 2.06330 0.00002 0.00000 -0.00025 -0.00025 2.06305 A18 1.90827 0.00001 0.00000 0.00132 0.00132 1.90958 A19 1.51355 0.00002 0.00000 0.00159 0.00159 1.51514 A20 2.13631 0.00001 0.00000 0.00123 0.00123 2.13754 A21 1.90784 0.00002 0.00000 0.00146 0.00146 1.90930 A22 1.51289 0.00002 0.00000 0.00188 0.00188 1.51477 A23 1.67993 -0.00003 0.00000 -0.00064 -0.00064 1.67929 A24 1.86709 -0.00004 0.00000 -0.00078 -0.00078 1.86631 A25 0.93554 -0.00003 0.00000 -0.00053 -0.00053 0.93501 A26 1.03791 -0.00002 0.00000 -0.00025 -0.00025 1.03766 A27 0.77081 0.00000 0.00000 -0.00039 -0.00039 0.77043 A28 1.03787 -0.00003 0.00000 -0.00031 -0.00031 1.03757 A29 0.95605 -0.00002 0.00000 0.00029 0.00029 0.95634 A30 0.77107 -0.00002 0.00000 -0.00054 -0.00054 0.77052 A31 2.07418 0.00000 0.00000 0.00033 0.00033 2.07451 A32 2.07808 -0.00003 0.00000 -0.00074 -0.00074 2.07734 A33 2.22110 0.00003 0.00000 0.00092 0.00091 2.22202 A34 1.98521 0.00004 0.00000 0.00085 0.00085 1.98605 A35 2.14314 -0.00001 0.00000 -0.00149 -0.00150 2.14164 A36 1.43906 -0.00003 0.00000 -0.00226 -0.00226 1.43681 A37 2.28924 -0.00004 0.00000 -0.00111 -0.00111 2.28813 A38 1.49544 -0.00003 0.00000 -0.00166 -0.00166 1.49378 A39 1.51881 0.00000 0.00000 0.00077 0.00077 1.51958 A40 0.85961 -0.00001 0.00000 -0.00020 -0.00020 0.85941 A41 0.85263 -0.00002 0.00000 -0.00082 -0.00082 0.85181 A42 0.76066 0.00002 0.00000 0.00000 0.00000 0.76066 A43 0.76070 0.00002 0.00000 -0.00003 -0.00003 0.76068 A44 0.85966 -0.00002 0.00000 -0.00027 -0.00027 0.85939 A45 2.14199 0.00000 0.00000 -0.00062 -0.00062 2.14138 A46 1.49514 -0.00003 0.00000 -0.00163 -0.00163 1.49351 A47 0.85258 -0.00002 0.00000 -0.00083 -0.00083 0.85175 A48 1.43739 -0.00002 0.00000 -0.00120 -0.00120 1.43619 A49 1.51964 0.00000 0.00000 0.00049 0.00049 1.52013 A50 2.22194 0.00002 0.00000 0.00039 0.00039 2.22234 A51 2.28949 -0.00004 0.00000 -0.00128 -0.00128 2.28821 A52 1.98506 0.00004 0.00000 0.00094 0.00094 1.98600 A53 2.07400 0.00001 0.00000 0.00048 0.00048 2.07448 A54 2.07829 -0.00004 0.00000 -0.00105 -0.00105 2.07725 A55 0.93541 -0.00003 0.00000 -0.00042 -0.00042 0.93499 A56 1.03770 -0.00003 0.00000 -0.00011 -0.00011 1.03758 A57 1.90893 0.00002 0.00000 0.00087 0.00087 1.90980 A58 1.67939 -0.00004 0.00000 -0.00016 -0.00016 1.67923 A59 0.77087 -0.00003 0.00000 -0.00044 -0.00044 0.77043 A60 1.03761 -0.00003 0.00000 -0.00003 -0.00004 1.03758 A61 0.95580 -0.00002 0.00000 0.00051 0.00051 0.95631 A62 1.51423 0.00003 0.00000 0.00115 0.00115 1.51538 A63 1.86633 -0.00003 0.00000 -0.00006 -0.00006 1.86627 A64 0.77084 -0.00001 0.00000 -0.00034 -0.00034 0.77050 A65 2.13706 0.00001 0.00000 0.00067 0.00067 2.13773 A66 1.67994 -0.00004 0.00000 -0.00051 -0.00051 1.67943 A67 1.90826 0.00001 0.00000 0.00110 0.00110 1.90936 A68 1.86651 -0.00004 0.00000 -0.00031 -0.00031 1.86620 A69 1.51357 0.00002 0.00000 0.00130 0.00130 1.51487 A70 2.06314 0.00003 0.00000 -0.00010 -0.00010 2.06305 A71 2.10241 -0.00005 0.00000 0.00037 0.00037 2.10278 A72 2.06307 0.00002 0.00000 -0.00016 -0.00016 2.06292 A73 0.85975 -0.00001 0.00000 -0.00034 -0.00034 0.85941 A74 0.85250 0.00001 0.00000 -0.00057 -0.00057 0.85193 A75 2.28955 -0.00002 0.00000 -0.00099 -0.00099 2.28856 A76 0.76051 0.00002 0.00000 0.00016 0.00016 0.76067 A77 2.14150 -0.00002 0.00000 -0.00028 -0.00029 2.14122 A78 1.49581 -0.00003 0.00000 -0.00166 -0.00166 1.49415 A79 2.22178 0.00005 0.00000 0.00044 0.00044 2.22222 A80 1.43769 -0.00004 0.00000 -0.00125 -0.00125 1.43643 A81 1.51891 -0.00001 0.00000 0.00096 0.00097 1.51987 A82 2.07357 0.00004 0.00000 0.00099 0.00099 2.07456 A83 2.07888 -0.00006 0.00000 -0.00170 -0.00170 2.07719 A84 1.98527 0.00003 0.00000 0.00082 0.00082 1.98609 D1 -2.87248 0.00000 0.00000 0.00179 0.00179 -2.87069 D2 0.62406 0.00002 0.00000 0.00151 0.00151 0.62557 D3 1.38854 0.00000 0.00000 0.00035 0.00035 1.38889 D4 1.74501 -0.00001 0.00000 -0.00024 -0.00024 1.74477 D5 -0.31882 0.00002 0.00000 0.00234 0.00234 -0.31648 D6 -3.10547 0.00004 0.00000 0.00206 0.00206 -3.10341 D7 -2.34099 0.00001 0.00000 0.00090 0.00090 -2.34008 D8 -1.98451 0.00000 0.00000 0.00031 0.00031 -1.98420 D9 1.60902 0.00000 0.00000 0.00289 0.00289 1.61191 D10 -1.17763 0.00002 0.00000 0.00262 0.00262 -1.17501 D11 -0.41315 -0.00001 0.00000 0.00146 0.00146 -0.41169 D12 -0.05667 -0.00002 0.00000 0.00086 0.00086 -0.05581 D13 2.55258 -0.00003 0.00000 -0.00237 -0.00237 2.55021 D14 3.01189 -0.00003 0.00000 -0.00265 -0.00265 3.00924 D15 -1.98210 -0.00003 0.00000 -0.00167 -0.00167 -1.98378 D16 2.15710 -0.00005 0.00000 -0.00173 -0.00173 2.15537 D17 2.07086 0.00001 0.00000 0.00040 0.00040 2.07126 D18 2.53017 0.00000 0.00000 0.00012 0.00012 2.53029 D19 -2.46382 0.00000 0.00000 0.00109 0.00109 -2.46273 D20 1.67539 -0.00001 0.00000 0.00103 0.00103 1.67642 D21 3.09839 0.00003 0.00000 0.00095 0.00095 3.09933 D22 -2.72549 0.00002 0.00000 0.00067 0.00067 -2.72482 D23 -1.43630 0.00002 0.00000 0.00164 0.00164 -1.43465 D24 2.70291 0.00001 0.00000 0.00159 0.00159 2.70449 D25 2.03026 0.00001 0.00000 -0.00098 -0.00098 2.02928 D26 -0.62397 -0.00002 0.00000 -0.00114 -0.00114 -0.62511 D27 3.10575 -0.00005 0.00000 -0.00222 -0.00222 3.10354 D28 1.17942 -0.00004 0.00000 -0.00345 -0.00345 1.17597 D29 2.87263 0.00000 0.00000 -0.00146 -0.00146 2.87117 D30 0.31917 -0.00004 0.00000 -0.00254 -0.00254 0.31664 D31 -1.60716 -0.00002 0.00000 -0.00377 -0.00377 -1.61093 D32 -1.38772 -0.00001 0.00000 -0.00039 -0.00039 -1.38811 D33 2.34201 -0.00004 0.00000 -0.00147 -0.00147 2.34054 D34 0.41568 -0.00003 0.00000 -0.00270 -0.00270 0.41297 D35 -1.74369 0.00001 0.00000 -0.00009 -0.00009 -1.74378 D36 1.98604 -0.00003 0.00000 -0.00117 -0.00117 1.98486 D37 0.05970 -0.00002 0.00000 -0.00240 -0.00241 0.05730 D38 -2.46406 -0.00001 0.00000 0.00142 0.00142 -2.46264 D39 -1.43643 0.00003 0.00000 0.00191 0.00191 -1.43452 D40 -1.98227 -0.00003 0.00000 -0.00115 -0.00115 -1.98342 D41 1.67487 -0.00002 0.00000 0.00154 0.00154 1.67641 D42 2.70250 0.00002 0.00000 0.00203 0.00203 2.70453 D43 2.15666 -0.00003 0.00000 -0.00103 -0.00103 2.15563 D44 2.07067 -0.00003 0.00000 0.00060 0.00060 2.07127 D45 3.09830 0.00002 0.00000 0.00109 0.00109 3.09939 D46 2.55246 -0.00004 0.00000 -0.00197 -0.00197 2.55049 D47 2.53021 -0.00002 0.00000 0.00009 0.00009 2.53030 D48 -2.72534 0.00002 0.00000 0.00058 0.00058 -2.72476 D49 3.01200 -0.00004 0.00000 -0.00248 -0.00248 3.00952 D50 0.90159 -0.00002 0.00000 0.00097 0.00097 0.90255 D51 -2.42044 -0.00001 0.00000 0.00066 0.00066 -2.41978 D52 2.42087 -0.00001 0.00000 -0.00091 -0.00091 2.41996 D53 3.14093 0.00000 0.00000 0.00017 0.00017 3.14110 D54 -1.69879 -0.00001 0.00000 0.00112 0.00112 -1.69766 D55 -3.14066 0.00000 0.00000 -0.00045 -0.00045 -3.14111 D56 -2.42061 0.00001 0.00000 0.00063 0.00063 -2.41997 D57 -3.14093 0.00000 0.00000 -0.00021 -0.00021 -3.14114 D58 1.70038 0.00001 0.00000 -0.00178 -0.00178 1.69860 D59 2.42043 0.00001 0.00000 -0.00070 -0.00070 2.41974 D60 -1.67493 0.00001 0.00000 -0.00121 -0.00121 -1.67615 D61 -2.70228 -0.00002 0.00000 -0.00189 -0.00189 -2.70416 D62 -2.15936 0.00005 0.00000 0.00271 0.00271 -2.15665 D63 2.46456 0.00000 0.00000 -0.00147 -0.00147 2.46309 D64 1.43721 -0.00003 0.00000 -0.00214 -0.00214 1.43507 D65 1.98013 0.00004 0.00000 0.00246 0.00246 1.98259 D66 -2.06934 -0.00001 0.00000 -0.00092 -0.00092 -2.07026 D67 -3.09668 -0.00003 0.00000 -0.00160 -0.00160 -3.09828 D68 -2.55376 0.00003 0.00000 0.00300 0.00300 -2.55076 D69 -2.52859 -0.00001 0.00000 -0.00064 -0.00064 -2.52922 D70 2.72725 -0.00003 0.00000 -0.00131 -0.00131 2.72595 D71 -3.01301 0.00004 0.00000 0.00329 0.00329 -3.00972 D72 -2.55241 0.00003 0.00000 0.00164 0.00164 -2.55077 D73 -3.01175 0.00003 0.00000 0.00206 0.00206 -3.00969 D74 -2.15814 0.00003 0.00000 0.00143 0.00143 -2.15671 D75 1.98096 0.00002 0.00000 0.00139 0.00139 1.98235 D76 -2.06877 0.00002 0.00000 -0.00139 -0.00139 -2.07017 D77 -2.52811 0.00003 0.00000 -0.00098 -0.00098 -2.52909 D78 -1.67450 0.00002 0.00000 -0.00161 -0.00161 -1.67611 D79 2.46460 0.00001 0.00000 -0.00165 -0.00165 2.46295 D80 -3.09635 -0.00002 0.00000 -0.00189 -0.00189 -3.09824 D81 2.72750 -0.00002 0.00000 -0.00148 -0.00148 2.72603 D82 -2.70207 -0.00002 0.00000 -0.00211 -0.00211 -2.70418 D83 1.43703 -0.00003 0.00000 -0.00214 -0.00214 1.43488 D84 2.03200 0.00000 0.00000 -0.00173 -0.00173 2.03027 D85 0.90029 -0.00002 0.00000 0.00152 0.00152 0.90182 D86 -0.41285 0.00001 0.00000 0.00137 0.00137 -0.41148 D87 -0.05657 0.00000 0.00000 0.00098 0.00098 -0.05559 D88 1.60993 0.00001 0.00000 0.00232 0.00232 1.61225 D89 -1.17670 0.00002 0.00000 0.00197 0.00197 -1.17473 D90 1.38856 0.00001 0.00000 0.00035 0.00035 1.38892 D91 1.74484 -0.00001 0.00000 -0.00003 -0.00003 1.74481 D92 -2.87184 0.00000 0.00000 0.00130 0.00130 -2.87054 D93 0.62471 0.00002 0.00000 0.00096 0.00096 0.62567 D94 -2.34141 0.00004 0.00000 0.00134 0.00134 -2.34007 D95 -1.98514 0.00002 0.00000 0.00095 0.00095 -1.98418 D96 -0.31864 0.00003 0.00000 0.00229 0.00229 -0.31635 D97 -3.10527 0.00005 0.00000 0.00194 0.00194 -3.10332 D98 0.41486 0.00001 0.00000 -0.00190 -0.00190 0.41296 D99 -1.38648 0.00000 0.00000 -0.00130 -0.00130 -1.38777 D100 2.34276 -0.00002 0.00000 -0.00177 -0.00177 2.34099 D101 0.05883 0.00003 0.00000 -0.00150 -0.00150 0.05733 D102 -1.74251 0.00001 0.00000 -0.00090 -0.00090 -1.74340 D103 1.98673 -0.00001 0.00000 -0.00137 -0.00137 1.98535 D104 1.17831 -0.00001 0.00000 -0.00243 -0.00243 1.17588 D105 -0.62303 -0.00002 0.00000 -0.00182 -0.00182 -0.62485 D106 3.10621 -0.00004 0.00000 -0.00230 -0.00230 3.10391 D107 -1.60834 0.00001 0.00000 -0.00279 -0.00279 -1.61112 D108 2.87351 -0.00001 0.00000 -0.00218 -0.00218 2.87133 D109 0.31956 -0.00003 0.00000 -0.00266 -0.00266 0.31691 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006407 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-3.002883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726757 -2.060873 0.058273 2 1 0 0.658191 -3.119242 0.229095 3 1 0 -0.182549 -1.526851 0.272029 4 6 0 1.945161 -1.425760 0.263956 5 1 0 1.952480 -0.352660 0.340637 6 6 0 3.136745 -2.070153 -0.044632 7 1 0 3.211209 -3.129175 0.119733 8 1 0 4.065195 -1.543562 0.090652 9 6 0 0.640279 -2.149873 -1.957787 10 1 0 0.565215 -1.090947 -2.122497 11 1 0 -0.287890 -2.676994 -2.092971 12 6 0 1.832133 -2.793720 -2.266489 13 1 0 1.825253 -3.866804 -2.343391 14 6 0 3.050257 -2.158148 -2.060753 15 1 0 3.118109 -1.099642 -2.230809 16 1 0 3.959870 -2.691422 -2.274986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074257 0.000000 3 H 1.075969 1.801221 0.000000 4 C 1.389309 2.127296 2.130125 0.000000 5 H 2.121347 3.056403 2.437576 1.075861 0.000000 6 C 2.412201 2.705317 3.378337 1.389367 2.121485 7 H 2.705096 2.555378 3.756091 2.127275 3.056506 8 H 3.378435 3.756275 4.251647 2.130365 2.438095 9 C 2.019875 2.392164 2.457088 2.676415 3.199156 10 H 2.392197 3.106865 2.546157 2.776960 2.921746 11 H 2.457024 2.546104 2.631948 3.479541 4.042800 12 C 2.676460 2.777057 3.479651 2.878757 3.573564 13 H 3.199386 2.922082 4.043151 3.573700 4.423732 14 C 3.146170 3.448055 4.036266 2.676173 3.198684 15 H 3.447089 4.022575 4.164259 2.775971 2.920447 16 H 4.036670 4.165877 5.000314 3.479537 4.042389 6 7 8 9 10 6 C 0.000000 7 H 1.074284 0.000000 8 H 1.075927 1.801196 0.000000 9 C 3.146245 3.447434 4.036553 0.000000 10 H 3.448062 4.022841 4.165663 1.074285 0.000000 11 H 4.036344 4.164639 5.000222 1.075931 1.801167 12 C 2.676231 2.776407 3.479307 1.389371 2.127263 13 H 3.198791 2.920950 4.042198 2.121487 3.056447 14 C 2.019893 2.392346 2.456900 2.412191 2.705210 15 H 2.391989 3.106883 2.546217 2.705027 2.555205 16 H 2.457232 2.546920 2.631524 3.378398 3.756122 11 12 13 14 15 11 H 0.000000 12 C 2.130312 0.000000 13 H 2.437977 1.075859 0.000000 14 C 3.378382 1.389282 2.121327 0.000000 15 H 3.756044 2.127183 3.056361 1.074225 0.000000 16 H 4.251682 2.130212 2.437785 1.075952 1.801188 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 -0.976999 -1.205964 0.256577 2 1 0 -0.823445 -1.277912 1.317366 3 1 0 -1.301328 -2.125460 -0.198447 4 6 0 -1.412283 0.000289 -0.277896 5 1 0 -1.803807 0.000466 -1.279987 6 6 0 -0.976525 1.206237 0.257030 7 1 0 -0.822579 1.277465 1.317838 8 1 0 -1.300385 2.126186 -0.197312 9 6 0 0.976623 -1.206304 -0.256507 10 1 0 0.823060 -1.278117 -1.317332 11 1 0 1.300534 -2.125975 0.198372 12 6 0 1.412318 -0.000084 0.277865 13 1 0 1.804029 0.000187 1.279880 14 6 0 0.976859 1.205887 -0.257033 15 1 0 0.822563 1.277088 -1.317732 16 1 0 1.301408 2.125707 0.197138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909532 4.0348870 2.4722970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7735597330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322174 A.U. after 9 cycles Convg = 0.4530D-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 -0.000021605 -0.000000225 0.000065262 2 1 0.000023970 -0.000004479 -0.000028883 3 1 -0.000022752 0.000038009 -0.000039649 4 6 0.000066262 -0.000054232 0.000011343 5 1 0.000012459 -0.000016166 0.000008598 6 6 -0.000056204 -0.000013985 0.000077085 7 1 -0.000019118 0.000016042 -0.000031661 8 1 0.000025660 0.000073571 -0.000021414 9 6 0.000042650 0.000034767 -0.000066508 10 1 0.000022703 -0.000012410 0.000036715 11 1 -0.000026733 -0.000070204 0.000026659 12 6 -0.000052175 0.000026885 -0.000011461 13 1 -0.000009424 0.000013538 -0.000008831 14 6 0.000000417 0.000002457 -0.000072457 15 1 -0.000010786 0.000023260 0.000005390 16 1 0.000024676 -0.000056828 0.000049811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077085 RMS 0.000037390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040256 RMS 0.000009100 Search for a saddle point. Step number 11 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03509 0.00366 0.00539 0.00608 0.00720 Eigenvalues --- 0.00838 0.01186 0.01222 0.01248 0.01302 Eigenvalues --- 0.01335 0.01395 0.01515 0.01571 0.01597 Eigenvalues --- 0.01700 0.01796 0.01966 0.02533 0.03007 Eigenvalues --- 0.03064 0.03290 0.03325 0.04563 0.05487 Eigenvalues --- 0.05615 0.05969 0.06554 0.17563 0.21484 Eigenvalues --- 0.21895 0.25388 0.25609 0.26477 0.27340 Eigenvalues --- 0.27903 0.30684 0.30930 0.31368 0.32306 Eigenvalues --- 0.39028 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R26 R6 D6 1 -0.30104 0.29639 0.18604 -0.18426 -0.15352 D106 D5 R23 R22 R12 1 -0.14583 -0.13699 0.13451 0.13374 -0.13373 RFO step: Lambda0=1.151314467D-09 Lambda=-7.21180723D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034187 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03004 R2 2.03329 0.00002 0.00000 0.00002 0.00002 2.03330 R3 2.62541 0.00001 0.00000 -0.00008 -0.00008 2.62533 R4 3.81701 0.00001 0.00000 0.00172 0.00172 3.81873 R5 4.52060 -0.00001 0.00000 0.00066 0.00066 4.52126 R6 4.64310 0.00001 0.00000 0.00072 0.00072 4.64383 R7 5.05778 0.00000 0.00000 0.00095 0.00095 5.05872 R8 4.52053 0.00000 0.00000 0.00083 0.00083 4.52136 R9 5.24788 -0.00001 0.00000 0.00049 0.00049 5.24837 R10 4.64322 0.00001 0.00000 0.00018 0.00018 4.64340 R11 2.03308 -0.00002 0.00000 -0.00001 -0.00001 2.03307 R12 2.62552 -0.00004 0.00000 -0.00039 -0.00039 2.62513 R13 5.05769 0.00001 0.00000 0.00113 0.00113 5.05882 R14 5.24769 -0.00001 0.00000 0.00077 0.00077 5.24846 R15 5.44006 0.00001 0.00000 0.00037 0.00037 5.44043 R16 5.05723 0.00000 0.00000 0.00121 0.00121 5.05844 R17 5.24583 0.00000 0.00000 0.00205 0.00205 5.24787 R18 2.03010 -0.00001 0.00000 -0.00010 -0.00010 2.03000 R19 2.03321 0.00004 0.00000 0.00009 0.00009 2.03329 R20 5.05734 0.00001 0.00000 0.00125 0.00125 5.05859 R21 3.81705 0.00001 0.00000 0.00156 0.00156 3.81861 R22 4.52020 0.00001 0.00000 0.00129 0.00129 4.52150 R23 4.64350 0.00001 0.00000 -0.00023 -0.00023 4.64326 R24 5.24665 -0.00001 0.00000 0.00128 0.00128 5.24793 R25 4.52088 -0.00001 0.00000 0.00042 0.00042 4.52130 R26 4.64287 0.00001 0.00000 0.00103 0.00103 4.64390 R27 2.03010 -0.00001 0.00000 -0.00011 -0.00011 2.02999 R28 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R29 2.62553 -0.00002 0.00000 -0.00033 -0.00033 2.62520 R30 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R31 2.62536 0.00001 0.00000 -0.00005 -0.00005 2.62532 R32 2.02999 0.00001 0.00000 0.00006 0.00006 2.03005 R33 2.03325 0.00002 0.00000 0.00005 0.00005 2.03331 A1 1.98608 0.00001 0.00000 0.00046 0.00046 1.98653 A2 2.07466 -0.00001 0.00000 0.00007 0.00007 2.07473 A3 2.14136 -0.00001 0.00000 -0.00052 -0.00052 2.14084 A4 1.43621 -0.00001 0.00000 -0.00065 -0.00065 1.43556 A5 2.07698 0.00000 0.00000 0.00027 0.00027 2.07725 A6 1.49352 0.00000 0.00000 -0.00097 -0.00097 1.49256 A7 1.52018 -0.00001 0.00000 -0.00045 -0.00045 1.51972 A8 2.28827 -0.00001 0.00000 -0.00102 -0.00102 2.28725 A9 2.22234 0.00001 0.00000 -0.00017 -0.00017 2.22216 A10 0.76066 0.00001 0.00000 0.00001 0.00001 0.76067 A11 0.85936 -0.00001 0.00000 -0.00015 -0.00015 0.85921 A12 0.85183 0.00000 0.00000 -0.00027 -0.00027 0.85156 A13 2.06291 0.00000 0.00000 -0.00017 -0.00017 2.06274 A14 2.10277 0.00000 0.00000 0.00066 0.00066 2.10343 A15 1.67944 0.00000 0.00000 0.00018 0.00018 1.67962 A16 1.86629 0.00000 0.00000 0.00018 0.00018 1.86647 A17 2.06305 0.00000 0.00000 -0.00039 -0.00039 2.06265 A18 1.90958 0.00000 0.00000 0.00000 0.00000 1.90958 A19 1.51514 0.00000 0.00000 0.00008 0.00008 1.51522 A20 2.13754 0.00000 0.00000 -0.00004 -0.00004 2.13750 A21 1.90930 0.00000 0.00000 0.00010 0.00010 1.90939 A22 1.51477 0.00000 0.00000 0.00022 0.00022 1.51499 A23 1.67929 0.00000 0.00000 0.00025 0.00025 1.67955 A24 1.86631 0.00000 0.00000 0.00025 0.00025 1.86656 A25 0.93501 0.00000 0.00000 -0.00013 -0.00013 0.93487 A26 1.03766 0.00000 0.00000 -0.00011 -0.00011 1.03755 A27 0.77043 -0.00001 0.00000 -0.00007 -0.00007 0.77035 A28 1.03757 -0.00001 0.00000 0.00004 0.00004 1.03761 A29 0.95634 0.00000 0.00000 0.00017 0.00017 0.95651 A30 0.77052 0.00000 0.00000 -0.00016 -0.00016 0.77036 A31 2.07451 0.00000 0.00000 0.00026 0.00026 2.07477 A32 2.07734 0.00000 0.00000 -0.00033 -0.00033 2.07701 A33 2.22202 0.00001 0.00000 0.00017 0.00017 2.22218 A34 1.98605 0.00001 0.00000 0.00049 0.00049 1.98654 A35 2.14164 -0.00001 0.00000 -0.00074 -0.00074 2.14091 A36 1.43681 -0.00001 0.00000 -0.00105 -0.00105 1.43576 A37 2.28813 -0.00001 0.00000 -0.00045 -0.00045 2.28768 A38 1.49378 -0.00001 0.00000 -0.00069 -0.00069 1.49310 A39 1.51958 -0.00001 0.00000 0.00028 0.00028 1.51986 A40 0.85941 0.00000 0.00000 -0.00023 -0.00023 0.85918 A41 0.85181 0.00001 0.00000 -0.00009 -0.00009 0.85172 A42 0.76066 0.00001 0.00000 0.00006 0.00006 0.76072 A43 0.76068 0.00001 0.00000 0.00004 0.00004 0.76072 A44 0.85939 0.00000 0.00000 -0.00020 -0.00020 0.85920 A45 2.14138 -0.00001 0.00000 -0.00058 -0.00058 2.14080 A46 1.49351 -0.00001 0.00000 -0.00073 -0.00073 1.49278 A47 0.85175 0.00001 0.00000 -0.00008 -0.00008 0.85167 A48 1.43619 -0.00001 0.00000 -0.00070 -0.00070 1.43549 A49 1.52013 -0.00001 0.00000 -0.00021 -0.00021 1.51993 A50 2.22234 0.00001 0.00000 -0.00011 -0.00011 2.22223 A51 2.28821 -0.00001 0.00000 -0.00069 -0.00069 2.28752 A52 1.98600 0.00001 0.00000 0.00052 0.00052 1.98652 A53 2.07448 0.00000 0.00000 0.00038 0.00038 2.07486 A54 2.07725 0.00000 0.00000 -0.00022 -0.00022 2.07702 A55 0.93499 -0.00001 0.00000 -0.00012 -0.00012 0.93487 A56 1.03758 -0.00001 0.00000 0.00002 0.00002 1.03760 A57 1.90980 0.00000 0.00000 -0.00032 -0.00032 1.90949 A58 1.67923 0.00000 0.00000 0.00027 0.00027 1.67951 A59 0.77043 0.00000 0.00000 -0.00006 -0.00006 0.77036 A60 1.03758 -0.00001 0.00000 0.00001 0.00001 1.03758 A61 0.95631 -0.00001 0.00000 0.00023 0.00023 0.95654 A62 1.51538 0.00000 0.00000 -0.00027 -0.00027 1.51511 A63 1.86627 0.00000 0.00000 0.00023 0.00023 1.86650 A64 0.77050 -0.00001 0.00000 -0.00014 -0.00014 0.77036 A65 2.13773 0.00000 0.00000 -0.00030 -0.00030 2.13743 A66 1.67943 -0.00001 0.00000 0.00019 0.00019 1.67962 A67 1.90936 0.00000 0.00000 0.00003 0.00003 1.90939 A68 1.86620 -0.00001 0.00000 0.00033 0.00033 1.86653 A69 1.51487 0.00000 0.00000 0.00014 0.00014 1.51500 A70 2.06305 0.00000 0.00000 -0.00038 -0.00038 2.06267 A71 2.10278 0.00000 0.00000 0.00060 0.00060 2.10338 A72 2.06292 0.00000 0.00000 -0.00017 -0.00017 2.06275 A73 0.85941 -0.00001 0.00000 -0.00021 -0.00021 0.85921 A74 0.85193 0.00000 0.00000 -0.00036 -0.00036 0.85157 A75 2.28856 -0.00002 0.00000 -0.00128 -0.00128 2.28727 A76 0.76067 0.00001 0.00000 -0.00001 -0.00001 0.76067 A77 2.14122 -0.00001 0.00000 -0.00020 -0.00020 2.14102 A78 1.49415 -0.00001 0.00000 -0.00140 -0.00140 1.49275 A79 2.22222 0.00001 0.00000 -0.00012 -0.00012 2.22209 A80 1.43643 -0.00001 0.00000 -0.00054 -0.00054 1.43589 A81 1.51987 -0.00001 0.00000 -0.00032 -0.00032 1.51955 A82 2.07456 0.00000 0.00000 0.00005 0.00005 2.07462 A83 2.07719 0.00000 0.00000 0.00013 0.00013 2.07732 A84 1.98609 0.00001 0.00000 0.00045 0.00045 1.98654 D1 -2.87069 -0.00001 0.00000 -0.00027 -0.00027 -2.87096 D2 0.62557 0.00000 0.00000 -0.00048 -0.00048 0.62509 D3 1.38889 0.00000 0.00000 -0.00043 -0.00043 1.38846 D4 1.74477 0.00000 0.00000 -0.00057 -0.00057 1.74420 D5 -0.31648 0.00001 0.00000 0.00132 0.00132 -0.31515 D6 -3.10341 0.00001 0.00000 0.00111 0.00111 -3.10229 D7 -2.34008 0.00001 0.00000 0.00116 0.00116 -2.33892 D8 -1.98420 0.00002 0.00000 0.00102 0.00102 -1.98318 D9 1.61191 0.00001 0.00000 0.00075 0.00075 1.61266 D10 -1.17501 0.00001 0.00000 0.00054 0.00054 -1.17448 D11 -0.41169 0.00001 0.00000 0.00058 0.00058 -0.41111 D12 -0.05581 0.00001 0.00000 0.00045 0.00045 -0.05537 D13 2.55021 0.00000 0.00000 -0.00049 -0.00049 2.54973 D14 3.00924 0.00000 0.00000 -0.00066 -0.00066 3.00858 D15 -1.98378 0.00000 0.00000 -0.00026 -0.00026 -1.98403 D16 2.15537 0.00000 0.00000 -0.00009 -0.00009 2.15529 D17 2.07126 -0.00001 0.00000 0.00009 0.00009 2.07135 D18 2.53029 -0.00001 0.00000 -0.00009 -0.00009 2.53020 D19 -2.46273 0.00000 0.00000 0.00032 0.00032 -2.46241 D20 1.67642 0.00000 0.00000 0.00049 0.00049 1.67691 D21 3.09933 0.00001 0.00000 0.00031 0.00031 3.09965 D22 -2.72482 0.00001 0.00000 0.00014 0.00014 -2.72468 D23 -1.43465 0.00001 0.00000 0.00054 0.00054 -1.43411 D24 2.70449 0.00001 0.00000 0.00071 0.00071 2.70521 D25 2.02928 0.00001 0.00000 -0.00027 -0.00027 2.02901 D26 -0.62511 0.00000 0.00000 0.00019 0.00019 -0.62492 D27 3.10354 -0.00001 0.00000 -0.00074 -0.00074 3.10279 D28 1.17597 0.00000 0.00000 -0.00098 -0.00098 1.17499 D29 2.87117 0.00000 0.00000 -0.00007 -0.00007 2.87110 D30 0.31664 -0.00001 0.00000 -0.00100 -0.00100 0.31563 D31 -1.61093 0.00000 0.00000 -0.00123 -0.00123 -1.61216 D32 -1.38811 0.00000 0.00000 -0.00006 -0.00006 -1.38816 D33 2.34054 -0.00001 0.00000 -0.00099 -0.00099 2.33955 D34 0.41297 0.00000 0.00000 -0.00122 -0.00122 0.41175 D35 -1.74378 0.00001 0.00000 0.00003 0.00003 -1.74376 D36 1.98486 -0.00001 0.00000 -0.00090 -0.00090 1.98396 D37 0.05730 0.00000 0.00000 -0.00114 -0.00114 0.05616 D38 -2.46264 0.00000 0.00000 0.00017 0.00017 -2.46247 D39 -1.43452 0.00000 0.00000 0.00036 0.00036 -1.43416 D40 -1.98342 -0.00001 0.00000 -0.00083 -0.00083 -1.98425 D41 1.67641 0.00000 0.00000 0.00049 0.00049 1.67690 D42 2.70453 0.00001 0.00000 0.00068 0.00068 2.70521 D43 2.15563 -0.00001 0.00000 -0.00051 -0.00051 2.15512 D44 2.07127 0.00000 0.00000 0.00008 0.00008 2.07135 D45 3.09939 0.00001 0.00000 0.00027 0.00027 3.09966 D46 2.55049 0.00000 0.00000 -0.00092 -0.00092 2.54957 D47 2.53030 0.00001 0.00000 -0.00005 -0.00005 2.53025 D48 -2.72476 0.00001 0.00000 0.00014 0.00014 -2.72462 D49 3.00952 0.00000 0.00000 -0.00105 -0.00105 3.00847 D50 0.90255 0.00000 0.00000 0.00071 0.00071 0.90326 D51 -2.41978 0.00000 0.00000 0.00014 0.00014 -2.41964 D52 2.41996 0.00000 0.00000 -0.00044 -0.00044 2.41952 D53 3.14110 0.00000 0.00000 0.00029 0.00029 3.14139 D54 -1.69766 0.00000 0.00000 0.00030 0.00030 -1.69737 D55 -3.14111 0.00000 0.00000 -0.00028 -0.00028 -3.14139 D56 -2.41997 0.00000 0.00000 0.00044 0.00044 -2.41953 D57 -3.14114 0.00000 0.00000 -0.00020 -0.00020 -3.14134 D58 1.69860 0.00000 0.00000 -0.00078 -0.00078 1.69782 D59 2.41974 0.00000 0.00000 -0.00005 -0.00005 2.41968 D60 -1.67615 0.00000 0.00000 -0.00067 -0.00067 -1.67681 D61 -2.70416 -0.00002 0.00000 -0.00094 -0.00094 -2.70510 D62 -2.15665 0.00000 0.00000 0.00083 0.00083 -2.15582 D63 2.46309 0.00000 0.00000 -0.00060 -0.00060 2.46249 D64 1.43507 -0.00001 0.00000 -0.00087 -0.00087 1.43421 D65 1.98259 0.00000 0.00000 0.00090 0.00090 1.98349 D66 -2.07026 0.00001 0.00000 -0.00069 -0.00069 -2.07095 D67 -3.09828 -0.00001 0.00000 -0.00096 -0.00096 -3.09924 D68 -2.55076 0.00001 0.00000 0.00080 0.00080 -2.54996 D69 -2.52922 0.00001 0.00000 -0.00054 -0.00054 -2.52976 D70 2.72595 -0.00001 0.00000 -0.00081 -0.00081 2.72514 D71 -3.00972 0.00001 0.00000 0.00096 0.00096 -3.00877 D72 -2.55077 0.00000 0.00000 0.00108 0.00108 -2.54969 D73 -3.00969 0.00000 0.00000 0.00116 0.00116 -3.00853 D74 -2.15671 0.00001 0.00000 0.00120 0.00120 -2.15551 D75 1.98235 0.00001 0.00000 0.00152 0.00152 1.98388 D76 -2.07017 0.00000 0.00000 -0.00074 -0.00074 -2.07091 D77 -2.52909 -0.00001 0.00000 -0.00066 -0.00066 -2.52975 D78 -1.67611 0.00000 0.00000 -0.00061 -0.00061 -1.67673 D79 2.46295 0.00000 0.00000 -0.00029 -0.00029 2.46266 D80 -3.09824 -0.00001 0.00000 -0.00098 -0.00098 -3.09921 D81 2.72603 -0.00001 0.00000 -0.00089 -0.00089 2.72513 D82 -2.70418 -0.00001 0.00000 -0.00085 -0.00085 -2.70503 D83 1.43488 0.00000 0.00000 -0.00053 -0.00053 1.43435 D84 2.03027 0.00001 0.00000 -0.00083 -0.00083 2.02944 D85 0.90182 0.00000 0.00000 0.00106 0.00107 0.90288 D86 -0.41148 0.00000 0.00000 0.00026 0.00026 -0.41122 D87 -0.05559 0.00000 0.00000 0.00006 0.00006 -0.05553 D88 1.61225 0.00000 0.00000 0.00028 0.00028 1.61252 D89 -1.17473 0.00000 0.00000 0.00016 0.00016 -1.17457 D90 1.38892 -0.00001 0.00000 -0.00050 -0.00050 1.38841 D91 1.74481 -0.00001 0.00000 -0.00070 -0.00070 1.74411 D92 -2.87054 -0.00001 0.00000 -0.00048 -0.00048 -2.87103 D93 0.62567 0.00000 0.00000 -0.00060 -0.00060 0.62507 D94 -2.34007 0.00001 0.00000 0.00090 0.00090 -2.33918 D95 -1.98418 0.00001 0.00000 0.00070 0.00070 -1.98348 D96 -0.31635 0.00001 0.00000 0.00091 0.00091 -0.31543 D97 -3.10332 0.00001 0.00000 0.00080 0.00080 -3.10252 D98 0.41296 -0.00001 0.00000 -0.00130 -0.00130 0.41166 D99 -1.38777 0.00000 0.00000 -0.00046 -0.00046 -1.38824 D100 2.34099 -0.00002 0.00000 -0.00177 -0.00177 2.33922 D101 0.05733 -0.00001 0.00000 -0.00129 -0.00129 0.05604 D102 -1.74340 0.00000 0.00000 -0.00045 -0.00045 -1.74386 D103 1.98535 -0.00002 0.00000 -0.00176 -0.00176 1.98359 D104 1.17588 -0.00001 0.00000 -0.00097 -0.00097 1.17492 D105 -0.62485 0.00000 0.00000 -0.00013 -0.00013 -0.62498 D106 3.10391 -0.00002 0.00000 -0.00144 -0.00144 3.10247 D107 -1.61112 -0.00001 0.00000 -0.00104 -0.00104 -1.61216 D108 2.87133 0.00000 0.00000 -0.00020 -0.00020 2.87113 D109 0.31691 -0.00001 0.00000 -0.00151 -0.00151 0.31540 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002049 0.001800 NO RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-3.600093D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726683 -2.060952 0.058736 2 1 0 0.657952 -3.119400 0.228979 3 1 0 -0.182645 -1.526619 0.271666 4 6 0 1.945229 -1.426162 0.264278 5 1 0 1.952596 -0.353092 0.341275 6 6 0 3.136904 -2.069953 -0.044288 7 1 0 3.211967 -3.128942 0.119648 8 1 0 4.064961 -1.542478 0.090604 9 6 0 0.640145 -2.149721 -1.958245 10 1 0 0.564790 -1.090770 -2.122279 11 1 0 -0.287834 -2.677420 -2.092908 12 6 0 1.831950 -2.793349 -2.266798 13 1 0 1.824774 -3.866423 -2.343732 14 6 0 3.050360 -2.158328 -2.061220 15 1 0 3.118749 -1.099846 -2.231398 16 1 0 3.959834 -2.692372 -2.274257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.075978 1.801493 0.000000 4 C 1.389266 2.127295 2.130257 0.000000 5 H 2.121197 3.056334 2.437471 1.075855 0.000000 6 C 2.412438 2.705775 3.378526 1.389160 2.121051 7 H 2.705724 2.556372 3.756852 2.127205 3.056220 8 H 3.378451 3.756800 4.251493 2.130013 2.437122 9 C 2.020787 2.392602 2.457181 2.677011 3.199719 10 H 2.392549 3.106837 2.545505 2.777365 2.922204 11 H 2.457407 2.545784 2.631847 3.479733 4.043176 12 C 2.676962 2.777316 3.479510 2.878953 3.573717 13 H 3.199591 2.922047 4.042860 3.573667 4.423698 14 C 3.146929 3.448519 4.036549 2.676811 3.199367 15 H 3.448248 4.023379 4.164933 2.777054 2.921678 16 H 4.036683 4.165449 5.000083 3.479379 4.042555 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075972 1.801475 0.000000 9 C 3.146967 3.448301 4.036818 0.000000 10 H 3.448568 4.023423 4.165585 1.074227 0.000000 11 H 4.036668 4.165079 5.000265 1.075985 1.801468 12 C 2.676893 2.777083 3.479707 1.389194 2.127288 13 H 3.199443 2.921716 4.042914 2.121087 3.056281 14 C 2.020721 2.392570 2.457445 2.412429 2.705821 15 H 2.392674 3.106982 2.546161 2.705611 2.556305 16 H 2.457108 2.545717 2.631706 3.378560 3.756934 11 12 13 14 15 11 H 0.000000 12 C 2.130061 0.000000 13 H 2.437161 1.075853 0.000000 14 C 3.378460 1.389257 2.121193 0.000000 15 H 3.756690 2.127218 3.056295 1.074254 0.000000 16 H 4.251563 2.130291 2.437561 1.075979 1.801499 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 -0.976196 -1.207089 0.256593 2 1 0 -0.822185 -1.279032 1.317311 3 1 0 -1.298768 -2.126907 -0.199051 4 6 0 -1.412430 -0.001139 -0.277675 5 1 0 -1.804058 -0.001325 -1.279719 6 6 0 -0.978253 1.205348 0.256785 7 1 0 -0.824210 1.277338 1.317472 8 1 0 -1.302871 2.124583 -0.198566 9 6 0 0.978337 -1.205374 -0.256613 10 1 0 0.824412 -1.277652 -1.317295 11 1 0 1.302799 -2.124540 0.199020 12 6 0 1.412447 0.001242 0.277697 13 1 0 1.804008 0.001615 1.279764 14 6 0 0.976116 1.207054 -0.256782 15 1 0 0.822048 1.278652 -1.317517 16 1 0 1.298698 2.127021 0.198555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0333009 2.4714092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540777037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322398 A.U. after 9 cycles Convg = 0.9511D-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 0.000033767 -0.000026932 -0.000031366 2 1 -0.000001493 0.000004070 -0.000017781 3 1 0.000007043 0.000011021 0.000023255 4 6 -0.000104700 0.000091050 0.000019256 5 1 -0.000007976 0.000003991 0.000001539 6 6 0.000030468 -0.000043652 -0.000025632 7 1 0.000003767 -0.000013691 -0.000015630 8 1 0.000014992 0.000002836 -0.000010408 9 6 -0.000015646 0.000020442 0.000019119 10 1 0.000006287 0.000013927 0.000012074 11 1 -0.000004923 0.000000545 0.000002628 12 6 0.000050219 -0.000078793 -0.000007694 13 1 0.000005479 -0.000004890 -0.000002952 14 6 -0.000018463 0.000037723 0.000034488 15 1 0.000011791 -0.000003669 0.000022412 16 1 -0.000010612 -0.000013979 -0.000023308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104700 RMS 0.000029801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047855 RMS 0.000006784 Search for a saddle point. Step number 12 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03513 0.00283 0.00528 0.00608 0.00798 Eigenvalues --- 0.00842 0.01186 0.01246 0.01277 0.01303 Eigenvalues --- 0.01326 0.01417 0.01483 0.01576 0.01587 Eigenvalues --- 0.01651 0.01799 0.01964 0.02531 0.02984 Eigenvalues --- 0.03063 0.03290 0.03326 0.04513 0.05489 Eigenvalues --- 0.05617 0.05968 0.06595 0.17567 0.21484 Eigenvalues --- 0.21907 0.25387 0.25595 0.26478 0.27324 Eigenvalues --- 0.27911 0.30687 0.30932 0.31372 0.32282 Eigenvalues --- 0.39027 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R26 D6 1 -0.30386 0.29360 -0.18570 0.18406 -0.15528 D106 D5 R8 R12 R23 1 -0.14330 -0.13892 -0.13465 -0.13409 0.13377 RFO step: Lambda0=1.874697092D-09 Lambda=-1.92334196D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014447 RMS(Int)= 0.00000004 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 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03330 0.00000 0.00000 0.00005 0.00005 2.03336 R3 2.62533 -0.00002 0.00000 0.00003 0.00003 2.62536 R4 3.81873 -0.00001 0.00000 -0.00059 -0.00059 3.81814 R5 4.52126 0.00000 0.00000 -0.00058 -0.00058 4.52069 R6 4.64383 0.00000 0.00000 -0.00050 -0.00050 4.64332 R7 5.05872 0.00001 0.00000 -0.00022 -0.00022 5.05850 R8 4.52136 -0.00001 0.00000 -0.00065 -0.00065 4.52071 R9 5.24837 0.00000 0.00000 -0.00054 -0.00054 5.24783 R10 4.64340 0.00000 0.00000 0.00017 0.00017 4.64357 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R12 2.62513 0.00005 0.00000 0.00031 0.00031 2.62544 R13 5.05882 -0.00001 0.00000 -0.00031 -0.00031 5.05851 R14 5.24846 -0.00001 0.00000 -0.00067 -0.00067 5.24779 R15 5.44043 0.00002 0.00000 0.00027 0.00027 5.44070 R16 5.05844 0.00002 0.00000 0.00012 0.00012 5.05856 R17 5.24787 0.00001 0.00000 -0.00004 -0.00004 5.24783 R18 2.03000 0.00001 0.00000 0.00004 0.00004 2.03004 R19 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R20 5.05859 0.00000 0.00000 -0.00022 -0.00022 5.05837 R21 3.81861 -0.00001 0.00000 -0.00053 -0.00053 3.81808 R22 4.52150 -0.00001 0.00000 -0.00085 -0.00085 4.52065 R23 4.64326 0.00000 0.00000 0.00026 0.00026 4.64353 R24 5.24793 0.00000 0.00000 -0.00040 -0.00040 5.24753 R25 4.52130 -0.00001 0.00000 -0.00073 -0.00073 4.52057 R26 4.64390 0.00000 0.00000 -0.00062 -0.00062 4.64328 R27 2.02999 0.00001 0.00000 0.00003 0.00003 2.03003 R28 2.03332 0.00000 0.00000 0.00003 0.00003 2.03335 R29 2.62520 0.00002 0.00000 0.00021 0.00021 2.62541 R30 2.03307 0.00001 0.00000 0.00000 0.00000 2.03307 R31 2.62532 -0.00001 0.00000 0.00003 0.00003 2.62534 R32 2.03005 0.00000 0.00000 -0.00005 -0.00005 2.03000 R33 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 A1 1.98653 0.00000 0.00000 0.00000 0.00000 1.98653 A2 2.07473 0.00001 0.00000 0.00015 0.00015 2.07488 A3 2.14084 0.00000 0.00000 0.00002 0.00002 2.14086 A4 1.43556 0.00000 0.00000 -0.00004 -0.00004 1.43552 A5 2.07725 -0.00001 0.00000 -0.00039 -0.00039 2.07686 A6 1.49256 0.00000 0.00000 0.00037 0.00037 1.49293 A7 1.51972 0.00000 0.00000 0.00032 0.00032 1.52004 A8 2.28725 0.00001 0.00000 0.00048 0.00048 2.28773 A9 2.22216 0.00001 0.00000 0.00016 0.00016 2.22232 A10 0.76067 0.00000 0.00000 0.00011 0.00011 0.76078 A11 0.85921 0.00001 0.00000 0.00012 0.00012 0.85933 A12 0.85156 0.00000 0.00000 0.00010 0.00010 0.85166 A13 2.06274 0.00000 0.00000 0.00009 0.00009 2.06283 A14 2.10343 -0.00001 0.00000 -0.00028 -0.00028 2.10315 A15 1.67962 -0.00001 0.00000 -0.00020 -0.00020 1.67942 A16 1.86647 0.00000 0.00000 -0.00004 -0.00004 1.86643 A17 2.06265 0.00001 0.00000 0.00019 0.00019 2.06285 A18 1.90958 0.00000 0.00000 0.00020 0.00020 1.90978 A19 1.51522 0.00000 0.00000 0.00015 0.00015 1.51538 A20 2.13750 0.00000 0.00000 0.00033 0.00033 2.13783 A21 1.90939 0.00001 0.00000 0.00038 0.00038 1.90978 A22 1.51499 0.00001 0.00000 0.00039 0.00039 1.51538 A23 1.67955 -0.00001 0.00000 -0.00016 -0.00016 1.67938 A24 1.86656 0.00000 0.00000 -0.00016 -0.00016 1.86639 A25 0.93487 0.00000 0.00000 0.00001 0.00001 0.93489 A26 1.03755 0.00000 0.00000 0.00010 0.00010 1.03765 A27 0.77035 0.00001 0.00000 0.00007 0.00007 0.77042 A28 1.03761 0.00000 0.00000 0.00005 0.00005 1.03766 A29 0.95651 0.00000 0.00000 0.00013 0.00013 0.95663 A30 0.77036 0.00000 0.00000 0.00004 0.00004 0.77040 A31 2.07477 0.00001 0.00000 0.00008 0.00008 2.07484 A32 2.07701 0.00000 0.00000 0.00000 0.00000 2.07701 A33 2.22218 0.00000 0.00000 0.00012 0.00012 2.22231 A34 1.98654 0.00000 0.00000 -0.00004 -0.00004 1.98651 A35 2.14091 0.00000 0.00000 -0.00010 -0.00010 2.14081 A36 1.43576 0.00000 0.00000 -0.00026 -0.00026 1.43550 A37 2.28768 0.00000 0.00000 -0.00009 -0.00009 2.28759 A38 1.49310 0.00000 0.00000 -0.00024 -0.00024 1.49285 A39 1.51986 0.00000 0.00000 0.00004 0.00004 1.51989 A40 0.85918 0.00000 0.00000 0.00016 0.00016 0.85934 A41 0.85172 0.00000 0.00000 -0.00010 -0.00010 0.85162 A42 0.76072 0.00000 0.00000 0.00004 0.00004 0.76076 A43 0.76072 0.00000 0.00000 0.00004 0.00004 0.76076 A44 0.85920 0.00000 0.00000 0.00013 0.00013 0.85932 A45 2.14080 0.00000 0.00000 0.00004 0.00004 2.14084 A46 1.49278 0.00000 0.00000 0.00002 0.00002 1.49281 A47 0.85167 -0.00001 0.00000 -0.00006 -0.00006 0.85160 A48 1.43549 0.00000 0.00000 0.00002 0.00002 1.43551 A49 1.51993 0.00000 0.00000 0.00000 0.00000 1.51993 A50 2.22223 0.00000 0.00000 0.00003 0.00003 2.22226 A51 2.28752 0.00000 0.00000 0.00005 0.00005 2.28757 A52 1.98652 0.00000 0.00000 0.00002 0.00002 1.98653 A53 2.07486 0.00000 0.00000 0.00001 0.00001 2.07487 A54 2.07702 -0.00001 0.00000 -0.00005 -0.00005 2.07698 A55 0.93487 0.00000 0.00000 0.00003 0.00003 0.93490 A56 1.03760 0.00001 0.00000 0.00007 0.00007 1.03767 A57 1.90949 0.00001 0.00000 0.00026 0.00026 1.90975 A58 1.67951 -0.00001 0.00000 -0.00006 -0.00006 1.67945 A59 0.77036 0.00000 0.00000 0.00005 0.00005 0.77041 A60 1.03758 0.00000 0.00000 0.00008 0.00008 1.03767 A61 0.95654 0.00000 0.00000 0.00010 0.00010 0.95664 A62 1.51511 0.00001 0.00000 0.00024 0.00024 1.51535 A63 1.86650 0.00000 0.00000 -0.00004 -0.00004 1.86646 A64 0.77036 0.00001 0.00000 0.00008 0.00008 0.77044 A65 2.13743 0.00001 0.00000 0.00035 0.00035 2.13778 A66 1.67962 0.00000 0.00000 -0.00017 -0.00017 1.67945 A67 1.90939 0.00000 0.00000 0.00033 0.00033 1.90972 A68 1.86653 0.00000 0.00000 -0.00008 -0.00008 1.86645 A69 1.51500 0.00000 0.00000 0.00030 0.00030 1.51530 A70 2.06267 0.00001 0.00000 0.00017 0.00017 2.06283 A71 2.10338 -0.00001 0.00000 -0.00018 -0.00018 2.10321 A72 2.06275 0.00000 0.00000 0.00005 0.00005 2.06280 A73 0.85921 0.00001 0.00000 0.00013 0.00013 0.85934 A74 0.85157 0.00001 0.00000 0.00010 0.00010 0.85167 A75 2.28727 0.00001 0.00000 0.00046 0.00046 2.28773 A76 0.76067 0.00001 0.00000 0.00012 0.00012 0.76079 A77 2.14102 0.00000 0.00000 -0.00013 -0.00013 2.14089 A78 1.49275 0.00000 0.00000 0.00021 0.00021 1.49295 A79 2.22209 0.00001 0.00000 0.00019 0.00019 2.22229 A80 1.43589 -0.00001 0.00000 -0.00033 -0.00033 1.43556 A81 1.51955 0.00000 0.00000 0.00046 0.00046 1.52001 A82 2.07462 0.00001 0.00000 0.00027 0.00027 2.07488 A83 2.07732 -0.00001 0.00000 -0.00044 -0.00044 2.07688 A84 1.98654 0.00000 0.00000 -0.00001 -0.00001 1.98653 D1 -2.87096 0.00000 0.00000 0.00017 0.00017 -2.87079 D2 0.62509 0.00000 0.00000 0.00009 0.00009 0.62518 D3 1.38846 0.00000 0.00000 -0.00020 -0.00020 1.38826 D4 1.74420 -0.00001 0.00000 -0.00030 -0.00030 1.74390 D5 -0.31515 0.00000 0.00000 -0.00026 -0.00026 -0.31541 D6 -3.10229 0.00000 0.00000 -0.00034 -0.00034 -3.10263 D7 -2.33892 -0.00001 0.00000 -0.00063 -0.00063 -2.33955 D8 -1.98318 -0.00001 0.00000 -0.00073 -0.00073 -1.98392 D9 1.61266 -0.00001 0.00000 -0.00003 -0.00003 1.61263 D10 -1.17448 -0.00001 0.00000 -0.00011 -0.00011 -1.17459 D11 -0.41111 -0.00001 0.00000 -0.00040 -0.00040 -0.41151 D12 -0.05537 -0.00001 0.00000 -0.00050 -0.00050 -0.05587 D13 2.54973 0.00000 0.00000 -0.00012 -0.00012 2.54961 D14 3.00858 0.00000 0.00000 -0.00010 -0.00010 3.00848 D15 -1.98403 0.00000 0.00000 0.00013 0.00013 -1.98390 D16 2.15529 -0.00001 0.00000 0.00000 0.00000 2.15529 D17 2.07135 0.00000 0.00000 -0.00026 -0.00026 2.07109 D18 2.53020 0.00000 0.00000 -0.00025 -0.00025 2.52996 D19 -2.46241 0.00000 0.00000 -0.00002 -0.00002 -2.46242 D20 1.67691 0.00000 0.00000 -0.00014 -0.00014 1.67677 D21 3.09965 0.00000 0.00000 -0.00021 -0.00021 3.09943 D22 -2.72468 0.00000 0.00000 -0.00020 -0.00020 -2.72488 D23 -1.43411 0.00000 0.00000 0.00003 0.00003 -1.43408 D24 2.70521 -0.00001 0.00000 -0.00009 -0.00009 2.70511 D25 2.02901 0.00000 0.00000 0.00019 0.00019 2.02920 D26 -0.62492 0.00000 0.00000 -0.00015 -0.00015 -0.62508 D27 3.10279 0.00000 0.00000 -0.00021 -0.00021 3.10258 D28 1.17499 0.00000 0.00000 -0.00038 -0.00038 1.17461 D29 2.87110 0.00000 0.00000 -0.00021 -0.00021 2.87089 D30 0.31563 0.00000 0.00000 -0.00027 -0.00027 0.31536 D31 -1.61216 0.00000 0.00000 -0.00044 -0.00044 -1.61260 D32 -1.38816 0.00000 0.00000 -0.00001 -0.00001 -1.38817 D33 2.33955 0.00000 0.00000 -0.00007 -0.00007 2.33949 D34 0.41175 0.00000 0.00000 -0.00023 -0.00023 0.41152 D35 -1.74376 0.00000 0.00000 -0.00006 -0.00006 -1.74381 D36 1.98396 0.00000 0.00000 -0.00011 -0.00011 1.98385 D37 0.05616 0.00000 0.00000 -0.00028 -0.00028 0.05588 D38 -2.46247 0.00000 0.00000 0.00008 0.00008 -2.46239 D39 -1.43416 0.00000 0.00000 0.00011 0.00011 -1.43405 D40 -1.98425 0.00000 0.00000 0.00046 0.00046 -1.98379 D41 1.67690 -0.00001 0.00000 -0.00013 -0.00013 1.67677 D42 2.70521 0.00000 0.00000 -0.00010 -0.00010 2.70511 D43 2.15512 0.00000 0.00000 0.00025 0.00025 2.15537 D44 2.07135 -0.00001 0.00000 -0.00027 -0.00027 2.07108 D45 3.09966 0.00000 0.00000 -0.00024 -0.00024 3.09942 D46 2.54957 0.00000 0.00000 0.00011 0.00011 2.54968 D47 2.53025 -0.00001 0.00000 -0.00033 -0.00033 2.52992 D48 -2.72462 0.00000 0.00000 -0.00030 -0.00030 -2.72493 D49 3.00847 0.00000 0.00000 0.00005 0.00005 3.00852 D50 0.90326 -0.00001 0.00000 -0.00029 -0.00029 0.90297 D51 -2.41964 0.00000 0.00000 0.00008 0.00008 -2.41955 D52 2.41952 0.00000 0.00000 0.00004 0.00004 2.41957 D53 3.14139 0.00000 0.00000 0.00018 0.00018 3.14156 D54 -1.69737 0.00000 0.00000 -0.00013 -0.00013 -1.69750 D55 -3.14139 0.00000 0.00000 -0.00017 -0.00017 -3.14156 D56 -2.41953 0.00000 0.00000 -0.00004 -0.00004 -2.41957 D57 -3.14134 0.00000 0.00000 -0.00025 -0.00025 -3.14159 D58 1.69782 0.00000 0.00000 -0.00029 -0.00029 1.69753 D59 2.41968 0.00000 0.00000 -0.00016 -0.00016 2.41953 D60 -1.67681 0.00001 0.00000 0.00010 0.00010 -1.67671 D61 -2.70510 0.00001 0.00000 0.00004 0.00004 -2.70505 D62 -2.15582 0.00001 0.00000 0.00050 0.00050 -2.15532 D63 2.46249 0.00000 0.00000 -0.00004 -0.00004 2.46245 D64 1.43421 0.00000 0.00000 -0.00010 -0.00010 1.43410 D65 1.98349 0.00001 0.00000 0.00035 0.00035 1.98384 D66 -2.07095 0.00000 0.00000 -0.00005 -0.00005 -2.07101 D67 -3.09924 0.00000 0.00000 -0.00011 -0.00011 -3.09935 D68 -2.54996 0.00000 0.00000 0.00034 0.00034 -2.54961 D69 -2.52976 0.00000 0.00000 -0.00010 -0.00010 -2.52986 D70 2.72514 0.00000 0.00000 -0.00016 -0.00016 2.72498 D71 -3.00877 0.00000 0.00000 0.00030 0.00030 -3.00847 D72 -2.54969 0.00000 0.00000 -0.00010 -0.00010 -2.54979 D73 -3.00853 0.00000 0.00000 -0.00010 -0.00010 -3.00863 D74 -2.15551 0.00000 0.00000 0.00001 0.00001 -2.15550 D75 1.98388 0.00000 0.00000 -0.00021 -0.00021 1.98366 D76 -2.07091 0.00001 0.00000 -0.00016 -0.00016 -2.07106 D77 -2.52975 0.00001 0.00000 -0.00016 -0.00016 -2.52991 D78 -1.67673 0.00001 0.00000 -0.00005 -0.00005 -1.67678 D79 2.46266 0.00000 0.00000 -0.00027 -0.00027 2.46239 D80 -3.09921 0.00000 0.00000 -0.00018 -0.00018 -3.09939 D81 2.72513 0.00000 0.00000 -0.00018 -0.00018 2.72495 D82 -2.70503 0.00000 0.00000 -0.00007 -0.00007 -2.70511 D83 1.43435 0.00000 0.00000 -0.00029 -0.00029 1.43406 D84 2.02944 0.00000 0.00000 -0.00017 -0.00017 2.02927 D85 0.90288 -0.00001 0.00000 0.00006 0.00006 0.90294 D86 -0.41122 0.00000 0.00000 -0.00025 -0.00025 -0.41147 D87 -0.05553 0.00000 0.00000 -0.00026 -0.00026 -0.05579 D88 1.61252 0.00000 0.00000 0.00010 0.00010 1.61263 D89 -1.17457 0.00000 0.00000 -0.00004 -0.00004 -1.17460 D90 1.38841 0.00000 0.00000 -0.00018 -0.00018 1.38823 D91 1.74411 0.00000 0.00000 -0.00020 -0.00020 1.74390 D92 -2.87103 0.00000 0.00000 0.00016 0.00016 -2.87086 D93 0.62507 0.00000 0.00000 0.00002 0.00002 0.62509 D94 -2.33918 0.00000 0.00000 -0.00022 -0.00022 -2.33940 D95 -1.98348 0.00000 0.00000 -0.00024 -0.00024 -1.98372 D96 -0.31543 0.00000 0.00000 0.00013 0.00013 -0.31531 D97 -3.10252 0.00000 0.00000 -0.00002 -0.00002 -3.10254 D98 0.41166 0.00001 0.00000 -0.00008 -0.00008 0.41158 D99 -1.38824 0.00001 0.00000 0.00002 0.00002 -1.38822 D100 2.33922 0.00001 0.00000 0.00035 0.00035 2.33957 D101 0.05604 0.00001 0.00000 -0.00010 -0.00010 0.05594 D102 -1.74386 0.00001 0.00000 -0.00001 -0.00001 -1.74386 D103 1.98359 0.00001 0.00000 0.00033 0.00033 1.98392 D104 1.17492 0.00001 0.00000 -0.00021 -0.00021 1.17470 D105 -0.62498 0.00000 0.00000 -0.00012 -0.00012 -0.62510 D106 3.10247 0.00001 0.00000 0.00022 0.00022 3.10269 D107 -1.61216 0.00001 0.00000 -0.00038 -0.00038 -1.61253 D108 2.87113 0.00000 0.00000 -0.00028 -0.00028 2.87085 D109 0.31540 0.00001 0.00000 0.00005 0.00005 0.31545 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-9.523226D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0208 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3925 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4574 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3926 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7773 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7774 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7771 -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(6,12) 2.6769 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3927 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7771 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3926 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4574 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8733 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6612 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2514 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0175 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5171 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0738 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0498 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3206 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5833 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2292 -DE/DX = 0.0 ! ! A12 A(11,1,12) 48.7908 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1861 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.5176 -DE/DX = 0.0 ! ! A15 A(1,4,14) 96.2351 -DE/DX = 0.0 ! ! A16 A(1,4,15) 106.9406 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1813 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.411 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8158 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4695 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.4001 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.8026 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2309 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9459 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5643 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.4472 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.1379 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4506 -DE/DX = 0.0 ! ! A29 A(10,4,15) 54.8038 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.1386 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8755 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.004 -DE/DX = 0.0 ! ! A33 A(4,6,16) 127.3218 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8206 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6648 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2632 -DE/DX = 0.0 ! ! A37 A(8,6,12) 131.0744 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.5481 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0815 -DE/DX = 0.0 ! ! A40 A(12,6,15) 49.2274 -DE/DX = 0.0 ! ! A41 A(12,6,16) 48.7997 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5861 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5858 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2283 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6587 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5302 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7968 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2477 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.0854 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3243 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0653 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.819 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8806 -DE/DX = 0.0 ! ! A54 A(11,9,12) 119.0047 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5642 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4502 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.4057 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2287 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1384 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4492 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.8055 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.8097 -DE/DX = 0.0 ! ! A63 A(2,12,14) 106.9425 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1381 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4658 -DE/DX = 0.0 ! ! A66 A(6,12,9) 96.2352 -DE/DX = 0.0 ! ! A67 A(6,12,13) 109.4001 -DE/DX = 0.0 ! ! A68 A(7,12,9) 106.9444 -DE/DX = 0.0 ! ! A69 A(7,12,13) 86.8032 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.182 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.515 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1866 -DE/DX = 0.0 ! ! A73 A(4,14,7) 49.2289 -DE/DX = 0.0 ! ! A74 A(4,14,8) 48.7912 -DE/DX = 0.0 ! ! A75 A(4,14,16) 131.0511 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5829 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.6714 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5281 -DE/DX = 0.0 ! ! A79 A(8,14,12) 127.3166 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2705 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0638 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.8667 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0214 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8148 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 79.5527 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 99.9353 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -18.057 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -177.7483 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -134.0105 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -113.6279 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.3987 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.2926 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -23.5548 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) -3.1722 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) 146.0885 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) 172.3789 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) -113.6766 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) 123.4887 -DE/DX = 0.0 ! ! D17 D(10,1,12,6) 118.6796 -DE/DX = 0.0 ! ! D18 D(10,1,12,7) 144.97 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) -141.0855 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) 96.0799 -DE/DX = 0.0 ! ! D21 D(11,1,12,6) 177.5967 -DE/DX = 0.0 ! ! D22 D(11,1,12,7) -156.1129 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) -82.1684 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) 154.9969 -DE/DX = 0.0 ! ! D25 D(1,2,9,12) 116.254 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) -35.8056 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) 177.7768 -DE/DX = 0.0 ! ! D28 D(1,4,6,16) 67.3221 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) 164.5022 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) 18.0845 -DE/DX = 0.0 ! ! D31 D(5,4,6,16) -92.3702 -DE/DX = 0.0 ! ! D32 D(9,4,6,7) -79.5359 -DE/DX = 0.0 ! ! D33 D(9,4,6,8) 134.0465 -DE/DX = 0.0 ! ! D34 D(9,4,6,16) 23.5918 -DE/DX = 0.0 ! ! D35 D(10,4,6,7) -99.9098 -DE/DX = 0.0 ! ! D36 D(10,4,6,8) 113.6725 -DE/DX = 0.0 ! ! D37 D(10,4,6,16) 3.2178 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) -141.0892 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) -82.1711 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) -113.6891 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) 96.0791 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) 154.9973 -DE/DX = 0.0 ! ! D43 D(6,4,9,11) 123.4792 -DE/DX = 0.0 ! ! D44 D(14,4,9,2) 118.6796 -DE/DX = 0.0 ! ! D45 D(14,4,9,3) 177.5977 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) 146.0796 -DE/DX = 0.0 ! ! D47 D(15,4,9,2) 144.9725 -DE/DX = 0.0 ! ! D48 D(15,4,9,3) -156.1094 -DE/DX = 0.0 ! ! D49 D(15,4,9,11) 172.3726 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) 51.7531 -DE/DX = 0.0 ! ! D51 D(5,4,12,2) -138.635 -DE/DX = 0.0 ! ! D52 D(5,4,12,7) 138.6286 -DE/DX = 0.0 ! ! D53 D(5,4,12,13) 179.9882 -DE/DX = 0.0 ! ! D54 D(10,4,12,2) -97.252 -DE/DX = 0.0 ! ! D55 D(10,4,12,7) -179.9884 -DE/DX = 0.0 ! ! D56 D(10,4,12,13) -138.6288 -DE/DX = 0.0 ! ! D57 D(15,4,12,2) -179.9855 -DE/DX = 0.0 ! ! D58 D(15,4,12,7) 97.2781 -DE/DX = 0.0 ! ! D59 D(15,4,12,13) 138.6377 -DE/DX = 0.0 ! ! D60 D(1,4,14,7) -96.0743 -DE/DX = 0.0 ! ! D61 D(1,4,14,8) -154.9908 -DE/DX = 0.0 ! ! D62 D(1,4,14,16) -123.5193 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) 141.0905 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) 82.1741 -DE/DX = 0.0 ! ! D65 D(5,4,14,16) 113.6456 -DE/DX = 0.0 ! ! D66 D(9,4,14,7) -118.6569 -DE/DX = 0.0 ! ! D67 D(9,4,14,8) -177.5734 -DE/DX = 0.0 ! ! D68 D(9,4,14,16) -146.1019 -DE/DX = 0.0 ! ! D69 D(10,4,14,7) -144.9446 -DE/DX = 0.0 ! ! D70 D(10,4,14,8) 156.1389 -DE/DX = 0.0 ! ! D71 D(10,4,14,16) -172.3895 -DE/DX = 0.0 ! ! D72 D(8,6,12,1) -146.0866 -DE/DX = 0.0 ! ! D73 D(8,6,12,2) -172.3761 -DE/DX = 0.0 ! ! D74 D(8,6,12,9) -123.5017 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) 113.6677 -DE/DX = 0.0 ! ! D76 D(15,6,12,1) -118.6543 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -144.9438 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) -96.0693 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) 141.1 -DE/DX = 0.0 ! ! D80 D(16,6,12,1) -177.5719 -DE/DX = 0.0 ! ! D81 D(16,6,12,2) 156.1386 -DE/DX = 0.0 ! ! D82 D(16,6,12,9) -154.9869 -DE/DX = 0.0 ! ! D83 D(16,6,12,13) 82.1824 -DE/DX = 0.0 ! ! D84 D(14,6,15,4) 116.2783 -DE/DX = 0.0 ! ! D85 D(6,7,12,14) 51.7313 -DE/DX = 0.0 ! ! D86 D(3,9,12,6) -23.5612 -DE/DX = 0.0 ! ! D87 D(3,9,12,7) -3.1816 -DE/DX = 0.0 ! ! D88 D(3,9,12,13) 92.3908 -DE/DX = 0.0 ! ! D89 D(3,9,12,14) -67.2976 -DE/DX = 0.0 ! ! D90 D(10,9,12,6) 79.5503 -DE/DX = 0.0 ! ! D91 D(10,9,12,7) 99.9299 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -164.4977 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) 35.8138 -DE/DX = 0.0 ! ! D94 D(11,9,12,6) -134.0249 -DE/DX = 0.0 ! ! D95 D(11,9,12,7) -113.6453 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) -18.0729 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -177.7613 -DE/DX = 0.0 ! ! D98 D(1,12,14,8) 23.5864 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) -79.54 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) 134.0272 -DE/DX = 0.0 ! ! D101 D(2,12,14,8) 3.2108 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -99.9156 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 113.6516 -DE/DX = 0.0 ! ! D104 D(9,12,14,8) 67.3177 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -35.8087 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 177.7585 -DE/DX = 0.0 ! ! D107 D(13,12,14,8) -92.3698 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.5038 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) 18.071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726683 -2.060952 0.058736 2 1 0 0.657952 -3.119400 0.228979 3 1 0 -0.182645 -1.526619 0.271666 4 6 0 1.945229 -1.426162 0.264278 5 1 0 1.952596 -0.353092 0.341275 6 6 0 3.136904 -2.069953 -0.044288 7 1 0 3.211967 -3.128942 0.119648 8 1 0 4.064961 -1.542478 0.090604 9 6 0 0.640145 -2.149721 -1.958245 10 1 0 0.564790 -1.090770 -2.122279 11 1 0 -0.287834 -2.677420 -2.092908 12 6 0 1.831950 -2.793349 -2.266798 13 1 0 1.824774 -3.866423 -2.343732 14 6 0 3.050360 -2.158328 -2.061220 15 1 0 3.118749 -1.099846 -2.231398 16 1 0 3.959834 -2.692372 -2.274257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.075978 1.801493 0.000000 4 C 1.389266 2.127295 2.130257 0.000000 5 H 2.121197 3.056334 2.437471 1.075855 0.000000 6 C 2.412438 2.705775 3.378526 1.389160 2.121051 7 H 2.705724 2.556372 3.756852 2.127205 3.056220 8 H 3.378451 3.756800 4.251493 2.130013 2.437122 9 C 2.020787 2.392602 2.457181 2.677011 3.199719 10 H 2.392549 3.106837 2.545505 2.777365 2.922204 11 H 2.457407 2.545784 2.631847 3.479733 4.043176 12 C 2.676962 2.777316 3.479510 2.878953 3.573717 13 H 3.199591 2.922047 4.042860 3.573667 4.423698 14 C 3.146929 3.448519 4.036549 2.676811 3.199367 15 H 3.448248 4.023379 4.164933 2.777054 2.921678 16 H 4.036683 4.165449 5.000083 3.479379 4.042555 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075972 1.801475 0.000000 9 C 3.146967 3.448301 4.036818 0.000000 10 H 3.448568 4.023423 4.165585 1.074227 0.000000 11 H 4.036668 4.165079 5.000265 1.075985 1.801468 12 C 2.676893 2.777083 3.479707 1.389194 2.127288 13 H 3.199443 2.921716 4.042914 2.121087 3.056281 14 C 2.020721 2.392570 2.457445 2.412429 2.705821 15 H 2.392674 3.106982 2.546161 2.705611 2.556305 16 H 2.457108 2.545717 2.631706 3.378560 3.756934 11 12 13 14 15 11 H 0.000000 12 C 2.130061 0.000000 13 H 2.437161 1.075853 0.000000 14 C 3.378460 1.389257 2.121193 0.000000 15 H 3.756690 2.127218 3.056295 1.074254 0.000000 16 H 4.251563 2.130291 2.437561 1.075979 1.801499 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 -0.976196 -1.207089 0.256593 2 1 0 -0.822185 -1.279032 1.317311 3 1 0 -1.298768 -2.126907 -0.199051 4 6 0 -1.412430 -0.001139 -0.277675 5 1 0 -1.804058 -0.001325 -1.279719 6 6 0 -0.978253 1.205348 0.256785 7 1 0 -0.824210 1.277338 1.317472 8 1 0 -1.302871 2.124583 -0.198566 9 6 0 0.978337 -1.205374 -0.256613 10 1 0 0.824412 -1.277652 -1.317295 11 1 0 1.302799 -2.124540 0.199020 12 6 0 1.412447 0.001242 0.277697 13 1 0 1.804008 0.001615 1.279764 14 6 0 0.976116 1.207054 -0.256782 15 1 0 0.822048 1.278652 -1.317517 16 1 0 1.298698 2.127021 0.198555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0333009 2.4714092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03227 -0.95521 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65469 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52889 -0.50788 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14420 0.20667 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33098 0.34106 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41869 0.53033 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57362 0.88000 0.88837 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06964 1.07134 Alpha virt. eigenvalues -- 1.07489 1.09166 1.12131 1.14689 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28957 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48848 1.61266 1.62750 1.67676 Alpha virt. eigenvalues -- 1.77713 1.95821 2.00062 2.28244 2.30793 Alpha virt. eigenvalues -- 2.75389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372955 0.397075 0.387642 0.438503 -0.042379 -0.112802 2 H 0.397075 0.474403 -0.024079 -0.049741 0.002275 0.000556 3 H 0.387642 -0.024079 0.471745 -0.044472 -0.002378 0.003383 4 C 0.438503 -0.049741 -0.044472 5.303677 0.407689 0.438424 5 H -0.042379 0.002275 -0.002378 0.407689 0.468769 -0.042404 6 C -0.112802 0.000556 0.003383 0.438424 -0.042404 5.373002 7 H 0.000556 0.001855 -0.000042 -0.049743 0.002276 0.397080 8 H 0.003385 -0.000042 -0.000062 -0.044499 -0.002381 0.387659 9 C 0.093325 -0.020972 -0.010547 -0.055755 0.000218 -0.018446 10 H -0.020978 0.000957 -0.000563 -0.006377 0.000397 0.000460 11 H -0.010541 -0.000562 -0.000291 0.001082 -0.000016 0.000187 12 C -0.055773 -0.006377 0.001083 -0.052666 0.000010 -0.055776 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018458 0.000460 0.000187 -0.055794 0.000216 0.093361 15 H 0.000460 -0.000005 -0.000011 -0.006379 0.000398 -0.020970 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010554 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093325 -0.020978 -0.010541 -0.055773 2 H 0.001855 -0.000042 -0.020972 0.000957 -0.000562 -0.006377 3 H -0.000042 -0.000062 -0.010547 -0.000563 -0.000291 0.001083 4 C -0.049743 -0.044499 -0.055755 -0.006377 0.001082 -0.052666 5 H 0.002276 -0.002381 0.000218 0.000397 -0.000016 0.000010 6 C 0.397080 0.387659 -0.018446 0.000460 0.000187 -0.055776 7 H 0.474401 -0.024076 0.000460 -0.000005 -0.000011 -0.006380 8 H -0.024076 0.471750 0.000187 -0.000011 0.000000 0.001082 9 C 0.000460 0.000187 5.372951 0.397076 0.387654 0.438475 10 H -0.000005 -0.000011 0.397076 0.474390 -0.024080 -0.049731 11 H -0.000011 0.000000 0.387654 -0.024080 0.471767 -0.044497 12 C -0.006380 0.001082 0.438475 -0.049731 -0.044497 5.303676 13 H 0.000398 -0.000016 -0.042398 0.002275 -0.002381 0.407688 14 C -0.020981 -0.010541 -0.112809 0.000555 0.003385 0.438464 15 H 0.000957 -0.000561 0.000555 0.001855 -0.000042 -0.049754 16 H -0.000562 -0.000291 0.003383 -0.000042 -0.000062 -0.044463 13 14 15 16 1 C 0.000218 -0.018458 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055794 -0.006379 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000217 0.093361 -0.020970 -0.010554 7 H 0.000398 -0.020981 0.000957 -0.000562 8 H -0.000016 -0.010541 -0.000561 -0.000291 9 C -0.042398 -0.112809 0.000555 0.003383 10 H 0.002275 0.000555 0.001855 -0.000042 11 H -0.002381 0.003385 -0.000042 -0.000062 12 C 0.407688 0.438464 -0.049754 -0.044463 13 H 0.468769 -0.042382 0.002275 -0.002377 14 C -0.042382 5.372989 0.397074 0.387642 15 H 0.002275 0.397074 0.474415 -0.024075 16 H -0.002377 0.387642 -0.024075 0.471725 Mulliken atomic charges: 1 1 C -0.433373 2 H 0.223811 3 H 0.218422 4 C -0.225043 5 H 0.207323 6 C -0.433376 7 H 0.223816 8 H 0.218418 9 C -0.433359 10 H 0.223819 11 H 0.218409 12 C -0.225061 13 H 0.207320 14 C -0.433369 15 H 0.223806 16 H 0.218435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 4 C -0.017720 6 C 0.008859 9 C 0.008870 12 C -0.017740 14 C 0.008872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6404 ZZ= -36.8760 XY= -0.0089 XZ= 2.0231 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3235 ZZ= 2.0880 XY= -0.0089 XZ= 2.0231 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0009 ZZZ= 0.0001 XYY= -0.0002 XXY= 0.0016 XXZ= -0.0005 XZZ= 0.0001 YZZ= -0.0011 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6969 YYYY= -308.2294 ZZZZ= -86.4951 XXXY= -0.0635 XXXZ= 13.2257 YYYX= -0.0183 YYYZ= 0.0141 ZZZX= 2.6488 ZZZY= 0.0028 XXYY= -111.4909 XXZZ= -73.4677 YYZZ= -68.8244 XXYZ= 0.0030 YYXZ= 4.0250 ZZXY= -0.0026 N-N= 2.317540777037D+02 E-N=-1.001849085371D+03 KE= 2.312268474381D+02 1|1|UNPC-CHWS-262|FTS|RHF|3-21G|C6H10|PM1510|27-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.7266833882,-2.0609523477,0.0587358045|H,0.6579519088,-3.119399 955,0.2289790119|H,-0.1826447162,-1.5266188259,0.2716656732|C,1.945229 3095,-1.4261623029,0.2642776152|H,1.9525956296,-0.3530915034,0.3412751 777|C,3.1369036665,-2.0699525938,-0.0442878366|H,3.2119665897,-3.12894 19272,0.1196478429|H,4.0649612956,-1.5424777893,0.0906043959|C,0.64014 47377,-2.1497212898,-1.9582450287|H,0.5647896505,-1.0907699795,-2.1222 794921|H,-0.2878337303,-2.677419533,-2.0929083703|C,1.8319501754,-2.79 33487627,-2.2667976062|H,1.8247739219,-3.8664231024,-2.3437321411|C,3. 0503597027,-2.1583284048,-2.0612197|H,3.118749025,-1.0998460696,-2.231 3979995|H,3.9598338853,-2.6923723129,-2.2742566869||Version=EM64W-G09R evC.01|State=1-A|HF=-231.6193224|RMSD=9.511e-009|RMSF=2.980e-005|Dipol e=0.0000395,0.0000266,0.0000494|Quadrupole=2.4584077,1.9142256,-4.3726 334,-0.0164081,-0.2928257,-0.3368604|PG=C01 [X(C6H10)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 16:43:34 2012. 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; Structure from the checkpoint file: \\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\chair_ts_guess_opta.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7266833882,-2.0609523477,0.0587358045 H,0,0.6579519088,-3.119399955,0.2289790119 H,0,-0.1826447162,-1.5266188259,0.2716656732 C,0,1.9452293095,-1.4261623029,0.2642776152 H,0,1.9525956296,-0.3530915034,0.3412751777 C,0,3.1369036665,-2.0699525938,-0.0442878366 H,0,3.2119665897,-3.1289419272,0.1196478429 H,0,4.0649612956,-1.5424777893,0.0906043959 C,0,0.6401447377,-2.1497212898,-1.9582450287 H,0,0.5647896505,-1.0907699795,-2.1222794921 H,0,-0.2878337303,-2.677419533,-2.0929083703 C,0,1.8319501754,-2.7933487627,-2.2667976062 H,0,1.8247739219,-3.8664231024,-2.3437321411 C,0,3.0503597027,-2.1583284048,-2.0612197 H,0,3.118749025,-1.0998460696,-2.2313979995 H,0,3.9598338853,-2.6923723129,-2.2742566869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.3925 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4574 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.677 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3926 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7773 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.7774 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.7771 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(6,12) 2.6769 calculate D2E/DX2 analytically ! ! R21 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R22 R(6,15) 2.3927 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.7771 calculate D2E/DX2 analytically ! ! R25 R(7,14) 2.3926 calculate D2E/DX2 analytically ! ! R26 R(8,14) 2.4574 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8199 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8733 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 122.6612 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 82.2514 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.0175 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5171 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0738 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 131.0498 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 127.3206 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5833 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2292 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 48.7908 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 118.1861 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.5176 calculate D2E/DX2 analytically ! ! A15 A(1,4,14) 96.2351 calculate D2E/DX2 analytically ! ! A16 A(1,4,15) 106.9406 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1813 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 109.411 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 86.8158 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 122.4695 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.4001 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 86.8026 calculate D2E/DX2 analytically ! ! A23 A(6,4,9) 96.2309 calculate D2E/DX2 analytically ! ! A24 A(6,4,10) 106.9459 calculate D2E/DX2 analytically ! ! A25 A(9,4,14) 53.5643 calculate D2E/DX2 analytically ! ! A26 A(9,4,15) 59.4472 calculate D2E/DX2 analytically ! ! A27 A(10,4,12) 44.1379 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 59.4506 calculate D2E/DX2 analytically ! ! A29 A(10,4,15) 54.8038 calculate D2E/DX2 analytically ! ! A30 A(12,4,15) 44.1386 calculate D2E/DX2 analytically ! ! A31 A(4,6,7) 118.8755 calculate D2E/DX2 analytically ! ! A32 A(4,6,8) 119.004 calculate D2E/DX2 analytically ! ! A33 A(4,6,16) 127.3218 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 113.8206 calculate D2E/DX2 analytically ! ! A35 A(7,6,15) 122.6648 calculate D2E/DX2 analytically ! ! A36 A(7,6,16) 82.2632 calculate D2E/DX2 analytically ! ! A37 A(8,6,12) 131.0744 calculate D2E/DX2 analytically ! ! A38 A(8,6,15) 85.5481 calculate D2E/DX2 analytically ! ! A39 A(8,6,16) 87.0815 calculate D2E/DX2 analytically ! ! A40 A(12,6,15) 49.2274 calculate D2E/DX2 analytically ! ! A41 A(12,6,16) 48.7997 calculate D2E/DX2 analytically ! ! A42 A(15,6,16) 43.5861 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5858 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2283 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 122.6587 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 85.5302 calculate D2E/DX2 analytically ! ! A47 A(3,9,4) 48.7968 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 82.2477 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 87.0854 calculate D2E/DX2 analytically ! ! A50 A(3,9,12) 127.3243 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 131.0653 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.819 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8806 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 119.0047 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5642 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 59.4502 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 109.4057 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 96.2287 calculate D2E/DX2 analytically ! ! A59 A(2,12,4) 44.1384 calculate D2E/DX2 analytically ! ! A60 A(2,12,6) 59.4492 calculate D2E/DX2 analytically ! ! A61 A(2,12,7) 54.8055 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 86.8097 calculate D2E/DX2 analytically ! ! A63 A(2,12,14) 106.9425 calculate D2E/DX2 analytically ! ! A64 A(4,12,7) 44.1381 calculate D2E/DX2 analytically ! ! A65 A(4,12,13) 122.4658 calculate D2E/DX2 analytically ! ! A66 A(6,12,9) 96.2352 calculate D2E/DX2 analytically ! ! A67 A(6,12,13) 109.4001 calculate D2E/DX2 analytically ! ! A68 A(7,12,9) 106.9444 calculate D2E/DX2 analytically ! ! A69 A(7,12,13) 86.8032 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 118.182 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 120.515 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.1866 calculate D2E/DX2 analytically ! ! A73 A(4,14,7) 49.2289 calculate D2E/DX2 analytically ! ! A74 A(4,14,8) 48.7912 calculate D2E/DX2 analytically ! ! A75 A(4,14,16) 131.0511 calculate D2E/DX2 analytically ! ! A76 A(7,14,8) 43.5829 calculate D2E/DX2 analytically ! ! A77 A(7,14,15) 122.6714 calculate D2E/DX2 analytically ! ! A78 A(7,14,16) 85.5281 calculate D2E/DX2 analytically ! ! A79 A(8,14,12) 127.3166 calculate D2E/DX2 analytically ! ! A80 A(8,14,15) 82.2705 calculate D2E/DX2 analytically ! ! A81 A(8,14,16) 87.0638 calculate D2E/DX2 analytically ! ! A82 A(12,14,15) 118.8667 calculate D2E/DX2 analytically ! ! A83 A(12,14,16) 119.0214 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 113.8203 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4938 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8148 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 79.5527 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) 99.9353 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -18.057 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -177.7483 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,14) -134.0105 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) -113.6279 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 92.3987 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -67.2926 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,14) -23.5548 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,15) -3.1722 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,6) 146.0885 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,7) 172.3789 calculate D2E/DX2 analytically ! ! D15 D(3,1,12,13) -113.6766 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,14) 123.4887 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,6) 118.6796 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,7) 144.97 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) -141.0855 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) 96.0799 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,6) 177.5967 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,7) -156.1129 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) -82.1684 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) 154.9969 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,12) 116.254 calculate D2E/DX2 analytically ! ! D26 D(1,4,6,7) -35.8056 calculate D2E/DX2 analytically ! ! D27 D(1,4,6,8) 177.7768 calculate D2E/DX2 analytically ! ! D28 D(1,4,6,16) 67.3221 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,7) 164.5022 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,8) 18.0845 calculate D2E/DX2 analytically ! ! D31 D(5,4,6,16) -92.3702 calculate D2E/DX2 analytically ! ! D32 D(9,4,6,7) -79.5359 calculate D2E/DX2 analytically ! ! D33 D(9,4,6,8) 134.0465 calculate D2E/DX2 analytically ! ! D34 D(9,4,6,16) 23.5918 calculate D2E/DX2 analytically ! ! D35 D(10,4,6,7) -99.9098 calculate D2E/DX2 analytically ! ! D36 D(10,4,6,8) 113.6725 calculate D2E/DX2 analytically ! ! D37 D(10,4,6,16) 3.2178 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) -141.0892 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) -82.1711 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,11) -113.6891 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) 96.0791 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) 154.9973 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,11) 123.4792 calculate D2E/DX2 analytically ! ! D44 D(14,4,9,2) 118.6796 calculate D2E/DX2 analytically ! ! D45 D(14,4,9,3) 177.5977 calculate D2E/DX2 analytically ! ! D46 D(14,4,9,11) 146.0796 calculate D2E/DX2 analytically ! ! D47 D(15,4,9,2) 144.9725 calculate D2E/DX2 analytically ! ! D48 D(15,4,9,3) -156.1094 calculate D2E/DX2 analytically ! ! D49 D(15,4,9,11) 172.3726 calculate D2E/DX2 analytically ! ! D50 D(9,4,10,1) 51.7531 calculate D2E/DX2 analytically ! ! D51 D(5,4,12,2) -138.635 calculate D2E/DX2 analytically ! ! D52 D(5,4,12,7) 138.6286 calculate D2E/DX2 analytically ! ! D53 D(5,4,12,13) 179.9882 calculate D2E/DX2 analytically ! ! D54 D(10,4,12,2) -97.252 calculate D2E/DX2 analytically ! ! D55 D(10,4,12,7) -179.9884 calculate D2E/DX2 analytically ! ! D56 D(10,4,12,13) -138.6288 calculate D2E/DX2 analytically ! ! D57 D(15,4,12,2) -179.9855 calculate D2E/DX2 analytically ! ! D58 D(15,4,12,7) 97.2781 calculate D2E/DX2 analytically ! ! D59 D(15,4,12,13) 138.6377 calculate D2E/DX2 analytically ! ! D60 D(1,4,14,7) -96.0743 calculate D2E/DX2 analytically ! ! D61 D(1,4,14,8) -154.9908 calculate D2E/DX2 analytically ! ! D62 D(1,4,14,16) -123.5193 calculate D2E/DX2 analytically ! ! D63 D(5,4,14,7) 141.0905 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,8) 82.1741 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,16) 113.6456 calculate D2E/DX2 analytically ! ! D66 D(9,4,14,7) -118.6569 calculate D2E/DX2 analytically ! ! D67 D(9,4,14,8) -177.5734 calculate D2E/DX2 analytically ! ! D68 D(9,4,14,16) -146.1019 calculate D2E/DX2 analytically ! ! D69 D(10,4,14,7) -144.9446 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,8) 156.1389 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,16) -172.3895 calculate D2E/DX2 analytically ! ! D72 D(8,6,12,1) -146.0866 calculate D2E/DX2 analytically ! ! D73 D(8,6,12,2) -172.3761 calculate D2E/DX2 analytically ! ! D74 D(8,6,12,9) -123.5017 calculate D2E/DX2 analytically ! ! D75 D(8,6,12,13) 113.6677 calculate D2E/DX2 analytically ! ! D76 D(15,6,12,1) -118.6543 calculate D2E/DX2 analytically ! ! D77 D(15,6,12,2) -144.9438 calculate D2E/DX2 analytically ! ! D78 D(15,6,12,9) -96.0693 calculate D2E/DX2 analytically ! ! D79 D(15,6,12,13) 141.1 calculate D2E/DX2 analytically ! ! D80 D(16,6,12,1) -177.5719 calculate D2E/DX2 analytically ! ! D81 D(16,6,12,2) 156.1386 calculate D2E/DX2 analytically ! ! D82 D(16,6,12,9) -154.9869 calculate D2E/DX2 analytically ! ! D83 D(16,6,12,13) 82.1824 calculate D2E/DX2 analytically ! ! D84 D(14,6,15,4) 116.2783 calculate D2E/DX2 analytically ! ! D85 D(6,7,12,14) 51.7313 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,6) -23.5612 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,7) -3.1816 calculate D2E/DX2 analytically ! ! D88 D(3,9,12,13) 92.3908 calculate D2E/DX2 analytically ! ! D89 D(3,9,12,14) -67.2976 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,6) 79.5503 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,7) 99.9299 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -164.4977 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 35.8138 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,6) -134.0249 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,7) -113.6453 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) -18.0729 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -177.7613 calculate D2E/DX2 analytically ! ! D98 D(1,12,14,8) 23.5864 calculate D2E/DX2 analytically ! ! D99 D(1,12,14,15) -79.54 calculate D2E/DX2 analytically ! ! D100 D(1,12,14,16) 134.0272 calculate D2E/DX2 analytically ! ! D101 D(2,12,14,8) 3.2108 calculate D2E/DX2 analytically ! ! D102 D(2,12,14,15) -99.9156 calculate D2E/DX2 analytically ! ! D103 D(2,12,14,16) 113.6516 calculate D2E/DX2 analytically ! ! D104 D(9,12,14,8) 67.3177 calculate D2E/DX2 analytically ! ! D105 D(9,12,14,15) -35.8087 calculate D2E/DX2 analytically ! ! D106 D(9,12,14,16) 177.7585 calculate D2E/DX2 analytically ! ! D107 D(13,12,14,8) -92.3698 calculate D2E/DX2 analytically ! ! D108 D(13,12,14,15) 164.5038 calculate D2E/DX2 analytically ! ! D109 D(13,12,14,16) 18.071 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 0.726683 -2.060952 0.058736 2 1 0 0.657952 -3.119400 0.228979 3 1 0 -0.182645 -1.526619 0.271666 4 6 0 1.945229 -1.426162 0.264278 5 1 0 1.952596 -0.353092 0.341275 6 6 0 3.136904 -2.069953 -0.044288 7 1 0 3.211967 -3.128942 0.119648 8 1 0 4.064961 -1.542478 0.090604 9 6 0 0.640145 -2.149721 -1.958245 10 1 0 0.564790 -1.090770 -2.122279 11 1 0 -0.287834 -2.677420 -2.092908 12 6 0 1.831950 -2.793349 -2.266798 13 1 0 1.824774 -3.866423 -2.343732 14 6 0 3.050360 -2.158328 -2.061220 15 1 0 3.118749 -1.099846 -2.231398 16 1 0 3.959834 -2.692372 -2.274257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.075978 1.801493 0.000000 4 C 1.389266 2.127295 2.130257 0.000000 5 H 2.121197 3.056334 2.437471 1.075855 0.000000 6 C 2.412438 2.705775 3.378526 1.389160 2.121051 7 H 2.705724 2.556372 3.756852 2.127205 3.056220 8 H 3.378451 3.756800 4.251493 2.130013 2.437122 9 C 2.020787 2.392602 2.457181 2.677011 3.199719 10 H 2.392549 3.106837 2.545505 2.777365 2.922204 11 H 2.457407 2.545784 2.631847 3.479733 4.043176 12 C 2.676962 2.777316 3.479510 2.878953 3.573717 13 H 3.199591 2.922047 4.042860 3.573667 4.423698 14 C 3.146929 3.448519 4.036549 2.676811 3.199367 15 H 3.448248 4.023379 4.164933 2.777054 2.921678 16 H 4.036683 4.165449 5.000083 3.479379 4.042555 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075972 1.801475 0.000000 9 C 3.146967 3.448301 4.036818 0.000000 10 H 3.448568 4.023423 4.165585 1.074227 0.000000 11 H 4.036668 4.165079 5.000265 1.075985 1.801468 12 C 2.676893 2.777083 3.479707 1.389194 2.127288 13 H 3.199443 2.921716 4.042914 2.121087 3.056281 14 C 2.020721 2.392570 2.457445 2.412429 2.705821 15 H 2.392674 3.106982 2.546161 2.705611 2.556305 16 H 2.457108 2.545717 2.631706 3.378560 3.756934 11 12 13 14 15 11 H 0.000000 12 C 2.130061 0.000000 13 H 2.437161 1.075853 0.000000 14 C 3.378460 1.389257 2.121193 0.000000 15 H 3.756690 2.127218 3.056295 1.074254 0.000000 16 H 4.251563 2.130291 2.437561 1.075979 1.801499 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 -0.976196 -1.207089 0.256593 2 1 0 -0.822185 -1.279032 1.317311 3 1 0 -1.298768 -2.126907 -0.199051 4 6 0 -1.412430 -0.001139 -0.277675 5 1 0 -1.804058 -0.001325 -1.279719 6 6 0 -0.978253 1.205348 0.256785 7 1 0 -0.824210 1.277338 1.317472 8 1 0 -1.302871 2.124583 -0.198566 9 6 0 0.978337 -1.205374 -0.256613 10 1 0 0.824412 -1.277652 -1.317295 11 1 0 1.302799 -2.124540 0.199020 12 6 0 1.412447 0.001242 0.277697 13 1 0 1.804008 0.001615 1.279764 14 6 0 0.976116 1.207054 -0.256782 15 1 0 0.822048 1.278652 -1.317517 16 1 0 1.298698 2.127021 0.198555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904617 4.0333009 2.4714092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7540777037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\chair_ts_guess_opta.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=4687320. SCF Done: E(RHF) = -231.619322398 A.U. after 1 cycles Convg = 0.1727D-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=4652463. 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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.19D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-11 1.13D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-12 3.84D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-14 7.80D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. 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= 6.98D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10052 -1.03227 -0.95521 -0.87206 Alpha occ. eigenvalues -- -0.76458 -0.74764 -0.65469 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52889 -0.50788 -0.50754 -0.50303 Alpha occ. eigenvalues -- -0.47898 -0.33706 -0.28109 Alpha virt. eigenvalues -- 0.14420 0.20667 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33098 0.34106 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41869 0.53033 0.53983 Alpha virt. eigenvalues -- 0.57313 0.57362 0.88000 0.88837 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06964 1.07134 Alpha virt. eigenvalues -- 1.07489 1.09166 1.12131 1.14689 1.20027 Alpha virt. eigenvalues -- 1.26119 1.28957 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40628 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48848 1.61266 1.62750 1.67676 Alpha virt. eigenvalues -- 1.77713 1.95821 2.00062 2.28244 2.30793 Alpha virt. eigenvalues -- 2.75389 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372955 0.397075 0.387642 0.438503 -0.042379 -0.112802 2 H 0.397075 0.474403 -0.024079 -0.049741 0.002275 0.000556 3 H 0.387642 -0.024079 0.471745 -0.044472 -0.002378 0.003383 4 C 0.438503 -0.049741 -0.044472 5.303677 0.407689 0.438424 5 H -0.042379 0.002275 -0.002378 0.407689 0.468769 -0.042404 6 C -0.112802 0.000556 0.003383 0.438424 -0.042404 5.373002 7 H 0.000556 0.001855 -0.000042 -0.049743 0.002276 0.397080 8 H 0.003385 -0.000042 -0.000062 -0.044499 -0.002381 0.387659 9 C 0.093325 -0.020971 -0.010547 -0.055755 0.000218 -0.018446 10 H -0.020978 0.000957 -0.000563 -0.006377 0.000397 0.000460 11 H -0.010541 -0.000562 -0.000291 0.001082 -0.000016 0.000187 12 C -0.055773 -0.006377 0.001083 -0.052666 0.000010 -0.055776 13 H 0.000218 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018458 0.000460 0.000187 -0.055794 0.000216 0.093361 15 H 0.000460 -0.000005 -0.000011 -0.006379 0.000398 -0.020970 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010554 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093325 -0.020978 -0.010541 -0.055773 2 H 0.001855 -0.000042 -0.020971 0.000957 -0.000562 -0.006377 3 H -0.000042 -0.000062 -0.010547 -0.000563 -0.000291 0.001083 4 C -0.049743 -0.044499 -0.055755 -0.006377 0.001082 -0.052666 5 H 0.002276 -0.002381 0.000218 0.000397 -0.000016 0.000010 6 C 0.397080 0.387659 -0.018446 0.000460 0.000187 -0.055776 7 H 0.474401 -0.024076 0.000460 -0.000005 -0.000011 -0.006380 8 H -0.024076 0.471750 0.000187 -0.000011 0.000000 0.001082 9 C 0.000460 0.000187 5.372951 0.397076 0.387654 0.438475 10 H -0.000005 -0.000011 0.397076 0.474390 -0.024080 -0.049731 11 H -0.000011 0.000000 0.387654 -0.024080 0.471767 -0.044497 12 C -0.006380 0.001082 0.438475 -0.049731 -0.044497 5.303676 13 H 0.000398 -0.000016 -0.042398 0.002275 -0.002381 0.407688 14 C -0.020981 -0.010541 -0.112809 0.000555 0.003385 0.438464 15 H 0.000957 -0.000561 0.000555 0.001855 -0.000042 -0.049754 16 H -0.000562 -0.000291 0.003383 -0.000042 -0.000062 -0.044463 13 14 15 16 1 C 0.000218 -0.018458 0.000460 0.000187 2 H 0.000397 0.000460 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055794 -0.006379 0.001083 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000217 0.093361 -0.020970 -0.010554 7 H 0.000398 -0.020981 0.000957 -0.000562 8 H -0.000016 -0.010541 -0.000561 -0.000291 9 C -0.042398 -0.112809 0.000555 0.003383 10 H 0.002275 0.000555 0.001855 -0.000042 11 H -0.002381 0.003385 -0.000042 -0.000062 12 C 0.407688 0.438464 -0.049754 -0.044463 13 H 0.468769 -0.042382 0.002275 -0.002377 14 C -0.042382 5.372989 0.397074 0.387642 15 H 0.002275 0.397074 0.474415 -0.024075 16 H -0.002377 0.387642 -0.024075 0.471725 Mulliken atomic charges: 1 1 C -0.433373 2 H 0.223811 3 H 0.218422 4 C -0.225043 5 H 0.207323 6 C -0.433376 7 H 0.223816 8 H 0.218418 9 C -0.433359 10 H 0.223819 11 H 0.218409 12 C -0.225061 13 H 0.207320 14 C -0.433369 15 H 0.223806 16 H 0.218435 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008860 4 C -0.017720 6 C 0.008859 9 C 0.008870 12 C -0.017740 14 C 0.008872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084124 2 H -0.009718 3 H 0.018025 4 C -0.212395 5 H 0.027403 6 C 0.084269 7 H -0.009729 8 H 0.018003 9 C 0.084295 10 H -0.009719 11 H 0.017992 12 C -0.212430 13 H 0.027410 14 C 0.084165 15 H -0.009730 16 H 0.018035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092431 2 H 0.000000 3 H 0.000000 4 C -0.184992 5 H 0.000000 6 C 0.092543 7 H 0.000000 8 H 0.000000 9 C 0.092568 10 H 0.000000 11 H 0.000000 12 C -0.185020 13 H 0.000000 14 C 0.092470 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3754 YY= -35.6404 ZZ= -36.8760 XY= -0.0089 XZ= 2.0231 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3235 ZZ= 2.0880 XY= -0.0089 XZ= 2.0231 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0009 ZZZ= 0.0001 XYY= -0.0002 XXY= 0.0016 XXZ= -0.0005 XZZ= 0.0001 YZZ= -0.0011 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6969 YYYY= -308.2294 ZZZZ= -86.4951 XXXY= -0.0635 XXXZ= 13.2257 YYYX= -0.0183 YYYZ= 0.0141 ZZZX= 2.6488 ZZZY= 0.0028 XXYY= -111.4909 XXZZ= -73.4677 YYZZ= -68.8244 XXYZ= 0.0030 YYXZ= 4.0250 ZZXY= -0.0026 N-N= 2.317540777037D+02 E-N=-1.001849085251D+03 KE= 2.312268473981D+02 Exact polarizability: 64.154 -0.008 70.947 5.793 0.004 49.769 Approx polarizability: 63.855 -0.007 69.201 7.390 0.006 45.880 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 --- -817.8317 -5.0710 -2.8443 0.0007 0.0007 0.0007 Low frequencies --- 4.2079 209.4801 395.8634 ****** 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 -- -817.8317 209.4801 395.8634 Red. masses -- 9.8873 2.2191 6.7669 Frc consts -- 3.8963 0.0574 0.6248 IR Inten -- 5.8355 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9630 Depolar (P) -- 0.5130 0.3925 0.3829 Depolar (U) -- 0.6781 0.5638 0.5538 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.24 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -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 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 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 -0.24 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1345 421.9149 496.9933 Red. masses -- 4.3763 1.9980 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0000 6.3631 0.0000 Raman Activ -- 17.2307 0.0000 3.8822 Depolar (P) -- 0.7500 0.6999 0.5427 Depolar (U) -- 0.8571 0.8235 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 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 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.26 -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 -- 527.9135 574.6341 876.1504 Red. masses -- 1.5776 2.6361 1.6026 Frc consts -- 0.2590 0.5129 0.7248 IR Inten -- 1.2922 0.0000 171.4563 Raman Activ -- 0.0000 36.1782 0.0040 Depolar (P) -- 0.7053 0.7495 0.7248 Depolar (U) -- 0.8272 0.8568 0.8404 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.37 -0.03 -0.12 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.34 0.00 -0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.37 0.03 -0.12 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.01 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.32 0.00 -0.17 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 -0.14 -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 -- 876.6191 905.1614 909.5551 Red. masses -- 1.3914 1.1814 1.1446 Frc consts -- 0.6300 0.5703 0.5579 IR Inten -- 0.0700 30.1851 0.0002 Raman Activ -- 9.7526 0.0000 0.7389 Depolar (P) -- 0.7225 0.7469 0.7500 Depolar (U) -- 0.8389 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 1 0.13 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 3 1 -0.30 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 -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 0.19 0.07 8 1 -0.30 0.02 0.15 0.42 0.02 -0.17 0.21 -0.11 -0.25 9 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 11 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 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 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.0771 1087.2343 1097.1530 Red. masses -- 1.2972 1.9463 1.2734 Frc consts -- 0.7937 1.3555 0.9031 IR Inten -- 3.4958 0.0000 38.4805 Raman Activ -- 0.0000 36.3057 0.0000 Depolar (P) -- 0.1862 0.1280 0.1856 Depolar (U) -- 0.3139 0.2270 0.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 7 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 8 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 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 -0.24 -0.08 0.05 16 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3718 1135.3663 1137.1571 Red. masses -- 1.0525 1.7017 1.0262 Frc consts -- 0.7604 1.2924 0.7819 IR Inten -- 0.0000 4.3037 2.7713 Raman Activ -- 3.5541 0.0000 0.0000 Depolar (P) -- 0.7500 0.3640 0.7469 Depolar (U) -- 0.8571 0.5338 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 1 0.23 -0.25 -0.02 -0.05 0.02 0.04 -0.35 0.18 0.08 3 1 -0.26 0.16 -0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.02 -0.01 -0.01 7 1 -0.23 -0.25 0.02 -0.03 -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 -0.13 -0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.02 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.03 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.13 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 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 -0.05 0.02 0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 0.32 -0.27 0.10 0.23 -0.12 0.05 19 20 21 A A A Frequencies -- 1164.8663 1221.8820 1247.2154 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0051 1.0300 1.1301 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9655 12.5533 7.7165 Depolar (P) -- 0.6641 0.0859 0.7500 Depolar (U) -- 0.7982 0.1582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.16 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 0.07 -0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 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 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0080 1367.9928 1391.5809 Red. masses -- 1.3424 1.4596 1.8726 Frc consts -- 1.2697 1.6094 2.1366 IR Inten -- 6.1892 2.9421 0.0000 Raman Activ -- 0.0000 0.0000 23.8631 Depolar (P) -- 0.6670 0.3447 0.2105 Depolar (U) -- 0.8003 0.5127 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.19 -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 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 0.19 -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 -- 1412.0423 1414.4329 1575.2960 Red. masses -- 1.3652 1.9623 1.4002 Frc consts -- 1.6038 2.3130 2.0473 IR Inten -- 0.0001 1.1746 4.9164 Raman Activ -- 26.1147 0.0031 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9883 1677.7686 1679.4540 Red. masses -- 1.2437 1.4328 1.2233 Frc consts -- 1.8900 2.3763 2.0329 IR Inten -- 0.0000 0.1998 11.5065 Raman Activ -- 18.3257 0.0000 0.0000 Depolar (P) -- 0.7500 0.7471 0.7336 Depolar (U) -- 0.8571 0.8553 0.8463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 1 0.08 0.26 0.02 -0.11 -0.35 -0.03 -0.07 -0.32 -0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 0.11 -0.33 0.03 -0.08 0.33 -0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 9 6 0.00 0.00 0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.33 0.03 -0.08 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 -0.35 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7073 1732.1405 3299.2690 Red. masses -- 1.2186 2.5192 1.0605 Frc consts -- 2.0282 4.4533 6.8011 IR Inten -- 0.0000 0.0000 19.0246 Raman Activ -- 18.7490 3.3469 0.0362 Depolar (P) -- 0.7470 0.7500 0.7179 Depolar (U) -- 0.8552 0.8571 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.27 3 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 6 6 0.01 0.06 0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.24 8 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.31 -0.16 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.26 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.25 16 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7655 3304.0431 3306.1220 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7929 6.8402 6.8076 IR Inten -- 0.0142 0.0013 42.0985 Raman Activ -- 48.5417 148.1424 0.0038 Depolar (P) -- 0.7497 0.2714 0.3017 Depolar (U) -- 0.8570 0.4269 0.4635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 3 1 0.11 0.31 0.16 0.10 0.29 0.15 -0.11 -0.31 -0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.34 8 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 -0.05 -0.02 -0.33 11 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 0.11 -0.31 0.16 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.33 0.04 -0.01 0.22 0.06 -0.02 0.33 16 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8394 3319.4387 3372.5626 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0342 7.4696 IR Inten -- 26.6123 0.0002 6.2619 Raman Activ -- 0.0034 320.8248 0.0010 Depolar (P) -- 0.0999 0.1407 0.7497 Depolar (U) -- 0.1816 0.2467 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 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 -0.36 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 -- 3378.1762 3378.5579 3383.0623 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4940 7.4894 7.4998 IR Inten -- 0.0003 0.0003 43.2837 Raman Activ -- 124.0722 94.2252 0.0013 Depolar (P) -- 0.6451 0.7459 0.6135 Depolar (U) -- 0.7843 0.8545 0.7605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.05 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.07 -0.03 0.40 0.05 -0.02 0.31 -0.06 0.03 -0.36 3 1 0.11 0.33 0.16 0.08 0.23 0.11 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.03 0.01 -0.02 0.05 0.01 -0.02 0.04 7 1 0.05 0.02 0.28 -0.07 -0.03 -0.43 -0.06 -0.03 -0.37 8 1 0.08 -0.23 0.11 -0.11 0.32 -0.15 -0.09 0.27 -0.13 9 6 0.01 -0.02 0.03 -0.01 0.02 -0.05 0.01 -0.02 0.04 10 1 -0.05 -0.02 -0.28 0.06 0.03 0.43 -0.06 -0.03 -0.36 11 1 -0.08 0.23 -0.11 0.11 -0.32 0.15 -0.09 0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.01 0.00 0.03 -0.06 0.00 -0.16 14 6 0.01 0.03 0.05 0.01 0.02 0.03 0.01 0.02 0.04 15 1 -0.07 0.03 -0.41 -0.04 0.02 -0.31 -0.06 0.03 -0.36 16 1 -0.11 -0.33 -0.16 -0.08 -0.23 -0.11 -0.09 -0.27 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.15026 447.46009 730.24783 X 0.99990 -0.00061 0.01381 Y 0.00061 1.00000 0.00001 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19357 0.11861 Rotational constants (GHZ): 4.59046 4.03330 2.47141 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.1 (Joules/Mol) 95.77129 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.39 569.56 603.04 607.04 715.06 (Kelvin) 759.55 826.77 1260.58 1261.26 1302.32 1308.65 1466.22 1564.29 1578.56 1593.26 1633.54 1636.11 1675.98 1758.01 1794.46 1822.94 1968.23 2002.17 2031.61 2035.05 2266.50 2310.66 2413.93 2416.36 2418.16 2492.16 4746.91 4747.62 4753.78 4756.77 4772.19 4775.93 4852.36 4860.44 4860.99 4867.47 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.851 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.889 7.782 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815332D-57 -57.088666 -131.451511 Total V=0 0.129447D+14 13.112093 30.191709 Vib (Bot) 0.217420D-69 -69.662701 -160.404297 Vib (Bot) 1 0.948336D+00 -0.023038 -0.053046 Vib (Bot) 2 0.451606D+00 -0.345240 -0.794944 Vib (Bot) 3 0.419210D+00 -0.377568 -0.869383 Vib (Bot) 4 0.415563D+00 -0.381363 -0.878121 Vib (Bot) 5 0.331576D+00 -0.479417 -1.103897 Vib (Bot) 6 0.303534D+00 -0.517793 -1.192262 Vib (Bot) 7 0.266605D+00 -0.574132 -1.321988 Vib (V=0) 0.345189D+01 0.538057 1.238923 Vib (V=0) 1 0.157207D+01 0.196473 0.452396 Vib (V=0) 2 0.117376D+01 0.069578 0.160210 Vib (V=0) 3 0.115249D+01 0.061635 0.141921 Vib (V=0) 4 0.115015D+01 0.060754 0.139891 Vib (V=0) 5 0.109995D+01 0.041374 0.095267 Vib (V=0) 6 0.108492D+01 0.035398 0.081507 Vib (V=0) 7 0.106664D+01 0.028017 0.064511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128303D+06 5.108238 11.762153 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033774 -0.000026927 -0.000031346 2 1 -0.000001493 0.000004072 -0.000017783 3 1 0.000007043 0.000011021 0.000023253 4 6 -0.000104718 0.000091050 0.000019256 5 1 -0.000007975 0.000003991 0.000001539 6 6 0.000030477 -0.000043658 -0.000025649 7 1 0.000003767 -0.000013691 -0.000015628 8 1 0.000014993 0.000002837 -0.000010406 9 6 -0.000015636 0.000020439 0.000019099 10 1 0.000006287 0.000013925 0.000012078 11 1 -0.000004923 0.000000545 0.000002630 12 6 0.000050199 -0.000078793 -0.000007695 13 1 0.000005479 -0.000004890 -0.000002951 14 6 -0.000018454 0.000037729 0.000034503 15 1 0.000011791 -0.000003671 0.000022409 16 1 -0.000010611 -0.000013978 -0.000023309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104718 RMS 0.000029802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047862 RMS 0.000006785 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 --- -0.02905 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00773 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01622 0.01636 0.01644 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02328 0.02520 Eigenvalues --- 0.02942 0.03317 0.03756 0.04684 0.06442 Eigenvalues --- 0.06520 0.06735 0.08433 0.20357 0.23354 Eigenvalues --- 0.24015 0.25627 0.26216 0.26932 0.27654 Eigenvalues --- 0.28064 0.29717 0.31593 0.32485 0.32820 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R4 R21 R6 R26 R10 1 -0.30834 0.30834 -0.20184 0.20184 -0.20125 R23 R25 R5 R22 R8 1 0.20120 0.12496 -0.12494 0.12244 -0.12240 Angle between quadratic step and forces= 65.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013960 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 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R3 2.62533 -0.00002 0.00000 0.00000 0.00000 2.62534 R4 3.81873 -0.00001 0.00000 -0.00067 -0.00067 3.81806 R5 4.52126 0.00000 0.00000 -0.00056 -0.00056 4.52070 R6 4.64383 0.00000 0.00000 -0.00052 -0.00052 4.64331 R7 5.05872 0.00001 0.00000 -0.00038 -0.00038 5.05834 R8 4.52136 -0.00001 0.00000 -0.00066 -0.00066 4.52070 R9 5.24837 0.00000 0.00000 -0.00084 -0.00084 5.24753 R10 4.64340 0.00000 0.00000 -0.00009 -0.00009 4.64331 R11 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R12 2.62513 0.00005 0.00000 0.00020 0.00020 2.62534 R13 5.05882 -0.00001 0.00000 -0.00047 -0.00047 5.05834 R14 5.24846 -0.00001 0.00000 -0.00093 -0.00093 5.24753 R15 5.44043 0.00002 0.00000 0.00011 0.00011 5.44054 R16 5.05844 0.00002 0.00000 -0.00010 -0.00010 5.05834 R17 5.24787 0.00001 0.00000 -0.00034 -0.00034 5.24753 R18 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R19 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R20 5.05859 0.00000 0.00000 -0.00025 -0.00025 5.05834 R21 3.81861 -0.00001 0.00000 -0.00055 -0.00055 3.81806 R22 4.52150 -0.00001 0.00000 -0.00080 -0.00080 4.52070 R23 4.64326 0.00000 0.00000 0.00005 0.00005 4.64331 R24 5.24793 0.00000 0.00000 -0.00040 -0.00040 5.24753 R25 4.52130 -0.00001 0.00000 -0.00060 -0.00060 4.52070 R26 4.64390 0.00000 0.00000 -0.00059 -0.00059 4.64331 R27 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R28 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R29 2.62520 0.00002 0.00000 0.00014 0.00014 2.62534 R30 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.62532 -0.00001 0.00000 0.00002 0.00002 2.62534 R32 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R33 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A2 2.07473 0.00001 0.00000 0.00001 0.00001 2.07474 A3 2.14084 0.00000 0.00000 0.00007 0.00007 2.14092 A4 1.43556 0.00000 0.00000 0.00013 0.00013 1.43568 A5 2.07725 -0.00001 0.00000 -0.00017 -0.00017 2.07707 A6 1.49256 0.00000 0.00000 0.00042 0.00042 1.49297 A7 1.51972 0.00000 0.00000 0.00008 0.00008 1.51981 A8 2.28725 0.00001 0.00000 0.00038 0.00038 2.28763 A9 2.22216 0.00001 0.00000 0.00011 0.00011 2.22228 A10 0.76067 0.00000 0.00000 0.00010 0.00010 0.76077 A11 0.85921 0.00001 0.00000 0.00009 0.00009 0.85930 A12 0.85156 0.00000 0.00000 0.00013 0.00013 0.85169 A13 2.06274 0.00000 0.00000 0.00009 0.00009 2.06283 A14 2.10343 -0.00001 0.00000 -0.00029 -0.00029 2.10314 A15 1.67962 -0.00001 0.00000 -0.00019 -0.00019 1.67943 A16 1.86647 0.00000 0.00000 -0.00006 -0.00006 1.86640 A17 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A18 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A19 1.51522 0.00000 0.00000 -0.00002 -0.00002 1.51520 A20 2.13750 0.00000 0.00000 0.00017 0.00017 2.13767 A21 1.90939 0.00001 0.00000 0.00023 0.00023 1.90962 A22 1.51499 0.00001 0.00000 0.00021 0.00021 1.51520 A23 1.67955 -0.00001 0.00000 -0.00011 -0.00011 1.67943 A24 1.86656 0.00000 0.00000 -0.00016 -0.00016 1.86640 A25 0.93487 0.00000 0.00000 0.00002 0.00002 0.93489 A26 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A27 0.77035 0.00001 0.00000 0.00006 0.00006 0.77041 A28 1.03761 0.00000 0.00000 0.00000 0.00000 1.03761 A29 0.95651 0.00000 0.00000 0.00001 0.00001 0.95651 A30 0.77036 0.00000 0.00000 0.00004 0.00004 0.77041 A31 2.07477 0.00001 0.00000 -0.00002 -0.00002 2.07474 A32 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A33 2.22218 0.00000 0.00000 0.00009 0.00009 2.22228 A34 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A35 2.14091 0.00000 0.00000 0.00001 0.00001 2.14092 A36 1.43576 0.00000 0.00000 -0.00008 -0.00008 1.43568 A37 2.28768 0.00000 0.00000 -0.00005 -0.00005 2.28763 A38 1.49310 0.00000 0.00000 -0.00012 -0.00012 1.49297 A39 1.51986 0.00000 0.00000 -0.00005 -0.00005 1.51981 A40 0.85918 0.00000 0.00000 0.00012 0.00012 0.85930 A41 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A42 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A43 0.76072 0.00000 0.00000 0.00006 0.00006 0.76077 A44 0.85920 0.00000 0.00000 0.00010 0.00010 0.85930 A45 2.14080 0.00000 0.00000 0.00012 0.00012 2.14092 A46 1.49278 0.00000 0.00000 0.00019 0.00019 1.49297 A47 0.85167 -0.00001 0.00000 0.00002 0.00002 0.85169 A48 1.43549 0.00000 0.00000 0.00019 0.00019 1.43568 A49 1.51993 0.00000 0.00000 -0.00012 -0.00012 1.51981 A50 2.22223 0.00000 0.00000 0.00005 0.00005 2.22228 A51 2.28752 0.00000 0.00000 0.00011 0.00011 2.28763 A52 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A53 2.07486 0.00000 0.00000 -0.00011 -0.00011 2.07474 A54 2.07702 -0.00001 0.00000 0.00005 0.00005 2.07707 A55 0.93487 0.00000 0.00000 0.00002 0.00002 0.93489 A56 1.03760 0.00001 0.00000 0.00001 0.00001 1.03761 A57 1.90949 0.00001 0.00000 0.00013 0.00013 1.90962 A58 1.67951 -0.00001 0.00000 -0.00007 -0.00007 1.67943 A59 0.77036 0.00000 0.00000 0.00005 0.00005 0.77041 A60 1.03758 0.00000 0.00000 0.00002 0.00002 1.03761 A61 0.95654 0.00000 0.00000 -0.00003 -0.00003 0.95651 A62 1.51511 0.00001 0.00000 0.00009 0.00009 1.51520 A63 1.86650 0.00000 0.00000 -0.00009 -0.00009 1.86640 A64 0.77036 0.00001 0.00000 0.00005 0.00005 0.77041 A65 2.13743 0.00001 0.00000 0.00024 0.00024 2.13767 A66 1.67962 0.00000 0.00000 -0.00019 -0.00019 1.67943 A67 1.90939 0.00000 0.00000 0.00023 0.00023 1.90962 A68 1.86653 0.00000 0.00000 -0.00013 -0.00013 1.86640 A69 1.51500 0.00000 0.00000 0.00020 0.00020 1.51520 A70 2.06267 0.00001 0.00000 0.00016 0.00016 2.06283 A71 2.10338 -0.00001 0.00000 -0.00024 -0.00024 2.10314 A72 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A73 0.85921 0.00001 0.00000 0.00009 0.00009 0.85930 A74 0.85157 0.00001 0.00000 0.00012 0.00012 0.85169 A75 2.28727 0.00001 0.00000 0.00036 0.00036 2.28763 A76 0.76067 0.00001 0.00000 0.00011 0.00011 0.76077 A77 2.14102 0.00000 0.00000 -0.00010 -0.00010 2.14092 A78 1.49275 0.00000 0.00000 0.00023 0.00023 1.49297 A79 2.22209 0.00001 0.00000 0.00018 0.00018 2.22228 A80 1.43589 -0.00001 0.00000 -0.00021 -0.00021 1.43568 A81 1.51955 0.00000 0.00000 0.00026 0.00026 1.51981 A82 2.07462 0.00001 0.00000 0.00013 0.00013 2.07474 A83 2.07732 -0.00001 0.00000 -0.00024 -0.00024 2.07707 A84 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -2.87096 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D2 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D3 1.38846 0.00000 0.00000 -0.00027 -0.00027 1.38819 D4 1.74420 -0.00001 0.00000 -0.00032 -0.00032 1.74388 D5 -0.31515 0.00000 0.00000 -0.00041 -0.00041 -0.31556 D6 -3.10229 0.00000 0.00000 -0.00039 -0.00039 -3.10268 D7 -2.33892 -0.00001 0.00000 -0.00060 -0.00060 -2.33952 D8 -1.98318 -0.00001 0.00000 -0.00066 -0.00066 -1.98384 D9 1.61266 -0.00001 0.00000 -0.00036 -0.00036 1.61230 D10 -1.17448 -0.00001 0.00000 -0.00034 -0.00034 -1.17482 D11 -0.41111 -0.00001 0.00000 -0.00055 -0.00055 -0.41166 D12 -0.05537 -0.00001 0.00000 -0.00061 -0.00061 -0.05597 D13 2.54973 0.00000 0.00000 0.00017 0.00017 2.54989 D14 3.00858 0.00000 0.00000 0.00021 0.00021 3.00879 D15 -1.98403 0.00000 0.00000 0.00037 0.00037 -1.98366 D16 2.15529 -0.00001 0.00000 0.00027 0.00027 2.15555 D17 2.07135 0.00000 0.00000 -0.00038 -0.00038 2.07097 D18 2.53020 0.00000 0.00000 -0.00034 -0.00034 2.52986 D19 -2.46241 0.00000 0.00000 -0.00018 -0.00018 -2.46258 D20 1.67691 0.00000 0.00000 -0.00028 -0.00028 1.67663 D21 3.09965 0.00000 0.00000 -0.00034 -0.00034 3.09930 D22 -2.72468 0.00000 0.00000 -0.00030 -0.00030 -2.72499 D23 -1.43411 0.00000 0.00000 -0.00014 -0.00014 -1.43425 D24 2.70521 -0.00001 0.00000 -0.00024 -0.00024 2.70496 D25 2.02901 0.00000 0.00000 0.00039 0.00039 2.02941 D26 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D27 3.10279 0.00000 0.00000 -0.00011 -0.00011 3.10268 D28 1.17499 0.00000 0.00000 -0.00018 -0.00018 1.17482 D29 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 D30 0.31563 0.00000 0.00000 -0.00007 -0.00007 0.31556 D31 -1.61216 0.00000 0.00000 -0.00014 -0.00014 -1.61230 D32 -1.38816 0.00000 0.00000 -0.00003 -0.00003 -1.38819 D33 2.33955 0.00000 0.00000 -0.00003 -0.00003 2.33952 D34 0.41175 0.00000 0.00000 -0.00010 -0.00010 0.41166 D35 -1.74376 0.00000 0.00000 -0.00012 -0.00012 -1.74388 D36 1.98396 0.00000 0.00000 -0.00012 -0.00012 1.98384 D37 0.05616 0.00000 0.00000 -0.00019 -0.00019 0.05597 D38 -2.46247 0.00000 0.00000 -0.00011 -0.00011 -2.46258 D39 -1.43416 0.00000 0.00000 -0.00009 -0.00009 -1.43425 D40 -1.98425 0.00000 0.00000 0.00059 0.00059 -1.98366 D41 1.67690 -0.00001 0.00000 -0.00027 -0.00027 1.67663 D42 2.70521 0.00000 0.00000 -0.00025 -0.00025 2.70496 D43 2.15512 0.00000 0.00000 0.00044 0.00044 2.15555 D44 2.07135 -0.00001 0.00000 -0.00038 -0.00038 2.07097 D45 3.09966 0.00000 0.00000 -0.00036 -0.00036 3.09930 D46 2.54957 0.00000 0.00000 0.00032 0.00032 2.54989 D47 2.53025 -0.00001 0.00000 -0.00038 -0.00038 2.52986 D48 -2.72462 0.00000 0.00000 -0.00037 -0.00037 -2.72499 D49 3.00847 0.00000 0.00000 0.00032 0.00032 3.00879 D50 0.90326 -0.00001 0.00000 -0.00045 -0.00045 0.90281 D51 -2.41964 0.00000 0.00000 -0.00001 -0.00001 -2.41965 D52 2.41952 0.00000 0.00000 0.00012 0.00012 2.41965 D53 3.14139 0.00000 0.00000 0.00021 0.00021 -3.14159 D54 -1.69737 0.00000 0.00000 -0.00034 -0.00034 -1.69770 D55 -3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14159 D56 -2.41953 0.00000 0.00000 -0.00012 -0.00012 -2.41965 D57 -3.14134 0.00000 0.00000 -0.00025 -0.00025 3.14159 D58 1.69782 0.00000 0.00000 -0.00012 -0.00012 1.69770 D59 2.41968 0.00000 0.00000 -0.00004 -0.00004 2.41965 D60 -1.67681 0.00001 0.00000 0.00018 0.00018 -1.67663 D61 -2.70510 0.00001 0.00000 0.00013 0.00013 -2.70496 D62 -2.15582 0.00001 0.00000 0.00026 0.00026 -2.15555 D63 2.46249 0.00000 0.00000 0.00009 0.00009 2.46258 D64 1.43421 0.00000 0.00000 0.00004 0.00004 1.43425 D65 1.98349 0.00001 0.00000 0.00017 0.00017 1.98366 D66 -2.07095 0.00000 0.00000 -0.00002 -0.00002 -2.07097 D67 -3.09924 0.00000 0.00000 -0.00006 -0.00006 -3.09930 D68 -2.54996 0.00000 0.00000 0.00006 0.00006 -2.54989 D69 -2.52976 0.00000 0.00000 -0.00010 -0.00010 -2.52987 D70 2.72514 0.00000 0.00000 -0.00015 -0.00015 2.72499 D71 -3.00877 0.00000 0.00000 -0.00002 -0.00002 -3.00879 D72 -2.54969 0.00000 0.00000 -0.00020 -0.00020 -2.54989 D73 -3.00853 0.00000 0.00000 -0.00026 -0.00026 -3.00879 D74 -2.15551 0.00000 0.00000 -0.00004 -0.00004 -2.15555 D75 1.98388 0.00000 0.00000 -0.00022 -0.00022 1.98366 D76 -2.07091 0.00001 0.00000 -0.00006 -0.00006 -2.07097 D77 -2.52975 0.00001 0.00000 -0.00012 -0.00012 -2.52987 D78 -1.67673 0.00001 0.00000 0.00009 0.00009 -1.67663 D79 2.46266 0.00000 0.00000 -0.00008 -0.00008 2.46258 D80 -3.09921 0.00000 0.00000 -0.00009 -0.00009 -3.09930 D81 2.72513 0.00000 0.00000 -0.00015 -0.00015 2.72499 D82 -2.70503 0.00000 0.00000 0.00007 0.00007 -2.70496 D83 1.43435 0.00000 0.00000 -0.00011 -0.00011 1.43425 D84 2.02944 0.00000 0.00000 -0.00003 -0.00003 2.02941 D85 0.90288 -0.00001 0.00000 -0.00007 -0.00007 0.90281 D86 -0.41122 0.00000 0.00000 -0.00044 -0.00044 -0.41166 D87 -0.05553 0.00000 0.00000 -0.00044 -0.00044 -0.05597 D88 1.61252 0.00000 0.00000 -0.00022 -0.00022 1.61230 D89 -1.17457 0.00000 0.00000 -0.00025 -0.00025 -1.17482 D90 1.38841 0.00000 0.00000 -0.00022 -0.00022 1.38819 D91 1.74411 0.00000 0.00000 -0.00023 -0.00023 1.74388 D92 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D93 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D94 -2.33918 0.00000 0.00000 -0.00035 -0.00035 -2.33952 D95 -1.98348 0.00000 0.00000 -0.00036 -0.00036 -1.98384 D96 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 D97 -3.10252 0.00000 0.00000 -0.00016 -0.00016 -3.10268 D98 0.41166 0.00001 0.00000 0.00000 0.00000 0.41166 D99 -1.38824 0.00001 0.00000 0.00004 0.00004 -1.38819 D100 2.33922 0.00001 0.00000 0.00031 0.00031 2.33952 D101 0.05604 0.00001 0.00000 -0.00007 -0.00007 0.05597 D102 -1.74386 0.00001 0.00000 -0.00002 -0.00002 -1.74388 D103 1.98359 0.00001 0.00000 0.00024 0.00024 1.98384 D104 1.17492 0.00001 0.00000 -0.00010 -0.00010 1.17482 D105 -0.62498 0.00000 0.00000 -0.00005 -0.00005 -0.62503 D106 3.10247 0.00001 0.00000 0.00021 0.00021 3.10268 D107 -1.61216 0.00001 0.00000 -0.00015 -0.00015 -1.61230 D108 2.87113 0.00000 0.00000 -0.00010 -0.00010 2.87103 D109 0.31540 0.00001 0.00000 0.00017 0.00017 0.31556 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-7.988573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0208 -DE/DX = 0.0 ! ! R5 R(1,10) 2.3925 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4574 -DE/DX = 0.0 ! ! R7 R(1,12) 2.677 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3926 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7773 -DE/DX = 0.0 ! ! R10 R(3,9) 2.4572 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.7774 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7771 -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(6,12) 2.6769 -DE/DX = 0.0 ! ! R21 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R22 R(6,15) 2.3927 -DE/DX = 0.0 ! ! R23 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7771 -DE/DX = 0.0 ! ! R25 R(7,14) 2.3926 -DE/DX = 0.0 ! ! R26 R(8,14) 2.4574 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R30 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R31 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R32 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R33 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8199 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8733 -DE/DX = 0.0 ! ! A3 A(2,1,10) 122.6612 -DE/DX = 0.0 ! ! A4 A(2,1,11) 82.2514 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.0175 -DE/DX = 0.0 ! ! A6 A(3,1,10) 85.5171 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.0738 -DE/DX = 0.0 ! ! A8 A(3,1,12) 131.0498 -DE/DX = 0.0 ! ! A9 A(4,1,11) 127.3206 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5833 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2292 -DE/DX = 0.0 ! ! A12 A(11,1,12) 48.7908 -DE/DX = 0.0 ! ! A13 A(1,4,5) 118.1861 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.5176 -DE/DX = 0.0 ! ! A15 A(1,4,14) 96.2351 -DE/DX = 0.0 ! ! A16 A(1,4,15) 106.9406 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1813 -DE/DX = 0.0 ! ! A18 A(5,4,9) 109.411 -DE/DX = 0.0 ! ! A19 A(5,4,10) 86.8158 -DE/DX = 0.0 ! ! A20 A(5,4,12) 122.4695 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.4001 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.8026 -DE/DX = 0.0 ! ! A23 A(6,4,9) 96.2309 -DE/DX = 0.0 ! ! A24 A(6,4,10) 106.9459 -DE/DX = 0.0 ! ! A25 A(9,4,14) 53.5643 -DE/DX = 0.0 ! ! A26 A(9,4,15) 59.4472 -DE/DX = 0.0 ! ! A27 A(10,4,12) 44.1379 -DE/DX = 0.0 ! ! A28 A(10,4,14) 59.4506 -DE/DX = 0.0 ! ! A29 A(10,4,15) 54.8038 -DE/DX = 0.0 ! ! A30 A(12,4,15) 44.1386 -DE/DX = 0.0 ! ! A31 A(4,6,7) 118.8755 -DE/DX = 0.0 ! ! A32 A(4,6,8) 119.004 -DE/DX = 0.0 ! ! A33 A(4,6,16) 127.3218 -DE/DX = 0.0 ! ! A34 A(7,6,8) 113.8206 -DE/DX = 0.0 ! ! A35 A(7,6,15) 122.6648 -DE/DX = 0.0 ! ! A36 A(7,6,16) 82.2632 -DE/DX = 0.0 ! ! A37 A(8,6,12) 131.0744 -DE/DX = 0.0 ! ! A38 A(8,6,15) 85.5481 -DE/DX = 0.0 ! ! A39 A(8,6,16) 87.0815 -DE/DX = 0.0 ! ! A40 A(12,6,15) 49.2274 -DE/DX = 0.0 ! ! A41 A(12,6,16) 48.7997 -DE/DX = 0.0 ! ! A42 A(15,6,16) 43.5861 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5858 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2283 -DE/DX = 0.0 ! ! A45 A(2,9,10) 122.6587 -DE/DX = 0.0 ! ! A46 A(2,9,11) 85.5302 -DE/DX = 0.0 ! ! A47 A(3,9,4) 48.7968 -DE/DX = 0.0 ! ! A48 A(3,9,10) 82.2477 -DE/DX = 0.0 ! ! A49 A(3,9,11) 87.0854 -DE/DX = 0.0 ! ! A50 A(3,9,12) 127.3243 -DE/DX = 0.0 ! ! A51 A(4,9,11) 131.0653 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.819 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8806 -DE/DX = 0.0 ! ! A54 A(11,9,12) 119.0047 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5642 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4502 -DE/DX = 0.0 ! ! A57 A(1,12,13) 109.4057 -DE/DX = 0.0 ! ! A58 A(1,12,14) 96.2287 -DE/DX = 0.0 ! ! A59 A(2,12,4) 44.1384 -DE/DX = 0.0 ! ! A60 A(2,12,6) 59.4492 -DE/DX = 0.0 ! ! A61 A(2,12,7) 54.8055 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.8097 -DE/DX = 0.0 ! ! A63 A(2,12,14) 106.9425 -DE/DX = 0.0 ! ! A64 A(4,12,7) 44.1381 -DE/DX = 0.0 ! ! A65 A(4,12,13) 122.4658 -DE/DX = 0.0 ! ! A66 A(6,12,9) 96.2352 -DE/DX = 0.0 ! ! A67 A(6,12,13) 109.4001 -DE/DX = 0.0 ! ! A68 A(7,12,9) 106.9444 -DE/DX = 0.0 ! ! A69 A(7,12,13) 86.8032 -DE/DX = 0.0 ! ! A70 A(9,12,13) 118.182 -DE/DX = 0.0 ! ! A71 A(9,12,14) 120.515 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.1866 -DE/DX = 0.0 ! ! A73 A(4,14,7) 49.2289 -DE/DX = 0.0 ! ! A74 A(4,14,8) 48.7912 -DE/DX = 0.0 ! ! A75 A(4,14,16) 131.0511 -DE/DX = 0.0 ! ! A76 A(7,14,8) 43.5829 -DE/DX = 0.0 ! ! A77 A(7,14,15) 122.6714 -DE/DX = 0.0 ! ! A78 A(7,14,16) 85.5281 -DE/DX = 0.0 ! ! A79 A(8,14,12) 127.3166 -DE/DX = 0.0 ! ! A80 A(8,14,15) 82.2705 -DE/DX = 0.0 ! ! A81 A(8,14,16) 87.0638 -DE/DX = 0.0 ! ! A82 A(12,14,15) 118.8667 -DE/DX = 0.0 ! ! A83 A(12,14,16) 119.0214 -DE/DX = 0.0 ! ! A84 A(15,14,16) 113.8203 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4938 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8148 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 79.5527 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) 99.9353 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -18.057 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -177.7483 -DE/DX = 0.0 ! ! D7 D(3,1,4,14) -134.0105 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) -113.6279 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 92.3987 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -67.2926 -DE/DX = 0.0 ! ! D11 D(11,1,4,14) -23.5548 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) -3.1722 -DE/DX = 0.0 ! ! D13 D(3,1,12,6) 146.0885 -DE/DX = 0.0 ! ! D14 D(3,1,12,7) 172.3789 -DE/DX = 0.0 ! ! D15 D(3,1,12,13) -113.6766 -DE/DX = 0.0 ! ! D16 D(3,1,12,14) 123.4887 -DE/DX = 0.0 ! ! D17 D(10,1,12,6) 118.6796 -DE/DX = 0.0 ! ! D18 D(10,1,12,7) 144.97 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) -141.0855 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) 96.0799 -DE/DX = 0.0 ! ! D21 D(11,1,12,6) 177.5967 -DE/DX = 0.0 ! ! D22 D(11,1,12,7) -156.1129 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) -82.1684 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) 154.9969 -DE/DX = 0.0 ! ! D25 D(1,2,9,12) 116.254 -DE/DX = 0.0 ! ! D26 D(1,4,6,7) -35.8056 -DE/DX = 0.0 ! ! D27 D(1,4,6,8) 177.7768 -DE/DX = 0.0 ! ! D28 D(1,4,6,16) 67.3221 -DE/DX = 0.0 ! ! D29 D(5,4,6,7) 164.5022 -DE/DX = 0.0 ! ! D30 D(5,4,6,8) 18.0845 -DE/DX = 0.0 ! ! D31 D(5,4,6,16) -92.3702 -DE/DX = 0.0 ! ! D32 D(9,4,6,7) -79.5359 -DE/DX = 0.0 ! ! D33 D(9,4,6,8) 134.0465 -DE/DX = 0.0 ! ! D34 D(9,4,6,16) 23.5918 -DE/DX = 0.0 ! ! D35 D(10,4,6,7) -99.9098 -DE/DX = 0.0 ! ! D36 D(10,4,6,8) 113.6725 -DE/DX = 0.0 ! ! D37 D(10,4,6,16) 3.2178 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) -141.0892 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) -82.1711 -DE/DX = 0.0 ! ! D40 D(5,4,9,11) -113.6891 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) 96.0791 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) 154.9973 -DE/DX = 0.0 ! ! D43 D(6,4,9,11) 123.4792 -DE/DX = 0.0 ! ! D44 D(14,4,9,2) 118.6796 -DE/DX = 0.0 ! ! D45 D(14,4,9,3) 177.5977 -DE/DX = 0.0 ! ! D46 D(14,4,9,11) 146.0796 -DE/DX = 0.0 ! ! D47 D(15,4,9,2) 144.9725 -DE/DX = 0.0 ! ! D48 D(15,4,9,3) -156.1094 -DE/DX = 0.0 ! ! D49 D(15,4,9,11) 172.3726 -DE/DX = 0.0 ! ! D50 D(9,4,10,1) 51.7531 -DE/DX = 0.0 ! ! D51 D(5,4,12,2) -138.635 -DE/DX = 0.0 ! ! D52 D(5,4,12,7) 138.6286 -DE/DX = 0.0 ! ! D53 D(5,4,12,13) -180.0118 -DE/DX = 0.0 ! ! D54 D(10,4,12,2) -97.252 -DE/DX = 0.0 ! ! D55 D(10,4,12,7) 180.0116 -DE/DX = 0.0 ! ! D56 D(10,4,12,13) -138.6288 -DE/DX = 0.0 ! ! D57 D(15,4,12,2) 180.0145 -DE/DX = 0.0 ! ! D58 D(15,4,12,7) 97.2781 -DE/DX = 0.0 ! ! D59 D(15,4,12,13) 138.6377 -DE/DX = 0.0 ! ! D60 D(1,4,14,7) -96.0743 -DE/DX = 0.0 ! ! D61 D(1,4,14,8) -154.9908 -DE/DX = 0.0 ! ! D62 D(1,4,14,16) -123.5193 -DE/DX = 0.0 ! ! D63 D(5,4,14,7) 141.0905 -DE/DX = 0.0 ! ! D64 D(5,4,14,8) 82.1741 -DE/DX = 0.0 ! ! D65 D(5,4,14,16) 113.6456 -DE/DX = 0.0 ! ! D66 D(9,4,14,7) -118.6569 -DE/DX = 0.0 ! ! D67 D(9,4,14,8) -177.5734 -DE/DX = 0.0 ! ! D68 D(9,4,14,16) -146.1019 -DE/DX = 0.0 ! ! D69 D(10,4,14,7) -144.9446 -DE/DX = 0.0 ! ! D70 D(10,4,14,8) 156.1389 -DE/DX = 0.0 ! ! D71 D(10,4,14,16) -172.3895 -DE/DX = 0.0 ! ! D72 D(8,6,12,1) -146.0866 -DE/DX = 0.0 ! ! D73 D(8,6,12,2) -172.3761 -DE/DX = 0.0 ! ! D74 D(8,6,12,9) -123.5017 -DE/DX = 0.0 ! ! D75 D(8,6,12,13) 113.6677 -DE/DX = 0.0 ! ! D76 D(15,6,12,1) -118.6543 -DE/DX = 0.0 ! ! D77 D(15,6,12,2) -144.9438 -DE/DX = 0.0 ! ! D78 D(15,6,12,9) -96.0693 -DE/DX = 0.0 ! ! D79 D(15,6,12,13) 141.1 -DE/DX = 0.0 ! ! D80 D(16,6,12,1) -177.5719 -DE/DX = 0.0 ! ! D81 D(16,6,12,2) 156.1386 -DE/DX = 0.0 ! ! D82 D(16,6,12,9) -154.9869 -DE/DX = 0.0 ! ! D83 D(16,6,12,13) 82.1824 -DE/DX = 0.0 ! ! D84 D(14,6,15,4) 116.2783 -DE/DX = 0.0 ! ! D85 D(6,7,12,14) 51.7313 -DE/DX = 0.0 ! ! D86 D(3,9,12,6) -23.5612 -DE/DX = 0.0 ! ! D87 D(3,9,12,7) -3.1816 -DE/DX = 0.0 ! ! D88 D(3,9,12,13) 92.3908 -DE/DX = 0.0 ! ! D89 D(3,9,12,14) -67.2976 -DE/DX = 0.0 ! ! D90 D(10,9,12,6) 79.5503 -DE/DX = 0.0 ! ! D91 D(10,9,12,7) 99.9299 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -164.4977 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) 35.8138 -DE/DX = 0.0 ! ! D94 D(11,9,12,6) -134.0249 -DE/DX = 0.0 ! ! D95 D(11,9,12,7) -113.6453 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) -18.0729 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -177.7613 -DE/DX = 0.0 ! ! D98 D(1,12,14,8) 23.5864 -DE/DX = 0.0 ! ! D99 D(1,12,14,15) -79.54 -DE/DX = 0.0 ! ! D100 D(1,12,14,16) 134.0272 -DE/DX = 0.0 ! ! D101 D(2,12,14,8) 3.2108 -DE/DX = 0.0 ! ! D102 D(2,12,14,15) -99.9156 -DE/DX = 0.0 ! ! D103 D(2,12,14,16) 113.6516 -DE/DX = 0.0 ! ! D104 D(9,12,14,8) 67.3177 -DE/DX = 0.0 ! ! D105 D(9,12,14,15) -35.8087 -DE/DX = 0.0 ! ! D106 D(9,12,14,16) 177.7585 -DE/DX = 0.0 ! ! D107 D(13,12,14,8) -92.3698 -DE/DX = 0.0 ! ! D108 D(13,12,14,15) 164.5038 -DE/DX = 0.0 ! ! D109 D(13,12,14,16) 18.071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RHF|3-21G|C6H10|PM1510|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.7266833882,-2.0609523477,0.0587358045|H,0.6579519088,-3. 119399955,0.2289790119|H,-0.1826447162,-1.5266188259,0.2716656732|C,1. 9452293095,-1.4261623029,0.2642776152|H,1.9525956296,-0.3530915034,0.3 412751777|C,3.1369036665,-2.0699525938,-0.0442878366|H,3.2119665897,-3 .1289419272,0.1196478429|H,4.0649612956,-1.5424777893,0.0906043959|C,0 .6401447377,-2.1497212898,-1.9582450287|H,0.5647896505,-1.0907699795,- 2.1222794921|H,-0.2878337303,-2.677419533,-2.0929083703|C,1.8319501754 ,-2.7933487627,-2.2667976062|H,1.8247739219,-3.8664231024,-2.343732141 1|C,3.0503597027,-2.1583284048,-2.0612197|H,3.118749025,-1.0998460696, 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