Entering Link 1 = C:\G09W\l1.exe PID= 4480. 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 12-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\DIELS_ALDER_TS_OPT2_2.chk ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) hf/3-21g geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=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 0.42714 1.41251 0.49412 C 0.42901 -1.41254 0.49378 C -1.52989 0.68739 -0.23045 H -2.03806 1.2204 0.551 H -1.4246 1.22214 -1.15218 C -1.53 -0.68855 -0.23011 H -2.03738 -1.22134 0.55197 H -1.4239 -1.22379 -1.15143 H 0.12442 -1.0443 1.452 H 0.12307 1.04347 1.45223 C 1.29413 -0.69647 -0.29065 H 1.82985 -1.20508 -1.07093 C 1.29356 0.69787 -0.29056 H 1.82858 1.20716 -1.07085 H 0.35576 2.47846 0.38126 H 0.35855 -2.47847 0.38009 The following ModRedundant input section has been read: B 2 6 D B 1 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2092 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4733 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.485 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.3701 calculate D2E/DX2 analytically ! ! R6 R(1,15) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.2104 calculate D2E/DX2 analytically ! ! R8 R(2,7) 2.4745 calculate D2E/DX2 analytically ! ! R9 R(2,8) 2.4851 calculate D2E/DX2 analytically ! ! R10 R(2,9) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(2,11) 1.3699 calculate D2E/DX2 analytically ! ! R12 R(2,16) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(3,5) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(3,6) 1.3759 calculate D2E/DX2 analytically ! ! R16 R(3,10) 2.3855 calculate D2E/DX2 analytically ! ! R17 R(3,13) 2.8241 calculate D2E/DX2 analytically ! ! R18 R(3,15) 2.6717 calculate D2E/DX2 analytically ! ! R19 R(6,7) 1.0738 calculate D2E/DX2 analytically ! ! R20 R(6,8) 1.0708 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.386 calculate D2E/DX2 analytically ! ! R22 R(6,11) 2.8248 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.6726 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.0745 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.3943 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.0745 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 42.8265 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 70.7085 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 127.0828 calculate D2E/DX2 analytically ! ! A4 A(4,1,15) 90.7598 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 110.7792 calculate D2E/DX2 analytically ! ! A6 A(5,1,13) 92.9719 calculate D2E/DX2 analytically ! ! A7 A(5,1,15) 87.5296 calculate D2E/DX2 analytically ! ! A8 A(10,1,13) 120.8146 calculate D2E/DX2 analytically ! ! A9 A(10,1,15) 114.6519 calculate D2E/DX2 analytically ! ! A10 A(13,1,15) 119.9604 calculate D2E/DX2 analytically ! ! A11 A(7,2,8) 42.8212 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 70.6621 calculate D2E/DX2 analytically ! ! A13 A(7,2,11) 127.053 calculate D2E/DX2 analytically ! ! A14 A(7,2,16) 90.7895 calculate D2E/DX2 analytically ! ! A15 A(8,2,9) 110.7465 calculate D2E/DX2 analytically ! ! A16 A(8,2,11) 92.9852 calculate D2E/DX2 analytically ! ! A17 A(8,2,16) 87.5008 calculate D2E/DX2 analytically ! ! A18 A(9,2,11) 120.8184 calculate D2E/DX2 analytically ! ! A19 A(9,2,16) 114.6624 calculate D2E/DX2 analytically ! ! A20 A(11,2,16) 119.9659 calculate D2E/DX2 analytically ! ! A21 A(1,3,6) 109.1599 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 115.1563 calculate D2E/DX2 analytically ! ! A23 A(4,3,6) 119.7467 calculate D2E/DX2 analytically ! ! A24 A(4,3,10) 74.9587 calculate D2E/DX2 analytically ! ! A25 A(4,3,13) 119.13 calculate D2E/DX2 analytically ! ! A26 A(4,3,15) 80.4807 calculate D2E/DX2 analytically ! ! A27 A(5,3,6) 119.9741 calculate D2E/DX2 analytically ! ! A28 A(5,3,10) 117.6779 calculate D2E/DX2 analytically ! ! A29 A(5,3,13) 83.1953 calculate D2E/DX2 analytically ! ! A30 A(5,3,15) 78.0471 calculate D2E/DX2 analytically ! ! A31 A(6,3,10) 98.5775 calculate D2E/DX2 analytically ! ! A32 A(6,3,13) 90.2173 calculate D2E/DX2 analytically ! ! A33 A(6,3,15) 132.0974 calculate D2E/DX2 analytically ! ! A34 A(10,3,13) 47.2886 calculate D2E/DX2 analytically ! ! A35 A(10,3,15) 41.3542 calculate D2E/DX2 analytically ! ! A36 A(13,3,15) 45.3121 calculate D2E/DX2 analytically ! ! A37 A(2,6,3) 109.1202 calculate D2E/DX2 analytically ! ! A38 A(3,6,7) 119.763 calculate D2E/DX2 analytically ! ! A39 A(3,6,8) 119.9761 calculate D2E/DX2 analytically ! ! A40 A(3,6,9) 98.5816 calculate D2E/DX2 analytically ! ! A41 A(3,6,11) 90.156 calculate D2E/DX2 analytically ! ! A42 A(3,6,16) 132.0465 calculate D2E/DX2 analytically ! ! A43 A(7,6,8) 115.1812 calculate D2E/DX2 analytically ! ! A44 A(7,6,9) 74.9408 calculate D2E/DX2 analytically ! ! A45 A(7,6,11) 119.1199 calculate D2E/DX2 analytically ! ! A46 A(7,6,16) 80.5196 calculate D2E/DX2 analytically ! ! A47 A(8,6,9) 117.6037 calculate D2E/DX2 analytically ! ! A48 A(8,6,11) 83.1714 calculate D2E/DX2 analytically ! ! A49 A(8,6,16) 77.9751 calculate D2E/DX2 analytically ! ! A50 A(9,6,11) 47.2716 calculate D2E/DX2 analytically ! ! A51 A(9,6,16) 41.3422 calculate D2E/DX2 analytically ! ! A52 A(11,6,16) 45.2953 calculate D2E/DX2 analytically ! ! A53 A(2,11,12) 118.8996 calculate D2E/DX2 analytically ! ! A54 A(2,11,13) 121.4958 calculate D2E/DX2 analytically ! ! A55 A(6,11,12) 121.0209 calculate D2E/DX2 analytically ! ! A56 A(6,11,13) 89.8158 calculate D2E/DX2 analytically ! ! A57 A(12,11,13) 118.2686 calculate D2E/DX2 analytically ! ! A58 A(1,13,11) 121.4594 calculate D2E/DX2 analytically ! ! A59 A(1,13,14) 118.9192 calculate D2E/DX2 analytically ! ! A60 A(3,13,11) 89.811 calculate D2E/DX2 analytically ! ! A61 A(3,13,14) 121.0001 calculate D2E/DX2 analytically ! ! A62 A(11,13,14) 118.2778 calculate D2E/DX2 analytically ! ! D1 D(4,1,13,11) -54.8323 calculate D2E/DX2 analytically ! ! D2 D(4,1,13,14) 111.7045 calculate D2E/DX2 analytically ! ! D3 D(5,1,13,11) -83.0283 calculate D2E/DX2 analytically ! ! D4 D(5,1,13,14) 83.5085 calculate D2E/DX2 analytically ! ! D5 D(10,1,13,11) 33.3697 calculate D2E/DX2 analytically ! ! D6 D(10,1,13,14) -160.0935 calculate D2E/DX2 analytically ! ! D7 D(15,1,13,11) -171.8885 calculate D2E/DX2 analytically ! ! D8 D(15,1,13,14) -5.3517 calculate D2E/DX2 analytically ! ! D9 D(7,2,11,12) -111.7936 calculate D2E/DX2 analytically ! ! D10 D(7,2,11,13) 54.7786 calculate D2E/DX2 analytically ! ! D11 D(8,2,11,12) -83.5485 calculate D2E/DX2 analytically ! ! D12 D(8,2,11,13) 83.0237 calculate D2E/DX2 analytically ! ! D13 D(9,2,11,12) 160.0827 calculate D2E/DX2 analytically ! ! D14 D(9,2,11,13) -33.3451 calculate D2E/DX2 analytically ! ! D15 D(16,2,11,12) 5.2863 calculate D2E/DX2 analytically ! ! D16 D(16,2,11,13) 171.8585 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,2) -0.0466 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,7) 102.6546 calculate D2E/DX2 analytically ! ! D19 D(1,3,6,8) -103.7512 calculate D2E/DX2 analytically ! ! D20 D(1,3,6,9) 25.1518 calculate D2E/DX2 analytically ! ! D21 D(1,3,6,11) -21.5498 calculate D2E/DX2 analytically ! ! D22 D(1,3,6,16) -2.4291 calculate D2E/DX2 analytically ! ! D23 D(4,3,6,2) -102.7581 calculate D2E/DX2 analytically ! ! D24 D(4,3,6,7) -0.0569 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,8) 153.5373 calculate D2E/DX2 analytically ! ! D26 D(4,3,6,9) -77.5597 calculate D2E/DX2 analytically ! ! D27 D(4,3,6,11) -124.2613 calculate D2E/DX2 analytically ! ! D28 D(4,3,6,16) -105.1406 calculate D2E/DX2 analytically ! ! D29 D(5,3,6,2) 103.7596 calculate D2E/DX2 analytically ! ! D30 D(5,3,6,7) -153.5392 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,8) 0.055 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,9) 128.958 calculate D2E/DX2 analytically ! ! D33 D(5,3,6,11) 82.2564 calculate D2E/DX2 analytically ! ! D34 D(5,3,6,16) 101.3771 calculate D2E/DX2 analytically ! ! D35 D(10,3,6,2) -25.2373 calculate D2E/DX2 analytically ! ! D36 D(10,3,6,7) 77.4639 calculate D2E/DX2 analytically ! ! D37 D(10,3,6,8) -128.9419 calculate D2E/DX2 analytically ! ! D38 D(10,3,6,9) -0.0389 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,11) -46.7405 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,16) -27.6198 calculate D2E/DX2 analytically ! ! D41 D(13,3,6,2) 21.4947 calculate D2E/DX2 analytically ! ! D42 D(13,3,6,7) 124.196 calculate D2E/DX2 analytically ! ! D43 D(13,3,6,8) -82.2098 calculate D2E/DX2 analytically ! ! D44 D(13,3,6,9) 46.6932 calculate D2E/DX2 analytically ! ! D45 D(13,3,6,11) -0.0084 calculate D2E/DX2 analytically ! ! D46 D(13,3,6,16) 19.1122 calculate D2E/DX2 analytically ! ! D47 D(15,3,6,2) 2.2887 calculate D2E/DX2 analytically ! ! D48 D(15,3,6,7) 104.9899 calculate D2E/DX2 analytically ! ! D49 D(15,3,6,8) -101.4159 calculate D2E/DX2 analytically ! ! D50 D(15,3,6,9) 27.4871 calculate D2E/DX2 analytically ! ! D51 D(15,3,6,11) -19.2145 calculate D2E/DX2 analytically ! ! D52 D(15,3,6,16) -0.0938 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,11) 124.7763 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,14) -111.8079 calculate D2E/DX2 analytically ! ! D55 D(5,3,13,11) -120.162 calculate D2E/DX2 analytically ! ! D56 D(5,3,13,14) 3.2538 calculate D2E/DX2 analytically ! ! D57 D(6,3,13,11) 0.0171 calculate D2E/DX2 analytically ! ! D58 D(6,3,13,14) 123.4329 calculate D2E/DX2 analytically ! ! D59 D(10,3,13,11) 101.5238 calculate D2E/DX2 analytically ! ! D60 D(10,3,13,14) -135.0604 calculate D2E/DX2 analytically ! ! D61 D(15,3,13,11) 159.9367 calculate D2E/DX2 analytically ! ! D62 D(15,3,13,14) -76.6474 calculate D2E/DX2 analytically ! ! D63 D(3,6,11,12) -123.3989 calculate D2E/DX2 analytically ! ! D64 D(3,6,11,13) 0.0171 calculate D2E/DX2 analytically ! ! D65 D(7,6,11,12) 111.8679 calculate D2E/DX2 analytically ! ! D66 D(7,6,11,13) -124.7161 calculate D2E/DX2 analytically ! ! D67 D(8,6,11,12) -3.208 calculate D2E/DX2 analytically ! ! D68 D(8,6,11,13) 120.2081 calculate D2E/DX2 analytically ! ! D69 D(9,6,11,12) 135.0278 calculate D2E/DX2 analytically ! ! D70 D(9,6,11,13) -101.5561 calculate D2E/DX2 analytically ! ! D71 D(16,6,11,12) 76.6146 calculate D2E/DX2 analytically ! ! D72 D(16,6,11,13) -159.9694 calculate D2E/DX2 analytically ! ! D73 D(2,11,13,1) -0.0176 calculate D2E/DX2 analytically ! ! D74 D(2,11,13,3) -40.9716 calculate D2E/DX2 analytically ! ! D75 D(2,11,13,14) -166.6378 calculate D2E/DX2 analytically ! ! D76 D(6,11,13,1) 40.9457 calculate D2E/DX2 analytically ! ! D77 D(6,11,13,3) -0.0083 calculate D2E/DX2 analytically ! ! D78 D(6,11,13,14) -125.6745 calculate D2E/DX2 analytically ! ! D79 D(12,11,13,1) 166.6365 calculate D2E/DX2 analytically ! ! D80 D(12,11,13,3) 125.6824 calculate D2E/DX2 analytically ! ! D81 D(12,11,13,14) 0.0162 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 0.427136 1.412507 0.494123 2 6 0 0.429009 -1.412536 0.493781 3 6 0 -1.529891 0.687393 -0.230446 4 1 0 -2.038058 1.220396 0.551004 5 1 0 -1.424595 1.222144 -1.152177 6 6 0 -1.529997 -0.688545 -0.230107 7 1 0 -2.037379 -1.221340 0.551969 8 1 0 -1.423903 -1.223786 -1.151434 9 1 0 0.124424 -1.044297 1.452002 10 1 0 0.123070 1.043466 1.452230 11 6 0 1.294133 -0.696467 -0.290649 12 1 0 1.829846 -1.205081 -1.070933 13 6 0 1.293562 0.697871 -0.290562 14 1 0 1.828578 1.207162 -1.070848 15 1 0 0.355756 2.478461 0.381256 16 1 0 0.358547 -2.478467 0.380090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825044 0.000000 3 C 2.209241 2.961671 0.000000 4 H 2.473322 3.608604 1.073774 0.000000 5 H 2.485045 3.617536 1.070810 1.810294 0.000000 6 C 2.961300 2.210403 1.375938 2.124221 2.124160 7 H 3.607538 2.474472 2.124377 2.441736 3.041419 8 H 3.617215 2.485084 2.124160 3.041300 2.445930 9 H 2.654252 1.070775 2.926797 3.258368 3.783908 10 H 1.070802 2.654085 2.385470 2.348188 3.034819 11 C 2.411498 1.369863 3.145442 3.935256 3.437264 12 H 3.356898 2.110382 3.946607 4.845028 4.060715 13 C 1.370084 2.411735 2.824112 3.475767 2.899245 14 H 2.110768 3.357034 3.500821 4.193024 3.254224 15 H 1.074287 3.893313 2.671660 2.709592 2.664470 16 H 3.893249 1.074290 3.736525 4.410727 4.384285 6 7 8 9 10 6 C 0.000000 7 H 1.073755 0.000000 8 H 1.070786 1.810508 0.000000 9 H 2.386034 2.348360 3.034372 0.000000 10 H 2.926218 3.256894 3.783203 2.087763 0.000000 11 C 2.824790 3.476272 2.899437 2.127449 2.726973 12 H 3.501763 4.193984 3.254798 3.049511 3.786212 13 C 3.146155 3.935530 3.437802 2.727373 2.127630 14 H 3.947224 4.845284 4.061359 3.786553 3.049832 15 H 3.736276 4.409622 4.384399 3.689151 1.805641 16 H 2.672594 2.711157 2.664004 1.805728 3.689030 11 12 13 14 15 11 C 0.000000 12 H 1.074486 0.000000 13 C 1.394338 2.125513 0.000000 14 H 2.125593 2.412243 1.074461 0.000000 15 H 3.378191 4.224959 2.121632 2.427759 0.000000 16 H 2.121494 2.427283 3.378335 4.224935 4.956929 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 -0.427136 -1.412507 0.494123 2 6 0 -0.429009 1.412536 0.493781 3 6 0 1.529891 -0.687394 -0.230446 4 1 0 2.038058 -1.220397 0.551004 5 1 0 1.424595 -1.222145 -1.152177 6 6 0 1.529997 0.688544 -0.230107 7 1 0 2.037379 1.221339 0.551969 8 1 0 1.423903 1.223785 -1.151434 9 1 0 -0.124424 1.044297 1.452002 10 1 0 -0.123070 -1.043466 1.452230 11 6 0 -1.294133 0.696467 -0.290649 12 1 0 -1.829846 1.205081 -1.070933 13 6 0 -1.293562 -0.697871 -0.290562 14 1 0 -1.828578 -1.207162 -1.070848 15 1 0 -0.355757 -2.478461 0.381256 16 1 0 -0.358546 2.478467 0.380090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6234524 2.3542322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5481836870 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) = -231.603208422 A.U. after 12 cycles Convg = 0.6848D-08 -V/T = 2.0018 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= 5.88D-02 1.03D-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= 2.24D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.12D-05 8.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.12D-07 6.88D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 5.45D-10 3.36D-06. 5 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 2.69D-12 3.16D-07. Inverted reduced A of dimension 229 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 -- -11.17187 -11.17139 -11.16237 -11.16213 -11.15594 Alpha occ. eigenvalues -- -11.15553 -1.09753 -1.01488 -0.97893 -0.84877 Alpha occ. eigenvalues -- -0.79316 -0.71237 -0.67581 -0.63966 -0.59519 Alpha occ. eigenvalues -- -0.56717 -0.56499 -0.51449 -0.50041 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30291 -0.30088 Alpha virt. eigenvalues -- 0.14239 0.17295 0.26625 0.28092 0.31647 Alpha virt. eigenvalues -- 0.32852 0.33398 0.33552 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43800 0.44671 0.49575 0.53392 Alpha virt. eigenvalues -- 0.60230 0.66369 0.83946 0.88182 0.92839 Alpha virt. eigenvalues -- 0.97471 1.00373 1.00719 1.02729 1.06610 Alpha virt. eigenvalues -- 1.08580 1.08635 1.10663 1.12704 1.18701 Alpha virt. eigenvalues -- 1.20793 1.30189 1.31992 1.32447 1.33318 Alpha virt. eigenvalues -- 1.37295 1.38082 1.39954 1.42614 1.44076 Alpha virt. eigenvalues -- 1.47229 1.52605 1.57274 1.63115 1.67550 Alpha virt. eigenvalues -- 1.78621 1.88029 1.92899 2.21313 2.29872 Alpha virt. eigenvalues -- 2.77283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308032 -0.029670 0.057099 -0.010790 -0.010061 -0.016163 2 C -0.029670 5.307789 -0.016118 0.001088 0.000840 0.057110 3 C 0.057099 -0.016118 5.343567 0.392385 0.396618 0.439536 4 H -0.010790 0.001088 0.392385 0.478638 -0.024589 -0.049500 5 H -0.010061 0.000840 0.396618 -0.024589 0.461763 -0.046135 6 C -0.016163 0.057110 0.439536 -0.049500 -0.046135 5.343316 7 H 0.001088 -0.010738 -0.049493 -0.002413 0.002163 0.392412 8 H 0.000840 -0.010032 -0.046152 0.002164 -0.002516 0.396616 9 H -0.000047 0.400326 -0.004668 0.000160 0.000012 -0.018102 10 H 0.400322 -0.000045 -0.018174 -0.001614 0.000591 -0.004679 11 C -0.102001 0.464886 -0.023481 0.000116 0.000716 -0.028600 12 H 0.002422 -0.039025 -0.000030 0.000001 0.000006 0.000678 13 C 0.464873 -0.101879 -0.028702 0.000491 -0.003435 -0.023474 14 H -0.038979 0.002419 0.000678 -0.000007 0.000067 -0.000030 15 H 0.391020 0.000194 -0.005136 -0.000034 -0.000222 0.000407 16 H 0.000194 0.391062 0.000406 -0.000009 -0.000011 -0.005120 7 8 9 10 11 12 1 C 0.001088 0.000840 -0.000047 0.400322 -0.102001 0.002422 2 C -0.010738 -0.010032 0.400326 -0.000045 0.464886 -0.039025 3 C -0.049493 -0.046152 -0.004668 -0.018174 -0.023481 -0.000030 4 H -0.002413 0.002164 0.000160 -0.001614 0.000116 0.000001 5 H 0.002163 -0.002516 0.000012 0.000591 0.000716 0.000006 6 C 0.392412 0.396616 -0.018102 -0.004679 -0.028600 0.000678 7 H 0.478550 -0.024565 -0.001607 0.000160 0.000490 -0.000006 8 H -0.024565 0.461698 0.000588 0.000012 -0.003425 0.000067 9 H -0.001607 0.000588 0.464871 0.004262 -0.053688 0.001906 10 H 0.000160 0.000012 0.004262 0.464895 0.000358 0.000042 11 C 0.000490 -0.003425 -0.053688 0.000358 5.237762 0.406087 12 H -0.000006 0.000067 0.001906 0.000042 0.406087 0.451226 13 C 0.000116 0.000715 0.000362 -0.053654 0.426659 -0.038928 14 H 0.000001 0.000006 0.000042 0.001903 -0.038921 -0.001636 15 H -0.000009 -0.000011 -0.000035 -0.024175 0.003350 -0.000044 16 H -0.000034 -0.000223 -0.024161 -0.000035 -0.046118 -0.002549 13 14 15 16 1 C 0.464873 -0.038979 0.391020 0.000194 2 C -0.101879 0.002419 0.000194 0.391062 3 C -0.028702 0.000678 -0.005136 0.000406 4 H 0.000491 -0.000007 -0.000034 -0.000009 5 H -0.003435 0.000067 -0.000222 -0.000011 6 C -0.023474 -0.000030 0.000407 -0.005120 7 H 0.000116 0.000001 -0.000009 -0.000034 8 H 0.000715 0.000006 -0.000011 -0.000223 9 H 0.000362 0.000042 -0.000035 -0.024161 10 H -0.053654 0.001903 -0.024175 -0.000035 11 C 0.426659 -0.038921 0.003350 -0.046118 12 H -0.038928 -0.001636 -0.000044 -0.002549 13 C 5.237747 0.406093 -0.046097 0.003346 14 H 0.406093 0.451146 -0.002545 -0.000044 15 H -0.046097 -0.002545 0.470328 -0.000001 16 H 0.003346 -0.000044 -0.000001 0.470290 Mulliken atomic charges: 1 1 C -0.418180 2 C -0.418208 3 C -0.438335 4 H 0.213913 5 H 0.224193 6 C -0.438274 7 H 0.213886 8 H 0.224218 9 H 0.229780 10 H 0.229832 11 C -0.244191 12 H 0.219782 13 C -0.244234 14 H 0.219806 15 H 0.213008 16 H 0.213005 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024659 2 C 0.024577 3 C -0.000230 6 C -0.000170 11 C -0.024409 13 C -0.024428 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.901536 2 C -0.901517 3 C -0.950663 4 H 0.488519 5 H 0.431529 6 C -0.949979 7 H 0.488478 8 H 0.431292 9 H 0.366075 10 H 0.366137 11 C -0.528112 12 H 0.544740 13 C -0.527932 14 H 0.544788 15 H 0.549097 16 H 0.549087 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013697 2 C 0.013644 3 C -0.030615 4 H 0.000000 5 H 0.000000 6 C -0.030210 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.016628 12 H 0.000000 13 C 0.016856 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 597.2912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5717 Y= -0.0002 Z= 0.0645 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4379 YY= -35.8787 ZZ= -37.4483 XY= -0.0027 XZ= 3.1305 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7096 ZZ= 1.1400 XY= -0.0027 XZ= 3.1305 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5902 YYY= 0.0030 ZZZ= 0.4225 XYY= 1.5834 XXY= -0.0024 XXZ= -2.4925 XZZ= 1.1432 YZZ= 0.0001 YYZ= -1.1555 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2557 YYYY= -301.8634 ZZZZ= -99.5416 XXXY= -0.0161 XXXZ= 20.6171 YYYX= -0.0131 YYYZ= -0.0022 ZZZX= 4.3636 ZZZY= 0.0070 XXYY= -119.2006 XXZZ= -80.2112 YYZZ= -69.6684 XXYZ= 0.0077 YYXZ= 5.4930 ZZXY= 0.0023 N-N= 2.275481836870D+02 E-N=-9.933969212958D+02 KE= 2.311842896115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.457 0.010 72.915 9.116 0.006 42.210 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 0.000103736 -0.000015937 -0.000010290 2 6 -0.000055499 -0.000010503 0.000079613 3 6 -0.000110427 -0.000089060 -0.000000691 4 1 0.000010474 -0.000002421 0.000006756 5 1 0.000037524 -0.000007644 0.000005820 6 6 0.000080347 0.000122672 -0.000007551 7 1 0.000003401 0.000000932 -0.000005329 8 1 -0.000016600 -0.000010102 0.000001069 9 1 -0.000030272 -0.000012179 0.000006547 10 1 -0.000007915 0.000007137 -0.000011646 11 6 0.000108205 -0.000140061 -0.000123010 12 1 0.000000939 0.000012596 -0.000010566 13 6 -0.000123964 0.000132946 0.000059510 14 1 0.000012821 0.000003089 0.000008731 15 1 -0.000017871 0.000002194 -0.000009508 16 1 0.000005100 0.000006340 0.000010546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140061 RMS 0.000055888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108735 RMS 0.000015356 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 --- -0.03198 0.00096 0.00503 0.00692 0.00915 Eigenvalues --- 0.00984 0.01190 0.01241 0.01259 0.01528 Eigenvalues --- 0.01675 0.01743 0.01989 0.02143 0.02362 Eigenvalues --- 0.02751 0.02984 0.03329 0.03668 0.04991 Eigenvalues --- 0.05040 0.06052 0.06343 0.06774 0.08830 Eigenvalues --- 0.09120 0.11146 0.12892 0.27687 0.28295 Eigenvalues --- 0.29893 0.30948 0.31008 0.32050 0.32481 Eigenvalues --- 0.33076 0.34879 0.38740 0.39210 0.40211 Eigenvalues --- 0.42269 0.55132 Eigenvectors required to have negative eigenvalues: R1 R7 R18 R23 D5 1 0.33620 0.33587 0.21636 0.21616 -0.17088 D14 R8 R2 R3 R9 1 0.17084 0.16654 0.16649 0.16290 0.16270 RFO step: Lambda0=4.408566978D-08 Lambda=-3.38824654D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028613 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17486 0.00002 0.00000 0.00061 0.00061 4.17547 R2 4.67390 0.00001 0.00000 0.00076 0.00076 4.67467 R3 4.69605 -0.00001 0.00000 -0.00047 -0.00047 4.69558 R4 2.02352 0.00000 0.00000 -0.00003 -0.00003 2.02349 R5 2.58908 -0.00005 0.00000 -0.00014 -0.00014 2.58895 R6 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R7 4.17706 0.00000 0.00000 -0.00159 -0.00159 4.17547 R8 4.67607 -0.00002 0.00000 -0.00141 -0.00141 4.67467 R9 4.69613 0.00000 0.00000 -0.00055 -0.00055 4.69558 R10 2.02347 0.00000 0.00000 0.00002 0.00002 2.02349 R11 2.58867 0.00006 0.00000 0.00028 0.00028 2.58895 R12 2.03011 -0.00001 0.00000 0.00000 0.00000 2.03011 R13 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R14 2.02354 0.00000 0.00000 -0.00003 -0.00003 2.02351 R15 2.60015 -0.00008 0.00000 -0.00011 -0.00011 2.60004 R16 4.50788 0.00000 0.00000 0.00020 0.00020 4.50808 R17 5.33680 -0.00002 0.00000 0.00011 0.00011 5.33691 R18 5.04871 0.00000 0.00000 0.00036 0.00036 5.04907 R19 2.02910 0.00000 0.00000 0.00001 0.00001 2.02912 R20 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R21 4.50895 -0.00001 0.00000 -0.00087 -0.00087 4.50808 R22 5.33808 0.00002 0.00000 -0.00117 -0.00117 5.33691 R23 5.05047 0.00001 0.00000 -0.00140 -0.00140 5.04907 R24 2.03048 0.00000 0.00000 -0.00003 -0.00003 2.03045 R25 2.63492 0.00011 0.00000 0.00021 0.00021 2.63512 R26 2.03044 0.00000 0.00000 0.00002 0.00002 2.03045 A1 0.74746 0.00000 0.00000 0.00001 0.00001 0.74748 A2 1.23410 -0.00001 0.00000 -0.00036 -0.00036 1.23374 A3 2.21801 0.00000 0.00000 -0.00029 -0.00029 2.21772 A4 1.58406 -0.00001 0.00000 0.00017 0.00017 1.58422 A5 1.93346 -0.00001 0.00000 -0.00018 -0.00018 1.93328 A6 1.62267 -0.00001 0.00000 -0.00002 -0.00002 1.62264 A7 1.52768 0.00000 0.00000 -0.00030 -0.00030 1.52738 A8 2.10861 0.00001 0.00000 0.00016 0.00016 2.10878 A9 2.00105 -0.00001 0.00000 0.00001 0.00001 2.00107 A10 2.09370 0.00000 0.00000 0.00003 0.00003 2.09373 A11 0.74737 0.00000 0.00000 0.00011 0.00011 0.74748 A12 1.23329 -0.00001 0.00000 0.00045 0.00045 1.23374 A13 2.21749 -0.00001 0.00000 0.00023 0.00023 2.21772 A14 1.58458 0.00001 0.00000 -0.00035 -0.00035 1.58422 A15 1.93289 0.00000 0.00000 0.00039 0.00039 1.93328 A16 1.62290 -0.00001 0.00000 -0.00026 -0.00026 1.62264 A17 1.52718 0.00000 0.00000 0.00020 0.00020 1.52738 A18 2.10868 0.00002 0.00000 0.00010 0.00010 2.10878 A19 2.00124 0.00000 0.00000 -0.00017 -0.00017 2.00107 A20 2.09380 -0.00002 0.00000 -0.00007 -0.00007 2.09373 A21 1.90520 0.00001 0.00000 -0.00031 -0.00031 1.90489 A22 2.00986 0.00001 0.00000 0.00019 0.00019 2.01004 A23 2.08997 -0.00001 0.00000 0.00013 0.00013 2.09010 A24 1.30828 0.00000 0.00000 -0.00011 -0.00011 1.30817 A25 2.07921 -0.00001 0.00000 0.00007 0.00007 2.07928 A26 1.40465 0.00000 0.00000 0.00035 0.00035 1.40500 A27 2.09394 0.00000 0.00000 0.00003 0.00003 2.09397 A28 2.05387 -0.00001 0.00000 -0.00065 -0.00065 2.05322 A29 1.45203 -0.00001 0.00000 -0.00033 -0.00033 1.45170 A30 1.36218 -0.00001 0.00000 -0.00067 -0.00067 1.36151 A31 1.72050 0.00000 0.00000 0.00005 0.00005 1.72055 A32 1.57459 0.00002 0.00000 -0.00051 -0.00051 1.57408 A33 2.30553 0.00001 0.00000 -0.00036 -0.00036 2.30518 A34 0.82534 0.00000 0.00000 -0.00002 -0.00002 0.82533 A35 0.72177 0.00000 0.00000 -0.00005 -0.00005 0.72172 A36 0.79085 -0.00001 0.00000 -0.00005 -0.00005 0.79079 A37 1.90451 0.00002 0.00000 0.00038 0.00038 1.90489 A38 2.09026 -0.00001 0.00000 -0.00015 -0.00015 2.09010 A39 2.09398 0.00000 0.00000 0.00000 -0.00001 2.09397 A40 1.72057 0.00002 0.00000 -0.00002 -0.00002 1.72055 A41 1.57352 0.00002 0.00000 0.00056 0.00056 1.57408 A42 2.30465 0.00002 0.00000 0.00053 0.00053 2.30518 A43 2.01029 0.00000 0.00000 -0.00025 -0.00025 2.01004 A44 1.30796 -0.00001 0.00000 0.00021 0.00021 1.30817 A45 2.07903 0.00000 0.00000 0.00024 0.00024 2.07928 A46 1.40533 -0.00001 0.00000 -0.00033 -0.00033 1.40500 A47 2.05257 0.00000 0.00000 0.00065 0.00065 2.05322 A48 1.45161 -0.00001 0.00000 0.00009 0.00009 1.45171 A49 1.36092 0.00000 0.00000 0.00059 0.00059 1.36151 A50 0.82505 0.00002 0.00000 0.00028 0.00028 0.82533 A51 0.72156 0.00000 0.00000 0.00016 0.00016 0.72172 A52 0.79055 0.00000 0.00000 0.00024 0.00024 0.79079 A53 2.07519 0.00002 0.00000 0.00028 0.00028 2.07547 A54 2.12050 -0.00004 0.00000 -0.00042 -0.00042 2.12008 A55 2.11221 0.00001 0.00000 -0.00010 -0.00010 2.11211 A56 1.56758 -0.00003 0.00000 -0.00007 -0.00007 1.56751 A57 2.06418 0.00002 0.00000 0.00009 0.00009 2.06427 A58 2.11987 0.00001 0.00000 0.00022 0.00022 2.12008 A59 2.07553 0.00000 0.00000 -0.00006 -0.00006 2.07547 A60 1.56750 0.00000 0.00000 0.00001 0.00001 1.56751 A61 2.11185 0.00000 0.00000 0.00026 0.00026 2.11211 A62 2.06434 -0.00001 0.00000 -0.00007 -0.00007 2.06427 D1 -0.95700 0.00000 0.00000 0.00030 0.00030 -0.95670 D2 1.94961 0.00000 0.00000 0.00072 0.00072 1.95033 D3 -1.44912 0.00000 0.00000 -0.00006 -0.00006 -1.44918 D4 1.45750 0.00001 0.00000 0.00035 0.00035 1.45785 D5 0.58241 -0.00001 0.00000 -0.00024 -0.00024 0.58217 D6 -2.79416 0.00000 0.00000 0.00018 0.00018 -2.79398 D7 -3.00002 0.00001 0.00000 0.00030 0.00030 -2.99972 D8 -0.09340 0.00001 0.00000 0.00071 0.00071 -0.09269 D9 -1.95117 0.00001 0.00000 0.00083 0.00083 -1.95033 D10 0.95607 0.00000 0.00000 0.00063 0.00063 0.95670 D11 -1.45820 0.00000 0.00000 0.00034 0.00034 -1.45785 D12 1.44904 -0.00001 0.00000 0.00014 0.00014 1.44918 D13 2.79397 0.00000 0.00000 0.00001 0.00001 2.79398 D14 -0.58198 0.00000 0.00000 -0.00019 -0.00019 -0.58217 D15 0.09226 -0.00001 0.00000 0.00043 0.00043 0.09269 D16 2.99950 -0.00001 0.00000 0.00022 0.00022 2.99972 D17 -0.00081 0.00001 0.00000 0.00081 0.00081 0.00000 D18 1.79166 0.00001 0.00000 0.00100 0.00100 1.79266 D19 -1.81080 0.00000 0.00000 -0.00006 -0.00006 -1.81086 D20 0.43898 0.00001 0.00000 0.00078 0.00078 0.43976 D21 -0.37612 0.00000 0.00000 0.00038 0.00038 -0.37574 D22 -0.04240 0.00001 0.00000 0.00126 0.00126 -0.04114 D23 -1.79347 0.00001 0.00000 0.00080 0.00080 -1.79266 D24 -0.00099 0.00001 0.00000 0.00099 0.00099 0.00000 D25 2.67973 0.00000 0.00000 -0.00007 -0.00007 2.67966 D26 -1.35367 0.00001 0.00000 0.00077 0.00077 -1.35290 D27 -2.16877 -0.00001 0.00000 0.00037 0.00037 -2.16840 D28 -1.83505 0.00001 0.00000 0.00124 0.00125 -1.83380 D29 1.81095 0.00000 0.00000 -0.00009 -0.00009 1.81086 D30 -2.67976 0.00000 0.00000 0.00010 0.00010 -2.67966 D31 0.00096 -0.00001 0.00000 -0.00096 -0.00096 0.00000 D32 2.25074 0.00000 0.00000 -0.00012 -0.00012 2.25062 D33 1.43565 -0.00001 0.00000 -0.00053 -0.00053 1.43512 D34 1.76936 0.00000 0.00000 0.00035 0.00035 1.76972 D35 -0.44047 0.00001 0.00000 0.00071 0.00071 -0.43976 D36 1.35200 0.00001 0.00000 0.00090 0.00090 1.35290 D37 -2.25046 0.00000 0.00000 -0.00016 -0.00016 -2.25062 D38 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D39 -0.81578 0.00000 0.00000 0.00027 0.00027 -0.81550 D40 -0.48206 0.00001 0.00000 0.00115 0.00115 -0.48090 D41 0.37515 0.00001 0.00000 0.00058 0.00058 0.37574 D42 2.16763 0.00001 0.00000 0.00077 0.00077 2.16840 D43 -1.43483 -0.00001 0.00000 -0.00029 -0.00029 -1.43512 D44 0.81495 0.00001 0.00000 0.00055 0.00055 0.81550 D45 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D46 0.33357 0.00001 0.00000 0.00103 0.00103 0.33460 D47 0.03995 0.00000 0.00000 0.00119 0.00119 0.04114 D48 1.83242 0.00000 0.00000 0.00138 0.00138 1.83380 D49 -1.77004 -0.00001 0.00000 0.00032 0.00032 -1.76972 D50 0.47974 0.00001 0.00000 0.00116 0.00116 0.48090 D51 -0.33536 -0.00001 0.00000 0.00076 0.00076 -0.33460 D52 -0.00164 0.00000 0.00000 0.00164 0.00164 0.00000 D53 2.17776 0.00001 0.00000 -0.00046 -0.00046 2.17730 D54 -1.95142 0.00000 0.00000 -0.00043 -0.00043 -1.95185 D55 -2.09722 0.00001 0.00000 -0.00042 -0.00042 -2.09764 D56 0.05679 0.00000 0.00000 -0.00039 -0.00039 0.05640 D57 0.00030 0.00001 0.00000 -0.00030 -0.00030 0.00000 D58 2.15431 0.00000 0.00000 -0.00027 -0.00027 2.15404 D59 1.77192 0.00001 0.00000 0.00025 0.00025 1.77217 D60 -2.35725 0.00000 0.00000 0.00027 0.00027 -2.35698 D61 2.79142 0.00001 0.00000 0.00021 0.00021 2.79163 D62 -1.33775 0.00000 0.00000 0.00023 0.00023 -1.33752 D63 -2.15372 0.00001 0.00000 -0.00032 -0.00032 -2.15404 D64 0.00030 0.00001 0.00000 -0.00030 -0.00030 0.00000 D65 1.95246 0.00000 0.00000 -0.00061 -0.00061 1.95185 D66 -2.17671 0.00001 0.00000 -0.00059 -0.00059 -2.17730 D67 -0.05599 0.00001 0.00000 -0.00041 -0.00041 -0.05640 D68 2.09803 0.00001 0.00000 -0.00039 -0.00039 2.09764 D69 2.35668 0.00000 0.00000 0.00030 0.00030 2.35698 D70 -1.77249 0.00001 0.00000 0.00032 0.00032 -1.77217 D71 1.33718 0.00001 0.00000 0.00034 0.00034 1.33752 D72 -2.79199 0.00002 0.00000 0.00036 0.00036 -2.79163 D73 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D74 -0.71509 0.00000 0.00000 0.00019 0.00019 -0.71490 D75 -2.90838 0.00000 0.00000 -0.00011 -0.00011 -2.90849 D76 0.71464 0.00000 0.00000 0.00026 0.00026 0.71490 D77 -0.00015 -0.00001 0.00000 0.00015 0.00015 0.00000 D78 -2.19343 0.00000 0.00000 -0.00015 -0.00015 -2.19359 D79 2.90836 0.00000 0.00000 0.00013 0.00013 2.90849 D80 2.19357 -0.00001 0.00000 0.00001 0.00001 2.19359 D81 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-1.473695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2092 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4733 -DE/DX = 0.0 ! ! R3 R(1,5) 2.485 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0708 -DE/DX = 0.0 ! ! R5 R(1,13) 1.3701 -DE/DX = 0.0 ! ! R6 R(1,15) 1.0743 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2104 -DE/DX = 0.0 ! ! R8 R(2,7) 2.4745 -DE/DX = 0.0 ! ! R9 R(2,8) 2.4851 -DE/DX = 0.0 ! ! R10 R(2,9) 1.0708 -DE/DX = 0.0 ! ! R11 R(2,11) 1.3699 -DE/DX = 0.0001 ! ! R12 R(2,16) 1.0743 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0738 -DE/DX = 0.0 ! ! R14 R(3,5) 1.0708 -DE/DX = 0.0 ! ! R15 R(3,6) 1.3759 -DE/DX = -0.0001 ! ! R16 R(3,10) 2.3855 -DE/DX = 0.0 ! ! R17 R(3,13) 2.8241 -DE/DX = 0.0 ! ! R18 R(3,15) 2.6717 -DE/DX = 0.0 ! ! R19 R(6,7) 1.0738 -DE/DX = 0.0 ! ! R20 R(6,8) 1.0708 -DE/DX = 0.0 ! ! R21 R(6,9) 2.386 -DE/DX = 0.0 ! ! R22 R(6,11) 2.8248 -DE/DX = 0.0 ! ! R23 R(6,16) 2.6726 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R25 R(11,13) 1.3943 -DE/DX = 0.0001 ! ! R26 R(13,14) 1.0745 -DE/DX = 0.0 ! ! A1 A(4,1,5) 42.8265 -DE/DX = 0.0 ! ! A2 A(4,1,10) 70.7085 -DE/DX = 0.0 ! ! A3 A(4,1,13) 127.0828 -DE/DX = 0.0 ! ! A4 A(4,1,15) 90.7598 -DE/DX = 0.0 ! ! A5 A(5,1,10) 110.7792 -DE/DX = 0.0 ! ! A6 A(5,1,13) 92.9719 -DE/DX = 0.0 ! ! A7 A(5,1,15) 87.5296 -DE/DX = 0.0 ! ! A8 A(10,1,13) 120.8146 -DE/DX = 0.0 ! ! A9 A(10,1,15) 114.6519 -DE/DX = 0.0 ! ! A10 A(13,1,15) 119.9604 -DE/DX = 0.0 ! ! A11 A(7,2,8) 42.8212 -DE/DX = 0.0 ! ! A12 A(7,2,9) 70.6621 -DE/DX = 0.0 ! ! A13 A(7,2,11) 127.053 -DE/DX = 0.0 ! ! A14 A(7,2,16) 90.7895 -DE/DX = 0.0 ! ! A15 A(8,2,9) 110.7465 -DE/DX = 0.0 ! ! A16 A(8,2,11) 92.9852 -DE/DX = 0.0 ! ! A17 A(8,2,16) 87.5008 -DE/DX = 0.0 ! ! A18 A(9,2,11) 120.8184 -DE/DX = 0.0 ! ! A19 A(9,2,16) 114.6624 -DE/DX = 0.0 ! ! A20 A(11,2,16) 119.9659 -DE/DX = 0.0 ! ! A21 A(1,3,6) 109.1599 -DE/DX = 0.0 ! ! A22 A(4,3,5) 115.1563 -DE/DX = 0.0 ! ! A23 A(4,3,6) 119.7467 -DE/DX = 0.0 ! ! A24 A(4,3,10) 74.9587 -DE/DX = 0.0 ! ! A25 A(4,3,13) 119.13 -DE/DX = 0.0 ! ! A26 A(4,3,15) 80.4807 -DE/DX = 0.0 ! ! A27 A(5,3,6) 119.9741 -DE/DX = 0.0 ! ! A28 A(5,3,10) 117.6779 -DE/DX = 0.0 ! ! A29 A(5,3,13) 83.1953 -DE/DX = 0.0 ! ! A30 A(5,3,15) 78.0471 -DE/DX = 0.0 ! ! A31 A(6,3,10) 98.5775 -DE/DX = 0.0 ! ! A32 A(6,3,13) 90.2173 -DE/DX = 0.0 ! ! A33 A(6,3,15) 132.0974 -DE/DX = 0.0 ! ! A34 A(10,3,13) 47.2886 -DE/DX = 0.0 ! ! A35 A(10,3,15) 41.3542 -DE/DX = 0.0 ! ! A36 A(13,3,15) 45.3121 -DE/DX = 0.0 ! ! A37 A(2,6,3) 109.1202 -DE/DX = 0.0 ! ! A38 A(3,6,7) 119.763 -DE/DX = 0.0 ! ! A39 A(3,6,8) 119.9761 -DE/DX = 0.0 ! ! A40 A(3,6,9) 98.5816 -DE/DX = 0.0 ! ! A41 A(3,6,11) 90.156 -DE/DX = 0.0 ! ! A42 A(3,6,16) 132.0465 -DE/DX = 0.0 ! ! A43 A(7,6,8) 115.1812 -DE/DX = 0.0 ! ! A44 A(7,6,9) 74.9408 -DE/DX = 0.0 ! ! A45 A(7,6,11) 119.1199 -DE/DX = 0.0 ! ! A46 A(7,6,16) 80.5196 -DE/DX = 0.0 ! ! A47 A(8,6,9) 117.6037 -DE/DX = 0.0 ! ! A48 A(8,6,11) 83.1714 -DE/DX = 0.0 ! ! A49 A(8,6,16) 77.9751 -DE/DX = 0.0 ! ! A50 A(9,6,11) 47.2716 -DE/DX = 0.0 ! ! A51 A(9,6,16) 41.3422 -DE/DX = 0.0 ! ! A52 A(11,6,16) 45.2953 -DE/DX = 0.0 ! ! A53 A(2,11,12) 118.8996 -DE/DX = 0.0 ! ! A54 A(2,11,13) 121.4958 -DE/DX = 0.0 ! ! A55 A(6,11,12) 121.0209 -DE/DX = 0.0 ! ! A56 A(6,11,13) 89.8158 -DE/DX = 0.0 ! ! A57 A(12,11,13) 118.2686 -DE/DX = 0.0 ! ! A58 A(1,13,11) 121.4594 -DE/DX = 0.0 ! ! A59 A(1,13,14) 118.9192 -DE/DX = 0.0 ! ! A60 A(3,13,11) 89.811 -DE/DX = 0.0 ! ! A61 A(3,13,14) 121.0001 -DE/DX = 0.0 ! ! A62 A(11,13,14) 118.2778 -DE/DX = 0.0 ! ! D1 D(4,1,13,11) -54.8323 -DE/DX = 0.0 ! ! D2 D(4,1,13,14) 111.7045 -DE/DX = 0.0 ! ! D3 D(5,1,13,11) -83.0283 -DE/DX = 0.0 ! ! D4 D(5,1,13,14) 83.5085 -DE/DX = 0.0 ! ! D5 D(10,1,13,11) 33.3697 -DE/DX = 0.0 ! ! D6 D(10,1,13,14) -160.0935 -DE/DX = 0.0 ! ! D7 D(15,1,13,11) -171.8885 -DE/DX = 0.0 ! ! D8 D(15,1,13,14) -5.3517 -DE/DX = 0.0 ! ! D9 D(7,2,11,12) -111.7936 -DE/DX = 0.0 ! ! D10 D(7,2,11,13) 54.7786 -DE/DX = 0.0 ! ! D11 D(8,2,11,12) -83.5485 -DE/DX = 0.0 ! ! D12 D(8,2,11,13) 83.0237 -DE/DX = 0.0 ! ! D13 D(9,2,11,12) 160.0827 -DE/DX = 0.0 ! ! D14 D(9,2,11,13) -33.3451 -DE/DX = 0.0 ! ! D15 D(16,2,11,12) 5.2863 -DE/DX = 0.0 ! ! D16 D(16,2,11,13) 171.8585 -DE/DX = 0.0 ! ! D17 D(1,3,6,2) -0.0466 -DE/DX = 0.0 ! ! D18 D(1,3,6,7) 102.6546 -DE/DX = 0.0 ! ! D19 D(1,3,6,8) -103.7512 -DE/DX = 0.0 ! ! D20 D(1,3,6,9) 25.1518 -DE/DX = 0.0 ! ! D21 D(1,3,6,11) -21.5498 -DE/DX = 0.0 ! ! D22 D(1,3,6,16) -2.4291 -DE/DX = 0.0 ! ! D23 D(4,3,6,2) -102.7581 -DE/DX = 0.0 ! ! D24 D(4,3,6,7) -0.0569 -DE/DX = 0.0 ! ! D25 D(4,3,6,8) 153.5373 -DE/DX = 0.0 ! ! D26 D(4,3,6,9) -77.5597 -DE/DX = 0.0 ! ! D27 D(4,3,6,11) -124.2613 -DE/DX = 0.0 ! ! D28 D(4,3,6,16) -105.1406 -DE/DX = 0.0 ! ! D29 D(5,3,6,2) 103.7596 -DE/DX = 0.0 ! ! D30 D(5,3,6,7) -153.5392 -DE/DX = 0.0 ! ! D31 D(5,3,6,8) 0.055 -DE/DX = 0.0 ! ! D32 D(5,3,6,9) 128.958 -DE/DX = 0.0 ! ! D33 D(5,3,6,11) 82.2564 -DE/DX = 0.0 ! ! D34 D(5,3,6,16) 101.3771 -DE/DX = 0.0 ! ! D35 D(10,3,6,2) -25.2373 -DE/DX = 0.0 ! ! D36 D(10,3,6,7) 77.4639 -DE/DX = 0.0 ! ! D37 D(10,3,6,8) -128.9419 -DE/DX = 0.0 ! ! D38 D(10,3,6,9) -0.0389 -DE/DX = 0.0 ! ! D39 D(10,3,6,11) -46.7405 -DE/DX = 0.0 ! ! D40 D(10,3,6,16) -27.6198 -DE/DX = 0.0 ! ! D41 D(13,3,6,2) 21.4947 -DE/DX = 0.0 ! ! D42 D(13,3,6,7) 124.196 -DE/DX = 0.0 ! ! D43 D(13,3,6,8) -82.2098 -DE/DX = 0.0 ! ! D44 D(13,3,6,9) 46.6932 -DE/DX = 0.0 ! ! D45 D(13,3,6,11) -0.0084 -DE/DX = 0.0 ! ! D46 D(13,3,6,16) 19.1122 -DE/DX = 0.0 ! ! D47 D(15,3,6,2) 2.2887 -DE/DX = 0.0 ! ! D48 D(15,3,6,7) 104.9899 -DE/DX = 0.0 ! ! D49 D(15,3,6,8) -101.4159 -DE/DX = 0.0 ! ! D50 D(15,3,6,9) 27.4871 -DE/DX = 0.0 ! ! D51 D(15,3,6,11) -19.2145 -DE/DX = 0.0 ! ! D52 D(15,3,6,16) -0.0938 -DE/DX = 0.0 ! ! D53 D(4,3,13,11) 124.7763 -DE/DX = 0.0 ! ! D54 D(4,3,13,14) -111.8079 -DE/DX = 0.0 ! ! D55 D(5,3,13,11) -120.162 -DE/DX = 0.0 ! ! D56 D(5,3,13,14) 3.2538 -DE/DX = 0.0 ! ! D57 D(6,3,13,11) 0.0171 -DE/DX = 0.0 ! ! D58 D(6,3,13,14) 123.4329 -DE/DX = 0.0 ! ! D59 D(10,3,13,11) 101.5238 -DE/DX = 0.0 ! ! D60 D(10,3,13,14) -135.0604 -DE/DX = 0.0 ! ! D61 D(15,3,13,11) 159.9367 -DE/DX = 0.0 ! ! D62 D(15,3,13,14) -76.6474 -DE/DX = 0.0 ! ! D63 D(3,6,11,12) -123.3989 -DE/DX = 0.0 ! ! D64 D(3,6,11,13) 0.0171 -DE/DX = 0.0 ! ! D65 D(7,6,11,12) 111.8679 -DE/DX = 0.0 ! ! D66 D(7,6,11,13) -124.7161 -DE/DX = 0.0 ! ! D67 D(8,6,11,12) -3.208 -DE/DX = 0.0 ! ! D68 D(8,6,11,13) 120.2081 -DE/DX = 0.0 ! ! D69 D(9,6,11,12) 135.0278 -DE/DX = 0.0 ! ! D70 D(9,6,11,13) -101.5561 -DE/DX = 0.0 ! ! D71 D(16,6,11,12) 76.6146 -DE/DX = 0.0 ! ! D72 D(16,6,11,13) -159.9694 -DE/DX = 0.0 ! ! D73 D(2,11,13,1) -0.0176 -DE/DX = 0.0 ! ! D74 D(2,11,13,3) -40.9716 -DE/DX = 0.0 ! ! D75 D(2,11,13,14) -166.6378 -DE/DX = 0.0 ! ! D76 D(6,11,13,1) 40.9457 -DE/DX = 0.0 ! ! D77 D(6,11,13,3) -0.0083 -DE/DX = 0.0 ! ! D78 D(6,11,13,14) -125.6745 -DE/DX = 0.0 ! ! D79 D(12,11,13,1) 166.6365 -DE/DX = 0.0 ! ! D80 D(12,11,13,3) 125.6824 -DE/DX = 0.0 ! ! D81 D(12,11,13,14) 0.0162 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427136 1.412507 0.494123 2 6 0 0.429009 -1.412536 0.493781 3 6 0 -1.529891 0.687393 -0.230446 4 1 0 -2.038058 1.220396 0.551004 5 1 0 -1.424595 1.222144 -1.152177 6 6 0 -1.529997 -0.688545 -0.230107 7 1 0 -2.037379 -1.221340 0.551969 8 1 0 -1.423903 -1.223786 -1.151434 9 1 0 0.124424 -1.044297 1.452002 10 1 0 0.123070 1.043466 1.452230 11 6 0 1.294133 -0.696467 -0.290649 12 1 0 1.829846 -1.205081 -1.070933 13 6 0 1.293562 0.697871 -0.290562 14 1 0 1.828578 1.207162 -1.070848 15 1 0 0.355756 2.478461 0.381256 16 1 0 0.358547 -2.478467 0.380090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.825044 0.000000 3 C 2.209241 2.961671 0.000000 4 H 2.473322 3.608604 1.073774 0.000000 5 H 2.485045 3.617536 1.070810 1.810294 0.000000 6 C 2.961300 2.210403 1.375938 2.124221 2.124160 7 H 3.607538 2.474472 2.124377 2.441736 3.041419 8 H 3.617215 2.485084 2.124160 3.041300 2.445930 9 H 2.654252 1.070775 2.926797 3.258368 3.783908 10 H 1.070802 2.654085 2.385470 2.348188 3.034819 11 C 2.411498 1.369863 3.145442 3.935256 3.437264 12 H 3.356898 2.110382 3.946607 4.845028 4.060715 13 C 1.370084 2.411735 2.824112 3.475767 2.899245 14 H 2.110768 3.357034 3.500821 4.193024 3.254224 15 H 1.074287 3.893313 2.671660 2.709592 2.664470 16 H 3.893249 1.074290 3.736525 4.410727 4.384285 6 7 8 9 10 6 C 0.000000 7 H 1.073755 0.000000 8 H 1.070786 1.810508 0.000000 9 H 2.386034 2.348360 3.034372 0.000000 10 H 2.926218 3.256894 3.783203 2.087763 0.000000 11 C 2.824790 3.476272 2.899437 2.127449 2.726973 12 H 3.501763 4.193984 3.254798 3.049511 3.786212 13 C 3.146155 3.935530 3.437802 2.727373 2.127630 14 H 3.947224 4.845284 4.061359 3.786553 3.049832 15 H 3.736276 4.409622 4.384399 3.689151 1.805641 16 H 2.672594 2.711157 2.664004 1.805728 3.689030 11 12 13 14 15 11 C 0.000000 12 H 1.074486 0.000000 13 C 1.394338 2.125513 0.000000 14 H 2.125593 2.412243 1.074461 0.000000 15 H 3.378191 4.224959 2.121632 2.427759 0.000000 16 H 2.121494 2.427283 3.378335 4.224935 4.956929 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 -0.427136 -1.412507 0.494123 2 6 0 -0.429009 1.412536 0.493781 3 6 0 1.529891 -0.687394 -0.230446 4 1 0 2.038058 -1.220397 0.551004 5 1 0 1.424595 -1.222145 -1.152177 6 6 0 1.529997 0.688544 -0.230107 7 1 0 2.037379 1.221339 0.551969 8 1 0 1.423903 1.223785 -1.151434 9 1 0 -0.124424 1.044297 1.452002 10 1 0 -0.123070 -1.043466 1.452230 11 6 0 -1.294133 0.696467 -0.290649 12 1 0 -1.829846 1.205081 -1.070933 13 6 0 -1.293562 -0.697871 -0.290562 14 1 0 -1.828578 -1.207162 -1.070848 15 1 0 -0.355757 -2.478461 0.381256 16 1 0 -0.358546 2.478467 0.380090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454696 3.6234524 2.3542322 1|1|UNPC-CHWS-266|FTS|RHF|3-21G|C6H10|MF2310|12-Mar-2013|0||# opt=(cal cfc,ts,modredundant,noeigen) hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,0.427136,1.412507,0.494123|C,0.429009,-1.412536,0.493781 |C,-1.529891,0.687393,-0.230446|H,-2.038058,1.220396,0.551004|H,-1.424 595,1.222144,-1.152177|C,-1.529997,-0.688545,-0.230107|H,-2.037379,-1. 22134,0.551969|H,-1.423903,-1.223786,-1.151434|H,0.124424,-1.044297,1. 452002|H,0.12307,1.043466,1.45223|C,1.294133,-0.696467,-0.290649|H,1.8 29846,-1.205081,-1.070933|C,1.293562,0.697871,-0.290562|H,1.828578,1.2 07162,-1.070848|H,0.355756,2.478461,0.381256|H,0.358547,-2.478467,0.38 009||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6032084|RMSD=6.848e-00 9|RMSF=5.589e-005|Dipole=-0.2249419,0.0000674,0.0253578|Polar=0.,0.,0. ,0.,0.,0.|Quadrupole=-2.862048,2.0144919,0.8475561,-0.0020178,-2.32746 47,-0.0009447|PG=C01 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:48:04 2013.