Entering Link 1 = C:\G09W\l1.exe PID= 4368. 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\ll4310\Desktop\Module 3 Third year labs\Boat\boat irc\boat _backward_input.chk ---------------------------------------------------------------- # irc=(reverse,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=2,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=2,42=50,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=2,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.69167 1.00442 1.0701 C -0.37149 0.18233 1.38995 C -0.37149 -1.16156 1.07015 C -0.37149 -1.16156 -1.07015 C -0.37149 0.18233 -1.38995 C 0.69167 1.00442 -1.0701 H 0.6302 2.05654 1.27652 H -1.32467 0.6502 1.56644 H -1.32467 0.6502 -1.56644 H 1.68633 0.59951 -1.09672 H 0.6302 2.05654 -1.27652 H 1.68633 0.59951 1.09672 H -1.24135 -1.75664 1.27645 H 0.5573 -1.70068 1.09621 H 0.5573 -1.70068 -1.09621 H -1.24135 -1.75664 -1.27645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691672 1.004417 1.070103 2 6 0 -0.371487 0.182325 1.389945 3 6 0 -0.371487 -1.161562 1.070154 4 6 0 -0.371487 -1.161562 -1.070154 5 6 0 -0.371487 0.182325 -1.389945 6 6 0 0.691672 1.004417 -1.070103 7 1 0 0.630196 2.056536 1.276518 8 1 0 -1.324667 0.650197 1.566440 9 1 0 -1.324667 0.650197 -1.566440 10 1 0 1.686329 0.599510 -1.096716 11 1 0 0.630196 2.056536 -1.276518 12 1 0 1.686329 0.599510 1.096716 13 1 0 -1.241346 -1.756643 1.276450 14 1 0 0.557302 -1.700681 1.096211 15 1 0 0.557302 -1.700681 -1.096211 16 1 0 -1.241346 -1.756643 -1.276450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381463 0.000000 3 C 2.412835 1.381412 0.000000 4 C 3.225286 2.803234 2.140308 0.000000 5 C 2.803209 2.779890 2.803234 1.381412 0.000000 6 C 2.140206 2.803209 3.225286 2.412835 1.381463 7 H 1.073937 2.128122 3.376701 4.106871 3.409701 8 H 2.106524 1.076386 2.106495 3.338061 3.141285 9 H 3.338031 3.141285 3.338061 2.106495 1.076386 10 H 2.418346 3.254556 3.468617 2.708632 2.120055 11 H 2.572424 3.409701 4.106871 3.376701 2.128122 12 H 1.074244 2.120055 2.708632 3.468617 3.254556 13 H 3.376772 2.128176 1.073934 2.572416 3.409679 14 H 2.708559 2.120057 1.074233 2.417940 3.254125 15 H 3.468217 3.254125 2.417940 1.074233 2.120057 16 H 4.106863 3.409679 2.572416 1.073934 2.128176 6 7 8 9 10 6 C 0.000000 7 H 2.572424 0.000000 8 H 3.338031 2.425558 0.000000 9 H 2.106524 3.725814 3.132880 0.000000 10 H 1.074244 2.978352 4.020083 3.047836 0.000000 11 H 1.073937 2.553036 3.725814 2.425558 1.808499 12 H 2.418346 1.808499 3.047836 4.020083 2.193432 13 H 4.106863 4.247706 2.425678 3.725835 4.444621 14 H 3.468217 3.762247 3.047876 4.019720 3.372612 15 H 2.708559 4.444304 4.019720 3.047876 2.562339 16 H 3.376772 4.955870 3.725835 2.425678 3.762319 11 12 13 14 15 11 H 0.000000 12 H 2.978352 0.000000 13 H 4.955870 3.762319 0.000000 14 H 4.444304 2.562339 1.808522 0.000000 15 H 3.762247 3.372612 2.977883 2.192422 0.000000 16 H 4.247706 4.444621 2.552900 2.977883 1.808522 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Rotational constants (GHZ): 4.5347968 3.7580660 2.3798375