Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\IRC2_100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) hf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,13=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=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=100,44=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; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72987 1.09021 -0.26234 H 1.20515 2.01866 0.04283 H 0.72512 1.0667 -1.34696 C 1.51906 -0.07565 0.27776 H 1.61508 -0.10812 1.35034 C 2.06714 -1.02129 -0.45489 H 2.61497 -1.83249 -0.01457 H 1.98806 -1.02641 -1.52692 C -0.73127 1.08927 0.26233 H -1.20774 2.01711 -0.04285 H -0.72649 1.06579 1.34695 C -1.51896 -0.0776 -0.27776 H -1.61494 -0.11021 -1.35034 C -2.06583 -1.02394 0.4549 H -2.61261 -1.83585 0.01459 H -1.98674 -1.02894 1.52693 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 = Forward Maximum points per path = 100 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ 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 0.729874 1.090206 -0.262342 2 1 0 1.205147 2.018661 0.042829 3 1 0 0.725121 1.066704 -1.346964 4 6 0 1.519060 -0.075649 0.277757 5 1 0 1.615083 -0.108122 1.350338 6 6 0 2.067141 -1.021292 -0.454887 7 1 0 2.614967 -1.832494 -0.014567 8 1 0 1.988055 -1.026410 -1.526920 9 6 0 -0.731272 1.089271 0.262330 10 1 0 -1.207735 2.017113 -0.042853 11 1 0 -0.726489 1.065788 1.346952 12 6 0 -1.518961 -0.077601 -0.277756 13 1 0 -1.614943 -0.110209 -1.350337 14 6 0 -2.065829 -1.023937 0.454899 15 1 0 -2.612614 -1.835847 0.014588 16 1 0 -1.986737 -1.028942 1.526932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.084887 1.751620 0.000000 4 C 1.507892 2.130696 2.138931 0.000000 5 H 2.195523 2.529987 3.073709 1.077360 0.000000 6 C 2.506747 3.198761 2.637527 1.315827 2.072938 7 H 3.486710 4.101497 3.708389 2.091165 2.415821 8 H 2.768075 3.514188 2.451227 2.093027 3.043185 9 C 1.552491 2.159089 2.170580 2.534023 2.850069 10 H 2.159088 2.414403 2.517919 3.452225 3.798145 11 H 2.170580 2.517920 3.060124 2.736521 2.619358 12 C 2.534022 3.452224 2.736520 3.088393 3.531834 13 H 2.850069 3.798145 2.619358 3.531835 4.210311 14 C 3.577707 4.486255 3.925161 3.712420 3.897389 15 H 4.450922 5.425249 4.628077 4.498698 4.758433 16 H 3.882302 4.656025 4.472716 3.841851 3.721855 6 7 8 9 10 6 C 0.000000 7 H 1.073333 0.000000 8 H 1.074958 1.824829 0.000000 9 C 3.577708 4.450921 3.882301 0.000000 10 H 4.486256 5.425249 4.656024 1.086759 0.000000 11 H 3.925162 4.628077 4.472715 1.084887 1.751621 12 C 3.712419 4.498697 3.841850 1.507892 2.130697 13 H 3.897390 4.758433 3.721854 2.195523 2.529986 14 C 4.231921 4.773260 4.512382 2.506746 3.198760 15 H 4.773260 5.227663 4.919105 3.486709 4.101498 16 H 4.512382 4.919105 5.012483 2.768075 3.514188 11 12 13 14 15 11 H 0.000000 12 C 2.138931 0.000000 13 H 3.073709 1.077361 0.000000 14 C 2.637526 1.315827 2.072939 0.000000 15 H 3.708389 2.091165 2.415822 1.073334 0.000000 16 H 2.451227 2.093027 3.043186 1.074958 1.824829 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5327721 2.2747779 1.8233672 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2352499408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722877. 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. SCF Done: E(RHF) = -231.691578907 A.U. after 11 cycles NFock= 11 Conv=0.45D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.58D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77845 1.97616 2.18224 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.387636 0.391173 0.268844 -0.041344 -0.078619 2 H 0.387636 0.504488 -0.023300 -0.048455 -0.000441 0.000915 3 H 0.391173 -0.023300 0.500306 -0.049950 0.002264 0.001887 4 C 0.268844 -0.048455 -0.049950 5.267895 0.398271 0.548312 5 H -0.041344 -0.000441 0.002264 0.398271 0.462423 -0.040426 6 C -0.078619 0.000915 0.001887 0.548312 -0.040426 5.185863 7 H 0.002621 -0.000063 0.000054 -0.051179 -0.002170 0.396278 8 H -0.002003 0.000067 0.002350 -0.054759 0.002328 0.399826 9 C 0.246646 -0.044728 -0.041275 -0.091708 -0.000211 0.000742 10 H -0.044728 -0.001539 -0.000989 0.003914 -0.000032 -0.000048 11 H -0.041275 -0.000989 0.002894 -0.001501 0.001932 0.000118 12 C -0.091708 0.003914 -0.001501 0.001075 0.000144 0.000818 13 H -0.000211 -0.000032 0.001932 0.000144 0.000013 0.000025 14 C 0.000742 -0.000048 0.000118 0.000818 0.000025 -0.000011 15 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000009 16 H -0.000006 0.000000 0.000006 0.000060 0.000032 0.000002 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246646 -0.044728 -0.041275 -0.091708 2 H -0.000063 0.000067 -0.044728 -0.001539 -0.000989 0.003914 3 H 0.000054 0.002350 -0.041275 -0.000989 0.002894 -0.001501 4 C -0.051179 -0.054759 -0.091708 0.003914 -0.001501 0.001075 5 H -0.002170 0.002328 -0.000211 -0.000032 0.001932 0.000144 6 C 0.396278 0.399826 0.000742 -0.000048 0.000118 0.000818 7 H 0.467699 -0.021811 -0.000071 0.000001 0.000000 0.000007 8 H -0.021811 0.471517 -0.000006 0.000000 0.000006 0.000060 9 C -0.000071 -0.000006 5.459646 0.387636 0.391173 0.268843 10 H 0.000001 0.000000 0.387636 0.504488 -0.023300 -0.048455 11 H 0.000000 0.000006 0.391173 -0.023300 0.500306 -0.049950 12 C 0.000007 0.000060 0.268843 -0.048455 -0.049950 5.267895 13 H 0.000000 0.000032 -0.041344 -0.000441 0.002264 0.398271 14 C 0.000009 0.000002 -0.078620 0.000915 0.001887 0.548312 15 H 0.000000 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000000 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C -0.000211 0.000742 -0.000071 -0.000006 2 H -0.000032 -0.000048 0.000001 0.000000 3 H 0.001932 0.000118 0.000000 0.000006 4 C 0.000144 0.000818 0.000007 0.000060 5 H 0.000013 0.000025 0.000000 0.000032 6 C 0.000025 -0.000011 0.000009 0.000002 7 H 0.000000 0.000009 0.000000 0.000000 8 H 0.000032 0.000002 0.000000 0.000000 9 C -0.041344 -0.078620 0.002621 -0.002003 10 H -0.000441 0.000915 -0.000063 0.000067 11 H 0.002264 0.001887 0.000054 0.002350 12 C 0.398271 0.548312 -0.051179 -0.054759 13 H 0.462423 -0.040426 -0.002170 0.002328 14 C -0.040426 5.185863 0.396277 0.399826 15 H -0.002170 0.396277 0.467699 -0.021811 16 H 0.002328 0.399826 -0.021811 0.471516 Mulliken charges: 1 1 C -0.457340 2 H 0.222576 3 H 0.214033 4 C -0.191789 5 H 0.217192 6 C -0.415690 7 H 0.208625 8 H 0.202392 9 C -0.457340 10 H 0.222575 11 H 0.214034 12 C -0.191789 13 H 0.217192 14 C -0.415689 15 H 0.208625 16 H 0.202392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025403 6 C -0.004672 9 C -0.020731 12 C 0.025403 14 C -0.004672 APT charges: 1 1 C -0.914512 2 H 0.501430 3 H 0.382132 4 C -0.480143 5 H 0.423342 6 C -0.903155 7 H 0.595985 8 H 0.394920 9 C -0.914512 10 H 0.501430 11 H 0.382133 12 C -0.480143 13 H 0.423343 14 C -0.903155 15 H 0.595984 16 H 0.394921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030949 4 C -0.056801 6 C 0.087750 9 C -0.030950 12 C -0.056800 14 C 0.087750 Electronic spatial extent (au): = 723.7055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1943 ZZ= -36.3209 XY= -0.0024 XZ= 0.5884 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6267 ZZ= 2.5000 XY= -0.0024 XZ= 0.5884 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0148 YYY= 0.6046 ZZZ= 0.0000 XYY= -0.0102 XXY= -7.6819 XXZ= -0.0012 XZZ= 0.0007 YZZ= -1.1671 YYZ= 0.0012 XYZ= 0.9348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1926 YYYY= -258.7900 ZZZZ= -99.8236 XXXY= -0.1825 XXXZ= 38.0186 YYYX= -0.0873 YYYZ= 0.0226 ZZZX= 28.6829 ZZZY= 0.0189 XXYY= -131.7676 XXZZ= -117.7571 YYZZ= -63.0247 XXYZ= 0.0097 YYXZ= 11.5326 ZZXY= -0.0351 N-N= 2.192352499408D+02 E-N=-9.767317824964D+02 KE= 2.312753310249D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.613 -0.010 52.553 -4.474 -0.003 52.013 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017137 -0.000000708 0.000031230 2 1 -0.000014936 -0.000029388 0.000000647 3 1 0.000009093 0.000001685 0.000039768 4 6 0.000154551 -0.000369873 -0.000098815 5 1 -0.000028149 -0.000063938 -0.000328730 6 6 0.000027152 0.000378451 -0.000027940 7 1 0.000012577 0.000007544 -0.000028856 8 1 0.000039598 0.000076217 0.000340125 9 6 -0.000016954 0.000000416 -0.000031675 10 1 0.000015050 -0.000029911 -0.000000333 11 1 -0.000009139 0.000001684 -0.000039608 12 6 -0.000154206 -0.000369882 0.000098365 13 1 0.000028336 -0.000063940 0.000329053 14 6 -0.000028134 0.000377374 0.000027760 15 1 -0.000012338 0.000008007 0.000029083 16 1 -0.000039639 0.000076262 -0.000340074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378451 RMS 0.000152196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: NO IMAGINARY FREQUENCIES AT TS! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1559 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. 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 0.730303 1.088471 -0.260793 2 1 0 1.205684 2.015641 0.048260 3 1 0 0.727917 1.068473 -1.345518 4 6 0 1.518008 -0.079548 0.276923 5 1 0 1.603410 -0.121279 1.350164 6 6 0 2.077862 -1.015997 -0.458820 7 1 0 2.624947 -1.828695 -0.020347 8 1 0 2.009739 -1.011676 -1.531717 9 6 0 -0.731699 1.087536 0.260781 10 1 0 -1.208269 2.014093 -0.048285 11 1 0 -0.729287 1.067554 1.345506 12 6 0 -1.517904 -0.081499 -0.276922 13 1 0 -1.603254 -0.123351 -1.350163 14 6 0 -2.076557 -1.018655 0.458832 15 1 0 -2.622599 -1.832060 0.020368 16 1 0 -2.008440 -1.014236 1.531729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086805 0.000000 3 H 1.084912 1.751573 0.000000 4 C 1.507941 2.130646 2.138811 0.000000 5 H 2.195676 2.533687 3.073874 1.077442 0.000000 6 C 2.506774 3.195098 2.636968 1.315937 2.073173 7 H 3.486739 4.098528 3.707882 2.091219 2.416011 8 H 2.768180 3.508202 2.450461 2.093284 3.043542 9 C 1.552254 2.158703 2.170493 2.534468 2.846177 10 H 2.158702 2.415883 2.515119 3.452778 3.797500 11 H 2.170493 2.515120 3.060238 2.740082 2.618171 12 C 2.534468 3.452778 2.740081 3.086018 3.520169 13 H 2.846177 3.797500 2.618171 3.520170 4.192190 14 C 3.582779 4.488723 3.934063 3.719665 3.891261 15 H 4.455391 5.427831 4.637316 4.503526 4.749135 16 H 3.890402 4.659552 4.483734 3.857980 3.725023 6 7 8 9 10 6 C 0.000000 7 H 1.073331 0.000000 8 H 1.075066 1.824894 0.000000 9 C 3.582779 4.455391 3.890401 0.000000 10 H 4.488723 5.427830 4.659552 1.086806 0.000000 11 H 3.934064 4.637316 4.483734 1.084912 1.751574 12 C 3.719665 4.503526 3.857980 1.507941 2.130646 13 H 3.891262 4.749136 3.725023 2.195676 2.533686 14 C 4.254560 4.794780 4.545343 2.506772 3.195098 15 H 4.794780 5.247706 4.953843 3.486738 4.098529 16 H 4.545344 4.953843 5.052769 2.768179 3.508203 11 12 13 14 15 11 H 0.000000 12 C 2.138811 0.000000 13 H 3.073874 1.077442 0.000000 14 C 2.636967 1.315936 2.073173 0.000000 15 H 3.707881 2.091220 2.416011 1.073332 0.000000 16 H 2.450461 2.093285 3.043542 1.075066 1.824894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5599691 2.2615678 1.8176227 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1497713613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jx1011\Desktop\IRC2_100.chk" B after Tr= 0.000000 0.000168 0.000000 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722765. 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. SCF Done: E(RHF) = -231.691599411 A.U. after 10 cycles NFock= 10 Conv=0.12D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698656. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.36D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016845 0.000010111 0.000024623 2 1 -0.000017967 -0.000033111 -0.000002641 3 1 0.000008815 0.000000924 0.000046197 4 6 0.000203720 -0.000427927 -0.000122724 5 1 -0.000023682 -0.000068604 -0.000400514 6 6 -0.000050384 0.000429195 0.000001157 7 1 0.000009740 0.000006853 -0.000030378 8 1 0.000031453 0.000082523 0.000417616 9 6 -0.000016675 0.000011235 -0.000025067 10 1 0.000018086 -0.000033629 0.000002955 11 1 -0.000008860 0.000000923 -0.000046036 12 6 -0.000203300 -0.000427997 0.000122275 13 1 0.000023875 -0.000068611 0.000400835 14 6 0.000049336 0.000428217 -0.000001338 15 1 -0.000009499 0.000007320 0.000030605 16 1 -0.000031503 0.000082577 -0.000417564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429195 RMS 0.000180230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000081 at pt 63 Maximum DWI gradient std dev = 0.198624043 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.15367 NET REACTION COORDINATE UP TO THIS POINT = 0.15367 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001276 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.691579 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00002 0.15367 -------------------------------------------------------------------------- Total number of points: 1 Total number of gradient calculations: 2 Total number of Hessian calculations: 2 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 0.730303 1.088471 -0.260793 2 1 0 1.205684 2.015641 0.048260 3 1 0 0.727917 1.068473 -1.345518 4 6 0 1.518008 -0.079548 0.276923 5 1 0 1.603410 -0.121279 1.350164 6 6 0 2.077862 -1.015997 -0.458820 7 1 0 2.624947 -1.828695 -0.020347 8 1 0 2.009739 -1.011676 -1.531717 9 6 0 -0.731699 1.087536 0.260781 10 1 0 -1.208269 2.014093 -0.048285 11 1 0 -0.729287 1.067554 1.345506 12 6 0 -1.517904 -0.081499 -0.276922 13 1 0 -1.603254 -0.123351 -1.350163 14 6 0 -2.076557 -1.018655 0.458832 15 1 0 -2.622599 -1.832060 0.020368 16 1 0 -2.008440 -1.014236 1.531729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086805 0.000000 3 H 1.084912 1.751573 0.000000 4 C 1.507941 2.130646 2.138811 0.000000 5 H 2.195676 2.533687 3.073874 1.077442 0.000000 6 C 2.506774 3.195098 2.636968 1.315937 2.073173 7 H 3.486739 4.098528 3.707882 2.091219 2.416011 8 H 2.768180 3.508202 2.450461 2.093284 3.043542 9 C 1.552254 2.158703 2.170493 2.534468 2.846177 10 H 2.158702 2.415883 2.515119 3.452778 3.797500 11 H 2.170493 2.515120 3.060238 2.740082 2.618171 12 C 2.534468 3.452778 2.740081 3.086018 3.520169 13 H 2.846177 3.797500 2.618171 3.520170 4.192190 14 C 3.582779 4.488723 3.934063 3.719665 3.891261 15 H 4.455391 5.427831 4.637316 4.503526 4.749135 16 H 3.890402 4.659552 4.483734 3.857980 3.725023 6 7 8 9 10 6 C 0.000000 7 H 1.073331 0.000000 8 H 1.075066 1.824894 0.000000 9 C 3.582779 4.455391 3.890401 0.000000 10 H 4.488723 5.427830 4.659552 1.086806 0.000000 11 H 3.934064 4.637316 4.483734 1.084912 1.751574 12 C 3.719665 4.503526 3.857980 1.507941 2.130646 13 H 3.891262 4.749136 3.725023 2.195676 2.533686 14 C 4.254560 4.794780 4.545343 2.506772 3.195098 15 H 4.794780 5.247706 4.953843 3.486738 4.098529 16 H 4.545344 4.953843 5.052769 2.768179 3.508203 11 12 13 14 15 11 H 0.000000 12 C 2.138811 0.000000 13 H 3.073874 1.077442 0.000000 14 C 2.636967 1.315936 2.073173 0.000000 15 H 3.707881 2.091220 2.416011 1.073332 0.000000 16 H 2.450461 2.093285 3.043542 1.075066 1.824894 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5599691 2.2615678 1.8176227 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16966 -11.16942 -11.16862 -11.16842 -11.15426 Alpha occ. eigenvalues -- -11.15425 -1.09880 -1.04759 -0.97669 -0.86523 Alpha occ. eigenvalues -- -0.75741 -0.75500 -0.64788 -0.63607 -0.60040 Alpha occ. eigenvalues -- -0.59561 -0.55564 -0.52032 -0.50172 -0.47264 Alpha occ. eigenvalues -- -0.46657 -0.36017 -0.35709 Alpha virt. eigenvalues -- 0.19277 0.19328 0.28421 0.28953 0.30618 Alpha virt. eigenvalues -- 0.32694 0.33142 0.35936 0.36258 0.37610 Alpha virt. eigenvalues -- 0.38430 0.38652 0.43725 0.50284 0.52776 Alpha virt. eigenvalues -- 0.59454 0.61904 0.84887 0.89889 0.93246 Alpha virt. eigenvalues -- 0.94388 0.95000 1.01853 1.02669 1.05401 Alpha virt. eigenvalues -- 1.08894 1.09167 1.11873 1.12260 1.14761 Alpha virt. eigenvalues -- 1.19774 1.22857 1.28109 1.30636 1.34591 Alpha virt. eigenvalues -- 1.34973 1.37113 1.40142 1.40346 1.44185 Alpha virt. eigenvalues -- 1.46272 1.48906 1.62456 1.62975 1.66555 Alpha virt. eigenvalues -- 1.71790 1.77714 1.97620 2.18331 2.27363 Alpha virt. eigenvalues -- 2.48358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459585 0.387640 0.391173 0.268568 -0.041346 -0.078551 2 H 0.387640 0.504431 -0.023288 -0.048520 -0.000402 0.000863 3 H 0.391173 -0.023288 0.500407 -0.050024 0.002264 0.001899 4 C 0.268568 -0.048520 -0.050024 5.267615 0.398226 0.548441 5 H -0.041346 -0.000402 0.002264 0.398226 0.462285 -0.040366 6 C -0.078551 0.000863 0.001899 0.548441 -0.040366 5.186074 7 H 0.002622 -0.000063 0.000054 -0.051175 -0.002168 0.396276 8 H -0.001996 0.000068 0.002351 -0.054766 0.002325 0.399819 9 C 0.246859 -0.044781 -0.041261 -0.091525 -0.000234 0.000756 10 H -0.044781 -0.001525 -0.001026 0.003915 -0.000031 -0.000048 11 H -0.041261 -0.001026 0.002896 -0.001470 0.001939 0.000112 12 C -0.091525 0.003915 -0.001470 0.001207 0.000148 0.000802 13 H -0.000234 -0.000031 0.001939 0.000148 0.000013 0.000029 14 C 0.000756 -0.000048 0.000112 0.000802 0.000029 -0.000024 15 H -0.000071 0.000001 0.000000 0.000007 0.000000 0.000008 16 H -0.000005 0.000000 0.000005 0.000054 0.000032 0.000001 7 8 9 10 11 12 1 C 0.002622 -0.001996 0.246859 -0.044781 -0.041261 -0.091525 2 H -0.000063 0.000068 -0.044781 -0.001525 -0.001026 0.003915 3 H 0.000054 0.002351 -0.041261 -0.001026 0.002896 -0.001470 4 C -0.051175 -0.054766 -0.091525 0.003915 -0.001470 0.001207 5 H -0.002168 0.002325 -0.000234 -0.000031 0.001939 0.000148 6 C 0.396276 0.399819 0.000756 -0.000048 0.000112 0.000802 7 H 0.467643 -0.021814 -0.000071 0.000001 0.000000 0.000007 8 H -0.021814 0.471600 -0.000005 0.000000 0.000005 0.000054 9 C -0.000071 -0.000005 5.459585 0.387640 0.391173 0.268568 10 H 0.000001 0.000000 0.387640 0.504431 -0.023288 -0.048520 11 H 0.000000 0.000005 0.391173 -0.023288 0.500406 -0.050024 12 C 0.000007 0.000054 0.268568 -0.048520 -0.050024 5.267615 13 H 0.000000 0.000032 -0.041346 -0.000402 0.002264 0.398226 14 C 0.000008 0.000001 -0.078552 0.000863 0.001899 0.548441 15 H 0.000000 0.000000 0.002622 -0.000063 0.000054 -0.051175 16 H 0.000000 0.000000 -0.001996 0.000068 0.002351 -0.054766 13 14 15 16 1 C -0.000234 0.000756 -0.000071 -0.000005 2 H -0.000031 -0.000048 0.000001 0.000000 3 H 0.001939 0.000112 0.000000 0.000005 4 C 0.000148 0.000802 0.000007 0.000054 5 H 0.000013 0.000029 0.000000 0.000032 6 C 0.000029 -0.000024 0.000008 0.000001 7 H 0.000000 0.000008 0.000000 0.000000 8 H 0.000032 0.000001 0.000000 0.000000 9 C -0.041346 -0.078552 0.002622 -0.001996 10 H -0.000402 0.000863 -0.000063 0.000068 11 H 0.002264 0.001899 0.000054 0.002351 12 C 0.398226 0.548441 -0.051175 -0.054766 13 H 0.462285 -0.040366 -0.002168 0.002325 14 C -0.040366 5.186074 0.396276 0.399819 15 H -0.002168 0.396276 0.467643 -0.021814 16 H 0.002325 0.399819 -0.021814 0.471600 Mulliken charges: 1 1 C -0.457433 2 H 0.222767 3 H 0.213969 4 C -0.191501 5 H 0.217285 6 C -0.416091 7 H 0.208679 8 H 0.202326 9 C -0.457433 10 H 0.222767 11 H 0.213969 12 C -0.191501 13 H 0.217285 14 C -0.416091 15 H 0.208679 16 H 0.202326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020697 4 C 0.025784 6 C -0.005086 9 C -0.020698 12 C 0.025784 14 C -0.005086 APT charges: 1 1 C -0.914379 2 H 0.501237 3 H 0.382419 4 C -0.479495 5 H 0.421249 6 C -0.904354 7 H 0.596062 8 H 0.397260 9 C -0.914379 10 H 0.501237 11 H 0.382419 12 C -0.479495 13 H 0.421249 14 C -0.904355 15 H 0.596062 16 H 0.397261 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030723 4 C -0.058246 6 C 0.088969 9 C -0.030723 12 C -0.058246 14 C 0.088969 Electronic spatial extent (au): = 725.4938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3658 Z= 0.0000 Tot= 0.3658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9317 YY= -38.2261 ZZ= -36.3105 XY= -0.0024 XZ= 0.5246 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1089 YY= 0.5967 ZZ= 2.5123 XY= -0.0024 XZ= 0.5246 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0150 YYY= 0.6538 ZZZ= 0.0000 XYY= -0.0104 XXY= -7.7846 XXZ= -0.0011 XZZ= 0.0007 YZZ= -1.1568 YYZ= 0.0012 XYZ= 0.9095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -683.7399 YYYY= -257.6176 ZZZZ= -99.9976 XXXY= -0.1841 XXXZ= 38.0892 YYYX= -0.0888 YYYZ= 0.0232 ZZZX= 29.2082 ZZZY= 0.0192 XXYY= -132.1195 XXZZ= -118.2434 YYZZ= -62.9029 XXYZ= 0.0093 YYXZ= 11.8443 ZZXY= -0.0355 N-N= 2.191497713613D+02 E-N=-9.765576718267D+02 KE= 2.312738946414D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.829 -0.010 52.244 -4.817 -0.003 52.109 This type of calculation cannot be archived. THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:16:26 2013.