Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4664. 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\IRC3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=50,recalc=1,calcfc) hf/3-21g geom=connectivit y ---------------------------------------------------------------------- 1/10=4,18=10,22=1,38=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=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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=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=1,18=20,25=1/1,2,3,16; 1/18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12836 0.76471 1.07457 H 0.2804 1.18102 1.99167 H -1.19675 0.95351 1.07921 C 0.51031 1.44584 -0.10996 H 1.57044 1.28889 -0.21502 C -0.12836 2.19126 -0.98598 H 0.37807 2.65523 -1.81072 H -1.18621 2.36719 -0.91698 C 0.12836 -0.76471 1.07457 H -0.2804 -1.18102 1.99167 H 1.19675 -0.95351 1.07921 C -0.51031 -1.44584 -0.10996 H -1.57044 -1.28889 -0.21502 C 0.12836 -2.19126 -0.98598 H -0.37807 -2.65523 -1.81072 H 1.18621 -2.36719 -0.91698 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 = 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 = 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 -0.128362 0.764712 1.074571 2 1 0 0.280402 1.181023 1.991672 3 1 0 -1.196745 0.953509 1.079212 4 6 0 0.510307 1.445840 -0.109956 5 1 0 1.570442 1.288887 -0.215015 6 6 0 -0.128362 2.191260 -0.985977 7 1 0 0.378069 2.655231 -1.810717 8 1 0 -1.186207 2.367191 -0.916982 9 6 0 0.128362 -0.764712 1.074571 10 1 0 -0.280402 -1.181023 1.991672 11 1 0 1.196745 -0.953509 1.079212 12 6 0 -0.510307 -1.445840 -0.109956 13 1 0 -1.570442 -1.288887 -0.215015 14 6 0 0.128362 -2.191260 -0.985977 15 1 0 -0.378069 -2.655231 -1.810717 16 1 0 1.186207 -2.367191 -0.916982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084946 1.751088 0.000000 4 C 1.508290 2.130686 2.137881 0.000000 5 H 2.196298 2.558379 3.073244 1.076828 0.000000 6 C 2.506172 3.170814 2.634099 1.315660 2.072340 7 H 3.486463 4.079337 3.705076 2.091101 2.415557 8 H 2.766452 3.466728 2.446099 2.092448 3.042139 9 C 1.550821 2.156403 2.169842 2.536834 2.821329 10 H 2.156403 2.427707 2.495695 3.455788 3.794146 11 H 2.169842 2.495695 3.060312 2.764452 2.615915 12 C 2.536834 3.455788 2.764452 3.066507 3.437919 13 H 2.821329 3.794146 2.615915 3.437919 4.063259 14 C 3.612414 4.501311 3.988795 3.760557 3.845179 15 H 4.481434 5.441378 4.695202 4.527757 4.679640 16 H 3.937409 4.676598 4.548659 3.955672 3.742633 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.612414 4.481434 3.937409 0.000000 10 H 4.501311 5.441378 4.676598 1.086958 0.000000 11 H 3.988795 4.695202 4.548659 1.084946 1.751088 12 C 3.760557 4.527757 3.955672 1.508290 2.130686 13 H 3.845179 4.679640 3.742633 2.196298 2.558379 14 C 4.390033 4.922502 4.744716 2.506172 3.170814 15 H 4.922502 5.364024 5.164937 3.486463 4.079337 16 H 4.744716 5.164937 5.295538 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 3.073244 1.076828 0.000000 14 C 2.634099 1.315660 2.072340 0.000000 15 H 3.705076 2.091101 2.415557 1.073284 0.000000 16 H 2.446099 2.092448 3.042139 1.074592 1.824469 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): 5.7446579 2.1866104 1.7839109 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 218.7382968894 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= 8.78D-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=4722847. 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) = -231.691667021 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=4698766. 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= 4.37D-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= 1.24D-03 8.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.59D-05 7.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.72D-08 5.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-10 3.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.94D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458653 0.387702 0.391223 0.267077 -0.041260 -0.078349 2 H 0.387702 0.503809 -0.023223 -0.048813 -0.000154 0.000533 3 H 0.391223 -0.023223 0.501006 -0.050528 0.002267 0.001954 4 C 0.267077 -0.048813 -0.050528 5.266748 0.398152 0.549010 5 H -0.041260 -0.000154 0.002267 0.398152 0.461019 -0.040205 6 C -0.078349 0.000533 0.001954 0.549010 -0.040205 5.187656 7 H 0.002631 -0.000064 0.000056 -0.051146 -0.002165 0.396374 8 H -0.001964 0.000080 0.002358 -0.055068 0.002328 0.399978 9 C 0.248416 -0.045026 -0.041199 -0.090307 -0.000404 0.000848 10 H -0.045026 -0.001409 -0.001294 0.003923 -0.000024 -0.000049 11 H -0.041199 -0.001294 0.002908 -0.001258 0.001946 0.000080 12 C -0.090307 0.003923 -0.001258 0.001762 0.000186 0.000696 13 H -0.000404 -0.000024 0.001946 0.000186 0.000019 0.000060 14 C 0.000848 -0.000049 0.000080 0.000696 0.000060 -0.000064 15 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 16 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 7 8 9 10 11 12 1 C 0.002631 -0.001964 0.248416 -0.045026 -0.041199 -0.090307 2 H -0.000064 0.000080 -0.045026 -0.001409 -0.001294 0.003923 3 H 0.000056 0.002358 -0.041199 -0.001294 0.002908 -0.001258 4 C -0.051146 -0.055068 -0.090307 0.003923 -0.001258 0.001762 5 H -0.002165 0.002328 -0.000404 -0.000024 0.001946 0.000186 6 C 0.396374 0.399978 0.000848 -0.000049 0.000080 0.000696 7 H 0.467188 -0.021818 -0.000071 0.000001 0.000001 0.000006 8 H -0.021818 0.472004 0.000001 0.000000 0.000004 0.000027 9 C -0.000071 0.000001 5.458653 0.387702 0.391223 0.267077 10 H 0.000001 0.000000 0.387702 0.503809 -0.023223 -0.048813 11 H 0.000001 0.000004 0.391223 -0.023223 0.501006 -0.050528 12 C 0.000006 0.000027 0.267077 -0.048813 -0.050528 5.266748 13 H 0.000001 0.000028 -0.041260 -0.000154 0.002267 0.398152 14 C 0.000004 0.000000 -0.078349 0.000533 0.001954 0.549010 15 H 0.000000 0.000000 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000000 -0.001964 0.000080 0.002358 -0.055068 13 14 15 16 1 C -0.000404 0.000848 -0.000071 0.000001 2 H -0.000024 -0.000049 0.000001 0.000000 3 H 0.001946 0.000080 0.000001 0.000004 4 C 0.000186 0.000696 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C 0.000060 -0.000064 0.000004 0.000000 7 H 0.000001 0.000004 0.000000 0.000000 8 H 0.000028 0.000000 0.000000 0.000000 9 C -0.041260 -0.078349 0.002631 -0.001964 10 H -0.000154 0.000533 -0.000064 0.000080 11 H 0.002267 0.001954 0.000056 0.002358 12 C 0.398152 0.549010 -0.051146 -0.055068 13 H 0.461019 -0.040205 -0.002165 0.002328 14 C -0.040205 5.187656 0.396374 0.399978 15 H -0.002165 0.396374 0.467188 -0.021818 16 H 0.002328 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.457970 2 H 0.224008 3 H 0.213699 4 C -0.190465 5 H 0.218208 6 C -0.418525 7 H 0.209003 8 H 0.202042 9 C -0.457970 10 H 0.224008 11 H 0.213699 12 C -0.190465 13 H 0.218208 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020263 4 C 0.027743 6 C -0.007480 9 C -0.020263 12 C 0.027743 14 C -0.007480 APT charges: 1 1 C -0.913719 2 H 0.499828 3 H 0.384591 4 C -0.474612 5 H 0.407814 6 C -0.911874 7 H 0.596553 8 H 0.411418 9 C -0.913719 10 H 0.499828 11 H 0.384591 12 C -0.474612 13 H 0.407814 14 C -0.911874 15 H 0.596553 16 H 0.411418 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029300 4 C -0.066797 6 C 0.096097 9 C -0.029300 12 C -0.066797 14 C 0.096097 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= -0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= -0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6061 ZZZZ= -250.2974 XXXY= -11.0234 XXXZ= 0.0000 YYYX= -18.4560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6524 N-N= 2.187382968894D+02 E-N=-9.757276749590D+02 KE= 2.312793222058D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.803 -8.864 40.919 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100147 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 0.000000914 -0.000008914 0.000005126 2 1 0.000001190 0.000003769 -0.000001403 3 1 0.000002146 0.000000924 -0.000001283 4 6 -0.000000458 0.000014977 -0.000007402 5 1 -0.000001681 -0.000003304 0.000002628 6 6 0.000001114 0.000005053 0.000007232 7 1 -0.000000567 -0.000002785 -0.000003110 8 1 0.000001077 -0.000002499 -0.000001788 9 6 -0.000000914 0.000008914 0.000005126 10 1 -0.000001190 -0.000003769 -0.000001403 11 1 -0.000002146 -0.000000924 -0.000001283 12 6 0.000000458 -0.000014977 -0.000007402 13 1 0.000001681 0.000003304 0.000002628 14 6 -0.000001114 -0.000005053 0.000007232 15 1 0.000000567 0.000002785 -0.000003110 16 1 -0.000001077 0.000002499 -0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014977 RMS 0.000004738 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 0.1572 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.691667 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 0 Total number of gradient calculations: 1 Total number of Hessian calculations: 1 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 -0.128362 0.764712 1.077670 2 1 0 0.280402 1.181023 1.994771 3 1 0 -1.196745 0.953509 1.082311 4 6 0 0.510307 1.445840 -0.106857 5 1 0 1.570442 1.288887 -0.211916 6 6 0 -0.128362 2.191260 -0.982878 7 1 0 0.378069 2.655231 -1.807618 8 1 0 -1.186207 2.367191 -0.913883 9 6 0 0.128362 -0.764712 1.077670 10 1 0 -0.280402 -1.181023 1.994771 11 1 0 1.196745 -0.953509 1.082311 12 6 0 -0.510307 -1.445840 -0.106857 13 1 0 -1.570442 -1.288887 -0.211916 14 6 0 0.128362 -2.191260 -0.982878 15 1 0 -0.378069 -2.655231 -1.807618 16 1 0 1.186207 -2.367191 -0.913883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084946 1.751088 0.000000 4 C 1.508290 2.130686 2.137881 0.000000 5 H 2.196298 2.558379 3.073244 1.076828 0.000000 6 C 2.506172 3.170814 2.634099 1.315660 2.072340 7 H 3.486463 4.079337 3.705076 2.091101 2.415557 8 H 2.766452 3.466728 2.446099 2.092448 3.042139 9 C 1.550821 2.156403 2.169842 2.536834 2.821329 10 H 2.156403 2.427707 2.495695 3.455788 3.794146 11 H 2.169842 2.495695 3.060312 2.764452 2.615915 12 C 2.536834 3.455788 2.764452 3.066507 3.437919 13 H 2.821329 3.794146 2.615915 3.437919 4.063259 14 C 3.612414 4.501311 3.988795 3.760557 3.845179 15 H 4.481434 5.441378 4.695202 4.527757 4.679640 16 H 3.937409 4.676598 4.548659 3.955672 3.742633 6 7 8 9 10 6 C 0.000000 7 H 1.073284 0.000000 8 H 1.074592 1.824469 0.000000 9 C 3.612414 4.481434 3.937409 0.000000 10 H 4.501311 5.441378 4.676598 1.086958 0.000000 11 H 3.988795 4.695202 4.548659 1.084946 1.751088 12 C 3.760557 4.527757 3.955672 1.508290 2.130686 13 H 3.845179 4.679640 3.742633 2.196298 2.558379 14 C 4.390033 4.922502 4.744716 2.506172 3.170814 15 H 4.922502 5.364024 5.164937 3.486463 4.079337 16 H 4.744716 5.164937 5.295538 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137881 0.000000 13 H 3.073244 1.076828 0.000000 14 C 2.634099 1.315660 2.072340 0.000000 15 H 3.705076 2.091101 2.415557 1.073284 0.000000 16 H 2.446099 2.092448 3.042139 1.074592 1.824469 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): 5.7446579 2.1866104 1.7839109 This type of calculation cannot be archived. ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:57:43 2013.