Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1804. 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 22-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\f ts chair conformation irc.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 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=2,18=1,28=1/1; 7/10=1,25=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=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.2566 0.9772 1.2064 C -0.2776 1.4124 0. H -0.1992 1.3007 2.1258 H 1.3173 0.8232 1.2788 C 0.2566 0.9772 -1.2064 H -1.2796 1.8041 0. H -0.1992 1.3007 -2.1258 H 1.3173 0.8232 -1.2788 C -0.2566 -0.9772 -1.2064 C 0.2776 -1.4124 0. H 0.1992 -1.3007 -2.1258 H -1.3173 -0.8232 -1.2788 C -0.2566 -0.9772 1.2064 H 1.2796 -1.8041 0. H 0.1992 -1.3007 2.1258 H -1.3173 -0.8232 1.2788 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 0.256600 0.977200 1.206400 2 6 0 -0.277600 1.412400 0.000000 3 1 0 -0.199200 1.300700 2.125800 4 1 0 1.317300 0.823200 1.278800 5 6 0 0.256600 0.977200 -1.206400 6 1 0 -1.279600 1.804100 0.000000 7 1 0 -0.199200 1.300700 -2.125800 8 1 0 1.317300 0.823200 -1.278800 9 6 0 -0.256600 -0.977200 -1.206400 10 6 0 0.277600 -1.412400 0.000000 11 1 0 0.199200 -1.300700 -2.125800 12 1 0 -1.317300 -0.823200 -1.278800 13 6 0 -0.256600 -0.977200 1.206400 14 1 0 1.279600 -1.804100 0.000000 15 1 0 0.199200 -1.300700 2.125800 16 1 0 -1.317300 -0.823200 1.278800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389305 0.000000 3 H 1.075966 2.130176 0.000000 4 H 1.074264 2.127485 1.801440 0.000000 5 C 2.412800 1.389305 3.378752 2.706477 0.000000 6 H 2.121102 1.075841 2.437150 3.056368 2.121102 7 H 3.378752 2.130176 4.251600 3.757536 1.075966 8 H 2.706477 2.127485 3.757536 2.557600 1.074264 9 C 3.147167 2.676944 4.036791 3.448887 2.020657 10 C 2.676944 2.878844 3.479551 2.777447 2.676944 11 H 4.036791 3.479551 5.000211 4.165621 2.457116 12 H 3.448887 2.777447 4.165621 4.024061 2.392455 13 C 2.020657 2.676944 2.457116 2.392455 3.147167 14 H 3.199619 3.573618 4.042976 2.922235 3.199619 15 H 2.457116 3.479551 2.631730 2.545291 4.036791 16 H 2.392455 2.777447 2.545291 3.106727 3.448887 6 7 8 9 10 6 H 0.000000 7 H 2.437150 0.000000 8 H 3.056368 1.801440 0.000000 9 C 3.199619 2.457116 2.392455 0.000000 10 C 3.573618 3.479551 2.777447 1.389305 0.000000 11 H 4.042976 2.631730 2.545291 1.075966 2.130176 12 H 2.922235 2.545291 3.106727 1.074264 2.127485 13 C 3.199619 4.036791 3.448887 2.412800 1.389305 14 H 4.423642 4.042976 2.922235 2.121102 1.075841 15 H 4.042976 5.000211 4.165621 3.378752 2.130176 16 H 2.922235 4.165621 4.024061 2.706477 2.127485 11 12 13 14 15 11 H 0.000000 12 H 1.801440 0.000000 13 C 3.378752 2.706477 0.000000 14 H 2.437150 3.056368 2.121102 0.000000 15 H 4.251600 3.757536 1.075966 2.437150 0.000000 16 H 3.757536 2.557600 1.074264 3.056368 1.801440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Rotational constants (GHZ): 4.5894671 4.0336275 2.4711352 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 231.7455042622 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= 1.12D-02 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=4724523. 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) = -231.619322294 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700965. 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= 4.82D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-03 1.51D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-05 1.92D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 8.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-09 7.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-12 5.44D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95524 -0.87206 Alpha occ. eigenvalues -- -0.76461 -0.74761 -0.65466 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52889 -0.50787 -0.50752 -0.50305 Alpha occ. eigenvalues -- -0.47893 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20668 0.27999 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34110 0.37751 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38815 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57308 0.57365 0.87994 0.88828 0.89377 Alpha virt. eigenvalues -- 0.93609 0.97943 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07484 1.09163 1.12137 1.14689 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29579 1.31539 1.33177 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41958 1.43377 Alpha virt. eigenvalues -- 1.45970 1.48820 1.61276 1.62748 1.67662 Alpha virt. eigenvalues -- 1.77721 1.95821 2.00058 2.28259 2.30777 Alpha virt. eigenvalues -- 2.75344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372942 0.438483 0.387632 0.397057 -0.112693 -0.042407 2 C 0.438483 5.303574 -0.044484 -0.049701 0.438483 0.407693 3 H 0.387632 -0.044484 0.471770 -0.024087 0.003381 -0.002380 4 H 0.397057 -0.049701 -0.024087 0.474390 0.000558 0.002275 5 C -0.112693 0.438483 0.003381 0.000558 5.372942 -0.042407 6 H -0.042407 0.407693 -0.002380 0.002275 -0.042407 0.468796 7 H 0.003381 -0.044484 -0.000062 -0.000042 0.387632 -0.002380 8 H 0.000558 -0.049701 -0.000042 0.001851 0.397057 0.002275 9 C -0.018445 -0.055778 0.000187 0.000460 0.093338 0.000219 10 C -0.055778 -0.052708 0.001084 -0.006377 -0.055778 0.000010 11 H 0.000187 0.001084 0.000000 -0.000011 -0.010549 -0.000016 12 H 0.000460 -0.006377 -0.000011 -0.000005 -0.020984 0.000397 13 C 0.093338 -0.055778 -0.010549 -0.020984 -0.018445 0.000219 14 H 0.000219 0.000010 -0.000016 0.000397 0.000219 0.000004 15 H -0.010549 0.001084 -0.000291 -0.000563 0.000187 -0.000016 16 H -0.020984 -0.006377 -0.000563 0.000958 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003381 0.000558 -0.018445 -0.055778 0.000187 0.000460 2 C -0.044484 -0.049701 -0.055778 -0.052708 0.001084 -0.006377 3 H -0.000062 -0.000042 0.000187 0.001084 0.000000 -0.000011 4 H -0.000042 0.001851 0.000460 -0.006377 -0.000011 -0.000005 5 C 0.387632 0.397057 0.093338 -0.055778 -0.010549 -0.020984 6 H -0.002380 0.002275 0.000219 0.000010 -0.000016 0.000397 7 H 0.471770 -0.024087 -0.010549 0.001084 -0.000291 -0.000563 8 H -0.024087 0.474390 -0.020984 -0.006377 -0.000563 0.000958 9 C -0.010549 -0.020984 5.372942 0.438483 0.387632 0.397057 10 C 0.001084 -0.006377 0.438483 5.303574 -0.044484 -0.049701 11 H -0.000291 -0.000563 0.387632 -0.044484 0.471770 -0.024087 12 H -0.000563 0.000958 0.397057 -0.049701 -0.024087 0.474390 13 C 0.000187 0.000460 -0.112693 0.438483 0.003381 0.000558 14 H -0.000016 0.000397 -0.042407 0.407693 -0.002380 0.002275 15 H 0.000000 -0.000011 0.003381 -0.044484 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000558 -0.049701 -0.000042 0.001851 13 14 15 16 1 C 0.093338 0.000219 -0.010549 -0.020984 2 C -0.055778 0.000010 0.001084 -0.006377 3 H -0.010549 -0.000016 -0.000291 -0.000563 4 H -0.020984 0.000397 -0.000563 0.000958 5 C -0.018445 0.000219 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112693 -0.042407 0.003381 0.000558 10 C 0.438483 0.407693 -0.044484 -0.049701 11 H 0.003381 -0.002380 -0.000062 -0.000042 12 H 0.000558 0.002275 -0.000042 0.001851 13 C 5.372942 -0.042407 0.387632 0.397057 14 H -0.042407 0.468796 -0.002380 0.002275 15 H 0.387632 -0.002380 0.471770 -0.024087 16 H 0.397057 0.002275 -0.024087 0.474390 Mulliken charges: 1 1 C -0.433403 2 C -0.225023 3 H 0.218430 4 H 0.223823 5 C -0.433403 6 H 0.207322 7 H 0.218430 8 H 0.223823 9 C -0.433403 10 C -0.225023 11 H 0.218430 12 H 0.223823 13 C -0.433403 14 H 0.207322 15 H 0.218430 16 H 0.223823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008851 2 C -0.017701 5 C 0.008851 9 C 0.008851 10 C -0.017701 13 C 0.008851 APT charges: 1 1 C -0.980271 2 C -0.373813 3 H 0.531860 4 H 0.401619 5 C -0.980271 6 H 0.467398 7 H 0.531860 8 H 0.401619 9 C -0.980271 10 C -0.373813 11 H 0.531860 12 H 0.401619 13 C -0.980271 14 H 0.467398 15 H 0.531860 16 H 0.401619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046792 2 C 0.093584 5 C -0.046792 9 C -0.046792 10 C 0.093584 13 C -0.046792 Electronic spatial extent (au): = 569.9665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8767 YY= -44.3772 ZZ= -35.6380 XY= -2.0239 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0873 YY= -5.4132 ZZ= 3.3259 XY= -2.0239 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4849 YYYY= -404.6894 ZZZZ= -308.3153 XXXY= -2.6411 XXXZ= 0.0000 YYYX= -13.2214 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.4645 XXZZ= -68.8265 YYZZ= -111.5096 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0239 N-N= 2.317455042622D+02 E-N=-1.001831080393D+03 KE= 2.312258750876D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.878 -7.391 63.858 0.000 0.000 69.209 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 0.000032407 -0.000039641 -0.000089429 2 6 -0.000030062 0.000017088 0.000000000 3 1 -0.000008592 0.000026181 0.000005816 4 1 -0.000015229 -0.000007777 -0.000021462 5 6 0.000032407 -0.000039641 0.000089429 6 1 -0.000017845 0.000002136 0.000000000 7 1 -0.000008592 0.000026181 -0.000005816 8 1 -0.000015229 -0.000007777 0.000021462 9 6 -0.000032407 0.000039641 0.000089429 10 6 0.000030062 -0.000017088 0.000000000 11 1 0.000008592 -0.000026181 -0.000005816 12 1 0.000015229 0.000007777 0.000021462 13 6 -0.000032407 0.000039641 -0.000089429 14 1 0.000017845 -0.000002136 0.000000000 15 1 0.000008592 -0.000026181 0.000005816 16 1 0.000015229 0.000007777 -0.000021462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089429 RMS 0.000032819 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 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 0.253382 0.954425 1.209886 2 6 0 -0.277600 1.412400 -0.006946 3 1 0 -0.197033 1.300797 2.124687 4 1 0 1.320100 0.833738 1.281200 5 6 0 0.259818 0.999975 -1.202914 6 1 0 -1.279600 1.804100 -0.002880 7 1 0 -0.201367 1.300603 -2.126913 8 1 0 1.314500 0.812662 -1.276400 9 6 0 -0.259818 -0.999975 -1.202914 10 6 0 0.277600 -1.412400 -0.006946 11 1 0 0.201367 -1.300603 -2.126913 12 1 0 -1.314500 -0.812662 -1.276400 13 6 0 -0.253382 -0.954425 1.209886 14 1 0 1.279600 -1.804100 -0.002880 15 1 0 0.197033 -1.300797 2.124687 16 1 0 -1.320100 -0.833738 1.281200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404409 0.000000 3 H 1.076898 2.136073 0.000000 4 H 1.075889 2.132326 1.797584 0.000000 5 C 2.413239 1.374500 3.372260 2.706040 0.000000 6 H 2.131381 1.075848 2.439633 3.057598 2.111044 7 H 3.385390 2.124281 4.251602 3.761390 1.075566 8 H 2.706970 2.122730 3.753719 2.557693 1.073705 9 C 3.147167 2.692621 4.046038 3.468352 2.066355 10 C 2.661415 2.878844 3.482898 2.791283 2.692621 11 H 4.027665 3.476212 5.000211 4.173992 2.479889 12 H 3.429646 2.763617 4.157263 4.024061 2.401985 13 C 1.974973 2.661415 2.434351 2.382952 3.147167 14 H 3.183298 3.573620 4.043189 2.934057 3.216034 15 H 2.434351 3.482898 2.631270 2.555189 4.046038 16 H 2.382952 2.791283 2.555189 3.122680 3.468352 6 7 8 9 10 6 H 0.000000 7 H 2.434669 0.000000 8 H 3.055185 1.805356 0.000000 9 C 3.216034 2.479889 2.401985 0.000000 10 C 3.573620 3.476212 2.763617 1.374500 0.000000 11 H 4.042766 2.632198 2.535414 1.075566 2.124281 12 H 2.910415 2.535414 3.090845 1.073705 2.122730 13 C 3.183298 4.027665 3.429646 2.413239 1.404409 14 H 4.423642 4.042766 2.910415 2.111044 1.075848 15 H 4.043189 5.000211 4.157263 3.372260 2.136073 16 H 2.934057 4.173992 4.024061 2.706040 2.132326 11 12 13 14 15 11 H 0.000000 12 H 1.805356 0.000000 13 C 3.385390 2.706970 0.000000 14 H 2.434669 3.055185 2.131381 0.000000 15 H 4.251602 3.753719 1.076898 2.439633 0.000000 16 H 3.761390 2.557693 1.075889 3.057598 1.797584 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): 4.5893738 4.0327941 2.4708062 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 231.7443224366 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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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=4724551. 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) = -231.620547943 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4701003. 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= 4.76D-02 1.02D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-05 1.86D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-07 7.81D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.67D-12 4.18D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 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 -0.001510763 -0.012720933 0.002250595 2 6 -0.000381946 0.000076776 -0.003557482 3 1 0.000157250 0.000021948 -0.000187573 4 1 -0.000267965 0.000391761 0.000045788 5 6 0.002224277 0.012510530 0.001316012 6 1 -0.000003006 0.000051971 -0.000133407 7 1 -0.000019027 0.000085085 0.000084304 8 1 -0.000512242 -0.000500236 0.000181763 9 6 -0.002224278 -0.012510530 0.001316012 10 6 0.000381946 -0.000076776 -0.003557482 11 1 0.000019027 -0.000085085 0.000084304 12 1 0.000512242 0.000500236 0.000181763 13 6 0.001510763 0.012720933 0.002250595 14 1 0.000003006 -0.000051971 -0.000133407 15 1 -0.000157250 -0.000021948 -0.000187573 16 1 0.000267965 -0.000391761 0.000045788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012720933 RMS 0.003797140 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 = 0.000006105 at pt 1 Maximum DWI gradient std dev = 0.024404582 at pt 21 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 0.31435 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 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 0.250038 0.931443 1.213638 2 6 0 -0.278130 1.412406 -0.013463 3 1 0 -0.194248 1.301402 2.123255 4 1 0 1.321087 0.841576 1.282832 5 6 0 0.263198 1.022710 -1.200127 6 1 0 -1.279443 1.805748 -0.005542 7 1 0 -0.202255 1.303210 -2.127736 8 1 0 1.310351 0.801203 -1.273374 9 6 0 -0.263198 -1.022710 -1.200127 10 6 0 0.278130 -1.412406 -0.013463 11 1 0 0.202255 -1.303210 -2.127736 12 1 0 -1.310351 -0.801203 -1.273374 13 6 0 -0.250038 -0.931443 1.213638 14 1 0 1.279443 -1.805748 -0.005542 15 1 0 0.194248 -1.301402 2.123255 16 1 0 -1.321087 -0.841576 1.282832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419881 0.000000 3 H 1.077805 2.141243 0.000000 4 H 1.077038 2.136287 1.792760 0.000000 5 C 2.415525 1.361276 3.366273 2.705000 0.000000 6 H 2.142457 1.075829 2.442088 3.058152 2.102362 7 H 3.392279 2.118451 4.250999 3.763728 1.075075 8 H 2.706743 2.117598 3.748481 2.556547 1.072828 9 C 3.147759 2.708909 4.055998 3.485772 2.112070 10 C 2.645788 2.879061 3.486181 2.801531 2.708909 11 H 4.020042 3.474981 5.001215 4.181372 2.504812 12 H 3.409121 2.748258 4.147737 4.019624 2.409996 13 C 1.928839 2.645788 2.411662 2.369983 3.147759 14 H 3.168326 3.575278 4.044493 2.944481 3.234187 15 H 2.411662 3.486181 2.631639 2.562896 4.055998 16 H 2.369983 2.801531 2.562896 3.132744 3.485772 6 7 8 9 10 6 H 0.000000 7 H 2.432404 0.000000 8 H 3.053448 1.808293 0.000000 9 C 3.234187 2.504812 2.409996 0.000000 10 C 3.575278 3.474981 2.748258 1.361276 0.000000 11 H 4.045338 2.637623 2.527126 1.075075 2.118451 12 H 2.899059 2.527126 3.071772 1.072828 2.117598 13 C 3.168326 4.020042 3.409121 2.415525 1.419881 14 H 4.426150 4.045338 2.899059 2.102362 1.075829 15 H 4.044493 5.001215 4.147737 3.366273 2.141243 16 H 2.944481 4.181372 4.019624 2.705000 2.136287 11 12 13 14 15 11 H 0.000000 12 H 1.808293 0.000000 13 C 3.392279 2.706743 0.000000 14 H 2.432404 3.053448 2.142457 0.000000 15 H 4.250999 3.748481 1.077805 2.442088 0.000000 16 H 3.763728 2.556547 1.077038 3.058152 1.792760 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): 4.5877427 4.0304759 2.4692400 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 231.7362554548 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000050 Ang= 0.01 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=4724521. 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) = -231.623969074 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700961. 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= 4.58D-02 9.70D-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= 2.82D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 8.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 7.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 4.02D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 300 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 -0.003340303 -0.022908946 0.003790461 2 6 -0.000724171 0.000020419 -0.005624749 3 1 0.000254911 -0.000090167 -0.000254362 4 1 -0.000221919 0.000529082 0.000126639 5 6 0.003948473 0.022674490 0.001895496 6 1 0.000033016 0.000165059 -0.000213453 7 1 0.000009191 0.000351765 0.000017089 8 1 -0.000675763 -0.000831140 0.000262877 9 6 -0.003948474 -0.022674490 0.001895497 10 6 0.000724171 -0.000020419 -0.005624750 11 1 -0.000009191 -0.000351765 0.000017089 12 1 0.000675763 0.000831140 0.000262877 13 6 0.003340303 0.022908946 0.003790461 14 1 -0.000033016 -0.000165059 -0.000213452 15 1 -0.000254911 0.000090167 -0.000254362 16 1 0.000221919 -0.000529082 0.000126639 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908946 RMS 0.006824347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017069 at pt 18 Maximum DWI gradient std dev = 0.017224065 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.62860 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 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 0.246391 0.908345 1.217289 2 6 0 -0.278840 1.412349 -0.019040 3 1 0 -0.191867 1.300234 2.121719 4 1 0 1.320804 0.846845 1.284425 5 6 0 0.266892 1.045643 -1.198179 6 1 0 -1.279059 1.808248 -0.007697 7 1 0 -0.202095 1.309056 -2.128576 8 1 0 1.305771 0.790924 -1.270705 9 6 0 -0.266892 -1.045643 -1.198179 10 6 0 0.278840 -1.412349 -0.019040 11 1 0 0.202095 -1.309056 -2.128576 12 1 0 -1.305771 -0.790924 -1.270705 13 6 0 -0.246391 -0.908345 1.217289 14 1 0 1.279059 -1.808248 -0.007697 15 1 0 0.191867 -1.300234 2.121719 16 1 0 -1.320804 -0.846845 1.284425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434712 0.000000 3 H 1.078722 2.145457 0.000000 4 H 1.078263 2.139550 1.787399 0.000000 5 C 2.419454 1.350061 3.361101 2.704361 0.000000 6 H 2.153465 1.075779 2.444275 3.058293 2.094940 7 H 3.399488 2.113457 4.250317 3.765824 1.074697 8 H 2.706694 2.112777 3.743108 2.555786 1.072106 9 C 3.148971 2.726213 4.065771 3.502229 2.158333 10 C 2.629674 2.879224 3.487481 2.808677 2.726213 11 H 4.014180 3.476706 5.002860 4.189032 2.532675 12 H 3.389224 2.734166 4.137906 4.013710 2.418988 13 C 1.882339 2.629674 2.387214 2.353997 3.148971 14 H 3.153866 3.577628 4.044836 2.953107 3.253678 15 H 2.387214 3.487481 2.628628 2.566225 4.065771 16 H 2.353997 2.808677 2.566225 3.137941 3.502229 6 7 8 9 10 6 H 0.000000 7 H 2.430467 0.000000 8 H 3.051472 1.810541 0.000000 9 C 3.253678 2.532675 2.418988 0.000000 10 C 3.577628 3.476706 2.734166 1.350061 0.000000 11 H 4.050867 2.649128 2.522688 1.074697 2.113457 12 H 2.889913 2.522688 3.053259 1.072106 2.112777 13 C 3.153866 4.014180 3.389224 2.419454 1.434712 14 H 4.429786 4.050867 2.889913 2.094940 1.075779 15 H 4.044836 5.002860 4.137906 3.361101 2.145457 16 H 2.953107 4.189032 4.013710 2.704361 2.139550 11 12 13 14 15 11 H 0.000000 12 H 1.810541 0.000000 13 C 3.399488 2.706694 0.000000 14 H 2.430467 3.051472 2.153465 0.000000 15 H 4.250317 3.743108 1.078722 2.444275 0.000000 16 H 3.765824 2.555786 1.078263 3.058293 1.787399 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): 4.5844945 4.0264338 2.4663997 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 231.7148562371 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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 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=4724465. 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) = -231.628961592 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 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=4700885. 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= 4.48D-02 8.98D-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= 2.62D-03 1.24D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 7.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-10 6.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 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 -0.004753921 -0.029380828 0.004471534 2 6 -0.001193936 -0.000088250 -0.006007720 3 1 0.000266167 -0.000289519 -0.000271826 4 1 -0.000300155 0.000354438 0.000144004 5 6 0.005335255 0.029230163 0.001601501 6 1 0.000057540 0.000316281 -0.000202414 7 1 0.000129122 0.000879861 -0.000032866 8 1 -0.000776639 -0.000921326 0.000297787 9 6 -0.005335256 -0.029230163 0.001601501 10 6 0.001193937 0.000088250 -0.006007720 11 1 -0.000129122 -0.000879861 -0.000032866 12 1 0.000776639 0.000921326 0.000297787 13 6 0.004753921 0.029380828 0.004471534 14 1 -0.000057540 -0.000316281 -0.000202414 15 1 -0.000266167 0.000289519 -0.000271826 16 1 0.000300155 -0.000354438 0.000144004 ------------------------------------------------------------------- Cartesian Forces: Max 0.029380828 RMS 0.008736245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017506 at pt 28 Maximum DWI gradient std dev = 0.010883147 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94284 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 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 0.242424 0.885266 1.220599 2 6 0 -0.279799 1.412203 -0.023513 3 1 0 -0.189935 1.296960 2.120169 4 1 0 1.319269 0.848871 1.285695 5 6 0 0.270939 1.068764 -1.197005 6 1 0 -1.278486 1.811719 -0.009083 7 1 0 -0.200458 1.319444 -2.129392 8 1 0 1.301044 0.782451 -1.268357 9 6 0 -0.270939 -1.068764 -1.197005 10 6 0 0.279799 -1.412203 -0.023513 11 1 0 0.200458 -1.319444 -2.129392 12 1 0 -1.301044 -0.782451 -1.268357 13 6 0 -0.242424 -0.885266 1.220599 14 1 0 1.278486 -1.811719 -0.009083 15 1 0 0.189935 -1.296960 2.120169 16 1 0 -1.319269 -0.848871 1.285695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448514 0.000000 3 H 1.079655 2.148658 0.000000 4 H 1.079425 2.142052 1.781806 0.000000 5 C 2.424725 1.341025 3.356803 2.703913 0.000000 6 H 2.164163 1.075730 2.446147 3.058081 2.088984 7 H 3.406918 2.109414 4.249634 3.767469 1.074430 8 H 2.706686 2.108386 3.737626 2.554980 1.071533 9 C 3.150648 2.744515 4.075152 3.517084 2.205144 10 C 2.612963 2.879310 3.486487 2.811935 2.744515 11 H 4.010604 3.482423 5.005671 4.197159 2.564732 12 H 3.370234 2.721964 4.128029 4.006299 2.429654 13 C 1.835719 2.612963 2.360952 2.334599 3.150648 14 H 3.139948 3.580801 4.043991 2.959197 3.274674 15 H 2.360952 3.486487 2.621589 2.564436 4.075152 16 H 2.334599 2.811935 2.564436 3.137549 3.517084 6 7 8 9 10 6 H 0.000000 7 H 2.429030 0.000000 8 H 3.049449 1.812250 0.000000 9 C 3.274674 2.564732 2.429654 0.000000 10 C 3.580801 3.482423 2.721964 1.341025 0.000000 11 H 4.060438 2.669168 2.524011 1.074430 2.109414 12 H 2.883747 2.524011 3.036409 1.071533 2.108386 13 C 3.139948 4.010604 3.370234 2.424725 1.448514 14 H 4.434795 4.060438 2.883747 2.088984 1.075730 15 H 4.043991 5.005671 4.128029 3.356803 2.148658 16 H 2.959197 4.197159 4.006299 2.703913 2.142052 11 12 13 14 15 11 H 0.000000 12 H 1.812250 0.000000 13 C 3.406918 2.706686 0.000000 14 H 2.429030 3.049449 2.164163 0.000000 15 H 4.249634 3.737626 1.079655 2.446147 0.000000 16 H 3.767469 2.554980 1.079425 3.058081 1.781806 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): 4.5803549 4.0202520 2.4624158 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 231.6825525275 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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000000 0.000098 Ang= 0.01 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=4724492. 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) = -231.634827506 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 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=4700917. 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= 4.43D-02 8.19D-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= 2.42D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-07 7.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.14D-10 6.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.01D-12 4.32D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 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 -0.005673000 -0.032037039 0.004326776 2 6 -0.001615968 -0.000266745 -0.005137156 3 1 0.000223154 -0.000573463 -0.000261492 4 1 -0.000399389 0.000001664 0.000120260 5 6 0.006268495 0.032425317 0.000868124 6 1 0.000086151 0.000463820 -0.000111794 7 1 0.000313052 0.001562015 -0.000067846 8 1 -0.000795541 -0.000773195 0.000263127 9 6 -0.006268495 -0.032425317 0.000868124 10 6 0.001615968 0.000266745 -0.005137156 11 1 -0.000313052 -0.001562015 -0.000067846 12 1 0.000795541 0.000773195 0.000263127 13 6 0.005673000 0.032037039 0.004326777 14 1 -0.000086151 -0.000463820 -0.000111794 15 1 -0.000223154 0.000573463 -0.000261492 16 1 0.000399389 -0.000001664 0.000120260 ------------------------------------------------------------------- Cartesian Forces: Max 0.032425317 RMS 0.009579701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014765 at pt 33 Maximum DWI gradient std dev = 0.007882599 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25706 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 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 0.238202 0.862537 1.223424 2 6 0 -0.280976 1.411931 -0.026859 3 1 0 -0.188536 1.291340 2.118732 4 1 0 1.316707 0.847590 1.286568 5 6 0 0.275321 1.092133 -1.196491 6 1 0 -1.277678 1.816167 -0.009451 7 1 0 -0.197145 1.335310 -2.130136 8 1 0 1.296415 0.776367 -1.266597 9 6 0 -0.275321 -1.092133 -1.196491 10 6 0 0.280976 -1.411931 -0.026859 11 1 0 0.197145 -1.335310 -2.130136 12 1 0 -1.296415 -0.776367 -1.266597 13 6 0 -0.238202 -0.862537 1.223424 14 1 0 1.277678 -1.816167 -0.009451 15 1 0 0.188536 -1.291340 2.118732 16 1 0 -1.316707 -0.847590 1.286568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461023 0.000000 3 H 1.080534 2.150965 0.000000 4 H 1.080455 2.143866 1.776279 0.000000 5 C 2.431065 1.334082 3.353438 2.703676 0.000000 6 H 2.174231 1.075697 2.447618 3.057554 2.084489 7 H 3.414587 2.106340 4.249104 3.768750 1.074268 8 H 2.706925 2.104532 3.732389 2.554238 1.071100 9 C 3.152845 2.763767 4.084015 3.530249 2.252604 10 C 2.595813 2.879234 3.483056 2.811274 2.763767 11 H 4.009811 3.492808 5.010082 4.206225 2.601977 12 H 3.352799 2.712326 4.118648 3.998036 2.442655 13 C 1.789649 2.595813 2.333073 2.312198 3.152845 14 H 3.126651 3.584734 4.041725 2.962564 3.297270 15 H 2.333073 3.483056 2.610061 2.557399 4.084015 16 H 2.312198 2.811274 2.557399 3.131852 3.530249 6 7 8 9 10 6 H 0.000000 7 H 2.428185 0.000000 8 H 3.047549 1.813515 0.000000 9 C 3.297270 2.601977 2.442655 0.000000 10 C 3.584734 3.492808 2.712326 1.334082 0.000000 11 H 4.074827 2.699570 2.532445 1.074268 2.106340 12 H 2.881319 2.532445 3.022210 1.071100 2.104532 13 C 3.126651 4.009811 3.352799 2.431065 1.461023 14 H 4.441136 4.074827 2.881319 2.084489 1.075697 15 H 4.041725 5.010082 4.118648 3.353438 2.150965 16 H 2.962564 4.206225 3.998036 2.703676 2.143866 11 12 13 14 15 11 H 0.000000 12 H 1.813515 0.000000 13 C 3.414587 2.706925 0.000000 14 H 2.428185 3.047549 2.174231 0.000000 15 H 4.249104 3.732389 1.080534 2.447618 0.000000 16 H 3.768750 2.554238 1.080455 3.057554 1.776279 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): 4.5758197 4.0112055 2.4572208 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 231.6373638967 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000003 Rot= 1.000000 0.000000 0.000000 0.000126 Ang= 0.01 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=4724492. 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) = -231.640979023 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 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=4700917. 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= 4.45D-02 7.41D-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= 2.25D-03 1.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 9.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 6.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-12 3.91D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 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 -0.005999953 -0.031437429 0.003579060 2 6 -0.001873349 -0.000472559 -0.003719493 3 1 0.000154357 -0.000843138 -0.000223595 4 1 -0.000465832 -0.000372097 0.000071909 5 6 0.006698233 0.033097526 0.000168095 6 1 0.000118748 0.000581712 0.000025692 7 1 0.000512640 0.002272348 -0.000072263 8 1 -0.000741024 -0.000470570 0.000170595 9 6 -0.006698234 -0.033097526 0.000168095 10 6 0.001873349 0.000472559 -0.003719493 11 1 -0.000512639 -0.002272348 -0.000072263 12 1 0.000741024 0.000470570 0.000170595 13 6 0.005999953 0.031437429 0.003579060 14 1 -0.000118749 -0.000581712 0.000025692 15 1 -0.000154357 0.000843138 -0.000223595 16 1 0.000465832 0.000372097 0.000071909 ------------------------------------------------------------------- Cartesian Forces: Max 0.033097526 RMS 0.009580273 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0033195736 Current lowest Hessian eigenvalue = 0.0004367164 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011629 at pt 45 Maximum DWI gradient std dev = 0.006453913 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57126 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 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 0.233874 0.840640 1.225646 2 6 0 -0.282313 1.411526 -0.029165 3 1 0 -0.187637 1.283561 2.117492 4 1 0 1.313448 0.843369 1.286964 5 6 0 0.279991 1.115899 -1.196440 6 1 0 -1.276564 1.821575 -0.008603 7 1 0 -0.192064 1.357412 -2.130642 8 1 0 1.292077 0.773131 -1.265694 9 6 0 -0.279991 -1.115899 -1.196440 10 6 0 0.282313 -1.411526 -0.029165 11 1 0 0.192064 -1.357412 -2.130642 12 1 0 -1.292077 -0.773131 -1.265694 13 6 0 -0.233874 -0.840640 1.225646 14 1 0 1.276564 -1.821575 -0.008603 15 1 0 0.187637 -1.283561 2.117492 16 1 0 -1.313448 -0.843369 1.286964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472043 0.000000 3 H 1.081314 2.152552 0.000000 4 H 1.081317 2.145100 1.771102 0.000000 5 C 2.438113 1.328951 3.350960 2.703627 0.000000 6 H 2.183352 1.075685 2.448571 3.056721 2.081298 7 H 3.422447 2.104109 4.248778 3.769726 1.074196 8 H 2.707605 2.101251 3.727739 2.553713 1.070796 9 C 3.155725 2.783956 4.092442 3.541902 2.300978 10 C 2.578594 2.878962 3.477425 2.807131 2.783956 11 H 4.012212 3.508312 5.016528 4.216748 2.645322 12 H 3.337598 2.705799 4.110440 3.989724 2.458583 13 C 1.745134 2.578594 2.304291 2.287761 3.155725 14 H 3.114155 3.589353 4.038073 2.963406 3.321576 15 H 2.304291 3.477425 2.594406 2.545792 4.092442 16 H 2.287761 2.807131 2.545792 3.121805 3.541902 6 7 8 9 10 6 H 0.000000 7 H 2.427887 0.000000 8 H 3.045888 1.814441 0.000000 9 C 3.321576 2.645322 2.458583 0.000000 10 C 3.589353 3.508312 2.705799 1.328951 0.000000 11 H 4.094615 2.741865 2.548995 1.074196 2.104109 12 H 2.883230 2.548995 3.011442 1.070796 2.101251 13 C 3.114155 4.012212 3.337598 2.438113 1.472043 14 H 4.448708 4.094615 2.883230 2.081298 1.075685 15 H 4.038073 5.016528 4.110440 3.350960 2.152552 16 H 2.963406 4.216748 3.989724 2.703627 2.145100 11 12 13 14 15 11 H 0.000000 12 H 1.814441 0.000000 13 C 3.422447 2.707605 0.000000 14 H 2.427887 3.045888 2.183352 0.000000 15 H 4.248778 3.727739 1.081314 2.448571 0.000000 16 H 3.769726 2.553713 1.081317 3.056721 1.771102 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): 4.5715517 3.9981131 2.4506268 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 231.5746375915 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000016 Rot= 1.000000 0.000000 0.000000 0.000153 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=4724477. 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) = -231.646986278 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 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=4700904. 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= 4.47D-02 6.70D-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= 2.09D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 8.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-07 6.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.66D-10 5.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-12 2.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 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 -0.005703214 -0.028306523 0.002513104 2 6 -0.001927005 -0.000611553 -0.002294179 3 1 0.000091998 -0.001007903 -0.000173763 4 1 -0.000471891 -0.000644005 0.000010749 5 6 0.006662330 0.032117753 -0.000240794 6 1 0.000153230 0.000657778 0.000173794 7 1 0.000685491 0.002896048 -0.000033270 8 1 -0.000639825 -0.000106294 0.000044359 9 6 -0.006662330 -0.032117753 -0.000240794 10 6 0.001927005 0.000611553 -0.002294179 11 1 -0.000685491 -0.002896048 -0.000033270 12 1 0.000639825 0.000106294 0.000044359 13 6 0.005703214 0.028306523 0.002513104 14 1 -0.000153230 -0.000657778 0.000173794 15 1 -0.000091998 0.001007903 -0.000173763 16 1 0.000471891 0.000644005 0.000010749 ------------------------------------------------------------------- Cartesian Forces: Max 0.032117753 RMS 0.008983564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008715 at pt 33 Maximum DWI gradient std dev = 0.005515274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88543 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 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 0.229677 0.820225 1.227170 2 6 0 -0.283738 1.411048 -0.030571 3 1 0 -0.187075 1.274257 2.116459 4 1 0 1.309907 0.836966 1.286776 5 6 0 0.284891 1.140320 -1.196625 6 1 0 -1.275074 1.827924 -0.006412 7 1 0 -0.185231 1.386341 -2.130623 8 1 0 1.288165 0.773106 -1.265885 9 6 0 -0.284891 -1.140320 -1.196625 10 6 0 0.283738 -1.411048 -0.030571 11 1 0 0.185231 -1.386341 -2.130623 12 1 0 -1.288165 -0.773106 -1.265885 13 6 0 -0.229677 -0.820225 1.227170 14 1 0 1.275074 -1.827924 -0.006412 15 1 0 0.187075 -1.274257 2.116459 16 1 0 -1.309907 -0.836966 1.286776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481411 0.000000 3 H 1.081972 2.153554 0.000000 4 H 1.082003 2.145851 1.766508 0.000000 5 C 2.445463 1.325260 3.349212 2.703695 0.000000 6 H 2.191223 1.075694 2.448851 3.055563 2.079158 7 H 3.430365 2.102506 4.248561 3.770393 1.074194 8 H 2.708863 2.098535 3.723941 2.553552 1.070608 9 C 3.159635 2.805202 4.100765 3.552509 2.350737 10 C 2.561915 2.878585 3.470196 2.800355 2.805202 11 H 4.018168 3.529239 5.025445 4.229256 2.695607 12 H 3.325337 2.702851 4.104186 3.982259 2.478003 13 C 1.703549 2.561915 2.275852 2.262775 3.159635 14 H 3.102785 3.594637 4.033360 2.962294 3.347767 15 H 2.275852 3.470196 2.575831 2.531084 4.100765 16 H 2.262775 2.800355 2.531084 3.108934 3.552509 6 7 8 9 10 6 H 0.000000 7 H 2.427968 0.000000 8 H 3.044521 1.815137 0.000000 9 C 3.347767 2.695607 2.478003 0.000000 10 C 3.594637 3.529239 2.702851 1.325260 0.000000 11 H 4.120226 2.797321 2.574383 1.074194 2.102506 12 H 2.889949 2.574383 3.004705 1.070608 2.098535 13 C 3.102785 4.018168 3.325337 2.445463 1.481411 14 H 4.457408 4.120226 2.889949 2.079158 1.075694 15 H 4.033360 5.025445 4.104186 3.349212 2.153554 16 H 2.962294 4.229256 3.982259 2.703695 2.145851 11 12 13 14 15 11 H 0.000000 12 H 1.815137 0.000000 13 C 3.430365 2.708863 0.000000 14 H 2.427968 3.044521 2.191223 0.000000 15 H 4.248561 3.723941 1.081972 2.448851 0.000000 16 H 3.770393 2.553552 1.082003 3.055563 1.766508 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): 4.5682702 3.9792281 2.4422526 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 231.4829669375 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000033 Rot= 1.000000 0.000000 0.000000 0.000176 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=4724477. 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) = -231.652560534 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 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=4700904. 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= 4.48D-02 6.06D-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= 1.95D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 7.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 5.92D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-12 2.55D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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 -0.004841603 -0.023397902 0.001376027 2 6 -0.001796361 -0.000567886 -0.001137792 3 1 0.000058319 -0.001017862 -0.000128836 4 1 -0.000415853 -0.000755167 -0.000055802 5 6 0.006253639 0.030157782 -0.000321097 6 1 0.000184093 0.000690124 0.000302776 7 1 0.000804304 0.003348604 0.000053329 8 1 -0.000518414 0.000250256 -0.000088606 9 6 -0.006253639 -0.030157782 -0.000321097 10 6 0.001796361 0.000567886 -0.001137792 11 1 -0.000804304 -0.003348604 0.000053329 12 1 0.000518415 -0.000250256 -0.000088606 13 6 0.004841603 0.023397902 0.001376027 14 1 -0.000184093 -0.000690124 0.000302776 15 1 -0.000058319 0.001017862 -0.000128837 16 1 0.000415853 0.000755167 -0.000055802 ------------------------------------------------------------------- Cartesian Forces: Max 0.030157782 RMS 0.008012879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005025823 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 2.19956 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 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 0.225927 0.802123 1.227926 2 6 0 -0.285173 1.410670 -0.031229 3 1 0 -0.186557 1.264465 2.115564 4 1 0 1.306549 0.829428 1.285852 5 6 0 0.289954 1.165703 -1.196826 6 1 0 -1.273170 1.835195 -0.002832 7 1 0 -0.176779 1.422437 -2.129689 8 1 0 1.284774 0.776637 -1.267354 9 6 0 -0.289954 -1.165703 -1.196826 10 6 0 0.285173 -1.410670 -0.031229 11 1 0 0.176779 -1.422437 -2.129689 12 1 0 -1.284774 -0.776637 -1.267354 13 6 0 -0.225927 -0.802123 1.227926 14 1 0 1.273170 -1.835195 -0.002832 15 1 0 0.186557 -1.264465 2.115564 16 1 0 -1.306549 -0.829428 1.285852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488967 0.000000 3 H 1.082499 2.154025 0.000000 4 H 1.082518 2.146188 1.762681 0.000000 5 C 2.452695 1.322647 3.347946 2.703745 0.000000 6 H 2.197565 1.075716 2.448277 3.054050 2.077786 7 H 3.438101 2.101290 4.248202 3.770655 1.074237 8 H 2.710761 2.096362 3.721145 2.553845 1.070520 9 C 3.165106 2.827779 4.109542 3.562732 2.402446 10 C 2.546652 2.878411 3.462311 2.792123 2.827779 11 H 4.027984 3.555759 5.037223 4.244195 2.753454 12 H 3.316794 2.703981 4.100769 3.976589 2.501485 13 C 1.666667 2.546652 2.249497 2.239151 3.165106 14 H 3.093045 3.600677 4.028187 2.960073 3.376051 15 H 2.249497 3.462311 2.556306 2.515390 4.109542 16 H 2.239151 2.792123 2.515390 3.095170 3.562732 6 7 8 9 10 6 H 0.000000 7 H 2.428160 0.000000 8 H 3.043458 1.815714 0.000000 9 C 3.376051 2.753454 2.501485 0.000000 10 C 3.600677 3.555759 2.703981 1.322647 0.000000 11 H 4.151871 2.866759 2.609061 1.074237 2.101290 12 H 2.901864 2.609061 3.002538 1.070520 2.096362 13 C 3.093045 4.027984 3.316794 2.452695 1.488967 14 H 4.467169 4.151871 2.901864 2.077786 1.075716 15 H 4.028187 5.037223 4.100769 3.347946 2.154025 16 H 2.960073 4.244195 3.976589 2.703745 2.146188 11 12 13 14 15 11 H 0.000000 12 H 1.815714 0.000000 13 C 3.438101 2.710761 0.000000 14 H 2.428160 3.043458 2.197565 0.000000 15 H 4.248202 3.721145 1.082499 2.448277 0.000000 16 H 3.770655 2.553845 1.082518 3.054050 1.762681 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): 4.5666635 3.9523129 2.4315119 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 231.3415573481 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000050 Rot= 1.000000 0.000000 0.000000 0.000193 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=4724507. 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) = -231.657536573 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 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=4700946. 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= 4.49D-02 5.53D-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= 1.82D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.11D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 2.58D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 296 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 -0.003588542 -0.017570905 0.000355969 2 6 -0.001530593 -0.000245385 -0.000336918 3 1 0.000061127 -0.000877085 -0.000098347 4 1 -0.000314054 -0.000710746 -0.000122084 5 6 0.005582378 0.027673606 -0.000166355 6 1 0.000203956 0.000683492 0.000393055 7 1 0.000856863 0.003577557 0.000179020 8 1 -0.000395335 0.000557306 -0.000204339 9 6 -0.005582378 -0.027673606 -0.000166356 10 6 0.001530593 0.000245385 -0.000336918 11 1 -0.000856863 -0.003577557 0.000179021 12 1 0.000395335 -0.000557306 -0.000204339 13 6 0.003588542 0.017570905 0.000355969 14 1 -0.000203956 -0.000683492 0.000393055 15 1 -0.000061127 0.000877085 -0.000098348 16 1 0.000314054 0.000710746 -0.000122084 ------------------------------------------------------------------- Cartesian Forces: Max 0.027673606 RMS 0.006884206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004926759 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 2.51358 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 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 0.222974 0.787243 1.227886 2 6 0 -0.286528 1.410715 -0.031294 3 1 0 -0.185690 1.255471 2.114693 4 1 0 1.303842 0.821928 1.284015 5 6 0 0.295078 1.192232 -1.196857 6 1 0 -1.270887 1.843318 0.002058 7 1 0 -0.167046 1.465386 -2.127422 8 1 0 1.281994 0.784038 -1.270173 9 6 0 -0.295078 -1.192232 -1.196857 10 6 0 0.286528 -1.410715 -0.031294 11 1 0 0.167046 -1.465386 -2.127422 12 1 0 -1.281994 -0.784038 -1.270173 13 6 0 -0.222974 -0.787243 1.227886 14 1 0 1.270887 -1.843318 0.002058 15 1 0 0.185690 -1.255471 2.114693 16 1 0 -1.303842 -0.821928 1.284015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494605 0.000000 3 H 1.082899 2.153957 0.000000 4 H 1.082880 2.146156 1.759742 0.000000 5 C 2.459389 1.320809 3.346864 2.703601 0.000000 6 H 2.202174 1.075743 2.446721 3.052193 2.076911 7 H 3.445299 2.100242 4.247347 3.770339 1.074301 8 H 2.713270 2.094709 3.719364 2.554563 1.070515 9 C 3.172708 2.852007 4.119415 3.573250 2.456411 10 C 2.533888 2.879037 3.454967 2.783821 2.852007 11 H 4.041727 3.587679 5.052032 4.261692 2.818737 12 H 3.312726 2.709744 4.101073 3.973608 2.529462 13 C 1.636421 2.533888 2.227217 2.218952 3.172708 14 H 3.085551 3.607684 4.023349 2.957708 3.406489 15 H 2.227217 3.454967 2.538258 2.501175 4.119415 16 H 2.218952 2.783821 2.501175 3.082577 3.573250 6 7 8 9 10 6 H 0.000000 7 H 2.428165 0.000000 8 H 3.042672 1.816268 0.000000 9 C 3.406489 2.818737 2.529462 0.000000 10 C 3.607684 3.587679 2.709744 1.320809 0.000000 11 H 4.189256 2.949754 2.652903 1.074301 2.100242 12 H 2.919195 2.652903 3.005479 1.070515 2.094709 13 C 3.085551 4.041727 3.312726 2.459389 1.494605 14 H 4.477935 4.189256 2.919195 2.076911 1.075743 15 H 4.023349 5.052032 4.101073 3.346864 2.153957 16 H 2.957708 4.261692 3.973608 2.703601 2.146156 11 12 13 14 15 11 H 0.000000 12 H 1.816268 0.000000 13 C 3.445299 2.713270 0.000000 14 H 2.428165 3.042672 2.202174 0.000000 15 H 4.247347 3.719364 1.082899 2.446721 0.000000 16 H 3.770339 2.554563 1.082880 3.052193 1.759742 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): 4.5672970 3.9152459 2.4177737 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 231.1234738179 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000066 Rot= 1.000000 0.000000 0.000000 0.000200 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=4724453. 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) = -231.661868365 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 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=4700882. 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= 4.49D-02 5.10D-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= 1.69D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-05 6.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 4.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 2.67D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 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 -0.002230089 -0.011868017 -0.000423770 2 6 -0.001190509 0.000377784 0.000129991 3 1 0.000093878 -0.000643598 -0.000082414 4 1 -0.000195282 -0.000566614 -0.000181548 5 6 0.004760022 0.024974359 0.000085727 6 1 0.000206658 0.000647537 0.000436323 7 1 0.000843465 0.003565719 0.000320437 8 1 -0.000281569 0.000792884 -0.000284746 9 6 -0.004760022 -0.024974359 0.000085727 10 6 0.001190509 -0.000377784 0.000129991 11 1 -0.000843465 -0.003565719 0.000320437 12 1 0.000281569 -0.000792884 -0.000284746 13 6 0.002230089 0.011868017 -0.000423770 14 1 -0.000206658 -0.000647537 0.000436323 15 1 -0.000093878 0.000643598 -0.000082414 16 1 0.000195282 0.000566614 -0.000181548 ------------------------------------------------------------------- Cartesian Forces: Max 0.024974359 RMS 0.005808597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002424 at pt 33 Maximum DWI gradient std dev = 0.005024924 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82749 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 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 0.221064 0.776134 1.227093 2 6 0 -0.287705 1.411619 -0.030925 3 1 0 -0.184084 1.248367 2.113749 4 1 0 1.302122 0.815430 1.281141 5 6 0 0.300092 1.219767 -1.196599 6 1 0 -1.268374 1.852127 0.008000 7 1 0 -0.156643 1.513685 -2.123556 8 1 0 1.279907 0.795413 -1.274209 9 6 0 -0.300092 -1.219767 -1.196599 10 6 0 0.287705 -1.411619 -0.030925 11 1 0 0.156643 -1.513685 -2.123556 12 1 0 -1.279907 -0.795413 -1.274209 13 6 0 -0.221064 -0.776134 1.227093 14 1 0 1.268374 -1.852127 0.008000 15 1 0 0.184084 -1.248367 2.113749 16 1 0 -1.302122 -0.815430 1.281141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498432 0.000000 3 H 1.083193 2.153372 0.000000 4 H 1.083122 2.145812 1.757692 0.000000 5 C 2.465227 1.319511 3.345691 2.703100 0.000000 6 H 2.205080 1.075767 2.444256 3.050095 2.076301 7 H 3.451593 2.099214 4.245692 3.769286 1.074357 8 H 2.716253 2.093531 3.718426 2.555525 1.070578 9 C 3.182689 2.878045 4.130805 3.584455 2.512280 10 C 2.524542 2.881279 3.449310 2.776744 2.878045 11 H 4.058851 3.624080 5.069495 4.281222 2.889911 12 H 3.313486 2.720517 4.105621 3.973853 2.561909 13 C 1.614005 2.524542 2.210459 2.203655 3.182689 14 H 3.080714 3.615928 4.019562 2.955991 3.438774 15 H 2.210459 3.449310 2.523734 2.490483 4.130805 16 H 2.203655 2.776744 2.490483 3.072751 3.584455 6 7 8 9 10 6 H 0.000000 7 H 2.427761 0.000000 8 H 3.042111 1.816860 0.000000 9 C 3.438774 2.889911 2.561909 0.000000 10 C 3.615928 3.624080 2.720517 1.319511 0.000000 11 H 4.231181 3.043536 2.704634 1.074357 2.099214 12 H 2.941711 2.704634 3.013865 1.070578 2.093531 13 C 3.080714 4.058851 3.313486 2.465227 1.498432 14 H 4.489609 4.231181 2.941711 2.076301 1.075767 15 H 4.019562 5.069495 4.105621 3.345691 2.153372 16 H 2.955991 4.281222 3.973853 2.703100 2.145812 11 12 13 14 15 11 H 0.000000 12 H 1.816860 0.000000 13 C 3.451593 2.716253 0.000000 14 H 2.427761 3.042111 2.205080 0.000000 15 H 4.245692 3.718426 1.083193 2.444256 0.000000 16 H 3.769286 2.555525 1.083122 3.050095 1.757692 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): 4.5704714 3.8673152 2.4007513 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 230.8091661378 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000080 Rot= 1.000000 0.000000 0.000000 0.000194 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=4724453. 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) = -231.665610746 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 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=4700882. 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= 4.49D-02 4.96D-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= 1.57D-03 8.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 6.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 4.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.18D-10 4.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 2.83D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 294 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 -0.001071573 -0.007282280 -0.000925554 2 6 -0.000839945 0.001197488 0.000349841 3 1 0.000139850 -0.000406587 -0.000074709 4 1 -0.000091021 -0.000401888 -0.000227060 5 6 0.003899262 0.022285185 0.000320010 6 1 0.000191176 0.000595453 0.000437400 7 1 0.000774615 0.003344704 0.000441497 8 1 -0.000184384 0.000948146 -0.000321425 9 6 -0.003899262 -0.022285185 0.000320010 10 6 0.000839945 -0.001197488 0.000349841 11 1 -0.000774615 -0.003344704 0.000441497 12 1 0.000184384 -0.000948146 -0.000321425 13 6 0.001071573 0.007282280 -0.000925554 14 1 -0.000191176 -0.000595453 0.000437400 15 1 -0.000139850 0.000406587 -0.000074709 16 1 0.000091021 0.000401888 -0.000227060 ------------------------------------------------------------------- Cartesian Forces: Max 0.022285185 RMS 0.004929702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000847 at pt 33 Maximum DWI gradient std dev = 0.005248752 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14139 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 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 0.220199 0.768513 1.225665 2 6 0 -0.288631 1.413768 -0.030263 3 1 0 -0.181498 1.243456 2.112712 4 1 0 1.301448 0.810263 1.277243 5 6 0 0.304807 1.247906 -1.196018 6 1 0 -1.265843 1.861390 0.014627 7 1 0 -0.146327 1.564854 -2.118139 8 1 0 1.278531 0.810469 -1.279098 9 6 0 -0.304807 -1.247906 -1.196018 10 6 0 0.288631 -1.413768 -0.030263 11 1 0 0.146327 -1.564854 -2.118139 12 1 0 -1.278531 -0.810469 -1.279098 13 6 0 -0.220199 -0.768513 1.225665 14 1 0 1.265843 -1.861390 0.014627 15 1 0 0.181498 -1.243456 2.112712 16 1 0 -1.301448 -0.810263 1.277243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500872 0.000000 3 H 1.083413 2.152400 0.000000 4 H 1.083283 2.145260 1.756358 0.000000 5 C 2.470126 1.318584 3.344279 2.702192 0.000000 6 H 2.206652 1.075790 2.441230 3.047958 2.075805 7 H 3.456808 2.098167 4.243186 3.767503 1.074377 8 H 2.719497 2.092739 3.718002 2.556444 1.070697 9 C 3.194702 2.905814 4.143644 3.596266 2.569183 10 C 2.518807 2.885861 3.445897 2.771585 2.905814 11 H 4.078122 3.663414 5.088632 4.301640 2.964294 12 H 3.318616 2.736188 4.114179 3.977178 2.598224 13 C 1.598874 2.518807 2.199175 2.193309 3.194702 14 H 3.078372 3.625612 4.017067 2.955198 3.472315 15 H 2.199175 3.445897 2.513265 2.483960 4.143644 16 H 2.193309 2.771585 2.483960 3.066133 3.596266 6 7 8 9 10 6 H 0.000000 7 H 2.426920 0.000000 8 H 3.041710 1.817500 0.000000 9 C 3.472315 2.964294 2.598224 0.000000 10 C 3.625612 3.663414 2.736188 1.318584 0.000000 11 H 4.275753 3.143361 2.761890 1.074377 2.098167 12 H 2.968622 2.761890 3.027542 1.070697 2.092739 13 C 3.078372 4.078122 3.318616 2.470126 1.500872 14 H 4.502057 4.275753 2.968622 2.075805 1.075790 15 H 4.017067 5.088632 4.114179 3.344279 2.152400 16 H 2.955198 4.301640 3.977178 2.702192 2.145260 11 12 13 14 15 11 H 0.000000 12 H 1.817500 0.000000 13 C 3.456808 2.719497 0.000000 14 H 2.426920 3.041710 2.206652 0.000000 15 H 4.243186 3.718002 1.083413 2.441230 0.000000 16 H 3.767503 2.556444 1.083283 3.047958 1.756358 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): 4.5761465 3.8100533 2.3807935 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 230.4012934825 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000090 Rot= 1.000000 0.000000 0.000000 0.000176 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=4724369. 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) = -231.668863543 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 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=4700776. 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= 4.48D-02 4.92D-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= 1.47D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-05 6.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 3.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.55D-12 2.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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 -0.000269411 -0.004244645 -0.001204049 2 6 -0.000531181 0.002011326 0.000435916 3 1 0.000182253 -0.000234459 -0.000068333 4 1 -0.000018825 -0.000276154 -0.000255128 5 6 0.003097767 0.019754781 0.000487158 6 1 0.000163654 0.000539103 0.000412511 7 1 0.000668977 0.002993730 0.000511374 8 1 -0.000109223 0.001027071 -0.000319450 9 6 -0.003097767 -0.019754781 0.000487158 10 6 0.000531181 -0.002011326 0.000435916 11 1 -0.000668977 -0.002993730 0.000511374 12 1 0.000109223 -0.001027071 -0.000319450 13 6 0.000269411 0.004244645 -0.001204049 14 1 -0.000163654 -0.000539103 0.000412511 15 1 -0.000182253 0.000234458 -0.000068333 16 1 0.000018825 0.000276154 -0.000255128 ------------------------------------------------------------------- Cartesian Forces: Max 0.019754781 RMS 0.004260791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005695958 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45542 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 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 0.220188 0.763432 1.223714 2 6 0 -0.289279 1.417329 -0.029398 3 1 0 -0.177872 1.240213 2.111631 4 1 0 1.301651 0.806098 1.272426 5 6 0 0.309092 1.276279 -1.195140 6 1 0 -1.263462 1.870918 0.021659 7 1 0 -0.136715 1.616579 -2.111486 8 1 0 1.277793 0.828630 -1.284416 9 6 0 -0.309092 -1.276279 -1.195140 10 6 0 0.289279 -1.417329 -0.029398 11 1 0 0.136715 -1.616579 -2.111486 12 1 0 -1.277793 -0.828630 -1.284416 13 6 0 -0.220188 -0.763432 1.223714 14 1 0 1.263462 -1.870918 0.021659 15 1 0 0.177872 -1.240213 2.111631 16 1 0 -1.301651 -0.806098 1.272426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502475 0.000000 3 H 1.083591 2.151229 0.000000 4 H 1.083400 2.144623 1.755480 0.000000 5 C 2.474222 1.317914 3.342629 2.700949 0.000000 6 H 2.207414 1.075816 2.438088 3.045991 2.075360 7 H 3.461041 2.097157 4.240055 3.765188 1.074354 8 H 2.722773 2.092212 3.717727 2.557052 1.070861 9 C 3.208024 2.935111 4.157486 3.608278 2.626349 10 C 2.516105 2.893099 3.444527 2.768261 2.935111 11 H 4.098168 3.704209 5.108321 4.321724 3.039413 12 H 3.327059 2.756186 4.125902 3.982876 2.637578 13 C 1.589102 2.516105 2.191981 2.186730 3.208024 14 H 3.077849 3.636782 4.015540 2.955044 3.506604 15 H 2.191981 3.444527 2.505807 2.480832 4.157486 16 H 2.186730 2.768261 2.480832 3.062083 3.608278 6 7 8 9 10 6 H 0.000000 7 H 2.425810 0.000000 8 H 3.041410 1.818170 0.000000 9 C 3.506604 3.039413 2.637578 0.000000 10 C 3.636782 3.704209 2.756186 1.317914 0.000000 11 H 4.321277 3.244699 2.822260 1.074354 2.097157 12 H 2.998932 2.822260 3.045904 1.070861 2.092212 13 C 3.077849 4.098168 3.327059 2.474222 1.502475 14 H 4.515160 4.321277 2.998932 2.075360 1.075816 15 H 4.015540 5.108321 4.125902 3.342629 2.151229 16 H 2.955044 4.321724 3.982876 2.700949 2.144623 11 12 13 14 15 11 H 0.000000 12 H 1.818170 0.000000 13 C 3.461041 2.722773 0.000000 14 H 2.425810 3.041410 2.207414 0.000000 15 H 4.240055 3.717727 1.083591 2.438088 0.000000 16 H 3.765188 2.557052 1.083400 3.045991 1.755480 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): 4.5841044 3.7463179 2.3586764 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 229.9221243041 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000101 Rot= 1.000000 0.000000 0.000000 0.000153 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=4724369. 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) = -231.671714872 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 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=4700776. 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= 4.46D-02 4.89D-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= 1.38D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-08 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 3.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.95D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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 0.000215912 -0.002514549 -0.001351311 2 6 -0.000288789 0.002640446 0.000473847 3 1 0.000213709 -0.000139954 -0.000060686 4 1 0.000023790 -0.000204466 -0.000268617 5 6 0.002408230 0.017447233 0.000594304 6 1 0.000133290 0.000483686 0.000379162 7 1 0.000548929 0.002600482 0.000526741 8 1 -0.000057197 0.001044984 -0.000293441 9 6 -0.002408230 -0.017447233 0.000594303 10 6 0.000288789 -0.002640446 0.000473847 11 1 -0.000548929 -0.002600482 0.000526742 12 1 0.000057197 -0.001044984 -0.000293441 13 6 -0.000215912 0.002514549 -0.001351311 14 1 -0.000133290 -0.000483686 0.000379162 15 1 -0.000213709 0.000139954 -0.000060686 16 1 -0.000023790 0.000204466 -0.000268617 ------------------------------------------------------------------- Cartesian Forces: Max 0.017447233 RMS 0.003736843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006132902 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 3.76958 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 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 0.220832 0.759896 1.221303 2 6 0 -0.289666 1.422237 -0.028355 3 1 0 -0.173215 1.237852 2.110567 4 1 0 1.302536 0.802354 1.266776 5 6 0 0.312891 1.304687 -1.194002 6 1 0 -1.261314 1.880567 0.028995 7 1 0 -0.128165 1.667427 -2.103957 8 1 0 1.277567 0.849298 -1.289838 9 6 0 -0.312891 -1.304687 -1.194002 10 6 0 0.289666 -1.422237 -0.028355 11 1 0 0.128165 -1.667427 -2.103957 12 1 0 -1.277567 -0.849298 -1.289838 13 6 0 -0.220832 -0.759896 1.221303 14 1 0 1.261314 -1.880567 0.028995 15 1 0 0.173215 -1.237852 2.110567 16 1 0 -1.302536 -0.802354 1.266776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503645 0.000000 3 H 1.083746 2.150010 0.000000 4 H 1.083492 2.143998 1.754846 0.000000 5 C 2.477694 1.317431 3.340799 2.699475 0.000000 6 H 2.207772 1.075851 2.435155 3.044335 2.074965 7 H 3.464501 2.096265 4.236600 3.762593 1.074304 8 H 2.725897 2.091846 3.717324 2.557168 1.071058 9 C 3.221965 2.965702 4.171833 3.620035 2.683363 10 C 2.515569 2.902871 3.444608 2.766239 2.965702 11 H 4.117990 3.745495 5.127737 4.340600 3.113776 12 H 3.337744 2.779778 4.139873 3.990134 2.679252 13 C 1.582667 2.515569 2.187248 2.182509 3.221965 14 H 3.078351 3.649293 4.014393 2.954973 3.541337 15 H 2.187248 3.444608 2.499825 2.479877 4.171833 16 H 2.182509 2.766239 2.479877 3.059656 3.620035 6 7 8 9 10 6 H 0.000000 7 H 2.424653 0.000000 8 H 3.041176 1.818848 0.000000 9 C 3.541337 3.113776 2.679252 0.000000 10 C 3.649293 3.745495 2.779778 1.317431 0.000000 11 H 4.366737 3.344690 2.884063 1.074304 2.096265 12 H 3.031790 2.884063 3.068215 1.071058 2.091846 13 C 3.078351 4.117990 3.337744 2.477694 1.503645 14 H 4.528772 4.366737 3.031790 2.074965 1.075851 15 H 4.014393 5.127737 4.139873 3.340799 2.150010 16 H 2.954973 4.340600 3.990134 2.699475 2.143998 11 12 13 14 15 11 H 0.000000 12 H 1.818848 0.000000 13 C 3.464501 2.725897 0.000000 14 H 2.424653 3.041176 2.207772 0.000000 15 H 4.236600 3.717324 1.083746 2.435155 0.000000 16 H 3.762593 2.557168 1.083492 3.044335 1.754846 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): 4.5941752 3.6788505 2.3352109 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 229.3989911855 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000129 Ang= 0.01 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=4724309. 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) = -231.674225686 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 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=4700692. 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= 4.44D-02 4.88D-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= 1.30D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-08 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.96D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 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 0.000504021 -0.001605170 -0.001431519 2 6 -0.000111972 0.003010868 0.000500352 3 1 0.000235823 -0.000098753 -0.000052984 4 1 0.000047926 -0.000172742 -0.000273698 5 6 0.001839094 0.015370772 0.000662662 6 1 0.000106032 0.000428839 0.000347118 7 1 0.000432664 0.002223665 0.000505963 8 1 -0.000024316 0.001021294 -0.000257894 9 6 -0.001839094 -0.015370772 0.000662661 10 6 0.000111972 -0.003010868 0.000500352 11 1 -0.000432664 -0.002223665 0.000505963 12 1 0.000024316 -0.001021294 -0.000257894 13 6 -0.000504021 0.001605170 -0.001431519 14 1 -0.000106032 -0.000428839 0.000347118 15 1 -0.000235823 0.000098753 -0.000052984 16 1 -0.000047926 0.000172742 -0.000273698 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370772 RMS 0.003299488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006331112 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08382 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 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 0.222020 0.757207 1.218450 2 6 0 -0.289821 1.428282 -0.027126 3 1 0 -0.167494 1.235792 2.109547 4 1 0 1.303995 0.798531 1.260302 5 6 0 0.316196 1.333035 -1.192624 6 1 0 -1.259424 1.890178 0.036643 7 1 0 -0.120836 1.716758 -2.095816 8 1 0 1.277733 0.871995 -1.295191 9 6 0 -0.316196 -1.333035 -1.192624 10 6 0 0.289821 -1.428282 -0.027126 11 1 0 0.120836 -1.716758 -2.095816 12 1 0 -1.277733 -0.871995 -1.295191 13 6 0 -0.222020 -0.757207 1.218450 14 1 0 1.259424 -1.890178 0.036643 15 1 0 0.167494 -1.235792 2.109547 16 1 0 -1.303995 -0.798531 1.260302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504587 0.000000 3 H 1.083891 2.148811 0.000000 4 H 1.083572 2.143433 1.754336 0.000000 5 C 2.480670 1.317086 3.338824 2.697830 0.000000 6 H 2.207933 1.075892 2.432583 3.043049 2.074629 7 H 3.467369 2.095532 4.233035 3.759895 1.074242 8 H 2.728754 2.091572 3.716621 2.556684 1.071276 9 C 3.236057 2.997324 4.186325 3.631176 2.740045 10 C 2.516429 2.914781 3.445547 2.764908 2.997324 11 H 4.137040 3.786740 5.146432 4.357760 3.186716 12 H 3.349918 2.806285 4.155434 3.998315 2.722735 13 C 1.578169 2.516429 2.183820 2.179631 3.236057 14 H 3.079208 3.662841 4.013068 2.954401 3.576294 15 H 2.183820 3.445547 2.494181 2.480185 4.186325 16 H 2.179631 2.764908 2.480185 3.058139 3.631176 6 7 8 9 10 6 H 0.000000 7 H 2.423601 0.000000 8 H 3.040994 1.819511 0.000000 9 C 3.576294 3.186716 2.722735 0.000000 10 C 3.662841 3.786740 2.806285 1.317086 0.000000 11 H 4.411631 3.442011 2.946363 1.074242 2.095532 12 H 3.066549 2.946363 3.093850 1.071276 2.091572 13 C 3.079208 4.137040 3.349918 2.480670 1.504587 14 H 4.542652 4.411631 3.066549 2.074629 1.075892 15 H 4.013068 5.146432 4.155434 3.338824 2.148811 16 H 2.954401 4.357760 3.998315 2.697830 2.143433 11 12 13 14 15 11 H 0.000000 12 H 1.819511 0.000000 13 C 3.467369 2.728754 0.000000 14 H 2.423601 3.040994 2.207933 0.000000 15 H 4.233035 3.716621 1.083891 2.432583 0.000000 16 H 3.759895 2.556684 1.083572 3.043049 1.754336 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): 4.6062775 3.6096945 2.3110518 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 228.8547089597 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000120 Rot= 1.000000 0.000000 0.000000 0.000108 Ang= 0.01 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=4724281. 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) = -231.676439418 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 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=4700654. 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= 4.42D-02 4.87D-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= 1.28D-03 9.27D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-05 6.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.17D-10 3.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.96D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 295 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 0.000692320 -0.001129380 -0.001469329 2 6 0.000011816 0.003137535 0.000521090 3 1 0.000252939 -0.000083159 -0.000046875 4 1 0.000062525 -0.000162823 -0.000275343 5 6 0.001378148 0.013513625 0.000705117 6 1 0.000083297 0.000372860 0.000318606 7 1 0.000329686 0.001888749 0.000468587 8 1 -0.000004672 0.000973138 -0.000221852 9 6 -0.001378148 -0.013513625 0.000705116 10 6 -0.000011816 -0.003137535 0.000521090 11 1 -0.000329686 -0.001888749 0.000468587 12 1 0.000004672 -0.000973138 -0.000221852 13 6 -0.000692320 0.001129380 -0.001469329 14 1 -0.000083297 -0.000372860 0.000318606 15 1 -0.000252939 0.000083159 -0.000046875 16 1 -0.000062525 0.000162823 -0.000275343 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513625 RMS 0.002918067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006340227 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.39809 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 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 0.223729 0.754955 1.215166 2 6 0 -0.289776 1.435198 -0.025700 3 1 0 -0.160602 1.233743 2.108570 4 1 0 1.306001 0.794282 1.252941 5 6 0 0.319019 1.361277 -1.191022 6 1 0 -1.257807 1.899538 0.044638 7 1 0 -0.114790 1.764387 -2.087219 8 1 0 1.278205 0.896391 -1.300407 9 6 0 -0.319019 -1.361277 -1.191022 10 6 0 0.289776 -1.435198 -0.025700 11 1 0 0.114790 -1.764387 -2.087219 12 1 0 -1.278205 -0.896391 -1.300407 13 6 0 -0.223729 -0.754955 1.215166 14 1 0 1.257807 -1.899538 0.044638 15 1 0 0.160602 -1.233743 2.108570 16 1 0 -1.306001 -0.794282 1.252941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505379 0.000000 3 H 1.084029 2.147645 0.000000 4 H 1.083644 2.142942 1.753896 0.000000 5 C 2.483233 1.316841 3.336706 2.696029 0.000000 6 H 2.207975 1.075938 2.430423 3.042153 2.074358 7 H 3.469769 2.094958 4.229460 3.757182 1.074177 8 H 2.731306 2.091352 3.715521 2.555540 1.071505 9 C 3.250039 3.029703 4.200777 3.641439 2.796317 10 C 2.518111 2.928319 3.446911 2.763732 3.029703 11 H 4.155081 3.827647 5.164230 4.372921 3.258014 12 H 3.363162 2.835168 4.172245 4.007004 2.767698 13 C 1.574817 2.518111 2.181072 2.177530 3.250039 14 H 3.079901 3.677013 4.011129 2.952793 3.611245 15 H 2.181072 3.446911 2.488305 2.481315 4.200777 16 H 2.177530 2.763732 2.481315 3.057137 3.641439 6 7 8 9 10 6 H 0.000000 7 H 2.422720 0.000000 8 H 3.040856 1.820144 0.000000 9 C 3.611245 3.258014 2.767698 0.000000 10 C 3.677013 3.827647 2.835168 1.316841 0.000000 11 H 4.455691 3.536234 3.008712 1.074177 2.094958 12 H 3.102706 3.008712 3.122387 1.071505 2.091352 13 C 3.079901 4.155081 3.363162 2.483233 1.505379 14 H 4.556456 4.455691 3.102706 2.074358 1.075938 15 H 4.011129 5.164230 4.172245 3.336706 2.147645 16 H 2.952793 4.372921 4.007004 2.696029 2.142942 11 12 13 14 15 11 H 0.000000 12 H 1.820144 0.000000 13 C 3.469769 2.731306 0.000000 14 H 2.422720 3.040856 2.207975 0.000000 15 H 4.229460 3.715521 1.084029 2.430423 0.000000 16 H 3.757182 2.555540 1.083644 3.042153 1.753896 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): 4.6203431 3.5402419 2.2866754 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 228.3053106529 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000124 Rot= 1.000000 0.000000 0.000000 0.000091 Ang= 0.01 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=4724141. 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) = -231.678390896 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 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=4700472. 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= 4.40D-02 4.87D-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= 1.28D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-05 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-10 3.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.95D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 293 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 0.000832534 -0.000867413 -0.001470516 2 6 0.000097226 0.003075349 0.000532123 3 1 0.000267855 -0.000076432 -0.000042893 4 1 0.000072034 -0.000162769 -0.000275715 5 6 0.001008641 0.011859975 0.000727167 6 1 0.000064349 0.000315143 0.000292644 7 1 0.000242505 0.001600639 0.000426401 8 1 0.000006787 0.000913051 -0.000189211 9 6 -0.001008641 -0.011859975 0.000727167 10 6 -0.000097226 -0.003075349 0.000532124 11 1 -0.000242505 -0.001600639 0.000426401 12 1 -0.000006787 -0.000913051 -0.000189211 13 6 -0.000832535 0.000867413 -0.001470517 14 1 -0.000064349 -0.000315143 0.000292644 15 1 -0.000267855 0.000076432 -0.000042893 16 1 -0.000072034 0.000162769 -0.000275715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011859975 RMS 0.002578855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006285104 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71238 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 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 0.225987 0.752914 1.211474 2 6 0 -0.289553 1.442714 -0.024074 3 1 0 -0.152384 1.231619 2.107625 4 1 0 1.308579 0.789370 1.244603 5 6 0 0.321379 1.389388 -1.189206 6 1 0 -1.256489 1.908380 0.052995 7 1 0 -0.110054 1.810317 -2.078253 8 1 0 1.278939 0.922289 -1.305475 9 6 0 -0.321379 -1.389388 -1.189206 10 6 0 0.289553 -1.442714 -0.024074 11 1 0 0.110054 -1.810317 -2.078253 12 1 0 -1.278939 -0.922289 -1.305475 13 6 0 -0.225987 -0.752914 1.211474 14 1 0 1.256489 -1.908380 0.052995 15 1 0 0.152384 -1.231619 2.107625 16 1 0 -1.308579 -0.789370 1.244603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506049 0.000000 3 H 1.084163 2.146512 0.000000 4 H 1.083712 2.142527 1.753512 0.000000 5 C 2.485450 1.316667 3.334432 2.694069 0.000000 6 H 2.207920 1.075988 2.428695 3.041658 2.074146 7 H 3.471790 2.094518 4.225903 3.754493 1.074114 8 H 2.733574 2.091171 3.713977 2.553712 1.071738 9 C 3.263791 3.062573 4.215131 3.650640 2.852146 10 C 2.520199 2.942968 3.448406 2.762274 3.062573 11 H 4.172038 3.868017 5.181103 4.385910 3.327639 12 H 3.377298 2.866028 4.190191 4.015959 2.813963 13 C 1.572196 2.520199 2.178733 2.175921 3.263791 14 H 3.080016 3.691344 4.008245 2.949662 3.645926 15 H 2.178733 3.448406 2.482021 2.483141 4.215131 16 H 2.175921 2.762274 2.483141 3.056458 3.650640 6 7 8 9 10 6 H 0.000000 7 H 2.422013 0.000000 8 H 3.040758 1.820736 0.000000 9 C 3.645926 3.327639 2.813963 0.000000 10 C 3.691344 3.868017 2.866028 1.316667 0.000000 11 H 4.498707 3.627319 3.070931 1.074114 2.094518 12 H 3.139847 3.070931 3.153603 1.071738 2.091171 13 C 3.080016 4.172038 3.377298 2.485450 1.506049 14 H 4.569762 4.498707 3.139847 2.074146 1.075988 15 H 4.008245 5.181103 4.190191 3.334432 2.146512 16 H 2.949662 4.385910 4.015959 2.694069 2.142527 11 12 13 14 15 11 H 0.000000 12 H 1.820736 0.000000 13 C 3.471790 2.733574 0.000000 14 H 2.422013 3.040758 2.207920 0.000000 15 H 4.225903 3.713977 1.084163 2.428695 0.000000 16 H 3.754493 2.553712 1.083712 3.041658 1.753512 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): 4.6362640 3.4714336 2.2624180 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 227.7612835989 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000121 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 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=4724111. 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) = -231.680110108 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 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=4700430. 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 4.87D-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 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-07 4.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 3.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.93D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 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 0.000944544 -0.000713201 -0.001438693 2 6 0.000156825 0.002884754 0.000530270 3 1 0.000281094 -0.000071696 -0.000040915 4 1 0.000077883 -0.000166357 -0.000274968 5 6 0.000715030 0.010393196 0.000732537 6 1 0.000048325 0.000256533 0.000267918 7 1 0.000170221 0.001355618 0.000384674 8 1 0.000013413 0.000849052 -0.000160824 9 6 -0.000715030 -0.010393196 0.000732537 10 6 -0.000156825 -0.002884754 0.000530270 11 1 -0.000170221 -0.001355618 0.000384674 12 1 -0.000013413 -0.000849052 -0.000160824 13 6 -0.000944544 0.000713201 -0.001438693 14 1 -0.000048325 -0.000256533 0.000267918 15 1 -0.000281094 0.000071696 -0.000040914 16 1 -0.000077883 0.000166357 -0.000274968 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393196 RMS 0.002275424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006254809 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02668 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 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 0.228837 0.750949 1.207405 2 6 0 -0.289165 1.450582 -0.022253 3 1 0 -0.142681 1.229424 2.106698 4 1 0 1.311763 0.783632 1.235203 5 6 0 0.323299 1.417354 -1.187187 6 1 0 -1.255508 1.916410 0.061698 7 1 0 -0.106649 1.854609 -2.068969 8 1 0 1.279925 0.949591 -1.310406 9 6 0 -0.323299 -1.417354 -1.187187 10 6 0 0.289165 -1.450582 -0.022253 11 1 0 0.106649 -1.854609 -2.068969 12 1 0 -1.279925 -0.949591 -1.310406 13 6 0 -0.228837 -0.750949 1.207405 14 1 0 1.255508 -1.916410 0.061698 15 1 0 0.142681 -1.229424 2.106698 16 1 0 -1.311763 -0.783632 1.235203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506609 0.000000 3 H 1.084293 2.145414 0.000000 4 H 1.083775 2.142192 1.753180 0.000000 5 C 2.487386 1.316544 3.331986 2.691958 0.000000 6 H 2.207765 1.076041 2.427418 3.041576 2.073982 7 H 3.473506 2.094182 4.222363 3.751858 1.074052 8 H 2.735620 2.091023 3.711969 2.551212 1.071970 9 C 3.277264 3.095689 4.229389 3.658652 2.907517 10 C 2.522387 2.958245 3.449833 2.760183 3.095689 11 H 4.187898 3.907685 5.197078 4.396608 3.395618 12 H 3.392281 2.898582 4.209279 4.025051 2.861457 13 C 1.570083 2.522387 2.176700 2.174663 3.277264 14 H 3.079205 3.705361 4.004151 2.944572 3.680042 15 H 2.176700 3.449833 2.475351 2.485689 4.229389 16 H 2.174663 2.760183 2.485689 3.056010 3.658652 6 7 8 9 10 6 H 0.000000 7 H 2.421454 0.000000 8 H 3.040697 1.821281 0.000000 9 C 3.680042 3.395618 2.861457 0.000000 10 C 3.705361 3.907685 2.898582 1.316544 0.000000 11 H 4.540463 3.715345 3.132975 1.074052 2.094182 12 H 3.177614 3.132975 3.187433 1.071970 2.091023 13 C 3.079205 4.187898 3.392281 2.487386 1.506609 14 H 4.582109 4.540463 3.177614 2.073982 1.076041 15 H 4.004151 5.197078 4.209279 3.331986 2.145414 16 H 2.944572 4.396608 4.025051 2.691958 2.142192 11 12 13 14 15 11 H 0.000000 12 H 1.821281 0.000000 13 C 3.473506 2.735620 0.000000 14 H 2.421454 3.040697 2.207765 0.000000 15 H 4.222363 3.711969 1.084293 2.427418 0.000000 16 H 3.751858 2.551212 1.083775 3.041576 1.753180 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): 4.6538948 3.4039242 2.2385217 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 227.2295261697 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000060 Ang= 0.01 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=4724083. 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) = -231.681623675 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 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=4700392. 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= 4.35D-02 4.87D-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= 1.26D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-10 3.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 292 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 0.001032678 -0.000617139 -0.001380044 2 6 0.000199605 0.002617477 0.000515034 3 1 0.000291812 -0.000067193 -0.000040752 4 1 0.000080140 -0.000170382 -0.000272479 5 6 0.000484374 0.009096198 0.000725424 6 1 0.000034919 0.000198861 0.000243627 7 1 0.000111082 0.001147857 0.000345403 8 1 0.000017013 0.000785609 -0.000136214 9 6 -0.000484374 -0.009096198 0.000725424 10 6 -0.000199605 -0.002617477 0.000515034 11 1 -0.000111082 -0.001147857 0.000345404 12 1 -0.000017013 -0.000785609 -0.000136214 13 6 -0.001032678 0.000617139 -0.001380044 14 1 -0.000034919 -0.000198861 0.000243627 15 1 -0.000291812 0.000067193 -0.000040752 16 1 -0.000080140 0.000170382 -0.000272479 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096198 RMS 0.002004122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006311675 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34098 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 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 0.232318 0.748969 1.202996 2 6 0 -0.288618 1.458580 -0.020251 3 1 0 -0.131369 1.227188 2.105771 4 1 0 1.315575 0.776951 1.224684 5 6 0 0.324807 1.445158 -1.184974 6 1 0 -1.254903 1.923342 0.070706 7 1 0 -0.104585 1.897327 -2.059404 8 1 0 1.281177 0.978250 -1.315207 9 6 0 -0.324807 -1.445158 -1.184974 10 6 0 0.288618 -1.458580 -0.020251 11 1 0 0.104585 -1.897327 -2.059404 12 1 0 -1.281177 -0.978250 -1.315207 13 6 0 -0.232318 -0.748969 1.202996 14 1 0 1.254903 -1.923342 0.070706 15 1 0 0.131369 -1.227188 2.105771 16 1 0 -1.315575 -0.776951 1.224684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507068 0.000000 3 H 1.084419 2.144351 0.000000 4 H 1.083836 2.141942 1.752905 0.000000 5 C 2.489103 1.316454 3.329356 2.689717 0.000000 6 H 2.207500 1.076096 2.426612 3.041913 2.073855 7 H 3.474980 2.093923 4.218825 3.749311 1.073993 8 H 2.737521 2.090905 3.709494 2.548088 1.072198 9 C 3.290438 3.128831 4.243567 3.665389 2.962419 10 C 2.524435 2.973721 3.451044 2.757191 3.128831 11 H 4.202672 3.946500 5.212193 4.404940 3.461983 12 H 3.408122 2.932613 4.229551 4.034216 2.910163 13 C 1.568344 2.524435 2.174946 2.173678 3.290438 14 H 3.077174 3.718618 3.998634 2.937163 3.713301 15 H 2.174946 3.451044 2.468399 2.489023 4.243567 16 H 2.173678 2.757191 2.489023 3.055743 3.665389 6 7 8 9 10 6 H 0.000000 7 H 2.421007 0.000000 8 H 3.040667 1.821777 0.000000 9 C 3.713301 3.461983 2.910163 0.000000 10 C 3.718618 3.946500 2.932613 1.316454 0.000000 11 H 4.580730 3.800414 3.194861 1.073993 2.093923 12 H 3.215692 3.194861 3.223903 1.072198 2.090905 13 C 3.077174 4.202672 3.408122 2.489103 1.507068 14 H 4.593048 4.580730 3.215692 2.073855 1.076096 15 H 3.998634 5.212193 4.229551 3.329356 2.144351 16 H 2.937163 4.404940 4.034216 2.689717 2.141942 11 12 13 14 15 11 H 0.000000 12 H 1.821777 0.000000 13 C 3.474980 2.737521 0.000000 14 H 2.421007 3.040667 2.207500 0.000000 15 H 4.218825 3.709494 1.084419 2.426612 0.000000 16 H 3.749311 2.548088 1.083836 3.041913 1.752905 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): 4.6730802 3.3381786 2.2151674 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 226.7148052003 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000095 Rot= 1.000000 0.000000 0.000000 0.000045 Ang= 0.01 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=4724083. 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) = -231.682955506 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 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=4700392. 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= 4.32D-02 4.87D-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= 1.26D-03 9.81D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-05 5.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.97D-08 4.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 2.85D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 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 0.001095253 -0.000553963 -0.001302100 2 6 0.000230930 0.002313747 0.000487541 3 1 0.000298733 -0.000063009 -0.000042280 4 1 0.000078503 -0.000172951 -0.000267563 5 6 0.000306384 0.007951982 0.000710140 6 1 0.000024301 0.000144356 0.000219435 7 1 0.000063608 0.000971838 0.000309341 8 1 0.000018325 0.000724743 -0.000114514 9 6 -0.000306384 -0.007951982 0.000710139 10 6 -0.000230930 -0.002313747 0.000487541 11 1 -0.000063608 -0.000971838 0.000309341 12 1 -0.000018326 -0.000724743 -0.000114514 13 6 -0.001095253 0.000553963 -0.001302100 14 1 -0.000024301 -0.000144356 0.000219435 15 1 -0.000298733 0.000063009 -0.000042280 16 1 -0.000078503 0.000172951 -0.000267563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007951982 RMS 0.001762263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006523665 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65528 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 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 0.236445 0.746913 1.198284 2 6 0 -0.287912 1.466522 -0.018091 3 1 0 -0.118394 1.224939 2.104820 4 1 0 1.320008 0.769271 1.213032 5 6 0 0.325936 1.472784 -1.182574 6 1 0 -1.254698 1.928933 0.079951 7 1 0 -0.103847 1.938535 -2.049583 8 1 0 1.282715 1.008234 -1.319867 9 6 0 -0.325936 -1.472784 -1.182574 10 6 0 0.287912 -1.466522 -0.018091 11 1 0 0.103847 -1.938535 -2.049583 12 1 0 -1.282715 -1.008234 -1.319867 13 6 0 -0.236445 -0.746913 1.198284 14 1 0 1.254698 -1.928933 0.079951 15 1 0 0.118394 -1.224939 2.104820 16 1 0 -1.320008 -0.769271 1.213032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507433 0.000000 3 H 1.084541 2.143327 0.000000 4 H 1.083893 2.141782 1.752689 0.000000 5 C 2.490659 1.316385 3.326532 2.687385 0.000000 6 H 2.207113 1.076155 2.426291 3.042663 2.073751 7 H 3.476262 2.093714 4.215270 3.746892 1.073938 8 H 2.739352 2.090818 3.706555 2.544420 1.072419 9 C 3.303303 3.161801 4.257669 3.670813 3.016838 10 C 2.526165 2.989033 3.451927 2.753117 3.161801 11 H 4.216379 3.984325 5.226474 4.410886 3.526772 12 H 3.424832 2.967940 4.251022 4.043422 2.960077 13 C 1.566890 2.526165 2.173465 2.172919 3.303303 14 H 3.073705 3.730734 3.991540 2.927190 3.745430 15 H 2.173465 3.451927 2.461295 2.493198 4.257669 16 H 2.172919 2.753117 2.493198 3.055617 3.670813 6 7 8 9 10 6 H 0.000000 7 H 2.420633 0.000000 8 H 3.040664 1.822224 0.000000 9 C 3.745430 3.526772 2.960077 0.000000 10 C 3.730734 3.984325 2.967940 1.316385 0.000000 11 H 4.619293 3.882628 3.256633 1.073938 2.093714 12 H 3.253801 3.256633 3.263061 1.072419 2.090818 13 C 3.073705 4.216379 3.424832 2.490659 1.507433 14 H 4.602195 4.619293 3.253801 2.073751 1.076155 15 H 3.991540 5.226474 4.251022 3.326532 2.143327 16 H 2.927190 4.410886 4.043422 2.687385 2.141782 11 12 13 14 15 11 H 0.000000 12 H 1.822224 0.000000 13 C 3.476262 2.739352 0.000000 14 H 2.420633 3.040664 2.207113 0.000000 15 H 4.215270 3.706555 1.084541 2.426292 0.000000 16 H 3.746892 2.544420 1.083893 3.042663 1.752689 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): 4.6936809 3.2745152 2.1924880 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 226.2204826206 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000073 Rot= 1.000000 0.000000 0.000000 0.000029 Ang= 0.00 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=4724023. 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) = -231.684127042 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 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=4700308. 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= 4.29D-02 4.88D-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= 1.25D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-05 5.72D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.95D-08 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 2.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.001129000 -0.000508920 -0.001211893 2 6 0.000253365 0.002003431 0.000449445 3 1 0.000300640 -0.000059591 -0.000045330 4 1 0.000072799 -0.000172799 -0.000259690 5 6 0.000172985 0.006944202 0.000690277 6 1 0.000016797 0.000095166 0.000195283 7 1 0.000026784 0.000822844 0.000276807 8 1 0.000017546 0.000666982 -0.000094899 9 6 -0.000172985 -0.006944202 0.000690277 10 6 -0.000253365 -0.002003431 0.000449445 11 1 -0.000026784 -0.000822844 0.000276807 12 1 -0.000017546 -0.000666982 -0.000094899 13 6 -0.001129000 0.000508920 -0.001211893 14 1 -0.000016797 -0.000095166 0.000195283 15 1 -0.000300640 0.000059591 -0.000045330 16 1 -0.000072799 0.000172799 -0.000259690 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944202 RMS 0.001547380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985465 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96958 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 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 0.241201 0.744742 1.193304 2 6 0 -0.287050 1.474265 -0.015801 3 1 0 -0.103794 1.222689 2.103813 4 1 0 1.325011 0.760597 1.200283 5 6 0 0.326730 1.500217 -1.179985 6 1 0 -1.254898 1.933024 0.089341 7 1 0 -0.104374 1.978308 -2.039526 8 1 0 1.284556 1.039496 -1.324355 9 6 0 -0.326730 -1.500217 -1.179985 10 6 0 0.287050 -1.474265 -0.015801 11 1 0 0.104374 -1.978308 -2.039526 12 1 0 -1.284556 -1.039496 -1.324355 13 6 0 -0.241201 -0.744742 1.193304 14 1 0 1.254898 -1.933024 0.089341 15 1 0 0.103794 -1.222689 2.103813 16 1 0 -1.325011 -0.760597 1.200283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 H 1.084657 2.142344 0.000000 4 H 1.083948 2.141711 1.752534 0.000000 5 C 2.492098 1.316329 3.323507 2.685010 0.000000 6 H 2.206594 1.076218 2.426461 3.043798 2.073658 7 H 3.477397 2.093535 4.211676 3.744639 1.073887 8 H 2.741181 2.090761 3.703162 2.540319 1.072631 9 C 3.315854 3.194439 4.271679 3.674943 3.070767 10 C 2.527455 3.003901 3.452403 2.747878 3.194439 11 H 4.229055 4.021061 5.239940 4.414512 3.590040 12 H 3.442389 3.004384 4.273642 4.052650 3.011184 13 C 1.565655 2.527455 2.172256 2.172352 3.315854 14 H 3.068672 3.741427 3.982796 2.914567 3.776218 15 H 2.172256 3.452403 2.454173 2.498231 4.271679 16 H 2.172352 2.747878 2.498231 3.055592 3.674943 6 7 8 9 10 6 H 0.000000 7 H 2.420296 0.000000 8 H 3.040683 1.822626 0.000000 9 C 3.776218 3.590040 3.011184 0.000000 10 C 3.741427 4.021061 3.004384 1.316329 0.000000 11 H 4.655986 3.962119 3.318349 1.073887 2.093535 12 H 3.291700 3.318349 3.304928 1.072631 2.090761 13 C 3.068672 4.229055 3.442389 2.492098 1.507709 14 H 4.609273 4.655986 3.291700 2.073658 1.076218 15 H 3.982796 5.239940 4.273642 3.323507 2.142344 16 H 2.914567 4.414512 4.052650 2.685010 2.141711 11 12 13 14 15 11 H 0.000000 12 H 1.822626 0.000000 13 C 3.477397 2.741181 0.000000 14 H 2.420296 3.040683 2.206594 0.000000 15 H 4.211676 3.703162 1.084657 2.426461 0.000000 16 H 3.744639 2.540319 1.083948 3.043798 1.752534 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): 4.7155915 3.2131172 2.1705688 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 225.7486981848 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000049 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 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=4723969. 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) = -231.685157265 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 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=4700244. 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= 4.27D-02 4.89D-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 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 3.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.73D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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. 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 0.001131109 -0.000472433 -0.001115076 2 6 0.000267818 0.001707639 0.000402462 3 1 0.000296575 -0.000057212 -0.000049568 4 1 0.000063248 -0.000169082 -0.000248514 5 6 0.000077706 0.006057376 0.000668310 6 1 0.000012578 0.000053018 0.000171248 7 1 -0.000000161 0.000696854 0.000247888 8 1 0.000014769 0.000612060 -0.000076751 9 6 -0.000077706 -0.006057376 0.000668310 10 6 -0.000267818 -0.001707639 0.000402462 11 1 0.000000161 -0.000696854 0.000247888 12 1 -0.000014769 -0.000612060 -0.000076751 13 6 -0.001131109 0.000472433 -0.001115076 14 1 -0.000012578 -0.000053018 0.000171248 15 1 -0.000296575 0.000057212 -0.000049568 16 1 -0.000063248 0.000169082 -0.000248514 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057376 RMS 0.001356901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007808450 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28388 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 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 0.246525 0.742438 1.188088 2 6 0 -0.286036 1.481714 -0.013421 3 1 0 -0.087713 1.220428 2.102709 4 1 0 1.330490 0.751010 1.186533 5 6 0 0.327248 1.527449 -1.177199 6 1 0 -1.255483 1.935556 0.098768 7 1 0 -0.106040 2.016752 -2.029241 8 1 0 1.286712 1.071960 -1.328613 9 6 0 -0.327248 -1.527449 -1.177199 10 6 0 0.286036 -1.481714 -0.013421 11 1 0 0.106040 -2.016752 -2.029241 12 1 0 -1.286712 -1.071960 -1.328613 13 6 0 -0.246525 -0.742438 1.188088 14 1 0 1.255483 -1.935556 0.098768 15 1 0 0.087713 -1.220428 2.102709 16 1 0 -1.330490 -0.751010 1.186533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141403 0.000000 4 H 1.084000 2.141722 1.752436 0.000000 5 C 2.493459 1.316279 3.320279 2.682644 0.000000 6 H 2.205941 1.076284 2.427112 3.045264 2.073567 7 H 3.478417 2.093370 4.208026 3.742583 1.073840 8 H 2.743056 2.090733 3.699332 2.535919 1.072831 9 C 3.328090 3.226630 4.285557 3.677866 3.124222 10 C 2.528247 3.018140 3.452428 2.741501 3.226630 11 H 4.240763 4.056663 5.252607 4.415992 3.651885 12 H 3.460728 3.041765 4.297279 4.061887 3.063449 13 C 1.564594 2.528247 2.171312 2.171949 3.328090 14 H 3.062069 3.750546 3.972428 2.899396 3.805537 15 H 2.171312 3.452428 2.447151 2.504084 4.285557 16 H 2.171949 2.741501 2.504084 3.055630 3.677866 6 7 8 9 10 6 H 0.000000 7 H 2.419966 0.000000 8 H 3.040718 1.822983 0.000000 9 C 3.805537 3.651885 3.063449 0.000000 10 C 3.750546 4.056663 3.041765 1.316279 0.000000 11 H 4.690725 4.039075 3.380090 1.073840 2.093370 12 H 3.329196 3.380090 3.349463 1.072831 2.090733 13 C 3.062069 4.240763 3.460728 2.493459 1.507903 14 H 4.614158 4.690725 3.329196 2.073567 1.076284 15 H 3.972428 5.252607 4.297279 3.320279 2.141403 16 H 2.899396 4.415992 4.061887 2.682644 2.141722 11 12 13 14 15 11 H 0.000000 12 H 1.822983 0.000000 13 C 3.478417 2.743056 0.000000 14 H 2.419966 3.040718 2.205941 0.000000 15 H 4.208026 3.699332 1.084768 2.427112 0.000000 16 H 3.742583 2.535919 1.084000 3.045264 1.752436 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): 4.7387501 3.1540304 2.1494415 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 225.3002771942 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000024 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 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=4723879. 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) = -231.686062605 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700118. 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= 4.25D-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= 1.23D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.88D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 3.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.20D-12 2.67D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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. 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 0.001100366 -0.000438059 -0.001015793 2 6 0.000274486 0.001439921 0.000348284 3 1 0.000285961 -0.000055816 -0.000054446 4 1 0.000050584 -0.000161356 -0.000233896 5 6 0.000015080 0.005276829 0.000645616 6 1 0.000011458 0.000019016 0.000147471 7 1 -0.000018024 0.000590372 0.000222451 8 1 0.000010280 0.000559382 -0.000059687 9 6 -0.000015080 -0.005276830 0.000645616 10 6 -0.000274486 -0.001439921 0.000348284 11 1 0.000018024 -0.000590372 0.000222452 12 1 -0.000010280 -0.000559382 -0.000059687 13 6 -0.001100366 0.000438059 -0.001015793 14 1 -0.000011458 -0.000019016 0.000147471 15 1 -0.000285961 0.000055816 -0.000054446 16 1 -0.000050584 0.000161356 -0.000233896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276830 RMS 0.001188045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009077074 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59819 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 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 0.252314 0.740002 1.182663 2 6 0 -0.284882 1.488824 -0.010996 3 1 0 -0.070411 1.218131 2.101460 4 1 0 1.336308 0.740668 1.171932 5 6 0 0.327566 1.554491 -1.174204 6 1 0 -1.256408 1.936582 0.108102 7 1 0 -0.108655 2.054012 -2.018734 8 1 0 1.289187 1.105523 -1.332563 9 6 0 -0.327566 -1.554491 -1.174204 10 6 0 0.284882 -1.488824 -0.010996 11 1 0 0.108655 -2.054012 -2.018734 12 1 0 -1.289187 -1.105523 -1.332563 13 6 0 -0.252314 -0.740002 1.182663 14 1 0 1.256408 -1.936582 0.108102 15 1 0 0.070411 -1.218131 2.101460 16 1 0 -1.336308 -0.740668 1.171932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084872 2.140500 0.000000 4 H 1.084047 2.141801 1.752384 0.000000 5 C 2.494770 1.316229 3.316850 2.680340 0.000000 6 H 2.205160 1.076353 2.428217 3.046985 2.073469 7 H 3.479349 2.093205 4.204303 3.740741 1.073798 8 H 2.745010 2.090731 3.695092 2.531371 1.073017 9 C 3.340027 3.258318 4.299248 3.679753 3.177257 10 C 2.528546 3.031669 3.452001 2.734126 3.258318 11 H 4.251600 4.091158 5.264503 4.415622 3.712472 12 H 3.479735 3.079904 4.321724 4.071135 3.116832 13 C 1.563670 2.528546 2.170613 2.171686 3.340027 14 H 3.054012 3.758080 3.960573 2.881976 3.833360 15 H 2.170613 3.452001 2.440329 2.510659 4.299248 16 H 2.171686 2.734126 2.510659 3.055688 3.679753 6 7 8 9 10 6 H 0.000000 7 H 2.419619 0.000000 8 H 3.040761 1.823301 0.000000 9 C 3.833360 3.712472 3.116832 0.000000 10 C 3.758080 4.091158 3.079904 1.316229 0.000000 11 H 4.723524 4.113768 3.441969 1.073798 2.093205 12 H 3.366154 3.441969 3.396577 1.073017 2.090731 13 C 3.054012 4.251600 3.479735 2.494770 1.508024 14 H 4.616887 4.723524 3.366154 2.073469 1.076353 15 H 3.960573 5.264503 4.321724 3.316850 2.140500 16 H 2.881976 4.415622 4.071135 2.680340 2.141801 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 C 3.479349 2.745010 0.000000 14 H 2.419619 3.040761 2.205160 0.000000 15 H 4.204303 3.695092 1.084872 2.428217 0.000000 16 H 3.740741 2.531371 1.084047 3.046985 1.752384 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): 4.7631434 3.0971639 2.1290787 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 224.8746075264 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= 0.00 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=4723879. 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) = -231.686856923 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700118. 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= 4.25D-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= 1.23D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.84D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 3.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-12 2.60D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001037884 -0.000401592 -0.000916893 2 6 0.000273459 0.001207215 0.000288515 3 1 0.000268708 -0.000055043 -0.000059206 4 1 0.000036015 -0.000149609 -0.000215943 5 6 -0.000019829 0.004588646 0.000622808 6 1 0.000012812 -0.000006536 0.000124102 7 1 -0.000027842 0.000500223 0.000200115 8 1 0.000004677 0.000508418 -0.000043499 9 6 0.000019829 -0.004588646 0.000622808 10 6 -0.000273459 -0.001207215 0.000288515 11 1 0.000027842 -0.000500223 0.000200115 12 1 -0.000004677 -0.000508418 -0.000043499 13 6 -0.001037884 0.000401591 -0.000916893 14 1 -0.000012812 0.000006536 0.000124102 15 1 -0.000268708 0.000055043 -0.000059206 16 1 -0.000036015 0.000149609 -0.000215943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588646 RMS 0.001037919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010815464 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91250 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 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 0.258429 0.737459 1.177055 2 6 0 -0.283609 1.495599 -0.008580 3 1 0 -0.052242 1.215766 2.100018 4 1 0 1.342299 0.729797 1.156682 5 6 0 0.327779 1.581376 -1.170977 6 1 0 -1.257620 1.936246 0.117198 7 1 0 -0.111962 2.090277 -2.008002 8 1 0 1.291996 1.140070 -1.336100 9 6 0 -0.327779 -1.581376 -1.170977 10 6 0 0.283609 -1.495599 -0.008580 11 1 0 0.111962 -2.090277 -2.008002 12 1 0 -1.291996 -1.140070 -1.336100 13 6 0 -0.258429 -0.737459 1.177055 14 1 0 1.257620 -1.936246 0.117198 15 1 0 0.052242 -1.215766 2.100018 16 1 0 -1.342299 -0.729797 1.156682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508082 0.000000 3 H 1.084968 2.139631 0.000000 4 H 1.084088 2.141930 1.752368 0.000000 5 C 2.496049 1.316176 3.313230 2.678140 0.000000 6 H 2.204267 1.076423 2.429733 3.048872 2.073359 7 H 3.480214 2.093034 4.200495 3.739118 1.073761 8 H 2.747054 2.090752 3.690476 2.526820 1.073188 9 C 3.351699 3.289512 4.312694 3.680853 3.229977 10 C 2.528421 3.044503 3.451156 2.725994 3.289512 11 H 4.261705 4.124641 5.275671 4.413815 3.772031 12 H 3.499269 3.118638 4.346707 4.080426 3.171310 13 C 1.562858 2.528421 2.170129 2.171539 3.351699 14 H 3.044729 3.764142 3.947466 2.862775 3.859749 15 H 2.170129 3.451156 2.433775 2.517805 4.312694 16 H 2.171539 2.725994 2.517805 3.055728 3.680853 6 7 8 9 10 6 H 0.000000 7 H 2.419242 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.859749 3.772031 3.171310 0.000000 10 C 3.764142 4.124641 3.118638 1.316176 0.000000 11 H 4.754483 4.186546 3.504151 1.073761 2.093034 12 H 3.402495 3.504151 3.446166 1.073188 2.090752 13 C 3.044729 4.261705 3.499269 2.496049 1.508082 14 H 4.617642 4.754483 3.402495 2.073359 1.076423 15 H 3.947466 5.275671 4.346707 3.313230 2.139631 16 H 2.862775 4.413815 4.080426 2.678140 2.141930 11 12 13 14 15 11 H 0.000000 12 H 1.823580 0.000000 13 C 3.480214 2.747054 0.000000 14 H 2.419242 3.040808 2.204267 0.000000 15 H 4.200495 3.690476 1.084968 2.429733 0.000000 16 H 3.739118 2.526820 1.084088 3.048872 1.752368 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): 4.7888045 3.0423052 2.1093977 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 224.4696749585 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= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000000 -0.000031 Ang= 0.00 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=4723795. 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) = -231.687551677 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700012. 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= 4.25D-02 4.92D-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= 1.22D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.81D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-12 2.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000947254 -0.000360884 -0.000820180 2 6 0.000264980 0.001010730 0.000224752 3 1 0.000245316 -0.000054299 -0.000063032 4 1 0.000021053 -0.000134261 -0.000195082 5 6 -0.000031729 0.003979754 0.000600048 6 1 0.000015728 -0.000024056 0.000101285 7 1 -0.000030897 0.000423658 0.000180313 8 1 -0.000001261 0.000458762 -0.000028103 9 6 0.000031729 -0.003979754 0.000600048 10 6 -0.000264980 -0.001010730 0.000224752 11 1 0.000030897 -0.000423658 0.000180313 12 1 0.000001261 -0.000458762 -0.000028103 13 6 -0.000947254 0.000360884 -0.000820180 14 1 -0.000015728 0.000024056 0.000101285 15 1 -0.000245316 0.000054299 -0.000063032 16 1 -0.000021053 0.000134261 -0.000195082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979754 RMS 0.000903718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012977688 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 7.22683 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 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 0.264699 0.734851 1.171283 2 6 0 -0.282251 1.502078 -0.006237 3 1 0 -0.033644 1.213298 2.098335 4 1 0 1.348279 0.718681 1.141022 5 6 0 0.328003 1.608161 -1.167491 6 1 0 -1.259074 1.934743 0.125887 7 1 0 -0.115653 2.125760 -1.997040 8 1 0 1.295174 1.175498 -1.339089 9 6 0 -0.328003 -1.608161 -1.167491 10 6 0 0.282251 -1.502078 -0.006237 11 1 0 0.115653 -2.125760 -1.997040 12 1 0 -1.295174 -1.175498 -1.339089 13 6 0 -0.264699 -0.734851 1.171283 14 1 0 1.259074 -1.934743 0.125887 15 1 0 0.033644 -1.213298 2.098335 16 1 0 -1.348279 -0.718681 1.141022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085056 2.138789 0.000000 4 H 1.084123 2.142088 1.752371 0.000000 5 C 2.497307 1.316121 3.309429 2.676074 0.000000 6 H 2.203287 1.076494 2.431606 3.050835 2.073233 7 H 3.481029 2.092853 4.196595 3.737700 1.073727 8 H 2.749184 2.090794 3.685521 2.522390 1.073343 9 C 3.363163 3.320270 4.325841 3.681488 3.282541 10 C 2.527985 3.056732 3.449967 2.717423 3.320270 11 H 4.271250 4.157263 5.286179 4.411082 3.830850 12 H 3.519176 3.157835 4.371920 4.089830 3.226904 13 C 1.562141 2.527985 2.169814 2.171490 3.363163 14 H 3.034528 3.768935 3.933425 2.842379 3.884828 15 H 2.169814 3.449967 2.427528 2.525322 4.325841 16 H 2.171490 2.717423 2.525322 3.055722 3.681488 6 7 8 9 10 6 H 0.000000 7 H 2.418826 0.000000 8 H 3.040853 1.823824 0.000000 9 C 3.884828 3.830850 3.226904 0.000000 10 C 3.768935 4.157263 3.157835 1.316121 0.000000 11 H 4.783762 4.257808 3.566858 1.073727 2.092853 12 H 3.438176 3.566858 3.498155 1.073343 2.090794 13 C 3.034528 4.271250 3.519176 2.497307 1.508092 14 H 4.616707 4.783762 3.438176 2.073233 1.076494 15 H 3.933425 5.286179 4.371920 3.309429 2.138789 16 H 2.842379 4.411082 4.089830 2.676074 2.142088 11 12 13 14 15 11 H 0.000000 12 H 1.823824 0.000000 13 C 3.481029 2.749184 0.000000 14 H 2.418826 3.040853 2.203287 0.000000 15 H 4.196595 3.685521 1.085056 2.431606 0.000000 16 H 3.737700 2.522390 1.084123 3.050835 1.752371 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): 4.8158069 2.9891563 2.0902736 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 224.0823463221 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000000 -0.000044 Ang= -0.01 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=4723711. 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) = -231.688156312 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699898. 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= 4.25D-02 4.93D-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= 1.21D-03 9.94D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.77D-08 4.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-10 3.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-12 2.46D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000834495 -0.000315452 -0.000726756 2 6 0.000249668 0.000847375 0.000158484 3 1 0.000216877 -0.000052936 -0.000065160 4 1 0.000007242 -0.000116146 -0.000172028 5 6 -0.000025293 0.003438267 0.000577394 6 1 0.000019189 -0.000034716 0.000079138 7 1 -0.000028720 0.000358179 0.000162377 8 1 -0.000006721 0.000410402 -0.000013450 9 6 0.000025293 -0.003438267 0.000577394 10 6 -0.000249668 -0.000847375 0.000158484 11 1 0.000028720 -0.000358179 0.000162377 12 1 0.000006721 -0.000410402 -0.000013450 13 6 -0.000834495 0.000315452 -0.000726756 14 1 -0.000019189 0.000034716 0.000079138 15 1 -0.000216877 0.000052936 -0.000065160 16 1 -0.000007242 0.000116146 -0.000172028 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438267 RMS 0.000783009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015488752 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54116 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 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 0.270936 0.732236 1.165365 2 6 0 -0.280851 1.508314 -0.004038 3 1 0 -0.015105 1.210707 2.096369 4 1 0 1.354065 0.707642 1.125217 5 6 0 0.328377 1.634922 -1.163709 6 1 0 -1.260751 1.932269 0.133967 7 1 0 -0.119381 2.160678 -1.985851 8 1 0 1.298800 1.211739 -1.341355 9 6 0 -0.328377 -1.634922 -1.163709 10 6 0 0.280851 -1.508314 -0.004038 11 1 0 0.119381 -2.160678 -1.985851 12 1 0 -1.298800 -1.211739 -1.341355 13 6 0 -0.270936 -0.732236 1.165365 14 1 0 1.260751 -1.932269 0.133967 15 1 0 0.015105 -1.210707 2.096369 16 1 0 -1.354065 -0.707642 1.125217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137966 0.000000 4 H 1.084151 2.142251 1.752380 0.000000 5 C 2.498545 1.316064 3.305456 2.674148 0.000000 6 H 2.202255 1.076563 2.433784 3.052794 2.073091 7 H 3.481804 2.092663 4.192594 3.736456 1.073697 8 H 2.751377 2.090854 3.680257 2.518163 1.073482 9 C 3.374492 3.350676 4.338646 3.682037 3.335147 10 C 2.527383 3.068477 3.448532 2.708776 3.350676 11 H 4.280431 4.189185 5.296116 4.407999 3.889239 12 H 3.539316 3.197393 4.397051 4.099475 3.283708 13 C 1.561507 2.527383 2.169618 2.171518 3.374492 14 H 3.023756 3.772690 3.918816 2.821420 3.908725 15 H 2.169618 3.448532 2.421602 2.532984 4.338646 16 H 2.171518 2.708776 2.532984 3.055649 3.682037 6 7 8 9 10 6 H 0.000000 7 H 2.418373 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.908725 3.889239 3.283708 0.000000 10 C 3.772690 4.189185 3.197393 1.316064 0.000000 11 H 4.811508 4.327947 3.630372 1.073697 2.092663 12 H 3.473155 3.630372 3.552572 1.073482 2.090854 13 C 3.023756 4.280431 3.539316 2.498545 1.508068 14 H 4.614393 4.811508 3.473155 2.073091 1.076563 15 H 3.918816 5.296116 4.397051 3.305456 2.137966 16 H 2.821420 4.407999 4.099475 2.674148 2.142251 11 12 13 14 15 11 H 0.000000 12 H 1.824034 0.000000 13 C 3.481804 2.751377 0.000000 14 H 2.418373 3.040895 2.202255 0.000000 15 H 4.192594 3.680257 1.085136 2.433784 0.000000 16 H 3.736456 2.518163 1.084151 3.052794 1.752380 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): 4.8442486 2.9373852 2.0715640 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 223.7088941209 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 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=4723565. 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) = -231.688678822 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699696. 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= 4.26D-02 4.93D-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= 1.21D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.74D-08 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-12 2.39D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 0.000707393 -0.000266308 -0.000637230 2 6 0.000228585 0.000711183 0.000091043 3 1 0.000184980 -0.000050386 -0.000065029 4 1 -0.000004097 -0.000096410 -0.000147714 5 6 -0.000005210 0.002953932 0.000555039 6 1 0.000022373 -0.000040229 0.000057735 7 1 -0.000022968 0.000301669 0.000145630 8 1 -0.000011141 0.000363705 0.000000526 9 6 0.000005210 -0.002953932 0.000555039 10 6 -0.000228585 -0.000711183 0.000091043 11 1 0.000022968 -0.000301669 0.000145630 12 1 0.000011141 -0.000363705 0.000000526 13 6 -0.000707393 0.000266308 -0.000637230 14 1 -0.000022373 0.000040229 0.000057735 15 1 -0.000184980 0.000050386 -0.000065029 16 1 0.000004097 0.000096410 -0.000147714 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953932 RMS 0.000673926 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018288143 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85548 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 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 0.276944 0.729685 1.159327 2 6 0 -0.279467 1.514350 -0.002070 3 1 0 0.002856 1.207996 2.094087 4 1 0 1.359482 0.697024 1.109550 5 6 0 0.329065 1.661735 -1.159583 6 1 0 -1.262686 1.928949 0.141184 7 1 0 -0.122774 2.195207 -1.974454 8 1 0 1.303016 1.248782 -1.342670 9 6 0 -0.329065 -1.661735 -1.159583 10 6 0 0.279467 -1.514350 -0.002070 11 1 0 0.122774 -2.195207 -1.974454 12 1 0 -1.303016 -1.248782 -1.342670 13 6 0 -0.276944 -0.729685 1.159327 14 1 0 1.262686 -1.928949 0.141184 15 1 0 -0.002856 -1.207996 2.094087 16 1 0 -1.359482 -0.697024 1.109550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085211 2.137155 0.000000 4 H 1.084174 2.142399 1.752381 0.000000 5 C 2.499755 1.316005 3.301312 2.672339 0.000000 6 H 2.201206 1.076631 2.436226 3.054690 2.072937 7 H 3.482543 2.092467 4.188483 3.735334 1.073669 8 H 2.753593 2.090930 3.674695 2.514162 1.073608 9 C 3.385776 3.380800 4.351080 3.682920 3.388007 10 C 2.526765 3.079842 3.446963 2.700427 3.380800 11 H 4.289446 4.220534 5.305581 4.405170 3.947477 12 H 3.559578 3.237245 4.421805 4.109555 3.341903 13 C 1.560947 2.526765 2.169487 2.171604 3.385776 14 H 3.012745 3.775587 3.904026 2.800506 3.931495 15 H 2.169487 3.446963 2.415999 2.540546 4.351080 16 H 2.171604 2.700427 2.540546 3.055508 3.682920 6 7 8 9 10 6 H 0.000000 7 H 2.417895 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.931495 3.947477 3.341903 0.000000 10 C 3.775587 4.220534 3.237245 1.316005 0.000000 11 H 4.837777 4.397275 3.695021 1.073669 2.092467 12 H 3.507338 3.695021 3.609602 1.073608 2.090930 13 C 3.012745 4.289446 3.559578 2.499755 1.508023 14 H 4.610951 4.837777 3.507338 2.072937 1.076631 15 H 3.904026 5.305581 4.421805 3.301312 2.137155 16 H 2.800506 4.405170 4.109555 2.672339 2.142399 11 12 13 14 15 11 H 0.000000 12 H 1.824212 0.000000 13 C 3.482543 2.753593 0.000000 14 H 2.417895 3.040934 2.201206 0.000000 15 H 4.188483 3.674695 1.085211 2.436226 0.000000 16 H 3.735334 2.514162 1.084174 3.054690 1.752381 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): 4.8742297 2.8866884 2.0531382 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 223.3456801039 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= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 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=4723509. 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) = -231.689126357 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699620. 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= 4.26D-02 4.94D-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= 1.20D-03 9.89D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.71D-08 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.30D-10 3.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.33D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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. 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 0.000574591 -0.000215518 -0.000551939 2 6 0.000203287 0.000595118 0.000023510 3 1 0.000151499 -0.000046276 -0.000062367 4 1 -0.000012060 -0.000076349 -0.000123158 5 6 0.000023794 0.002518551 0.000533492 6 1 0.000024930 -0.000042581 0.000037077 7 1 -0.000015318 0.000252464 0.000129456 8 1 -0.000014412 0.000319371 0.000013929 9 6 -0.000023794 -0.002518551 0.000533492 10 6 -0.000203287 -0.000595118 0.000023510 11 1 0.000015318 -0.000252464 0.000129456 12 1 0.000014412 -0.000319371 0.000013929 13 6 -0.000574591 0.000215518 -0.000551939 14 1 -0.000024930 0.000042581 0.000037077 15 1 -0.000151499 0.000046276 -0.000062367 16 1 0.000012060 0.000076349 -0.000123158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518551 RMS 0.000575276 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021393976 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16980 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 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 0.282525 0.727276 1.153200 2 6 0 -0.278170 1.520187 -0.000439 3 1 0 0.019700 1.205203 2.091465 4 1 0 1.364373 0.687180 1.094323 5 6 0 0.330257 1.688667 -1.155059 6 1 0 -1.264975 1.924775 0.147208 7 1 0 -0.125450 2.229446 -1.962894 8 1 0 1.308046 1.286692 -1.342735 9 6 0 -0.330257 -1.688667 -1.155059 10 6 0 0.278170 -1.520187 -0.000439 11 1 0 0.125450 -2.229446 -1.962894 12 1 0 -1.308046 -1.286692 -1.342735 13 6 0 -0.282525 -0.727276 1.153200 14 1 0 1.264975 -1.924775 0.147208 15 1 0 -0.019700 -1.205203 2.091465 16 1 0 -1.364373 -0.687180 1.094323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085280 2.136353 0.000000 4 H 1.084191 2.142511 1.752366 0.000000 5 C 2.500922 1.315948 3.296984 2.670598 0.000000 6 H 2.200177 1.076696 2.438915 3.056491 2.072779 7 H 3.483245 2.092272 4.184252 3.734264 1.073642 8 H 2.755782 2.091020 3.668816 2.510347 1.073721 9 C 3.397108 3.410660 4.363127 3.684582 3.441317 10 C 2.526260 3.090855 3.445377 2.692733 3.410660 11 H 4.298478 4.251339 5.314680 4.403205 4.005765 12 H 3.579899 3.277343 4.445918 4.120346 3.401768 13 C 1.560449 2.526260 2.169368 2.171733 3.397108 14 H 3.001766 3.777679 3.889423 2.780147 3.953044 15 H 2.169368 3.445377 2.410729 2.547757 4.363127 16 H 2.171733 2.692733 2.547757 3.055311 3.684582 6 7 8 9 10 6 H 0.000000 7 H 2.417410 0.000000 8 H 3.040973 1.824360 0.000000 9 C 3.953044 4.005765 3.401768 0.000000 10 C 3.777679 4.251339 3.277343 1.315948 0.000000 11 H 4.862444 4.465945 3.761165 1.073642 2.092272 12 H 3.540524 3.761165 3.669639 1.073721 2.091020 13 C 3.001766 4.298478 3.579899 2.500922 1.507968 14 H 4.606482 4.862444 3.540524 2.072779 1.076696 15 H 3.889423 5.314680 4.445918 3.296984 2.136353 16 H 2.780147 4.403205 4.120346 2.670598 2.142511 11 12 13 14 15 11 H 0.000000 12 H 1.824360 0.000000 13 C 3.483245 2.755782 0.000000 14 H 2.417410 3.040973 2.200177 0.000000 15 H 4.184252 3.668816 1.085280 2.438915 0.000000 16 H 3.734264 2.510347 1.084191 3.056491 1.752366 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): 4.9058226 2.8368514 2.0349083 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 222.9898721903 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 -0.000013 Rot= 1.000000 0.000000 0.000000 -0.000082 Ang= -0.01 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=4723481. 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) = -231.689505767 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699582. 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= 4.27D-02 4.94D-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= 1.19D-03 9.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-05 5.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-08 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-10 3.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.04D-12 2.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.73D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000444426 -0.000165779 -0.000471170 2 6 0.000175882 0.000492851 -0.000043451 3 1 0.000118315 -0.000040492 -0.000057166 4 1 -0.000016230 -0.000057237 -0.000099317 5 6 0.000057085 0.002126244 0.000513654 6 1 0.000027160 -0.000043675 0.000017101 7 1 -0.000007298 0.000209402 0.000113401 8 1 -0.000017131 0.000278327 0.000026948 9 6 -0.000057085 -0.002126244 0.000513654 10 6 -0.000175882 -0.000492851 -0.000043451 11 1 0.000007298 -0.000209402 0.000113401 12 1 0.000017131 -0.000278327 0.000026948 13 6 -0.000444427 0.000165779 -0.000471170 14 1 -0.000027160 0.000043675 0.000017101 15 1 -0.000118315 0.000040492 -0.000057166 16 1 0.000016230 0.000057237 -0.000099317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126244 RMS 0.000486537 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025008323 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48410 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 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 0.287481 0.725090 1.147037 2 6 0 -0.277045 1.525761 0.000724 3 1 0 0.034872 1.202410 2.088491 4 1 0 1.368600 0.678467 1.079869 5 6 0 0.332171 1.715750 -1.150074 6 1 0 -1.267790 1.919552 0.151609 7 1 0 -0.127021 2.263376 -1.951259 8 1 0 1.314203 1.325618 -1.341166 9 6 0 -0.332171 -1.715750 -1.150074 10 6 0 0.277045 -1.525761 0.000724 11 1 0 0.127021 -2.263376 -1.951259 12 1 0 -1.314203 -1.325618 -1.341166 13 6 0 -0.287481 -0.725090 1.147037 14 1 0 1.267790 -1.919552 0.151609 15 1 0 -0.034872 -1.202410 2.088491 16 1 0 -1.368600 -0.678467 1.079869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135561 0.000000 4 H 1.084206 2.142571 1.752332 0.000000 5 C 2.502024 1.315894 3.292447 2.668855 0.000000 6 H 2.199201 1.076760 2.441870 3.058188 2.072629 7 H 3.483902 2.092085 4.179884 3.733169 1.073615 8 H 2.757887 2.091123 3.662569 2.506626 1.073827 9 C 3.408576 3.440170 4.374778 3.687485 3.495217 10 C 2.525961 3.101420 3.443884 2.686014 3.440170 11 H 4.307681 4.281480 5.323508 4.402691 4.064163 12 H 3.600271 3.317639 4.469169 4.132214 3.463666 13 C 1.560002 2.525961 2.169218 2.171887 3.408576 14 H 2.990989 3.778818 3.875338 2.760712 3.973057 15 H 2.169218 3.443884 2.405832 2.554359 4.374778 16 H 2.171887 2.686014 2.554359 3.055084 3.687485 6 7 8 9 10 6 H 0.000000 7 H 2.416945 0.000000 8 H 3.041023 1.824480 0.000000 9 C 3.973057 4.064163 3.463666 0.000000 10 C 3.778818 4.281480 3.317639 1.315894 0.000000 11 H 4.885124 4.533875 3.829164 1.073615 2.092085 12 H 3.572347 3.829164 3.733305 1.073827 2.091123 13 C 2.990989 4.307681 3.600271 2.502024 1.507912 14 H 4.600857 4.885124 3.572347 2.072629 1.076760 15 H 3.875338 5.323508 4.469169 3.292447 2.135561 16 H 2.760712 4.402691 4.132214 2.668855 2.142571 11 12 13 14 15 11 H 0.000000 12 H 1.824480 0.000000 13 C 3.483902 2.757887 0.000000 14 H 2.416945 3.041023 2.199201 0.000000 15 H 4.179884 3.662569 1.085348 2.441870 0.000000 16 H 3.733169 2.506626 1.084206 3.058188 1.752332 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): 4.9390343 2.7878029 2.0168560 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 222.6400885249 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000098 Ang= -0.01 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=4723397. 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) = -231.689824025 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699476. 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= 4.27D-02 4.94D-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= 1.19D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.00D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.66D-08 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.22D-10 3.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.20D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.59D-15 1.18D-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 0.000323935 -0.000119771 -0.000395330 2 6 0.000148787 0.000400359 -0.000109583 3 1 0.000087075 -0.000033201 -0.000049677 4 1 -0.000016704 -0.000040132 -0.000076985 5 6 0.000090316 0.001773450 0.000496918 6 1 0.000030222 -0.000045053 -0.000002371 7 1 -0.000000170 0.000171887 0.000097148 8 1 -0.000020723 0.000241564 0.000039881 9 6 -0.000090316 -0.001773450 0.000496918 10 6 -0.000148787 -0.000400359 -0.000109583 11 1 0.000000170 -0.000171887 0.000097148 12 1 0.000020723 -0.000241564 0.000039881 13 6 -0.000323935 0.000119771 -0.000395330 14 1 -0.000030221 0.000045053 -0.000002371 15 1 -0.000087075 0.000033201 -0.000049677 16 1 0.000016704 0.000040132 -0.000076985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773450 RMS 0.000407813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029728515 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79836 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 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 0.291619 0.723214 1.140920 2 6 0 -0.276182 1.530927 0.001255 3 1 0 0.047789 1.199744 2.085163 4 1 0 1.372039 0.671239 1.066574 5 6 0 0.335045 1.742959 -1.144561 6 1 0 -1.271361 1.912880 0.153839 7 1 0 -0.127110 2.296826 -1.939691 8 1 0 1.321871 1.365764 -1.337489 9 6 0 -0.335045 -1.742959 -1.144561 10 6 0 0.276182 -1.530927 0.001255 11 1 0 0.127110 -2.296826 -1.939691 12 1 0 -1.321871 -1.365764 -1.337489 13 6 0 -0.291619 -0.723214 1.140920 14 1 0 1.271361 -1.912880 0.153839 15 1 0 -0.047789 -1.199744 2.085163 16 1 0 -1.372039 -0.671239 1.066574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134785 0.000000 4 H 1.084222 2.142568 1.752278 0.000000 5 C 2.503036 1.315846 3.287660 2.667031 0.000000 6 H 2.198304 1.076825 2.445145 3.059791 2.072500 7 H 3.484502 2.091912 4.175359 3.731971 1.073587 8 H 2.759855 2.091240 3.655870 2.502878 1.073928 9 C 3.420254 3.469105 4.386020 3.692100 3.549738 10 C 2.525911 3.111279 3.442586 2.680549 3.469105 11 H 4.317160 4.310639 5.332142 4.404189 4.122539 12 H 3.620730 3.358053 4.491363 4.145606 3.527995 13 C 1.559589 2.525911 2.169000 2.172046 3.420254 14 H 2.980473 3.778621 3.862068 2.742425 3.990951 15 H 2.169000 3.442586 2.401392 2.560081 4.386020 16 H 2.172046 2.680549 2.560081 3.054867 3.692100 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041092 1.824574 0.000000 9 C 3.990951 4.122539 3.527995 0.000000 10 C 3.778621 4.310639 3.358053 1.315846 0.000000 11 H 4.905121 4.600680 3.899316 1.073587 2.091912 12 H 3.602238 3.899316 3.801397 1.073928 2.091240 13 C 2.980473 4.317160 3.620731 2.503036 1.507858 14 H 4.593678 4.905121 3.602238 2.072500 1.076825 15 H 3.862068 5.332142 4.491363 3.287660 2.134785 16 H 2.742425 4.404189 4.145606 2.667031 2.142568 11 12 13 14 15 11 H 0.000000 12 H 1.824574 0.000000 13 C 3.484502 2.759855 0.000000 14 H 2.416524 3.041092 2.198304 0.000000 15 H 4.175359 3.655870 1.085416 2.445145 0.000000 16 H 3.731971 2.502878 1.084222 3.059791 1.752278 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): 4.9737605 2.7396582 1.9990519 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 222.2968627067 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000035 Rot= 1.000000 0.000000 0.000000 -0.000118 Ang= -0.01 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=4723369. 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) = -231.690088505 A.U. after 10 cycles NFock= 10 Conv=0.19D-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=4699438. 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= 4.28D-02 4.94D-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= 1.18D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.64D-08 4.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-10 3.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-12 2.13D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-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 0.000218128 -0.000079717 -0.000325092 2 6 0.000124390 0.000316794 -0.000174894 3 1 0.000059037 -0.000024856 -0.000040388 4 1 -0.000014089 -0.000025739 -0.000056769 5 6 0.000119775 0.001458672 0.000484998 6 1 0.000036234 -0.000047735 -0.000021597 7 1 0.000005263 0.000139785 0.000080590 8 1 -0.000027600 0.000210027 0.000053152 9 6 -0.000119775 -0.001458672 0.000484998 10 6 -0.000124390 -0.000316794 -0.000174894 11 1 -0.000005263 -0.000139785 0.000080590 12 1 0.000027600 -0.000210027 0.000053152 13 6 -0.000218128 0.000079717 -0.000325092 14 1 -0.000036234 0.000047735 -0.000021596 15 1 -0.000059037 0.000024856 -0.000040388 16 1 0.000014089 0.000025739 -0.000056769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458672 RMS 0.000339790 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036945778 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 9.11257 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 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 0.294744 0.721730 1.134968 2 6 0 -0.275668 1.535457 0.000967 3 1 0 0.057839 1.197376 2.081498 4 1 0 1.374578 0.665848 1.054890 5 6 0 0.339113 1.770177 -1.138461 6 1 0 -1.275936 1.904200 0.153250 7 1 0 -0.125368 2.329451 -1.928395 8 1 0 1.331454 1.407320 -1.331171 9 6 0 -0.339113 -1.770177 -1.138461 10 6 0 0.275668 -1.535457 0.000967 11 1 0 0.125368 -2.329451 -1.928395 12 1 0 -1.331454 -1.407320 -1.331171 13 6 0 -0.294744 -0.721730 1.134968 14 1 0 1.275936 -1.904200 0.153250 15 1 0 -0.057839 -1.197376 2.081498 16 1 0 -1.374578 -0.665848 1.054890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134042 0.000000 4 H 1.084240 2.142496 1.752212 0.000000 5 C 2.503935 1.315806 3.282583 2.665055 0.000000 6 H 2.197508 1.076892 2.448815 3.061323 2.072405 7 H 3.485033 2.091759 4.170659 3.730604 1.073557 8 H 2.761638 2.091376 3.648627 2.498985 1.074031 9 C 3.432179 3.497076 4.396826 3.698884 3.604732 10 C 2.526107 3.120014 3.441575 2.676583 3.497076 11 H 4.326960 4.338292 5.340628 4.408212 4.180506 12 H 3.641320 3.398413 4.512304 4.161000 3.595054 13 C 1.559190 2.526107 2.168687 2.172192 3.432179 14 H 2.970188 3.776494 3.849893 2.725405 4.005896 15 H 2.168687 3.441575 2.397545 2.564634 4.396826 16 H 2.172192 2.676583 2.564634 3.054713 3.698884 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 4.005896 4.180506 3.595054 0.000000 10 C 3.776494 4.338292 3.398413 1.315806 0.000000 11 H 4.921453 4.665644 3.971747 1.073557 2.091759 12 H 3.629429 3.971747 3.874697 1.074031 2.091376 13 C 2.970188 4.326960 3.641320 2.503935 1.507806 14 H 4.584317 4.921453 3.629429 2.072405 1.076892 15 H 3.849893 5.340628 4.512304 3.282583 2.134042 16 H 2.725405 4.408212 4.161000 2.665055 2.142496 11 12 13 14 15 11 H 0.000000 12 H 1.824645 0.000000 13 C 3.485033 2.761638 0.000000 14 H 2.416173 3.041197 2.197508 0.000000 15 H 4.170659 3.648627 1.085487 2.448815 0.000000 16 H 3.730604 2.498985 1.084240 3.061323 1.752212 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): 5.0097389 2.6927477 1.9816635 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 221.9628526206 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000068 Rot= 1.000000 0.000000 0.000000 -0.000144 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=4723225. 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) = -231.690307108 A.U. after 10 cycles NFock= 10 Conv=0.20D-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=4699248. 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= 4.28D-02 4.94D-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= 1.18D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-08 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 3.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-12 2.07D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.38D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000129907 -0.000047009 -0.000261364 2 6 0.000104527 0.000244259 -0.000238988 3 1 0.000035087 -0.000016258 -0.000030169 4 1 -0.000009585 -0.000014338 -0.000039133 5 6 0.000142798 0.001182029 0.000479321 6 1 0.000048169 -0.000052286 -0.000040804 7 1 0.000008807 0.000113140 0.000063917 8 1 -0.000040970 0.000184546 0.000067221 9 6 -0.000142798 -0.001182029 0.000479321 10 6 -0.000104527 -0.000244259 -0.000238988 11 1 -0.000008807 -0.000113139 0.000063917 12 1 0.000040970 -0.000184547 0.000067221 13 6 -0.000129907 0.000047008 -0.000261364 14 1 -0.000048169 0.000052286 -0.000040804 15 1 -0.000035087 0.000016258 -0.000030169 16 1 0.000009585 0.000014338 -0.000039133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182029 RMS 0.000283623 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049304062 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42669 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 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 0.296682 0.720715 1.129331 2 6 0 -0.275571 1.539080 -0.000331 3 1 0 0.064433 1.195498 2.077536 4 1 0 1.376126 0.662600 1.045311 5 6 0 0.344553 1.797170 -1.131746 6 1 0 -1.281701 1.892922 0.149186 7 1 0 -0.121523 2.360749 -1.917630 8 1 0 1.343252 1.450339 -1.321707 9 6 0 -0.344553 -1.797170 -1.131746 10 6 0 0.275571 -1.539080 -0.000331 11 1 0 0.121523 -2.360749 -1.917630 12 1 0 -1.343252 -1.450339 -1.321707 13 6 0 -0.296682 -0.720715 1.129331 14 1 0 1.281701 -1.892922 0.149186 15 1 0 -0.064433 -1.195498 2.077536 16 1 0 -1.376126 -0.662600 1.045311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085565 2.133351 0.000000 4 H 1.084267 2.142355 1.752143 0.000000 5 C 2.504700 1.315776 3.277190 2.662887 0.000000 6 H 2.196827 1.076967 2.452960 3.062805 2.072356 7 H 3.485482 2.091628 4.165782 3.729032 1.073527 8 H 2.763196 2.091530 3.640766 2.494873 1.074140 9 C 3.444328 3.523552 4.407133 3.708205 3.659801 10 C 2.526510 3.127111 3.440934 2.674319 3.523552 11 H 4.337058 4.363757 5.348972 4.415165 4.237410 12 H 3.662028 3.438401 4.531764 4.178792 3.664845 13 C 1.558782 2.526510 2.168264 2.172304 3.444328 14 H 2.960075 3.771749 3.839090 2.709733 4.016941 15 H 2.168264 3.440934 2.394466 2.567728 4.407133 16 H 2.172304 2.674319 2.567728 3.054676 3.708205 6 7 8 9 10 6 H 0.000000 7 H 2.415907 0.000000 8 H 3.041346 1.824701 0.000000 9 C 4.016941 4.237410 3.664845 0.000000 10 C 3.771749 4.363757 3.438401 1.315776 0.000000 11 H 4.933000 4.727749 4.046250 1.073527 2.091628 12 H 3.653042 4.046250 3.953636 1.074140 2.091530 13 C 2.960075 4.337058 3.662028 2.504700 1.507758 14 H 4.572051 4.933000 3.653042 2.072356 1.076967 15 H 3.839090 5.348972 4.531764 3.277190 2.133351 16 H 2.709733 4.415165 4.178792 2.662887 2.142355 11 12 13 14 15 11 H 0.000000 12 H 1.824701 0.000000 13 C 3.485482 2.763196 0.000000 14 H 2.415907 3.041346 2.196827 0.000000 15 H 4.165782 3.640766 1.085565 2.452960 0.000000 16 H 3.729032 2.494873 1.084267 3.062805 1.752143 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): 5.0465259 2.6476069 1.9649416 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 221.6426314840 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000107 Rot= 1.000000 0.000000 0.000000 -0.000175 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=4723195. 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) = -231.690488172 A.U. after 10 cycles NFock= 10 Conv=0.20D-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=4699206. 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= 4.29D-02 4.94D-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= 1.18D-03 9.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 6.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.61D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-10 3.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 2.00D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.29D-15 1.17D-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. 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 0.000060383 -0.000022075 -0.000205028 2 6 0.000089960 0.000186224 -0.000300171 3 1 0.000015852 -0.000008573 -0.000020470 4 1 -0.000005122 -0.000005758 -0.000024455 5 6 0.000158180 0.000944639 0.000479970 6 1 0.000069125 -0.000058828 -0.000059870 7 1 0.000011034 0.000091802 0.000047817 8 1 -0.000064041 0.000165603 0.000082209 9 6 -0.000158180 -0.000944638 0.000479969 10 6 -0.000089960 -0.000186224 -0.000300171 11 1 -0.000011034 -0.000091802 0.000047817 12 1 0.000064041 -0.000165603 0.000082209 13 6 -0.000060383 0.000022075 -0.000205029 14 1 -0.000069125 0.000058828 -0.000059870 15 1 -0.000015852 0.000008573 -0.000020470 16 1 0.000005122 0.000005758 -0.000024455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944639 RMS 0.000240583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070580874 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 9.74074 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 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 0.297331 0.720212 1.124166 2 6 0 -0.275905 1.541554 -0.002776 3 1 0 0.067161 1.194271 2.073340 4 1 0 1.376640 0.661675 1.038257 5 6 0 0.351411 1.823604 -1.124440 6 1 0 -1.288664 1.878645 0.141174 7 1 0 -0.115473 2.390164 -1.907658 8 1 0 1.357299 1.494622 -1.308783 9 6 0 -0.351411 -1.823604 -1.124440 10 6 0 0.275905 -1.541554 -0.002776 11 1 0 0.115473 -2.390164 -1.907658 12 1 0 -1.357299 -1.494622 -1.308783 13 6 0 -0.297331 -0.720212 1.124166 14 1 0 1.288664 -1.878646 0.141174 15 1 0 -0.067161 -1.194271 2.073340 16 1 0 -1.376640 -0.661675 1.038257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085653 2.132735 0.000000 4 H 1.084304 2.142158 1.752082 0.000000 5 C 2.505320 1.315753 3.271492 2.660533 0.000000 6 H 2.196274 1.077048 2.457620 3.064248 2.072354 7 H 3.485843 2.091519 4.160752 3.727263 1.073499 8 H 2.764504 2.091701 3.632275 2.490536 1.074255 9 C 3.456602 3.547974 4.416851 3.720220 3.714309 10 C 2.527062 3.132100 3.440723 2.673871 3.547974 11 H 4.347352 4.386360 5.357131 4.425232 4.292428 12 H 3.682734 3.477561 4.549504 4.199123 3.736883 13 C 1.558347 2.527062 2.167726 2.172365 3.456602 14 H 2.950098 3.763823 3.829902 2.695501 4.023292 15 H 2.167726 3.440723 2.392317 2.569143 4.416851 16 H 2.172365 2.673871 2.569143 3.054801 3.720220 6 7 8 9 10 6 H 0.000000 7 H 2.415728 0.000000 8 H 3.041540 1.824748 0.000000 9 C 4.023292 4.292428 3.736883 0.000000 10 C 3.763823 4.386360 3.477561 1.315753 0.000000 11 H 4.938830 4.785903 4.122177 1.073499 2.091519 12 H 3.672331 4.122177 4.037898 1.074255 2.091701 13 C 2.950098 4.347352 3.682734 2.505320 1.507713 14 H 4.556298 4.938830 3.672331 2.072354 1.077048 15 H 3.829902 5.357131 4.549504 3.271492 2.132735 16 H 2.695501 4.425232 4.199123 2.660533 2.142158 11 12 13 14 15 11 H 0.000000 12 H 1.824748 0.000000 13 C 3.485843 2.764504 0.000000 14 H 2.415728 3.041540 2.196274 0.000000 15 H 4.160752 3.632275 1.085653 2.457620 0.000000 16 H 3.727263 2.490536 1.084304 3.064248 1.752082 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): 5.0835643 2.6048692 1.9491626 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 221.3416818939 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000148 Rot= 1.000000 0.000000 0.000000 -0.000207 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=4723108. 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) = -231.690640044 A.U. after 10 cycles NFock= 10 Conv=0.21D-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=4699090. 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= 4.29D-02 4.93D-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= 1.18D-03 9.74D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 3.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-12 1.92D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.22D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.000009251 -0.000004308 -0.000156663 2 6 0.000080235 0.000144988 -0.000354509 3 1 0.000001725 -0.000003176 -0.000013273 4 1 -0.000003077 0.000000540 -0.000013009 5 6 0.000166268 0.000747711 0.000484460 6 1 0.000100296 -0.000066883 -0.000077883 7 1 0.000013061 0.000075042 0.000033521 8 1 -0.000097843 0.000152847 0.000097356 9 6 -0.000166268 -0.000747711 0.000484460 10 6 -0.000080236 -0.000144988 -0.000354509 11 1 -0.000013061 -0.000075042 0.000033521 12 1 0.000097843 -0.000152847 0.000097356 13 6 -0.000009251 0.000004308 -0.000156663 14 1 -0.000100296 0.000066883 -0.000077883 15 1 -0.000001725 0.000003176 -0.000013273 16 1 0.000003077 -0.000000540 -0.000013009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747711 RMS 0.000211099 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103548189 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05474 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 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 0.296711 0.720213 1.119575 2 6 0 -0.276606 1.542766 -0.006392 3 1 0 0.065987 1.193770 2.068979 4 1 0 1.376162 0.663018 1.033906 5 6 0 0.359539 1.849153 -1.116621 6 1 0 -1.296586 1.861339 0.129129 7 1 0 -0.107361 2.417287 -1.898653 8 1 0 1.373260 1.539734 -1.292422 9 6 0 -0.359539 -1.849153 -1.116621 10 6 0 0.276606 -1.542766 -0.006392 11 1 0 0.107361 -2.417287 -1.898653 12 1 0 -1.373260 -1.539734 -1.292422 13 6 0 -0.296711 -0.720213 1.119575 14 1 0 1.296586 -1.861339 0.129129 15 1 0 -0.065987 -1.193770 2.068979 16 1 0 -1.376162 -0.663018 1.033906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132213 0.000000 4 H 1.084354 2.141920 1.752036 0.000000 5 C 2.505798 1.315737 3.265540 2.658045 0.000000 6 H 2.195847 1.077132 2.462777 3.065644 2.072388 7 H 3.486120 2.091431 4.155616 3.725346 1.073474 8 H 2.765556 2.091875 3.623213 2.486049 1.074373 9 C 3.468844 3.569958 4.425890 3.734760 3.767564 10 C 2.527703 3.134733 3.440952 2.675206 3.569958 11 H 4.357690 4.405690 5.365030 4.438247 4.344845 12 H 3.703228 3.515442 4.565358 4.221758 3.810256 13 C 1.557877 2.527703 2.167083 2.172366 3.468844 14 H 2.940262 3.752496 3.822444 2.682784 4.024636 15 H 2.167083 3.440952 2.391184 2.568819 4.425890 16 H 2.172366 2.675206 2.568819 3.055104 3.734760 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 4.024636 4.344845 3.810256 0.000000 10 C 3.752496 4.405690 3.515442 1.315737 0.000000 11 H 4.938583 4.839340 4.198575 1.073474 2.091431 12 H 3.687002 4.198575 4.126318 1.074373 2.091875 13 C 2.940262 4.357690 3.703228 2.505798 1.507676 14 H 4.536834 4.938583 3.687002 2.072388 1.077132 15 H 3.822444 5.365030 4.565358 3.265540 2.132213 16 H 2.682784 4.438247 4.221758 2.658045 2.141920 11 12 13 14 15 11 H 0.000000 12 H 1.824789 0.000000 13 C 3.486120 2.765556 0.000000 14 H 2.415623 3.041762 2.195847 0.000000 15 H 4.155616 3.623213 1.085752 2.462777 0.000000 16 H 3.725346 2.486049 1.084354 3.065644 1.752036 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): 5.1203843 2.5650361 1.9345257 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 221.0645142101 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000188 Rot= 1.000000 0.000000 0.000000 -0.000237 Ang= -0.03 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=4723052. 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) = -231.690770330 A.U. after 10 cycles NFock= 10 Conv=0.24D-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=4699022. 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= 4.30D-02 4.93D-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= 1.18D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-08 4.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.09D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 1.85D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -0.000025233 0.000007699 -0.000116517 2 6 0.000074185 0.000119699 -0.000397034 3 1 -0.000007374 -0.000000960 -0.000010146 4 1 -0.000005073 0.000005219 -0.000004801 5 6 0.000168409 0.000591084 0.000488415 6 1 0.000138969 -0.000075091 -0.000093129 7 1 0.000015878 0.000061743 0.000022359 8 1 -0.000139233 0.000144655 0.000110854 9 6 -0.000168409 -0.000591084 0.000488415 10 6 -0.000074185 -0.000119699 -0.000397034 11 1 -0.000015878 -0.000061743 0.000022359 12 1 0.000139234 -0.000144655 0.000110854 13 6 0.000025233 -0.000007699 -0.000116517 14 1 -0.000138969 0.000075091 -0.000093129 15 1 0.000007374 0.000000960 -0.000010146 16 1 0.000005072 -0.000005218 -0.000004801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591084 RMS 0.000193547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146692525 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36877 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 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 0.294989 0.720648 1.115567 2 6 0 -0.277545 1.542773 -0.011072 3 1 0 0.061322 1.193947 2.064505 4 1 0 1.374820 0.666322 1.032099 5 6 0 0.368635 1.873634 -1.108391 6 1 0 -1.305034 1.841352 0.113409 7 1 0 -0.097552 2.442038 -1.890623 8 1 0 1.390507 1.585190 -1.272990 9 6 0 -0.368635 -1.873634 -1.108391 10 6 0 0.277545 -1.542773 -0.011072 11 1 0 0.097552 -2.442038 -1.890623 12 1 0 -1.390507 -1.585190 -1.272990 13 6 0 -0.294989 -0.720648 1.115567 14 1 0 1.305034 -1.841352 0.113409 15 1 0 -0.061322 -1.193947 2.064505 16 1 0 -1.374820 -0.666322 1.032099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131790 0.000000 4 H 1.084414 2.141654 1.752007 0.000000 5 C 2.506151 1.315723 3.259399 2.655505 0.000000 6 H 2.195535 1.077209 2.468367 3.066970 2.072440 7 H 3.486324 2.091360 4.150423 3.723353 1.073453 8 H 2.766369 2.092040 3.613679 2.481532 1.074484 9 C 3.480903 3.589463 4.434206 3.751361 3.819108 10 C 2.528378 3.135079 3.441570 2.678119 3.589463 11 H 4.367922 4.421779 5.372591 4.453720 4.394360 12 H 3.723303 3.551799 4.579332 4.246148 3.883959 13 C 1.557371 2.528378 2.166359 2.172306 3.480903 14 H 2.930589 3.737961 3.816626 2.671571 4.021289 15 H 2.166359 3.441570 2.391041 2.566898 4.434206 16 H 2.172306 2.678119 2.566898 3.055563 3.751361 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 4.021289 4.394360 3.883959 0.000000 10 C 3.737961 4.421779 3.551799 1.315723 0.000000 11 H 4.932629 4.887972 4.274549 1.073453 2.091360 12 H 3.697377 4.274549 4.217268 1.074484 2.092040 13 C 2.930589 4.367922 3.723303 2.506151 1.507648 14 H 4.513842 4.932629 3.697377 2.072440 1.077209 15 H 3.816626 5.372591 4.579332 3.259399 2.131790 16 H 2.671571 4.453720 4.246148 2.655505 2.141654 11 12 13 14 15 11 H 0.000000 12 H 1.824824 0.000000 13 C 3.486324 2.766369 0.000000 14 H 2.415571 3.041984 2.195535 0.000000 15 H 4.150423 3.613679 1.085861 2.468367 0.000000 16 H 3.723353 2.481532 1.084414 3.066970 1.752007 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): 5.1568353 2.5282490 1.9210622 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 220.8128092045 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000223 Rot= 1.000000 0.000000 0.000000 -0.000262 Ang= -0.03 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=4723022. 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) = -231.690885160 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4698980. 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= 4.31D-02 4.93D-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= 1.19D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-08 4.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-10 2.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.98D-12 1.78D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -0.000046186 0.000015543 -0.000084632 2 6 0.000070846 0.000106705 -0.000424908 3 1 -0.000012226 -0.000001634 -0.000011052 4 1 -0.000010701 0.000008734 0.000000544 5 6 0.000165967 0.000471651 0.000488365 6 1 0.000179200 -0.000081575 -0.000103980 7 1 0.000019613 0.000050995 0.000014919 8 1 -0.000181825 0.000138555 0.000120746 9 6 -0.000165967 -0.000471651 0.000488365 10 6 -0.000070846 -0.000106705 -0.000424908 11 1 -0.000019613 -0.000050995 0.000014919 12 1 0.000181825 -0.000138555 0.000120746 13 6 0.000046186 -0.000015543 -0.000084632 14 1 -0.000179200 0.000081575 -0.000103980 15 1 0.000012226 0.000001634 -0.000011052 16 1 0.000010700 -0.000008734 0.000000544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488365 RMS 0.000184287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193860919 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31411 NET REACTION COORDINATE UP TO THIS POINT = 10.68288 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 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 0.292411 0.721410 1.112061 2 6 0 -0.278560 1.541764 -0.016635 3 1 0 0.053863 1.194668 2.059934 4 1 0 1.372793 0.671133 1.032414 5 6 0 0.378343 1.897070 -1.099838 6 1 0 -1.313520 1.819246 0.094642 7 1 0 -0.086505 2.464673 -1.883425 8 1 0 1.408334 1.630640 -1.251032 9 6 0 -0.378343 -1.897070 -1.099838 10 6 0 0.278560 -1.541764 -0.016635 11 1 0 0.086505 -2.464673 -1.883425 12 1 0 -1.408334 -1.630640 -1.251032 13 6 0 -0.292411 -0.721410 1.112061 14 1 0 1.313520 -1.819246 0.094642 15 1 0 -0.053863 -1.194668 2.059934 16 1 0 -1.372793 -0.671133 1.032414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085975 2.131460 0.000000 4 H 1.084479 2.141371 1.751987 0.000000 5 C 2.506404 1.315710 3.253124 2.652989 0.000000 6 H 2.195314 1.077274 2.474310 3.068200 2.072495 7 H 3.486472 2.091303 4.145202 3.721351 1.073436 8 H 2.766983 2.092187 3.603770 2.477104 1.074582 9 C 3.492685 3.606781 4.441825 3.769435 3.868859 10 C 2.529052 3.133454 3.442483 2.682306 3.606781 11 H 4.377951 4.435055 5.379770 4.471010 4.441168 12 H 3.742845 3.586681 4.591610 4.271646 3.957248 13 C 1.556838 2.529052 2.165577 2.172193 3.492685 14 H 2.921085 3.720684 3.812189 2.661751 4.014018 15 H 2.165577 3.442483 2.391763 2.563661 4.441825 16 H 2.172193 2.682306 2.563661 3.056128 3.769435 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 4.014018 4.441168 3.957248 0.000000 10 C 3.720684 4.435055 3.586681 1.315710 0.000000 11 H 4.921867 4.932381 4.349568 1.073436 2.091303 12 H 3.704260 4.349568 4.309243 1.074582 2.092187 13 C 2.921085 4.377951 3.742845 2.506404 1.507629 14 H 4.487757 4.921867 3.704260 2.072495 1.077274 15 H 3.812189 5.379770 4.591610 3.253124 2.131460 16 H 2.661751 4.471010 4.271646 2.652989 2.141371 11 12 13 14 15 11 H 0.000000 12 H 1.824849 0.000000 13 C 3.486472 2.766983 0.000000 14 H 2.415551 3.042186 2.195314 0.000000 15 H 4.145202 3.603770 1.085975 2.474310 0.000000 16 H 3.721351 2.477104 1.084479 3.068200 1.751987 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): 5.1931474 2.4942601 1.9086333 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 220.5850424345 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000250 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 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=4722874. 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) = -231.690988895 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4698782. 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= 4.32D-02 4.94D-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= 1.19D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 2.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.06D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.38D-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 -0.000057387 0.000020480 -0.000060617 2 6 0.000069802 0.000101738 -0.000439331 3 1 -0.000014086 -0.000003976 -0.000014454 4 1 -0.000017961 0.000011265 0.000003684 5 6 0.000159879 0.000383095 0.000483791 6 1 0.000215462 -0.000084960 -0.000109921 7 1 0.000023611 0.000042374 0.000010710 8 1 -0.000219880 0.000132422 0.000126138 9 6 -0.000159879 -0.000383095 0.000483790 10 6 -0.000069802 -0.000101738 -0.000439330 11 1 -0.000023611 -0.000042374 0.000010710 12 1 0.000219880 -0.000132422 0.000126138 13 6 0.000057388 -0.000020480 -0.000060617 14 1 -0.000215462 0.000084960 -0.000109921 15 1 0.000014086 0.000003976 -0.000014453 16 1 0.000017961 -0.000011265 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483791 RMS 0.000179452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238427640 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 10.99708 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 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 0.289234 0.722392 1.108933 2 6 0 -0.279506 1.539975 -0.022887 3 1 0 0.044357 1.195776 2.055257 4 1 0 1.370257 0.676994 1.034349 5 6 0 0.388352 1.919623 -1.091016 6 1 0 -1.321619 1.795592 0.073488 7 1 0 -0.074637 2.485625 -1.876837 8 1 0 1.426138 1.675921 -1.227081 9 6 0 -0.388352 -1.919623 -1.091016 10 6 0 0.279506 -1.539975 -0.022887 11 1 0 0.074637 -2.485625 -1.876837 12 1 0 -1.426138 -1.675921 -1.227081 13 6 0 -0.289234 -0.722392 1.108933 14 1 0 1.321619 -1.795592 0.073488 15 1 0 -0.044357 -1.195776 2.055257 16 1 0 -1.370257 -0.676994 1.034349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086088 2.131207 0.000000 4 H 1.084544 2.141076 1.751971 0.000000 5 C 2.506583 1.315700 3.246740 2.650555 0.000000 6 H 2.195165 1.077324 2.480540 3.069318 2.072548 7 H 3.486576 2.091258 4.139956 3.719391 1.073421 8 H 2.767441 2.092316 3.593550 2.472861 1.074664 9 C 3.504161 3.622371 4.448818 3.788444 3.917025 10 C 2.529707 3.130270 3.443590 2.687459 3.622371 11 H 4.387739 4.446123 5.386557 4.489521 4.485772 12 H 3.761830 3.620337 4.602471 4.297685 4.029743 13 C 1.556286 2.529707 2.164759 2.172039 3.504161 14 H 2.911736 3.701202 3.808817 2.653168 4.003733 15 H 2.164759 3.443590 2.393197 2.559425 4.448818 16 H 2.172039 2.687459 2.559425 3.056747 3.788444 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042362 1.824863 0.000000 9 C 4.003733 4.485772 4.029743 0.000000 10 C 3.701202 4.446123 3.620337 1.315700 0.000000 11 H 4.907353 4.973491 4.423483 1.073421 2.091258 12 H 3.708612 4.423483 4.401172 1.074664 2.092316 13 C 2.911736 4.387739 3.761830 2.506583 1.507621 14 H 4.459070 4.907353 3.708612 2.072548 1.077324 15 H 3.808817 5.386557 4.602471 3.246740 2.131207 16 H 2.653168 4.489521 4.297685 2.650555 2.141076 11 12 13 14 15 11 H 0.000000 12 H 1.824863 0.000000 13 C 3.486576 2.767441 0.000000 14 H 2.415549 3.042362 2.195165 0.000000 15 H 4.139956 3.593550 1.086088 2.480540 0.000000 16 H 3.719391 2.472861 1.084544 3.069318 1.751971 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): 5.2297945 2.4625999 1.8970098 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 220.3776887587 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= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000271 Rot= 1.000000 0.000000 0.000000 -0.000289 Ang= -0.03 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=4722904. 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) = -231.691084339 A.U. after 10 cycles NFock= 10 Conv=0.24D-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=4698824. 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= 4.32D-02 4.94D-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= 1.19D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 4.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.01D-10 3.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 1.79D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000062241 0.000023355 -0.000043382 2 6 0.000070829 0.000101587 -0.000444011 3 1 -0.000014160 -0.000006748 -0.000018599 4 1 -0.000024907 0.000012897 0.000005315 5 6 0.000150819 0.000317451 0.000476168 6 1 0.000245211 -0.000084934 -0.000111567 7 1 0.000027142 0.000035655 0.000008693 8 1 -0.000250894 0.000125172 0.000127382 9 6 -0.000150819 -0.000317450 0.000476167 10 6 -0.000070830 -0.000101587 -0.000444011 11 1 -0.000027142 -0.000035655 0.000008693 12 1 0.000250894 -0.000125172 0.000127383 13 6 0.000062241 -0.000023355 -0.000043382 14 1 -0.000245210 0.000084934 -0.000111566 15 1 0.000014160 0.000006748 -0.000018599 16 1 0.000024907 -0.000012897 0.000005315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476168 RMS 0.000176442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277080208 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.31134 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 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 0.285666 0.723509 1.106055 2 6 0 -0.280270 1.537624 -0.029666 3 1 0 0.033432 1.197132 2.050453 4 1 0 1.367362 0.683528 1.037450 5 6 0 0.398434 1.941502 -1.081949 6 1 0 -1.329018 1.770864 0.050503 7 1 0 -0.062267 2.505347 -1.870641 8 1 0 1.443477 1.720991 -1.201563 9 6 0 -0.398434 -1.941502 -1.081949 10 6 0 0.280270 -1.537624 -0.029666 11 1 0 0.062267 -2.505347 -1.870641 12 1 0 -1.443477 -1.720991 -1.201563 13 6 0 -0.285666 -0.723509 1.106055 14 1 0 1.329018 -1.770864 0.050503 15 1 0 -0.033432 -1.197132 2.050453 16 1 0 -1.367362 -0.683528 1.037450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086199 2.131018 0.000000 4 H 1.084606 2.140773 1.751951 0.000000 5 C 2.506708 1.315696 3.240255 2.648239 0.000000 6 H 2.195073 1.077358 2.487014 3.070314 2.072597 7 H 3.486649 2.091220 4.134678 3.717507 1.073407 8 H 2.767778 2.092432 3.583052 2.468866 1.074732 9 C 3.515343 3.636698 4.455275 3.807974 3.963927 10 C 2.530339 3.125916 3.444809 2.693329 3.636698 11 H 4.397288 4.455573 5.392973 4.508790 4.528742 12 H 3.780293 3.653075 4.612191 4.323853 4.101316 13 C 1.555726 2.530339 2.163926 2.171857 3.515343 14 H 2.902528 3.679990 3.806224 2.645671 3.991252 15 H 2.163926 3.444809 2.395198 2.554463 4.455275 16 H 2.171857 2.693329 2.554463 3.057377 3.807974 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 3.991252 4.528742 4.101316 0.000000 10 C 3.679990 4.455573 3.653075 1.315696 0.000000 11 H 4.890035 5.012241 4.496369 1.073407 2.091220 12 H 3.711309 4.496369 4.492409 1.074732 2.092432 13 C 2.902528 4.397288 3.780293 2.506708 1.507623 14 H 4.428204 4.890035 3.711309 2.072597 1.077358 15 H 3.806224 5.392973 4.612191 3.240255 2.131018 16 H 2.645670 4.508790 4.323853 2.648239 2.140773 11 12 13 14 15 11 H 0.000000 12 H 1.824869 0.000000 13 C 3.486649 2.767778 0.000000 14 H 2.415558 3.042513 2.195073 0.000000 15 H 4.134678 3.583052 1.086199 2.487014 0.000000 16 H 3.717507 2.468866 1.084606 3.070314 1.751951 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): 5.2673115 2.4327712 1.8859558 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 220.1867699145 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000286 Rot= 1.000000 0.000000 0.000000 -0.000295 Ang= -0.03 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=4722874. 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) = -231.691173145 A.U. after 10 cycles NFock= 10 Conv=0.23D-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=4698782. 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= 4.33D-02 4.94D-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= 1.19D-03 9.63D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 4.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.99D-10 3.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-12 1.80D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.96D-15 1.06D-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. 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 -0.000063184 0.000024756 -0.000031354 2 6 0.000073575 0.000104359 -0.000442583 3 1 -0.000013270 -0.000009243 -0.000022411 4 1 -0.000030560 0.000013755 0.000005980 5 6 0.000139329 0.000267076 0.000467007 6 1 0.000268519 -0.000081937 -0.000109958 7 1 0.000029833 0.000030525 0.000007922 8 1 -0.000275090 0.000116557 0.000125397 9 6 -0.000139330 -0.000267076 0.000467007 10 6 -0.000073576 -0.000104359 -0.000442583 11 1 -0.000029834 -0.000030525 0.000007922 12 1 0.000275090 -0.000116557 0.000125397 13 6 0.000063184 -0.000024756 -0.000031355 14 1 -0.000268518 0.000081938 -0.000109958 15 1 0.000013270 0.000009243 -0.000022411 16 1 0.000030560 -0.000013754 0.000005980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467007 RMS 0.000173962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309881994 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 11.62564 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 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 0.281863 0.724698 1.103326 2 6 0 -0.280772 1.534881 -0.036854 3 1 0 0.021559 1.198634 2.045497 4 1 0 1.364215 0.690461 1.041368 5 6 0 0.408433 1.962891 -1.072647 6 1 0 -1.335505 1.745417 0.026099 7 1 0 -0.049615 2.524215 -1.864658 8 1 0 1.460057 1.765859 -1.174783 9 6 0 -0.408433 -1.962891 -1.072647 10 6 0 0.280772 -1.534881 -0.036854 11 1 0 0.049615 -2.524215 -1.864658 12 1 0 -1.460057 -1.765859 -1.174783 13 6 0 -0.281863 -0.724698 1.103326 14 1 0 1.335505 -1.745417 0.026099 15 1 0 -0.021559 -1.198634 2.045497 16 1 0 -1.364215 -0.690461 1.041368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130881 0.000000 4 H 1.084664 2.140465 1.751925 0.000000 5 C 2.506791 1.315699 3.233664 2.646064 0.000000 6 H 2.195032 1.077381 2.493704 3.071188 2.072645 7 H 3.486699 2.091191 4.129351 3.715717 1.073393 8 H 2.768021 2.092539 3.572285 2.465155 1.074787 9 C 3.526259 3.650146 4.461272 3.827743 4.009867 10 C 2.530950 3.120700 3.446082 2.699733 3.650146 11 H 4.406620 4.463886 5.399046 4.528499 4.570574 12 H 3.798282 3.685170 4.620996 4.349868 4.171962 13 C 1.555165 2.530950 2.163089 2.171656 3.526259 14 H 2.893449 3.657413 3.804190 2.639148 3.977217 15 H 2.163089 3.446082 2.397655 2.548985 4.461272 16 H 2.171656 2.699733 2.548985 3.057987 3.827743 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 3.977216 4.570574 4.171962 0.000000 10 C 3.657413 4.463886 3.685170 1.315699 0.000000 11 H 4.870654 5.049405 4.568371 1.073393 2.091191 12 H 3.713043 4.568371 4.582587 1.074787 2.092539 13 C 2.893449 4.406620 3.798282 2.506791 1.507636 14 H 4.395477 4.870654 3.713043 2.072645 1.077381 15 H 3.804190 5.399046 4.620996 3.233664 2.130881 16 H 2.639148 4.528499 4.349868 2.646064 2.140465 11 12 13 14 15 11 H 0.000000 12 H 1.824867 0.000000 13 C 3.486699 2.768021 0.000000 14 H 2.415574 3.042647 2.195032 0.000000 15 H 4.129351 3.572285 1.086305 2.493704 0.000000 16 H 3.715717 2.465155 1.084664 3.071188 1.751925 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): 5.3061800 2.4043568 1.8752752 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 220.0088053724 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= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000298 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 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=4722874. 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) = -231.691256160 A.U. after 10 cycles NFock= 10 Conv=0.24D-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=4698782. 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= 4.33D-02 4.94D-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= 1.20D-03 9.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 4.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.97D-10 3.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-12 1.80D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.000061674 0.000025094 -0.000022938 2 6 0.000077545 0.000109092 -0.000437375 3 1 -0.000011857 -0.000011237 -0.000025492 4 1 -0.000034752 0.000013992 0.000006035 5 6 0.000125790 0.000225732 0.000456955 6 1 0.000286588 -0.000076622 -0.000106001 7 1 0.000031632 0.000026570 0.000007772 8 1 -0.000293830 0.000106663 0.000121044 9 6 -0.000125790 -0.000225732 0.000456955 10 6 -0.000077546 -0.000109092 -0.000437375 11 1 -0.000031632 -0.000026570 0.000007772 12 1 0.000293831 -0.000106663 0.000121044 13 6 0.000061674 -0.000025095 -0.000022938 14 1 -0.000286588 0.000076622 -0.000106001 15 1 0.000011857 0.000011237 -0.000025492 16 1 0.000034752 -0.000013991 0.000006035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456955 RMS 0.000171450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338640935 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.93994 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 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 0.277933 0.725916 1.100670 2 6 0 -0.280960 1.531875 -0.044367 3 1 0 0.009068 1.200209 2.040370 4 1 0 1.360895 0.697604 1.045851 5 6 0 0.418248 1.983934 -1.063112 6 1 0 -1.340936 1.719512 0.000567 7 1 0 -0.036822 2.542515 -1.858752 8 1 0 1.475686 1.810544 -1.146951 9 6 0 -0.418248 -1.983934 -1.063112 10 6 0 0.280960 -1.531875 -0.044367 11 1 0 0.036822 -2.542515 -1.858752 12 1 0 -1.475686 -1.810544 -1.146951 13 6 0 -0.277933 -0.725916 1.100670 14 1 0 1.340936 -1.719512 0.000567 15 1 0 -0.009068 -1.200209 2.040370 16 1 0 -1.360895 -0.697604 1.045851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084718 2.140157 1.751889 0.000000 5 C 2.506840 1.315709 3.226957 2.644041 0.000000 6 H 2.195039 1.077393 2.500596 3.071938 2.072694 7 H 3.486729 2.091169 4.123960 3.714031 1.073380 8 H 2.768181 2.092642 3.561249 2.461746 1.074833 9 C 3.536935 3.663005 4.466874 3.847561 4.055084 10 C 2.531549 3.114855 3.447367 2.706550 3.663005 11 H 4.415762 4.471424 5.404804 4.548435 4.611645 12 H 3.815836 3.716830 4.629054 4.375543 4.241707 13 C 1.554608 2.531549 2.162259 2.171445 3.536935 14 H 2.884496 3.633742 3.802557 2.633527 3.962105 15 H 2.162259 3.447367 2.400486 2.543140 4.466874 16 H 2.171445 2.706550 2.543140 3.058553 3.847561 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042769 1.824862 0.000000 9 C 3.962105 4.611645 4.241707 0.000000 10 C 3.633742 4.471424 3.716830 1.315709 0.000000 11 H 4.849758 5.085562 4.639623 1.073380 2.091169 12 H 3.714330 4.639623 4.671495 1.074833 2.092642 13 C 2.884496 4.415762 3.815836 2.506840 1.507661 14 H 4.361114 4.849758 3.714330 2.072694 1.077393 15 H 3.802557 5.404804 4.629054 3.226957 2.130786 16 H 2.633527 4.548435 4.375543 2.644041 2.140157 11 12 13 14 15 11 H 0.000000 12 H 1.824862 0.000000 13 C 3.486729 2.768181 0.000000 14 H 2.415598 3.042769 2.195039 0.000000 15 H 4.123960 3.561249 1.086406 2.500596 0.000000 16 H 3.714031 2.461746 1.084718 3.071938 1.751889 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): 5.3467948 2.3770436 1.8648207 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 219.8410804503 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000308 Rot= 1.000000 0.000000 0.000000 -0.000298 Ang= -0.03 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=4722904. 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) = -231.691333644 A.U. after 10 cycles NFock= 10 Conv=0.24D-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=4698824. 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= 4.34D-02 4.94D-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= 1.20D-03 9.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.46D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-08 4.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-10 3.08D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-12 1.94D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.88D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000058444 0.000024639 -0.000016815 2 6 0.000082212 0.000115367 -0.000429446 3 1 -0.000010111 -0.000012744 -0.000027800 4 1 -0.000037670 0.000013743 0.000005680 5 6 0.000110356 0.000188728 0.000445874 6 1 0.000300689 -0.000069527 -0.000100285 7 1 0.000032615 0.000023373 0.000007890 8 1 -0.000308523 0.000095603 0.000114901 9 6 -0.000110357 -0.000188728 0.000445874 10 6 -0.000082212 -0.000115367 -0.000429445 11 1 -0.000032616 -0.000023373 0.000007890 12 1 0.000308523 -0.000095603 0.000114901 13 6 0.000058444 -0.000024639 -0.000016815 14 1 -0.000300689 0.000069527 -0.000100285 15 1 0.000010111 0.000012744 -0.000027800 16 1 0.000037670 -0.000013743 0.000005680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445874 RMS 0.000168644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365891316 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25425 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 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 0.273951 0.727135 1.098027 2 6 0 -0.280796 1.528704 -0.052144 3 1 0 -0.003805 1.201809 2.035057 4 1 0 1.357456 0.704823 1.050716 5 6 0 0.427813 2.004738 -1.053345 6 1 0 -1.345215 1.693344 -0.025880 7 1 0 -0.023984 2.560457 -1.852828 8 1 0 1.490234 1.855054 -1.118220 9 6 0 -0.427813 -2.004738 -1.053345 10 6 0 0.280796 -1.528704 -0.052144 11 1 0 0.023984 -2.560457 -1.852828 12 1 0 -1.490234 -1.855054 -1.118220 13 6 0 -0.273951 -0.727135 1.098027 14 1 0 1.345215 -1.693344 -0.025880 15 1 0 0.003805 -1.201809 2.035057 16 1 0 -1.357456 -0.704823 1.050716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086503 2.130726 0.000000 4 H 1.084767 2.139848 1.751842 0.000000 5 C 2.506859 1.315727 3.220127 2.642174 0.000000 6 H 2.195091 1.077397 2.507678 3.072566 2.072747 7 H 3.486744 2.091155 4.118493 3.712454 1.073368 8 H 2.768266 2.092742 3.549935 2.458647 1.074873 9 C 3.547394 3.675490 4.472131 3.867296 4.099755 10 C 2.532144 3.108558 3.448639 2.713695 3.675490 11 H 4.424737 4.478458 5.410274 4.568454 4.652231 12 H 3.832989 3.748210 4.636490 4.400749 4.310581 13 C 1.554059 2.532144 2.161442 2.171228 3.547394 14 H 2.875673 3.609182 3.801213 2.628766 3.946279 15 H 2.161442 3.448639 2.403630 2.537035 4.472131 16 H 2.171228 2.713695 2.537035 3.059060 3.867296 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042882 1.824855 0.000000 9 C 3.946279 4.652231 4.310581 0.000000 10 C 3.609182 4.478458 3.748210 1.315727 0.000000 11 H 4.827760 5.121138 4.710231 1.073368 2.091155 12 H 3.715557 4.710231 4.759001 1.074873 2.092742 13 C 2.875673 4.424737 3.832989 2.506859 1.507697 14 H 4.325282 4.827760 3.715557 2.072747 1.077397 15 H 3.801213 5.410274 4.636490 3.220127 2.130726 16 H 2.628766 4.568454 4.400749 2.642174 2.139848 11 12 13 14 15 11 H 0.000000 12 H 1.824855 0.000000 13 C 3.486744 2.768266 0.000000 14 H 2.415632 3.042882 2.195091 0.000000 15 H 4.118493 3.549935 1.086503 2.507678 0.000000 16 H 3.712454 2.458647 1.084767 3.072566 1.751842 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): 5.3894755 2.3506029 1.8544847 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 219.6815262904 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000316 Rot= 1.000000 0.000000 0.000000 -0.000297 Ang= -0.03 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=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) = -231.691405394 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4698750. 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= 4.35D-02 4.93D-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= 1.21D-03 9.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-05 6.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 4.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.94D-10 3.10D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.01D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.85D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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. 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 -0.000053782 0.000023541 -0.000012019 2 6 0.000087090 0.000123056 -0.000419029 3 1 -0.000008087 -0.000013844 -0.000029392 4 1 -0.000039546 0.000013098 0.000005022 5 6 0.000092988 0.000152646 0.000433192 6 1 0.000311722 -0.000060995 -0.000093119 7 1 0.000032862 0.000020590 0.000008077 8 1 -0.000320183 0.000083410 0.000107269 9 6 -0.000092988 -0.000152646 0.000433191 10 6 -0.000087090 -0.000123056 -0.000419029 11 1 -0.000032862 -0.000020589 0.000008077 12 1 0.000320183 -0.000083410 0.000107269 13 6 0.000053783 -0.000023541 -0.000012019 14 1 -0.000311722 0.000060995 -0.000093119 15 1 0.000008087 0.000013844 -0.000029392 16 1 0.000039546 -0.000013098 0.000005022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433192 RMS 0.000165391 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394350121 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56856 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 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 0.269974 0.728335 1.095354 2 6 0 -0.280257 1.525447 -0.060138 3 1 0 -0.016878 1.203398 2.029547 4 1 0 1.353942 0.712019 1.055820 5 6 0 0.437081 2.025384 -1.043345 6 1 0 -1.348277 1.667076 -0.053073 7 1 0 -0.011167 2.578208 -1.846807 8 1 0 1.503613 1.899390 -1.088706 9 6 0 -0.437081 -2.025384 -1.043345 10 6 0 0.280257 -1.525447 -0.060138 11 1 0 0.011167 -2.578208 -1.846807 12 1 0 -1.503613 -1.899390 -1.088706 13 6 0 -0.269974 -0.728335 1.095354 14 1 0 1.348277 -1.667076 -0.053073 15 1 0 0.016878 -1.203398 2.029547 16 1 0 -1.353942 -0.712019 1.055820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 H 1.086594 2.130697 0.000000 4 H 1.084811 2.139540 1.751783 0.000000 5 C 2.506849 1.315753 3.213161 2.640465 0.000000 6 H 2.195189 1.077392 2.514941 3.073071 2.072805 7 H 3.486744 2.091149 4.112938 3.710987 1.073356 8 H 2.768276 2.092840 3.538333 2.455859 1.074906 9 C 3.557658 3.687775 4.477083 3.886854 4.144017 10 C 2.532746 3.101955 3.449879 2.721105 3.687775 11 H 4.433568 4.485208 5.415483 4.588451 4.692548 12 H 3.849762 3.779425 4.643401 4.425389 4.378607 13 C 1.553522 2.532746 2.160640 2.171010 3.557658 14 H 2.866988 3.583905 3.800076 2.624838 3.930035 15 H 2.160640 3.449879 2.407033 2.530752 4.477083 16 H 2.171010 2.721105 2.530752 3.059496 3.886854 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 3.930035 4.692548 4.378607 0.000000 10 C 3.583905 4.485208 3.779425 1.315753 0.000000 11 H 4.804998 5.156464 4.780271 1.073356 2.091149 12 H 3.717034 4.780271 4.845011 1.074906 2.092840 13 C 2.866988 4.433568 3.849762 2.506849 1.507748 14 H 4.288120 4.804998 3.717034 2.072805 1.077392 15 H 3.800076 5.415483 4.643401 3.213161 2.130697 16 H 2.624838 4.588451 4.425389 2.640465 2.139540 11 12 13 14 15 11 H 0.000000 12 H 1.824848 0.000000 13 C 3.486744 2.768276 0.000000 14 H 2.415679 3.042988 2.195189 0.000000 15 H 4.112938 3.538333 1.086594 2.514941 0.000000 16 H 3.710987 2.455859 1.084811 3.073071 1.751783 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): 5.4344965 2.3248589 1.8441838 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 219.5284703634 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000323 Rot= 1.000000 0.000000 0.000000 -0.000294 Ang= -0.03 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=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) = -231.691470819 A.U. after 10 cycles NFock= 10 Conv=0.24D-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=4698750. 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= 4.35D-02 4.93D-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= 1.21D-03 9.53D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.55D-08 4.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 3.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.10D-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. 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 -0.000047739 0.000021869 -0.000007880 2 6 0.000091760 0.000132169 -0.000405932 3 1 -0.000005789 -0.000014599 -0.000030302 4 1 -0.000040527 0.000012103 0.000004111 5 6 0.000073518 0.000114975 0.000418166 6 1 0.000320125 -0.000051208 -0.000084638 7 1 0.000032391 0.000017958 0.000008208 8 1 -0.000329343 0.000070049 0.000098266 9 6 -0.000073518 -0.000114975 0.000418166 10 6 -0.000091761 -0.000132169 -0.000405932 11 1 -0.000032391 -0.000017958 0.000008208 12 1 0.000329343 -0.000070049 0.000098266 13 6 0.000047739 -0.000021870 -0.000007880 14 1 -0.000320124 0.000051208 -0.000084638 15 1 0.000005789 0.000014599 -0.000030302 16 1 0.000040526 -0.000012102 0.000004111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418166 RMS 0.000161591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427149552 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88287 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 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 0.266052 0.729498 1.092609 2 6 0 -0.279324 1.522178 -0.068305 3 1 0 -0.029993 1.204948 2.023832 4 1 0 1.350394 0.719103 1.061037 5 6 0 0.446012 2.045944 -1.033111 6 1 0 -1.350073 1.640867 -0.080862 7 1 0 0.001570 2.595917 -1.840620 8 1 0 1.515756 1.943542 -1.058516 9 6 0 -0.446012 -2.045944 -1.033111 10 6 0 0.279324 -1.522178 -0.068305 11 1 0 -0.001570 -2.595917 -1.840620 12 1 0 -1.515756 -1.943542 -1.058516 13 6 0 -0.266052 -0.729498 1.092609 14 1 0 1.350073 -1.640867 -0.080863 15 1 0 0.029993 -1.204948 2.023832 16 1 0 -1.350394 -0.719103 1.061037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086679 2.130689 0.000000 4 H 1.084851 2.139235 1.751710 0.000000 5 C 2.506811 1.315787 3.206050 2.638915 0.000000 6 H 2.195333 1.077380 2.522374 3.073452 2.072869 7 H 3.486732 2.091152 4.107283 3.709632 1.073344 8 H 2.768212 2.092935 3.526433 2.453385 1.074935 9 C 3.567745 3.700018 4.481771 3.906152 4.187990 10 C 2.533366 3.095188 3.451076 2.728726 3.700018 11 H 4.442279 4.491876 5.420458 4.608338 4.732787 12 H 3.866177 3.810577 4.649876 4.449382 4.445805 13 C 1.553000 2.533366 2.159857 2.170793 3.567745 14 H 2.858455 3.558081 3.799076 2.621716 3.913653 15 H 2.159857 3.451076 2.410642 2.524362 4.481771 16 H 2.170793 2.728726 2.524362 3.059853 3.906152 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043090 1.824839 0.000000 9 C 3.913653 4.732787 4.445805 0.000000 10 C 3.558081 4.491876 3.810577 1.315787 0.000000 11 H 4.781792 5.191834 4.849809 1.073344 2.091152 12 H 3.719038 4.849809 4.929451 1.074935 2.092935 13 C 2.858455 4.442279 3.866177 2.506811 1.507812 14 H 4.249772 4.781792 3.719038 2.072869 1.077380 15 H 3.799076 5.420458 4.649876 3.206050 2.130689 16 H 2.621716 4.608338 4.449382 2.638915 2.139235 11 12 13 14 15 11 H 0.000000 12 H 1.824839 0.000000 13 C 3.486732 2.768212 0.000000 14 H 2.415741 3.043090 2.195333 0.000000 15 H 4.107283 3.526433 1.086679 2.522374 0.000000 16 H 3.709632 2.453385 1.084851 3.073452 1.751710 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): 5.4821197 2.2996586 1.8338456 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 219.3803832811 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= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000330 Rot= 1.000000 0.000000 0.000000 -0.000291 Ang= -0.03 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=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) = -231.691529007 A.U. after 10 cycles NFock= 10 Conv=0.25D-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=4698750. 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 4.92D-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= 1.22D-03 9.49D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-08 4.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.92D-10 3.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.05D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000040282 0.000019653 -0.000003929 2 6 0.000095863 0.000142725 -0.000389799 3 1 -0.000003224 -0.000015029 -0.000030498 4 1 -0.000040647 0.000010776 0.000002985 5 6 0.000051744 0.000073826 0.000400041 6 1 0.000325893 -0.000040263 -0.000074901 7 1 0.000031159 0.000015286 0.000008176 8 1 -0.000336079 0.000055458 0.000087924 9 6 -0.000051744 -0.000073826 0.000400041 10 6 -0.000095863 -0.000142725 -0.000389799 11 1 -0.000031159 -0.000015286 0.000008176 12 1 0.000336080 -0.000055458 0.000087924 13 6 0.000040282 -0.000019653 -0.000003929 14 1 -0.000325893 0.000040263 -0.000074901 15 1 0.000003224 0.000015029 -0.000030497 16 1 0.000040647 -0.000010776 0.000002985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400041 RMS 0.000157202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468343902 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19717 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 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 0.262241 0.730608 1.089747 2 6 0 -0.277980 1.518979 -0.076601 3 1 0 -0.042979 1.206431 2.017905 4 1 0 1.346863 0.725981 1.066232 5 6 0 0.454571 2.066493 -1.022644 6 1 0 -1.350571 1.614891 -0.109086 7 1 0 0.014165 2.613743 -1.834189 8 1 0 1.526611 1.987494 -1.027762 9 6 0 -0.454571 -2.066493 -1.022644 10 6 0 0.277980 -1.518979 -0.076601 11 1 0 -0.014165 -2.613743 -1.834189 12 1 0 -1.526611 -1.987494 -1.027762 13 6 0 -0.262241 -0.730608 1.089747 14 1 0 1.350571 -1.614891 -0.109086 15 1 0 0.042979 -1.206431 2.017905 16 1 0 -1.346863 -0.725981 1.066232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198781 2.637529 0.000000 6 H 2.195522 1.077360 2.529965 3.073708 2.072938 7 H 3.486709 2.091165 4.101514 3.708392 1.073334 8 H 2.768075 2.093027 3.514223 2.451232 1.074958 9 C 3.577680 3.712384 4.486244 3.925109 4.231799 10 C 2.534021 3.088411 3.452222 2.736499 3.712384 11 H 4.450897 4.498678 5.425236 4.628023 4.773147 12 H 3.882257 3.841763 4.656008 4.472651 4.512197 13 C 1.552493 2.534021 2.159091 2.170581 3.577680 14 H 2.850093 3.531908 3.798148 2.619364 3.897434 15 H 2.159091 3.452222 2.414393 2.517938 4.486244 16 H 2.170581 2.736499 2.517938 3.060123 3.925109 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897434 4.773147 4.512197 0.000000 10 C 3.531908 4.498678 3.841763 1.315827 0.000000 11 H 4.758498 5.227562 4.918912 1.073334 2.091165 12 H 3.721846 4.918912 5.012254 1.074958 2.093027 13 C 2.850093 4.450897 3.882257 2.506746 1.507891 14 H 4.210422 4.758498 3.721846 2.072938 1.077360 15 H 3.798148 5.425236 4.656008 3.198781 2.130697 16 H 2.619364 4.628023 4.472651 2.637529 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043185 2.195522 0.000000 15 H 4.101514 3.514223 1.086758 2.529965 0.000000 16 H 3.708392 2.451232 1.084887 3.073708 1.751621 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): 5.5326268 2.2748469 1.8233968 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 219.2356501273 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 Initial guess from the checkpoint file: "C:\G09W\Scratch\f ts chair conformation irc.chk" B after Tr= 0.000000 0.000000 0.000335 Rot= 1.000000 0.000000 0.000000 -0.000286 Ang= -0.03 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=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) = -231.691578781 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 4.90D-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= 1.22D-03 9.46D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 6.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.57D-08 4.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-10 3.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.94D-12 2.06D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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. 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 -0.000031423 0.000016918 0.000000192 2 6 0.000099092 0.000154627 -0.000370282 3 1 -0.000000436 -0.000015099 -0.000029870 4 1 -0.000039833 0.000009128 0.000001693 5 6 0.000027504 0.000027709 0.000378108 6 1 0.000328606 -0.000028248 -0.000063976 7 1 0.000029066 0.000012423 0.000007867 8 1 -0.000340032 0.000039601 0.000076268 9 6 -0.000027504 -0.000027708 0.000378109 10 6 -0.000099093 -0.000154628 -0.000370282 11 1 -0.000029066 -0.000012423 0.000007867 12 1 0.000340032 -0.000039601 0.000076268 13 6 0.000031424 -0.000016918 0.000000191 14 1 -0.000328605 0.000028248 -0.000063976 15 1 0.000000436 0.000015099 -0.000029870 16 1 0.000039832 -0.000009128 0.000001693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378109 RMS 0.000152252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524184210 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51148 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31435 3 -0.00465 0.62860 4 -0.00964 0.94284 5 -0.01551 1.25706 6 -0.02166 1.57126 7 -0.02766 1.88543 8 -0.03324 2.19956 9 -0.03821 2.51358 10 -0.04254 2.82749 11 -0.04629 3.14139 12 -0.04954 3.45542 13 -0.05239 3.76958 14 -0.05490 4.08382 15 -0.05712 4.39809 16 -0.05907 4.71238 17 -0.06079 5.02668 18 -0.06230 5.34098 19 -0.06363 5.65528 20 -0.06480 5.96958 21 -0.06583 6.28388 22 -0.06674 6.59819 23 -0.06753 6.91250 24 -0.06823 7.22683 25 -0.06883 7.54116 26 -0.06936 7.85548 27 -0.06980 8.16980 28 -0.07018 8.48410 29 -0.07050 8.79836 30 -0.07077 9.11257 31 -0.07098 9.42669 32 -0.07117 9.74074 33 -0.07132 10.05474 34 -0.07145 10.36877 35 -0.07156 10.68288 36 -0.07167 10.99708 37 -0.07176 11.31134 38 -0.07185 11.62564 39 -0.07193 11.93994 40 -0.07201 12.25425 41 -0.07208 12.56856 42 -0.07215 12.88287 43 -0.07221 13.19717 44 -0.07226 13.51148 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 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 0.262241 0.730608 1.089747 2 6 0 -0.277980 1.518979 -0.076601 3 1 0 -0.042979 1.206431 2.017905 4 1 0 1.346863 0.725981 1.066232 5 6 0 0.454571 2.066493 -1.022644 6 1 0 -1.350571 1.614891 -0.109086 7 1 0 0.014165 2.613743 -1.834189 8 1 0 1.526611 1.987494 -1.027762 9 6 0 -0.454571 -2.066493 -1.022644 10 6 0 0.277980 -1.518979 -0.076601 11 1 0 -0.014165 -2.613743 -1.834189 12 1 0 -1.526611 -1.987494 -1.027762 13 6 0 -0.262241 -0.730608 1.089747 14 1 0 1.350571 -1.614891 -0.109086 15 1 0 0.042979 -1.206431 2.017905 16 1 0 -1.346863 -0.725981 1.066232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198781 2.637529 0.000000 6 H 2.195522 1.077360 2.529965 3.073708 2.072938 7 H 3.486709 2.091165 4.101514 3.708392 1.073334 8 H 2.768075 2.093027 3.514223 2.451232 1.074958 9 C 3.577680 3.712384 4.486244 3.925109 4.231799 10 C 2.534021 3.088411 3.452222 2.736499 3.712384 11 H 4.450897 4.498678 5.425236 4.628023 4.773147 12 H 3.882257 3.841763 4.656008 4.472651 4.512197 13 C 1.552493 2.534021 2.159091 2.170581 3.577680 14 H 2.850093 3.531908 3.798148 2.619364 3.897434 15 H 2.159091 3.452222 2.414393 2.517938 4.486244 16 H 2.170581 2.736499 2.517938 3.060123 3.925109 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043185 1.824830 0.000000 9 C 3.897434 4.773147 4.512197 0.000000 10 C 3.531908 4.498678 3.841763 1.315827 0.000000 11 H 4.758498 5.227562 4.918912 1.073334 2.091165 12 H 3.721846 4.918912 5.012254 1.074958 2.093027 13 C 2.850093 4.450897 3.882257 2.506746 1.507891 14 H 4.210422 4.758498 3.721846 2.072938 1.077360 15 H 3.798148 5.425236 4.656008 3.198781 2.130697 16 H 2.619364 4.628023 4.472651 2.637529 2.138932 11 12 13 14 15 11 H 0.000000 12 H 1.824830 0.000000 13 C 3.486709 2.768075 0.000000 14 H 2.415821 3.043185 2.195522 0.000000 15 H 4.101514 3.514223 1.086758 2.529965 0.000000 16 H 3.708392 2.451232 1.084887 3.073708 1.751621 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): 5.5326268 2.2748469 1.8233968 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -0.51982 -0.50201 -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 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 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 -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268845 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268845 5.267897 -0.048455 -0.049950 0.548311 0.398272 3 H 0.387635 -0.048455 0.504489 -0.023300 0.000915 -0.000441 4 H 0.391173 -0.049950 -0.023300 0.500305 0.001887 0.002264 5 C -0.078620 0.548311 0.000915 0.001887 5.185862 -0.040426 6 H -0.041344 0.398272 -0.000441 0.002264 -0.040426 0.462423 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054759 0.000067 0.002350 0.399826 0.002328 9 C 0.000742 0.000818 -0.000048 0.000118 -0.000011 0.000025 10 C -0.091709 0.001074 0.003914 -0.001501 0.000818 0.000144 11 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 12 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 13 C 0.246644 -0.091709 -0.044728 -0.041275 0.000742 -0.000211 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 -0.000032 16 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.001932 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.000742 -0.091709 -0.000071 -0.000006 2 C -0.051179 -0.054759 0.000818 0.001074 0.000007 0.000060 3 H -0.000063 0.000067 -0.000048 0.003914 0.000001 0.000000 4 H 0.000054 0.002350 0.000118 -0.001501 0.000000 0.000006 5 C 0.396277 0.399826 -0.000011 0.000818 0.000009 0.000002 6 H -0.002170 0.002328 0.000025 0.000144 0.000000 0.000032 7 H 0.467699 -0.021811 0.000009 0.000007 0.000000 0.000000 8 H -0.021811 0.471516 0.000002 0.000060 0.000000 0.000000 9 C 0.000009 0.000002 5.185862 0.548311 0.396277 0.399826 10 C 0.000007 0.000060 0.548311 5.267897 -0.051179 -0.054759 11 H 0.000000 0.000000 0.396277 -0.051179 0.467699 -0.021811 12 H 0.000000 0.000000 0.399826 -0.054759 -0.021811 0.471516 13 C -0.000071 -0.000006 -0.078620 0.268845 0.002621 -0.002003 14 H 0.000000 0.000032 -0.040426 0.398272 -0.002170 0.002328 15 H 0.000001 0.000000 0.000915 -0.048455 -0.000063 0.000067 16 H 0.000000 0.000006 0.001887 -0.049950 0.000054 0.002350 13 14 15 16 1 C 0.246644 -0.000211 -0.044728 -0.041275 2 C -0.091709 0.000144 0.003914 -0.001501 3 H -0.044728 -0.000032 -0.001539 -0.000989 4 H -0.041275 0.001932 -0.000989 0.002894 5 C 0.000742 0.000025 -0.000048 0.000118 6 H -0.000211 0.000013 -0.000032 0.001932 7 H -0.000071 0.000000 0.000001 0.000000 8 H -0.000006 0.000032 0.000000 0.000006 9 C -0.078620 -0.040426 0.000915 0.001887 10 C 0.268845 0.398272 -0.048455 -0.049950 11 H 0.002621 -0.002170 -0.000063 0.000054 12 H -0.002003 0.002328 0.000067 0.002350 13 C 5.459646 -0.041344 0.387635 0.391173 14 H -0.041344 0.462423 -0.000441 0.002264 15 H 0.387635 -0.000441 0.504489 -0.023300 16 H 0.391173 0.002264 -0.023300 0.500305 Mulliken charges: 1 1 C -0.457339 2 C -0.191791 3 H 0.222574 4 H 0.214034 5 C -0.415687 6 H 0.217192 7 H 0.208624 8 H 0.202393 9 C -0.415687 10 C -0.191791 11 H 0.208624 12 H 0.202393 13 C -0.457339 14 H 0.217192 15 H 0.222574 16 H 0.214034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025401 5 C -0.004670 9 C -0.004670 10 C 0.025401 13 C -0.020731 APT charges: 1 1 C -0.914512 2 C -0.480148 3 H 0.501431 4 H 0.382131 5 C -0.903148 6 H 0.423355 7 H 0.595984 8 H 0.394907 9 C -0.903148 10 C -0.480148 11 H 0.595984 12 H 0.394907 13 C -0.914512 14 H 0.423355 15 H 0.501431 16 H 0.382131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 2 C -0.056793 5 C 0.087744 9 C 0.087744 10 C -0.056793 13 C -0.030950 Electronic spatial extent (au): = 723.6964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3208 YY= -41.9479 ZZ= -38.1941 XY= -0.5880 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5001 YY= -3.1270 ZZ= 0.6268 XY= -0.5880 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6043 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1669 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.6816 XYZ= -0.9340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -99.8060 YYYY= -680.1964 ZZZZ= -258.7962 XXXY= -28.6434 XXXZ= 0.0000 YYYX= -37.9711 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.7519 XXZZ= -63.0220 YYZZ= -131.7692 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.5209 N-N= 2.192356501273D+02 E-N=-9.767325929789D+02 KE= 2.312753302364D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.011 4.474 36.613 0.000 0.000 52.555 This type of calculation cannot be archived. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 22 20:52:40 2016.