Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10003216/Gau-7436.inp" -scrdir="/home/scan-user-1/run/10003216/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 7437. 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: ES64L-G09RevD.01 24-Apr-2013 16-Oct-2015 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.604980.cx1b/rwf --------------------------------------------------- # irc=(maxpoints=200,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,26=1,42=200,44=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 -0.38379 1.41424 -0.51229 H -0.08942 1.04733 -1.50749 H -0.27234 2.49819 -0.37023 C -1.25513 0.69868 0.28665 H -1.84315 1.22259 1.05723 C -1.25506 -0.6988 0.28664 H -1.84303 -1.22277 1.05723 C -0.38365 -1.41426 -0.51229 H -0.08933 -1.04733 -1.50748 H -0.2721 -2.4982 -0.37023 C 1.45598 0.69152 0.25209 H 1.30065 1.24148 1.19156 H 2.00076 1.24149 -0.52971 C 1.45604 -0.69139 0.25208 H 2.00087 -1.24131 -0.52973 H 1.30077 -1.24137 1.19156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 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 -0.383788 1.414238 -0.512286 2 1 0 -0.089422 1.047335 -1.507485 3 1 0 -0.272342 2.498192 -0.370233 4 6 0 -1.255127 0.698681 0.286647 5 1 0 -1.843146 1.222594 1.057234 6 6 0 -1.255061 -0.698796 0.286643 7 1 0 -1.843029 -1.222772 1.057226 8 6 0 -0.383649 -1.414264 -0.512288 9 1 0 -0.089326 -1.047326 -1.507484 10 1 0 -0.272097 -2.498205 -0.370234 11 6 0 1.455976 0.691516 0.252087 12 1 0 1.300648 1.241480 1.191559 13 1 0 2.000765 1.241490 -0.529713 14 6 0 1.456036 -0.691393 0.252081 15 1 0 2.000867 -1.241309 -0.529730 16 1 0 1.300766 -1.241368 1.191555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100768 0.000000 3 H 1.098889 1.852509 0.000000 4 C 1.381864 2.167796 2.153044 0.000000 5 H 2.151707 3.111920 2.476335 1.101842 0.000000 6 C 2.421222 2.761627 3.408512 1.397476 2.152067 7 H 3.398025 3.847891 4.283722 2.152069 2.445367 8 C 2.828502 2.671415 3.916617 2.421220 3.398022 9 H 2.671408 2.094661 3.727940 2.761619 3.847883 10 H 3.916613 3.727943 4.996397 3.408507 4.283714 11 C 2.119274 2.368745 2.576518 2.711332 3.437224 12 H 2.402137 3.042175 2.548101 2.765047 3.146719 13 H 2.390866 2.315732 2.602259 3.400282 4.158654 14 C 2.898775 2.916795 3.680764 3.046950 3.898233 15 H 3.569148 3.250109 4.379131 3.877051 4.833809 16 H 3.576736 3.802052 4.347202 3.333952 3.996665 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381863 2.151704 0.000000 9 H 2.167788 3.111911 1.100766 0.000000 10 H 2.153040 2.476327 1.098886 1.852509 0.000000 11 C 3.046946 3.898228 2.898758 2.916782 3.680739 12 H 3.333945 3.996660 3.576720 3.802038 4.347179 13 H 3.877054 4.833809 3.569140 3.250106 4.379115 14 C 2.711328 3.437216 2.119256 2.368734 2.576488 15 H 3.400272 4.158642 2.390844 2.315715 2.602228 16 H 2.765050 3.146718 2.402130 3.042173 2.548082 11 12 13 14 15 11 C 0.000000 12 H 1.099634 0.000000 13 H 1.100217 1.858209 0.000000 14 C 1.382909 2.154706 2.154987 0.000000 15 H 2.154984 3.101190 2.482799 1.100217 0.000000 16 H 2.154700 2.482848 3.101185 1.099633 1.858215 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): 4.3764309 3.8583038 2.4541289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995175646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.111654645180 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -- -1.36475 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169141 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890071 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897616 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878539 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890071 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897616 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895379 0.000000 0.000000 0.000000 14 C 0.000000 4.212138 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.891995 Mulliken charges: 1 1 C -0.169141 2 H 0.109929 3 H 0.102384 4 C -0.165119 5 H 0.121461 6 C -0.165122 7 H 0.121461 8 C -0.169138 9 H 0.109929 10 H 0.102384 11 C -0.212140 12 H 0.108005 13 H 0.104621 14 C -0.212138 15 H 0.104621 16 H 0.108005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043172 4 C -0.043658 6 C -0.043662 8 C 0.043174 11 C 0.000485 14 C 0.000488 APT charges: 1 1 C -0.169141 2 H 0.109929 3 H 0.102384 4 C -0.165119 5 H 0.121461 6 C -0.165122 7 H 0.121461 8 C -0.169138 9 H 0.109929 10 H 0.102384 11 C -0.212140 12 H 0.108005 13 H 0.104621 14 C -0.212138 15 H 0.104621 16 H 0.108005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043172 4 C -0.043658 6 C -0.043662 8 C 0.043174 11 C 0.000485 14 C 0.000488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0000 Z= -0.1266 Tot= 0.5605 N-N= 1.421995175646D+02 E-N=-2.403667055678D+02 KE=-2.140087259915D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 0.000 63.270 -7.301 0.000 28.362 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 -0.000000810 0.000000920 0.000001155 2 1 -0.000001655 -0.000000574 0.000001812 3 1 -0.000001167 -0.000001973 0.000000524 4 6 0.000003836 0.000004332 -0.000003460 5 1 -0.000000186 0.000000411 -0.000000625 6 6 0.000002831 -0.000003090 -0.000001087 7 1 -0.000000445 -0.000000058 -0.000000452 8 6 -0.000000784 -0.000000659 0.000000461 9 1 -0.000001058 0.000000466 -0.000000121 10 1 -0.000001238 -0.000000432 0.000000141 11 6 0.000000308 0.000004194 -0.000000495 12 1 0.000000394 0.000000854 0.000001351 13 1 -0.000000826 0.000001792 -0.000000486 14 6 0.000000045 -0.000001787 -0.000000404 15 1 0.000000283 -0.000002279 0.000000060 16 1 0.000000471 -0.000002116 0.000001626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004332 RMS 0.000001614 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 0.2495 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 -0.373742 1.418845 -0.520409 2 1 0 -0.048850 1.043189 -1.502915 3 1 0 -0.249862 2.500926 -0.376711 4 6 0 -1.226922 0.703631 0.280654 5 1 0 -1.810501 1.219916 1.060082 6 6 0 -1.226856 -0.703743 0.280649 7 1 0 -1.810385 -1.220091 1.060074 8 6 0 -0.373603 -1.418870 -0.520411 9 1 0 -0.048754 -1.043176 -1.502913 10 1 0 -0.249615 -2.500936 -0.376713 11 6 0 1.497855 0.684624 0.254435 12 1 0 1.315469 1.244684 1.183191 13 1 0 2.015960 1.244817 -0.538353 14 6 0 1.497915 -0.684497 0.254430 15 1 0 2.016062 -1.244635 -0.538369 16 1 0 1.315586 -1.244571 1.183187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100904 0.000000 3 H 1.098588 1.853035 0.000000 4 C 1.371550 2.164318 2.148732 0.000000 5 H 2.145181 3.115060 2.478096 1.102100 0.000000 6 C 2.423814 2.760538 3.414169 1.407374 2.156067 7 H 3.394974 3.846343 4.283171 2.156068 2.440008 8 C 2.837715 2.670677 3.924381 2.423813 3.394971 9 H 2.670670 2.086365 3.724169 2.760530 3.846335 10 H 3.924378 3.724173 5.001863 3.414163 4.283164 11 C 2.154608 2.368363 2.598425 2.724969 3.446857 12 H 2.405414 3.019458 2.541987 2.751557 3.128491 13 H 2.396098 2.287897 2.595744 3.388206 4.146977 14 C 2.920192 2.909577 3.687815 3.058157 3.901472 15 H 3.578493 3.229296 4.380613 3.870851 4.824070 16 H 3.584669 3.782945 4.348869 3.327823 3.982621 6 7 8 9 10 6 C 0.000000 7 H 1.102100 0.000000 8 C 1.371548 2.145178 0.000000 9 H 2.164310 3.115052 1.100902 0.000000 10 H 2.148727 2.478088 1.098585 1.853035 0.000000 11 C 3.058153 3.901467 2.920175 2.909564 3.687790 12 H 3.327817 3.982617 3.584653 3.782930 4.348846 13 H 3.870853 4.824070 3.578486 3.229292 4.380597 14 C 2.724965 3.446850 2.154591 2.368352 2.598395 15 H 3.388196 4.146965 2.396076 2.287880 2.595712 16 H 2.751559 3.128490 2.405407 3.019456 2.541967 11 12 13 14 15 11 C 0.000000 12 H 1.099782 0.000000 13 H 1.100346 1.858602 0.000000 14 C 1.369120 2.148865 2.149215 0.000000 15 H 2.149213 3.106656 2.489452 1.100346 0.000000 16 H 2.148859 2.489255 3.106650 1.099781 1.858608 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): 4.3623382 3.8229314 2.4375306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0959396541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.049831 0.000003 -0.007122 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.110703159022 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -0.010464679 0.003563726 -0.003650078 2 1 0.000615092 -0.000079429 0.000734005 3 1 -0.000349042 0.000170532 -0.000214354 4 6 0.000563615 0.002708009 -0.000894735 5 1 0.000319728 -0.000177257 0.000312435 6 6 0.000562821 -0.002706691 -0.000892354 7 1 0.000319453 0.000177644 0.000312616 8 6 -0.010464606 -0.003564487 -0.003650974 9 1 0.000615696 0.000079395 0.000732088 10 1 -0.000349057 -0.000172952 -0.000214727 11 6 0.010508881 -0.002882506 0.004197000 12 1 -0.000550364 0.000022097 -0.000421013 13 1 -0.000643464 0.000033087 -0.000063475 14 6 0.010508611 0.002885868 0.004197219 15 1 -0.000642362 -0.000033631 -0.000062907 16 1 -0.000550320 -0.000023404 -0.000420747 ------------------------------------------------------------------- Cartesian Forces: Max 0.010508881 RMS 0.003431480 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 = 0.000017074 at pt 1 Maximum DWI gradient std dev = 0.027741260 at pt 22 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 -0.390159 1.424283 -0.525463 2 1 0 -0.036597 1.040369 -1.494368 3 1 0 -0.257081 2.504817 -0.380810 4 6 0 -1.225863 0.707974 0.279061 5 1 0 -1.805429 1.217238 1.066241 6 6 0 -1.225796 -0.708086 0.279059 7 1 0 -1.805315 -1.217409 1.066235 8 6 0 -0.390020 -1.424311 -0.525467 9 1 0 -0.036499 -1.040360 -1.494373 10 1 0 -0.256840 -2.504833 -0.380818 11 6 0 1.513974 0.679309 0.260841 12 1 0 1.305378 1.247223 1.178967 13 1 0 2.006860 1.247522 -0.541866 14 6 0 1.514036 -0.679179 0.260836 15 1 0 2.006974 -1.247341 -0.541873 16 1 0 1.305496 -1.247117 1.178961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100533 0.000000 3 H 1.098266 1.852899 0.000000 4 C 1.363363 2.160994 2.145370 0.000000 5 H 2.139949 3.117174 2.479758 1.102224 0.000000 6 C 2.427456 2.759771 3.420027 1.416060 2.159283 7 H 3.393332 3.844817 4.283215 2.159284 2.434647 8 C 2.848594 2.671765 3.934037 2.427455 3.393332 9 H 2.671765 2.080730 3.722494 2.759770 3.844816 10 H 3.934037 3.722494 5.009651 3.420026 4.283215 11 C 2.190658 2.369682 2.623134 2.740048 3.457814 12 H 2.410659 2.998401 2.540812 2.740037 3.112994 13 H 2.403583 2.264043 2.594641 3.378688 4.137689 14 C 2.944278 2.905521 3.699513 3.071086 3.906907 15 H 3.589441 3.212016 4.385269 3.866320 4.816078 16 H 3.593979 3.765700 4.353337 3.322646 3.970341 6 7 8 9 10 6 C 0.000000 7 H 1.102224 0.000000 8 C 1.363364 2.139949 0.000000 9 H 2.160993 3.117173 1.100533 0.000000 10 H 2.145371 2.479758 1.098266 1.852899 0.000000 11 C 3.071081 3.906902 2.944264 2.905513 3.699496 12 H 3.322636 3.970331 3.593962 3.765690 4.353319 13 H 3.866314 4.816072 3.589428 3.212007 4.385253 14 C 2.740045 3.457810 2.190644 2.369677 2.623116 15 H 3.378688 4.137687 2.403574 2.264041 2.594626 16 H 2.740040 3.112994 2.410653 2.998401 2.540798 11 12 13 14 15 11 C 0.000000 12 H 1.099543 0.000000 13 H 1.100063 1.858317 0.000000 14 C 1.358488 2.144184 2.144617 0.000000 15 H 2.144616 3.110688 2.494863 1.100063 0.000000 16 H 2.144184 2.494340 3.110688 1.099544 1.858317 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): 4.3435764 3.7829155 2.4180781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9500241319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000370 0.000000 0.000120 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.108373018495 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 -0.016277554 0.005894074 -0.005809855 2 1 0.000875532 -0.000106941 0.000908821 3 1 -0.000743729 0.000370482 -0.000420423 4 6 0.000567745 0.003600450 -0.001173715 5 1 0.000427669 -0.000256140 0.000492639 6 6 0.000568320 -0.003600419 -0.001173726 7 1 0.000427674 0.000256216 0.000492666 8 6 -0.016278065 -0.005895918 -0.005810367 9 1 0.000875511 0.000106987 0.000908822 10 1 -0.000743827 -0.000370586 -0.000420480 11 6 0.016616460 -0.003985160 0.006610896 12 1 -0.000729216 0.000094858 -0.000481378 13 1 -0.000737181 0.000118879 -0.000126929 14 6 0.016616830 0.003987064 0.006611417 15 1 -0.000736952 -0.000118991 -0.000126972 16 1 -0.000729217 -0.000094856 -0.000481416 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616830 RMS 0.005354736 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 = 0.000017171 at pt 67 Maximum DWI gradient std dev = 0.020522501 at pt 25 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 -0.406464 1.430218 -0.531056 2 1 0 -0.026249 1.038717 -1.486380 3 1 0 -0.267270 2.509689 -0.386256 4 6 0 -1.225316 0.711561 0.277873 5 1 0 -1.800960 1.214478 1.072176 6 6 0 -1.225249 -0.711672 0.277870 7 1 0 -1.800845 -1.214647 1.072171 8 6 0 -0.406326 -1.430247 -0.531060 9 1 0 -0.026151 -1.038707 -1.486384 10 1 0 -0.267030 -2.509707 -0.386264 11 6 0 1.530580 0.675192 0.267411 12 1 0 1.297302 1.249407 1.175368 13 1 0 2.000211 1.249885 -0.544234 14 6 0 1.530642 -0.675060 0.267407 15 1 0 2.000326 -1.249705 -0.544241 16 1 0 1.297420 -1.249301 1.175362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100218 0.000000 3 H 1.097999 1.852600 0.000000 4 C 1.356965 2.158097 2.142938 0.000000 5 H 2.135771 3.118766 2.481290 1.102365 0.000000 6 C 2.431556 2.759355 3.425778 1.423233 2.161578 7 H 3.392631 3.843569 4.283637 2.161578 2.429125 8 C 2.860465 2.674486 3.945048 2.431555 3.392631 9 H 2.674487 2.077424 3.722840 2.759355 3.843569 10 H 3.945049 3.722840 5.019396 3.425778 4.283636 11 C 2.227051 2.373110 2.650458 2.756157 3.469530 12 H 2.418139 2.980114 2.544576 2.731004 3.100177 13 H 2.413457 2.244720 2.598756 3.371895 4.130730 14 C 2.970205 2.904601 3.715157 3.085147 3.913767 15 H 3.602055 3.198673 4.393176 3.863574 4.809862 16 H 3.604844 3.751266 4.360839 3.318835 3.959900 6 7 8 9 10 6 C 0.000000 7 H 1.102365 0.000000 8 C 1.356965 2.135771 0.000000 9 H 2.158096 3.118765 1.100218 0.000000 10 H 2.142939 2.481290 1.097999 1.852600 0.000000 11 C 3.085141 3.913761 2.970192 2.904593 3.715141 12 H 3.318825 3.959890 3.604829 3.751256 4.360822 13 H 3.863567 4.809855 3.602041 3.198663 4.393161 14 C 2.756154 3.469525 2.227039 2.373105 2.650441 15 H 3.371896 4.130729 2.413451 2.244719 2.598743 16 H 2.731006 3.100177 2.418133 2.980115 2.544563 11 12 13 14 15 11 C 0.000000 12 H 1.099330 0.000000 13 H 1.099815 1.857716 0.000000 14 C 1.350252 2.140657 2.141184 0.000000 15 H 2.141184 3.113978 2.499590 1.099815 0.000000 16 H 2.140657 2.498708 3.113977 1.099330 1.857716 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): 4.3218637 3.7393299 2.3966805 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7682258326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000411 0.000000 0.000106 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.105387010014 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.018316880 0.007117008 -0.006976858 2 1 0.000797330 -0.000018240 0.000885203 3 1 -0.001161531 0.000527366 -0.000613116 4 6 0.000158949 0.003357529 -0.000963851 5 1 0.000405399 -0.000283885 0.000531645 6 6 0.000159323 -0.003357477 -0.000963808 7 1 0.000405394 0.000283945 0.000531676 8 6 -0.018317164 -0.007119059 -0.006977410 9 1 0.000797329 0.000018290 0.000885201 10 1 -0.001161567 -0.000527502 -0.000613159 11 6 0.019250611 -0.003393183 0.007618363 12 1 -0.000605568 0.000102406 -0.000420681 13 1 -0.000528617 0.000133635 -0.000060650 14 6 0.019251071 0.003395268 0.007618726 15 1 -0.000528512 -0.000133665 -0.000060602 16 1 -0.000605568 -0.000102436 -0.000420678 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251071 RMS 0.006096621 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 = 0.000012535 at pt 45 Maximum DWI gradient std dev = 0.012451315 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # 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 -0.422570 1.436519 -0.537055 2 1 0 -0.018275 1.038456 -1.479357 3 1 0 -0.281071 2.515604 -0.393251 4 6 0 -1.225242 0.714426 0.277042 5 1 0 -1.797287 1.211705 1.077691 6 6 0 -1.225174 -0.714538 0.277039 7 1 0 -1.797172 -1.211874 1.077686 8 6 0 -0.422432 -1.436551 -0.537060 9 1 0 -0.018177 -1.038446 -1.479362 10 1 0 -0.280831 -2.515623 -0.393260 11 6 0 1.547546 0.672210 0.274086 12 1 0 1.291836 1.251212 1.172669 13 1 0 1.996699 1.251898 -0.545229 14 6 0 1.547608 -0.672076 0.274082 15 1 0 1.996816 -1.251718 -0.545236 16 1 0 1.291954 -1.251106 1.172663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099928 0.000000 3 H 1.097782 1.852203 0.000000 4 C 1.352203 2.155621 2.141259 0.000000 5 H 2.132555 3.119839 2.482485 1.102525 0.000000 6 C 2.435974 2.759442 3.431390 1.428964 2.163046 7 H 3.392773 3.842777 4.284426 2.163046 2.423579 8 C 2.873070 2.678979 3.957296 2.435974 3.392772 9 H 2.678979 2.076903 3.725590 2.759442 3.842776 10 H 3.957296 3.725591 5.031227 3.431389 4.284426 11 C 2.263510 2.379180 2.680911 2.773111 3.482060 12 H 2.428309 2.965620 2.554375 2.725063 3.090835 13 H 2.426317 2.231205 2.609270 3.368369 4.126720 14 C 2.997618 2.907311 3.735064 3.100176 3.922083 15 H 3.616644 3.190309 4.405063 3.863097 4.805992 16 H 3.617466 3.740590 4.372025 3.316886 3.951945 6 7 8 9 10 6 C 0.000000 7 H 1.102525 0.000000 8 C 1.352204 2.132555 0.000000 9 H 2.155621 3.119838 1.099928 0.000000 10 H 2.141260 2.482485 1.097782 1.852203 0.000000 11 C 3.100170 3.922077 2.997606 2.907303 3.735049 12 H 3.316876 3.951934 3.617452 3.740580 4.372009 13 H 3.863090 4.805984 3.616631 3.190299 4.405049 14 C 2.773109 3.482056 2.263500 2.379176 2.680896 15 H 3.368370 4.126719 2.426312 2.231205 2.609258 16 H 2.725066 3.090835 2.428304 2.965621 2.554363 11 12 13 14 15 11 C 0.000000 12 H 1.099129 0.000000 13 H 1.099570 1.856881 0.000000 14 C 1.344285 2.138203 2.138838 0.000000 15 H 2.138838 3.116545 2.503616 1.099570 0.000000 16 H 2.138203 2.502318 3.116545 1.099129 1.856881 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): 4.2976855 3.6925487 2.3735613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5504936211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000453 0.000000 0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.102233908202 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.018079210 0.007370065 -0.007237310 2 1 0.000571630 0.000108495 0.000742684 3 1 -0.001519850 0.000625018 -0.000760748 4 6 -0.000277476 0.002662264 -0.000657716 5 1 0.000319478 -0.000277285 0.000486171 6 6 -0.000277230 -0.002662276 -0.000657701 7 1 0.000319472 0.000277330 0.000486197 8 6 -0.018079347 -0.007372024 -0.007237785 9 1 0.000571635 -0.000108460 0.000742683 10 1 -0.001519855 -0.000625180 -0.000760779 11 6 0.019519885 -0.002372788 0.007676660 12 1 -0.000342219 0.000084078 -0.000299132 13 1 -0.000192543 0.000120089 0.000049451 14 6 0.019520310 0.002374849 0.007676967 15 1 -0.000192473 -0.000120093 0.000049483 16 1 -0.000342207 -0.000084081 -0.000299126 ------------------------------------------------------------------- Cartesian Forces: Max 0.019520310 RMS 0.006095173 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= -0.0027855752 Current lowest Hessian eigenvalue = 0.0001581098 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007658 at pt 34 Maximum DWI gradient std dev = 0.009334772 at pt 47 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # 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 -0.438410 1.442983 -0.543265 2 1 0 -0.012736 1.039643 -1.473518 3 1 0 -0.298697 2.522446 -0.401795 4 6 0 -1.225549 0.716666 0.276473 5 1 0 -1.794511 1.208973 1.082619 6 6 0 -1.225481 -0.716777 0.276471 7 1 0 -1.794397 -1.209142 1.082615 8 6 0 -0.438272 -1.443017 -0.543270 9 1 0 -0.012639 -1.039632 -1.473523 10 1 0 -0.298457 -2.522467 -0.401804 11 6 0 1.564704 0.670128 0.280783 12 1 0 1.289246 1.252656 1.170990 13 1 0 1.996582 1.253575 -0.544815 14 6 0 1.564766 -0.669992 0.280780 15 1 0 1.996699 -1.253395 -0.544821 16 1 0 1.289364 -1.252550 1.170984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099661 0.000000 3 H 1.097622 1.851775 0.000000 4 C 1.348738 2.153532 2.140081 0.000000 5 H 2.130087 3.120454 2.483175 1.102704 0.000000 6 C 2.440495 2.760113 3.436793 1.433443 2.163836 7 H 3.393516 3.842546 4.285480 2.163836 2.418116 8 C 2.886000 2.685152 3.970440 2.440494 3.393516 9 H 2.685152 2.079275 3.730796 2.760113 3.842546 10 H 3.970440 3.730796 5.044914 3.436793 4.285480 11 C 2.299745 2.387977 2.714638 2.790645 3.495371 12 H 2.441247 2.955326 2.570522 2.722433 3.085332 13 H 2.442348 2.223874 2.626555 3.368221 4.125884 14 C 3.025959 2.913576 3.758998 3.115879 3.931692 15 H 3.633210 3.187214 4.421118 3.865042 4.804695 16 H 3.631770 3.734033 4.387046 3.317040 3.946795 6 7 8 9 10 6 C 0.000000 7 H 1.102704 0.000000 8 C 1.348739 2.130087 0.000000 9 H 2.153532 3.120454 1.099661 0.000000 10 H 2.140081 2.483175 1.097622 1.851775 0.000000 11 C 3.115872 3.931685 3.025947 2.913568 3.758984 12 H 3.317030 3.946785 3.631757 3.734024 4.387030 13 H 3.865034 4.804688 3.633198 3.187204 4.421103 14 C 2.790643 3.495368 2.299736 2.387973 2.714624 15 H 3.368223 4.125883 2.442344 2.223875 2.626545 16 H 2.722435 3.085332 2.441244 2.955327 2.570511 11 12 13 14 15 11 C 0.000000 12 H 1.098946 0.000000 13 H 1.099337 1.855885 0.000000 14 C 1.340120 2.136577 2.137331 0.000000 15 H 2.137331 3.118459 2.506971 1.099337 0.000000 16 H 2.136577 2.505206 3.118459 1.098946 1.855885 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): 4.2720535 3.6433836 2.3491955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3026540732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000489 0.000000 0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.991888613794E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.016681195 0.006958572 -0.006858579 2 1 0.000330040 0.000223562 0.000564185 3 1 -0.001768301 0.000655553 -0.000846886 4 6 -0.000586791 0.001937949 -0.000421846 5 1 0.000212898 -0.000251081 0.000398225 6 6 -0.000586647 -0.001938002 -0.000421847 7 1 0.000212888 0.000251112 0.000398247 8 6 -0.016681216 -0.006960339 -0.006858965 9 1 0.000330048 -0.000223547 0.000564181 10 1 -0.001768292 -0.000655734 -0.000846912 11 6 0.018417656 -0.001497748 0.007181081 12 1 -0.000062300 0.000059539 -0.000168420 13 1 0.000137716 0.000097210 0.000152300 14 6 0.018418018 0.001499662 0.007181322 15 1 0.000137764 -0.000097187 0.000152323 16 1 -0.000062285 -0.000059521 -0.000168411 ------------------------------------------------------------------- Cartesian Forces: Max 0.018418018 RMS 0.005686810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004243 at pt 34 Maximum DWI gradient std dev = 0.007200406 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # 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 -0.453950 1.449423 -0.549507 2 1 0 -0.009397 1.042196 -1.468881 3 1 0 -0.320028 2.529992 -0.411733 4 6 0 -1.226153 0.718395 0.276071 5 1 0 -1.792712 1.206332 1.086821 6 6 0 -1.226085 -0.718507 0.276069 7 1 0 -1.792597 -1.206501 1.086816 8 6 0 -0.453812 -1.449458 -0.549512 9 1 0 -0.009300 -1.042185 -1.468886 10 1 0 -0.319788 -2.530015 -0.411743 11 6 0 1.581916 0.668693 0.287431 12 1 0 1.289513 1.253778 1.170329 13 1 0 1.999781 1.254945 -0.543091 14 6 0 1.581978 -0.668556 0.287428 15 1 0 1.999899 -1.254764 -0.543097 16 1 0 1.289631 -1.253672 1.170323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099413 0.000000 3 H 1.097518 1.851375 0.000000 4 C 1.346209 2.151790 2.139164 0.000000 5 H 2.128132 3.120699 2.483251 1.102898 0.000000 6 C 2.444931 2.761386 3.441912 1.436902 2.164114 7 H 3.394622 3.842919 4.286664 2.164114 2.412833 8 C 2.898881 2.692783 3.984082 2.444931 3.394622 9 H 2.692783 2.084381 3.738258 2.761386 3.842918 10 H 3.984082 3.738258 5.060007 3.441912 4.286664 11 C 2.335541 2.399253 2.751482 2.808532 3.509443 12 H 2.456781 2.949130 2.592734 2.723033 3.083720 13 H 2.461434 2.222419 2.650380 3.371286 4.128193 14 C 3.054717 2.922972 3.786444 3.131990 3.942431 15 H 3.651581 3.189102 4.441137 3.869342 4.805988 16 H 3.647549 3.731472 4.405681 3.319323 3.944545 6 7 8 9 10 6 C 0.000000 7 H 1.102898 0.000000 8 C 1.346210 2.128132 0.000000 9 H 2.151790 3.120699 1.099413 0.000000 10 H 2.139164 2.483251 1.097518 1.851376 0.000000 11 C 3.131983 3.942424 3.054705 2.922964 3.786430 12 H 3.319314 3.944534 3.647536 3.731463 4.405666 13 H 3.869335 4.805980 3.651569 3.189092 4.441123 14 C 2.808530 3.509439 2.335533 2.399250 2.751469 15 H 3.371288 4.128193 2.461431 2.222421 2.650371 16 H 2.723035 3.083720 2.456778 2.949131 2.592723 11 12 13 14 15 11 C 0.000000 12 H 1.098787 0.000000 13 H 1.099123 1.854803 0.000000 14 C 1.337249 2.135513 2.136393 0.000000 15 H 2.136393 3.119818 2.509709 1.099123 0.000000 16 H 2.135513 2.507450 3.119818 1.098787 1.854803 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): 4.2459801 3.5926700 2.3240539 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0322404939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000518 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.963869891023E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.014809105 0.006188268 -0.006126988 2 1 0.000139681 0.000303169 0.000402854 3 1 -0.001887152 0.000625559 -0.000869973 4 6 -0.000761795 0.001345440 -0.000282334 5 1 0.000109081 -0.000216202 0.000297977 6 6 -0.000761723 -0.001345517 -0.000282344 7 1 0.000109070 0.000216220 0.000297993 8 6 -0.014809048 -0.006189804 -0.006127286 9 1 0.000139694 -0.000303170 0.000402848 10 1 -0.001887138 -0.000625747 -0.000869995 11 6 0.016651471 -0.000906315 0.006413935 12 1 0.000165502 0.000038150 -0.000058232 13 1 0.000392086 0.000074061 0.000222822 14 6 0.016651738 0.000908021 0.006414109 15 1 0.000392121 -0.000074016 0.000222839 16 1 0.000165517 -0.000038116 -0.000058222 ------------------------------------------------------------------- Cartesian Forces: Max 0.016651738 RMS 0.005091805 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 = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005663688 at pt 47 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # 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 -0.469182 1.455700 -0.555652 2 1 0 -0.007818 1.045927 -1.465287 3 1 0 -0.344641 2.537952 -0.422799 4 6 0 -1.226997 0.719724 0.275760 5 1 0 -1.791947 1.203815 1.090206 6 6 0 -1.226929 -0.719835 0.275757 7 1 0 -1.791832 -1.203984 1.090202 8 6 0 -0.469044 -1.455737 -0.555657 9 1 0 -0.007720 -1.045916 -1.465292 10 1 0 -0.344400 -2.537977 -0.422809 11 6 0 1.599102 0.667690 0.293971 12 1 0 1.292382 1.254631 1.170590 13 1 0 2.005966 1.256039 -0.540270 14 6 0 1.599164 -0.667550 0.293968 15 1 0 2.006085 -1.255858 -0.540276 16 1 0 1.292501 -1.254525 1.170584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099185 0.000000 3 H 1.097465 1.851046 0.000000 4 C 1.344318 2.150361 2.138338 0.000000 5 H 2.126500 3.120672 2.482700 1.103102 0.000000 6 C 2.449158 2.763220 3.446678 1.439559 2.164025 7 H 3.395903 3.843869 4.287845 2.164025 2.407799 8 C 2.911437 2.701570 3.997834 2.449158 3.395903 9 H 2.701570 2.091844 3.747589 2.763220 3.843869 10 H 3.997834 3.747589 5.075929 3.446678 4.287845 11 C 2.370784 2.412518 2.791017 2.826636 3.524291 12 H 2.474560 2.946511 2.620237 2.726558 3.085795 13 H 2.483236 2.226012 2.680010 3.377217 4.133440 14 C 3.083521 2.934855 3.816723 3.148341 3.954193 15 H 3.671475 3.195256 4.464606 3.875778 4.809730 16 H 3.664524 3.732389 4.427412 3.323588 3.945087 6 7 8 9 10 6 C 0.000000 7 H 1.103102 0.000000 8 C 1.344318 2.126500 0.000000 9 H 2.150361 3.120672 1.099185 0.000000 10 H 2.138339 2.482700 1.097465 1.851046 0.000000 11 C 3.148334 3.954185 3.083510 2.934847 3.816710 12 H 3.323578 3.945077 3.664512 3.732380 4.427398 13 H 3.875770 4.809722 3.671463 3.195246 4.464592 14 C 2.826636 3.524288 2.370778 2.412516 2.791005 15 H 3.377219 4.133439 2.483234 2.226014 2.680001 16 H 2.726561 3.085795 2.474558 2.946513 2.620228 11 12 13 14 15 11 C 0.000000 12 H 1.098653 0.000000 13 H 1.098932 1.853711 0.000000 14 C 1.335240 2.134798 2.135799 0.000000 15 H 2.135799 3.120735 2.511897 1.098932 0.000000 16 H 2.134798 2.509156 3.120735 1.098653 1.853711 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): 4.2202904 3.5410934 2.2985126 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7465573653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000538 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.938832486244E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.012841509 0.005290261 -0.005266331 2 1 0.000016894 0.000342969 0.000281680 3 1 -0.001883030 0.000550913 -0.000839632 4 6 -0.000851034 0.000909025 -0.000212904 5 1 0.000019255 -0.000180005 0.000204015 6 6 -0.000851008 -0.000909116 -0.000212921 7 1 0.000019244 0.000180012 0.000204026 8 6 -0.012841404 -0.005291569 -0.005266551 9 1 0.000016910 -0.000342979 0.000281672 10 1 -0.001883015 -0.000551098 -0.000839649 11 6 0.014669036 -0.000548440 0.005556383 12 1 0.000318350 0.000022458 0.000020007 13 1 0.000551857 0.000053761 0.000256838 14 6 0.014669210 0.000549926 0.005556502 15 1 0.000551881 -0.000053703 0.000256850 16 1 0.000318362 -0.000022414 0.000020015 ------------------------------------------------------------------- Cartesian Forces: Max 0.014669210 RMS 0.004443575 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 = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004648711 at pt 71 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74554 # 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 -0.484129 1.461728 -0.561621 2 1 0 -0.007500 1.050591 -1.462477 3 1 0 -0.371893 2.546019 -0.434662 4 6 0 -1.228069 0.720744 0.275485 5 1 0 -1.792257 1.201439 1.092748 6 6 0 -1.228000 -0.720856 0.275482 7 1 0 -1.792143 -1.201607 1.092744 8 6 0 -0.483991 -1.461767 -0.561627 9 1 0 -0.007402 -1.050580 -1.462482 10 1 0 -0.371652 -2.546047 -0.434672 11 6 0 1.616247 0.666963 0.300368 12 1 0 1.297473 1.255272 1.171615 13 1 0 2.014691 1.256891 -0.536603 14 6 0 1.616310 -0.666822 0.300365 15 1 0 2.014810 -1.256709 -0.536608 16 1 0 1.297592 -1.255165 1.171609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098977 0.000000 3 H 1.097452 1.850808 0.000000 4 C 1.342852 2.149209 2.137516 0.000000 5 H 2.125061 3.120463 2.481595 1.103311 0.000000 6 C 2.453112 2.765528 3.451043 1.441600 2.163683 7 H 3.397231 3.845322 4.288913 2.163683 2.403045 8 C 2.923495 2.711183 4.011363 2.453112 3.397231 9 H 2.711183 2.101172 3.758297 2.765528 3.845321 10 H 4.011363 3.758297 5.092066 3.451043 4.288913 11 C 2.405464 2.427210 2.832635 2.844933 3.539976 12 H 2.494160 2.946742 2.651968 2.732605 3.091205 13 H 2.507326 2.233620 2.714411 3.385621 4.141342 14 C 3.112168 2.948538 3.849099 3.164877 3.966938 15 H 3.692590 3.204778 4.490822 3.884079 4.815708 16 H 3.682407 3.736065 4.451549 3.329597 3.948200 6 7 8 9 10 6 C 0.000000 7 H 1.103311 0.000000 8 C 1.342852 2.125061 0.000000 9 H 2.149209 3.120463 1.098977 0.000000 10 H 2.137516 2.481595 1.097452 1.850808 0.000000 11 C 3.164871 3.966930 3.112158 2.948530 3.849086 12 H 3.329587 3.948190 3.682395 3.736056 4.451535 13 H 3.884072 4.815700 3.692578 3.204768 4.490808 14 C 2.844932 3.539973 2.405458 2.427208 2.832624 15 H 3.385623 4.141342 2.507325 2.233622 2.714403 16 H 2.732608 3.091205 2.494158 2.946743 2.651960 11 12 13 14 15 11 C 0.000000 12 H 1.098542 0.000000 13 H 1.098768 1.852676 0.000000 14 C 1.333786 2.134287 2.135391 0.000000 15 H 2.135391 3.121321 2.513600 1.098768 0.000000 16 H 2.134287 2.510437 3.121321 1.098542 1.852676 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): 4.1955662 3.4891012 2.2728137 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4514824937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000547 0.000000 -0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.916894651311E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.47D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.010967450 0.004402837 -0.004412611 2 1 -0.000050032 0.000349233 0.000201565 3 1 -0.001779466 0.000451136 -0.000770798 4 6 -0.000904821 0.000605329 -0.000185198 5 1 -0.000052127 -0.000146778 0.000125623 6 6 -0.000904821 -0.000605427 -0.000185218 7 1 -0.000052138 0.000146776 0.000125629 8 6 -0.010967324 -0.004403938 -0.004412770 9 1 -0.000050014 -0.000349248 0.000201557 10 1 -0.001779453 -0.000451309 -0.000770811 11 6 0.012723352 -0.000340573 0.004713098 12 1 0.000401566 0.000011905 0.000066977 13 1 0.000628845 0.000037048 0.000261395 14 6 0.012723449 0.000341849 0.004713174 15 1 0.000628859 -0.000036984 0.000261403 16 1 0.000401574 -0.000011856 0.000066983 ------------------------------------------------------------------- Cartesian Forces: Max 0.012723449 RMS 0.003815430 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 = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178378 at pt 71 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # 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 -0.498824 1.467458 -0.567373 2 1 0 -0.008025 1.055930 -1.460176 3 1 0 -0.401024 2.553909 -0.446977 4 6 0 -1.229403 0.721531 0.275205 5 1 0 -1.793664 1.199200 1.094470 6 6 0 -1.229334 -0.721643 0.275203 7 1 0 -1.793550 -1.199369 1.094466 8 6 0 -0.498685 -1.467498 -0.567379 9 1 0 -0.007927 -1.055919 -1.460181 10 1 0 -0.400783 -2.553940 -0.446987 11 6 0 1.633394 0.666414 0.306602 12 1 0 1.304390 1.255751 1.173225 13 1 0 2.025526 1.257529 -0.532328 14 6 0 1.633457 -0.666271 0.306600 15 1 0 2.025645 -1.257346 -0.532334 16 1 0 1.304509 -1.255643 1.173220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098789 0.000000 3 H 1.097468 1.850666 0.000000 4 C 1.341675 2.148286 2.136672 0.000000 5 H 2.123746 3.120136 2.480069 1.103519 0.000000 6 C 2.456775 2.768194 3.454979 1.443174 2.163170 7 H 3.398528 3.847163 4.289787 2.163170 2.398569 8 C 2.934956 2.721309 4.024394 2.456775 3.398528 9 H 2.721308 2.111849 3.769877 2.768194 3.847163 10 H 4.024394 3.769877 5.107849 3.454979 4.289787 11 C 2.439643 2.442844 2.875653 2.863499 3.556588 12 H 2.515170 2.949096 2.686765 2.740791 3.099571 13 H 2.533306 2.244298 2.752459 3.396169 4.151636 14 C 3.140581 2.963433 3.882853 3.181657 3.980688 15 H 3.714663 3.216823 4.519034 3.894022 4.823715 16 H 3.700940 3.741776 4.477340 3.337118 3.953623 6 7 8 9 10 6 C 0.000000 7 H 1.103519 0.000000 8 C 1.341675 2.123746 0.000000 9 H 2.148286 3.120136 1.098789 0.000000 10 H 2.136672 2.480069 1.097468 1.850666 0.000000 11 C 3.181650 3.980680 3.140570 2.963425 3.882841 12 H 3.337108 3.953612 3.700928 3.741768 4.477326 13 H 3.894014 4.823707 3.714652 3.216813 4.519022 14 C 2.863499 3.556586 2.439638 2.442843 2.875643 15 H 3.396171 4.151637 2.533305 2.244301 2.752452 16 H 2.740794 3.099571 2.515169 2.949098 2.686758 11 12 13 14 15 11 C 0.000000 12 H 1.098452 0.000000 13 H 1.098631 1.851743 0.000000 14 C 1.332685 2.133892 2.135070 0.000000 15 H 2.135070 3.121666 2.514875 1.098631 0.000000 16 H 2.133892 2.511395 3.121666 1.098452 1.851743 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): 4.1721866 3.4368997 2.2470729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1510808404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000542 0.000000 -0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.897948964183E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.009266819 0.003590748 -0.003630334 2 1 -0.000081559 0.000331783 0.000152378 3 1 -0.001607144 0.000344454 -0.000678683 4 6 -0.000957626 0.000401164 -0.000181964 5 1 -0.000104293 -0.000118369 0.000065694 6 6 -0.000957639 -0.000401267 -0.000181986 7 1 -0.000104304 0.000118360 0.000065697 8 6 -0.009266689 -0.003591667 -0.003630446 9 1 -0.000081539 -0.000331798 0.000152371 10 1 -0.001607136 -0.000344609 -0.000678694 11 6 0.010938539 -0.000218969 0.003936807 12 1 0.000432436 0.000005086 0.000089222 13 1 0.000646374 0.000023971 0.000246927 14 6 0.010938578 0.000220057 0.003936851 15 1 0.000646382 -0.000023907 0.000246932 16 1 0.000432440 -0.000005037 0.000089227 ------------------------------------------------------------------- Cartesian Forces: Max 0.010938578 RMS 0.003242073 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262028 at pt 72 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24440 # 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 -0.513299 1.472855 -0.572883 2 1 0 -0.009129 1.061700 -1.458167 3 1 0 -0.431234 2.561383 -0.459403 4 6 0 -1.231082 0.722143 0.274883 5 1 0 -1.796170 1.197091 1.095436 6 6 0 -1.231014 -0.722255 0.274880 7 1 0 -1.796056 -1.197260 1.095432 8 6 0 -0.513160 -1.472895 -0.572889 9 1 0 -0.009030 -1.061690 -1.458172 10 1 0 -0.430992 -2.561416 -0.459413 11 6 0 1.650623 0.665978 0.312664 12 1 0 1.312799 1.256109 1.175253 13 1 0 2.038137 1.257982 -0.527638 14 6 0 1.650686 -0.665834 0.312661 15 1 0 2.038256 -1.257798 -0.527643 16 1 0 1.312918 -1.256000 1.175248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098619 0.000000 3 H 1.097500 1.850608 0.000000 4 C 1.340704 2.147541 2.135822 0.000000 5 H 2.122520 3.119733 2.478279 1.103724 0.000000 6 C 2.460147 2.771092 3.458482 1.444398 2.162545 7 H 3.399743 3.849270 4.290413 2.162545 2.394351 8 C 2.945750 2.731655 4.036705 2.460147 3.399743 9 H 2.731655 2.123390 3.781858 2.771092 3.849269 10 H 4.036705 3.781858 5.122799 3.458482 4.290413 11 C 2.473419 2.459109 2.919379 2.882500 3.574240 12 H 2.537241 2.952997 2.723507 2.750840 3.110553 13 H 2.560868 2.257368 2.793081 3.408660 4.164131 14 C 3.168755 2.979126 3.917320 3.198827 3.995503 15 H 3.737504 3.230748 4.548535 3.905482 4.833600 16 H 3.719903 3.748922 4.504060 3.345990 3.961118 6 7 8 9 10 6 C 0.000000 7 H 1.103724 0.000000 8 C 1.340704 2.122520 0.000000 9 H 2.147541 3.119733 1.098619 0.000000 10 H 2.135822 2.478279 1.097500 1.850608 0.000000 11 C 3.198821 3.995495 3.168745 2.979119 3.917308 12 H 3.345980 3.961107 3.719891 3.748914 4.504047 13 H 3.905474 4.833592 3.737494 3.230738 4.548523 14 C 2.882500 3.574238 2.473414 2.459108 2.919369 15 H 3.408662 4.164131 2.560867 2.257371 2.793074 16 H 2.750843 3.110553 2.537240 2.952999 2.723500 11 12 13 14 15 11 C 0.000000 12 H 1.098381 0.000000 13 H 1.098518 1.850934 0.000000 14 C 1.331812 2.133564 2.134781 0.000000 15 H 2.134781 3.121838 2.515780 1.098518 0.000000 16 H 2.133564 2.512109 3.121838 1.098381 1.850934 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): 4.1504083 3.3845002 2.2213099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8477682943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000522 0.000000 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.881771595045E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.007762024 0.002874674 -0.002940737 2 1 -0.000095278 0.000299745 0.000121938 3 1 -0.001396339 0.000244768 -0.000575956 4 6 -0.001026582 0.000266311 -0.000194203 5 1 -0.000138776 -0.000094932 0.000023257 6 6 -0.001026601 -0.000266420 -0.000194223 7 1 -0.000138787 0.000094920 0.000023258 8 6 -0.007761903 -0.002875438 -0.002940815 9 1 -0.000095259 -0.000299760 0.000121932 10 1 -0.001396334 -0.000244901 -0.000575963 11 6 0.009362310 -0.000145039 0.003248557 12 1 0.000429464 0.000000748 0.000094567 13 1 0.000627166 0.000014351 0.000222617 14 6 0.009362312 0.000145963 0.003248580 15 1 0.000627168 -0.000014290 0.000222620 16 1 0.000429464 -0.000000701 0.000094570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362312 RMS 0.002736120 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765827 at pt 72 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49384 # 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 -0.527567 1.477881 -0.578121 2 1 0 -0.010705 1.067678 -1.456312 3 1 0 -0.461725 2.568251 -0.471606 4 6 0 -1.233237 0.722624 0.274476 5 1 0 -1.799765 1.195101 1.095731 6 6 0 -1.233169 -0.722737 0.274474 7 1 0 -1.799652 -1.195270 1.095727 8 6 0 -0.527429 -1.477923 -0.578127 9 1 0 -0.010606 -1.067668 -1.456317 10 1 0 -0.461484 -2.568287 -0.471616 11 6 0 1.668040 0.665620 0.318542 12 1 0 1.322458 1.256374 1.177553 13 1 0 2.052309 1.258279 -0.522669 14 6 0 1.668103 -0.665474 0.318540 15 1 0 2.052428 -1.258093 -0.522674 16 1 0 1.322577 -1.256264 1.177548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098468 0.000000 3 H 1.097537 1.850618 0.000000 4 C 1.339889 2.146922 2.134995 0.000000 5 H 2.121375 3.119278 2.476375 1.103924 0.000000 6 C 2.463231 2.774098 3.461554 1.445361 2.161850 7 H 3.400838 3.851515 4.290765 2.161851 2.390372 8 C 2.955803 2.741951 4.048109 2.463231 3.400838 9 H 2.741951 2.135345 3.793820 2.774098 3.851514 10 H 4.048109 3.793820 5.136538 3.461554 4.290766 11 C 2.506884 2.475873 2.963147 2.902172 3.593055 12 H 2.560089 2.958070 2.761170 2.762610 3.123896 13 H 2.589800 2.272454 2.835314 3.423037 4.178718 14 C 3.196707 2.995382 3.951895 3.216603 4.011468 15 H 3.760985 3.246138 4.578699 3.918455 4.845286 16 H 3.739112 3.757069 4.531044 3.356147 3.970505 6 7 8 9 10 6 C 0.000000 7 H 1.103924 0.000000 8 C 1.339889 2.121375 0.000000 9 H 2.146922 3.119278 1.098468 0.000000 10 H 2.134995 2.476375 1.097537 1.850618 0.000000 11 C 3.216596 4.011461 3.196698 2.995374 3.951883 12 H 3.356138 3.970494 3.739101 3.757061 4.531031 13 H 3.918447 4.845278 3.760974 3.246128 4.578687 14 C 2.902172 3.593053 2.506880 2.475872 2.963138 15 H 3.423040 4.178719 2.589800 2.272457 2.835308 16 H 2.762614 3.123896 2.560088 2.958073 2.761163 11 12 13 14 15 11 C 0.000000 12 H 1.098324 0.000000 13 H 1.098428 1.850255 0.000000 14 C 1.331094 2.133278 2.134496 0.000000 15 H 2.134496 3.121887 2.516373 1.098428 0.000000 16 H 2.133278 2.512638 3.121887 1.098324 1.850255 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): 4.1304408 3.3317899 2.1954871 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5427599725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000482 0.000000 -0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.868080586430E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.006449612 0.002255292 -0.002344783 2 1 -0.000101675 0.000259921 0.000100978 3 1 -0.001172567 0.000160779 -0.000472119 4 6 -0.001114761 0.000177172 -0.000215907 5 1 -0.000158796 -0.000075708 -0.000004731 6 6 -0.001114782 -0.000177288 -0.000215925 7 1 -0.000158806 0.000075693 -0.000004731 8 6 -0.006449505 -0.002255921 -0.002344836 9 1 -0.000101657 -0.000259935 0.000100974 10 1 -0.001172564 -0.000160890 -0.000472124 11 6 0.008001690 -0.000097704 0.002652156 12 1 0.000407411 -0.000001973 0.000089658 13 1 0.000588275 0.000007778 0.000194783 14 6 0.008001667 0.000098489 0.002652164 15 1 0.000588274 -0.000007721 0.000194784 16 1 0.000407408 0.000002015 0.000089659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008001690 RMS 0.002299227 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005449693 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74328 # 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 -0.541614 1.482487 -0.583046 2 1 0 -0.012760 1.073644 -1.454541 3 1 0 -0.491735 2.574375 -0.483258 4 6 0 -1.236034 0.723006 0.273940 5 1 0 -1.804449 1.193234 1.095438 6 6 0 -1.235966 -0.723118 0.273938 7 1 0 -1.804336 -1.193403 1.095434 8 6 0 -0.541475 -1.482531 -0.583052 9 1 0 -0.012661 -1.073634 -1.454546 10 1 0 -0.491493 -2.574415 -0.483269 11 6 0 1.685755 0.665317 0.324220 12 1 0 1.333211 1.256567 1.180000 13 1 0 2.067922 1.258450 -0.517522 14 6 0 1.685818 -0.665169 0.324217 15 1 0 2.068040 -1.258262 -0.517528 16 1 0 1.333330 -1.256456 1.179995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098336 0.000000 3 H 1.097573 1.850676 0.000000 4 C 1.339200 2.146391 2.134221 0.000000 5 H 2.120314 3.118789 2.474480 1.104115 0.000000 6 C 2.466017 2.777089 3.464201 1.446124 2.161121 7 H 3.401787 3.853780 4.290845 2.161121 2.386637 8 C 2.965018 2.751919 4.058438 2.466017 3.401787 9 H 2.751919 2.147278 3.805376 2.777089 3.853780 10 H 4.058438 3.805376 5.148790 3.464201 4.290845 11 C 2.540093 2.493126 3.006325 2.922791 3.613170 12 H 2.583474 2.964103 2.798834 2.776085 3.139438 13 H 2.619954 2.289409 2.878311 3.439365 4.195372 14 C 3.224439 3.012079 3.986026 3.235240 4.028698 15 H 3.785009 3.262746 4.608984 3.933033 4.858772 16 H 3.758395 3.765913 4.557690 3.367615 3.981682 6 7 8 9 10 6 C 0.000000 7 H 1.104115 0.000000 8 C 1.339200 2.120314 0.000000 9 H 2.146390 3.118789 1.098336 0.000000 10 H 2.134221 2.474480 1.097573 1.850676 0.000000 11 C 3.235233 4.028691 3.224430 3.012072 3.986015 12 H 3.367606 3.981671 3.758385 3.765905 4.557678 13 H 3.933026 4.858764 3.784999 3.262737 4.608972 14 C 2.922791 3.613168 2.540089 2.493125 3.006316 15 H 3.439368 4.195373 2.619954 2.289412 2.878305 16 H 2.776089 3.139438 2.583474 2.964105 2.798828 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.098357 1.849699 0.000000 14 C 1.330487 2.133018 2.134207 0.000000 15 H 2.134207 3.121849 2.516712 1.098357 0.000000 16 H 2.133018 2.513024 3.121849 1.098282 1.849699 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): 4.1124963 3.2786089 2.1695449 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2366166565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000423 0.000000 -0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.856568035973E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.005317377 0.001727470 -0.001836395 2 1 -0.000104736 0.000216909 0.000084517 3 1 -0.000955202 0.000096497 -0.000374104 4 6 -0.001215464 0.000117168 -0.000241340 5 1 -0.000168614 -0.000059701 -0.000022176 6 6 -0.001215484 -0.000117291 -0.000241355 7 1 -0.000168622 0.000059685 -0.000022177 8 6 -0.005317289 -0.001727986 -0.001836431 9 1 -0.000104720 -0.000216923 0.000084515 10 1 -0.000955203 -0.000096587 -0.000374108 11 6 0.006844408 -0.000065911 0.002143219 12 1 0.000376285 -0.000003604 0.000079225 13 1 0.000540680 0.000003624 0.000167082 14 6 0.006844379 0.000066579 0.002143220 15 1 0.000540678 -0.000003572 0.000167083 16 1 0.000376281 0.000003644 0.000079225 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844408 RMS 0.001928426 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006077930 at pt 36 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99271 # 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 -0.555382 1.486612 -0.587597 2 1 0 -0.015333 1.079374 -1.452811 3 1 0 -0.520548 2.579666 -0.494055 4 6 0 -1.239662 0.723310 0.273229 5 1 0 -1.810257 1.191507 1.094615 6 6 0 -1.239594 -0.723423 0.273226 7 1 0 -1.810144 -1.191677 1.094611 8 6 0 -0.555243 -1.486658 -0.587604 9 1 0 -0.015234 -1.079364 -1.452816 10 1 0 -0.520305 -2.579708 -0.494066 11 6 0 1.703863 0.665057 0.329665 12 1 0 1.344956 1.256705 1.182480 13 1 0 2.084906 1.258521 -0.512280 14 6 0 1.703926 -0.664907 0.329663 15 1 0 2.085025 -1.258332 -0.512286 16 1 0 1.345075 -1.256593 1.182474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098222 0.000000 3 H 1.097602 1.850765 0.000000 4 C 1.338616 2.145921 2.133520 0.000000 5 H 2.119348 3.118285 2.472693 1.104293 0.000000 6 C 2.468485 2.779945 3.466432 1.446733 2.160392 7 H 3.402571 3.855953 4.290682 2.160392 2.383184 8 C 2.973270 2.761268 4.067548 2.468485 3.402571 9 H 2.761268 2.158738 3.816159 2.779945 3.855953 10 H 4.067548 3.816159 5.159375 3.466432 4.290682 11 C 2.573036 2.510880 3.048319 2.944643 3.634741 12 H 2.607166 2.970958 2.835684 2.791326 3.157110 13 H 2.651192 2.308181 2.921326 3.457778 4.214131 14 C 3.251903 3.029122 4.019210 3.255003 4.047333 15 H 3.809480 3.280390 4.638919 3.949365 4.874122 16 H 3.777574 3.775206 4.583468 3.380475 3.994626 6 7 8 9 10 6 C 0.000000 7 H 1.104293 0.000000 8 C 1.338616 2.119348 0.000000 9 H 2.145921 3.118285 1.098222 0.000000 10 H 2.133520 2.472693 1.097602 1.850765 0.000000 11 C 3.254997 4.047326 3.251894 3.029115 4.019199 12 H 3.380466 3.994616 3.777564 3.775198 4.583456 13 H 3.949358 4.874114 3.809471 3.280382 4.638908 14 C 2.944643 3.634738 2.573032 2.510879 3.048311 15 H 3.457781 4.214131 2.651192 2.308184 2.921320 16 H 2.791329 3.157110 2.607166 2.970961 2.835678 11 12 13 14 15 11 C 0.000000 12 H 1.098250 0.000000 13 H 1.098302 1.849254 0.000000 14 C 1.329964 2.132779 2.133914 0.000000 15 H 2.133914 3.121753 2.516853 1.098302 0.000000 16 H 2.132779 2.513297 3.121753 1.098250 1.849254 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): 4.0968079 3.2248341 2.1434357 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9297825065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000345 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.846919030866E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.004351913 0.001286257 -0.001408154 2 1 -0.000104597 0.000173994 0.000071099 3 1 -0.000757759 0.000052121 -0.000286874 4 6 -0.001316754 0.000075631 -0.000265018 5 1 -0.000172607 -0.000046165 -0.000032969 6 6 -0.001316771 -0.000075762 -0.000265031 7 1 -0.000172614 0.000046149 -0.000032970 8 6 -0.004351846 -0.001286679 -0.001408180 9 1 -0.000104584 -0.000174007 0.000071096 10 1 -0.000757761 -0.000052192 -0.000286877 11 6 0.005870564 -0.000043847 0.001714243 12 1 0.000342184 -0.000004467 0.000066323 13 1 0.000490877 0.000001187 0.000141374 14 6 0.005870532 0.000044417 0.001714241 15 1 0.000490872 -0.000001141 0.000141374 16 1 0.000342178 0.000004503 0.000066322 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870564 RMS 0.001619046 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006458046 at pt 36 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24211 # 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 -0.568779 1.490194 -0.591697 2 1 0 -0.018412 1.084637 -1.451057 3 1 0 -0.547542 2.584082 -0.503743 4 6 0 -1.244307 0.723553 0.272302 5 1 0 -1.817282 1.189954 1.093269 6 6 0 -1.244239 -0.723666 0.272299 7 1 0 -1.817169 -1.190124 1.093265 8 6 0 -0.568640 -1.490241 -0.591704 9 1 0 -0.018312 -1.084629 -1.451062 10 1 0 -0.547300 -2.584127 -0.503753 11 6 0 1.722422 0.664830 0.334829 12 1 0 1.357613 1.256800 1.184883 13 1 0 2.103200 1.258519 -0.507024 14 6 0 1.722484 -0.664678 0.334826 15 1 0 2.103319 -1.258328 -0.507030 16 1 0 1.357732 -1.256686 1.184878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098126 0.000000 3 H 1.097624 1.850869 0.000000 4 C 1.338122 2.145499 2.132908 0.000000 5 H 2.118493 3.117791 2.471088 1.104454 0.000000 6 C 2.470610 2.782547 3.468260 1.447219 2.159702 7 H 3.403187 3.857933 4.290340 2.159702 2.380078 8 C 2.980435 2.769700 4.075327 2.470610 3.403187 9 H 2.769700 2.169266 3.825825 2.782547 3.857932 10 H 4.075327 3.825825 5.168209 3.468260 4.290340 11 C 2.605625 2.529057 3.088603 2.967969 3.657935 12 H 2.630912 2.978467 2.871019 2.808406 3.176920 13 H 2.683341 2.328663 2.963708 3.478411 4.235071 14 C 3.278996 3.046343 4.051008 3.276118 4.067535 15 H 3.834273 3.298851 4.668104 3.967595 4.891437 16 H 3.796448 3.784669 4.607929 3.394812 4.009383 6 7 8 9 10 6 C 0.000000 7 H 1.104454 0.000000 8 C 1.338122 2.118493 0.000000 9 H 2.145499 3.117791 1.098126 0.000000 10 H 2.132908 2.471089 1.097624 1.850869 0.000000 11 C 3.276112 4.067528 3.278987 3.046336 4.050997 12 H 3.394804 4.009374 3.796438 3.784662 4.607918 13 H 3.967588 4.891429 3.834264 3.298842 4.668093 14 C 2.967969 3.657933 2.605621 2.529056 3.088595 15 H 3.478414 4.235071 2.683341 2.328666 2.963703 16 H 2.808409 3.176920 2.630912 2.978469 2.871014 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098260 1.848906 0.000000 14 C 1.329508 2.132559 2.133622 0.000000 15 H 2.133622 3.121620 2.516847 1.098260 0.000000 16 H 2.132559 2.513486 3.121620 1.098228 1.848906 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): 4.0836122 3.1704598 2.1171513 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6230217682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000251 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.838824861523E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.003540658 0.000927757 -0.001052775 2 1 -0.000100248 0.000133922 0.000061215 3 1 -0.000588585 0.000024928 -0.000213548 4 6 -0.001405832 0.000046217 -0.000283010 5 1 -0.000174257 -0.000034760 -0.000040311 6 6 -0.001405847 -0.000046354 -0.000283019 7 1 -0.000174263 0.000034744 -0.000040312 8 6 -0.003540610 -0.000928100 -0.001052793 9 1 -0.000100237 -0.000133933 0.000061214 10 1 -0.000588588 -0.000024983 -0.000213550 11 6 0.005058450 -0.000028286 0.001357079 12 1 0.000308509 -0.000004788 0.000052824 13 1 0.000442626 -0.000000164 0.000118544 14 6 0.005058415 0.000028776 0.001357075 15 1 0.000442621 0.000000206 0.000118544 16 1 0.000308504 0.000004819 0.000052823 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058450 RMS 0.001365648 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006478070 at pt 36 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49149 # 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 -0.581684 1.493186 -0.595258 2 1 0 -0.021870 1.089231 -1.449155 3 1 0 -0.572260 2.587634 -0.512151 4 6 0 -1.250113 0.723746 0.271130 5 1 0 -1.825670 1.188609 1.091352 6 6 0 -1.250045 -0.723860 0.271127 7 1 0 -1.825557 -1.188781 1.091347 8 6 0 -0.581544 -1.493234 -0.595264 9 1 0 -0.021770 -1.089223 -1.449161 10 1 0 -0.572017 -2.587681 -0.512162 11 6 0 1.741433 0.664632 0.339647 12 1 0 1.371081 1.256865 1.187100 13 1 0 2.122712 1.258463 -0.501839 14 6 0 1.741495 -0.664479 0.339644 15 1 0 2.122831 -1.258270 -0.501845 16 1 0 1.371200 -1.256750 1.187094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098048 0.000000 3 H 1.097639 1.850976 0.000000 4 C 1.337708 2.145120 2.132391 0.000000 5 H 2.117763 3.117329 2.469722 1.104594 0.000000 6 C 2.472372 2.784795 3.469713 1.447606 2.159086 7 H 3.403646 3.859634 4.289903 2.159086 2.377390 8 C 2.986420 2.776957 4.081724 2.472372 3.403646 9 H 2.776957 2.178454 3.834097 2.784795 3.859634 10 H 4.081724 3.834097 5.175314 3.469713 4.289903 11 C 2.637692 2.547418 3.126766 2.992914 3.682910 12 H 2.654418 2.986345 2.904303 2.827344 3.198913 13 H 2.716170 2.350592 3.004942 3.501336 4.258269 14 C 3.305559 3.063456 4.081084 3.298724 4.089457 15 H 3.859227 3.317816 4.696232 3.987810 4.910820 16 H 3.814797 3.793953 4.630740 3.410665 4.026030 6 7 8 9 10 6 C 0.000000 7 H 1.104594 0.000000 8 C 1.337708 2.117763 0.000000 9 H 2.145120 3.117329 1.098048 0.000000 10 H 2.132391 2.469722 1.097639 1.850976 0.000000 11 C 3.298718 4.089451 3.305551 3.063450 4.081074 12 H 3.410657 4.026021 3.814788 3.793946 4.630729 13 H 3.987803 4.910813 3.859218 3.317808 4.696221 14 C 2.992913 3.682908 2.637688 2.547417 3.126759 15 H 3.501338 4.258269 2.716170 2.350595 3.004937 16 H 2.827347 3.198913 2.654418 2.986347 2.904297 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098230 1.848639 0.000000 14 C 1.329111 2.132357 2.133337 0.000000 15 H 2.133337 3.121468 2.516733 1.098230 0.000000 16 H 2.132357 2.513614 3.121468 1.098214 1.848639 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): 4.0730998 3.1156532 2.0907404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3176442104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000147 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.831994931054E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.41D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.002871358 0.000647580 -0.000762807 2 1 -0.000091334 0.000099078 0.000055778 3 1 -0.000451255 0.000010372 -0.000155192 4 6 -0.001472653 0.000025441 -0.000294063 5 1 -0.000175542 -0.000025466 -0.000046350 6 6 -0.001472664 -0.000025582 -0.000294070 7 1 -0.000175546 0.000025450 -0.000046350 8 6 -0.002871328 -0.000647858 -0.000762821 9 1 -0.000091327 -0.000099088 0.000055777 10 1 -0.000451258 -0.000010414 -0.000155194 11 6 0.004387059 -0.000017291 0.001063837 12 1 0.000276961 -0.000004759 0.000039822 13 1 0.000398133 -0.000000907 0.000098992 14 6 0.004387027 0.000017714 0.001063831 15 1 0.000398129 0.000000945 0.000098991 16 1 0.000276955 0.000004787 0.000039821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387059 RMS 0.001162064 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006157216 at pt 36 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74085 # 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 -0.593968 1.495580 -0.598197 2 1 0 -0.025460 1.093024 -1.446919 3 1 0 -0.594467 2.590384 -0.519217 4 6 0 -1.257148 0.723900 0.269700 5 1 0 -1.835581 1.187497 1.088772 6 6 0 -1.257080 -0.724014 0.269697 7 1 0 -1.835469 -1.187669 1.088768 8 6 0 -0.593828 -1.495629 -0.598204 9 1 0 -0.025359 -1.093016 -1.446925 10 1 0 -0.594225 -2.590433 -0.519228 11 6 0 1.760834 0.664459 0.344054 12 1 0 1.385217 1.256909 1.189023 13 1 0 2.143307 1.258370 -0.496807 14 6 0 1.760896 -0.664304 0.344051 15 1 0 2.143425 -1.258176 -0.496812 16 1 0 1.385335 -1.256793 1.189017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097990 0.000000 3 H 1.097649 1.851077 0.000000 4 C 1.337364 2.144782 2.131971 0.000000 5 H 2.117164 3.116921 2.468620 1.104711 0.000000 6 C 2.473774 2.786627 3.470833 1.447914 2.158570 7 H 3.403968 3.861011 4.289450 2.158570 2.375165 8 C 2.991209 2.782891 4.086776 2.473774 3.403968 9 H 2.782891 2.186040 3.840828 2.786627 3.861011 10 H 4.086776 3.840828 5.180817 3.470833 4.289450 11 C 2.669024 2.565561 3.162573 3.019483 3.709767 12 H 2.677367 2.994171 2.935198 2.848043 3.223106 13 H 2.749404 2.373521 3.044696 3.526512 4.283764 14 C 3.331413 3.080072 4.109253 3.322834 4.113201 15 H 3.884169 3.336901 4.723131 4.009995 4.932330 16 H 3.832406 3.802650 4.651715 3.427974 4.044614 6 7 8 9 10 6 C 0.000000 7 H 1.104711 0.000000 8 C 1.337364 2.117164 0.000000 9 H 2.144782 3.116921 1.097990 0.000000 10 H 2.131971 2.468621 1.097649 1.851077 0.000000 11 C 3.322829 4.113195 3.331406 3.080067 4.109244 12 H 3.427966 4.044606 3.832397 3.802643 4.651705 13 H 4.009989 4.932324 3.884161 3.336893 4.723121 14 C 3.019482 3.709765 2.669021 2.565560 3.162566 15 H 3.526514 4.283764 2.749404 2.373524 3.044691 16 H 2.848045 3.223106 2.677366 2.994173 2.935193 11 12 13 14 15 11 C 0.000000 12 H 1.098206 0.000000 13 H 1.098210 1.848438 0.000000 14 C 1.328763 2.132175 2.133063 0.000000 15 H 2.133063 3.121309 2.516546 1.098210 0.000000 16 H 2.132175 2.513703 3.121309 1.098206 1.848438 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): 4.0653495 3.0607553 2.0643043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0154189626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000041 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.826168395143E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.002330488 0.000438782 -0.000530016 2 1 -0.000078794 0.000071117 0.000055053 3 1 -0.000345034 0.000003580 -0.000110853 4 6 -0.001512197 0.000011457 -0.000299533 5 1 -0.000176949 -0.000018343 -0.000052188 6 6 -0.001512208 -0.000011601 -0.000299538 7 1 -0.000176953 0.000018326 -0.000052189 8 6 -0.002330470 -0.000439007 -0.000530026 9 1 -0.000078788 -0.000071126 0.000055052 10 1 -0.000345037 -0.000003612 -0.000110854 11 6 0.003836602 -0.000009552 0.000826826 12 1 0.000248230 -0.000004562 0.000027886 13 1 0.000358645 -0.000001354 0.000082838 14 6 0.003836572 0.000009920 0.000826821 15 1 0.000358641 0.000001387 0.000082837 16 1 0.000248225 0.000004588 0.000027885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836602 RMS 0.001001298 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005654060 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99019 # 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 -0.605532 1.497418 -0.600453 2 1 0 -0.028857 1.095994 -1.444135 3 1 0 -0.614178 2.592442 -0.524971 4 6 0 -1.265391 0.724022 0.268011 5 1 0 -1.847136 1.186614 1.085432 6 6 0 -1.265323 -0.724138 0.268008 7 1 0 -1.847025 -1.186788 1.085427 8 6 0 -0.605392 -1.497468 -0.600460 9 1 0 -0.028756 -1.095986 -1.444140 10 1 0 -0.613936 -2.592494 -0.524982 11 6 0 1.780519 0.664308 0.347996 12 1 0 1.399828 1.256943 1.190557 13 1 0 2.164822 1.258254 -0.491989 14 6 0 1.780581 -0.664151 0.347993 15 1 0 2.164939 -1.258057 -0.491995 16 1 0 1.399946 -1.256825 1.190552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097950 0.000000 3 H 1.097657 1.851168 0.000000 4 C 1.337080 2.144486 2.131641 0.000000 5 H 2.116693 3.116578 2.467779 1.104806 0.000000 6 C 2.474845 2.788039 3.471672 1.448160 2.158162 7 H 3.404182 3.862060 4.289041 2.158162 2.373402 8 C 2.994885 2.787512 4.090616 2.474845 3.404182 9 H 2.787512 2.191980 3.846050 2.788039 3.862060 10 H 4.090616 3.846050 5.184936 3.471672 4.289041 11 C 2.699419 2.583007 3.195989 3.047545 3.738515 12 H 2.699447 3.001441 2.963582 2.870277 3.249427 13 H 2.782772 2.396901 3.082854 3.553781 4.311519 14 C 3.356406 3.095787 4.135497 3.348338 4.138777 15 H 3.908953 3.355722 4.748782 4.034032 4.955950 16 H 3.849090 3.810355 4.670821 3.446572 4.065094 6 7 8 9 10 6 C 0.000000 7 H 1.104806 0.000000 8 C 1.337080 2.116693 0.000000 9 H 2.144486 3.116578 1.097950 0.000000 10 H 2.131641 2.467779 1.097657 1.851168 0.000000 11 C 3.348333 4.138771 3.356399 3.095782 4.135488 12 H 3.446565 4.065086 3.849081 3.810349 4.670811 13 H 4.034026 4.955944 3.908945 3.355715 4.748772 14 C 3.047544 3.738513 2.699416 2.583007 3.195982 15 H 3.553783 4.311519 2.782772 2.396904 3.082848 16 H 2.870279 3.249427 2.699447 3.001443 2.963577 11 12 13 14 15 11 C 0.000000 12 H 1.098203 0.000000 13 H 1.098196 1.848291 0.000000 14 C 1.328459 2.132015 2.132804 0.000000 15 H 2.132804 3.121154 2.516311 1.098196 0.000000 16 H 2.132015 2.513767 3.121154 1.098203 1.848291 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): 4.0602826 3.0062163 2.0379717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7182145238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000059 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.821123478203E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.001902038 0.000290902 -0.000345359 2 1 -0.000064478 0.000050509 0.000058351 3 1 -0.000265958 0.000000726 -0.000078163 4 6 -0.001524863 0.000003117 -0.000302054 5 1 -0.000178033 -0.000013335 -0.000058193 6 6 -0.001524871 -0.000003261 -0.000302057 7 1 -0.000178035 0.000013318 -0.000058193 8 6 -0.001902029 -0.000291087 -0.000345366 9 1 -0.000064474 -0.000050516 0.000058351 10 1 -0.000265961 -0.000000751 -0.000078164 11 6 0.003388232 -0.000004095 0.000638222 12 1 0.000222475 -0.000004350 0.000017216 13 1 0.000324680 -0.000001690 0.000069989 14 6 0.003388206 0.000004420 0.000638217 15 1 0.000324675 0.000001720 0.000069988 16 1 0.000222471 0.000004373 0.000017214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388232 RMS 0.000875782 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184477 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23953 # 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 -0.616324 1.498785 -0.601997 2 1 0 -0.031751 1.098228 -1.440608 3 1 0 -0.631601 2.593946 -0.529501 4 6 0 -1.274742 0.724120 0.266069 5 1 0 -1.860369 1.185936 1.081255 6 6 0 -1.274674 -0.724237 0.266066 7 1 0 -1.860258 -1.186111 1.081251 8 6 0 -0.616184 -1.498836 -0.602004 9 1 0 -0.031649 -1.098221 -1.440613 10 1 0 -0.631358 -2.593999 -0.529512 11 6 0 1.800360 0.664177 0.351443 12 1 0 1.414692 1.256969 1.191626 13 1 0 2.187093 1.258124 -0.487416 14 6 0 1.800422 -0.664018 0.351440 15 1 0 2.187210 -1.257925 -0.487421 16 1 0 1.414809 -1.256850 1.191621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.097664 1.851245 0.000000 4 C 1.336847 2.144232 2.131387 0.000000 5 H 2.116333 3.116301 2.467164 1.104881 0.000000 6 C 2.475638 2.789081 3.472291 1.448357 2.157854 7 H 3.404315 3.862824 4.288700 2.157854 2.372047 8 C 2.997621 2.790978 4.093454 2.475638 3.404315 9 H 2.790978 2.196449 3.849956 2.789081 3.862824 10 H 4.093454 3.849956 5.187945 3.472291 4.288700 11 C 2.728732 2.599322 3.227151 3.076870 3.769058 12 H 2.720402 3.007665 2.989498 2.893724 3.277690 13 H 2.816060 2.420208 3.119491 3.582904 4.341416 14 C 3.380446 3.110273 4.159942 3.375033 4.166096 15 H 3.933495 3.373990 4.773299 4.059725 4.981577 16 H 3.864724 3.816747 4.688143 3.466204 4.087320 6 7 8 9 10 6 C 0.000000 7 H 1.104881 0.000000 8 C 1.336847 2.116333 0.000000 9 H 2.144232 3.116301 1.097925 0.000000 10 H 2.131387 2.467164 1.097664 1.851245 0.000000 11 C 3.375028 4.166090 3.380439 3.110268 4.159933 12 H 3.466198 4.087312 3.864716 3.816740 4.688133 13 H 4.059719 4.981571 3.933487 3.373983 4.773290 14 C 3.076870 3.769056 2.728729 2.599321 3.227144 15 H 3.582905 4.341415 2.816059 2.420211 3.119486 16 H 2.893726 3.277690 2.720401 3.007667 2.989493 11 12 13 14 15 11 C 0.000000 12 H 1.098204 0.000000 13 H 1.098189 1.848185 0.000000 14 C 1.328194 2.131875 2.132562 0.000000 15 H 2.132562 3.121006 2.516050 1.098189 0.000000 16 H 2.131875 2.513819 3.121006 1.098204 1.848185 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): 4.0576696 2.9524940 2.0118678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4275870223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000145 0.000000 0.000012 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.816681616063E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.001567798 0.000190923 -0.000199765 2 1 -0.000050336 0.000036544 0.000064368 3 1 -0.000208472 -0.000000445 -0.000054296 4 6 -0.001515026 -0.000000636 -0.000303902 5 1 -0.000178119 -0.000010195 -0.000064348 6 6 -0.001515033 0.000000494 -0.000303904 7 1 -0.000178121 0.000010178 -0.000064348 8 6 -0.001567796 -0.000191075 -0.000199771 9 1 -0.000050333 -0.000036550 0.000064367 10 1 -0.000208474 0.000000425 -0.000054296 11 6 0.003024014 -0.000000180 0.000490001 12 1 0.000199587 -0.000004234 0.000007768 13 1 0.000296169 -0.000002025 0.000060182 14 6 0.003023990 0.000000469 0.000489996 15 1 0.000296165 0.000002052 0.000060181 16 1 0.000199583 0.000004255 0.000007767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024014 RMS 0.000778042 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919451 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48889 # 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 -0.626342 1.499791 -0.602834 2 1 0 -0.033908 1.099881 -1.436204 3 1 0 -0.647047 2.595037 -0.532920 4 6 0 -1.285052 0.724199 0.263886 5 1 0 -1.875218 1.185420 1.076212 6 6 0 -1.284984 -0.724316 0.263883 7 1 0 -1.875106 -1.185596 1.076208 8 6 0 -0.626203 -1.499843 -0.602841 9 1 0 -0.033807 -1.099874 -1.436210 10 1 0 -0.646805 -2.595091 -0.532931 11 6 0 1.820241 0.664062 0.354393 12 1 0 1.429583 1.256993 1.192175 13 1 0 2.209989 1.257989 -0.483080 14 6 0 1.820303 -0.663901 0.354390 15 1 0 2.210106 -1.257788 -0.483086 16 1 0 1.429700 -1.256872 1.192170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097912 0.000000 3 H 1.097670 1.851312 0.000000 4 C 1.336655 2.144016 2.131193 0.000000 5 H 2.116061 3.116083 2.466724 1.104941 0.000000 6 C 2.476219 2.789836 3.472746 1.448516 2.157625 7 H 3.404394 3.863370 4.288427 2.157626 2.371016 8 C 2.999634 2.793541 4.095530 2.476219 3.404394 9 H 2.793541 2.199755 3.852838 2.789836 3.863370 10 H 4.095530 3.852838 5.190128 3.472746 4.288427 11 C 2.756900 2.614201 3.256302 3.107194 3.801218 12 H 2.740043 3.012452 3.013089 2.918018 3.307609 13 H 2.849137 2.443055 3.154811 3.613613 4.373279 14 C 3.403515 3.123340 4.182800 3.402682 4.194984 15 H 3.957780 3.391554 4.796881 4.086853 5.009047 16 H 3.879245 3.821620 4.703830 3.486579 4.111049 6 7 8 9 10 6 C 0.000000 7 H 1.104941 0.000000 8 C 1.336655 2.116061 0.000000 9 H 2.144016 3.116083 1.097912 0.000000 10 H 2.131193 2.466724 1.097670 1.851312 0.000000 11 C 3.402677 4.194978 3.403508 3.123335 4.182791 12 H 3.486572 4.111041 3.879237 3.821614 4.703820 13 H 4.086848 5.009041 3.957772 3.391547 4.796872 14 C 3.107193 3.801215 2.756897 2.614201 3.256295 15 H 3.613614 4.373279 2.849136 2.443057 3.154806 16 H 2.918020 3.307608 2.740043 3.012454 3.013084 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098187 1.848111 0.000000 14 C 1.327963 2.131755 2.132340 0.000000 15 H 2.132340 3.120871 2.515778 1.098187 0.000000 16 H 2.131755 2.513864 3.120871 1.098207 1.848111 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): 4.0571886 2.8999675 1.9860927 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1445545882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000216 0.000000 0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.812705571132E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.25D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.001309047 0.000125512 -0.000085065 2 1 -0.000037766 0.000027793 0.000071742 3 1 -0.000166990 -0.000000955 -0.000036747 4 6 -0.001488746 -0.000000946 -0.000306164 5 1 -0.000176787 -0.000008533 -0.000070489 6 6 -0.001488751 0.000000807 -0.000306165 7 1 -0.000176788 0.000008517 -0.000070489 8 6 -0.001309048 -0.000125640 -0.000085070 9 1 -0.000037765 -0.000027797 0.000071742 10 1 -0.000166991 0.000000939 -0.000036748 11 6 0.002727412 0.000002758 0.000374316 12 1 0.000179324 -0.000004282 -0.000000642 13 1 0.000272616 -0.000002422 0.000053055 14 6 0.002727392 -0.000002498 0.000374313 15 1 0.000272613 0.000002446 0.000053054 16 1 0.000179321 0.000004300 -0.000000643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727412 RMS 0.000701420 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005073214 at pt 17 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73826 # 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 -0.635626 1.500541 -0.602993 2 1 0 -0.035204 1.101121 -1.430859 3 1 0 -0.660847 2.595840 -0.535342 4 6 0 -1.296160 0.724263 0.261475 5 1 0 -1.891546 1.185021 1.070312 6 6 0 -1.296093 -0.724381 0.261472 7 1 0 -1.891435 -1.185199 1.070308 8 6 0 -0.635487 -1.500594 -0.603000 9 1 0 -0.035103 -1.101114 -1.430865 10 1 0 -0.660605 -2.595895 -0.535354 11 6 0 1.840070 0.663962 0.356868 12 1 0 1.444295 1.257013 1.192167 13 1 0 2.233418 1.257855 -0.478946 14 6 0 1.840131 -0.663799 0.356865 15 1 0 2.233534 -1.257652 -0.478952 16 1 0 1.444412 -1.256891 1.192161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097910 0.000000 3 H 1.097676 1.851369 0.000000 4 C 1.336494 2.143835 2.131042 0.000000 5 H 2.115854 3.115912 2.466405 1.104989 0.000000 6 C 2.476650 2.790391 3.473085 1.448645 2.157454 7 H 3.404437 3.863766 4.288206 2.157454 2.370220 8 C 3.001134 2.795462 4.097071 2.476650 3.404437 9 H 2.795462 2.202234 3.854995 2.790391 3.863766 10 H 4.097071 3.854995 5.191735 3.473085 4.288206 11 C 2.783931 2.627495 3.283714 3.138260 3.834771 12 H 2.758257 3.015541 3.034529 2.942806 3.338843 13 H 2.881961 2.465228 3.189068 3.645664 4.406908 14 C 3.425649 3.134929 4.204304 3.431055 4.225229 15 H 3.981846 3.408388 4.819753 4.115211 5.038171 16 H 3.892630 3.824882 4.718042 3.507405 4.135989 6 7 8 9 10 6 C 0.000000 7 H 1.104989 0.000000 8 C 1.336494 2.115854 0.000000 9 H 2.143835 3.115912 1.097910 0.000000 10 H 2.131042 2.466405 1.097676 1.851369 0.000000 11 C 3.431051 4.225224 3.425642 3.134925 4.204295 12 H 3.507398 4.135982 3.892623 3.824877 4.718033 13 H 4.115206 5.038165 3.981839 3.408382 4.819745 14 C 3.138259 3.834768 2.783927 2.627494 3.283707 15 H 3.645665 4.406907 2.881960 2.465230 3.189063 16 H 2.942807 3.338841 2.758256 3.015543 3.034524 11 12 13 14 15 11 C 0.000000 12 H 1.098214 0.000000 13 H 1.098188 1.848063 0.000000 14 C 1.327760 2.131651 2.132137 0.000000 15 H 2.132137 3.120750 2.515507 1.098188 0.000000 16 H 2.131651 2.513905 3.120750 1.098214 1.848063 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): 4.0585002 2.8488978 1.9607175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8696148787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000272 0.000000 0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.809093292277E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.001108556 0.000083143 0.000005533 2 1 -0.000027433 0.000022672 0.000079438 3 1 -0.000136835 -0.000001197 -0.000023654 4 6 -0.001451804 0.000001089 -0.000308887 5 1 -0.000173980 -0.000007918 -0.000076422 6 6 -0.001451808 -0.000001224 -0.000308887 7 1 -0.000173982 0.000007903 -0.000076422 8 6 -0.001108560 -0.000083251 0.000005530 9 1 -0.000027431 -0.000022675 0.000079438 10 1 -0.000136837 0.000001184 -0.000023655 11 6 0.002483947 0.000005135 0.000284043 12 1 0.000161383 -0.000004526 -0.000008271 13 1 0.000253295 -0.000002930 0.000048224 14 6 0.002483930 -0.000004898 0.000284041 15 1 0.000253292 0.000002953 0.000048223 16 1 0.000161380 0.000004543 -0.000008272 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483947 RMS 0.000640486 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005723896 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98765 # 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 -0.644236 1.501120 -0.602521 2 1 0 -0.035602 1.102090 -1.424565 3 1 0 -0.673295 2.596451 -0.536880 4 6 0 -1.307915 0.724315 0.258850 5 1 0 -1.909180 1.184702 1.063596 6 6 0 -1.307848 -0.724435 0.258847 7 1 0 -1.909069 -1.184881 1.063591 8 6 0 -0.644097 -1.501174 -0.602528 9 1 0 -0.035501 -1.102083 -1.424571 10 1 0 -0.673053 -2.596508 -0.536891 11 6 0 1.859780 0.663874 0.358900 12 1 0 1.458650 1.257032 1.191576 13 1 0 2.257332 1.257725 -0.474958 14 6 0 1.859842 -0.663709 0.358897 15 1 0 2.257449 -1.257520 -0.474964 16 1 0 1.458767 -1.256908 1.191571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097915 0.000000 3 H 1.097681 1.851419 0.000000 4 C 1.336359 2.143684 2.130920 0.000000 5 H 2.115691 3.115777 2.466165 1.105030 0.000000 6 C 2.476980 2.790820 3.473344 1.448750 2.157319 7 H 3.404458 3.864070 4.288020 2.157319 2.369583 8 C 3.002293 2.796961 4.098254 2.476980 3.404458 9 H 2.796961 2.204173 3.856674 2.790820 3.864070 10 H 4.098254 3.856674 5.192959 3.473344 4.288020 11 C 2.809877 2.639177 3.309645 3.169851 3.869486 12 H 2.774977 3.016786 3.053980 2.967768 3.371037 13 H 2.914552 2.486669 3.222514 3.678857 4.442106 14 C 3.446914 3.145074 4.224671 3.459957 4.256613 15 H 4.005763 3.424556 4.842126 4.144632 5.068768 16 H 3.904882 3.826510 4.730920 3.528419 4.161839 6 7 8 9 10 6 C 0.000000 7 H 1.105030 0.000000 8 C 1.336359 2.115691 0.000000 9 H 2.143684 3.115777 1.097915 0.000000 10 H 2.130920 2.466165 1.097681 1.851419 0.000000 11 C 3.459953 4.256608 3.446908 3.145070 4.224662 12 H 3.528414 4.161832 3.904875 3.826505 4.730912 13 H 4.144627 5.068763 4.005756 3.424550 4.842117 14 C 3.169851 3.869483 2.809874 2.639177 3.309638 15 H 3.678858 4.442105 2.914550 2.486671 3.222509 16 H 2.967769 3.371036 2.774975 3.016787 3.053975 11 12 13 14 15 11 C 0.000000 12 H 1.098222 0.000000 13 H 1.098192 1.848035 0.000000 14 C 1.327583 2.131562 2.131953 0.000000 15 H 2.131953 3.120642 2.515245 1.098192 0.000000 16 H 2.131562 2.513940 3.120642 1.098222 1.848034 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): 4.0613038 2.7994319 1.9357889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6028995836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000316 0.000000 0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.805770268785E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000951896 0.000055122 0.000077454 2 1 -0.000019416 0.000019855 0.000086829 3 1 -0.000114507 -0.000001332 -0.000013739 4 6 -0.001408705 0.000004554 -0.000311652 5 1 -0.000169901 -0.000007970 -0.000081984 6 6 -0.001408708 -0.000004685 -0.000311652 7 1 -0.000169902 0.000007955 -0.000081984 8 6 -0.000951900 -0.000055215 0.000077451 9 1 -0.000019415 -0.000019857 0.000086829 10 1 -0.000114509 0.000001321 -0.000013739 11 6 0.002281586 0.000007259 0.000213145 12 1 0.000145428 -0.000004990 -0.000015401 13 1 0.000237427 -0.000003589 0.000045351 14 6 0.002281571 -0.000007042 0.000213142 15 1 0.000237424 0.000003610 0.000045350 16 1 0.000145425 0.000005005 -0.000015402 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281586 RMS 0.000591078 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006730594 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23706 # 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 -0.652238 1.501589 -0.601470 2 1 0 -0.035128 1.102890 -1.417346 3 1 0 -0.684631 2.596938 -0.537635 4 6 0 -1.320186 0.724358 0.256028 5 1 0 -1.927938 1.184435 1.056115 6 6 0 -1.320119 -0.724479 0.256025 7 1 0 -1.927827 -1.184615 1.056110 8 6 0 -0.652099 -1.501643 -0.601477 9 1 0 -0.035027 -1.102883 -1.417352 10 1 0 -0.684389 -2.596995 -0.537646 11 6 0 1.879330 0.663797 0.360527 12 1 0 1.472496 1.257048 1.190380 13 1 0 2.281720 1.257602 -0.471048 14 6 0 1.879391 -0.663630 0.360524 15 1 0 2.281836 -1.257395 -0.471054 16 1 0 1.472612 -1.256923 1.190375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097926 0.000000 3 H 1.097686 1.851466 0.000000 4 C 1.336243 2.143559 2.130818 0.000000 5 H 2.115557 3.115668 2.465972 1.105066 0.000000 6 C 2.477244 2.791174 3.473550 1.448837 2.157206 7 H 3.404466 3.864321 4.287855 2.157206 2.369050 8 C 3.003232 2.798194 4.099207 2.477244 3.404466 9 H 2.798194 2.205773 3.858052 2.791174 3.864321 10 H 4.099207 3.858052 5.193933 3.473550 4.287855 11 C 2.834814 2.649300 3.334311 3.201795 3.905150 12 H 2.790165 3.016113 3.071570 2.992632 3.403859 13 H 2.946973 2.507429 3.255379 3.713047 4.478705 14 C 3.467384 3.153855 4.244079 3.489230 4.288933 15 H 4.029614 3.440165 4.864179 4.174992 5.100684 16 H 3.916003 3.826513 4.742569 3.549395 4.188317 6 7 8 9 10 6 C 0.000000 7 H 1.105066 0.000000 8 C 1.336243 2.115557 0.000000 9 H 2.143559 3.115668 1.097926 0.000000 10 H 2.130818 2.465972 1.097686 1.851466 0.000000 11 C 3.489226 4.288928 3.467378 3.153851 4.244071 12 H 3.549389 4.188310 3.915997 3.826509 4.742560 13 H 4.174988 5.100678 4.029608 3.440160 4.864171 14 C 3.201794 3.905147 2.834811 2.649299 3.334304 15 H 3.713047 4.478704 2.946971 2.507431 3.255373 16 H 2.992633 3.403857 2.790164 3.016114 3.071564 11 12 13 14 15 11 C 0.000000 12 H 1.098233 0.000000 13 H 1.098199 1.848022 0.000000 14 C 1.327427 2.131485 2.131787 0.000000 15 H 2.131787 3.120547 2.514997 1.098199 0.000000 16 H 2.131485 2.513970 3.120547 1.098233 1.848022 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): 4.0653636 2.7516288 1.9113372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3443415327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000349 0.000000 0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.802682398802E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000827755 0.000035610 0.000134990 2 1 -0.000013480 0.000018384 0.000093621 3 1 -0.000097558 -0.000001440 -0.000006131 4 6 -0.001362519 0.000008791 -0.000314038 5 1 -0.000164841 -0.000008402 -0.000087080 6 6 -0.001362521 -0.000008917 -0.000314037 7 1 -0.000164842 0.000008387 -0.000087079 8 6 -0.000827760 -0.000035691 0.000134987 9 1 -0.000013478 -0.000018386 0.000093621 10 1 -0.000097559 0.000001431 -0.000006131 11 6 0.002110741 0.000009371 0.000156785 12 1 0.000131135 -0.000005696 -0.000022324 13 1 0.000224289 -0.000004442 0.000044180 14 6 0.002110728 -0.000009171 0.000156783 15 1 0.000224287 0.000004463 0.000044179 16 1 0.000131133 0.000005710 -0.000022325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110741 RMS 0.000550128 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008059564 at pt 17 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48648 # 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 -0.659696 1.501986 -0.599889 2 1 0 -0.033837 1.103585 -1.409242 3 1 0 -0.695041 2.597343 -0.537701 4 6 0 -1.332867 0.724394 0.253027 5 1 0 -1.947650 1.184202 1.047924 6 6 0 -1.332800 -0.724516 0.253024 7 1 0 -1.947538 -1.184384 1.047920 8 6 0 -0.659557 -1.502041 -0.599896 9 1 0 -0.033736 -1.103578 -1.409248 10 1 0 -0.694799 -2.597401 -0.537712 11 6 0 1.898692 0.663729 0.361786 12 1 0 1.485700 1.257060 1.188552 13 1 0 2.306598 1.257488 -0.467141 14 6 0 1.898753 -0.663560 0.361783 15 1 0 2.306714 -1.257279 -0.467147 16 1 0 1.485816 -1.256934 1.188546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097941 0.000000 3 H 1.097690 1.851509 0.000000 4 C 1.336142 2.143456 2.130730 0.000000 5 H 2.115443 3.115580 2.465806 1.105098 0.000000 6 C 2.477466 2.791484 3.473719 1.448910 2.157107 7 H 3.404467 3.864543 4.287703 2.157107 2.368587 8 C 3.004027 2.799259 4.100009 2.477466 3.404467 9 H 2.799259 2.207163 3.859240 2.791484 3.864543 10 H 4.100009 3.859240 5.194744 3.473719 4.287703 11 C 2.858819 2.657947 3.357885 3.233958 3.941576 12 H 2.803789 3.013483 3.087383 3.017161 3.437001 13 H 2.979312 2.527623 3.287860 3.748138 4.516571 14 C 3.487129 3.161366 4.262667 3.518752 4.322017 15 H 4.053486 3.455343 4.886063 4.206213 5.133798 16 H 3.925985 3.824905 4.753053 3.570131 4.215164 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.336142 2.115443 0.000000 9 H 2.143456 3.115580 1.097941 0.000000 10 H 2.130730 2.465806 1.097690 1.851509 0.000000 11 C 3.518749 4.322013 3.487123 3.161362 4.262659 12 H 3.570125 4.215158 3.925979 3.824900 4.753045 13 H 4.206209 5.133793 4.053480 3.455338 4.886055 14 C 3.233957 3.941574 2.858816 2.657947 3.357878 15 H 3.748138 4.516570 2.979310 2.527624 3.287854 16 H 3.017162 3.436999 2.803788 3.013484 3.087378 11 12 13 14 15 11 C 0.000000 12 H 1.098247 0.000000 13 H 1.098207 1.848024 0.000000 14 C 1.327289 2.131418 2.131638 0.000000 15 H 2.131638 3.120465 2.514767 1.098207 0.000000 16 H 2.131418 2.513994 3.120465 1.098247 1.848024 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): 4.0705091 2.7054914 1.8873813 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0937988177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000375 0.000000 0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.799790221101E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000727656 0.000021013 0.000181528 2 1 -0.000009271 0.000017656 0.000099731 3 1 -0.000084331 -0.000001565 -0.000000220 4 6 -0.001315142 0.000013374 -0.000315804 5 1 -0.000159078 -0.000009035 -0.000091681 6 6 -0.001315143 -0.000013496 -0.000315803 7 1 -0.000159079 0.000009020 -0.000091681 8 6 -0.000727661 -0.000021084 0.000181526 9 1 -0.000009270 -0.000017658 0.000099731 10 1 -0.000084332 0.000001557 -0.000000220 11 6 0.001964002 0.000011673 0.000111232 12 1 0.000118220 -0.000006682 -0.000029336 13 1 0.000213268 -0.000005543 0.000044551 14 6 0.001963991 -0.000011488 0.000111230 15 1 0.000213265 0.000005562 0.000044550 16 1 0.000118218 0.000006694 -0.000029337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964002 RMS 0.000515421 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009677518 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73590 # 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 -0.666666 1.502334 -0.597824 2 1 0 -0.031797 1.104210 -1.400291 3 1 0 -0.704666 2.597691 -0.537156 4 6 0 -1.345873 0.724424 0.249862 5 1 0 -1.968167 1.183994 1.039072 6 6 0 -1.345805 -0.724547 0.249859 7 1 0 -1.968056 -1.184178 1.039068 8 6 0 -0.666526 -1.502390 -0.597831 9 1 0 -0.031695 -1.104203 -1.400297 10 1 0 -0.704424 -2.597751 -0.537167 11 6 0 1.917849 0.663669 0.362707 12 1 0 1.498137 1.257069 1.186053 13 1 0 2.332005 1.257384 -0.463160 14 6 0 1.917910 -0.663499 0.362704 15 1 0 2.332121 -1.257172 -0.463166 16 1 0 1.498253 -1.256942 1.186048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097960 0.000000 3 H 1.097694 1.851551 0.000000 4 C 1.336053 2.143372 2.130651 0.000000 5 H 2.115342 3.115508 2.465658 1.105127 0.000000 6 C 2.477659 2.791768 3.473862 1.448970 2.157016 7 H 3.404464 3.864750 4.287560 2.157016 2.368172 8 C 3.004723 2.800212 4.100707 2.477659 3.404464 9 H 2.800212 2.208414 3.860301 2.791768 3.864750 10 H 4.100707 3.860301 5.195442 3.473862 4.287560 11 C 2.881961 2.665213 3.380500 3.266238 3.978609 12 H 2.815803 3.008861 3.101461 3.041145 3.470189 13 H 3.011671 2.547398 3.320131 3.784077 4.555608 14 C 3.506206 3.167697 4.280539 3.548429 4.355721 15 H 4.077466 3.470221 4.907904 4.238251 5.168025 16 H 3.934803 3.821680 4.762402 3.590447 4.242150 6 7 8 9 10 6 C 0.000000 7 H 1.105127 0.000000 8 C 1.336053 2.115342 0.000000 9 H 2.143372 3.115508 1.097960 0.000000 10 H 2.130651 2.465658 1.097694 1.851551 0.000000 11 C 3.548425 4.355716 3.506200 3.167694 4.280531 12 H 3.590442 4.242144 3.934797 3.821676 4.762395 13 H 4.238247 5.168021 4.077460 3.470217 4.907896 14 C 3.266237 3.978606 2.881957 2.665212 3.380493 15 H 3.784077 4.555607 3.011669 2.547399 3.320125 16 H 3.041145 3.470187 2.815801 3.008862 3.101455 11 12 13 14 15 11 C 0.000000 12 H 1.098263 0.000000 13 H 1.098216 1.848037 0.000000 14 C 1.327168 2.131360 2.131506 0.000000 15 H 2.131506 3.120395 2.514556 1.098216 0.000000 16 H 2.131360 2.514011 3.120395 1.098263 1.848037 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): 4.0766253 2.6609916 1.8639334 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8511310431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000395 0.000000 0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.797064581127E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000645386 0.000009270 0.000219739 2 1 -0.000006446 0.000017327 0.000105194 3 1 -0.000073722 -0.000001722 0.000004439 4 6 -0.001267669 0.000018059 -0.000316898 5 1 -0.000152831 -0.000009759 -0.000095815 6 6 -0.001267669 -0.000018176 -0.000316897 7 1 -0.000152832 0.000009745 -0.000095814 8 6 -0.000645392 -0.000009334 0.000219737 9 1 -0.000006445 -0.000017329 0.000105193 10 1 -0.000073723 0.000001715 0.000004439 11 6 0.001835755 0.000014358 0.000073672 12 1 0.000106459 -0.000008002 -0.000036739 13 1 0.000203850 -0.000006958 0.000046409 14 6 0.001835745 -0.000014185 0.000073671 15 1 0.000203848 0.000006976 0.000046408 16 1 0.000106457 0.000008013 -0.000036740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835755 RMS 0.000485380 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011578582 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98534 # 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 -0.673193 1.502645 -0.595309 2 1 0 -0.029071 1.104785 -1.390531 3 1 0 -0.713611 2.597998 -0.536065 4 6 0 -1.359135 0.724449 0.246547 5 1 0 -1.989363 1.183804 1.029600 6 6 0 -1.359067 -0.724573 0.246544 7 1 0 -1.989252 -1.183990 1.029596 8 6 0 -0.673054 -1.502701 -0.595316 9 1 0 -0.028970 -1.104778 -1.390537 10 1 0 -0.713369 -2.598058 -0.536076 11 6 0 1.936788 0.663616 0.363315 12 1 0 1.509684 1.257075 1.182834 13 1 0 2.358000 1.257290 -0.459021 14 6 0 1.936849 -0.663444 0.363312 15 1 0 2.358115 -1.257076 -0.459027 16 1 0 1.509800 -1.256946 1.182829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097982 0.000000 3 H 1.097698 1.851592 0.000000 4 C 1.335975 2.143304 2.130580 0.000000 5 H 2.115253 3.115449 2.465521 1.105155 0.000000 6 C 2.477830 2.792034 3.473984 1.449021 2.156931 7 H 3.404458 3.864947 4.287422 2.156931 2.367795 8 C 3.005346 2.801083 4.101328 2.477830 3.404458 9 H 2.801083 2.209563 3.861270 2.792034 3.864947 10 H 4.101328 3.861270 5.196056 3.473984 4.287422 11 C 2.904295 2.671181 3.402254 3.298552 4.016117 12 H 2.826137 3.002194 3.113797 3.064384 3.503167 13 H 3.044159 2.566919 3.352346 3.820843 4.595754 14 C 3.524658 3.172923 4.297769 3.578183 4.389921 15 H 4.101641 3.484931 4.929810 4.271092 5.203314 16 H 3.942407 3.816815 4.770612 3.610171 4.269061 6 7 8 9 10 6 C 0.000000 7 H 1.105155 0.000000 8 C 1.335975 2.115253 0.000000 9 H 2.143304 3.115449 1.097982 0.000000 10 H 2.130580 2.465521 1.097698 1.851592 0.000000 11 C 3.578179 4.389917 3.524653 3.172919 4.297762 12 H 3.610166 4.269055 3.942401 3.816811 4.770604 13 H 4.271088 5.203309 4.101635 3.484926 4.929803 14 C 3.298551 4.016114 2.904292 2.671180 3.402247 15 H 3.820843 4.595752 3.044157 2.566920 3.352340 16 H 3.064384 3.503165 2.826136 3.002195 3.113791 11 12 13 14 15 11 C 0.000000 12 H 1.098282 0.000000 13 H 1.098228 1.848061 0.000000 14 C 1.327061 2.131310 2.131389 0.000000 15 H 2.131389 3.120336 2.514366 1.098228 0.000000 16 H 2.131310 2.514020 3.120336 1.098282 1.848061 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): 4.0836388 2.6180896 1.8410020 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6162434923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000410 0.000000 0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.794483488183E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000576463 -0.000000752 0.000251702 2 1 -0.000004706 0.000017213 0.000110095 3 1 -0.000064992 -0.000001911 0.000008179 4 6 -0.001220688 0.000022722 -0.000317384 5 1 -0.000146261 -0.000010520 -0.000099540 6 6 -0.001220688 -0.000022834 -0.000317382 7 1 -0.000146262 0.000010507 -0.000099539 8 6 -0.000576469 0.000000695 0.000251700 9 1 -0.000004705 -0.000017214 0.000110094 10 1 -0.000064993 0.000001905 0.000008178 11 6 0.001721810 0.000017632 0.000042011 12 1 0.000095701 -0.000009740 -0.000044857 13 1 0.000195609 -0.000008774 0.000049796 14 6 0.001721802 -0.000017469 0.000042009 15 1 0.000195607 0.000008792 0.000049796 16 1 0.000095699 0.000009750 -0.000044858 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721810 RMS 0.000458890 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013797622 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23478 # 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 -0.679313 1.502927 -0.592373 2 1 0 -0.025717 1.105318 -1.379988 3 1 0 -0.721953 2.598271 -0.534479 4 6 0 -1.372597 0.724470 0.243093 5 1 0 -2.011131 1.183630 1.019540 6 6 0 -1.372529 -0.724595 0.243090 7 1 0 -2.011020 -1.183818 1.019536 8 6 0 -0.679174 -1.502984 -0.592380 9 1 0 -0.025616 -1.105311 -1.379994 10 1 0 -0.721711 -2.598333 -0.534490 11 6 0 1.955495 0.663570 0.363627 12 1 0 1.520210 1.257076 1.178826 13 1 0 2.384654 1.257206 -0.454634 14 6 0 1.955556 -0.663396 0.363623 15 1 0 2.384770 -1.256989 -0.454640 16 1 0 1.520325 -1.256946 1.178820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098007 0.000000 3 H 1.097702 1.851631 0.000000 4 C 1.335905 2.143251 2.130514 0.000000 5 H 2.115171 3.115403 2.465393 1.105180 0.000000 6 C 2.477983 2.792288 3.474091 1.449065 2.156852 7 H 3.404451 3.865137 4.287290 2.156852 2.367448 8 C 3.005910 2.801887 4.101887 2.477983 3.404451 9 H 2.801887 2.210629 3.862163 2.792288 3.865137 10 H 4.101887 3.862163 5.196604 3.474091 4.287290 11 C 2.925862 2.675918 3.423213 3.330831 4.053986 12 H 2.834694 2.993401 3.124342 3.086680 3.535694 13 H 3.076889 2.586357 3.384647 3.858441 4.636974 14 C 3.542516 3.177102 4.314408 3.607950 4.424515 15 H 4.126101 3.499602 4.951882 4.304744 5.239635 16 H 3.948725 3.810254 4.777646 3.629131 4.295691 6 7 8 9 10 6 C 0.000000 7 H 1.105180 0.000000 8 C 1.335905 2.115171 0.000000 9 H 2.143251 3.115403 1.098007 0.000000 10 H 2.130514 2.465393 1.097702 1.851631 0.000000 11 C 3.607946 4.424511 3.542511 3.177098 4.314401 12 H 3.629126 4.295686 3.948719 3.810250 4.777639 13 H 4.304740 5.239630 4.126096 3.499597 4.951874 14 C 3.330830 4.053983 2.925859 2.675917 3.423207 15 H 3.858441 4.636972 3.076887 2.586358 3.384642 16 H 3.086680 3.535691 2.834692 2.993402 3.124336 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 1.098241 1.848096 0.000000 14 C 1.326966 2.131266 2.131287 0.000000 15 H 2.131287 3.120288 2.514195 1.098241 0.000000 16 H 2.131266 2.514021 3.120288 1.098305 1.848096 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): 4.0915069 2.5767450 1.8185942 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3891128920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000422 0.000000 0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.792029867893E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000517663 -0.000009664 0.000279021 2 1 -0.000003819 0.000017221 0.000114530 3 1 -0.000057643 -0.000002127 0.000011244 4 6 -0.001174513 0.000027316 -0.000317383 5 1 -0.000139477 -0.000011294 -0.000102922 6 6 -0.001174511 -0.000027423 -0.000317382 7 1 -0.000139478 0.000011281 -0.000102922 8 6 -0.000517669 0.000009613 0.000279020 9 1 -0.000003818 -0.000017222 0.000114529 10 1 -0.000057644 0.000002121 0.000011244 11 6 0.001619072 0.000021729 0.000014701 12 1 0.000085880 -0.000012010 -0.000054051 13 1 0.000188172 -0.000011110 0.000054861 14 6 0.001619065 -0.000021576 0.000014700 15 1 0.000188169 0.000011127 0.000054861 16 1 0.000085878 0.000012019 -0.000054051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619072 RMS 0.000435172 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016417220 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48422 # 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 -0.685054 1.503183 -0.589034 2 1 0 -0.021786 1.105814 -1.368683 3 1 0 -0.729748 2.598517 -0.532435 4 6 0 -1.386211 0.724488 0.239510 5 1 0 -2.033379 1.183470 1.008916 6 6 0 -1.386144 -0.724614 0.239507 7 1 0 -2.033268 -1.183660 1.008912 8 6 0 -0.684914 -1.503241 -0.589041 9 1 0 -0.021684 -1.105807 -1.368689 10 1 0 -0.729506 -2.598579 -0.532446 11 6 0 1.973955 0.663529 0.363655 12 1 0 1.529572 1.257072 1.173939 13 1 0 2.412055 1.257133 -0.449899 14 6 0 1.974016 -0.663353 0.363651 15 1 0 2.412170 -1.256913 -0.449905 16 1 0 1.529687 -1.256941 1.173933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098034 0.000000 3 H 1.097706 1.851670 0.000000 4 C 1.335842 2.143211 2.130453 0.000000 5 H 2.115098 3.115367 2.465274 1.105204 0.000000 6 C 2.478122 2.792529 3.474184 1.449102 2.156777 7 H 3.404443 3.865321 4.287164 2.156777 2.367129 8 C 3.006423 2.802632 4.102393 2.478122 3.404443 9 H 2.802632 2.211620 3.862989 2.792529 3.865321 10 H 4.102393 3.862989 5.197096 3.474184 4.287164 11 C 2.946686 2.679476 3.443423 3.363011 4.092118 12 H 2.841339 2.982367 3.133004 3.107828 3.567530 13 H 3.109981 2.605886 3.417170 3.896899 4.679257 14 C 3.559795 3.180276 4.330486 3.637669 4.459410 15 H 4.150937 3.514366 4.974213 4.339233 5.276981 16 H 3.953658 3.801918 4.783440 3.647146 4.321837 6 7 8 9 10 6 C 0.000000 7 H 1.105204 0.000000 8 C 1.335842 2.115098 0.000000 9 H 2.143211 3.115367 1.098034 0.000000 10 H 2.130453 2.465274 1.097706 1.851670 0.000000 11 C 3.637666 4.459405 3.559790 3.180273 4.330479 12 H 3.647141 4.321832 3.953653 3.801914 4.783433 13 H 4.339230 5.276977 4.150932 3.514362 4.974207 14 C 3.363010 4.092114 2.946683 2.679475 3.443417 15 H 3.896898 4.679255 3.109979 2.605886 3.417164 16 H 3.107827 3.567527 2.841337 2.982369 3.132998 11 12 13 14 15 11 C 0.000000 12 H 1.098331 0.000000 13 H 1.098256 1.848142 0.000000 14 C 1.326882 2.131228 2.131199 0.000000 15 H 2.131199 3.120252 2.514046 1.098256 0.000000 16 H 2.131228 2.514014 3.120252 1.098331 1.848142 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): 4.1002090 2.5369242 1.7967176 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1698024537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000431 0.000000 0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.789689957370E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000466685 -0.000017805 0.000302910 2 1 -0.000003606 0.000017304 0.000118581 3 1 -0.000051331 -0.000002359 0.000013820 4 6 -0.001129302 0.000031825 -0.000317022 5 1 -0.000132557 -0.000012069 -0.000106025 6 6 -0.001129301 -0.000031928 -0.000317021 7 1 -0.000132558 0.000012057 -0.000106024 8 6 -0.000466692 0.000017758 0.000302908 9 1 -0.000003605 -0.000017305 0.000118580 10 1 -0.000051332 0.000002354 0.000013820 11 6 0.001525284 0.000026942 -0.000009389 12 1 0.000077029 -0.000014964 -0.000064726 13 1 0.000181177 -0.000014118 0.000061853 14 6 0.001525279 -0.000026798 -0.000009390 15 1 0.000181174 0.000014134 0.000061852 16 1 0.000077026 0.000014972 -0.000064727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525284 RMS 0.000413691 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019575473 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73366 # 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 -0.690433 1.503416 -0.585306 2 1 0 -0.017319 1.106275 -1.356630 3 1 0 -0.737036 2.598738 -0.529960 4 6 0 -1.399934 0.724503 0.235807 5 1 0 -2.056025 1.183322 0.997749 6 6 0 -1.399866 -0.724631 0.235804 7 1 0 -2.055913 -1.183514 0.997745 8 6 0 -0.690293 -1.503474 -0.585313 9 1 0 -0.017217 -1.106267 -1.356636 10 1 0 -0.736795 -2.598801 -0.529971 11 6 0 1.992148 0.663492 0.363405 12 1 0 1.537616 1.257064 1.168063 13 1 0 2.440297 1.257069 -0.444701 14 6 0 1.992209 -0.663315 0.363402 15 1 0 2.440412 -1.256847 -0.444707 16 1 0 1.537731 -1.256932 1.168057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098064 0.000000 3 H 1.097709 1.851709 0.000000 4 C 1.335785 2.143182 2.130396 0.000000 5 H 2.115033 3.115342 2.465163 1.105226 0.000000 6 C 2.478248 2.792759 3.474266 1.449135 2.156708 7 H 3.404435 3.865499 4.287044 2.156708 2.366835 8 C 3.006890 2.803322 4.102852 2.478248 3.404435 9 H 2.803322 2.212542 3.863754 2.792759 3.865499 10 H 4.102852 3.863754 5.197539 3.474266 4.287044 11 C 2.966777 2.681890 3.462907 3.395030 4.130414 12 H 2.845908 2.968945 3.139652 3.127606 3.598430 13 H 3.143553 2.625686 3.450042 3.936253 4.722606 14 C 3.576498 3.182477 4.346018 3.667282 4.494514 15 H 4.176243 3.529361 4.996897 4.374598 5.315359 16 H 3.957085 3.791698 4.787904 3.664022 4.347289 6 7 8 9 10 6 C 0.000000 7 H 1.105226 0.000000 8 C 1.335785 2.115033 0.000000 9 H 2.143182 3.115342 1.098064 0.000000 10 H 2.130396 2.465163 1.097709 1.851709 0.000000 11 C 3.667279 4.494510 3.576493 3.182474 4.346011 12 H 3.664018 4.347284 3.957080 3.791695 4.787897 13 H 4.374594 5.315355 4.176238 3.529357 4.996891 14 C 3.395028 4.130411 2.966774 2.681890 3.462901 15 H 3.936253 4.722604 3.143551 2.625687 3.450037 16 H 3.127606 3.598427 2.845906 2.968946 3.139646 11 12 13 14 15 11 C 0.000000 12 H 1.098363 0.000000 13 H 1.098274 1.848200 0.000000 14 C 1.326808 2.131195 2.131124 0.000000 15 H 2.131124 3.120228 2.513916 1.098274 0.000000 16 H 2.131195 2.513997 3.120228 1.098363 1.848200 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): 4.1097404 2.4986027 1.7753822 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9584684838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000438 0.000000 0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.787452154582E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000421903 -0.000025361 0.000324257 2 1 -0.000003933 0.000017431 0.000122299 3 1 -0.000045821 -0.000002599 0.000016041 4 6 -0.001085148 0.000036248 -0.000316404 5 1 -0.000125554 -0.000012840 -0.000108888 6 6 -0.001085146 -0.000036347 -0.000316402 7 1 -0.000125556 0.000012829 -0.000108888 8 6 -0.000421910 0.000025318 0.000324256 9 1 -0.000003932 -0.000017432 0.000122298 10 1 -0.000045822 0.000002594 0.000016041 11 6 0.001438826 0.000033624 -0.000031075 12 1 0.000069292 -0.000018798 -0.000077349 13 1 0.000174249 -0.000017991 0.000071121 14 6 0.001438822 -0.000033488 -0.000031076 15 1 0.000174247 0.000018007 0.000071120 16 1 0.000069289 0.000018806 -0.000077350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438826 RMS 0.000394090 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023473662 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98309 # 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 -0.695464 1.503628 -0.581199 2 1 0 -0.012356 1.106701 -1.343845 3 1 0 -0.743846 2.598937 -0.527071 4 6 0 -1.413724 0.724517 0.231990 5 1 0 -2.078988 1.183185 0.986058 6 6 0 -1.413656 -0.724646 0.231987 7 1 0 -2.078877 -1.183380 0.986054 8 6 0 -0.695325 -1.503687 -0.581206 9 1 0 -0.012255 -1.106693 -1.343851 10 1 0 -0.743605 -2.599001 -0.527082 11 6 0 2.010052 0.663461 0.362881 12 1 0 1.544174 1.257051 1.161065 13 1 0 2.469482 1.257016 -0.438909 14 6 0 2.010112 -0.663282 0.362878 15 1 0 2.469597 -1.256791 -0.438915 16 1 0 1.544289 -1.256918 1.161058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098096 0.000000 3 H 1.097713 1.851746 0.000000 4 C 1.335735 2.143164 2.130343 0.000000 5 H 2.114974 3.115327 2.465059 1.105247 0.000000 6 C 2.478362 2.792977 3.474338 1.449163 2.156643 7 H 3.404427 3.865670 4.286931 2.156643 2.366565 8 C 3.007315 2.803960 4.103268 2.478362 3.404427 9 H 2.803960 2.213395 3.864460 2.792977 3.865670 10 H 4.103268 3.864460 5.197938 3.474338 4.286931 11 C 2.986132 2.683190 3.481672 3.426820 4.168778 12 H 2.848203 2.952958 3.144121 3.145780 3.628139 13 H 3.177727 2.645945 3.483390 3.976550 4.767029 14 C 3.592621 3.183728 4.361006 3.696724 4.529739 15 H 4.202115 3.544727 5.020023 4.410882 5.354780 16 H 3.958860 3.779469 4.790926 3.679551 4.371827 6 7 8 9 10 6 C 0.000000 7 H 1.105247 0.000000 8 C 1.335735 2.114974 0.000000 9 H 2.143164 3.115327 1.098096 0.000000 10 H 2.130343 2.465059 1.097713 1.851746 0.000000 11 C 3.696721 4.529735 3.592616 3.183725 4.360999 12 H 3.679547 4.371822 3.958855 3.779465 4.790919 13 H 4.410879 5.354776 4.202111 3.544723 5.020017 14 C 3.426819 4.168775 2.986129 2.683189 3.481665 15 H 3.976550 4.767027 3.177725 2.645946 3.483384 16 H 3.145779 3.628136 2.848201 2.952959 3.144116 11 12 13 14 15 11 C 0.000000 12 H 1.098402 0.000000 13 H 1.098295 1.848273 0.000000 14 C 1.326743 2.131168 2.131063 0.000000 15 H 2.131063 3.120216 2.513807 1.098295 0.000000 16 H 2.131168 2.513969 3.120216 1.098402 1.848273 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): 4.1201065 2.4617666 1.7546008 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7553569331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000442 0.000000 0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.785306185635E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000382208 -0.000032429 0.000343666 2 1 -0.000004694 0.000017578 0.000125685 3 1 -0.000040947 -0.000002839 0.000018005 4 6 -0.001042099 0.000040571 -0.000315585 5 1 -0.000118518 -0.000013596 -0.000111522 6 6 -0.001042097 -0.000040666 -0.000315584 7 1 -0.000118519 0.000013586 -0.000111521 8 6 -0.000382216 0.000032390 0.000343666 9 1 -0.000004694 -0.000017579 0.000125684 10 1 -0.000040948 0.000002835 0.000018005 11 6 0.001358576 0.000042208 -0.000050917 12 1 0.000062942 -0.000023759 -0.000092442 13 1 0.000166956 -0.000022973 0.000083112 14 6 0.001358575 -0.000042080 -0.000050918 15 1 0.000166953 0.000022987 0.000083111 16 1 0.000062939 0.000023766 -0.000092443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358576 RMS 0.000376150 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028381575 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23253 # 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 -0.700158 1.503820 -0.576722 2 1 0 -0.006941 1.107095 -1.330347 3 1 0 -0.750196 2.599116 -0.523783 4 6 0 -1.427537 0.724529 0.228070 5 1 0 -2.102188 1.183060 0.973865 6 6 0 -1.427470 -0.724659 0.228068 7 1 0 -2.102077 -1.183256 0.973862 8 6 0 -0.700018 -1.503879 -0.576729 9 1 0 -0.006839 -1.107086 -1.330353 10 1 0 -0.749955 -2.599180 -0.523794 11 6 0 2.027635 0.663433 0.362084 12 1 0 1.549072 1.257031 1.152786 13 1 0 2.499715 1.256973 -0.432370 14 6 0 2.027696 -0.663252 0.362081 15 1 0 2.499830 -1.256746 -0.432376 16 1 0 1.549186 -1.256898 1.152779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098131 0.000000 3 H 1.097716 1.851784 0.000000 4 C 1.335690 2.143156 2.130294 0.000000 5 H 2.114923 3.115321 2.464964 1.105267 0.000000 6 C 2.478465 2.793185 3.474401 1.449188 2.156584 7 H 3.404419 3.865835 4.286824 2.156584 2.366317 8 C 3.007699 2.804547 4.103644 2.478465 3.404419 9 H 2.804547 2.214181 3.865110 2.793185 3.865835 10 H 4.103644 3.865110 5.198297 3.474401 4.286824 11 C 3.004740 2.683404 3.499711 3.458310 4.207105 12 H 2.848005 2.934212 3.146221 3.162097 3.656390 13 H 3.212625 2.666861 3.517333 4.017834 4.812534 14 C 3.608149 3.184052 4.375442 3.725927 4.564986 15 H 4.228650 3.560617 5.043679 4.448129 5.395252 16 H 3.958824 3.765091 4.792376 3.693511 4.395219 6 7 8 9 10 6 C 0.000000 7 H 1.105267 0.000000 8 C 1.335690 2.114923 0.000000 9 H 2.143156 3.115321 1.098131 0.000000 10 H 2.130294 2.464964 1.097716 1.851784 0.000000 11 C 3.725924 4.564982 3.608145 3.184049 4.375435 12 H 3.693508 4.395214 3.958820 3.765088 4.792370 13 H 4.448127 5.395248 4.228645 3.560613 5.043673 14 C 3.458309 4.207102 3.004737 2.683404 3.499705 15 H 4.017834 4.812531 3.212622 2.666862 3.517327 16 H 3.162096 3.656386 2.848003 2.934213 3.146215 11 12 13 14 15 11 C 0.000000 12 H 1.098449 0.000000 13 H 1.098321 1.848362 0.000000 14 C 1.326685 2.131146 2.131014 0.000000 15 H 2.131014 3.120217 2.513719 1.098321 0.000000 16 H 2.131146 2.513930 3.120217 1.098449 1.848362 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): 4.1313175 2.4264110 1.7343898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5607909849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000445 0.000000 0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.783242553386E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000346897 -0.000039027 0.000361468 2 1 -0.000005802 0.000017710 0.000128676 3 1 -0.000036599 -0.000003069 0.000019779 4 6 -0.001000185 0.000044751 -0.000314556 5 1 -0.000111497 -0.000014321 -0.000113888 6 6 -0.001000183 -0.000044841 -0.000314554 7 1 -0.000111500 0.000014311 -0.000113887 8 6 -0.000346904 0.000038990 0.000361467 9 1 -0.000005799 -0.000017711 0.000128675 10 1 -0.000036600 0.000003065 0.000019779 11 6 0.001283801 0.000053200 -0.000069259 12 1 0.000058409 -0.000030136 -0.000110567 13 1 0.000158776 -0.000029347 0.000098347 14 6 0.001283801 -0.000053079 -0.000069261 15 1 0.000158772 0.000029361 0.000098347 16 1 0.000058406 0.000030142 -0.000110567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283801 RMS 0.000359754 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034629554 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48197 # 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 -0.704523 1.503993 -0.571886 2 1 0 -0.001124 1.107455 -1.316170 3 1 0 -0.756100 2.599276 -0.520106 4 6 0 -1.441329 0.724540 0.224058 5 1 0 -2.125533 1.182946 0.961204 6 6 0 -1.441262 -0.724671 0.224055 7 1 0 -2.125422 -1.183144 0.961200 8 6 0 -0.704384 -1.504053 -0.571893 9 1 0 -0.001023 -1.107446 -1.316176 10 1 0 -0.755859 -2.599341 -0.520118 11 6 0 2.044868 0.663408 0.361016 12 1 0 1.552136 1.257005 1.143049 13 1 0 2.531092 1.256941 -0.424909 14 6 0 2.044928 -0.663226 0.361013 15 1 0 2.531207 -1.256711 -0.424915 16 1 0 1.552251 -1.256871 1.143043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098167 0.000000 3 H 1.097719 1.851820 0.000000 4 C 1.335649 2.143156 2.130248 0.000000 5 H 2.114877 3.115324 2.464877 1.105285 0.000000 6 C 2.478558 2.793381 3.474457 1.449211 2.156529 7 H 3.404411 3.865993 4.286725 2.156529 2.366090 8 C 3.008046 2.805084 4.103982 2.478558 3.404411 9 H 2.805084 2.214901 3.865703 2.793381 3.865993 10 H 4.103982 3.865703 5.198617 3.474457 4.286725 11 C 3.022588 2.682576 3.517014 3.489422 4.245278 12 H 2.845087 2.912515 3.145749 3.176303 3.682907 13 H 3.248360 2.688644 3.551980 4.060140 4.859109 14 C 3.623068 3.183486 4.389312 3.754816 4.600144 15 H 4.255941 3.577193 5.067947 4.486375 5.436771 16 H 3.956815 3.748432 4.792121 3.705677 4.417224 6 7 8 9 10 6 C 0.000000 7 H 1.105285 0.000000 8 C 1.335649 2.114877 0.000000 9 H 2.143156 3.115324 1.098167 0.000000 10 H 2.130248 2.464877 1.097719 1.851820 0.000000 11 C 3.754813 4.600140 3.623064 3.183484 4.389305 12 H 3.705674 4.417220 3.956810 3.748429 4.792115 13 H 4.486372 5.436767 4.255936 3.577190 5.067941 14 C 3.489420 4.245275 3.022585 2.682575 3.517007 15 H 4.060139 4.859107 3.248357 2.688645 3.551974 16 H 3.176302 3.682904 2.845084 2.912516 3.145743 11 12 13 14 15 11 C 0.000000 12 H 1.098506 0.000000 13 H 1.098351 1.848472 0.000000 14 C 1.326635 2.131129 2.130979 0.000000 15 H 2.130979 3.120234 2.513652 1.098351 0.000000 16 H 2.131129 2.513876 3.120234 1.098506 1.848472 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): 4.1433815 2.3925353 1.7147679 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3751339736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000445 0.000000 0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.781252143414E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000315604 -0.000045101 0.000377708 2 1 -0.000007168 0.000017785 0.000131132 3 1 -0.000032709 -0.000003279 0.000021406 4 6 -0.000959418 0.000048694 -0.000313221 5 1 -0.000104555 -0.000014983 -0.000115890 6 6 -0.000959412 -0.000048782 -0.000313218 7 1 -0.000104555 0.000014974 -0.000115889 8 6 -0.000315615 0.000045068 0.000377706 9 1 -0.000007169 -0.000017786 0.000131131 10 1 -0.000032708 0.000003276 0.000021407 11 6 0.001214096 0.000067146 -0.000086239 12 1 0.000056287 -0.000038244 -0.000132256 13 1 0.000149076 -0.000037427 0.000117360 14 6 0.001214099 -0.000067032 -0.000086240 15 1 0.000149072 0.000037439 0.000117359 16 1 0.000056284 0.000038251 -0.000132256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214099 RMS 0.000344870 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042576645 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73140 # 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 -0.708573 1.504148 -0.566711 2 1 0 0.005025 1.107782 -1.301370 3 1 0 -0.761572 2.599419 -0.516057 4 6 0 -1.455049 0.724550 0.219967 5 1 0 -2.148917 1.182842 0.948120 6 6 0 -1.454981 -0.724682 0.219964 7 1 0 -2.148806 -1.183042 0.948116 8 6 0 -0.708434 -1.504208 -0.566718 9 1 0 0.005126 -1.107772 -1.301377 10 1 0 -0.761330 -2.599484 -0.516068 11 6 0 2.061716 0.663387 0.359683 12 1 0 1.553217 1.256969 1.131665 13 1 0 2.563691 1.256920 -0.416328 14 6 0 2.061777 -0.663203 0.359680 15 1 0 2.563806 -1.256687 -0.416334 16 1 0 1.553331 -1.256836 1.131659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098205 0.000000 3 H 1.097722 1.851856 0.000000 4 C 1.335612 2.143164 2.130205 0.000000 5 H 2.114838 3.115334 2.464798 1.105302 0.000000 6 C 2.478642 2.793564 3.474506 1.449232 2.156480 7 H 3.404403 3.866142 4.286634 2.156480 2.365884 8 C 3.008356 2.805571 4.104284 2.478642 3.404403 9 H 2.805571 2.215554 3.866241 2.793564 3.866142 10 H 4.104284 3.866241 5.198903 3.474506 4.286634 11 C 3.039669 2.680776 3.533567 3.520071 4.283168 12 H 2.839238 2.887701 3.142516 3.188154 3.707422 13 H 3.285034 2.711515 3.587425 4.103481 4.906718 14 C 3.637368 3.182091 4.402603 3.783311 4.635093 15 H 4.284073 3.594629 5.092900 4.525635 5.479306 16 H 3.952683 3.729383 4.790036 3.715834 4.437607 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.335612 2.114838 0.000000 9 H 2.143164 3.115334 1.098205 0.000000 10 H 2.130205 2.464798 1.097722 1.851856 0.000000 11 C 3.783308 4.635089 3.637364 3.182089 4.402597 12 H 3.715831 4.437603 3.952679 3.729381 4.790030 13 H 4.525632 5.479302 4.284069 3.594626 5.092894 14 C 3.520069 4.283164 3.039666 2.680776 3.533561 15 H 4.103480 4.906715 3.285032 2.711515 3.587420 16 H 3.188153 3.707418 2.839236 2.887702 3.142510 11 12 13 14 15 11 C 0.000000 12 H 1.098576 0.000000 13 H 1.098387 1.848606 0.000000 14 C 1.326591 2.131117 2.130958 0.000000 15 H 2.130958 3.120266 2.513607 1.098387 0.000000 16 H 2.131117 2.513805 3.120266 1.098576 1.848606 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): 4.1562965 2.3601366 1.6957534 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1987290599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000444 0.000000 0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.779326080447E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000288276 -0.000050514 0.000392114 2 1 -0.000008713 0.000017744 0.000132815 3 1 -0.000029243 -0.000003455 0.000022901 4 6 -0.000919785 0.000052254 -0.000311375 5 1 -0.000097767 -0.000015540 -0.000117360 6 6 -0.000919783 -0.000052336 -0.000311373 7 1 -0.000097771 0.000015530 -0.000117358 8 6 -0.000288284 0.000050482 0.000392112 9 1 -0.000008708 -0.000017745 0.000132813 10 1 -0.000029246 0.000003451 0.000022901 11 6 0.001149344 0.000084570 -0.000101785 12 1 0.000057339 -0.000048383 -0.000157899 13 1 0.000137107 -0.000047514 0.000140589 14 6 0.001149348 -0.000084461 -0.000101785 15 1 0.000137102 0.000047526 0.000140589 16 1 0.000057334 0.000048389 -0.000157899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149348 RMS 0.000331535 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052537600 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98082 # 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 -0.712331 1.504285 -0.561225 2 1 0 0.011411 1.108075 -1.286037 3 1 0 -0.766628 2.599544 -0.511655 4 6 0 -1.468643 0.724559 0.215816 5 1 0 -2.172218 1.182748 0.934683 6 6 0 -1.468576 -0.724693 0.215813 7 1 0 -2.172107 -1.182951 0.934679 8 6 0 -0.712192 -1.504345 -0.561232 9 1 0 0.011512 -1.108065 -1.286043 10 1 0 -0.766387 -2.599610 -0.511666 11 6 0 2.078154 0.663369 0.358097 12 1 0 1.552209 1.256923 1.118443 13 1 0 2.597557 1.256911 -0.406412 14 6 0 2.078215 -0.663183 0.358093 15 1 0 2.597672 -1.256675 -0.406419 16 1 0 1.552324 -1.256790 1.118437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098243 0.000000 3 H 1.097724 1.851890 0.000000 4 C 1.335580 2.143177 2.130167 0.000000 5 H 2.114804 3.115350 2.464728 1.105316 0.000000 6 C 2.478717 2.793734 3.474549 1.449252 2.156436 7 H 3.404395 3.866281 4.286551 2.156436 2.365699 8 C 3.008630 2.806008 4.104550 2.478717 3.404395 9 H 2.806008 2.216139 3.866723 2.793734 3.866281 10 H 4.104550 3.866723 5.199155 3.474549 4.286551 11 C 3.055995 2.678127 3.549371 3.550178 4.320633 12 H 2.830303 2.859674 3.136376 3.197451 3.729695 13 H 3.322728 2.735698 3.623739 4.147837 4.955279 14 C 3.651056 3.179968 4.415313 3.811335 4.669700 15 H 4.313118 3.613103 5.118595 4.565893 5.522788 16 H 3.946322 3.707895 4.786026 3.723803 4.456155 6 7 8 9 10 6 C 0.000000 7 H 1.105316 0.000000 8 C 1.335580 2.114804 0.000000 9 H 2.143177 3.115350 1.098243 0.000000 10 H 2.130167 2.464728 1.097724 1.851890 0.000000 11 C 3.811332 4.669696 3.651052 3.179966 4.415307 12 H 3.723799 4.456151 3.946318 3.707893 4.786020 13 H 4.565890 5.522784 4.313114 3.613100 5.118589 14 C 3.550176 4.320630 3.055992 2.678127 3.549365 15 H 4.147836 4.955276 3.322726 2.735698 3.623733 16 H 3.197450 3.729692 2.830301 2.859675 3.136370 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.098429 1.848766 0.000000 14 C 1.326552 2.131108 2.130950 0.000000 15 H 2.130950 3.120316 2.513586 1.098429 0.000000 16 H 2.131108 2.513713 3.120316 1.098659 1.848766 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): 4.1700400 2.3291979 1.6773597 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0318012339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000440 0.000000 0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.777455826495E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000265148 -0.000055047 0.000404041 2 1 -0.000010332 0.000017511 0.000133384 3 1 -0.000026202 -0.000003580 0.000024254 4 6 -0.000881256 0.000055211 -0.000308685 5 1 -0.000091238 -0.000015926 -0.000118050 6 6 -0.000881250 -0.000055292 -0.000308683 7 1 -0.000091237 0.000015919 -0.000118050 8 6 -0.000265160 0.000055020 0.000404038 9 1 -0.000010334 -0.000017513 0.000133384 10 1 -0.000026202 0.000003577 0.000024255 11 6 0.001089690 0.000105820 -0.000115595 12 1 0.000062429 -0.000060746 -0.000187533 13 1 0.000122061 -0.000059817 0.000168185 14 6 0.001089698 -0.000105717 -0.000115597 15 1 0.000122055 0.000059827 0.000168185 16 1 0.000062423 0.000060753 -0.000187533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089698 RMS 0.000319833 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064686736 at pt 12 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23025 # 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 -0.715835 1.504405 -0.555475 2 1 0 0.017904 1.108333 -1.270301 3 1 0 -0.771298 2.599654 -0.506932 4 6 0 -1.482058 0.724568 0.211629 5 1 0 -2.195296 1.182665 0.920989 6 6 0 -1.481990 -0.724703 0.211627 7 1 0 -2.195184 -1.182870 0.920985 8 6 0 -0.715696 -1.504466 -0.555482 9 1 0 0.018005 -1.108322 -1.270308 10 1 0 -0.771056 -2.599720 -0.506943 11 6 0 2.094169 0.663352 0.356282 12 1 0 1.549092 1.256864 1.103212 13 1 0 2.632686 1.256915 -0.394942 14 6 0 2.094230 -0.663166 0.356278 15 1 0 2.632801 -1.256675 -0.394948 16 1 0 1.549207 -1.256730 1.103205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098282 0.000000 3 H 1.097727 1.851921 0.000000 4 C 1.335550 2.143194 2.130131 0.000000 5 H 2.114773 3.115370 2.464667 1.105329 0.000000 6 C 2.478782 2.793889 3.474588 1.449271 2.156398 7 H 3.404387 3.866407 4.286477 2.156398 2.365535 8 C 3.008870 2.806395 4.104783 2.478782 3.404387 9 H 2.806395 2.216655 3.867148 2.793889 3.866407 10 H 4.104783 3.867148 5.199374 3.474588 4.286477 11 C 3.071611 2.674819 3.564450 3.579675 4.357533 12 H 2.818229 2.828456 3.127276 3.204080 3.749554 13 H 3.361490 2.761416 3.660956 4.193142 5.004658 14 C 3.664167 3.177278 4.427456 3.838823 4.703830 15 H 4.343120 3.632793 5.145066 4.607095 5.567098 16 H 3.937702 3.684012 4.780061 3.729479 4.472712 6 7 8 9 10 6 C 0.000000 7 H 1.105329 0.000000 8 C 1.335550 2.114773 0.000000 9 H 2.143194 3.115370 1.098282 0.000000 10 H 2.130131 2.464667 1.097727 1.851921 0.000000 11 C 3.838820 4.703826 3.664163 3.177276 4.427450 12 H 3.729476 4.472707 3.937699 3.684010 4.780055 13 H 4.607092 5.567095 4.343116 3.632791 5.145060 14 C 3.579673 4.357529 3.071608 2.674819 3.564444 15 H 4.193141 5.004655 3.361488 2.761416 3.660950 16 H 3.204079 3.749550 2.818226 2.828457 3.127270 11 12 13 14 15 11 C 0.000000 12 H 1.098758 0.000000 13 H 1.098478 1.848956 0.000000 14 C 1.326518 2.131102 2.130956 0.000000 15 H 2.130956 3.120382 2.513590 1.098478 0.000000 16 H 2.131102 2.513594 3.120382 1.098758 1.848956 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): 4.1845583 2.2996727 1.6595885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8743186292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000435 0.000000 0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.775633588290E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000246735 -0.000058424 0.000412431 2 1 -0.000011946 0.000017005 0.000132424 3 1 -0.000023611 -0.000003635 0.000025420 4 6 -0.000843758 0.000057297 -0.000304683 5 1 -0.000085069 -0.000016073 -0.000117651 6 6 -0.000843756 -0.000057370 -0.000304682 7 1 -0.000085074 0.000016064 -0.000117649 8 6 -0.000246744 0.000058395 0.000412431 9 1 -0.000011941 -0.000017006 0.000132421 10 1 -0.000023613 0.000003633 0.000025420 11 6 0.001035545 0.000130878 -0.000127123 12 1 0.000072414 -0.000075304 -0.000220575 13 1 0.000103167 -0.000074341 0.000199757 14 6 0.001035553 -0.000130780 -0.000127125 15 1 0.000103161 0.000074349 0.000199757 16 1 0.000072407 0.000075313 -0.000220575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035553 RMS 0.000309855 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079521520 at pt 143 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47967 # 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 -0.719143 1.504507 -0.549528 2 1 0 0.024335 1.108554 -1.254345 3 1 0 -0.775627 2.599748 -0.501934 4 6 0 -1.495245 0.724576 0.207435 5 1 0 -2.218000 1.182592 0.907164 6 6 0 -1.495177 -0.724713 0.207432 7 1 0 -2.217889 -1.182799 0.907160 8 6 0 -0.719004 -1.504568 -0.549535 9 1 0 0.024436 -1.108544 -1.254352 10 1 0 -0.775386 -2.599815 -0.501946 11 6 0 2.109774 0.663338 0.354276 12 1 0 1.543969 1.256789 1.085851 13 1 0 2.669007 1.256931 -0.381710 14 6 0 2.109834 -0.663150 0.354273 15 1 0 2.669121 -1.256688 -0.381717 16 1 0 1.544083 -1.256656 1.085844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098319 0.000000 3 H 1.097729 1.851950 0.000000 4 C 1.335522 2.143213 2.130100 0.000000 5 H 2.114746 3.115392 2.464615 1.105339 0.000000 6 C 2.478838 2.794025 3.474621 1.449289 2.156365 7 H 3.404378 3.866519 4.286412 2.156365 2.365391 8 C 3.009076 2.806728 4.104983 2.478838 3.404378 9 H 2.806728 2.217098 3.867513 2.794025 3.866519 10 H 4.104983 3.867513 5.199563 3.474621 4.286412 11 C 3.086616 2.671130 3.578871 3.608528 4.393738 12 H 2.803123 2.794240 3.115305 3.208065 3.766941 13 H 3.401325 2.788870 3.699069 4.239279 5.054657 14 C 3.676779 3.174255 4.439086 3.865739 4.737362 15 H 4.374093 3.653867 5.172315 4.649135 5.612063 16 H 3.926914 3.657915 4.772206 3.732881 4.487218 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335522 2.114746 0.000000 9 H 2.143213 3.115392 1.098319 0.000000 10 H 2.130100 2.464615 1.097729 1.851950 0.000000 11 C 3.865737 4.737359 3.676775 3.174253 4.439080 12 H 3.732878 4.487214 3.926910 3.657913 4.772200 13 H 4.649132 5.612060 4.374090 3.653865 5.172310 14 C 3.608526 4.393735 3.086613 2.671130 3.578866 15 H 4.239278 5.054654 3.401323 2.788871 3.699064 16 H 3.208064 3.766937 2.803121 2.794241 3.115300 11 12 13 14 15 11 C 0.000000 12 H 1.098872 0.000000 13 H 1.098531 1.849174 0.000000 14 C 1.326488 2.131097 2.130975 0.000000 15 H 2.130975 3.120463 2.513619 1.098531 0.000000 16 H 2.131097 2.513444 3.120463 1.098872 1.849174 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): 4.1997557 2.2714648 1.6424196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258161730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000428 0.000000 0.000091 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.773853075562E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000233772 -0.000060342 0.000415828 2 1 -0.000013474 0.000016150 0.000129478 3 1 -0.000021535 -0.000003606 0.000026317 4 6 -0.000807192 0.000058214 -0.000298792 5 1 -0.000079374 -0.000015902 -0.000115810 6 6 -0.000807185 -0.000058289 -0.000298788 7 1 -0.000079373 0.000015896 -0.000115810 8 6 -0.000233784 0.000060318 0.000415824 9 1 -0.000013477 -0.000016153 0.000129478 10 1 -0.000021535 0.000003604 0.000026318 11 6 0.000987536 0.000159074 -0.000135568 12 1 0.000087880 -0.000091633 -0.000255491 13 1 0.000079937 -0.000090742 0.000234037 14 6 0.000987551 -0.000158980 -0.000135569 15 1 0.000079928 0.000090749 0.000234037 16 1 0.000087871 0.000091643 -0.000255492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987551 RMS 0.000301626 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097615953 at pt 142 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72910 # 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 -0.722341 1.504592 -0.543470 2 1 0 0.030494 1.108738 -1.238395 3 1 0 -0.779689 2.599827 -0.496728 4 6 0 -1.508167 0.724585 0.203266 5 1 0 -2.240180 1.182530 0.893362 6 6 0 -1.508100 -0.724723 0.203263 7 1 0 -2.240068 -1.182738 0.893359 8 6 0 -0.722202 -1.504654 -0.543477 9 1 0 0.030594 -1.108727 -1.238402 10 1 0 -0.779448 -2.599894 -0.496739 11 6 0 2.125020 0.663325 0.352137 12 1 0 1.537104 1.256696 1.066326 13 1 0 2.706369 1.256960 -0.366558 14 6 0 2.125080 -0.663135 0.352134 15 1 0 2.706483 -1.256714 -0.366565 16 1 0 1.537218 -1.256563 1.066320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098354 0.000000 3 H 1.097730 1.851975 0.000000 4 C 1.335496 2.143231 2.130072 0.000000 5 H 2.114721 3.115413 2.464572 1.105346 0.000000 6 C 2.478885 2.794142 3.474651 1.449308 2.156337 7 H 3.404368 3.866613 4.286357 2.156337 2.365268 8 C 3.009247 2.807005 4.105150 2.478885 3.404368 9 H 2.807005 2.217464 3.867817 2.794142 3.866613 10 H 4.105150 3.867817 5.199721 3.474651 4.286357 11 C 3.101178 2.667438 3.592763 3.636752 4.429161 12 H 2.785316 2.757446 3.100753 3.209625 3.781969 13 H 3.442189 2.818222 3.738025 4.286075 5.105025 14 C 3.689032 3.171216 4.450300 3.892097 4.770210 15 H 4.406012 3.676461 5.200312 4.691858 5.657456 16 H 3.914206 3.629956 4.762659 3.734191 4.499759 6 7 8 9 10 6 C 0.000000 7 H 1.105346 0.000000 8 C 1.335496 2.114721 0.000000 9 H 2.143231 3.115413 1.098354 0.000000 10 H 2.130072 2.464572 1.097730 1.851975 0.000000 11 C 3.892094 4.770206 3.689028 3.171214 4.450295 12 H 3.734188 4.499754 3.914203 3.629954 4.762654 13 H 4.691856 5.657452 4.406008 3.676460 5.200307 14 C 3.636750 4.429158 3.101175 2.667438 3.592757 15 H 4.286074 5.105022 3.442187 2.818223 3.738020 16 H 3.209623 3.781965 2.785314 2.757447 3.100747 11 12 13 14 15 11 C 0.000000 12 H 1.099000 0.000000 13 H 1.098586 1.849416 0.000000 14 C 1.326461 2.131089 2.131005 0.000000 15 H 2.131005 3.120553 2.513674 1.098586 0.000000 16 H 2.131089 2.513259 3.120553 1.099000 1.849416 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): 4.2154857 2.2444096 1.6258014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852082993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000421 0.000000 0.000089 Rot= 1.000000 0.000000 0.000321 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.772110553475E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000227130 -0.000060562 0.000412460 2 1 -0.000014911 0.000014902 0.000124164 3 1 -0.000020048 -0.000003484 0.000026822 4 6 -0.000771401 0.000057715 -0.000290373 5 1 -0.000074206 -0.000015363 -0.000112206 6 6 -0.000771400 -0.000057781 -0.000290374 7 1 -0.000074212 0.000015355 -0.000112203 8 6 -0.000227137 0.000060534 0.000412460 9 1 -0.000014905 -0.000014903 0.000124162 10 1 -0.000020050 0.000003482 0.000026822 11 6 0.000946443 0.000188849 -0.000139924 12 1 0.000108814 -0.000108776 -0.000289602 13 1 0.000052446 -0.000108169 0.000268659 14 6 0.000946458 -0.000188759 -0.000139926 15 1 0.000052436 0.000108172 0.000268660 16 1 0.000108803 0.000108788 -0.000289602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946458 RMS 0.000294999 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118883748 at pt 48 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97853 # 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 -0.725545 1.504660 -0.537410 2 1 0 0.036138 1.108881 -1.222720 3 1 0 -0.783586 2.599890 -0.491398 4 6 0 -1.520811 0.724594 0.199156 5 1 0 -2.261701 1.182478 0.879760 6 6 0 -1.520744 -0.724732 0.199154 7 1 0 -2.261590 -1.182689 0.879757 8 6 0 -0.725406 -1.504722 -0.537417 9 1 0 0.036239 -1.108869 -1.222727 10 1 0 -0.783345 -2.599958 -0.491410 11 6 0 2.140008 0.663313 0.349939 12 1 0 1.528949 1.256584 1.044729 13 1 0 2.744540 1.257002 -0.349406 14 6 0 2.140068 -0.663122 0.349935 15 1 0 2.744654 -1.256752 -0.349413 16 1 0 1.529063 -1.256452 1.044723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098386 0.000000 3 H 1.097732 1.851996 0.000000 4 C 1.335471 2.143245 2.130048 0.000000 5 H 2.114698 3.115430 2.464540 1.105349 0.000000 6 C 2.478923 2.794234 3.474677 1.449326 2.156315 7 H 3.404356 3.866685 4.286312 2.156315 2.365167 8 C 3.009383 2.807225 4.105283 2.478923 3.404356 9 H 2.807225 2.217750 3.868055 2.794234 3.866685 10 H 4.105283 3.868055 5.199848 3.474677 4.286312 11 C 3.115548 2.664217 3.606324 3.664435 4.463774 12 H 2.765402 2.718755 3.084149 3.209212 3.794961 13 H 3.483987 2.849571 3.777722 4.333312 5.155468 14 C 3.701135 3.168558 4.461260 3.917975 4.802346 15 H 4.438808 3.700668 5.228989 4.735066 5.703008 16 H 3.900018 3.600684 4.751778 3.733799 4.510597 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335471 2.114698 0.000000 9 H 2.143245 3.115430 1.098386 0.000000 10 H 2.130048 2.464540 1.097732 1.851996 0.000000 11 C 3.917972 4.802342 3.701131 3.168556 4.461255 12 H 3.733797 4.510593 3.900015 3.600682 4.751772 13 H 4.735064 5.703005 4.438805 3.700666 5.228984 14 C 3.664433 4.463771 3.115546 2.664217 3.606319 15 H 4.333311 5.155465 3.483985 2.849572 3.777716 16 H 3.209211 3.794957 2.765399 2.718756 3.084143 11 12 13 14 15 11 C 0.000000 12 H 1.099135 0.000000 13 H 1.098639 1.849669 0.000000 14 C 1.326435 2.131075 2.131042 0.000000 15 H 2.131042 3.120646 2.513754 1.098639 0.000000 16 H 2.131075 2.513037 3.120646 1.099135 1.849669 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): 4.2315478 2.2182605 1.6096427 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506402256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000414 0.000000 0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.770405923523E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000227538 -0.000058959 0.000400533 2 1 -0.000016276 0.000013266 0.000116273 3 1 -0.000019235 -0.000003273 0.000026779 4 6 -0.000736228 0.000055628 -0.000278849 5 1 -0.000069584 -0.000014426 -0.000106611 6 6 -0.000736222 -0.000055697 -0.000278847 7 1 -0.000069581 0.000014422 -0.000106611 8 6 -0.000227549 0.000058936 0.000400531 9 1 -0.000016280 -0.000013270 0.000116274 10 1 -0.000019234 0.000003272 0.000026780 11 6 0.000912979 0.000217657 -0.000139109 12 1 0.000134202 -0.000125190 -0.000319158 13 1 0.000021684 -0.000125201 0.000300141 14 6 0.000912998 -0.000217570 -0.000139109 15 1 0.000021673 0.000125202 0.000300141 16 1 0.000134191 0.000125204 -0.000319158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912998 RMS 0.000289544 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138399569 at pt 140 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22797 # 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 -0.728898 1.504710 -0.531473 2 1 0 0.041006 1.108980 -1.207608 3 1 0 -0.787456 2.599938 -0.486053 4 6 0 -1.533188 0.724603 0.195140 5 1 0 -2.282457 1.182438 0.866543 6 6 0 -1.533120 -0.724742 0.195137 7 1 0 -2.282345 -1.182650 0.866540 8 6 0 -0.728759 -1.504773 -0.531480 9 1 0 0.041106 -1.108968 -1.207616 10 1 0 -0.787215 -2.600006 -0.486064 11 6 0 2.154889 0.663302 0.347772 12 1 0 1.520135 1.256456 1.021308 13 1 0 2.783213 1.257052 -0.330295 14 6 0 2.154950 -0.663109 0.347769 15 1 0 2.783328 -1.256799 -0.330301 16 1 0 1.520249 -1.256325 1.021301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098414 0.000000 3 H 1.097732 1.852011 0.000000 4 C 1.335446 2.143253 2.130029 0.000000 5 H 2.114676 3.115442 2.464518 1.105350 0.000000 6 C 2.478950 2.794299 3.474699 1.449345 2.156300 7 H 3.404342 3.866733 4.286278 2.156300 2.365088 8 C 3.009483 2.807381 4.105382 2.478950 3.404342 9 H 2.807381 2.217949 3.868224 2.794299 3.866733 10 H 4.105382 3.868224 5.199944 3.474699 4.286278 11 C 3.130059 2.662018 3.619837 3.691743 4.497629 12 H 2.744250 2.679111 3.066276 3.207522 3.806459 13 H 3.526575 2.882934 3.818020 4.380742 5.205670 14 C 3.713366 3.166742 4.472190 3.943526 4.833813 15 H 4.472374 3.726514 5.258248 4.778530 5.748433 16 H 3.884982 3.570835 4.740082 3.732304 4.520186 6 7 8 9 10 6 C 0.000000 7 H 1.105350 0.000000 8 C 1.335446 2.114676 0.000000 9 H 2.143253 3.115442 1.098414 0.000000 10 H 2.130029 2.464518 1.097732 1.852011 0.000000 11 C 3.943524 4.833809 3.713363 3.166742 4.472185 12 H 3.732301 4.520182 3.884979 3.570834 4.740077 13 H 4.778528 5.748430 4.472371 3.726513 5.258243 14 C 3.691742 4.497625 3.130057 2.662019 3.619831 15 H 4.380741 5.205667 3.526573 2.882935 3.818015 16 H 3.207521 3.806455 2.744247 2.679113 3.066270 11 12 13 14 15 11 C 0.000000 12 H 1.099271 0.000000 13 H 1.098683 1.849918 0.000000 14 C 1.326411 2.131051 2.131081 0.000000 15 H 2.131081 3.120730 2.513851 1.098683 0.000000 16 H 2.131051 2.512782 3.120730 1.099271 1.849918 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): 4.2476887 2.1926917 1.5938130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3194542304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000408 0.000000 0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.768743292268E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000235208 -0.000055604 0.000378707 2 1 -0.000017651 0.000011327 0.000105918 3 1 -0.000019151 -0.000002992 0.000026026 4 6 -0.000701522 0.000051952 -0.000263823 5 1 -0.000065445 -0.000013121 -0.000098991 6 6 -0.000701521 -0.000052012 -0.000263823 7 1 -0.000065451 0.000013113 -0.000098990 8 6 -0.000235215 0.000055576 0.000378707 9 1 -0.000017644 -0.000011328 0.000105917 10 1 -0.000019153 0.000002990 0.000026025 11 6 0.000887447 0.000242172 -0.000132222 12 1 0.000161759 -0.000138897 -0.000339924 13 1 -0.000010223 -0.000139946 0.000324310 14 6 0.000887468 -0.000242088 -0.000132225 15 1 -0.000010236 0.000139943 0.000324311 16 1 0.000161746 0.000138915 -0.000339923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887468 RMS 0.000284517 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158267300 at pt 93 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47741 # 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 -0.732563 1.504741 -0.525796 2 1 0 0.044838 1.109033 -1.193349 3 1 0 -0.791464 2.599969 -0.480820 4 6 0 -1.545332 0.724612 0.191250 5 1 0 -2.302374 1.182409 0.853900 6 6 0 -1.545265 -0.724753 0.191247 7 1 0 -2.302263 -1.182623 0.853897 8 6 0 -0.732424 -1.504804 -0.525803 9 1 0 0.044938 -1.109021 -1.193356 10 1 0 -0.791224 -2.600037 -0.480831 11 6 0 2.169858 0.663291 0.345742 12 1 0 1.511425 1.256318 0.996476 13 1 0 2.822029 1.257107 -0.309411 14 6 0 2.169918 -0.663097 0.345738 15 1 0 2.822144 -1.256850 -0.309418 16 1 0 1.511539 -1.256188 0.996470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098437 0.000000 3 H 1.097732 1.852022 0.000000 4 C 1.335422 2.143253 2.130014 0.000000 5 H 2.114655 3.115447 2.464508 1.105349 0.000000 6 C 2.478967 2.794334 3.474718 1.449364 2.156290 7 H 3.404326 3.866754 4.286255 2.156290 2.365032 8 C 3.009545 2.807472 4.105444 2.478967 3.404326 9 H 2.807472 2.218055 3.868318 2.794334 3.866754 10 H 4.105444 3.868318 5.200006 3.474718 4.286255 11 C 3.145102 2.661428 3.633642 3.718907 4.530846 12 H 2.722960 2.639679 3.048131 3.205443 3.817178 13 H 3.569772 2.918230 3.858756 4.428099 5.255319 14 C 3.726056 3.166260 4.483367 3.968965 4.864721 15 H 4.506567 3.753954 5.287967 4.822002 5.793442 16 H 3.869886 3.541298 4.728229 3.730470 4.529129 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335422 2.114655 0.000000 9 H 2.143253 3.115447 1.098437 0.000000 10 H 2.130014 2.464508 1.097732 1.852022 0.000000 11 C 3.968963 4.864718 3.726052 3.166259 4.483362 12 H 3.730468 4.529126 3.869882 3.541296 4.728224 13 H 4.822000 5.793439 4.506563 3.753952 5.287962 14 C 3.718905 4.530843 3.145099 2.661428 3.633637 15 H 4.428098 5.255316 3.569770 2.918230 3.858751 16 H 3.205442 3.817175 2.722958 2.639680 3.048125 11 12 13 14 15 11 C 0.000000 12 H 1.099396 0.000000 13 H 1.098713 1.850142 0.000000 14 C 1.326387 2.131016 2.131115 0.000000 15 H 2.131115 3.120795 2.513957 1.098713 0.000000 16 H 2.131016 2.512506 3.120795 1.099396 1.850142 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): 4.2636136 2.1673271 1.5781546 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1883639538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000405 0.000000 0.000085 Rot= 1.000000 0.000000 0.000320 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.767130353254E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000249312 -0.000050737 0.000346775 2 1 -0.000019049 0.000009223 0.000093589 3 1 -0.000019782 -0.000002666 0.000024456 4 6 -0.000667239 0.000046817 -0.000245277 5 1 -0.000061737 -0.000011511 -0.000089558 6 6 -0.000667233 -0.000046880 -0.000245275 7 1 -0.000061733 0.000011508 -0.000089558 8 6 -0.000249322 0.000050713 0.000346773 9 1 -0.000019055 -0.000009227 0.000093589 10 1 -0.000019781 0.000002665 0.000024457 11 6 0.000869228 0.000258911 -0.000118948 12 1 0.000187988 -0.000147888 -0.000348282 13 1 -0.000040089 -0.000150344 0.000337247 14 6 0.000869247 -0.000258829 -0.000118952 15 1 -0.000040103 0.000150340 0.000337247 16 1 0.000187974 0.000147906 -0.000348282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869247 RMS 0.000278979 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175511347 at pt 92 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72684 # 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 -0.736700 1.504751 -0.520515 2 1 0 0.047409 1.109038 -1.180201 3 1 0 -0.795790 2.599981 -0.475847 4 6 0 -1.557290 0.724621 0.187520 5 1 0 -2.321411 1.182392 0.842005 6 6 0 -1.557223 -0.724763 0.187517 7 1 0 -2.321299 -1.182608 0.842003 8 6 0 -0.736561 -1.504814 -0.520522 9 1 0 0.047509 -1.109025 -1.180209 10 1 0 -0.795549 -2.600050 -0.475858 11 6 0 2.185115 0.663279 0.343950 12 1 0 1.503612 1.256179 0.970789 13 1 0 2.860605 1.257160 -0.287091 14 6 0 2.185176 -0.663084 0.343947 15 1 0 2.860719 -1.256899 -0.287098 16 1 0 1.503726 -1.256049 0.970783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098454 0.000000 3 H 1.097732 1.852029 0.000000 4 C 1.335397 2.143244 2.130003 0.000000 5 H 2.114636 3.115446 2.464510 1.105345 0.000000 6 C 2.478971 2.794337 3.474731 1.449383 2.156288 7 H 3.404307 3.866746 4.286244 2.156288 2.365000 8 C 3.009565 2.807491 4.105465 2.478971 3.404307 9 H 2.807491 2.218063 3.868334 2.794337 3.866746 10 H 4.105465 3.868334 5.200031 3.474731 4.286244 11 C 3.161072 2.662992 3.648106 3.746176 4.563586 12 H 2.702734 2.601718 3.030810 3.203933 3.827901 13 H 3.613362 2.955276 3.899746 4.475114 5.304124 14 C 3.739540 3.167568 4.495087 3.994527 4.895219 15 H 4.541213 3.782857 5.318008 4.865232 5.837764 16 H 3.855579 3.513008 4.716935 3.729125 4.538089 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335397 2.114636 0.000000 9 H 2.143244 3.115446 1.098454 0.000000 10 H 2.130003 2.464510 1.097732 1.852029 0.000000 11 C 3.994524 4.895215 3.739537 3.167568 4.495082 12 H 3.729122 4.538085 3.855576 3.513007 4.716930 13 H 4.865230 5.837760 4.541210 3.782856 5.318003 14 C 3.746174 4.563582 3.161070 2.662993 3.648100 15 H 4.475113 5.304121 3.613360 2.955277 3.899741 16 H 3.203931 3.827897 2.702732 2.601720 3.030804 11 12 13 14 15 11 C 0.000000 12 H 1.099502 0.000000 13 H 1.098723 1.850323 0.000000 14 C 1.326363 2.130969 2.131138 0.000000 15 H 2.131138 3.120830 2.514059 1.098723 0.000000 16 H 2.130969 2.512228 3.120830 1.099502 1.850323 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): 4.2790072 2.1418011 1.5625113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0539083816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000403 0.000000 0.000084 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.765576214625E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000267673 -0.000044785 0.000306282 2 1 -0.000020436 0.000007145 0.000080145 3 1 -0.000020988 -0.000002326 0.000022085 4 6 -0.000633422 0.000040560 -0.000223709 5 1 -0.000058386 -0.000009717 -0.000078818 6 6 -0.000633421 -0.000040613 -0.000223708 7 1 -0.000058393 0.000009709 -0.000078816 8 6 -0.000267678 0.000044754 0.000306282 9 1 -0.000020428 -0.000007145 0.000080143 10 1 -0.000020991 0.000002324 0.000022083 11 6 0.000856329 0.000265320 -0.000099987 12 1 0.000208944 -0.000150788 -0.000342688 13 1 -0.000064363 -0.000154788 0.000336692 14 6 0.000856351 -0.000265239 -0.000099988 15 1 -0.000064376 0.000154778 0.000336691 16 1 0.000208931 0.000150812 -0.000342688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856351 RMS 0.000272098 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188362621 at pt 138 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97626 # 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 -0.741436 1.504738 -0.515749 2 1 0 0.048563 1.108991 -1.168368 3 1 0 -0.800590 2.599972 -0.471280 4 6 0 -1.569100 0.724630 0.183981 5 1 0 -2.339546 1.182388 0.831009 6 6 0 -1.569032 -0.724773 0.183978 7 1 0 -2.339435 -1.182605 0.831006 8 6 0 -0.741298 -1.504802 -0.515756 9 1 0 0.048664 -1.108979 -1.168375 10 1 0 -0.800350 -2.600042 -0.471291 11 6 0 2.200826 0.663267 0.342489 12 1 0 1.497368 1.256049 0.944850 13 1 0 2.898582 1.257204 -0.263769 14 6 0 2.200886 -0.663070 0.342485 15 1 0 2.898696 -1.256941 -0.263775 16 1 0 1.497482 -1.255919 0.944843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098466 0.000000 3 H 1.097731 1.852031 0.000000 4 C 1.335372 2.143226 2.129996 0.000000 5 H 2.114620 3.115439 2.464525 1.105339 0.000000 6 C 2.478962 2.794306 3.474737 1.449402 2.156294 7 H 3.404286 3.866710 4.286244 2.156294 2.364994 8 C 3.009540 2.807436 4.105443 2.478962 3.404286 9 H 2.807436 2.217970 3.868268 2.794306 3.866710 10 H 4.105443 3.868268 5.200014 3.474737 4.286244 11 C 3.178294 2.667131 3.663543 3.773755 4.595989 12 H 2.684667 2.566388 3.015322 3.203834 3.839309 13 H 3.657116 2.993805 3.940807 4.521537 5.351833 14 C 3.754094 3.171021 4.507607 4.020401 4.925433 15 H 4.576126 3.813027 5.348229 4.907984 5.881161 16 H 3.842826 3.486807 4.706850 3.728995 4.547646 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335372 2.114620 0.000000 9 H 2.143226 3.115439 1.098466 0.000000 10 H 2.129996 2.464525 1.097731 1.852031 0.000000 11 C 4.020399 4.925430 3.754091 3.171020 4.507602 12 H 3.728993 4.547642 3.842823 3.486806 4.706845 13 H 4.907982 5.881158 4.576123 3.813026 5.348224 14 C 3.773754 4.595985 3.178291 2.667132 3.663537 15 H 4.521535 5.351830 3.657114 2.993806 3.940802 16 H 3.203832 3.839305 2.684665 2.566390 3.015316 11 12 13 14 15 11 C 0.000000 12 H 1.099583 0.000000 13 H 1.098714 1.850449 0.000000 14 C 1.326338 2.130915 2.131145 0.000000 15 H 2.131145 3.120835 2.514145 1.098714 0.000000 16 H 2.130915 2.511968 3.120835 1.099583 1.850449 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): 4.2935742 2.1158421 1.5467670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9131635511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000403 0.000000 0.000083 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.764088394461E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000286981 -0.000038274 0.000260638 2 1 -0.000021661 0.000005259 0.000066635 3 1 -0.000022512 -0.000001993 0.000019102 4 6 -0.000600175 0.000033659 -0.000200198 5 1 -0.000055360 -0.000007869 -0.000067524 6 6 -0.000600170 -0.000033716 -0.000200196 7 1 -0.000055355 0.000007866 -0.000067525 8 6 -0.000286991 0.000038247 0.000260634 9 1 -0.000021667 -0.000005263 0.000066635 10 1 -0.000022510 0.000001991 0.000019105 11 6 0.000845453 0.000261038 -0.000077263 12 1 0.000221747 -0.000147590 -0.000324768 13 1 -0.000080506 -0.000152868 0.000323378 14 6 0.000845477 -0.000260958 -0.000077264 15 1 -0.000080521 0.000152861 0.000323379 16 1 0.000221733 0.000147610 -0.000324768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845477 RMS 0.000263504 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195549292 at pt 137 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22566 # 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 -0.746839 1.504702 -0.511580 2 1 0 0.048252 1.108895 -1.157962 3 1 0 -0.805968 2.599941 -0.467238 4 6 0 -1.580777 0.724638 0.180664 5 1 0 -2.356774 1.182397 0.821012 6 6 0 -1.580710 -0.724783 0.180661 7 1 0 -2.356662 -1.182616 0.821010 8 6 0 -0.746700 -1.504766 -0.511587 9 1 0 0.048352 -1.108883 -1.157970 10 1 0 -0.805727 -2.600011 -0.467249 11 6 0 2.217072 0.663255 0.341414 12 1 0 1.493100 1.255935 0.919170 13 1 0 2.935690 1.257237 -0.239872 14 6 0 2.217132 -0.663057 0.341410 15 1 0 2.935804 -1.256970 -0.239879 16 1 0 1.493214 -1.255805 0.919163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098472 0.000000 3 H 1.097730 1.852029 0.000000 4 C 1.335348 2.143200 2.129992 0.000000 5 H 2.114610 3.115428 2.464553 1.105333 0.000000 6 C 2.478939 2.794244 3.474736 1.449421 2.156307 7 H 3.404263 3.866648 4.286254 2.156307 2.365013 8 C 3.009468 2.807307 4.105375 2.478939 3.404263 9 H 2.807307 2.217778 3.868120 2.794244 3.866648 10 H 4.105375 3.868120 5.199953 3.474736 4.286254 11 C 3.196936 2.674043 3.680142 3.801745 4.628131 12 H 2.669505 2.534499 3.002365 3.205681 3.851827 13 H 3.700822 3.033512 3.981778 4.567164 5.398264 14 C 3.769867 3.176787 4.521085 4.046684 4.955435 15 H 4.611129 3.844236 5.378505 4.950064 5.923461 16 H 3.832136 3.463260 4.698418 3.730544 4.558165 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335348 2.114610 0.000000 9 H 2.143200 3.115428 1.098472 0.000000 10 H 2.129992 2.464553 1.097730 1.852029 0.000000 11 C 4.046682 4.955431 3.769864 3.176787 4.521080 12 H 3.730542 4.558161 3.832133 3.463260 4.698413 13 H 4.950062 5.923457 4.611126 3.844236 5.378500 14 C 3.801744 4.628127 3.196934 2.674044 3.680136 15 H 4.567163 5.398260 3.700820 3.033513 3.981773 16 H 3.205679 3.851823 2.669503 2.534501 3.002359 11 12 13 14 15 11 C 0.000000 12 H 1.099640 0.000000 13 H 1.098690 1.850526 0.000000 14 C 1.326312 2.130859 2.131136 0.000000 15 H 2.131136 3.120814 2.514206 1.098690 0.000000 16 H 2.130859 2.511740 3.120814 1.099640 1.850526 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): 4.3070920 2.0893422 1.5308774 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7644527639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000402 0.000000 0.000080 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.762670560752E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000303839 -0.000031811 0.000214278 2 1 -0.000022649 0.000003688 0.000054013 3 1 -0.000024006 -0.000001682 0.000015860 4 6 -0.000567499 0.000026762 -0.000176204 5 1 -0.000052536 -0.000006123 -0.000056523 6 6 -0.000567500 -0.000026810 -0.000176203 7 1 -0.000052542 0.000006117 -0.000056521 8 6 -0.000303842 0.000031778 0.000214278 9 1 -0.000022641 -0.000003689 0.000054013 10 1 -0.000024009 0.000001679 0.000015858 11 6 0.000832885 0.000248641 -0.000053564 12 1 0.000226196 -0.000139962 -0.000299219 13 1 -0.000088549 -0.000145945 0.000301360 14 6 0.000832905 -0.000248564 -0.000053567 15 1 -0.000088561 0.000145933 0.000301360 16 1 0.000226185 0.000139986 -0.000299219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832905 RMS 0.000253473 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197068120 at pt 91 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47505 # 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 -0.752899 1.504643 -0.508039 2 1 0 0.046527 1.108754 -1.149004 3 1 0 -0.811946 2.599889 -0.463783 4 6 0 -1.592314 0.724647 0.177587 5 1 0 -2.373104 1.182419 0.812061 6 6 0 -1.592246 -0.724792 0.177585 7 1 0 -2.372993 -1.182639 0.812058 8 6 0 -0.752761 -1.504707 -0.508047 9 1 0 0.046627 -1.108742 -1.149011 10 1 0 -0.811706 -2.599959 -0.463795 11 6 0 2.233842 0.663243 0.340739 12 1 0 1.490881 1.255840 0.894034 13 1 0 2.971797 1.257256 -0.215699 14 6 0 2.233902 -0.663043 0.340736 15 1 0 2.971911 -1.256986 -0.215706 16 1 0 1.490995 -1.255710 0.894027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098474 0.000000 3 H 1.097729 1.852022 0.000000 4 C 1.335325 2.143170 2.129991 0.000000 5 H 2.114606 3.115416 2.464592 1.105327 0.000000 6 C 2.478903 2.794155 3.474726 1.449439 2.156329 7 H 3.404239 3.866565 4.286275 2.156329 2.365058 8 C 3.009350 2.807110 4.105261 2.478903 3.404239 9 H 2.807110 2.217497 3.867897 2.794155 3.866565 10 H 4.105261 3.867897 5.199848 3.474726 4.286275 11 C 3.216986 2.683684 3.697929 3.830124 4.660004 12 H 2.657492 2.506351 2.992181 3.209603 3.865552 13 H 3.744332 3.074136 4.022551 4.611881 5.443331 14 C 3.786854 3.184839 4.535545 4.073355 4.985216 15 H 4.646102 3.876293 5.408752 4.991362 5.964578 16 H 3.823663 3.442551 4.691784 3.733884 4.569733 6 7 8 9 10 6 C 0.000000 7 H 1.105327 0.000000 8 C 1.335325 2.114606 0.000000 9 H 2.143170 3.115416 1.098474 0.000000 10 H 2.129991 2.464592 1.097729 1.852022 0.000000 11 C 4.073354 4.985213 3.786851 3.184839 4.535540 12 H 3.733882 4.569729 3.823661 3.442550 4.691779 13 H 4.991360 5.964575 4.646099 3.876292 5.408748 14 C 3.830123 4.660001 3.216984 2.683685 3.697924 15 H 4.611880 5.443329 3.744330 3.074137 4.022546 16 H 3.209602 3.865549 2.657490 2.506353 2.992176 11 12 13 14 15 11 C 0.000000 12 H 1.099680 0.000000 13 H 1.098660 1.850573 0.000000 14 C 1.326287 2.130805 2.131117 0.000000 15 H 2.131117 3.120780 2.514243 1.098660 0.000000 16 H 2.130805 2.511550 3.120780 1.099680 1.850573 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): 4.3194517 2.0623680 1.5148728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6076462343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000399 0.000000 0.000075 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.761322365334E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000315928 -0.000025883 0.000171122 2 1 -0.000023346 0.000002452 0.000042861 3 1 -0.000025191 -0.000001403 0.000012723 4 6 -0.000535284 0.000020467 -0.000153096 5 1 -0.000049787 -0.000004588 -0.000046476 6 6 -0.000535282 -0.000020518 -0.000153096 7 1 -0.000049784 0.000004586 -0.000046478 8 6 -0.000315935 0.000025854 0.000171120 9 1 -0.000023352 -0.000002455 0.000042860 10 1 -0.000025189 0.000001401 0.000012725 11 6 0.000815850 0.000232861 -0.000031610 12 1 0.000225041 -0.000130707 -0.000272006 13 1 -0.000091351 -0.000136747 0.000276485 14 6 0.000815872 -0.000232785 -0.000031613 15 1 -0.000091364 0.000136739 0.000276485 16 1 0.000225028 0.000130727 -0.000272006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815872 RMS 0.000242731 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194777387 at pt 91 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72444 # OF POINTS ALONG THE PATH = 43 # 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 -0.759554 1.504563 -0.505109 2 1 0 0.043512 1.108577 -1.141439 3 1 0 -0.818481 2.599817 -0.460915 4 6 0 -1.603685 0.724655 0.174763 5 1 0 -2.388561 1.182452 0.804147 6 6 0 -1.603618 -0.724801 0.174760 7 1 0 -2.388449 -1.182673 0.804145 8 6 0 -0.759415 -1.504628 -0.505117 9 1 0 0.043612 -1.108566 -1.141447 10 1 0 -0.818241 -2.599888 -0.460926 11 6 0 2.251050 0.663232 0.340441 12 1 0 1.490508 1.255761 0.869451 13 1 0 3.006911 1.257266 -0.191341 14 6 0 2.251110 -0.663030 0.340438 15 1 0 3.007025 -1.256993 -0.191348 16 1 0 1.490622 -1.255631 0.869444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098470 0.000000 3 H 1.097728 1.852010 0.000000 4 C 1.335305 2.143138 2.129992 0.000000 5 H 2.114609 3.115404 2.464641 1.105320 0.000000 6 C 2.478856 2.794046 3.474709 1.449455 2.156357 7 H 3.404216 3.866466 4.286305 2.156357 2.365125 8 C 3.009191 2.806856 4.105108 2.478856 3.404216 9 H 2.806856 2.217143 3.867612 2.794046 3.866466 10 H 4.105108 3.867613 5.199704 3.474709 4.286305 11 C 3.238291 2.695835 3.716794 3.858783 4.691546 12 H 2.648414 2.481761 2.984592 3.215384 3.880311 13 H 3.787593 3.115530 4.063094 4.655674 5.487049 14 C 3.804932 3.195003 4.550904 4.100313 5.014716 15 H 4.680999 3.909093 5.438947 5.031859 6.004519 16 H 3.817245 3.424509 4.686821 3.738830 4.582202 6 7 8 9 10 6 C 0.000000 7 H 1.105320 0.000000 8 C 1.335305 2.114609 0.000000 9 H 2.143138 3.115404 1.098470 0.000000 10 H 2.129992 2.464641 1.097728 1.852010 0.000000 11 C 4.100311 5.014713 3.804930 3.195003 4.550899 12 H 3.738828 4.582198 3.817242 3.424509 4.686816 13 H 5.031858 6.004515 4.680997 3.909092 5.438942 14 C 3.858781 4.691542 3.238289 2.695836 3.716788 15 H 4.655673 5.487046 3.787591 3.115532 4.063089 16 H 3.215382 3.880307 2.648412 2.481764 2.984586 11 12 13 14 15 11 C 0.000000 12 H 1.099712 0.000000 13 H 1.098633 1.850611 0.000000 14 C 1.326262 2.130759 2.131094 0.000000 15 H 2.131094 3.120745 2.514259 1.098633 0.000000 16 H 2.130759 2.511392 3.120745 1.099712 1.850611 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): 4.3306542 2.0351042 1.4988321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4438558421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000395 0.000000 0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.760040985344E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000322591 -0.000020751 0.000133307 2 1 -0.000023802 0.000001513 0.000033323 3 1 -0.000025919 -0.000001161 0.000009946 4 6 -0.000503369 0.000015147 -0.000131685 5 1 -0.000046974 -0.000003323 -0.000037698 6 6 -0.000503371 -0.000015190 -0.000131686 7 1 -0.000046978 0.000003317 -0.000037698 8 6 -0.000322593 0.000020718 0.000133308 9 1 -0.000023797 -0.000001515 0.000033324 10 1 -0.000025922 0.000001158 0.000009944 11 6 0.000793377 0.000218455 -0.000013100 12 1 0.000222326 -0.000122490 -0.000247919 13 1 -0.000093044 -0.000128153 0.000253828 14 6 0.000793395 -0.000218382 -0.000013102 15 1 -0.000093055 0.000128142 0.000253828 16 1 0.000222316 0.000122514 -0.000247919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793395 RMS 0.000232025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191813272 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97384 # OF POINTS ALONG THE PATH = 44 # 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 -0.766716 1.504468 -0.502748 2 1 0 0.039349 1.108374 -1.135192 3 1 0 -0.825491 2.599730 -0.458592 4 6 0 -1.614861 0.724662 0.172195 5 1 0 -2.403167 1.182494 0.797242 6 6 0 -1.614793 -0.724809 0.172192 7 1 0 -2.403056 -1.182717 0.797238 8 6 0 -0.766578 -1.504534 -0.502755 9 1 0 0.039449 -1.108363 -1.135199 10 1 0 -0.825251 -2.599801 -0.458604 11 6 0 2.268584 0.663221 0.340474 12 1 0 1.491633 1.255693 0.845215 13 1 0 3.041136 1.257270 -0.166699 14 6 0 2.268644 -0.663018 0.340471 15 1 0 3.041250 -1.256993 -0.166706 16 1 0 1.491747 -1.255563 0.845208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098461 0.000000 3 H 1.097726 1.851992 0.000000 4 C 1.335288 2.143106 2.129994 0.000000 5 H 2.114618 3.115393 2.464698 1.105315 0.000000 6 C 2.478801 2.793922 3.474686 1.449471 2.156392 7 H 3.404193 3.866358 4.286341 2.156392 2.365211 8 C 3.009001 2.806561 4.104924 2.478801 3.404193 9 H 2.806561 2.216738 3.867282 2.793922 3.866358 10 H 4.104924 3.867282 5.199531 3.474686 4.286341 11 C 3.260639 2.710211 3.736559 3.887575 4.722662 12 H 2.641786 2.460253 2.979163 3.222616 3.895783 13 H 3.830636 3.157669 4.103438 4.698598 5.529485 14 C 3.823928 3.207050 4.567023 4.127418 5.043845 15 H 4.715845 3.942631 5.469113 5.071605 6.043341 16 H 3.812534 3.408760 4.683244 3.745030 4.595300 6 7 8 9 10 6 C 0.000000 7 H 1.105315 0.000000 8 C 1.335288 2.114618 0.000000 9 H 2.143106 3.115393 1.098461 0.000000 10 H 2.129994 2.464698 1.097726 1.851992 0.000000 11 C 4.127417 5.043842 3.823925 3.207049 4.567018 12 H 3.745028 4.595296 3.812531 3.408760 4.683240 13 H 5.071603 6.043338 4.715843 3.942630 5.469109 14 C 3.887573 4.722659 3.260637 2.710211 3.736554 15 H 4.698597 5.529482 3.830634 3.157670 4.103433 16 H 3.222615 3.895780 2.641784 2.460254 2.979158 11 12 13 14 15 11 C 0.000000 12 H 1.099745 0.000000 13 H 1.098615 1.850657 0.000000 14 C 1.326239 2.130719 2.131072 0.000000 15 H 2.131072 3.120719 2.514263 1.098615 0.000000 16 H 2.130719 2.511256 3.120719 1.099745 1.850657 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): 4.3407657 2.0077737 1.4828488 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2747915510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000388 0.000000 0.000061 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.758822826208E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000324428 -0.000016416 0.000101089 2 1 -0.000024050 0.000000800 0.000025233 3 1 -0.000026203 -0.000000950 0.000007599 4 6 -0.000471700 0.000010840 -0.000112134 5 1 -0.000044051 -0.000002310 -0.000030145 6 6 -0.000471700 -0.000010884 -0.000112134 7 1 -0.000044048 0.000002308 -0.000030145 8 6 -0.000324435 0.000016385 0.000101085 9 1 -0.000024055 -0.000000803 0.000025233 10 1 -0.000026201 0.000000947 0.000007601 11 6 0.000766026 0.000208468 0.000001556 12 1 0.000221412 -0.000116949 -0.000229264 13 1 -0.000097001 -0.000122053 0.000236067 14 6 0.000766046 -0.000208396 0.000001554 15 1 -0.000097012 0.000122044 0.000236068 16 1 0.000221400 0.000116969 -0.000229264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766046 RMS 0.000221858 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191294732 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22326 # OF POINTS ALONG THE PATH = 45 # 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 -0.774304 1.504362 -0.500913 2 1 0 0.034157 1.108156 -1.130199 3 1 0 -0.832893 2.599633 -0.456761 4 6 0 -1.625807 0.724669 0.169888 5 1 0 -2.416934 1.182543 0.791321 6 6 0 -1.625740 -0.724817 0.169885 7 1 0 -2.416822 -1.182767 0.791319 8 6 0 -0.774165 -1.504429 -0.500920 9 1 0 0.034256 -1.108146 -1.130207 10 1 0 -0.832653 -2.599705 -0.456773 11 6 0 2.286331 0.663211 0.340791 12 1 0 1.493899 1.255631 0.821010 13 1 0 3.074601 1.257271 -0.141558 14 6 0 2.286392 -0.663006 0.340788 15 1 0 3.074715 -1.256992 -0.141565 16 1 0 1.494013 -1.255501 0.821003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098448 0.000000 3 H 1.097725 1.851970 0.000000 4 C 1.335273 2.143074 2.129998 0.000000 5 H 2.114632 3.115384 2.464759 1.105309 0.000000 6 C 2.478740 2.793791 3.474659 1.449485 2.156430 7 H 3.404173 3.866246 4.286383 2.156430 2.365310 8 C 3.008791 2.806239 4.104719 2.478740 3.404173 9 H 2.806239 2.216302 3.866924 2.793791 3.866246 10 H 4.104719 3.866924 5.199338 3.474659 4.286383 11 C 3.283822 2.726551 3.757044 3.916352 4.753250 12 H 2.637061 2.441273 2.975400 3.230859 3.911628 13 H 3.873533 3.200617 4.143646 4.740728 5.570709 14 C 3.843670 3.220773 4.583757 4.154533 5.072504 15 H 4.750700 3.976974 5.499300 5.110665 6.081103 16 H 3.809142 3.394885 4.680730 3.752106 4.608736 6 7 8 9 10 6 C 0.000000 7 H 1.105309 0.000000 8 C 1.335273 2.114632 0.000000 9 H 2.143074 3.115383 1.098448 0.000000 10 H 2.129998 2.464759 1.097725 1.851970 0.000000 11 C 4.154531 5.072500 3.843667 3.220774 4.583753 12 H 3.752104 4.608732 3.809140 3.394885 4.680725 13 H 5.110663 6.081100 4.750698 3.976974 5.499296 14 C 3.916350 4.753246 3.283820 2.726552 3.757039 15 H 4.740727 5.570706 3.873531 3.200618 4.143641 16 H 3.230857 3.911624 2.637059 2.441275 2.975394 11 12 13 14 15 11 C 0.000000 12 H 1.099782 0.000000 13 H 1.098607 1.850718 0.000000 14 C 1.326217 2.130687 2.131055 0.000000 15 H 2.131055 3.120706 2.514263 1.098607 0.000000 16 H 2.130687 2.511132 3.120706 1.099782 1.850718 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): 4.3498631 1.9805806 1.4670090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1021941060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000380 0.000000 0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.757664398820E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000322619 -0.000012752 0.000073550 2 1 -0.000024177 0.000000252 0.000018304 3 1 -0.000026130 -0.000000769 0.000005634 4 6 -0.000440302 0.000007418 -0.000094154 5 1 -0.000041002 -0.000001512 -0.000023597 6 6 -0.000440303 -0.000007456 -0.000094154 7 1 -0.000041004 0.000001507 -0.000023596 8 6 -0.000322620 0.000012720 0.000073551 9 1 -0.000024173 -0.000000254 0.000018304 10 1 -0.000026133 0.000000766 0.000005633 11 6 0.000735106 0.000203990 0.000012840 12 1 0.000224160 -0.000114605 -0.000216209 13 1 -0.000105034 -0.000119163 0.000223633 14 6 0.000735124 -0.000203922 0.000012837 15 1 -0.000105045 0.000119151 0.000223633 16 1 0.000224151 0.000114628 -0.000216209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735124 RMS 0.000212509 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195020852 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47269 # OF POINTS ALONG THE PATH = 46 # 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 -0.782252 1.504250 -0.499576 2 1 0 0.028015 1.107932 -1.126432 3 1 0 -0.840618 2.599530 -0.455382 4 6 0 -1.636489 0.724675 0.167853 5 1 0 -2.429848 1.182597 0.786389 6 6 0 -1.636422 -0.724824 0.167850 7 1 0 -2.429737 -1.182822 0.786386 8 6 0 -0.782114 -1.504318 -0.499583 9 1 0 0.028115 -1.107923 -1.126440 10 1 0 -0.840378 -2.599603 -0.455393 11 6 0 2.304194 0.663201 0.341355 12 1 0 1.497008 1.255571 0.796505 13 1 0 3.107411 1.257273 -0.115663 14 6 0 2.304255 -0.662995 0.341351 15 1 0 3.107525 -1.256991 -0.115670 16 1 0 1.497122 -1.255440 0.796498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098430 0.000000 3 H 1.097724 1.851944 0.000000 4 C 1.335260 2.143043 2.130004 0.000000 5 H 2.114649 3.115374 2.464822 1.105305 0.000000 6 C 2.478676 2.793656 3.474630 1.449499 2.156472 7 H 3.404154 3.866132 4.286429 2.156472 2.365418 8 C 3.008568 2.805905 4.104503 2.478676 3.404154 9 H 2.805905 2.215855 3.866552 2.793656 3.866132 10 H 4.104503 3.866552 5.199133 3.474630 4.286429 11 C 3.307670 2.744663 3.778096 3.944980 4.783199 12 H 2.633761 2.424340 2.972868 3.239731 3.927547 13 H 3.916359 3.244478 4.183778 4.782116 5.610750 14 C 3.864018 3.236022 4.600987 4.181529 5.100588 15 H 4.785625 4.012217 5.529557 5.149083 6.117827 16 H 3.806737 3.382524 4.678999 3.759730 4.622253 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335260 2.114649 0.000000 9 H 2.143043 3.115374 1.098430 0.000000 10 H 2.130004 2.464822 1.097724 1.851944 0.000000 11 C 4.181528 5.100585 3.864016 3.236022 4.600982 12 H 3.759728 4.622249 3.806734 3.382523 4.678995 13 H 5.149081 6.117824 4.785623 4.012217 5.529553 14 C 3.944979 4.783195 3.307668 2.744664 3.778091 15 H 4.782114 5.610747 3.916357 3.244479 4.183774 16 H 3.239729 3.927544 2.633759 2.424342 2.972863 11 12 13 14 15 11 C 0.000000 12 H 1.099824 0.000000 13 H 1.098610 1.850797 0.000000 14 C 1.326196 2.130659 2.131044 0.000000 15 H 2.131044 3.120704 2.514264 1.098610 0.000000 16 H 2.130659 2.511011 3.120704 1.099824 1.850797 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): 4.3579988 1.9536888 1.4513841 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9275437809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000371 0.000000 0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.756562479195E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000318326 -0.000009646 0.000049507 2 1 -0.000024258 -0.000000166 0.000012278 3 1 -0.000025815 -0.000000614 0.000003944 4 6 -0.000409253 0.000004691 -0.000077376 5 1 -0.000037832 -0.000000882 -0.000017814 6 6 -0.000409251 -0.000004729 -0.000077374 7 1 -0.000037830 0.000000879 -0.000017813 8 6 -0.000318331 0.000009617 0.000049504 9 1 -0.000024261 0.000000163 0.000012275 10 1 -0.000025814 0.000000611 0.000003946 11 6 0.000701942 0.000204822 0.000021550 12 1 0.000231200 -0.000115304 -0.000207762 13 1 -0.000117655 -0.000119393 0.000215675 14 6 0.000701963 -0.000204756 0.000021548 15 1 -0.000117666 0.000119382 0.000215675 16 1 0.000231188 0.000115325 -0.000207762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701963 RMS 0.000204146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203883989 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72212 # OF POINTS ALONG THE PATH = 47 # 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 -0.790517 1.504137 -0.498727 2 1 0 0.020971 1.107709 -1.123898 3 1 0 -0.848617 2.599425 -0.454433 4 6 0 -1.646867 0.724680 0.166106 5 1 0 -2.441879 1.182653 0.782471 6 6 0 -1.646800 -0.724831 0.166104 7 1 0 -2.441768 -1.182879 0.782470 8 6 0 -0.790378 -1.504205 -0.498734 9 1 0 0.021070 -1.107700 -1.123906 10 1 0 -0.848377 -2.599499 -0.454444 11 6 0 2.322092 0.663192 0.342138 12 1 0 1.500745 1.255508 0.771406 13 1 0 3.139619 1.257279 -0.088766 14 6 0 2.322152 -0.662984 0.342134 15 1 0 3.139733 -1.256994 -0.088773 16 1 0 1.500859 -1.255377 0.771398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098410 0.000000 3 H 1.097723 1.851913 0.000000 4 C 1.335250 2.143013 2.130010 0.000000 5 H 2.114668 3.115363 2.464886 1.105300 0.000000 6 C 2.478612 2.793522 3.474599 1.449511 2.156514 7 H 3.404137 3.866020 4.286477 2.156514 2.365532 8 C 3.008341 2.805568 4.104283 2.478612 3.404137 9 H 2.805568 2.215409 3.866177 2.793522 3.866020 10 H 4.104283 3.866177 5.198925 3.474599 4.286477 11 C 3.332052 2.764420 3.799595 3.973337 4.812396 12 H 2.631527 2.409098 2.971246 3.248943 3.943313 13 H 3.959163 3.289352 4.223872 4.822766 5.649579 14 C 3.884864 3.252698 4.618616 4.208291 5.127989 15 H 4.820660 4.048454 5.559911 5.186862 6.153482 16 H 3.805067 3.371408 4.677842 3.767650 4.635655 6 7 8 9 10 6 C 0.000000 7 H 1.105300 0.000000 8 C 1.335250 2.114668 0.000000 9 H 2.143013 3.115363 1.098410 0.000000 10 H 2.130010 2.464886 1.097723 1.851913 0.000000 11 C 4.208290 5.127985 3.884862 3.252698 4.618612 12 H 3.767648 4.635651 3.805065 3.371409 4.677838 13 H 5.186860 6.153478 4.820658 4.048455 5.559907 14 C 3.973335 4.812392 3.332050 2.764421 3.799590 15 H 4.822765 5.649576 3.959161 3.289354 4.223868 16 H 3.248941 3.943309 2.631525 2.409100 2.971240 11 12 13 14 15 11 C 0.000000 12 H 1.099872 0.000000 13 H 1.098620 1.850893 0.000000 14 C 1.326177 2.130633 2.131041 0.000000 15 H 2.131041 3.120713 2.514272 1.098620 0.000000 16 H 2.130633 2.510885 3.120713 1.099872 1.850893 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): 4.3651888 1.9272239 1.4360323 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7519990196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000360 0.000000 0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.755514030830E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000312482 -0.000007058 0.000027951 2 1 -0.000024403 -0.000000464 0.000006992 3 1 -0.000025337 -0.000000485 0.000002445 4 6 -0.000378586 0.000002542 -0.000061490 5 1 -0.000034517 -0.000000399 -0.000012643 6 6 -0.000378586 -0.000002576 -0.000061489 7 1 -0.000034519 0.000000395 -0.000012642 8 6 -0.000312483 0.000007027 0.000027951 9 1 -0.000024401 0.000000462 0.000006993 10 1 -0.000025339 0.000000483 0.000002443 11 6 0.000667552 0.000210255 0.000028416 12 1 0.000242473 -0.000118614 -0.000202596 13 1 -0.000134697 -0.000122333 0.000210927 14 6 0.000667567 -0.000210194 0.000028412 15 1 -0.000134707 0.000122318 0.000210927 16 1 0.000242465 0.000118640 -0.000202596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667567 RMS 0.000196890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217850137 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97155 # OF POINTS ALONG THE PATH = 48 # 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 -0.799064 1.504023 -0.498368 2 1 0 0.013044 1.107490 -1.122624 3 1 0 -0.856855 2.599321 -0.453912 4 6 0 -1.656901 0.724686 0.164668 5 1 0 -2.452976 1.182711 0.779614 6 6 0 -1.656834 -0.724837 0.164666 7 1 0 -2.452865 -1.182938 0.779611 8 6 0 -0.798926 -1.504092 -0.498376 9 1 0 0.013143 -1.107482 -1.122632 10 1 0 -0.856615 -2.599396 -0.453923 11 6 0 2.339954 0.663185 0.343124 12 1 0 1.504977 1.255441 0.745469 13 1 0 3.171221 1.257290 -0.060655 14 6 0 2.340014 -0.662975 0.343120 15 1 0 3.171335 -1.257002 -0.060662 16 1 0 1.505091 -1.255309 0.745462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098387 0.000000 3 H 1.097722 1.851880 0.000000 4 C 1.335241 2.142983 2.130017 0.000000 5 H 2.114688 3.115353 2.464949 1.105297 0.000000 6 C 2.478548 2.793390 3.474569 1.449522 2.156558 7 H 3.404123 3.865911 4.286527 2.156558 2.365650 8 C 3.008116 2.805235 4.104063 2.478548 3.404123 9 H 2.805235 2.214972 3.865808 2.793390 3.865911 10 H 4.104063 3.865808 5.198717 3.474569 4.286527 11 C 3.356867 2.785739 3.821450 4.001310 4.840724 12 H 2.630120 2.395314 2.970317 3.258298 3.958769 13 H 4.001954 3.335312 4.263930 4.862634 5.687109 14 C 3.906123 3.270741 4.636573 4.234712 5.154594 15 H 4.855813 4.085755 5.590366 5.223957 6.187984 16 H 3.803966 3.361365 4.677121 3.775698 4.648807 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335241 2.114688 0.000000 9 H 2.142983 3.115353 1.098387 0.000000 10 H 2.130017 2.464949 1.097722 1.851880 0.000000 11 C 4.234710 5.154591 3.906121 3.270742 4.636569 12 H 3.775696 4.648803 3.803964 3.361365 4.677117 13 H 5.223956 6.187981 4.855811 4.085755 5.590362 14 C 4.001309 4.840721 3.356865 2.785740 3.821446 15 H 4.862632 5.687106 4.001953 3.335313 4.263926 16 H 3.258296 3.958765 2.630118 2.395316 2.970312 11 12 13 14 15 11 C 0.000000 12 H 1.099925 0.000000 13 H 1.098637 1.851002 0.000000 14 C 1.326159 2.130608 2.131045 0.000000 15 H 2.131045 3.120731 2.514292 1.098637 0.000000 16 H 2.130608 2.510749 3.120731 1.099925 1.851002 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): 4.3714168 1.9012827 1.4210029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5764539480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000348 0.000000 0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.754516169963E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000305665 -0.000005016 0.000008305 2 1 -0.000024702 -0.000000639 0.000002389 3 1 -0.000024761 -0.000000388 0.000001062 4 6 -0.000348317 0.000000941 -0.000046380 5 1 -0.000031018 -0.000000059 -0.000008018 6 6 -0.000348316 -0.000000974 -0.000046379 7 1 -0.000031016 0.000000056 -0.000008016 8 6 -0.000305668 0.000004989 0.000008303 9 1 -0.000024706 0.000000636 0.000002385 10 1 -0.000024759 0.000000386 0.000001064 11 6 0.000632552 0.000219483 0.000033945 12 1 0.000257654 -0.000124078 -0.000199437 13 1 -0.000155740 -0.000127506 0.000208137 14 6 0.000632571 -0.000219424 0.000033941 15 1 -0.000155752 0.000127492 0.000208137 16 1 0.000257642 0.000124101 -0.000199438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632571 RMS 0.000190842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236647031 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22098 # OF POINTS ALONG THE PATH = 49 # 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 -0.807872 1.503912 -0.498510 2 1 0 0.004246 1.107279 -1.122646 3 1 0 -0.865308 2.599218 -0.453827 4 6 0 -1.666549 0.724690 0.163561 5 1 0 -2.463083 1.182770 0.777865 6 6 0 -1.666481 -0.724842 0.163558 7 1 0 -2.462971 -1.182998 0.777864 8 6 0 -0.807734 -1.503982 -0.498518 9 1 0 0.004344 -1.107272 -1.122655 10 1 0 -0.865068 -2.599294 -0.453838 11 6 0 2.357717 0.663177 0.344302 12 1 0 1.509633 1.255366 0.718508 13 1 0 3.202162 1.257308 -0.031158 14 6 0 2.357777 -0.662966 0.344298 15 1 0 3.202276 -1.257018 -0.031166 16 1 0 1.509747 -1.255234 0.718500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098361 0.000000 3 H 1.097721 1.851844 0.000000 4 C 1.335234 2.142955 2.130026 0.000000 5 H 2.114709 3.115342 2.465011 1.105294 0.000000 6 C 2.478486 2.793264 3.474539 1.449533 2.156602 7 H 3.404111 3.865808 4.286578 2.156602 2.365768 8 C 3.007894 2.804912 4.103847 2.478486 3.404111 9 H 2.804912 2.214551 3.865449 2.793263 3.865808 10 H 4.103847 3.865449 5.198512 3.474539 4.286578 11 C 3.382029 2.808557 3.843587 4.028793 4.868066 12 H 2.629398 2.382849 2.969959 3.267678 3.973823 13 H 4.044700 3.382384 4.303916 4.901627 5.723206 14 C 3.927724 3.290107 4.654797 4.260687 5.180291 15 H 4.891056 4.124152 5.620893 5.260280 6.221205 16 H 3.803334 3.352286 4.676755 3.783770 4.661627 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335234 2.114709 0.000000 9 H 2.142955 3.115342 1.098361 0.000000 10 H 2.130026 2.465011 1.097721 1.851844 0.000000 11 C 4.260685 5.180287 3.927722 3.290109 4.654792 12 H 3.783768 4.661623 3.803333 3.352287 4.676751 13 H 5.260278 6.221201 4.891054 4.124153 5.620890 14 C 4.028791 4.868062 3.382027 2.808559 3.843582 15 H 4.901625 5.723202 4.044699 3.382387 4.303911 16 H 3.267675 3.973818 2.629396 2.382851 2.969953 11 12 13 14 15 11 C 0.000000 12 H 1.099983 0.000000 13 H 1.098658 1.851123 0.000000 14 C 1.326143 2.130581 2.131057 0.000000 15 H 2.131057 3.120756 2.514326 1.098658 0.000000 16 H 2.130581 2.510599 3.120757 1.099983 1.851123 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): 4.3766457 1.8759442 1.4063395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4016228216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000334 0.000000 0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.753566237657E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000298172 -0.000003615 -0.000009636 2 1 -0.000025244 -0.000000677 -0.000001521 3 1 -0.000024104 -0.000000325 -0.000000229 4 6 -0.000318438 -0.000000086 -0.000032094 5 1 -0.000027276 0.000000130 -0.000003960 6 6 -0.000318435 0.000000057 -0.000032088 7 1 -0.000027277 -0.000000132 -0.000003960 8 6 -0.000298174 0.000003586 -0.000009638 9 1 -0.000025242 0.000000675 -0.000001519 10 1 -0.000024106 0.000000323 -0.000000231 11 6 0.000597244 0.000231783 0.000038413 12 1 0.000276321 -0.000131277 -0.000197179 13 1 -0.000180329 -0.000134496 0.000206209 14 6 0.000597258 -0.000231727 0.000038407 15 1 -0.000180338 0.000134474 0.000206207 16 1 0.000276313 0.000131308 -0.000197180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597258 RMS 0.000186069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259871885 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47040 # OF POINTS ALONG THE PATH = 50 # 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 -0.816915 1.503804 -0.499162 2 1 0 -0.005412 1.107077 -1.123988 3 1 0 -0.873956 2.599118 -0.454191 4 6 0 -1.675770 0.724695 0.162802 5 1 0 -2.472146 1.182829 0.777267 6 6 0 -1.675702 -0.724848 0.162800 7 1 0 -2.472034 -1.183058 0.777266 8 6 0 -0.816777 -1.503875 -0.499169 9 1 0 -0.005313 -1.107070 -1.123997 10 1 0 -0.873716 -2.599194 -0.454202 11 6 0 2.375320 0.663171 0.345664 12 1 0 1.514696 1.255282 0.690380 13 1 0 3.232341 1.257335 -0.000151 14 6 0 2.375380 -0.662958 0.345659 15 1 0 3.232455 -1.257042 -0.000159 16 1 0 1.514810 -1.255149 0.690373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098334 0.000000 3 H 1.097720 1.851806 0.000000 4 C 1.335230 2.142928 2.130035 0.000000 5 H 2.114730 3.115331 2.465071 1.105292 0.000000 6 C 2.478426 2.793142 3.474511 1.449542 2.156646 7 H 3.404102 3.865710 4.286630 2.156646 2.365887 8 C 3.007678 2.804600 4.103638 2.478426 3.404102 9 H 2.804600 2.214147 3.865102 2.793142 3.865710 10 H 4.103638 3.865102 5.198313 3.474511 4.286630 11 C 3.407457 2.832810 3.865935 4.055682 4.894308 12 H 2.629293 2.371629 2.970117 3.277031 3.988447 13 H 4.087326 3.430543 4.343754 4.939616 5.757699 14 C 3.949598 3.310749 4.673230 4.286121 5.204971 15 H 4.926324 4.163632 5.651436 5.295706 6.252986 16 H 3.803124 3.344113 4.676708 3.791821 4.674088 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335230 2.114730 0.000000 9 H 2.142928 3.115331 1.098334 0.000000 10 H 2.130035 2.465071 1.097720 1.851806 0.000000 11 C 4.286119 5.204967 3.949597 3.310750 4.673226 12 H 3.791819 4.674085 3.803122 3.344114 4.676704 13 H 5.295705 6.252982 4.926323 4.163633 5.651432 14 C 4.055680 4.894304 3.407455 2.832812 3.865930 15 H 4.939614 5.757695 4.087324 3.430545 4.343750 16 H 3.277029 3.988442 2.629291 2.371631 2.970112 11 12 13 14 15 11 C 0.000000 12 H 1.100045 0.000000 13 H 1.098682 1.851254 0.000000 14 C 1.326128 2.130552 2.131077 0.000000 15 H 2.131077 3.120787 2.514378 1.098682 0.000000 16 H 2.130552 2.510430 3.120787 1.100045 1.851254 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): 4.3808314 1.8512751 1.3920817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2281073748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000320 0.000000 0.000006 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.752661961320E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000290081 -0.000002949 -0.000025802 2 1 -0.000026074 -0.000000568 -0.000004676 3 1 -0.000023379 -0.000000304 -0.000001436 4 6 -0.000288922 -0.000000467 -0.000018801 5 1 -0.000023242 0.000000152 -0.000000523 6 6 -0.000288922 0.000000441 -0.000018800 7 1 -0.000023240 -0.000000155 -0.000000522 8 6 -0.000290084 0.000002922 -0.000025803 9 1 -0.000026076 0.000000566 -0.000004679 10 1 -0.000023378 0.000000302 -0.000001434 11 6 0.000561684 0.000246505 0.000041942 12 1 0.000297997 -0.000139848 -0.000194867 13 1 -0.000207980 -0.000142921 0.000204163 14 6 0.000561706 -0.000246452 0.000041940 15 1 -0.000207992 0.000142901 0.000204164 16 1 0.000297984 0.000139876 -0.000194867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561706 RMS 0.000182592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289352293 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.71982 # OF POINTS ALONG THE PATH = 51 # 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 -0.826172 1.503699 -0.500326 2 1 0 -0.015908 1.106883 -1.126655 3 1 0 -0.882778 2.599021 -0.455013 4 6 0 -1.684527 0.724699 0.162407 5 1 0 -2.480119 1.182888 0.777844 6 6 0 -1.684459 -0.724852 0.162405 7 1 0 -2.480007 -1.183118 0.777844 8 6 0 -0.826034 -1.503771 -0.500334 9 1 0 -0.015809 -1.106878 -1.126664 10 1 0 -0.882538 -2.599098 -0.455024 11 6 0 2.392706 0.663165 0.347198 12 1 0 1.520188 1.255186 0.660991 13 1 0 3.261621 1.257372 0.032449 14 6 0 2.392766 -0.662950 0.347194 15 1 0 3.261734 -1.257077 0.032441 16 1 0 1.520302 -1.255053 0.660982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098307 0.000000 3 H 1.097719 1.851767 0.000000 4 C 1.335227 2.142904 2.130046 0.000000 5 H 2.114753 3.115322 2.465131 1.105291 0.000000 6 C 2.478369 2.793026 3.474483 1.449551 2.156690 7 H 3.404096 3.865618 4.286683 2.156690 2.366005 8 C 3.007469 2.804300 4.103434 2.478369 3.404096 9 H 2.804300 2.213761 3.864768 2.793026 3.865618 10 H 4.103434 3.864768 5.198119 3.474483 4.286683 11 C 3.433070 2.858418 3.888429 4.081882 4.919349 12 H 2.629795 2.361623 2.970792 3.286366 4.002667 13 H 4.129719 3.479707 4.383341 4.976445 5.790401 14 C 3.971678 3.332605 4.691821 4.310921 5.228536 15 H 4.961522 4.204135 5.681908 5.330087 6.283147 16 H 3.803326 3.336815 4.676978 3.799858 4.686212 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335227 2.114753 0.000000 9 H 2.142904 3.115322 1.098307 0.000000 10 H 2.130046 2.465131 1.097719 1.851767 0.000000 11 C 4.310919 5.228532 3.971676 3.332607 4.691816 12 H 3.799857 4.686208 3.803325 3.336817 4.676974 13 H 5.330085 6.283143 4.961521 4.204137 5.681905 14 C 4.081880 4.919345 3.433068 2.858420 3.888423 15 H 4.976443 5.790396 4.129717 3.479710 4.383336 16 H 3.286364 4.002662 2.629793 2.361626 2.970786 11 12 13 14 15 11 C 0.000000 12 H 1.100110 0.000000 13 H 1.098709 1.851393 0.000000 14 C 1.326115 2.130518 2.131105 0.000000 15 H 2.131105 3.120821 2.514449 1.098709 0.000000 16 H 2.130518 2.510239 3.120821 1.100110 1.851393 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): 4.3839312 1.8273329 1.3782649 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0564281785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000304 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000145 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.751801672012E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000281287 -0.000003097 -0.000039922 2 1 -0.000027190 -0.000000307 -0.000007008 3 1 -0.000022575 -0.000000325 -0.000002545 4 6 -0.000259775 -0.000000150 -0.000006754 5 1 -0.000018902 0.000000001 0.000002205 6 6 -0.000259775 0.000000125 -0.000006753 7 1 -0.000018902 -0.000000002 0.000002204 8 6 -0.000281286 0.000003071 -0.000039921 9 1 -0.000027190 0.000000304 -0.000007006 10 1 -0.000022576 0.000000324 -0.000002546 11 6 0.000525777 0.000263086 0.000044535 12 1 0.000322169 -0.000149455 -0.000191660 13 1 -0.000238214 -0.000152467 0.000201151 14 6 0.000525796 -0.000263037 0.000044529 15 1 -0.000238227 0.000152443 0.000201151 16 1 0.000322157 0.000149488 -0.000191660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525796 RMS 0.000180379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338623712 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.96924 # OF POINTS ALONG THE PATH = 52 # 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 -0.835616 1.503597 -0.501997 2 1 0 -0.027208 1.106698 -1.130619 3 1 0 -0.891754 2.598927 -0.456298 4 6 0 -1.692792 0.724702 0.162381 5 1 0 -2.486976 1.182946 0.779593 6 6 0 -1.692725 -0.724857 0.162379 7 1 0 -2.486864 -1.183177 0.779592 8 6 0 -0.835478 -1.503670 -0.502005 9 1 0 -0.027109 -1.106693 -1.130628 10 1 0 -0.891514 -2.599005 -0.456309 11 6 0 2.409822 0.663160 0.348894 12 1 0 1.526169 1.255079 0.630281 13 1 0 3.289840 1.257420 0.066679 14 6 0 2.409882 -0.662944 0.348890 15 1 0 3.289954 -1.257122 0.066671 16 1 0 1.526282 -1.254945 0.630273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098279 0.000000 3 H 1.097719 1.851727 0.000000 4 C 1.335226 2.142881 2.130057 0.000000 5 H 2.114777 3.115315 2.465190 1.105290 0.000000 6 C 2.478314 2.792916 3.474457 1.449559 2.156734 7 H 3.404093 3.865533 4.286736 2.156734 2.366123 8 C 3.007267 2.804011 4.103237 2.478314 3.404093 9 H 2.804011 2.213392 3.864447 2.792916 3.865533 10 H 4.103237 3.864447 5.197931 3.474457 4.286736 11 C 3.458788 2.885273 3.911001 4.107313 4.943108 12 H 2.630940 2.352821 2.972025 3.295746 4.016570 13 H 4.171736 3.529738 4.422541 5.011943 5.821117 14 C 3.993891 3.355590 4.710512 4.335007 5.250908 15 H 4.996527 4.245552 5.712205 5.363259 6.311507 16 H 3.803966 3.330380 4.677591 3.807935 4.698069 6 7 8 9 10 6 C 0.000000 7 H 1.105290 0.000000 8 C 1.335226 2.114777 0.000000 9 H 2.142881 3.115315 1.098279 0.000000 10 H 2.130057 2.465190 1.097719 1.851727 0.000000 11 C 4.335005 5.250904 3.993889 3.355592 4.710508 12 H 3.807933 4.698066 3.803964 3.330382 4.677588 13 H 5.363258 6.311503 4.996525 4.245554 5.712201 14 C 4.107311 4.943104 3.458786 2.885275 3.910996 15 H 5.011941 5.821113 4.171734 3.529740 4.422536 16 H 3.295744 4.016565 2.630937 2.352824 2.972019 11 12 13 14 15 11 C 0.000000 12 H 1.100177 0.000000 13 H 1.098737 1.851537 0.000000 14 C 1.326103 2.130479 2.131142 0.000000 15 H 2.131142 3.120857 2.514542 1.098737 0.000000 16 H 2.130479 2.510024 3.120857 1.100177 1.851537 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): 4.3859156 1.8041644 1.3649187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8870317548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000287 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.750984544147E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.63D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000271542 -0.000004072 -0.000051632 2 1 -0.000028520 0.000000097 -0.000008454 3 1 -0.000021679 -0.000000388 -0.000003534 4 6 -0.000231041 0.000000874 0.000003765 5 1 -0.000014299 -0.000000324 0.000004145 6 6 -0.000231039 -0.000000894 0.000003767 7 1 -0.000014299 0.000000323 0.000004147 8 6 -0.000271546 0.000004047 -0.000051633 9 1 -0.000028521 -0.000000099 -0.000008457 10 1 -0.000021678 0.000000386 -0.000003532 11 6 0.000489332 0.000280954 0.000046127 12 1 0.000348212 -0.000159772 -0.000186790 13 1 -0.000270459 -0.000162808 0.000196374 14 6 0.000489354 -0.000280908 0.000046123 15 1 -0.000270472 0.000162781 0.000196375 16 1 0.000348198 0.000159805 -0.000186790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489354 RMS 0.000179327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374464900 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 13.21865 # OF POINTS ALONG THE PATH = 53 # 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 -0.845218 1.503499 -0.504155 2 1 0 -0.039261 1.106520 -1.135818 3 1 0 -0.900863 2.598835 -0.458038 4 6 0 -1.700548 0.724706 0.162719 5 1 0 -2.492715 1.183005 0.782478 6 6 0 -1.700480 -0.724861 0.162717 7 1 0 -2.492602 -1.183236 0.782478 8 6 0 -0.845080 -1.503572 -0.504163 9 1 0 -0.039162 -1.106517 -1.135828 10 1 0 -0.900623 -2.598914 -0.458048 11 6 0 2.426622 0.663156 0.350735 12 1 0 1.532724 1.254959 0.598235 13 1 0 3.316823 1.257478 0.102530 14 6 0 2.426682 -0.662938 0.350731 15 1 0 3.316936 -1.257178 0.102522 16 1 0 1.532837 -1.254824 0.598227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098252 0.000000 3 H 1.097718 1.851688 0.000000 4 C 1.335226 2.142862 2.130069 0.000000 5 H 2.114802 3.115309 2.465248 1.105291 0.000000 6 C 2.478261 2.792812 3.474432 1.449566 2.156778 7 H 3.404092 3.865453 4.286790 2.156778 2.366240 8 C 3.007071 2.803733 4.103046 2.478261 3.404092 9 H 2.803733 2.213037 3.864138 2.792812 3.865453 10 H 4.103046 3.864138 5.197749 3.474432 4.286790 11 C 3.484530 2.913244 3.933590 4.131909 4.965533 12 H 2.632802 2.345232 2.973897 3.305282 4.030295 13 H 4.213214 3.580445 4.461205 5.045937 5.849667 14 C 4.016168 3.379598 4.729252 4.358317 5.272037 15 H 5.031195 4.287728 5.742203 5.395056 6.337892 16 H 3.805094 3.324808 4.678598 3.816148 4.709780 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335226 2.114802 0.000000 9 H 2.142862 3.115309 1.098252 0.000000 10 H 2.130069 2.465248 1.097718 1.851688 0.000000 11 C 4.358315 5.272032 4.016167 3.379601 4.729248 12 H 3.816146 4.709776 3.805093 3.324811 4.678595 13 H 5.395055 6.337888 5.031194 4.287731 5.742200 14 C 4.131906 4.965528 3.484528 2.913247 3.933584 15 H 5.045934 5.849662 4.213212 3.580448 4.461200 16 H 3.305280 4.030290 2.632799 2.345234 2.973891 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.098764 1.851685 0.000000 14 C 1.326093 2.130434 2.131185 0.000000 15 H 2.131185 3.120894 2.514656 1.098764 0.000000 16 H 2.130434 2.509783 3.120894 1.100246 1.851685 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): 4.3867721 1.7818031 1.3520644 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7202724854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000269 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.750210823106E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000260508 -0.000005809 -0.000060544 2 1 -0.000029935 0.000000617 -0.000009011 3 1 -0.000020661 -0.000000485 -0.000004359 4 6 -0.000202841 0.000002556 0.000012462 5 1 -0.000009524 -0.000000802 0.000005268 6 6 -0.000202839 -0.000002576 0.000012464 7 1 -0.000009523 0.000000802 0.000005268 8 6 -0.000260509 0.000005785 -0.000060544 9 1 -0.000029936 -0.000000621 -0.000009009 10 1 -0.000020662 0.000000483 -0.000004360 11 6 0.000452116 0.000299561 0.000046635 12 1 0.000375430 -0.000170474 -0.000179581 13 1 -0.000304074 -0.000173636 0.000189131 14 6 0.000452137 -0.000299519 0.000046631 15 1 -0.000304088 0.000173606 0.000189130 16 1 0.000375417 0.000170511 -0.000179581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452137 RMS 0.000179277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000568 at pt 23 Maximum DWI gradient std dev = 0.413195508 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.46805 # OF POINTS ALONG THE PATH = 54 # 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 -0.854949 1.503403 -0.506769 2 1 0 -0.052000 1.106349 -1.142158 3 1 0 -0.910085 2.598746 -0.460215 4 6 0 -1.707788 0.724709 0.163406 5 1 0 -2.497355 1.183063 0.786436 6 6 0 -1.707720 -0.724865 0.163404 7 1 0 -2.497242 -1.183294 0.786436 8 6 0 -0.854811 -1.503478 -0.506776 9 1 0 -0.051901 -1.106347 -1.142168 10 1 0 -0.909845 -2.598826 -0.460225 11 6 0 2.443071 0.663152 0.352703 12 1 0 1.539966 1.254826 0.564870 13 1 0 3.342389 1.257547 0.139952 14 6 0 2.443131 -0.662933 0.352699 15 1 0 3.342503 -1.257245 0.139944 16 1 0 1.540079 -1.254690 0.564861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098225 0.000000 3 H 1.097717 1.851650 0.000000 4 C 1.335228 2.142844 2.130082 0.000000 5 H 2.114827 3.115305 2.465304 1.105292 0.000000 6 C 2.478211 2.792713 3.474408 1.449573 2.156821 7 H 3.404093 3.865379 4.286844 2.156821 2.366357 8 C 3.006881 2.803464 4.102860 2.478211 3.404093 9 H 2.803464 2.212696 3.863839 2.792713 3.865379 10 H 4.102860 3.863839 5.197571 3.474408 4.286844 11 C 3.510221 2.942179 3.956137 4.155629 4.986606 12 H 2.635491 2.338877 2.976519 3.315132 4.044033 13 H 4.253979 3.631603 4.499172 5.078262 5.875891 14 C 4.038444 3.404502 4.747993 4.380811 5.291902 15 H 5.065374 4.330474 5.771772 5.425322 6.362153 16 H 3.806787 3.320111 4.680070 3.824634 4.721505 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335228 2.114827 0.000000 9 H 2.142844 3.115305 1.098225 0.000000 10 H 2.130082 2.465304 1.097717 1.851650 0.000000 11 C 4.380810 5.291898 4.038442 3.404505 4.747989 12 H 3.824633 4.721501 3.806786 3.320114 4.680067 13 H 5.425321 6.362149 5.065373 4.330477 5.771769 14 C 4.155627 4.986601 3.510219 2.942181 3.956132 15 H 5.078260 5.875886 4.253977 3.631605 4.499167 16 H 3.315129 4.044027 2.635489 2.338879 2.976513 11 12 13 14 15 11 C 0.000000 12 H 1.100315 0.000000 13 H 1.098791 1.851835 0.000000 14 C 1.326084 2.130381 2.131236 0.000000 15 H 2.131236 3.120930 2.514792 1.098791 0.000000 16 H 2.130381 2.509516 3.120930 1.100315 1.851835 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): 4.3865073 1.7602669 1.3397135 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5563874822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000252 0.000000 -0.000035 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.749482001301E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000247773 -0.000008163 -0.000066306 2 1 -0.000031245 0.000001219 -0.000008691 3 1 -0.000019505 -0.000000608 -0.000004993 4 6 -0.000175344 0.000004787 0.000019099 5 1 -0.000004727 -0.000001402 0.000005565 6 6 -0.000175341 -0.000004803 0.000019102 7 1 -0.000004727 0.000001401 0.000005566 8 6 -0.000247775 0.000008140 -0.000066308 9 1 -0.000031247 -0.000001222 -0.000008694 10 1 -0.000019504 0.000000606 -0.000004991 11 6 0.000413884 0.000318375 0.000045978 12 1 0.000403053 -0.000181251 -0.000169459 13 1 -0.000338341 -0.000184648 0.000178808 14 6 0.000413910 -0.000318336 0.000045974 15 1 -0.000338356 0.000184615 0.000178809 16 1 0.000403037 0.000181291 -0.000169459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413910 RMS 0.000180028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454657529 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 13.71745 # OF POINTS ALONG THE PATH = 55 # 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 -0.864779 1.503311 -0.509795 2 1 0 -0.065347 1.106184 -1.149515 3 1 0 -0.919402 2.598659 -0.462802 4 6 0 -1.714520 0.724711 0.164420 5 1 0 -2.500946 1.183120 0.791373 6 6 0 -1.714453 -0.724868 0.164418 7 1 0 -2.500833 -1.183352 0.791373 8 6 0 -0.864641 -1.503386 -0.509803 9 1 0 -0.065249 -1.106183 -1.149525 10 1 0 -0.919161 -2.598740 -0.462812 11 6 0 2.459149 0.663149 0.354778 12 1 0 1.548026 1.254681 0.530238 13 1 0 3.366366 1.257626 0.178854 14 6 0 2.459208 -0.662928 0.354773 15 1 0 3.366480 -1.257322 0.178845 16 1 0 1.548139 -1.254544 0.530229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098200 0.000000 3 H 1.097716 1.851612 0.000000 4 C 1.335231 2.142830 2.130094 0.000000 5 H 2.114853 3.115303 2.465358 1.105294 0.000000 6 C 2.478162 2.792619 3.474384 1.449579 2.156864 7 H 3.404096 3.865309 4.286897 2.156865 2.366472 8 C 3.006696 2.803205 4.102680 2.478162 3.404096 9 H 2.803205 2.212367 3.863550 2.792619 3.865309 10 H 4.102680 3.863550 5.197399 3.474384 4.286897 11 C 3.535796 2.971911 3.978597 4.178461 5.006349 12 H 2.639150 2.333794 2.980034 3.325492 4.058015 13 H 4.293855 3.682954 4.536287 5.108778 5.899668 14 C 4.060660 3.430163 4.766695 4.402475 5.310522 15 H 5.098908 4.373572 5.800783 5.453918 6.384171 16 H 3.809145 3.316310 4.682098 3.833564 4.733444 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335231 2.114853 0.000000 9 H 2.142830 3.115303 1.098200 0.000000 10 H 2.130094 2.465358 1.097716 1.851612 0.000000 11 C 4.402474 5.310518 4.060659 3.430167 4.766692 12 H 3.833563 4.733440 3.809145 3.316315 4.682095 13 H 5.453917 6.384166 5.098908 4.373576 5.800779 14 C 4.178459 5.006343 3.535794 2.971914 3.978592 15 H 5.108775 5.899663 4.293852 3.682957 4.536281 16 H 3.325489 4.058009 2.639147 2.333797 2.980028 11 12 13 14 15 11 C 0.000000 12 H 1.100382 0.000000 13 H 1.098816 1.851983 0.000000 14 C 1.326077 2.130321 2.131293 0.000000 15 H 2.131293 3.120963 2.514948 1.098816 0.000000 16 H 2.130321 2.509225 3.120963 1.100382 1.851983 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): 4.3851468 1.7395548 1.3278653 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3954696540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000235 0.000000 -0.000044 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.748800917376E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000232896 -0.000010926 -0.000068630 2 1 -0.000032227 0.000001852 -0.000007565 3 1 -0.000018177 -0.000000743 -0.000005388 4 6 -0.000148799 0.000007397 0.000023476 5 1 -0.000000101 -0.000002074 0.000005072 6 6 -0.000148798 -0.000007412 0.000023477 7 1 -0.000000099 0.000002075 0.000005071 8 6 -0.000232898 0.000010905 -0.000068629 9 1 -0.000032229 -0.000001857 -0.000007562 10 1 -0.000018178 0.000000742 -0.000005389 11 6 0.000374421 0.000336866 0.000044082 12 1 0.000430232 -0.000191797 -0.000155969 13 1 -0.000372448 -0.000195540 0.000164923 14 6 0.000374443 -0.000336831 0.000044077 15 1 -0.000372464 0.000195502 0.000164923 16 1 0.000430218 0.000191840 -0.000155968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430232 RMS 0.000181347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000654 at pt 25 Maximum DWI gradient std dev = 0.498529833 at pt 120 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.864554 1.503312 -0.509717 2 1 0 -0.065181 1.106180 -1.149486 3 1 0 -0.919138 2.598660 -0.462685 4 6 0 -1.714291 0.724712 0.164483 5 1 0 -2.500692 1.183120 0.791449 6 6 0 -1.714223 -0.724868 0.164481 7 1 0 -2.500579 -1.183352 0.791448 8 6 0 -0.864417 -1.503388 -0.509724 9 1 0 -0.065083 -1.106179 -1.149496 10 1 0 -0.918898 -2.598741 -0.462695 11 6 0 2.458709 0.663149 0.354635 12 1 0 1.547939 1.254685 0.527907 13 1 0 3.365595 1.257614 0.180970 14 6 0 2.458769 -0.662929 0.354631 15 1 0 3.365709 -1.257310 0.180961 16 1 0 1.548052 -1.254548 0.527898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098188 0.000000 3 H 1.097715 1.851604 0.000000 4 C 1.335222 2.142802 2.130092 0.000000 5 H 2.114828 3.115263 2.465343 1.105283 0.000000 6 C 2.478158 2.792595 3.474383 1.449580 2.156858 7 H 3.404081 3.865274 4.286889 2.156858 2.366471 8 C 3.006700 2.803198 4.102683 2.478158 3.404081 9 H 2.803198 2.212359 3.863542 2.792595 3.865274 10 H 4.102683 3.863542 5.197402 3.474383 4.286889 11 C 3.535118 2.971309 3.977948 4.177783 5.005680 12 H 2.637916 2.331921 2.978928 3.324919 4.057830 13 H 4.293202 3.682835 4.535597 5.107788 5.898437 14 C 4.060071 3.429640 4.766154 4.401832 5.309892 15 H 5.098353 4.373463 5.800233 5.452988 6.383028 16 H 3.808294 3.314992 4.681399 3.833069 4.733287 6 7 8 9 10 6 C 0.000000 7 H 1.105283 0.000000 8 C 1.335222 2.114828 0.000000 9 H 2.142802 3.115263 1.098188 0.000000 10 H 2.130092 2.465343 1.097715 1.851604 0.000000 11 C 4.401831 5.309888 4.060070 3.429644 4.766150 12 H 3.833068 4.733283 3.808294 3.314996 4.681396 13 H 5.452986 6.383024 5.098352 4.373467 5.800230 14 C 4.177781 5.005674 3.535116 2.971312 3.977943 15 H 5.107785 5.898431 4.293200 3.682837 4.535591 16 H 3.324916 4.057824 2.637913 2.331924 2.978922 11 12 13 14 15 11 C 0.000000 12 H 1.099746 0.000000 13 H 1.098176 1.850473 0.000000 14 C 1.326078 2.129995 2.130957 0.000000 15 H 2.130957 3.120061 2.514924 1.098176 0.000000 16 H 2.129995 2.509233 3.120061 1.099746 1.850473 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): 4.3853655 1.7401663 1.3282007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4045292718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.748787321110E-01 A.U. after 8 cycles NFock= 7 Conv=0.69D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000234323 -0.000002177 -0.000076091 2 1 -0.000027224 -0.000000323 -0.000015596 3 1 -0.000018636 -0.000000172 -0.000005505 4 6 -0.000153719 0.000000075 0.000027941 5 1 -0.000006103 0.000000110 0.000010772 6 6 -0.000153712 -0.000000090 0.000027950 7 1 -0.000006099 -0.000000111 0.000010776 8 6 -0.000234328 0.000002156 -0.000076096 9 1 -0.000027228 0.000000321 -0.000015601 10 1 -0.000018633 0.000000170 -0.000005501 11 6 0.000376979 0.000000790 0.000049774 12 1 0.000018455 -0.000000815 -0.000072664 13 1 0.000044572 -0.000000419 0.000081371 14 6 0.000376975 -0.000000754 0.000049767 15 1 0.000044571 0.000000422 0.000081370 16 1 0.000018453 0.000000818 -0.000072666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376979 RMS 0.000101128 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007022433 Magnitude of analytic gradient = 0.0007006382 Magnitude of difference = 0.0000055964 Angle between gradients (degrees)= 0.4379 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795638812 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.96683 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 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 -0.874651 1.503221 -0.513137 2 1 0 -0.079154 1.106025 -1.157660 3 1 0 -0.928761 2.598575 -0.465713 4 6 0 -1.720778 0.724714 0.165719 5 1 0 -2.503607 1.183177 0.797121 6 6 0 -1.720710 -0.724871 0.165718 7 1 0 -2.503492 -1.183409 0.797124 8 6 0 -0.874513 -1.503297 -0.513145 9 1 0 -0.079058 -1.106025 -1.157672 10 1 0 -0.928520 -2.598656 -0.465722 11 6 0 2.474824 0.663147 0.356899 12 1 0 1.557011 1.254529 0.494212 13 1 0 3.388594 1.257713 0.219260 14 6 0 2.474883 -0.662924 0.356894 15 1 0 3.388707 -1.257408 0.219250 16 1 0 1.557123 -1.254390 0.494202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098175 0.000000 3 H 1.097715 1.851575 0.000000 4 C 1.335234 2.142816 2.130106 0.000000 5 H 2.114877 3.115300 2.465408 1.105295 0.000000 6 C 2.478115 2.792528 3.474360 1.449585 2.156906 7 H 3.404098 3.865242 4.286949 2.156906 2.366586 8 C 3.006518 2.802955 4.102505 2.478115 3.404098 9 H 2.802955 2.212050 3.863271 2.792528 3.865242 10 H 4.102505 3.863271 5.197231 3.474360 4.286949 11 C 3.561133 3.002138 4.000870 4.200407 5.024838 12 H 2.643781 2.329757 2.984456 3.336542 4.072525 13 H 4.332659 3.734193 4.572380 5.137377 5.920939 14 C 4.082709 3.456322 4.785275 4.423309 5.327969 15 H 5.131635 4.416758 5.829092 5.480740 6.403886 16 H 3.812174 3.313247 4.684698 3.843096 4.745842 6 7 8 9 10 6 C 0.000000 7 H 1.105295 0.000000 8 C 1.335234 2.114877 0.000000 9 H 2.142816 3.115300 1.098175 0.000000 10 H 2.130106 2.465408 1.097715 1.851575 0.000000 11 C 4.423307 5.327963 4.082709 3.456329 4.785271 12 H 3.843096 4.745838 3.812175 3.313255 4.684696 13 H 5.480739 6.403880 5.131635 4.416765 5.829088 14 C 4.200403 5.024830 3.561130 3.002143 4.000864 15 H 5.137373 5.920930 4.332656 3.734197 4.572372 16 H 3.336537 4.072516 2.643777 2.329762 2.984448 11 12 13 14 15 11 C 0.000000 12 H 1.100440 0.000000 13 H 1.098832 1.852109 0.000000 14 C 1.326071 2.130252 2.131352 0.000000 15 H 2.131352 3.120984 2.515121 1.098832 0.000000 16 H 2.130252 2.508919 3.120984 1.100440 1.852109 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): 4.3828140 1.7196833 1.3165210 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2379872118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000225 0.000000 -0.000051 Rot= 1.000000 0.000000 0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.748171320901E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000216077 -0.000013500 -0.000068227 2 1 -0.000032476 0.000002370 -0.000006132 3 1 -0.000016718 -0.000000848 -0.000005554 4 6 -0.000123672 0.000009886 0.000025857 5 1 0.000003955 -0.000002681 0.000004172 6 6 -0.000123665 -0.000009905 0.000025861 7 1 0.000003963 0.000002687 0.000004165 8 6 -0.000216077 0.000013485 -0.000068225 9 1 -0.000032484 -0.000002377 -0.000006121 10 1 -0.000016720 0.000000848 -0.000005558 11 6 0.000334183 0.000351544 0.000041516 12 1 0.000451854 -0.000200083 -0.000137648 13 1 -0.000401049 -0.000204156 0.000146018 14 6 0.000334193 -0.000351513 0.000041508 15 1 -0.000401058 0.000204109 0.000146017 16 1 0.000451848 0.000200136 -0.000137649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451854 RMS 0.000181775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000760 at pt 34 Maximum DWI gradient std dev = 0.519132371 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.874398 1.503222 -0.513029 2 1 0 -0.078937 1.106020 -1.157565 3 1 0 -0.928472 2.598575 -0.465569 4 6 0 -1.720543 0.724714 0.165779 5 1 0 -2.503368 1.183177 0.797161 6 6 0 -1.720475 -0.724871 0.165778 7 1 0 -2.503253 -1.183409 0.797162 8 6 0 -0.874260 -1.503298 -0.513037 9 1 0 -0.078840 -1.106020 -1.157577 10 1 0 -0.928231 -2.598657 -0.465579 11 6 0 2.474351 0.663147 0.356730 12 1 0 1.557003 1.254534 0.491796 13 1 0 3.387676 1.257700 0.221409 14 6 0 2.474410 -0.662925 0.356725 15 1 0 3.387788 -1.257395 0.221400 16 1 0 1.557115 -1.254395 0.491787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098160 0.000000 3 H 1.097713 1.851564 0.000000 4 C 1.335222 2.142780 2.130102 0.000000 5 H 2.114845 3.115248 2.465388 1.105281 0.000000 6 C 2.478109 2.792498 3.474358 1.449585 2.156899 7 H 3.404080 3.865198 4.286937 2.156899 2.366586 8 C 3.006521 2.802945 4.102506 2.478109 3.404080 9 H 2.802945 2.212040 3.863259 2.792498 3.865198 10 H 4.102506 3.863259 5.197232 3.474358 4.286937 11 C 3.560383 3.001417 4.000157 4.199689 5.024151 12 H 2.642580 2.327821 2.983384 3.336061 4.072463 13 H 4.331853 3.733896 4.571544 5.136250 5.919581 14 C 4.082056 3.455694 4.784679 4.422627 5.327321 15 H 5.130947 4.416498 5.828424 5.479680 6.402625 16 H 3.811347 3.311886 4.684021 3.842681 4.745791 6 7 8 9 10 6 C 0.000000 7 H 1.105281 0.000000 8 C 1.335222 2.114845 0.000000 9 H 2.142780 3.115248 1.098160 0.000000 10 H 2.130102 2.465388 1.097713 1.851564 0.000000 11 C 4.422626 5.327316 4.082055 3.455700 4.784675 12 H 3.842681 4.745787 3.811348 3.311892 4.684019 13 H 5.479679 6.402620 5.130947 4.416504 5.828421 14 C 4.199685 5.024144 3.560380 3.001421 4.000151 15 H 5.136246 5.919573 4.331850 3.733899 4.571537 16 H 3.336057 4.072455 2.642577 2.327825 2.983377 11 12 13 14 15 11 C 0.000000 12 H 1.099776 0.000000 13 H 1.098165 1.850535 0.000000 14 C 1.326072 2.129912 2.131000 0.000000 15 H 2.131000 3.120044 2.515095 1.098165 0.000000 16 H 2.129912 2.508928 3.120044 1.099776 1.850535 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): 4.3830605 1.7203326 1.3168789 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2475662482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.748156736256E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000216086 -0.000002319 -0.000076649 2 1 -0.000025442 -0.000000477 -0.000016032 3 1 -0.000017214 0.000000418 -0.000005644 4 6 -0.000130280 0.000000070 0.000031686 5 1 -0.000003838 0.000000091 0.000011330 6 6 -0.000130276 -0.000000083 0.000031691 7 1 -0.000003834 -0.000000093 0.000011334 8 6 -0.000216088 0.000002301 -0.000076651 9 1 -0.000025449 0.000000475 -0.000016039 10 1 -0.000017210 -0.000000420 -0.000005639 11 6 0.000336843 0.000001477 0.000047036 12 1 0.000019451 -0.000001055 -0.000069076 13 1 0.000036570 -0.000000821 0.000077354 14 6 0.000336837 -0.000001445 0.000047026 15 1 0.000036569 0.000000822 0.000077352 16 1 0.000019449 0.000001058 -0.000069079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336843 RMS 0.000091304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000153 Magnitude of corrector gradient = 0.0006344017 Magnitude of analytic gradient = 0.0006325739 Magnitude of difference = 0.0000061989 Angle between gradients (degrees)= 0.5357 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000820 at pt 128 Maximum DWI gradient std dev = 0.858023705 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 14.21620 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 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 -0.884580 1.503134 -0.516782 2 1 0 -0.093392 1.105874 -1.166507 3 1 0 -0.938200 2.598494 -0.468954 4 6 0 -1.726596 0.724716 0.167275 5 1 0 -2.505400 1.183233 0.803599 6 6 0 -1.726526 -0.724874 0.167275 7 1 0 -2.505282 -1.183465 0.803605 8 6 0 -0.884442 -1.503211 -0.516790 9 1 0 -0.093298 -1.105875 -1.166522 10 1 0 -0.937958 -2.598576 -0.468962 11 6 0 2.490147 0.663145 0.359081 12 1 0 1.567150 1.254366 0.457206 13 1 0 3.408939 1.257807 0.260772 14 6 0 2.490206 -0.662921 0.359075 15 1 0 3.409050 -1.257501 0.260761 16 1 0 1.567261 -1.254224 0.457195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098151 0.000000 3 H 1.097714 1.851539 0.000000 4 C 1.335238 2.142804 2.130117 0.000000 5 H 2.114900 3.115298 2.465455 1.105297 0.000000 6 C 2.478070 2.792443 3.474337 1.449590 2.156947 7 H 3.404102 3.865181 4.286999 2.156947 2.366697 8 C 3.006345 2.802716 4.102336 2.478070 3.404102 9 H 2.802716 2.211749 3.863005 2.792443 3.865181 10 H 4.102336 3.863005 5.197070 3.474337 4.286999 11 C 3.586293 3.032837 4.023031 4.221552 5.042180 12 H 2.649815 2.327207 2.990189 3.348634 4.087874 13 H 4.370249 3.785040 4.607337 5.163975 5.939665 14 C 4.104644 3.482960 4.803793 4.443393 5.344339 15 H 5.163423 4.459791 5.856600 5.505704 6.421259 16 H 3.816174 3.311229 4.688126 3.853537 4.758966 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335238 2.114900 0.000000 9 H 2.142804 3.115298 1.098151 0.000000 10 H 2.130117 2.465455 1.097714 1.851539 0.000000 11 C 4.443391 5.344332 4.104644 3.482971 4.803788 12 H 3.853538 4.758961 3.816177 3.311241 4.688125 13 H 5.505703 6.421252 5.163424 4.459801 5.856596 14 C 4.221547 5.042169 3.586290 3.032845 4.023023 15 H 5.163969 5.939654 4.370245 3.785045 4.607326 16 H 3.348627 4.087862 2.649810 2.327213 2.990179 11 12 13 14 15 11 C 0.000000 12 H 1.100497 0.000000 13 H 1.098848 1.852238 0.000000 14 C 1.326066 2.130176 2.131415 0.000000 15 H 2.131415 3.121003 2.515308 1.098848 0.000000 16 H 2.130176 2.508590 3.121003 1.100497 1.852238 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): 4.3794799 1.7005574 1.3056310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0829590581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000210 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.747599395871E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000196213 -0.000016314 -0.000063691 2 1 -0.000032174 0.000002907 -0.000003812 3 1 -0.000015025 -0.000000967 -0.000005430 4 6 -0.000099918 0.000012631 0.000025569 5 1 0.000007630 -0.000003338 0.000002406 6 6 -0.000099906 -0.000012651 0.000025575 7 1 0.000007640 0.000003345 0.000002395 8 6 -0.000196214 0.000016303 -0.000063691 9 1 -0.000032184 -0.000002916 -0.000003796 10 1 -0.000015027 0.000000967 -0.000005434 11 6 0.000292256 0.000366185 0.000037418 12 1 0.000473286 -0.000208346 -0.000116281 13 1 -0.000429844 -0.000212905 0.000123824 14 6 0.000292255 -0.000366158 0.000037408 15 1 -0.000429848 0.000212849 0.000123822 16 1 0.000473286 0.000208407 -0.000116282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473286 RMS 0.000182832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 161 Maximum DWI gradient std dev = 0.577640847 at pt 167 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.884280 1.503135 -0.516643 2 1 0 -0.093113 1.105867 -1.166359 3 1 0 -0.937859 2.598495 -0.468776 4 6 0 -1.726333 0.724716 0.167336 5 1 0 -2.505150 1.183232 0.803613 6 6 0 -1.726265 -0.724874 0.167335 7 1 0 -2.505034 -1.183465 0.803617 8 6 0 -0.884142 -1.503212 -0.516651 9 1 0 -0.093018 -1.105868 -1.166372 10 1 0 -0.937618 -2.598577 -0.468785 11 6 0 2.489602 0.663145 0.358880 12 1 0 1.567174 1.254373 0.454514 13 1 0 3.407844 1.257792 0.263141 14 6 0 2.489660 -0.662921 0.358874 15 1 0 3.407956 -1.257486 0.263130 16 1 0 1.567285 -1.254232 0.454504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098134 0.000000 3 H 1.097713 1.851528 0.000000 4 C 1.335222 2.142761 2.130111 0.000000 5 H 2.114860 3.115236 2.465429 1.105279 0.000000 6 C 2.478062 2.792407 3.474334 1.449590 2.156938 7 H 3.404078 3.865127 4.286984 2.156938 2.366697 8 C 3.006348 2.802703 4.102338 2.478062 3.404078 9 H 2.802703 2.211735 3.862991 2.792407 3.865127 10 H 4.102338 3.862991 5.197071 3.474334 4.286984 11 C 3.585415 3.031959 4.022198 4.220733 5.041411 12 H 2.648519 2.325046 2.989033 3.348163 4.087879 13 H 4.369277 3.784608 4.606335 5.162667 5.938112 14 C 4.103877 3.482193 4.803096 4.442615 5.343614 15 H 5.162592 4.459413 5.855799 5.504473 6.419817 16 H 3.815281 3.309711 4.687398 3.853132 4.758975 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.335222 2.114860 0.000000 9 H 2.142761 3.115236 1.098134 0.000000 10 H 2.130111 2.465429 1.097713 1.851528 0.000000 11 C 4.442614 5.343607 4.103877 3.482202 4.803092 12 H 3.853133 4.758971 3.815284 3.309721 4.687397 13 H 5.504473 6.419811 5.162593 4.459421 5.855795 14 C 4.220729 5.041402 3.585412 3.031965 4.022191 15 H 5.162661 5.938101 4.369273 3.784612 4.606325 16 H 3.348157 4.087868 2.648514 2.325050 2.989024 11 12 13 14 15 11 C 0.000000 12 H 1.099805 0.000000 13 H 1.098153 1.850595 0.000000 14 C 1.326067 2.129824 2.131048 0.000000 15 H 2.131048 3.120023 2.515278 1.098153 0.000000 16 H 2.129824 2.508606 3.120023 1.099805 1.850595 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): 4.3797570 1.7012918 1.3060390 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0935166254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.747583429522E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000194360 -0.000001668 -0.000074377 2 1 -0.000023805 -0.000000237 -0.000015158 3 1 -0.000015517 -0.000000132 -0.000005589 4 6 -0.000108397 0.000000066 0.000033120 5 1 -0.000002066 0.000000081 0.000011272 6 6 -0.000108398 -0.000000077 0.000033120 7 1 -0.000002064 -0.000000082 0.000011274 8 6 -0.000194361 0.000001651 -0.000074377 9 1 -0.000023807 0.000000235 -0.000015161 10 1 -0.000015514 0.000000130 -0.000005587 11 6 0.000294958 0.000001395 0.000043149 12 1 0.000020025 -0.000001124 -0.000064116 13 1 0.000029166 -0.000000788 0.000071703 14 6 0.000294952 -0.000001367 0.000043143 15 1 0.000029164 0.000000789 0.000071702 16 1 0.000020024 0.000001127 -0.000064117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294958 RMS 0.000080810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000210 Magnitude of corrector gradient = 0.0005622323 Magnitude of analytic gradient = 0.0005598667 Magnitude of difference = 0.0000080462 Angle between gradients (degrees)= 0.7854 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000719 at pt 151 Maximum DWI gradient std dev = 0.930550279 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.46555 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 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 -0.894539 1.503052 -0.520665 2 1 0 -0.107955 1.105733 -1.175881 3 1 0 -0.947701 2.598417 -0.472470 4 6 0 -1.732018 0.724718 0.169042 5 1 0 -2.506442 1.183286 0.810654 6 6 0 -1.731948 -0.724876 0.169042 7 1 0 -2.506323 -1.183519 0.810660 8 6 0 -0.894402 -1.503130 -0.520673 9 1 0 -0.107861 -1.105736 -1.175896 10 1 0 -0.947459 -2.598500 -0.472478 11 6 0 2.505133 0.663144 0.361302 12 1 0 1.578576 1.254195 0.419278 13 1 0 3.427299 1.257907 0.303295 14 6 0 2.505191 -0.662918 0.361296 15 1 0 3.427410 -1.257600 0.303283 16 1 0 1.578686 -1.254051 0.419266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098128 0.000000 3 H 1.097713 1.851504 0.000000 4 C 1.335241 2.142795 2.130126 0.000000 5 H 2.114921 3.115297 2.465497 1.105298 0.000000 6 C 2.478026 2.792365 3.474314 1.449594 2.156986 7 H 3.404106 3.865125 4.287046 2.156986 2.366805 8 C 3.006182 2.802492 4.102176 2.478026 3.404106 9 H 2.802492 2.211469 3.862756 2.792365 3.865125 10 H 4.102176 3.862756 5.196917 3.474314 4.287046 11 C 3.611244 3.063828 4.045061 4.241957 5.058492 12 H 2.657390 2.326146 2.997369 3.361993 4.104336 13 H 4.406506 3.835249 4.641056 5.188532 5.955859 14 C 4.126433 3.509925 4.822234 4.462783 5.359744 15 H 5.194163 4.502452 5.883218 5.528770 6.436299 16 H 3.821247 3.310262 4.692477 3.865088 4.773057 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335241 2.114921 0.000000 9 H 2.142795 3.115297 1.098128 0.000000 10 H 2.130126 2.465497 1.097713 1.851504 0.000000 11 C 4.462782 5.359737 4.126434 3.509936 4.822229 12 H 3.865089 4.773052 3.821252 3.310275 4.692476 13 H 5.528769 6.436292 5.194165 4.502463 5.883214 14 C 4.241952 5.058481 3.611240 3.063835 4.045052 15 H 5.188525 5.955847 4.406500 3.835254 4.641044 16 H 3.361985 4.104323 2.657384 2.326151 2.997358 11 12 13 14 15 11 C 0.000000 12 H 1.100550 0.000000 13 H 1.098863 1.852362 0.000000 14 C 1.326062 2.130094 2.131483 0.000000 15 H 2.131483 3.121018 2.515507 1.098863 0.000000 16 H 2.130094 2.508246 3.121018 1.100550 1.852362 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): 4.3752282 1.6821366 1.2951666 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9302036630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000197 0.000000 -0.000063 Rot= 1.000000 0.000000 0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.747091402611E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000173162 -0.000018768 -0.000055521 2 1 -0.000030910 0.000003339 -0.000001006 3 1 -0.000013107 -0.000001061 -0.000005002 4 6 -0.000078086 0.000015111 0.000022873 5 1 0.000010506 -0.000003910 0.000000122 6 6 -0.000078079 -0.000015122 0.000022878 7 1 0.000010509 0.000003914 0.000000119 8 6 -0.000173164 0.000018753 -0.000055521 9 1 -0.000030913 -0.000003344 -0.000001001 10 1 -0.000013108 0.000001060 -0.000005003 11 6 0.000248962 0.000380371 0.000032063 12 1 0.000493159 -0.000216294 -0.000091389 13 1 -0.000457359 -0.000221450 0.000097862 14 6 0.000248980 -0.000380347 0.000032055 15 1 -0.000457374 0.000221402 0.000097861 16 1 0.000493145 0.000216346 -0.000091388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493159 RMS 0.000184321 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 42 Maximum DWI gradient std dev = 0.690919469 at pt 153 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.894181 1.503053 -0.520490 2 1 0 -0.107605 1.105725 -1.175676 3 1 0 -0.947298 2.598417 -0.472252 4 6 0 -1.731721 0.724718 0.169104 5 1 0 -2.506175 1.183286 0.810644 6 6 0 -1.731652 -0.724876 0.169104 7 1 0 -2.506057 -1.183519 0.810649 8 6 0 -0.894044 -1.503131 -0.520497 9 1 0 -0.107511 -1.105727 -1.175690 10 1 0 -0.947056 -2.598500 -0.472260 11 6 0 2.504498 0.663144 0.361062 12 1 0 1.578632 1.254207 0.416235 13 1 0 3.425993 1.257890 0.305946 14 6 0 2.504556 -0.662919 0.361056 15 1 0 3.426104 -1.257583 0.305934 16 1 0 1.578742 -1.254064 0.416223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098108 0.000000 3 H 1.097712 1.851491 0.000000 4 C 1.335222 2.142744 2.130119 0.000000 5 H 2.114874 3.115224 2.465465 1.105277 0.000000 6 C 2.478017 2.792322 3.474310 1.449595 2.156976 7 H 3.404077 3.865061 4.287028 2.156976 2.366805 8 C 3.006184 2.802476 4.102178 2.478017 3.404077 9 H 2.802476 2.211452 3.862739 2.792322 3.865061 10 H 4.102178 3.862739 5.196918 3.474310 4.287028 11 C 3.610207 3.062764 4.044080 4.241013 5.057619 12 H 2.655970 2.323708 2.996102 3.361527 4.104416 13 H 4.405338 3.834667 4.639857 5.187004 5.954066 14 C 4.125527 3.508992 4.821411 4.461886 5.358921 15 H 5.193164 4.501943 5.882258 5.527332 6.434634 16 H 3.820271 3.308551 4.691681 3.864687 4.773132 6 7 8 9 10 6 C 0.000000 7 H 1.105277 0.000000 8 C 1.335222 2.114874 0.000000 9 H 2.142744 3.115224 1.098108 0.000000 10 H 2.130119 2.465465 1.097712 1.851491 0.000000 11 C 4.461884 5.358913 4.125528 3.509003 4.821408 12 H 3.864689 4.773128 3.820275 3.308563 4.691681 13 H 5.527331 6.434627 5.193165 4.501953 5.882254 14 C 4.241007 5.057609 3.610204 3.062770 4.044072 15 H 5.186997 5.954054 4.405333 3.834671 4.639846 16 H 3.361519 4.104404 2.655965 2.323713 2.996092 11 12 13 14 15 11 C 0.000000 12 H 1.099831 0.000000 13 H 1.098142 1.850654 0.000000 14 C 1.326063 2.129730 2.131101 0.000000 15 H 2.131101 3.120002 2.515474 1.098142 0.000000 16 H 2.129730 2.508271 3.120002 1.099831 1.850655 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): 4.3755344 1.6829757 1.2956369 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9419015023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.747073970636E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000169967 -0.000001386 -0.000068308 2 1 -0.000021184 -0.000000186 -0.000013834 3 1 -0.000013625 -0.000000109 -0.000005225 4 6 -0.000088272 0.000000075 0.000032112 5 1 -0.000000802 0.000000062 0.000010539 6 6 -0.000088269 -0.000000084 0.000032114 7 1 -0.000000800 -0.000000062 0.000010542 8 6 -0.000169968 0.000001370 -0.000068308 9 1 -0.000021186 0.000000184 -0.000013837 10 1 -0.000013623 0.000000108 -0.000005223 11 6 0.000251914 0.000002128 0.000038004 12 1 0.000020802 -0.000001507 -0.000057731 13 1 0.000021137 -0.000001242 0.000064447 14 6 0.000251907 -0.000002104 0.000037997 15 1 0.000021135 0.000001243 0.000064446 16 1 0.000020800 0.000001511 -0.000057733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251914 RMS 0.000069708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000296 Magnitude of corrector gradient = 0.0004859988 Magnitude of analytic gradient = 0.0004829525 Magnitude of difference = 0.0000107217 Angle between gradients (degrees)= 1.2158 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000873 at pt 164 Maximum DWI gradient std dev = 1.020263386 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 14.71486 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 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 -0.904516 1.502975 -0.524702 2 1 0 -0.122715 1.105606 -1.185550 3 1 0 -0.957269 2.598345 -0.476193 4 6 0 -1.737135 0.724720 0.170954 5 1 0 -2.506928 1.183337 0.818081 6 6 0 -1.737066 -0.724878 0.170954 7 1 0 -2.506808 -1.183570 0.818089 8 6 0 -0.904378 -1.503054 -0.524710 9 1 0 -0.122623 -1.105611 -1.185566 10 1 0 -0.957027 -2.598429 -0.476201 11 6 0 2.519854 0.663143 0.363539 12 1 0 1.591483 1.254020 0.380668 13 1 0 3.443630 1.258010 0.346543 14 6 0 2.519912 -0.662916 0.363532 15 1 0 3.443739 -1.257703 0.346531 16 1 0 1.591592 -1.253874 0.380655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098105 0.000000 3 H 1.097712 1.851469 0.000000 4 C 1.335244 2.142786 2.130132 0.000000 5 H 2.114937 3.115293 2.465530 1.105298 0.000000 6 C 2.477985 2.792294 3.474291 1.449598 2.157023 7 H 3.404108 3.865073 4.287087 2.157023 2.366907 8 C 3.006030 2.802288 4.102028 2.477985 3.404108 9 H 2.802288 2.211217 3.862529 2.792294 3.865073 10 H 4.102028 3.862529 5.196775 3.474291 4.287087 11 C 3.636014 3.094935 4.067007 4.261789 5.074027 12 H 2.666774 2.326701 3.006254 3.376957 4.122293 13 H 4.441334 3.884501 4.673468 5.211099 5.969679 14 C 4.148102 3.537062 4.840636 4.481637 5.374420 15 H 5.223764 4.544458 5.908880 5.549981 6.449146 16 H 3.827590 3.310437 4.697923 3.878045 4.788445 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335244 2.114937 0.000000 9 H 2.142786 3.115293 1.098105 0.000000 10 H 2.130132 2.465530 1.097712 1.851469 0.000000 11 C 4.481636 5.374411 4.148104 3.537075 4.840632 12 H 3.878048 4.788441 3.827596 3.310454 4.697924 13 H 5.549981 6.449138 5.223766 4.544471 5.908876 14 C 4.261782 5.074014 3.636011 3.094943 4.066997 15 H 5.211091 5.969663 4.441327 3.884506 4.673454 16 H 3.376948 4.122278 2.666767 2.326707 3.006241 11 12 13 14 15 11 C 0.000000 12 H 1.100592 0.000000 13 H 1.098871 1.852465 0.000000 14 C 1.326059 2.130004 2.131549 0.000000 15 H 2.131549 3.121021 2.515713 1.098871 0.000000 16 H 2.130004 2.507894 3.121021 1.100592 1.852465 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): 4.3701800 1.6643153 1.2850567 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7789862005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000188 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.746654401972E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000146658 -0.000020454 -0.000043876 2 1 -0.000028412 0.000003579 0.000001999 3 1 -0.000010946 -0.000001108 -0.000004247 4 6 -0.000058673 0.000016973 0.000017896 5 1 0.000012281 -0.000004307 -0.000002444 6 6 -0.000058664 -0.000016984 0.000017901 7 1 0.000012289 0.000004313 -0.000002450 8 6 -0.000146660 0.000020444 -0.000043876 9 1 -0.000028420 -0.000003585 0.000002007 10 1 -0.000010946 0.000001108 -0.000004249 11 6 0.000204414 0.000391018 0.000025544 12 1 0.000507261 -0.000222180 -0.000062977 13 1 -0.000479267 -0.000227984 0.000068108 14 6 0.000204425 -0.000390999 0.000025533 15 1 -0.000479277 0.000227930 0.000068108 16 1 0.000507253 0.000222238 -0.000062975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507261 RMS 0.000184992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.772897164 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.904088 1.502977 -0.524488 2 1 0 -0.122288 1.105597 -1.185294 3 1 0 -0.956789 2.598346 -0.475930 4 6 0 -1.736790 0.724720 0.171027 5 1 0 -2.506627 1.183337 0.818061 6 6 0 -1.736721 -0.724878 0.171027 7 1 0 -2.506508 -1.183570 0.818068 8 6 0 -0.903951 -1.503056 -0.524496 9 1 0 -0.122195 -1.105601 -1.185310 10 1 0 -0.956547 -2.598430 -0.475937 11 6 0 2.519104 0.663143 0.363251 12 1 0 1.591565 1.254037 0.377168 13 1 0 3.442066 1.257992 0.349563 14 6 0 2.519162 -0.662916 0.363244 15 1 0 3.442176 -1.257685 0.349550 16 1 0 1.591675 -1.253892 0.377155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098083 0.000000 3 H 1.097711 1.851456 0.000000 4 C 1.335222 2.142730 2.130124 0.000000 5 H 2.114885 3.115213 2.465494 1.105275 0.000000 6 C 2.477974 2.792247 3.474286 1.449598 2.157011 7 H 3.404076 3.865003 4.287067 2.157011 2.366907 8 C 3.006032 2.802270 4.102029 2.477974 3.404077 9 H 2.802270 2.211198 3.862511 2.792247 3.865003 10 H 4.102029 3.862511 5.196776 3.474286 4.287067 11 C 3.634783 3.093656 4.065842 4.260678 5.073010 12 H 2.665191 2.323922 3.004838 3.376481 4.122447 13 H 4.439937 3.883765 4.672035 5.209300 5.967580 14 C 4.147024 3.535939 4.839657 4.480581 5.373460 15 H 5.222567 4.543814 5.907731 5.548287 6.447197 16 H 3.826502 3.308489 4.697037 3.877637 4.788587 6 7 8 9 10 6 C 0.000000 7 H 1.105275 0.000000 8 C 1.335222 2.114885 0.000000 9 H 2.142730 3.115213 1.098083 0.000000 10 H 2.130124 2.465494 1.097711 1.851456 0.000000 11 C 4.480580 5.373452 4.147025 3.535952 4.839653 12 H 3.877640 4.788583 3.826508 3.308505 4.697038 13 H 5.548286 6.447189 5.222569 4.543827 5.907727 14 C 4.260672 5.072998 3.634779 3.093664 4.065832 15 H 5.209292 5.967566 4.439930 3.883769 4.672022 16 H 3.376471 4.122433 2.665184 2.323927 3.004827 11 12 13 14 15 11 C 0.000000 12 H 1.099854 0.000000 13 H 1.098131 1.850711 0.000000 14 C 1.326059 2.129634 2.131156 0.000000 15 H 2.131156 3.119979 2.515677 1.098131 0.000000 16 H 2.129634 2.507929 3.119979 1.099854 1.850711 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): 4.3705054 1.6652862 1.2856070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7920099170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.746635671789E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000142530 -0.000001088 -0.000058725 2 1 -0.000017938 -0.000000130 -0.000011789 3 1 -0.000011492 -0.000000086 -0.000004572 4 6 -0.000070152 0.000000091 0.000028620 5 1 -0.000000089 0.000000039 0.000009146 6 6 -0.000070149 -0.000000098 0.000028623 7 1 -0.000000086 -0.000000040 0.000009148 8 6 -0.000142531 0.000001076 -0.000058725 9 1 -0.000017941 0.000000129 -0.000011792 10 1 -0.000011490 0.000000084 -0.000004570 11 6 0.000207706 0.000003276 0.000031686 12 1 0.000021460 -0.000002113 -0.000049740 13 1 0.000013036 -0.000001951 0.000055375 14 6 0.000207700 -0.000003255 0.000031681 15 1 0.000013035 0.000001950 0.000055374 16 1 0.000021459 0.000002116 -0.000049741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207706 RMS 0.000057928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000426 Magnitude of corrector gradient = 0.0004052164 Magnitude of analytic gradient = 0.0004013398 Magnitude of difference = 0.0000146856 Angle between gradients (degrees)= 2.0126 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000949 at pt 190 Maximum DWI gradient std dev = 1.110242430 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24923 NET REACTION COORDINATE UP TO THIS POINT = 14.96409 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 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 -0.914502 1.502907 -0.528777 2 1 0 -0.137495 1.105499 -1.195191 3 1 0 -0.966919 2.598282 -0.480024 4 6 0 -1.742104 0.724721 0.172918 5 1 0 -2.507175 1.183384 0.825587 6 6 0 -1.742034 -0.724880 0.172919 7 1 0 -2.507053 -1.183616 0.825597 8 6 0 -0.914364 -1.502987 -0.528785 9 1 0 -0.137404 -1.105505 -1.195209 10 1 0 -0.966675 -2.598367 -0.480030 11 6 0 2.534447 0.663142 0.365763 12 1 0 1.606089 1.253846 0.341752 13 1 0 3.457988 1.258114 0.390082 14 6 0 2.534504 -0.662914 0.365756 15 1 0 3.458096 -1.257807 0.390068 16 1 0 1.606196 -1.253697 0.341738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098081 0.000000 3 H 1.097711 1.851434 0.000000 4 C 1.335244 2.142776 2.130135 0.000000 5 H 2.114948 3.115284 2.465551 1.105297 0.000000 6 C 2.477947 2.792232 3.474268 1.449601 2.157055 7 H 3.404108 3.865028 4.287121 2.157055 2.367000 8 C 3.005894 2.802111 4.101895 2.477947 3.404108 9 H 2.802111 2.211004 3.862333 2.792232 3.865028 10 H 4.101895 3.862333 5.196648 3.474268 4.287121 11 C 3.660690 3.125945 4.088971 4.281340 5.089208 12 H 2.678288 2.329009 3.017150 3.393947 4.142221 13 H 4.474695 3.932414 4.704566 5.231886 5.981506 14 C 4.169726 3.564186 4.859085 4.500233 5.388765 15 H 5.252183 4.585470 5.933569 5.569529 6.460151 16 H 3.835438 3.311860 4.704674 3.892783 4.805548 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335244 2.114948 0.000000 9 H 2.142776 3.115284 1.098081 0.000000 10 H 2.130135 2.465551 1.097711 1.851434 0.000000 11 C 4.500232 5.388756 4.169728 3.564202 4.859081 12 H 3.892786 4.805545 3.835446 3.311880 4.704676 13 H 5.569529 6.460142 5.252186 4.585487 5.933564 14 C 4.281332 5.089193 3.660686 3.125955 4.088959 15 H 5.231875 5.981487 4.474686 3.932420 4.704548 16 H 3.393935 4.142203 2.678280 2.329015 3.017136 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 1.098868 1.852535 0.000000 14 C 1.326057 2.129906 2.131611 0.000000 15 H 2.131611 3.121004 2.515921 1.098868 0.000000 16 H 2.129906 2.507543 3.121004 1.100617 1.852535 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): 4.3645421 1.6469210 1.2751820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6280841212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000184 0.000000 -0.000066 Rot= 1.000000 0.000000 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.746295826798E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.05D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 -0.000116454 -0.000020749 -0.000029242 2 1 -0.000024335 0.000003522 0.000004807 3 1 -0.000008536 -0.000001081 -0.000003162 4 6 -0.000042327 0.000017667 0.000011029 5 1 0.000012545 -0.000004400 -0.000004919 6 6 -0.000042316 -0.000017680 0.000011035 7 1 0.000012555 0.000004407 -0.000004927 8 6 -0.000116455 0.000020744 -0.000029242 9 1 -0.000024345 -0.000003528 0.000004818 10 1 -0.000008536 0.000001081 -0.000003164 11 6 0.000158913 0.000395609 0.000017959 12 1 0.000512099 -0.000224594 -0.000031918 13 1 -0.000491906 -0.000231004 0.000035447 14 6 0.000158925 -0.000395594 0.000017948 15 1 -0.000491918 0.000230950 0.000035447 16 1 0.000512089 0.000224650 -0.000031916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512099 RMS 0.000183753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000807 at pt 252 Maximum DWI gradient std dev = 0.872209540 at pt 318 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -0.913995 1.502908 -0.528529 2 1 0 -0.136999 1.105489 -1.194916 3 1 0 -0.966348 2.598282 -0.479715 4 6 0 -1.741684 0.724721 0.173020 5 1 0 -2.506796 1.183384 0.825599 6 6 0 -1.741614 -0.724880 0.173020 7 1 0 -2.506675 -1.183616 0.825608 8 6 0 -0.913857 -1.502988 -0.528537 9 1 0 -0.136908 -1.105494 -1.194933 10 1 0 -0.966105 -2.598367 -0.479721 11 6 0 2.533547 0.663142 0.365414 12 1 0 1.606191 1.253869 0.337637 13 1 0 3.456102 1.258094 0.393604 14 6 0 2.533604 -0.662914 0.365407 15 1 0 3.456211 -1.257787 0.393590 16 1 0 1.606299 -1.253721 0.337623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098060 0.000000 3 H 1.097710 1.851422 0.000000 4 C 1.335221 2.142719 2.130127 0.000000 5 H 2.114894 3.115202 2.465515 1.105273 0.000000 6 C 2.477936 2.792183 3.474264 1.449601 2.157043 7 H 3.404076 3.864955 4.287100 2.157043 2.367000 8 C 3.005897 2.802092 4.101897 2.477936 3.404076 9 H 2.802092 2.210983 3.862314 2.792183 3.864955 10 H 4.101897 3.862314 5.196650 3.474264 4.287100 11 C 3.659219 3.124438 4.087576 4.280000 5.087974 12 H 2.676491 2.325822 3.015538 3.393429 4.142431 13 H 4.473032 3.931547 4.702856 5.229735 5.978993 14 C 4.168435 3.562861 4.857911 4.498959 5.387599 15 H 5.250756 4.584711 5.932197 5.567503 6.457816 16 H 3.834202 3.309627 4.703667 3.892340 4.805741 6 7 8 9 10 6 C 0.000000 7 H 1.105273 0.000000 8 C 1.335221 2.114894 0.000000 9 H 2.142719 3.115202 1.098060 0.000000 10 H 2.130127 2.465514 1.097710 1.851422 0.000000 11 C 4.498958 5.387590 4.168437 3.562876 4.857907 12 H 3.892344 4.805738 3.834210 3.309646 4.703669 13 H 5.567503 6.457808 5.250759 4.584727 5.932192 14 C 4.279993 5.087959 3.659215 3.124447 4.087564 15 H 5.229724 5.978975 4.473023 3.931552 4.702840 16 H 3.393418 4.142414 2.676482 2.325827 3.015525 11 12 13 14 15 11 C 0.000000 12 H 1.099872 0.000000 13 H 1.098121 1.850762 0.000000 14 C 1.326057 2.129536 2.131214 0.000000 15 H 2.131214 3.119955 2.515881 1.098121 0.000000 16 H 2.129536 2.507590 3.119955 1.099872 1.850762 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): 4.3648542 1.6480616 1.2758385 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6426508300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000014 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.746276188601E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 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 -0.000112156 -0.000000790 -0.000045754 2 1 -0.000014081 -0.000000074 -0.000009062 3 1 -0.000009115 -0.000000062 -0.000003631 4 6 -0.000054303 0.000000112 0.000022688 5 1 0.000000045 0.000000014 0.000007114 6 6 -0.000054299 -0.000000118 0.000022693 7 1 0.000000048 -0.000000015 0.000007117 8 6 -0.000112157 0.000000780 -0.000045755 9 1 -0.000014085 0.000000073 -0.000009065 10 1 -0.000009112 0.000000061 -0.000003628 11 6 0.000162697 0.000005125 0.000024286 12 1 0.000022135 -0.000003100 -0.000040074 13 1 0.000004781 -0.000003079 0.000044433 14 6 0.000162689 -0.000005109 0.000024280 15 1 0.000004780 0.000003078 0.000044433 16 1 0.000022134 0.000003104 -0.000040076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162697 RMS 0.000045534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000626 Magnitude of corrector gradient = 0.0003201939 Magnitude of analytic gradient = 0.0003154711 Magnitude of difference = 0.0000207511 Angle between gradients (degrees)= 3.6434 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 234 Maximum DWI gradient std dev = 1.195120742 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24908 NET REACTION COORDINATE UP TO THIS POINT = 15.21317 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001274 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -0.340800 1.409634 -0.511835 2 1 0 -0.076960 1.051483 -1.519727 3 1 0 -0.241788 2.495461 -0.371425 4 6 0 -1.230297 0.693733 0.284970 5 1 0 -1.822756 1.225275 1.046714 6 6 0 -1.230231 -0.693846 0.284965 7 1 0 -1.822638 -1.225451 1.046706 8 6 0 -0.340660 -1.409656 -0.511836 9 1 0 -0.076863 -1.051473 -1.519726 10 1 0 -0.241544 -2.495470 -0.371427 11 6 0 1.467132 0.698411 0.242067 12 1 0 1.338863 1.238278 1.192256 13 1 0 2.038604 1.238166 -0.528745 14 6 0 1.467193 -0.698286 0.242062 15 1 0 2.038706 -1.237981 -0.528761 16 1 0 1.338981 -1.238162 1.192252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101694 0.000000 3 H 1.099336 1.852252 0.000000 4 C 1.392342 2.171428 2.157366 0.000000 5 H 2.158531 3.108798 2.474662 1.101725 0.000000 6 C 2.418802 2.762811 3.402873 1.387579 2.148109 7 H 3.401259 3.849468 4.284317 2.148110 2.450726 8 C 2.819289 2.672562 3.908891 2.418801 3.401256 9 H 2.672555 2.102956 3.731827 2.762803 3.849459 10 H 3.908888 3.731831 4.990931 3.402868 4.284309 11 C 2.083944 2.369134 2.554637 2.697773 3.427594 12 H 2.398865 3.065012 2.554225 2.778539 3.164993 13 H 2.385634 2.343610 2.608779 3.412367 4.170412 14 C 2.877590 2.924038 3.673827 3.035788 3.895037 15 H 3.559803 3.271040 4.377670 3.883305 4.843619 16 H 3.568809 3.821282 4.345556 3.340145 4.010771 6 7 8 9 10 6 C 0.000000 7 H 1.101725 0.000000 8 C 1.392341 2.158528 0.000000 9 H 2.171420 3.108789 1.101692 0.000000 10 H 2.157361 2.474654 1.099333 1.852252 0.000000 11 C 3.035784 3.895032 2.877573 2.924026 3.673802 12 H 3.340138 4.010765 3.568793 3.821267 4.345534 13 H 3.883307 4.843619 3.559795 3.271038 4.377655 14 C 2.697768 3.427585 2.083925 2.369123 2.554607 15 H 3.412358 4.170400 2.385612 2.343593 2.608749 16 H 2.778542 3.164993 2.398858 3.065010 2.554207 11 12 13 14 15 11 C 0.000000 12 H 1.100349 0.000000 13 H 1.100939 1.857816 0.000000 14 C 1.396697 2.160930 2.161134 0.000000 15 H 2.161131 3.095729 2.476147 1.100939 0.000000 16 H 2.160923 2.476440 3.095723 1.100348 1.857822 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): 4.3905287 3.8934316 2.4705043 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2996699330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.008665 0.000000 -0.001072 Rot= 0.999919 0.000001 -0.012709 0.000000 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.110498970046 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.02D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.014322297 -0.003647464 0.003124205 2 1 -0.001109056 0.000432272 -0.000291963 3 1 0.000204175 -0.000196383 0.000145454 4 6 -0.001710451 -0.004125784 0.002155031 5 1 -0.000467031 0.000172629 -0.000552874 6 6 -0.001711790 0.004126823 0.002157387 7 1 -0.000467269 -0.000172322 -0.000552710 8 6 0.014322331 0.003649127 0.003123733 9 1 -0.001108431 -0.000432513 -0.000293875 10 1 0.000204038 0.000193990 0.000145060 11 6 -0.012846729 0.006965440 -0.005232021 12 1 0.000872832 -0.000383681 0.000124103 13 1 0.000733888 -0.000389695 0.000527839 14 6 -0.012846684 -0.006964227 -0.005232095 15 1 0.000734967 0.000389277 0.000528374 16 1 0.000872913 0.000382511 0.000124351 ------------------------------------------------------------------- Cartesian Forces: Max 0.014322331 RMS 0.004554180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011066 at pt 45 Maximum DWI gradient std dev = 0.023816554 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 0.24948 # OF POINTS ALONG THE PATH = 62 # 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 -0.324269 1.405448 -0.507846 2 1 0 -0.091454 1.056376 -1.527115 3 1 0 -0.239173 2.493239 -0.369406 4 6 0 -1.232198 0.688928 0.287400 5 1 0 -1.829810 1.228094 1.039325 6 6 0 -1.232133 -0.689040 0.287397 7 1 0 -1.829694 -1.228267 1.039318 8 6 0 -0.324130 -1.405469 -0.507848 9 1 0 -0.091355 -1.056372 -1.527118 10 1 0 -0.238933 -2.493253 -0.369413 11 6 0 1.452106 0.706052 0.235912 12 1 0 1.350682 1.234370 1.196354 13 1 0 2.050429 1.234166 -0.523230 14 6 0 1.452168 -0.705927 0.235907 15 1 0 2.050539 -1.233981 -0.523240 16 1 0 1.350800 -1.234259 1.196348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102253 0.000000 3 H 1.099862 1.851130 0.000000 4 C 1.403621 2.174576 2.161719 0.000000 5 H 2.166067 3.104510 2.472902 1.101468 0.000000 6 C 2.417335 2.764070 3.397685 1.377969 2.144299 7 H 3.405360 3.850669 4.285309 2.144300 2.456361 8 C 2.810917 2.674645 3.902090 2.417335 3.405359 9 H 2.674644 2.112749 3.736561 2.764068 3.850668 10 H 3.902091 3.736562 4.986492 3.397684 4.285307 11 C 2.048863 2.369297 2.533944 2.684852 3.418914 12 H 2.395626 3.086862 2.562029 2.791947 3.184372 13 H 2.380916 2.372141 2.617480 3.424915 4.183045 14 C 2.857762 2.932018 3.669019 3.025573 3.893238 15 H 3.550568 3.292664 4.377055 3.889868 4.853919 16 H 3.560644 3.839837 4.344403 3.346148 4.025434 6 7 8 9 10 6 C 0.000000 7 H 1.101467 0.000000 8 C 1.403622 2.166068 0.000000 9 H 2.174574 3.104507 1.102254 0.000000 10 H 2.161719 2.472900 1.099862 1.851131 0.000000 11 C 3.025569 3.893233 2.857746 2.932010 3.669003 12 H 3.346138 4.025423 3.560625 3.839826 4.344384 13 H 3.889864 4.853914 3.550554 3.292657 4.377041 14 C 2.684847 3.418907 2.048844 2.369289 2.533923 15 H 3.424912 4.183041 2.380902 2.372135 2.617462 16 H 2.791951 3.184374 2.395618 3.086862 2.562015 11 12 13 14 15 11 C 0.000000 12 H 1.100843 0.000000 13 H 1.101449 1.856506 0.000000 14 C 1.411979 2.167375 2.167525 0.000000 15 H 2.167524 3.088618 2.468147 1.101450 0.000000 16 H 2.167373 2.468629 3.088616 1.100843 1.856507 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): 4.4023226 3.9268219 2.4853123 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3860778789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000191 0.000000 -0.000134 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.106941162393 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.28D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.90D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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 0.028397263 -0.007530697 0.007052865 2 1 -0.002070938 0.000779735 -0.000744216 3 1 0.000418240 -0.000379537 0.000311651 4 6 -0.002900068 -0.007071242 0.003969327 5 1 -0.001023623 0.000400632 -0.001147617 6 6 -0.002900450 0.007071117 0.003969769 7 1 -0.001023614 -0.000400629 -0.001147567 8 6 0.028396666 0.007532902 0.007052571 9 1 -0.002070816 -0.000780095 -0.000744251 10 1 0.000417954 0.000379504 0.000311462 11 6 -0.025957881 0.012822824 -0.010727446 12 1 0.001627415 -0.000687908 0.000359020 13 1 0.001509624 -0.000708612 0.000926421 14 6 -0.025956882 -0.012824779 -0.010727684 15 1 0.001509795 0.000708847 0.000926735 16 1 0.001627316 0.000687938 0.000358959 ------------------------------------------------------------------- Cartesian Forces: Max 0.028397263 RMS 0.009026871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011167 at pt 13 Maximum DWI gradient std dev = 0.012718575 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # OF POINTS ALONG THE PATH = 63 # 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 -0.307652 1.401063 -0.503532 2 1 0 -0.105247 1.061332 -1.533250 3 1 0 -0.236148 2.490773 -0.367139 4 6 0 -1.233821 0.684881 0.289696 5 1 0 -1.837318 1.231128 1.031274 6 6 0 -1.233756 -0.684993 0.289693 7 1 0 -1.837202 -1.231301 1.031267 8 6 0 -0.307514 -1.401083 -0.503535 9 1 0 -0.105147 -1.061330 -1.533253 10 1 0 -0.235909 -2.490788 -0.367147 11 6 0 1.436824 0.713373 0.229561 12 1 0 1.361520 1.229975 1.199585 13 1 0 2.061304 1.229666 -0.517619 14 6 0 1.436886 -0.713250 0.229555 15 1 0 2.061415 -1.229480 -0.517628 16 1 0 1.361638 -1.229863 1.199578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103043 0.000000 3 H 1.100538 1.849392 0.000000 4 C 1.414184 2.176816 2.165186 0.000000 5 H 2.173565 3.099304 2.471035 1.101150 0.000000 6 C 2.416301 2.765196 3.392955 1.369875 2.141436 7 H 3.409469 3.851310 4.286345 2.141437 2.462429 8 C 2.802147 2.676699 3.894900 2.416300 3.409468 9 H 2.676699 2.122662 3.740912 2.765195 3.851309 10 H 3.894901 3.740912 4.981561 3.392955 4.286344 11 C 2.013341 2.367818 2.512775 2.671474 3.410399 12 H 2.390819 3.106160 2.568419 2.803715 3.203263 13 H 2.375190 2.398705 2.625132 3.436044 4.195036 14 C 2.837455 2.938503 3.663448 3.015139 3.891500 15 H 3.540118 3.312663 4.375126 3.895527 4.863518 16 H 3.550899 3.856122 4.341734 3.351199 4.039569 6 7 8 9 10 6 C 0.000000 7 H 1.101150 0.000000 8 C 1.414185 2.173566 0.000000 9 H 2.176814 3.099302 1.103044 0.000000 10 H 2.165186 2.471034 1.100538 1.849392 0.000000 11 C 3.015136 3.891496 2.837440 2.938496 3.663433 12 H 3.351188 4.039559 3.550881 3.856111 4.341716 13 H 3.895522 4.863513 3.540104 3.312656 4.375112 14 C 2.671469 3.410392 2.013322 2.367809 2.512755 15 H 3.436042 4.195032 2.375178 2.398700 2.625117 16 H 2.803719 3.203265 2.390810 3.106160 2.568407 11 12 13 14 15 11 C 0.000000 12 H 1.101587 0.000000 13 H 1.102184 1.854315 0.000000 14 C 1.426623 2.173191 2.173267 0.000000 15 H 2.173265 3.080193 2.459146 1.102185 0.000000 16 H 2.173189 2.459837 3.080191 1.101588 1.854315 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): 4.4153271 3.9621381 2.5004784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4900778754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000139 0.000000 -0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.101290004028 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.039562789 -0.010924129 0.010747509 2 1 -0.002667246 0.001035414 -0.000907143 3 1 0.000664904 -0.000549404 0.000484953 4 6 -0.003316219 -0.008223917 0.005148208 5 1 -0.001515167 0.000613007 -0.001706730 6 6 -0.003316609 0.008223631 0.005148460 7 1 -0.001515098 -0.000613093 -0.001706702 8 6 0.039561971 0.010927478 0.010747485 9 1 -0.002667104 -0.001035762 -0.000907138 10 1 0.000664619 0.000549405 0.000484822 11 6 -0.036694848 0.016806215 -0.015393112 12 1 0.002026769 -0.000986774 0.000412332 13 1 0.001939115 -0.001015291 0.001213999 14 6 -0.036693688 -0.016809232 -0.015393374 15 1 0.001939188 0.001015519 0.001214156 16 1 0.002026623 0.000986932 0.000412274 ------------------------------------------------------------------- Cartesian Forces: Max 0.039562789 RMS 0.012580090 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013821 at pt 28 Maximum DWI gradient std dev = 0.007643647 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # OF POINTS ALONG THE PATH = 64 # 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 -0.290977 1.396398 -0.498783 2 1 0 -0.117902 1.066174 -1.537989 3 1 0 -0.232511 2.488006 -0.364533 4 6 0 -1.235077 0.681631 0.291793 5 1 0 -1.845170 1.234391 1.022543 6 6 0 -1.235012 -0.681744 0.291790 7 1 0 -1.845053 -1.234565 1.022537 8 6 0 -0.290838 -1.396417 -0.498785 9 1 0 -0.117802 -1.066174 -1.537992 10 1 0 -0.232274 -2.488021 -0.364541 11 6 0 1.421228 0.720207 0.222977 12 1 0 1.370984 1.225162 1.201823 13 1 0 2.070821 1.224747 -0.512127 14 6 0 1.421291 -0.720085 0.222972 15 1 0 2.070932 -1.224560 -0.512135 16 1 0 1.371100 -1.225049 1.201816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104062 0.000000 3 H 1.101385 1.847090 0.000000 4 C 1.423808 2.178085 2.167693 0.000000 5 H 2.180870 3.093231 2.469048 1.100796 0.000000 6 C 2.415550 2.766088 3.388670 1.363375 2.139594 7 H 3.413435 3.851330 4.287399 2.139595 2.468956 8 C 2.792815 2.678471 3.887180 2.415550 3.413434 9 H 2.678471 2.132348 3.744645 2.766088 3.851330 10 H 3.887182 3.744645 4.976027 3.388670 4.287398 11 C 1.977326 2.364237 2.491011 2.657476 3.401918 12 H 2.384008 3.122279 2.572827 2.813385 3.221159 13 H 2.368065 2.422405 2.631149 3.445319 4.205982 14 C 2.816432 2.942927 3.656784 3.004303 3.889608 15 H 3.528203 3.330291 4.371589 3.899944 4.872118 16 H 3.539283 3.869543 4.337257 3.354957 4.052823 6 7 8 9 10 6 C 0.000000 7 H 1.100796 0.000000 8 C 1.423809 2.180871 0.000000 9 H 2.178084 3.093228 1.104063 0.000000 10 H 2.167693 2.469047 1.101386 1.847090 0.000000 11 C 3.004299 3.889604 2.816418 2.942921 3.656770 12 H 3.354946 4.052813 3.539265 3.869533 4.337241 13 H 3.899939 4.872112 3.528189 3.330284 4.371576 14 C 2.657471 3.401910 1.977307 2.364229 2.490992 15 H 3.445318 4.205979 2.368053 2.422401 2.631135 16 H 2.813388 3.221160 2.383999 3.122278 2.572815 11 12 13 14 15 11 C 0.000000 12 H 1.102562 0.000000 13 H 1.103137 1.851323 0.000000 14 C 1.440292 2.178226 2.178218 0.000000 15 H 2.178216 3.070622 2.449307 1.103137 0.000000 16 H 2.178224 2.450211 3.070621 1.102562 1.851322 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): 4.4301914 4.0001055 2.5163391 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6177144417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000085 0.000000 -0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.940857969024E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.047504675 -0.013796196 0.014126803 2 1 -0.002876156 0.001175110 -0.000814526 3 1 0.000952362 -0.000717232 0.000664921 4 6 -0.002963971 -0.007909184 0.005623929 5 1 -0.001883775 0.000789049 -0.002192620 6 6 -0.002964300 0.007908883 0.005624125 7 1 -0.001883667 -0.000789192 -0.002192601 8 6 0.047503683 0.013800319 0.014126920 9 1 -0.002875984 -0.001175443 -0.000814497 10 1 0.000952083 0.000717267 0.000664819 11 6 -0.044800388 0.018723925 -0.019077278 12 1 0.002068013 -0.001245336 0.000300798 13 1 0.001999399 -0.001277814 0.001367977 14 6 -0.044799178 -0.018727718 -0.019077602 15 1 0.001999379 0.001278037 0.001368087 16 1 0.002067828 0.001245525 0.000300744 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504675 RMS 0.015146204 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011770 at pt 45 Maximum DWI gradient std dev = 0.005162831 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # OF POINTS ALONG THE PATH = 65 # 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 -0.274292 1.391456 -0.493584 2 1 0 -0.129133 1.070772 -1.541294 3 1 0 -0.228162 2.484932 -0.361552 4 6 0 -1.235949 0.679092 0.293674 5 1 0 -1.853207 1.237848 1.013182 6 6 0 -1.235884 -0.679204 0.293671 7 1 0 -1.853090 -1.238023 1.013176 8 6 0 -0.274154 -1.391473 -0.493586 9 1 0 -0.129032 -1.070772 -1.541297 10 1 0 -0.227926 -2.484946 -0.361561 11 6 0 1.405347 0.726506 0.216173 12 1 0 1.378826 1.220021 1.203037 13 1 0 2.078716 1.219506 -0.506935 14 6 0 1.405410 -0.726386 0.216168 15 1 0 2.078827 -1.219319 -0.506943 16 1 0 1.378941 -1.219908 1.203030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105263 0.000000 3 H 1.102384 1.844301 0.000000 4 C 1.432488 2.178431 2.169335 0.000000 5 H 2.187901 3.086372 2.466959 1.100413 0.000000 6 C 2.414967 2.766661 3.384757 1.358296 2.138661 7 H 3.417175 3.850698 4.288433 2.138662 2.475871 8 C 2.782930 2.679808 3.878926 2.414967 3.417175 9 H 2.679808 2.141544 3.747620 2.766660 3.850698 10 H 3.878927 3.747620 4.969878 3.384757 4.288433 11 C 1.940902 2.358355 2.468639 2.642858 3.393356 12 H 2.375019 3.134895 2.574947 2.820744 3.237653 13 H 2.359320 2.442666 2.635171 3.452539 4.215579 14 C 2.794710 2.945041 3.648956 2.993017 3.887419 15 H 3.514754 3.345068 4.366327 3.902908 4.879481 16 H 3.525749 3.879796 4.330882 3.357198 4.064897 6 7 8 9 10 6 C 0.000000 7 H 1.100413 0.000000 8 C 1.432489 2.187902 0.000000 9 H 2.178430 3.086370 1.105264 0.000000 10 H 2.169335 2.466957 1.102384 1.844301 0.000000 11 C 2.993013 3.887415 2.794695 2.945035 3.648943 12 H 3.357188 4.064887 3.525731 3.879786 4.330866 13 H 3.902902 4.879476 3.514739 3.345061 4.366314 14 C 2.642852 3.393348 1.940883 2.358346 2.468621 15 H 3.452538 4.215576 2.359308 2.442661 2.635158 16 H 2.820746 3.237653 2.375009 3.134894 2.574935 11 12 13 14 15 11 C 0.000000 12 H 1.103703 0.000000 13 H 1.104247 1.847661 0.000000 14 C 1.452892 2.182457 2.182365 0.000000 15 H 2.182363 3.060133 2.438825 1.104247 0.000000 16 H 2.182455 2.439929 3.060132 1.103704 1.847660 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): 4.4471447 4.0409529 2.5330121 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7712365598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000032 0.000000 -0.000144 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.857936747087E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.052954586 -0.016187087 0.017166331 2 1 -0.002795748 0.001218346 -0.000572468 3 1 0.001258047 -0.000872948 0.000843249 4 6 -0.002127693 -0.006874960 0.005610689 5 1 -0.002133505 0.000927764 -0.002601743 6 6 -0.002127899 0.006874708 0.005610856 7 1 -0.002133371 -0.000927946 -0.002601727 8 6 0.052953411 0.016191721 0.017166536 9 1 -0.002795560 -0.001218650 -0.000572425 10 1 0.001257771 0.000873017 0.000843164 11 6 -0.050808622 0.019190078 -0.021944899 12 1 0.001855238 -0.001448427 0.000097445 13 1 0.001797919 -0.001480312 0.001401380 14 6 -0.050807424 -0.019194416 -0.021945245 15 1 0.001797832 0.001480505 0.001401461 16 1 0.001855021 0.001448606 0.000097397 ------------------------------------------------------------------- Cartesian Forces: Max 0.052954586 RMS 0.016972241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008686 at pt 45 Maximum DWI gradient std dev = 0.003851649 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # OF POINTS ALONG THE PATH = 66 # 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 -0.257647 1.386266 -0.487956 2 1 0 -0.138780 1.075036 -1.543223 3 1 0 -0.223082 2.481574 -0.358195 4 6 0 -1.236448 0.677140 0.295340 5 1 0 -1.861284 1.241453 1.003257 6 6 0 -1.236383 -0.677253 0.295337 7 1 0 -1.861167 -1.241629 1.003251 8 6 0 -0.257510 -1.386281 -0.487958 9 1 0 -0.138678 -1.075038 -1.543226 10 1 0 -0.222847 -2.481588 -0.358205 11 6 0 1.389232 0.732272 0.209174 12 1 0 1.384941 1.214647 1.203278 13 1 0 2.084869 1.214052 -0.502189 14 6 0 1.389295 -0.732153 0.209168 15 1 0 2.084980 -1.213863 -0.502197 16 1 0 1.385056 -1.214533 1.203270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106608 0.000000 3 H 1.103510 1.841127 0.000000 4 C 1.440299 2.177960 2.170254 0.000000 5 H 2.194616 3.078844 2.464784 1.100008 0.000000 6 C 2.414453 2.766867 3.381135 1.354393 2.138478 7 H 3.420644 3.849427 4.289417 2.138478 2.483082 8 C 2.772547 2.680628 3.870185 2.414453 3.420644 9 H 2.680627 2.150074 3.749788 2.766867 3.849426 10 H 3.870186 3.749788 4.963163 3.381135 4.289417 11 C 1.904182 2.350149 2.445715 2.627671 3.384625 12 H 2.363857 3.143960 2.574692 2.825764 3.252492 13 H 2.348882 2.459205 2.637042 3.457669 4.223654 14 C 2.772382 2.944795 3.640014 2.981285 3.884838 15 H 3.499825 3.356769 4.359375 3.904336 4.885486 16 H 3.510396 3.886828 4.322672 3.357834 4.075610 6 7 8 9 10 6 C 0.000000 7 H 1.100008 0.000000 8 C 1.440301 2.194617 0.000000 9 H 2.177959 3.078842 1.106609 0.000000 10 H 2.170253 2.464783 1.103510 1.841126 0.000000 11 C 2.981281 3.884834 2.772367 2.944789 3.640002 12 H 3.357824 4.075600 3.510378 3.886818 4.322657 13 H 3.904331 4.885480 3.499811 3.356762 4.359362 14 C 2.627665 3.384617 1.904163 2.350140 2.445698 15 H 3.457667 4.223650 2.348870 2.459201 2.637030 16 H 2.825766 3.252492 2.363848 3.143957 2.574681 11 12 13 14 15 11 C 0.000000 12 H 1.104964 0.000000 13 H 1.105469 1.843507 0.000000 14 C 1.464424 2.185933 2.185764 0.000000 15 H 2.185762 3.048993 2.427915 1.105470 0.000000 16 H 2.185931 2.429180 3.048993 1.104965 1.843506 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): 4.4662268 4.0846891 2.5505199 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9508133681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000017 0.000000 -0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.767371453167E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.056640294 -0.018127496 0.019837499 2 1 -0.002533886 0.001195669 -0.000266224 3 1 0.001556937 -0.001007949 0.001011883 4 6 -0.001072989 -0.005665849 0.005325281 5 1 -0.002285652 0.001033334 -0.002942999 6 6 -0.001073065 0.005665674 0.005325433 7 1 -0.002285498 -0.001033539 -0.002942983 8 6 0.056638900 0.018132446 0.019837738 9 1 -0.002533691 -0.001195932 -0.000266174 10 1 0.001556663 0.001008050 0.001011809 11 6 -0.055245641 0.018825313 -0.024170012 12 1 0.001496709 -0.001598398 -0.000138911 13 1 0.001444518 -0.001624023 0.001343446 14 6 -0.055244451 -0.018830019 -0.024170338 15 1 0.001444383 0.001624173 0.001343506 16 1 0.001496470 0.001598548 -0.000138954 ------------------------------------------------------------------- Cartesian Forces: Max 0.056640294 RMS 0.018281658 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006263 at pt 45 Maximum DWI gradient std dev = 0.002895993 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # OF POINTS ALONG THE PATH = 67 # 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 -0.241082 1.380870 -0.481938 2 1 0 -0.146811 1.078929 -1.543904 3 1 0 -0.217310 2.477978 -0.354479 4 6 0 -1.236602 0.675650 0.296806 5 1 0 -1.869289 1.245167 0.992831 6 6 0 -1.236537 -0.675763 0.296804 7 1 0 -1.869171 -1.245343 0.992825 8 6 0 -0.240945 -1.380884 -0.481940 9 1 0 -0.146708 -1.078932 -1.543906 10 1 0 -0.217076 -2.477991 -0.354488 11 6 0 1.372940 0.737538 0.202011 12 1 0 1.389360 1.209120 1.202647 13 1 0 2.089297 1.208478 -0.497985 14 6 0 1.373003 -0.737421 0.202005 15 1 0 2.089407 -1.208289 -0.497993 16 1 0 1.389474 -1.209006 1.202640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108073 0.000000 3 H 1.104742 1.837672 0.000000 4 C 1.447356 2.176808 2.170602 0.000000 5 H 2.201004 3.070764 2.462540 1.099588 0.000000 6 C 2.413941 2.766704 3.377732 1.351413 2.138878 7 H 3.423828 3.847565 4.290337 2.138878 2.490510 8 C 2.761754 2.680916 3.861039 2.413941 3.423829 9 H 2.680916 2.157862 3.751177 2.766703 3.847565 10 H 3.861040 3.751177 4.955969 3.377732 4.290336 11 C 1.867278 2.339745 2.422335 2.611996 3.375668 12 H 2.350673 3.149652 2.572164 2.828571 3.265596 13 H 2.336801 2.472024 2.636790 3.460809 4.230164 14 C 2.749583 2.942305 3.630091 2.969141 3.881819 15 H 3.483559 3.365408 4.350874 3.904263 4.890121 16 H 3.493419 3.890799 4.312798 3.356894 4.084914 6 7 8 9 10 6 C 0.000000 7 H 1.099588 0.000000 8 C 1.447357 2.201006 0.000000 9 H 2.176806 3.070761 1.108073 0.000000 10 H 2.170601 2.462538 1.104743 1.837670 0.000000 11 C 2.969137 3.881815 2.749568 2.942299 3.630079 12 H 3.356884 4.084904 3.493401 3.890790 4.312783 13 H 3.904257 4.890115 3.483544 3.365400 4.350862 14 C 2.611990 3.375660 1.867259 2.339735 2.422318 15 H 3.460808 4.230160 2.336789 2.472019 2.636778 16 H 2.828572 3.265595 2.350663 3.149649 2.572154 11 12 13 14 15 11 C 0.000000 12 H 1.106315 0.000000 13 H 1.106773 1.839039 0.000000 14 C 1.474959 2.188738 2.188512 0.000000 15 H 2.188510 3.037452 2.416767 1.106774 0.000000 16 H 2.188736 2.418126 3.037451 1.106316 1.839037 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): 4.4873331 4.1311675 2.5688128 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1550557500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000060 0.000000 -0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.671404637097E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.059005915 -0.019628284 0.022102992 2 1 -0.002174295 0.001134165 0.000050824 3 1 0.001829984 -0.001117440 0.001165526 4 6 0.000030423 -0.004544674 0.004908268 5 1 -0.002362011 0.001111067 -0.003226223 6 6 0.000030454 0.004544585 0.004908416 7 1 -0.002361843 -0.001111286 -0.003226205 8 6 0.059004230 0.019633384 0.022103203 9 1 -0.002174101 -0.001134382 0.000050873 10 1 0.001829713 0.001117566 0.001165460 11 6 -0.058424993 0.018022094 -0.025853219 12 1 0.001074793 -0.001704202 -0.000371898 13 1 0.001020547 -0.001717253 0.001223672 14 6 -0.058423741 -0.018027013 -0.025853474 15 1 0.001020382 0.001717356 0.001223719 16 1 0.001074543 0.001704316 -0.000371935 ------------------------------------------------------------------- Cartesian Forces: Max 0.059005915 RMS 0.019198337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002231100 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74595 # OF POINTS ALONG THE PATH = 68 # 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 -0.224624 1.375315 -0.475577 2 1 0 -0.153295 1.082459 -1.543493 3 1 0 -0.210915 2.474192 -0.350425 4 6 0 -1.236449 0.674508 0.298093 5 1 0 -1.877154 1.248961 0.981941 6 6 0 -1.236384 -0.674621 0.298091 7 1 0 -1.877035 -1.249138 0.981935 8 6 0 -0.224488 -1.375328 -0.475579 9 1 0 -0.153192 -1.082462 -1.543495 10 1 0 -0.210682 -2.474205 -0.350434 11 6 0 1.356523 0.742357 0.194714 12 1 0 1.392204 1.203491 1.201271 13 1 0 2.092103 1.202853 -0.494368 14 6 0 1.356587 -0.742240 0.194708 15 1 0 2.092212 -1.202664 -0.494375 16 1 0 1.392317 -1.203377 1.201264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109638 0.000000 3 H 1.106065 1.834026 0.000000 4 C 1.453783 2.175106 2.170519 0.000000 5 H 2.207075 3.062227 2.460232 1.099158 0.000000 6 C 2.413391 2.766196 3.374489 1.349129 2.139721 7 H 3.426742 3.845181 4.291192 2.139721 2.498100 8 C 2.750643 2.680713 3.851577 2.413392 3.426743 9 H 2.680713 2.164921 3.751871 2.766196 3.845180 10 H 3.851579 3.751871 4.948396 3.374489 4.291191 11 C 1.830288 2.327355 2.398601 2.595918 3.366458 12 H 2.335696 3.152292 2.567572 2.829376 3.277022 13 H 2.323213 2.481324 2.634561 3.462138 4.235164 14 C 2.726454 2.937790 3.619346 2.956636 3.878363 15 H 3.466131 3.371162 4.341012 3.902789 4.893449 16 H 3.475047 3.891998 4.301465 3.354486 4.092860 6 7 8 9 10 6 C 0.000000 7 H 1.099158 0.000000 8 C 1.453784 2.207076 0.000000 9 H 2.175104 3.062224 1.109639 0.000000 10 H 2.170519 2.460230 1.106066 1.834025 0.000000 11 C 2.956633 3.878359 2.726440 2.937783 3.619335 12 H 3.354477 4.092850 3.475029 3.891988 4.301451 13 H 3.902784 4.893444 3.466116 3.371154 4.341001 14 C 2.595911 3.366450 1.830268 2.327344 2.398585 15 H 3.462136 4.235160 2.323202 2.481318 2.634550 16 H 2.829377 3.277020 2.335686 3.152288 2.567562 11 12 13 14 15 11 C 0.000000 12 H 1.107735 0.000000 13 H 1.108138 1.834407 0.000000 14 C 1.484597 2.190961 2.190707 0.000000 15 H 2.190705 3.025692 2.405517 1.108138 0.000000 16 H 2.190959 2.406868 3.025691 1.107735 1.834406 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): 4.5102857 4.1801645 2.5878009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3818057820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 0.000000 -0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.571828230971E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.61D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. 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 0.060222364 -0.020668277 0.023905333 2 1 -0.001774527 0.001053907 0.000348067 3 1 0.002064512 -0.001198068 0.001301240 4 6 0.001087398 -0.003597481 0.004436321 5 1 -0.002380184 0.001165557 -0.003458531 6 6 0.001087498 0.003597477 0.004436471 7 1 -0.002380006 -0.001165782 -0.003458510 8 6 0.060220288 0.020673365 0.023905441 9 1 -0.001774343 -0.001054079 0.000348111 10 1 0.002064244 0.001198213 0.001301180 11 6 -0.060444599 0.016968090 -0.027017085 12 1 0.000645015 -0.001774829 -0.000580887 13 1 0.000580466 -0.001768933 0.001065468 14 6 -0.060443177 -0.016973061 -0.027017209 15 1 0.000580286 0.001768993 0.001065504 16 1 0.000644765 0.001774908 -0.000580914 ------------------------------------------------------------------- Cartesian Forces: Max 0.060444599 RMS 0.019758770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777483 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99538 # OF POINTS ALONG THE PATH = 69 # 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 -0.208295 1.369646 -0.468918 2 1 0 -0.158360 1.085664 -1.542149 3 1 0 -0.203958 2.470262 -0.346041 4 6 0 -1.236023 0.673625 0.299224 5 1 0 -1.884857 1.252829 0.970584 6 6 0 -1.235958 -0.673738 0.299222 7 1 0 -1.884737 -1.253007 0.970578 8 6 0 -0.208159 -1.369658 -0.468920 9 1 0 -0.158257 -1.085668 -1.542151 10 1 0 -0.203725 -2.470275 -0.346051 11 6 0 1.340023 0.746777 0.187310 12 1 0 1.393644 1.197775 1.199274 13 1 0 2.093439 1.197209 -0.491343 14 6 0 1.340087 -0.746662 0.187304 15 1 0 2.093548 -1.197020 -0.491351 16 1 0 1.393757 -1.197661 1.199266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111290 0.000000 3 H 1.107462 1.830264 0.000000 4 C 1.459696 2.172968 2.170122 0.000000 5 H 2.212842 3.053287 2.457858 1.098720 0.000000 6 C 2.412788 2.765385 3.371368 1.347362 2.140900 7 H 3.429419 3.842337 4.291996 2.140900 2.505835 8 C 2.739304 2.680094 3.841887 2.412789 3.429419 9 H 2.680093 2.171331 3.751987 2.765385 3.842337 10 H 3.841889 3.751987 4.940537 3.371368 4.291996 11 C 1.793290 2.313228 2.374603 2.579513 3.357001 12 H 2.319184 3.152251 2.561162 2.828422 3.286928 13 H 2.308293 2.487415 2.630553 3.461857 4.238769 14 C 2.703123 2.931513 3.607926 2.943821 3.874500 15 H 3.447718 3.374302 4.329966 3.900046 4.895581 16 H 3.455499 3.890757 4.288860 3.350750 4.099573 6 7 8 9 10 6 C 0.000000 7 H 1.098720 0.000000 8 C 1.459697 2.212843 0.000000 9 H 2.172966 3.053284 1.111291 0.000000 10 H 2.170121 2.457855 1.107463 1.830263 0.000000 11 C 2.943818 3.874496 2.703109 2.931506 3.607915 12 H 3.350741 4.099564 3.455482 3.890748 4.288847 13 H 3.900041 4.895575 3.447704 3.374293 4.329955 14 C 2.579507 3.356992 1.793271 2.313217 2.374587 15 H 3.461855 4.238764 2.308281 2.487409 2.630542 16 H 2.828423 3.286927 2.319173 3.152246 2.561152 11 12 13 14 15 11 C 0.000000 12 H 1.109210 0.000000 13 H 1.109547 1.829726 0.000000 14 C 1.493438 2.192667 2.192427 0.000000 15 H 2.192425 3.013822 2.394229 1.109548 0.000000 16 H 2.192665 2.395436 3.013821 1.109210 1.829725 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): 4.5348922 4.2314415 2.6073815 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6287746309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000126 0.000000 -0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.470400484978E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.060254625 -0.021188340 0.025160116 2 1 -0.001372087 0.000968589 0.000608014 3 1 0.002252065 -0.001246088 0.001417532 4 6 0.002044981 -0.002827328 0.003946509 5 1 -0.002353040 0.001199676 -0.003643430 6 6 0.002045114 0.002827399 0.003946663 7 1 -0.002352858 -0.001199900 -0.003643403 8 6 0.060252045 0.021193241 0.025160038 9 1 -0.001371919 -0.000968719 0.000608047 10 1 0.002251798 0.001246244 0.001417475 11 6 -0.061228412 0.015712582 -0.027619905 12 1 0.000242640 -0.001816457 -0.000754047 13 1 0.000159758 -0.001785680 0.000885126 14 6 -0.061226685 -0.015717425 -0.027619831 15 1 0.000159576 0.001785701 0.000885155 16 1 0.000242398 0.001816505 -0.000754061 ------------------------------------------------------------------- Cartesian Forces: Max 0.061228412 RMS 0.019936279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001481778 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24482 # OF POINTS ALONG THE PATH = 70 # 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 -0.192111 1.363906 -0.461995 2 1 0 -0.162164 1.088610 -1.540010 3 1 0 -0.196474 2.466229 -0.341311 4 6 0 -1.235353 0.672931 0.300222 5 1 0 -1.892423 1.256781 0.958696 6 6 0 -1.235289 -0.673044 0.300220 7 1 0 -1.892303 -1.256960 0.958690 8 6 0 -0.191976 -1.363916 -0.461997 9 1 0 -0.162060 -1.088614 -1.540013 10 1 0 -0.196242 -2.466241 -0.341321 11 6 0 1.323475 0.750835 0.179816 12 1 0 1.393862 1.191954 1.196762 13 1 0 2.093466 1.191546 -0.488902 14 6 0 1.323540 -0.750722 0.179811 15 1 0 2.093574 -1.191357 -0.488909 16 1 0 1.393974 -1.191839 1.196754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113015 0.000000 3 H 1.108918 1.826442 0.000000 4 C 1.465188 2.170479 2.169505 0.000000 5 H 2.218311 3.043947 2.455408 1.098276 0.000000 6 C 2.412127 2.764321 3.368343 1.345975 2.142345 7 H 3.431900 3.839086 4.292782 2.142345 2.513741 8 C 2.727822 2.679157 3.832048 2.412128 3.431901 9 H 2.679156 2.177224 3.751663 2.764320 3.839086 10 H 3.832049 3.751664 4.932470 3.368343 4.292781 11 C 1.756353 2.297612 2.350402 2.562844 3.347333 12 H 2.301380 3.149892 2.553157 2.825941 3.295534 13 H 2.292224 2.490641 2.624961 3.460161 4.241121 14 C 2.679694 2.923738 3.595939 2.930737 3.870291 15 H 3.428476 3.375118 4.317874 3.896159 4.896643 16 H 3.434959 3.887402 4.275117 3.345818 4.105218 6 7 8 9 10 6 C 0.000000 7 H 1.098276 0.000000 8 C 1.465190 2.218312 0.000000 9 H 2.170478 3.043945 1.113016 0.000000 10 H 2.169504 2.455405 1.108919 1.826441 0.000000 11 C 2.930734 3.870286 2.679680 2.923731 3.595928 12 H 3.345809 4.105209 3.434943 3.887392 4.275104 13 H 3.896154 4.896637 3.428462 3.375109 4.317864 14 C 2.562837 3.347324 1.756335 2.297601 2.350387 15 H 3.460159 4.241116 2.292212 2.490635 2.624951 16 H 2.825941 3.295532 2.301370 3.149887 2.553147 11 12 13 14 15 11 C 0.000000 12 H 1.110729 0.000000 13 H 1.110989 1.825078 0.000000 14 C 1.501557 2.193883 2.193711 0.000000 15 H 2.193709 3.001875 2.382903 1.110990 0.000000 16 H 2.193881 2.383793 3.001874 1.110730 1.825076 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): 4.5609829 4.2847848 2.6274547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8939514534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000152 0.000000 -0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.369130402929E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.058925307 -0.021092603 0.025755897 2 1 -0.000991261 0.000887350 0.000819446 3 1 0.002385842 -0.001256304 0.001513430 4 6 0.002868752 -0.002207305 0.003453740 5 1 -0.002289356 0.001214005 -0.003780489 6 6 0.002868874 0.002207436 0.003453896 7 1 -0.002289175 -0.001214222 -0.003780454 8 6 0.058922119 0.021097124 0.025755554 9 1 -0.000991115 -0.000887443 0.000819462 10 1 0.002385577 0.001256461 0.001513375 11 6 -0.060571182 0.014221425 -0.027571522 12 1 -0.000110035 -0.001831374 -0.000883439 13 1 -0.000217443 -0.001770560 0.000692855 14 6 -0.060569029 -0.014225944 -0.027571191 15 1 -0.000217614 0.001770554 0.000692879 16 1 -0.000110260 0.001831401 -0.000883436 ------------------------------------------------------------------- Cartesian Forces: Max 0.060571182 RMS 0.019661123 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= -0.0004755914 Current lowest Hessian eigenvalue = 0.0020902134 Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006289 at pt 19 Maximum DWI gradient std dev = 0.001315576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49426 # OF POINTS ALONG THE PATH = 71 # 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 -0.176088 1.358139 -0.454832 2 1 0 -0.164867 1.091385 -1.537187 3 1 0 -0.188453 2.462127 -0.336177 4 6 0 -1.234459 0.672377 0.301108 5 1 0 -1.899928 1.260852 0.946139 6 6 0 -1.234394 -0.672490 0.301106 7 1 0 -1.899808 -1.261032 0.946133 8 6 0 -0.175954 -1.358147 -0.454834 9 1 0 -0.164762 -1.091390 -1.537190 10 1 0 -0.188222 -2.462139 -0.336188 11 6 0 1.306907 0.754548 0.172243 12 1 0 1.393020 1.185974 1.193824 13 1 0 2.092329 1.185833 -0.487032 14 6 0 1.306973 -0.754435 0.172238 15 1 0 2.092437 -1.185644 -0.487039 16 1 0 1.393132 -1.185859 1.193816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114799 0.000000 3 H 1.110416 1.822612 0.000000 4 C 1.470327 2.167700 2.168747 0.000000 5 H 2.223468 3.034151 2.452864 1.097824 0.000000 6 C 2.411411 2.763054 3.365404 1.344867 2.144019 7 H 3.434235 3.835462 4.293596 2.144019 2.521884 8 C 2.716286 2.678026 3.822137 2.411413 3.434236 9 H 2.678025 2.182775 3.751063 2.763053 3.835462 10 H 3.822139 3.751064 4.924266 3.365404 4.293596 11 C 1.719540 2.280731 2.326032 2.545957 3.337522 12 H 2.282500 3.145534 2.543724 2.822121 3.303100 13 H 2.275179 2.491321 2.617948 3.457212 4.242373 14 C 2.656248 2.914704 3.583443 2.917409 3.865815 15 H 3.408529 3.373884 4.304818 3.891228 4.896767 16 H 3.413563 3.882213 4.260293 3.339790 4.109986 6 7 8 9 10 6 C 0.000000 7 H 1.097824 0.000000 8 C 1.470329 2.223469 0.000000 9 H 2.167699 3.034148 1.114800 0.000000 10 H 2.168746 2.452862 1.110416 1.822611 0.000000 11 C 2.917405 3.865810 2.656235 2.914697 3.583432 12 H 3.339781 4.109976 3.413547 3.882204 4.260280 13 H 3.891222 4.896761 3.408516 3.373875 4.304808 14 C 2.545951 3.337514 1.719523 2.280720 2.326017 15 H 3.457210 4.242368 2.275168 2.491314 2.617939 16 H 2.822121 3.303097 2.282490 3.145529 2.543715 11 12 13 14 15 11 C 0.000000 12 H 1.112282 0.000000 13 H 1.112447 1.820524 0.000000 14 C 1.508983 2.194591 2.194553 0.000000 15 H 2.194551 2.989825 2.371477 1.112448 0.000000 16 H 2.194589 2.371832 2.989824 1.112282 1.820523 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): 4.5884310 4.3400257 2.6479310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1758175408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000173 0.000000 -0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.270459644547E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.055967109 -0.020254665 0.025558991 2 1 -0.000648760 0.000816712 0.000973210 3 1 0.002458309 -0.001221601 0.001587670 4 6 0.003527460 -0.001704638 0.002960688 5 1 -0.002194574 0.001206351 -0.003864815 6 6 0.003527533 0.001704815 0.002960850 7 1 -0.002194404 -0.001206556 -0.003864771 8 6 0.055963279 0.020258601 0.025558322 9 1 -0.000648642 -0.000816773 0.000973204 10 1 0.002458042 0.001221749 0.001587611 11 6 -0.058178833 0.012416896 -0.026748230 12 1 -0.000397487 -0.001817654 -0.000962118 13 1 -0.000532506 -0.001722655 0.000494532 14 6 -0.058176186 -0.012420882 -0.026747599 15 1 -0.000532654 0.001722632 0.000494553 16 1 -0.000397687 0.001817670 -0.000962097 ------------------------------------------------------------------- Cartesian Forces: Max 0.058178833 RMS 0.018836223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271797 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74371 # OF POINTS ALONG THE PATH = 72 # 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 -0.160253 1.352398 -0.447433 2 1 0 -0.166616 1.094109 -1.533757 3 1 0 -0.179827 2.457995 -0.330521 4 6 0 -1.233344 0.671926 0.301899 5 1 0 -1.907508 1.265101 0.932659 6 6 0 -1.233280 -0.672039 0.301897 7 1 0 -1.907387 -1.265280 0.932653 8 6 0 -0.160120 -1.352406 -0.447435 9 1 0 -0.166511 -1.094114 -1.533759 10 1 0 -0.179597 -2.458006 -0.330532 11 6 0 1.290350 0.757897 0.164591 12 1 0 1.391254 1.179744 1.190525 13 1 0 2.090144 1.180009 -0.485743 14 6 0 1.290416 -0.757786 0.164586 15 1 0 2.090252 -1.179820 -0.485750 16 1 0 1.391365 -1.179629 1.190518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116626 0.000000 3 H 1.111934 1.818828 0.000000 4 C 1.475149 2.164667 2.167924 0.000000 5 H 2.228267 3.023765 2.450205 1.097365 0.000000 6 C 2.410648 2.761644 3.362562 1.343965 2.145915 7 H 3.436474 3.831473 4.294514 2.145916 2.530381 8 C 2.704803 2.676858 3.812245 2.410649 3.436475 9 H 2.676857 2.188223 3.750391 2.761643 3.831473 10 H 3.812246 3.750392 4.916001 3.362563 4.294514 11 C 1.682930 2.262780 2.301497 2.528888 3.327684 12 H 2.262718 3.139427 2.532944 2.817100 3.309927 13 H 2.257316 2.489714 2.609619 3.453130 4.242680 14 C 2.632847 2.904621 3.570433 2.903842 3.861182 15 H 3.387974 3.370834 4.290811 3.885312 4.896081 16 H 3.391395 3.875417 4.244350 3.332716 4.114093 6 7 8 9 10 6 C 0.000000 7 H 1.097365 0.000000 8 C 1.475151 2.228268 0.000000 9 H 2.164666 3.023763 1.116627 0.000000 10 H 2.167923 2.450202 1.111935 1.818827 0.000000 11 C 2.903838 3.861177 2.632835 2.904614 3.570424 12 H 3.332707 4.114083 3.391380 3.875408 4.244339 13 H 3.885306 4.896075 3.387961 3.370825 4.290801 14 C 2.528882 3.327676 1.682914 2.262770 2.301484 15 H 3.453128 4.242675 2.257305 2.489708 2.609611 16 H 2.817100 3.309924 2.262708 3.139422 2.532936 11 12 13 14 15 11 C 0.000000 12 H 1.113857 0.000000 13 H 1.113905 1.816128 0.000000 14 C 1.515683 2.194708 2.194890 0.000000 15 H 2.194889 2.977589 2.359830 1.113906 0.000000 16 H 2.194706 2.359372 2.977589 1.113857 1.816127 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): 4.6171611 4.3970494 2.6687283 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4734095540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000000 -0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.177365209301E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.051069559 -0.018527633 0.024422109 2 1 -0.000358052 0.000762356 0.001059904 3 1 0.002458804 -0.001132883 0.001637881 4 6 0.003982144 -0.001289313 0.002462287 5 1 -0.002071229 0.001170956 -0.003885738 6 6 0.003982131 0.001289513 0.002462454 7 1 -0.002071075 -0.001171142 -0.003885684 8 6 0.051065156 0.018530797 0.024421093 9 1 -0.000357969 -0.000762396 0.001059872 10 1 0.002458540 0.001133013 0.001637822 11 6 -0.053706213 0.010209677 -0.025007422 12 1 -0.000606052 -0.001768824 -0.000982744 13 1 -0.000768145 -0.001636789 0.000293672 14 6 -0.053703119 -0.010212936 -0.025006497 15 1 -0.000768259 0.001636763 0.000293693 16 1 -0.000606221 0.001768841 -0.000982701 ------------------------------------------------------------------- Cartesian Forces: Max 0.053706213 RMS 0.017351075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008790 at pt 19 Maximum DWI gradient std dev = 0.001371140 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99315 # OF POINTS ALONG THE PATH = 73 # 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 -0.144657 1.346762 -0.439777 2 1 0 -0.167547 1.096961 -1.529758 3 1 0 -0.170437 2.453884 -0.324114 4 6 0 -1.232000 0.671551 0.302609 5 1 0 -1.915395 1.269616 0.917817 6 6 0 -1.231936 -0.671663 0.302607 7 1 0 -1.915273 -1.269796 0.917811 8 6 0 -0.144525 -1.346769 -0.439780 9 1 0 -0.167442 -1.096965 -1.529761 10 1 0 -0.170209 -2.453895 -0.324124 11 6 0 1.273844 0.760819 0.156847 12 1 0 1.388667 1.173119 1.186911 13 1 0 2.086987 1.173980 -0.485090 14 6 0 1.273911 -0.760709 0.156842 15 1 0 2.087094 -1.173791 -0.485097 16 1 0 1.388777 -1.173004 1.186904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118473 0.000000 3 H 1.113447 1.815166 0.000000 4 C 1.479650 2.161390 2.167120 0.000000 5 H 2.232605 3.012541 2.447399 1.096900 0.000000 6 C 2.409844 2.760166 3.359852 1.343214 2.148061 7 H 3.438678 3.827099 4.295652 2.148061 2.539412 8 C 2.693530 2.675891 3.802501 2.409846 3.438679 9 H 2.675890 2.193926 3.749950 2.760165 3.827098 10 H 3.802502 3.749952 4.907780 3.359852 4.295652 11 C 1.646643 2.243933 2.276783 2.511667 3.318010 12 H 2.242175 3.131755 2.520786 2.810953 3.316405 13 H 2.238781 2.485998 2.600007 3.447982 4.242211 14 C 2.609544 2.893675 3.556834 2.890019 3.856550 15 H 3.366890 3.366160 4.275791 3.878422 4.894724 16 H 3.368491 3.867187 4.227132 3.324580 4.117809 6 7 8 9 10 6 C 0.000000 7 H 1.096900 0.000000 8 C 1.479651 2.232606 0.000000 9 H 2.161388 3.012539 1.118474 0.000000 10 H 2.167119 2.447395 1.113447 1.815165 0.000000 11 C 2.890014 3.856544 2.609533 2.893667 3.556826 12 H 3.324571 4.117799 3.368477 3.867177 4.227121 13 H 3.878416 4.894718 3.366879 3.366151 4.275783 14 C 2.511662 3.318003 1.646629 2.243924 2.276772 15 H 3.447980 4.242206 2.238772 2.485992 2.599999 16 H 2.810953 3.316402 2.242166 3.131751 2.520778 11 12 13 14 15 11 C 0.000000 12 H 1.115441 0.000000 13 H 1.115342 1.811971 0.000000 14 C 1.521528 2.194061 2.194582 0.000000 15 H 2.194581 2.965029 2.347770 1.115342 0.000000 16 H 2.194060 2.346123 2.965028 1.115441 1.811970 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): 4.6471489 4.4557920 2.6897566 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7862484598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000215 0.000000 -0.000325 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.933832578215E-02 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.043930745 -0.015759136 0.022197620 2 1 -0.000132747 0.000730848 0.001068845 3 1 0.002370545 -0.000979494 0.001659504 4 6 0.004174917 -0.000935508 0.001946273 5 1 -0.001918506 0.001096710 -0.003823956 6 6 0.004174781 0.000935703 0.001946440 7 1 -0.001918381 -0.001096872 -0.003823892 8 6 0.043926031 0.015761380 0.022196317 9 1 -0.000132701 -0.000730874 0.001068787 10 1 0.002370287 0.000979598 0.001659440 11 6 -0.046798987 0.007534213 -0.022204544 12 1 -0.000719647 -0.001672871 -0.000937359 13 1 -0.000905410 -0.001502834 0.000093600 14 6 -0.046795666 -0.007536588 -0.022203402 15 1 -0.000905483 0.001502821 0.000093622 16 1 -0.000719779 0.001672903 -0.000937297 ------------------------------------------------------------------- Cartesian Forces: Max 0.046798987 RMS 0.015097586 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.001681538 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24259 # OF POINTS ALONG THE PATH = 74 # 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 -0.129400 1.341374 -0.431795 2 1 0 -0.167796 1.100268 -1.525182 3 1 0 -0.159980 2.449894 -0.316503 4 6 0 -1.230395 0.671233 0.303240 5 1 0 -1.924011 1.274535 0.900814 6 6 0 -1.230331 -0.671345 0.303237 7 1 0 -1.923888 -1.274716 0.900809 8 6 0 -0.129270 -1.341380 -0.431799 9 1 0 -0.167691 -1.100273 -1.525184 10 1 0 -0.159752 -2.449905 -0.316514 11 6 0 1.257472 0.763164 0.148978 12 1 0 1.385343 1.165865 1.183006 13 1 0 2.082884 1.167599 -0.485223 14 6 0 1.257541 -0.763055 0.148973 15 1 0 2.082990 -1.167410 -0.485230 16 1 0 1.385453 -1.165749 1.182999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.120312 0.000000 3 H 1.114919 1.811755 0.000000 4 C 1.483764 2.157849 2.166450 0.000000 5 H 2.236278 3.000019 2.444408 1.096435 0.000000 6 C 2.409016 2.758751 3.357360 1.342578 2.150521 7 H 3.440923 3.822282 4.297202 2.150521 2.549251 8 C 2.682754 2.675559 3.793151 2.409018 3.440924 9 H 2.675557 2.200541 3.750288 2.758751 3.822282 10 H 3.793152 3.750289 4.899799 3.357360 4.297202 11 C 1.610912 2.224374 2.251866 2.494341 3.308866 12 H 2.220999 3.122632 2.507047 2.803701 3.323141 13 H 2.219741 2.480243 2.589051 3.441783 4.241195 14 C 2.586410 2.882075 3.542468 2.875901 3.852182 15 H 3.345373 3.360045 4.259610 3.870506 4.892879 16 H 3.344848 3.857676 4.208295 3.315289 4.121549 6 7 8 9 10 6 C 0.000000 7 H 1.096435 0.000000 8 C 1.483765 2.236278 0.000000 9 H 2.157848 3.000017 1.120313 0.000000 10 H 2.166449 2.444405 1.114920 1.811754 0.000000 11 C 2.875896 3.852177 2.586400 2.882067 3.542460 12 H 3.315280 4.121539 3.344836 3.857667 4.208286 13 H 3.870500 4.892873 3.345363 3.360037 4.259602 14 C 2.494337 3.308859 1.610901 2.224367 2.251857 15 H 3.441781 4.241191 2.219734 2.480238 2.589045 16 H 2.803701 3.323138 2.220992 3.122627 2.507041 11 12 13 14 15 11 C 0.000000 12 H 1.117020 0.000000 13 H 1.116728 1.808191 0.000000 14 C 1.526219 2.192325 2.193358 0.000000 15 H 2.193357 2.951931 2.335008 1.116729 0.000000 16 H 2.192325 2.331614 2.951930 1.117020 1.808190 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): 4.6783958 4.5162029 2.7108612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1139236611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000243 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = 0.225311927264E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.034339625 -0.011819571 0.018761816 2 1 0.000010408 0.000731608 0.000988311 3 1 0.002165456 -0.000750707 0.001643773 4 6 0.004010515 -0.000619802 0.001389217 5 1 -0.001729643 0.000962889 -0.003644871 6 6 0.004010233 0.000619953 0.001389376 7 1 -0.001729558 -0.000963021 -0.003644799 8 6 0.034335116 0.011820839 0.018760387 9 1 0.000010420 -0.000731632 0.000988235 10 1 0.002165217 0.000750785 0.001643707 11 6 -0.037159092 0.004408803 -0.018220096 12 1 -0.000714967 -0.001509488 -0.000818649 13 1 -0.000921320 -0.001303895 -0.000099471 14 6 -0.037155997 -0.004410219 -0.018218917 15 1 -0.000921352 0.001303912 -0.000099446 16 1 -0.000715061 0.001509548 -0.000818574 ------------------------------------------------------------------- Cartesian Forces: Max 0.037159092 RMS 0.011996379 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002405210 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49200 # OF POINTS ALONG THE PATH = 75 # 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 -0.114733 1.336571 -0.423307 2 1 0 -0.167570 1.104801 -1.519934 3 1 0 -0.147878 2.446269 -0.306666 4 6 0 -1.228474 0.670961 0.303758 5 1 0 -1.934260 1.280056 0.880024 6 6 0 -1.228409 -0.671073 0.303756 7 1 0 -1.934138 -1.280239 0.880019 8 6 0 -0.114606 -1.336576 -0.423311 9 1 0 -0.167465 -1.104806 -1.519937 10 1 0 -0.147651 -2.446279 -0.306677 11 6 0 1.241464 0.764609 0.140912 12 1 0 1.381442 1.157566 1.178804 13 1 0 2.077803 1.160644 -0.486525 14 6 0 1.241534 -0.764500 0.140908 15 1 0 2.077910 -1.160455 -0.486531 16 1 0 1.381551 -1.157450 1.178797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122096 0.000000 3 H 1.116304 1.808851 0.000000 4 C 1.487306 2.153970 2.166108 0.000000 5 H 2.238871 2.985248 2.441198 1.095999 0.000000 6 C 2.408221 2.757708 3.355292 1.342034 2.153420 7 H 3.443339 3.816929 4.299512 2.153420 2.560295 8 C 2.673147 2.676885 3.784790 2.408223 3.443340 9 H 2.676882 2.209607 3.752671 2.757707 3.816929 10 H 3.784790 3.752673 4.892548 3.355293 4.299512 11 C 1.576310 2.204431 2.226786 2.477071 3.301090 12 H 2.199395 3.112138 2.491223 2.795380 3.331389 13 H 2.200491 2.472398 2.576593 3.434502 4.240090 14 C 2.563649 2.870236 3.527014 2.861470 3.848659 15 H 3.323675 3.352832 4.242044 3.861452 4.890918 16 H 3.320503 3.847168 4.187188 3.304695 4.126173 6 7 8 9 10 6 C 0.000000 7 H 1.095999 0.000000 8 C 1.487306 2.238870 0.000000 9 H 2.153969 2.985247 1.122097 0.000000 10 H 2.166108 2.441195 1.116304 1.808851 0.000000 11 C 2.861464 3.848653 2.563641 2.870229 3.527007 12 H 3.304686 4.126164 3.320493 3.847160 4.187180 13 H 3.861447 4.890912 3.323667 3.352824 4.242038 14 C 2.477069 3.301085 1.576303 2.204426 2.226780 15 H 3.434501 4.240086 2.200486 2.472393 2.576589 16 H 2.795381 3.331387 2.199391 3.112135 2.491219 11 12 13 14 15 11 C 0.000000 12 H 1.118582 0.000000 13 H 1.118027 1.805061 0.000000 14 C 1.529109 2.188867 2.190707 0.000000 15 H 2.190708 2.937963 2.321100 1.118027 0.000000 16 H 2.188867 2.315015 2.937963 1.118583 1.805061 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): 4.7107725 4.5780215 2.7315951 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4540803430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000288 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.309970778267E-02 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.022379122 -0.006681251 0.014079889 2 1 0.000049160 0.000779279 0.000808947 3 1 0.001793302 -0.000441434 0.001572908 4 6 0.003314462 -0.000317533 0.000743568 5 1 -0.001481671 0.000727898 -0.003282025 6 6 0.003314038 0.000317585 0.000743692 7 1 -0.001481639 -0.000727995 -0.003281950 8 6 0.022375624 0.006681641 0.014078637 9 1 0.000049150 -0.000779312 0.000808867 10 1 0.001793109 0.000441486 0.001572847 11 6 -0.024711726 0.001084070 -0.013027704 12 1 -0.000554269 -0.001243180 -0.000624943 13 1 -0.000787389 -0.001012317 -0.000270555 14 6 -0.024709549 -0.001084580 -0.013026777 15 1 -0.000787392 0.001012371 -0.000270528 16 1 -0.000554331 0.001243273 -0.000624873 ------------------------------------------------------------------- Cartesian Forces: Max 0.024711726 RMS 0.008065769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011340 at pt 19 Maximum DWI gradient std dev = 0.004249349 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74126 # OF POINTS ALONG THE PATH = 76 # 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 -0.101492 1.333464 -0.413792 2 1 0 -0.167484 1.113093 -1.513711 3 1 0 -0.133087 2.443842 -0.291632 4 6 0 -1.226238 0.670736 0.303941 5 1 0 -1.948603 1.286287 0.851562 6 6 0 -1.226174 -0.670849 0.303939 7 1 0 -1.948480 -1.286470 0.851558 8 6 0 -0.101367 -1.333470 -0.413797 9 1 0 -0.167379 -1.113099 -1.513715 10 1 0 -0.132862 -2.443852 -0.291644 11 6 0 1.226760 0.764417 0.132510 12 1 0 1.377800 1.147496 1.174184 13 1 0 2.071726 1.152876 -0.490119 14 6 0 1.226831 -0.764308 0.132507 15 1 0 2.071833 -1.152686 -0.490125 16 1 0 1.377908 -1.147379 1.174178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123717 0.000000 3 H 1.117524 1.807084 0.000000 4 C 1.489766 2.149534 2.166470 0.000000 5 H 2.239457 2.965957 2.437811 1.095720 0.000000 6 C 2.407762 2.758102 3.354228 1.341585 2.156891 7 H 3.446235 3.811083 4.303228 2.156890 2.572758 8 C 2.666935 2.683255 3.779421 2.407764 3.446236 9 H 2.683252 2.226192 3.761182 2.758101 3.811082 10 H 3.779421 3.761184 4.887694 3.354229 4.303228 11 C 1.544835 2.185300 2.202170 2.460765 3.297319 12 H 2.178200 3.100623 2.472227 2.786689 3.344892 13 H 2.182043 2.462394 2.562653 3.426304 4.240395 14 C 2.542348 2.859857 3.510199 2.847155 3.847774 15 H 3.303045 3.346046 4.223279 3.851322 4.890053 16 H 3.296188 3.837020 4.162761 3.293089 4.134306 6 7 8 9 10 6 C 0.000000 7 H 1.095720 0.000000 8 C 1.489766 2.239456 0.000000 9 H 2.149534 2.965956 1.123717 0.000000 10 H 2.166469 2.437809 1.117524 1.807084 0.000000 11 C 2.847150 3.847768 2.542342 2.859851 3.510195 12 H 3.293081 4.134298 3.296181 3.837013 4.162755 13 H 3.851317 4.890047 3.303040 3.346039 4.223275 14 C 2.460764 3.297316 1.544831 2.185297 2.202167 15 H 3.426303 4.240392 2.182041 2.462392 2.562652 16 H 2.786690 3.344890 2.178198 3.100622 2.472226 11 12 13 14 15 11 C 0.000000 12 H 1.120110 0.000000 13 H 1.119167 1.803182 0.000000 14 C 1.528724 2.182401 2.185658 0.000000 15 H 2.185659 2.922746 2.305561 1.119167 0.000000 16 H 2.182402 2.294875 2.922745 1.120110 1.803181 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): 4.7427766 4.6390654 2.7498856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7886440786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000383 0.000000 -0.000669 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.639393486190E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.009237473 -0.000782871 0.008499698 2 1 -0.000035007 0.000889659 0.000544674 3 1 0.001163650 -0.000083212 0.001406911 4 6 0.001739698 0.000000383 -0.000097577 5 1 -0.001090432 0.000300345 -0.002596986 6 6 0.001739223 -0.000000502 -0.000097510 7 1 -0.001090467 -0.000300407 -0.002596924 8 6 0.009235887 0.000782712 0.008499018 9 1 -0.000035010 -0.000889709 0.000544617 10 1 0.001163545 0.000083245 0.001406872 11 6 -0.010356000 -0.001474742 -0.006992749 12 1 -0.000179874 -0.000811101 -0.000380781 13 1 -0.000478669 -0.000588348 -0.000383072 14 6 -0.010355424 0.001474907 -0.006992402 15 1 -0.000478669 0.000588425 -0.000383048 16 1 -0.000179923 0.000811215 -0.000380743 ------------------------------------------------------------------- Cartesian Forces: Max 0.010356000 RMS 0.003727856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009377 at pt 33 Maximum DWI gradient std dev = 0.010572517 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98934 # OF POINTS ALONG THE PATH = 77 # 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 -0.093467 1.336428 -0.402177 2 1 0 -0.169848 1.134440 -1.505995 3 1 0 -0.117381 2.445918 -0.262903 4 6 0 -1.225092 0.670588 0.302210 5 1 0 -1.972071 1.290494 0.811047 6 6 0 -1.225028 -0.670701 0.302208 7 1 0 -1.971949 -1.290679 0.811043 8 6 0 -0.093343 -1.336434 -0.402182 9 1 0 -0.169743 -1.134447 -1.505999 10 1 0 -0.117157 -2.445927 -0.262916 11 6 0 1.218692 0.761967 0.124213 12 1 0 1.380559 1.136745 1.168591 13 1 0 2.065960 1.145989 -0.499358 14 6 0 1.218764 -0.761857 0.124210 15 1 0 2.066067 -1.145798 -0.499364 16 1 0 1.380666 -1.136626 1.168586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124744 0.000000 3 H 1.118453 1.807762 0.000000 4 C 1.489993 2.144365 2.167527 0.000000 5 H 2.236777 2.939564 2.434799 1.095982 0.000000 6 C 2.409389 2.764333 3.355524 1.341288 2.159461 7 H 3.449969 3.807549 4.307544 2.159461 2.581173 8 C 2.672862 2.707300 3.784992 2.409390 3.449970 9 H 2.707298 2.268887 3.790388 2.764332 3.807548 10 H 3.784992 3.790389 4.891845 3.355525 4.307545 11 C 1.526058 2.173559 2.184180 2.451961 3.306365 12 H 2.163316 3.091469 2.450905 2.785199 3.375145 13 H 2.169986 2.451998 2.552001 3.420459 4.247792 14 C 2.530184 2.860376 3.496421 2.838311 3.855556 15 H 3.291577 3.348449 4.209962 3.843631 4.894819 16 H 3.279689 3.836042 4.138590 3.287340 4.154466 6 7 8 9 10 6 C 0.000000 7 H 1.095982 0.000000 8 C 1.489993 2.236776 0.000000 9 H 2.144365 2.939565 1.124744 0.000000 10 H 2.167527 2.434797 1.118453 1.807762 0.000000 11 C 2.838307 3.855551 2.530181 2.860372 3.496419 12 H 3.287334 4.154460 3.279685 3.836037 4.138587 13 H 3.843628 4.894815 3.291574 3.348445 4.209961 14 C 2.451961 3.306363 1.526058 2.173558 2.184180 15 H 3.420460 4.247791 2.169986 2.451997 2.552002 16 H 2.785201 3.375144 2.163317 3.091469 2.450906 11 12 13 14 15 11 C 0.000000 12 H 1.121332 0.000000 13 H 1.119901 1.803307 0.000000 14 C 1.523823 2.172924 2.178636 0.000000 15 H 2.178637 2.908951 2.291787 1.119901 0.000000 16 H 2.172925 2.273370 2.908951 1.121332 1.803307 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): 4.7610769 4.6802517 2.7535285 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9771787557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000545 0.000000 -0.000815 Rot= 1.000000 0.000000 0.000451 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.789247884754E-02 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.001012116 0.002912700 0.004429169 2 1 -0.000113681 0.000975007 0.000364377 3 1 0.000359777 0.000064302 0.001102067 4 6 -0.000623121 0.000264180 -0.001176295 5 1 -0.000407745 -0.000294189 -0.001507986 6 6 -0.000623422 -0.000264467 -0.001176311 7 1 -0.000407826 0.000294161 -0.001507969 8 6 0.001012109 -0.002912859 0.004429081 9 1 -0.000113636 -0.000975054 0.000364364 10 1 0.000359777 -0.000064286 0.001102071 11 6 -0.000394714 -0.000962138 -0.002597604 12 1 0.000306835 -0.000265176 -0.000223226 13 1 -0.000139069 -0.000136667 -0.000390410 14 6 -0.000395093 0.000962520 -0.002597692 15 1 -0.000139094 0.000136705 -0.000390407 16 1 0.000306787 0.000265261 -0.000223227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429169 RMS 0.001356676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002237 at pt 32 Maximum DWI gradient std dev = 0.033358054 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22796 # OF POINTS ALONG THE PATH = 78 # 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 -0.091749 1.345177 -0.389968 2 1 0 -0.172947 1.167361 -1.497855 3 1 0 -0.110673 2.451894 -0.225576 4 6 0 -1.227610 0.670436 0.296938 5 1 0 -1.993743 1.287946 0.779389 6 6 0 -1.227547 -0.670549 0.296936 7 1 0 -1.993623 -1.288132 0.779386 8 6 0 -0.091624 -1.345183 -0.389974 9 1 0 -0.172840 -1.167369 -1.497860 10 1 0 -0.110448 -2.451903 -0.225588 11 6 0 1.220056 0.760793 0.117882 12 1 0 1.395445 1.131869 1.161895 13 1 0 2.062423 1.143593 -0.513671 14 6 0 1.220127 -0.760682 0.117878 15 1 0 2.062529 -1.143401 -0.513677 16 1 0 1.395551 -1.131747 1.161889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125000 0.000000 3 H 1.119020 1.809032 0.000000 4 C 1.489058 2.140217 2.166601 0.000000 5 H 2.233440 2.918164 2.431190 1.095919 0.000000 6 C 2.413509 2.776935 3.357093 1.340985 2.157666 7 H 3.452366 3.811841 4.306187 2.157666 2.576079 8 C 2.690360 2.747161 3.800681 2.413510 3.452366 9 H 2.747159 2.334730 3.836878 2.776934 3.811840 10 H 3.800682 3.836879 4.903796 3.357094 4.306187 11 C 1.523236 2.171718 2.179134 2.455870 3.323250 12 H 2.159982 3.087942 2.436377 2.800266 3.414275 13 H 2.167116 2.442553 2.552841 3.421298 4.259733 14 C 2.532502 2.875517 3.494229 2.841052 3.868260 15 H 3.293817 3.362377 4.210932 3.843450 4.902735 16 H 3.279554 3.849717 4.127499 3.298026 4.181930 6 7 8 9 10 6 C 0.000000 7 H 1.095919 0.000000 8 C 1.489059 2.233440 0.000000 9 H 2.140217 2.918164 1.125000 0.000000 10 H 2.166601 2.431189 1.119020 1.809032 0.000000 11 C 2.841050 3.868258 2.532501 2.875515 3.494228 12 H 3.298023 4.181926 3.279551 3.849715 4.127498 13 H 3.843449 4.902733 3.293817 3.362376 4.210932 14 C 2.455870 3.323249 1.523236 2.171718 2.179134 15 H 3.421298 4.259733 2.167117 2.442552 2.552841 16 H 2.800267 3.414274 2.159983 3.087942 2.436378 11 12 13 14 15 11 C 0.000000 12 H 1.121794 0.000000 13 H 1.120257 1.803473 0.000000 14 C 1.521475 2.168515 2.175909 0.000000 15 H 2.175909 2.903342 2.286994 1.120257 0.000000 16 H 2.168515 2.263615 2.903341 1.121794 1.803473 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): 4.7545661 4.6840630 2.7367150 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9133891889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000276 0.000000 -0.000303 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.874180295850E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.81D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000283787 0.002618921 0.003403039 2 1 -0.000034254 0.000864310 0.000360154 3 1 0.000097764 -0.000061617 0.000859003 4 6 -0.001093194 0.000126492 -0.001666211 5 1 -0.000229579 -0.000238451 -0.000741828 6 6 -0.001093341 -0.000126710 -0.001666254 7 1 -0.000229620 0.000238435 -0.000741840 8 6 0.000283916 -0.002618984 0.003403021 9 1 -0.000034189 -0.000864338 0.000360157 10 1 0.000097768 0.000061628 0.000859016 11 6 0.000680603 -0.000070753 -0.001647762 12 1 0.000406135 -0.000083948 -0.000221125 13 1 -0.000111164 -0.000046768 -0.000345216 14 6 0.000680439 0.000071007 -0.001647810 15 1 -0.000111181 0.000046772 -0.000345218 16 1 0.000406110 0.000084003 -0.000221127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403039 RMS 0.001086560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031932873 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47479 # OF POINTS ALONG THE PATH = 79 # 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 -0.090711 1.354263 -0.377398 2 1 0 -0.174240 1.202834 -1.489160 3 1 0 -0.107179 2.457234 -0.186620 4 6 0 -1.231367 0.670221 0.290185 5 1 0 -2.010908 1.284183 0.755766 6 6 0 -1.231305 -0.670335 0.290183 7 1 0 -2.010789 -1.284371 0.755762 8 6 0 -0.090586 -1.354270 -0.377404 9 1 0 -0.174130 -1.202843 -1.489165 10 1 0 -0.106953 -2.457243 -0.186631 11 6 0 1.222791 0.760478 0.112058 12 1 0 1.414298 1.129403 1.154250 13 1 0 2.058355 1.141810 -0.529970 14 6 0 1.222861 -0.760366 0.112054 15 1 0 2.058460 -1.141618 -0.529977 16 1 0 1.414403 -1.129279 1.154244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125132 0.000000 3 H 1.119470 1.809593 0.000000 4 C 1.488180 2.137116 2.164384 0.000000 5 H 2.230725 2.901666 2.426588 1.096084 0.000000 6 C 2.417772 2.791453 3.357483 1.340556 2.155154 7 H 3.454439 3.820835 4.302491 2.155154 2.568554 8 C 2.708533 2.789584 3.816312 2.417772 3.454439 9 H 2.789584 2.405678 3.885521 2.791453 3.820834 10 H 3.816312 3.885521 4.914477 3.357483 4.302491 11 C 1.522313 2.170547 2.176468 2.462269 3.338479 12 H 2.159064 3.084876 2.424038 2.820815 3.451780 13 H 2.164924 2.430689 2.556906 3.423057 4.269929 14 C 2.537064 2.893084 3.494448 2.846322 3.879667 15 H 3.297217 3.376602 4.214217 3.844267 4.908911 16 H 3.283181 3.866539 4.120219 3.314347 4.209079 6 7 8 9 10 6 C 0.000000 7 H 1.096084 0.000000 8 C 1.488180 2.230725 0.000000 9 H 2.137116 2.901666 1.125132 0.000000 10 H 2.164384 2.426587 1.119470 1.809593 0.000000 11 C 2.846321 3.879665 2.537063 2.893083 3.494447 12 H 3.314345 4.209076 3.283180 3.866538 4.120218 13 H 3.844266 4.908910 3.297217 3.376602 4.214217 14 C 2.462269 3.338478 1.522312 2.170547 2.176468 15 H 3.423057 4.269929 2.164924 2.430688 2.556906 16 H 2.820816 3.451780 2.159065 3.084876 2.424038 11 12 13 14 15 11 C 0.000000 12 H 1.122027 0.000000 13 H 1.120617 1.803208 0.000000 14 C 1.520844 2.166575 2.174516 0.000000 15 H 2.174516 2.899845 2.283429 1.120617 0.000000 16 H 2.166575 2.258681 2.899844 1.122027 1.803208 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): 4.7438341 4.6810075 2.7170400 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073812166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000005 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.941152706093E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000181287 0.002029640 0.002664977 2 1 -0.000002495 0.000712650 0.000353938 3 1 0.000058084 -0.000129056 0.000675432 4 6 -0.000852705 0.000066927 -0.001506840 5 1 -0.000185521 -0.000134409 -0.000469233 6 6 -0.000852772 -0.000067048 -0.001506883 7 1 -0.000185541 0.000134397 -0.000469246 8 6 0.000181435 -0.002029668 0.002664968 9 1 -0.000002433 -0.000712666 0.000353943 10 1 0.000058076 0.000129067 0.000675441 11 6 0.000583299 0.000009362 -0.001232790 12 1 0.000337703 -0.000056987 -0.000215128 13 1 -0.000119668 -0.000045874 -0.000270322 14 6 0.000583238 -0.000009229 -0.001232806 15 1 -0.000119678 0.000045869 -0.000270322 16 1 0.000337691 0.000057026 -0.000215128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664977 RMS 0.000860038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031312570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72417 # OF POINTS ALONG THE PATH = 80 # 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 -0.089745 1.363235 -0.364749 2 1 0 -0.174994 1.239603 -1.479910 3 1 0 -0.104076 2.461658 -0.146856 4 6 0 -1.235137 0.669994 0.283058 5 1 0 -2.026384 1.280556 0.733960 6 6 0 -1.235075 -0.670109 0.283056 7 1 0 -2.026266 -1.280745 0.733955 8 6 0 -0.089619 -1.363242 -0.364754 9 1 0 -0.174880 -1.239612 -1.479916 10 1 0 -0.103850 -2.461667 -0.146867 11 6 0 1.225465 0.760223 0.106325 12 1 0 1.433557 1.127330 1.146168 13 1 0 2.053761 1.139911 -0.546601 14 6 0 1.225536 -0.760111 0.106322 15 1 0 2.053866 -1.139720 -0.546607 16 1 0 1.433662 -1.127203 1.146162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125228 0.000000 3 H 1.119918 1.809829 0.000000 4 C 1.487334 2.134577 2.161987 0.000000 5 H 2.228132 2.886269 2.422005 1.096435 0.000000 6 C 2.421966 2.806924 3.357372 1.340103 2.152807 7 H 3.456573 3.831523 4.298398 2.152807 2.561301 8 C 2.726477 2.832960 3.831129 2.421966 3.456573 9 H 2.832960 2.479215 3.934649 2.806923 3.831522 10 H 3.831129 3.934649 4.923325 3.357372 4.298399 11 C 1.521615 2.169616 2.174089 2.468591 3.352491 12 H 2.158465 3.081612 2.411776 2.841838 3.487777 13 H 2.162767 2.418337 2.561849 3.424326 4.278692 14 C 2.541745 2.911438 3.494533 2.851552 3.890146 15 H 3.300443 3.391172 4.217397 3.844600 4.913861 16 H 3.287234 3.884045 4.112963 3.331270 4.235462 6 7 8 9 10 6 C 0.000000 7 H 1.096435 0.000000 8 C 1.487334 2.228132 0.000000 9 H 2.134577 2.886269 1.125228 0.000000 10 H 2.161987 2.422005 1.119918 1.809829 0.000000 11 C 2.851551 3.890145 2.541745 2.911438 3.494533 12 H 3.331268 4.235460 3.287233 3.884044 4.112962 13 H 3.844600 4.913861 3.300443 3.391173 4.217397 14 C 2.468591 3.352491 1.521615 2.169616 2.174089 15 H 3.424326 4.278692 2.162767 2.418337 2.561850 16 H 2.841839 3.487778 2.158465 3.081612 2.411776 11 12 13 14 15 11 C 0.000000 12 H 1.122204 0.000000 13 H 1.120959 1.802853 0.000000 14 C 1.520334 2.164945 2.173097 0.000000 15 H 2.173097 2.896512 2.279631 1.120959 0.000000 16 H 2.164945 2.254533 2.896512 1.122204 1.802853 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): 4.7322839 4.6779137 2.6978302 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000804258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000067 0.000000 0.000116 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.993634292470E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000124858 0.001564635 0.002020360 2 1 0.000005709 0.000571083 0.000346542 3 1 0.000041368 -0.000176297 0.000509771 4 6 -0.000598514 0.000069112 -0.001199467 5 1 -0.000119248 -0.000100028 -0.000351216 6 6 -0.000598536 -0.000069178 -0.001199495 7 1 -0.000119259 0.000100022 -0.000351223 8 6 0.000124991 -0.001564647 0.002020354 9 1 0.000005761 -0.000571091 0.000346547 10 1 0.000041354 0.000176305 0.000509775 11 6 0.000405807 0.000032595 -0.000940553 12 1 0.000249710 -0.000047565 -0.000190476 13 1 -0.000109745 -0.000039628 -0.000194943 14 6 0.000405790 -0.000032529 -0.000940555 15 1 -0.000109750 0.000039620 -0.000194943 16 1 0.000249703 0.000047591 -0.000190476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020360 RMS 0.000659441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041468902 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97363 # OF POINTS ALONG THE PATH = 81 # 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 -0.088811 1.372164 -0.352126 2 1 0 -0.175663 1.277406 -1.470063 3 1 0 -0.101103 2.465233 -0.106653 4 6 0 -1.238631 0.669769 0.275826 5 1 0 -2.040830 1.277019 0.712555 6 6 0 -1.238569 -0.669884 0.275823 7 1 0 -2.040712 -1.277210 0.712551 8 6 0 -0.088685 -1.372171 -0.352131 9 1 0 -0.175546 -1.277416 -1.470068 10 1 0 -0.100876 -2.465242 -0.106663 11 6 0 1.227881 0.759992 0.100598 12 1 0 1.452299 1.125260 1.137882 13 1 0 2.048881 1.138038 -0.562947 14 6 0 1.227951 -0.759880 0.100594 15 1 0 2.048986 -1.137846 -0.562953 16 1 0 1.452403 -1.125132 1.137876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125302 0.000000 3 H 1.120361 1.809801 0.000000 4 C 1.486529 2.132428 2.159619 0.000000 5 H 2.225528 2.871005 2.417746 1.096817 0.000000 6 C 2.426154 2.823088 3.356945 1.339652 2.150532 7 H 3.458704 3.842951 4.294073 2.150532 2.554229 8 C 2.744335 2.877081 3.845268 2.426154 3.458704 9 H 2.877081 2.554822 3.983951 2.823088 3.842950 10 H 3.845268 3.983951 4.930475 3.356945 4.294073 11 C 1.520984 2.169015 2.171865 2.474374 3.365454 12 H 2.157801 3.078114 2.399469 2.862117 3.522198 13 H 2.160784 2.406424 2.567505 3.424989 4.286252 14 C 2.546455 2.930466 3.494380 2.856332 3.899793 15 H 3.303752 3.406663 4.220577 3.844404 4.917833 16 H 3.291191 3.901811 4.105235 3.347606 4.260740 6 7 8 9 10 6 C 0.000000 7 H 1.096817 0.000000 8 C 1.486529 2.225528 0.000000 9 H 2.132428 2.871005 1.125302 0.000000 10 H 2.159619 2.417746 1.120361 1.809801 0.000000 11 C 2.856331 3.899792 2.546455 2.930466 3.494380 12 H 3.347604 4.260738 3.291190 3.901811 4.105234 13 H 3.844404 4.917833 3.303752 3.406664 4.220577 14 C 2.474374 3.365454 1.520984 2.169015 2.171865 15 H 3.424989 4.286252 2.160784 2.406424 2.567506 16 H 2.862118 3.522199 2.157801 3.078113 2.399469 11 12 13 14 15 11 C 0.000000 12 H 1.122382 0.000000 13 H 1.121272 1.802469 0.000000 14 C 1.519872 2.163342 2.171705 0.000000 15 H 2.171705 2.893186 2.275884 1.121272 0.000000 16 H 2.163342 2.250391 2.893185 1.122382 1.802469 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): 4.7198128 4.6759104 2.6794178 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957390905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000074 0.000000 0.000179 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.103342613974E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.76D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000078441 0.001182264 0.001469714 2 1 0.000010489 0.000441482 0.000338224 3 1 0.000028448 -0.000209969 0.000363705 4 6 -0.000391667 0.000079458 -0.000910525 5 1 -0.000060099 -0.000081327 -0.000266646 6 6 -0.000391669 -0.000079496 -0.000910539 7 1 -0.000060106 0.000081324 -0.000266650 8 6 0.000078547 -0.001182268 0.001469708 9 1 0.000010530 -0.000441485 0.000338226 10 1 0.000028430 0.000209974 0.000363708 11 6 0.000255577 0.000049045 -0.000700154 12 1 0.000173337 -0.000040038 -0.000161861 13 1 -0.000094582 -0.000031876 -0.000132449 14 6 0.000255576 -0.000049011 -0.000700154 15 1 -0.000094585 0.000031868 -0.000132448 16 1 0.000173333 0.000040056 -0.000161860 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469714 RMS 0.000490067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057117740 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22309 # OF POINTS ALONG THE PATH = 82 # 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 -0.087908 1.381062 -0.339530 2 1 0 -0.176294 1.316080 -1.459532 3 1 0 -0.098249 2.467950 -0.066115 4 6 0 -1.241820 0.669548 0.268519 5 1 0 -2.054390 1.273542 0.691337 6 6 0 -1.241758 -0.669663 0.268516 7 1 0 -2.054273 -1.273734 0.691332 8 6 0 -0.087781 -1.381068 -0.339536 9 1 0 -0.176174 -1.316090 -1.459538 10 1 0 -0.098022 -2.467959 -0.066125 11 6 0 1.230026 0.759788 0.094857 12 1 0 1.470434 1.123141 1.129433 13 1 0 2.043759 1.136218 -0.578962 14 6 0 1.230096 -0.759675 0.094853 15 1 0 2.043864 -1.136027 -0.578968 16 1 0 1.470538 -1.123011 1.129428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125362 0.000000 3 H 1.120798 1.809560 0.000000 4 C 1.485762 2.130613 2.157309 0.000000 5 H 2.222904 2.855748 2.413883 1.097203 0.000000 6 C 2.430342 2.839814 3.356219 1.339211 2.148300 7 H 3.460810 3.854888 4.289516 2.148300 2.547275 8 C 2.762130 2.921787 3.858732 2.430342 3.460810 9 H 2.921787 2.632170 4.033195 2.839814 3.854887 10 H 3.858732 4.033195 4.935909 3.356219 4.289516 11 C 1.520402 2.168715 2.169803 2.479581 3.377443 12 H 2.157036 3.074359 2.387177 2.881535 3.555128 13 H 2.159000 2.395077 2.573854 3.425060 4.292709 14 C 2.551192 2.950052 3.493992 2.860631 3.908659 15 H 3.307191 3.423057 4.223780 3.843703 4.920913 16 H 3.294992 3.919686 4.097001 3.363230 4.284916 6 7 8 9 10 6 C 0.000000 7 H 1.097203 0.000000 8 C 1.485762 2.222904 0.000000 9 H 2.130613 2.855748 1.125362 0.000000 10 H 2.157309 2.413883 1.120798 1.809560 0.000000 11 C 2.860630 3.908659 2.551192 2.950053 3.493992 12 H 3.363229 4.284915 3.294991 3.919686 4.097000 13 H 3.843703 4.920913 3.307192 3.423059 4.223780 14 C 2.479582 3.377443 1.520402 2.168714 2.169803 15 H 3.425060 4.292709 2.159000 2.395076 2.573854 16 H 2.881535 3.555128 2.157036 3.074359 2.387177 11 12 13 14 15 11 C 0.000000 12 H 1.122573 0.000000 13 H 1.121559 1.802079 0.000000 14 C 1.519464 2.161739 2.170365 0.000000 15 H 2.170365 2.889861 2.272244 1.121559 0.000000 16 H 2.161739 2.246151 2.889860 1.122573 1.802079 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): 4.7064570 4.6750983 2.6618002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947825009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000072 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.106239001971E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000040716 0.000855201 0.001005295 2 1 0.000014706 0.000322504 0.000329902 3 1 0.000017833 -0.000235198 0.000235545 4 6 -0.000235144 0.000089496 -0.000659369 5 1 -0.000013493 -0.000066784 -0.000197322 6 6 -0.000235138 -0.000089517 -0.000659374 7 1 -0.000013499 0.000066785 -0.000197323 8 6 0.000040794 -0.000855204 0.001005291 9 1 0.000014737 -0.000322505 0.000329903 10 1 0.000017812 0.000235202 0.000235547 11 6 0.000143711 0.000061608 -0.000496310 12 1 0.000111608 -0.000033091 -0.000135908 13 1 -0.000079980 -0.000025282 -0.000081829 14 6 0.000143715 -0.000061591 -0.000496310 15 1 -0.000079983 0.000025275 -0.000081828 16 1 0.000111605 0.000033102 -0.000135908 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005295 RMS 0.000349166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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 47 Maximum DWI gradient std dev = 0.081881177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47256 # OF POINTS ALONG THE PATH = 83 # 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 -0.087030 1.389859 -0.326929 2 1 0 -0.176867 1.355330 -1.448222 3 1 0 -0.095522 2.469735 -0.025358 4 6 0 -1.244756 0.669333 0.261136 5 1 0 -2.067200 1.270140 0.670177 6 6 0 -1.244695 -0.669448 0.261133 7 1 0 -2.067083 -1.270333 0.670172 8 6 0 -0.086902 -1.389866 -0.326935 9 1 0 -0.176742 -1.355341 -1.448227 10 1 0 -0.095295 -2.469743 -0.025368 11 6 0 1.231946 0.759609 0.089095 12 1 0 1.488097 1.120998 1.120794 13 1 0 2.038385 1.134445 -0.594749 14 6 0 1.232016 -0.759496 0.089091 15 1 0 2.038489 -1.134255 -0.594755 16 1 0 1.488201 -1.120866 1.120788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125416 0.000000 3 H 1.121227 1.809159 0.000000 4 C 1.485028 2.129057 2.155056 0.000000 5 H 2.220277 2.840463 2.410459 1.097587 0.000000 6 C 2.434492 2.856900 3.355167 1.338781 2.146121 7 H 3.462866 3.867120 4.284731 2.146121 2.540472 8 C 2.779725 2.966729 3.871374 2.434492 3.462866 9 H 2.966729 2.710671 4.081955 2.856900 3.867120 10 H 3.871374 4.081955 4.939478 3.355167 4.284731 11 C 1.519864 2.168635 2.167902 2.484311 3.388608 12 H 2.156203 3.070319 2.374996 2.900259 3.586842 13 H 2.157395 2.384229 2.580846 3.424600 4.298172 14 C 2.555911 2.969978 3.493335 2.864534 3.916875 15 H 3.310697 3.440093 4.226933 3.842549 4.923195 16 H 3.298633 3.937488 4.088306 3.378294 4.308229 6 7 8 9 10 6 C 0.000000 7 H 1.097587 0.000000 8 C 1.485028 2.220277 0.000000 9 H 2.129057 2.840463 1.125416 0.000000 10 H 2.155056 2.410459 1.121227 1.809159 0.000000 11 C 2.864533 3.916875 2.555911 2.969979 3.493335 12 H 3.378293 4.308228 3.298632 3.937488 4.088305 13 H 3.842549 4.923196 3.310697 3.440095 4.226933 14 C 2.484311 3.388608 1.519864 2.168635 2.167902 15 H 3.424600 4.298172 2.157395 2.384228 2.580846 16 H 2.900260 3.586843 2.156203 3.070319 2.374995 11 12 13 14 15 11 C 0.000000 12 H 1.122773 0.000000 13 H 1.121824 1.801690 0.000000 14 C 1.519105 2.160149 2.169074 0.000000 15 H 2.169074 2.886556 2.268700 1.121824 0.000000 16 H 2.160149 2.241864 2.886555 1.122773 1.801690 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): 4.6925640 4.6752145 2.6449395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974118156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000070 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.108213569349E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 0.000010392 0.000574312 0.000614668 2 1 0.000018316 0.000213878 0.000319746 3 1 0.000009152 -0.000252464 0.000123729 4 6 -0.000119995 0.000098303 -0.000442061 5 1 0.000022771 -0.000054896 -0.000139741 6 6 -0.000119988 -0.000098314 -0.000442065 7 1 0.000022766 0.000054899 -0.000139742 8 6 0.000010445 -0.000574314 0.000614666 9 1 0.000018336 -0.000213879 0.000319747 10 1 0.000009129 0.000252466 0.000123730 11 6 0.000064410 0.000071023 -0.000322345 12 1 0.000062003 -0.000026866 -0.000113722 13 1 -0.000067076 -0.000020037 -0.000040272 14 6 0.000064415 -0.000071015 -0.000322345 15 1 -0.000067078 0.000020030 -0.000040272 16 1 0.000062000 0.000026873 -0.000113722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614668 RMS 0.000234065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124445923 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72203 # OF POINTS ALONG THE PATH = 84 # 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 -0.086169 1.398466 -0.314279 2 1 0 -0.177357 1.394827 -1.436043 3 1 0 -0.092924 2.470508 0.015508 4 6 0 -1.247513 0.669124 0.253672 5 1 0 -2.079402 1.266845 0.648922 6 6 0 -1.247451 -0.669239 0.253669 7 1 0 -2.079285 -1.267039 0.648917 8 6 0 -0.086040 -1.398472 -0.314285 9 1 0 -0.177229 -1.394837 -1.436049 10 1 0 -0.092697 -2.470516 0.015497 11 6 0 1.233705 0.759451 0.083303 12 1 0 1.505470 1.118870 1.111912 13 1 0 2.032733 1.132713 -0.610437 14 6 0 1.233775 -0.759338 0.083299 15 1 0 2.032837 -1.132523 -0.610443 16 1 0 1.505574 -1.118737 1.111907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125470 0.000000 3 H 1.121641 1.808651 0.000000 4 C 1.484327 2.127678 2.152854 0.000000 5 H 2.217669 2.825108 2.407511 1.097968 0.000000 6 C 2.438554 2.874126 3.353754 1.338363 2.144012 7 H 3.464848 3.879423 4.279730 2.144012 2.533883 8 C 2.796938 3.011511 3.883016 2.438554 3.464848 9 H 3.011511 2.789664 4.129772 2.874126 3.879422 10 H 3.883016 4.129771 4.941024 3.353754 4.279730 11 C 1.519367 2.168688 2.166161 2.488699 3.399124 12 H 2.155344 3.065964 2.363026 2.918520 3.617673 13 H 2.155941 2.373779 2.588421 3.423684 4.302747 14 C 2.560554 2.990003 3.492367 2.868155 3.924600 15 H 3.314182 3.457465 4.229953 3.841005 4.924781 16 H 3.302115 3.955036 4.079211 3.393007 4.330982 6 7 8 9 10 6 C 0.000000 7 H 1.097968 0.000000 8 C 1.484327 2.217669 0.000000 9 H 2.127678 2.825108 1.125470 0.000000 10 H 2.152854 2.407511 1.121641 1.808651 0.000000 11 C 2.868155 3.924599 2.560554 2.990003 3.492367 12 H 3.393006 4.330980 3.302114 3.955036 4.079211 13 H 3.841005 4.924782 3.314183 3.457467 4.229954 14 C 2.488699 3.399124 1.519367 2.168688 2.166161 15 H 3.423684 4.302747 2.155941 2.373778 2.588421 16 H 2.918521 3.617674 2.155344 3.065964 2.363025 11 12 13 14 15 11 C 0.000000 12 H 1.122977 0.000000 13 H 1.122072 1.801301 0.000000 14 C 1.518789 2.158594 2.167824 0.000000 15 H 2.167824 2.883296 2.265236 1.122072 0.000000 16 H 2.158594 2.237608 2.883295 1.122977 1.801301 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): 4.6785667 4.6758936 2.6287935 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037763815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000070 0.000000 0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.109401826213E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 -0.000014274 0.000337246 0.000283441 2 1 0.000021176 0.000116313 0.000306546 3 1 0.000002108 -0.000262279 0.000026532 4 6 -0.000034028 0.000106046 -0.000252792 5 1 0.000051806 -0.000045483 -0.000091150 6 6 -0.000034019 -0.000106049 -0.000252793 7 1 0.000051802 0.000045488 -0.000091150 8 6 -0.000014243 -0.000337249 0.000283440 9 1 0.000021187 -0.000116313 0.000306546 10 1 0.000002084 0.000262280 0.000026534 11 6 0.000007759 0.000078124 -0.000172515 12 1 0.000021268 -0.000021554 -0.000094885 13 1 -0.000055828 -0.000015940 -0.000005177 14 6 0.000007765 -0.000078121 -0.000172516 15 1 -0.000055829 0.000015935 -0.000005177 16 1 0.000021266 0.000021556 -0.000094885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337249 RMS 0.000145822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210023960 at pt 94 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97152 # OF POINTS ALONG THE PATH = 85 # 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 -0.085321 1.406811 -0.301545 2 1 0 -0.177746 1.434302 -1.422939 3 1 0 -0.090460 2.470212 0.056403 4 6 0 -1.250145 0.668920 0.246121 5 1 0 -2.091095 1.263682 0.627453 6 6 0 -1.250083 -0.669036 0.246118 7 1 0 -2.090979 -1.263876 0.627448 8 6 0 -0.085191 -1.406818 -0.301551 9 1 0 -0.177614 -1.434312 -1.422945 10 1 0 -0.090233 -2.470220 0.056393 11 6 0 1.235350 0.759311 0.077475 12 1 0 1.522693 1.116790 1.102743 13 1 0 2.026776 1.131013 -0.626126 14 6 0 1.235420 -0.759197 0.077471 15 1 0 2.026880 -1.130824 -0.626132 16 1 0 1.522797 -1.116655 1.102737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125533 0.000000 3 H 1.122040 1.808088 0.000000 4 C 1.483657 2.126408 2.150701 0.000000 5 H 2.215097 2.809649 2.405069 1.098341 0.000000 6 C 2.442488 2.891313 3.351954 1.337956 2.141988 7 H 3.466737 3.891621 4.274527 2.141988 2.527558 8 C 2.813629 3.055821 3.893523 2.442488 3.466737 9 H 3.055821 2.868614 4.176287 2.891313 3.891621 10 H 3.893522 4.176287 4.940432 3.351954 4.274527 11 C 1.518909 2.168800 2.164578 2.492849 3.409121 12 H 2.154494 3.061271 2.351349 2.936498 3.647869 13 H 2.154616 2.363644 2.596533 3.422361 4.306498 14 C 2.565074 3.009935 3.491058 2.871584 3.931949 15 H 3.317580 3.474930 4.232781 3.839114 4.925733 16 H 3.305440 3.972187 4.069770 3.407533 4.353403 6 7 8 9 10 6 C 0.000000 7 H 1.098341 0.000000 8 C 1.483657 2.215097 0.000000 9 H 2.126408 2.809649 1.125533 0.000000 10 H 2.150701 2.405069 1.122040 1.808088 0.000000 11 C 2.871584 3.931949 2.565074 3.009935 3.491058 12 H 3.407531 4.353402 3.305440 3.972187 4.069769 13 H 3.839114 4.925734 3.317581 3.474932 4.232782 14 C 2.492849 3.409121 1.518909 2.168800 2.164578 15 H 3.422361 4.306498 2.154616 2.363643 2.596534 16 H 2.936499 3.647870 2.154494 3.061270 2.351348 11 12 13 14 15 11 C 0.000000 12 H 1.123179 0.000000 13 H 1.122307 1.800913 0.000000 14 C 1.518508 2.157090 2.166608 0.000000 15 H 2.166608 2.880101 2.261837 1.122307 0.000000 16 H 2.157090 2.233445 2.880100 1.123179 1.800913 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): 4.6768482 4.6648004 2.6133318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139884191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000071 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RAM1) = -0.109916610661E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 -0.000034695 0.000141217 -0.000001127 2 1 0.000023298 0.000030112 0.000290453 3 1 -0.000003559 -0.000265917 -0.000058054 4 6 0.000032316 0.000112867 -0.000086525 5 1 0.000075547 -0.000038171 -0.000049196 6 6 0.000032326 -0.000112865 -0.000086530 7 1 0.000075543 0.000038178 -0.000049196 8 6 -0.000034681 -0.000141221 -0.000001129 9 1 0.000023301 -0.000030110 0.000290456 10 1 -0.000003583 0.000265919 -0.000058054 11 6 -0.000033999 0.000083554 -0.000042171 12 1 -0.000013072 -0.000017162 -0.000078594 13 1 -0.000045837 -0.000012734 0.000025216 14 6 -0.000033991 -0.000083558 -0.000042171 15 1 -0.000045839 0.000012729 0.000025219 16 1 -0.000013076 0.000017162 -0.000078595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290456 RMS 0.000098185 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000432 at pt 152 Maximum DWI gradient std dev = 0.446960352 at pt 178 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22104 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.22104 2 -0.12260 -5.97152 3 -0.12248 -5.72203 4 -0.12228 -5.47256 5 -0.12199 -5.22309 6 -0.12159 -4.97363 7 -0.12107 -4.72417 8 -0.12039 -4.47479 9 -0.11953 -4.22796 10 -0.11805 -3.98934 11 -0.11475 -3.74126 12 -0.10940 -3.49200 13 -0.10232 -3.24259 14 -0.09392 -2.99315 15 -0.08461 -2.74371 16 -0.07474 -2.49426 17 -0.06461 -2.24482 18 -0.05447 -1.99538 19 -0.04451 -1.74595 20 -0.03492 -1.49653 21 -0.02586 -1.24712 22 -0.01757 -0.99772 23 -0.01037 -0.74831 24 -0.00471 -0.49889 25 -0.00116 -0.24948 26 0.00000 0.00000 27 -0.00095 0.24942 28 -0.00328 0.49875 29 -0.00627 0.74809 30 -0.00942 0.99742 31 -0.01247 1.24677 32 -0.01527 1.49614 33 -0.01777 1.74554 34 -0.01997 1.99496 35 -0.02186 2.24440 36 -0.02348 2.49384 37 -0.02485 2.74328 38 -0.02600 2.99271 39 -0.02696 3.24211 40 -0.02777 3.49149 41 -0.02846 3.74085 42 -0.02904 3.99019 43 -0.02954 4.23953 44 -0.02999 4.48889 45 -0.03038 4.73826 46 -0.03075 4.98765 47 -0.03108 5.23706 48 -0.03139 5.48648 49 -0.03168 5.73590 50 -0.03195 5.98534 51 -0.03221 6.23478 52 -0.03245 6.48422 53 -0.03269 6.73366 54 -0.03291 6.98309 55 -0.03312 7.23253 56 -0.03333 7.48197 57 -0.03353 7.73140 58 -0.03372 7.98082 59 -0.03391 8.23025 60 -0.03409 8.47967 61 -0.03427 8.72910 62 -0.03444 8.97853 63 -0.03461 9.22797 64 -0.03478 9.47741 65 -0.03494 9.72684 66 -0.03510 9.97626 67 -0.03525 10.22566 68 -0.03539 10.47505 69 -0.03552 10.72444 70 -0.03565 10.97384 71 -0.03577 11.22326 72 -0.03589 11.47269 73 -0.03600 11.72212 74 -0.03610 11.97155 75 -0.03620 12.22098 76 -0.03630 12.47040 77 -0.03639 12.71982 78 -0.03648 12.96924 79 -0.03656 13.21865 80 -0.03663 13.46805 81 -0.03671 13.71745 82 -0.03678 13.96683 83 -0.03684 14.21620 84 -0.03690 14.46555 85 -0.03695 14.71486 86 -0.03699 14.96409 87 -0.03703 15.21317 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 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 -0.085321 1.406811 -0.301545 2 1 0 -0.177746 1.434302 -1.422939 3 1 0 -0.090460 2.470212 0.056403 4 6 0 -1.250145 0.668920 0.246121 5 1 0 -2.091095 1.263682 0.627453 6 6 0 -1.250083 -0.669036 0.246118 7 1 0 -2.090979 -1.263876 0.627448 8 6 0 -0.085191 -1.406818 -0.301551 9 1 0 -0.177614 -1.434312 -1.422945 10 1 0 -0.090233 -2.470220 0.056393 11 6 0 1.235350 0.759311 0.077475 12 1 0 1.522693 1.116790 1.102743 13 1 0 2.026776 1.131013 -0.626126 14 6 0 1.235420 -0.759197 0.077471 15 1 0 2.026880 -1.130824 -0.626132 16 1 0 1.522797 -1.116655 1.102737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125533 0.000000 3 H 1.122040 1.808088 0.000000 4 C 1.483657 2.126408 2.150701 0.000000 5 H 2.215097 2.809649 2.405069 1.098341 0.000000 6 C 2.442488 2.891313 3.351954 1.337956 2.141988 7 H 3.466737 3.891621 4.274527 2.141988 2.527558 8 C 2.813629 3.055821 3.893523 2.442488 3.466737 9 H 3.055821 2.868614 4.176287 2.891313 3.891621 10 H 3.893522 4.176287 4.940432 3.351954 4.274527 11 C 1.518909 2.168800 2.164578 2.492849 3.409121 12 H 2.154494 3.061271 2.351349 2.936498 3.647869 13 H 2.154616 2.363644 2.596533 3.422361 4.306498 14 C 2.565074 3.009935 3.491058 2.871584 3.931949 15 H 3.317580 3.474930 4.232781 3.839114 4.925733 16 H 3.305440 3.972187 4.069770 3.407533 4.353403 6 7 8 9 10 6 C 0.000000 7 H 1.098341 0.000000 8 C 1.483657 2.215097 0.000000 9 H 2.126408 2.809649 1.125533 0.000000 10 H 2.150701 2.405069 1.122040 1.808088 0.000000 11 C 2.871584 3.931949 2.565074 3.009935 3.491058 12 H 3.407531 4.353402 3.305440 3.972187 4.069769 13 H 3.839114 4.925734 3.317581 3.474932 4.232782 14 C 2.492849 3.409121 1.518909 2.168800 2.164578 15 H 3.422361 4.306498 2.154616 2.363643 2.596534 16 H 2.936499 3.647870 2.154494 3.061270 2.351348 11 12 13 14 15 11 C 0.000000 12 H 1.123179 0.000000 13 H 1.122307 1.800913 0.000000 14 C 1.518508 2.157090 2.166608 0.000000 15 H 2.166608 2.880101 2.261837 1.122307 0.000000 16 H 2.157090 2.233445 2.880100 1.123179 1.800913 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): 4.6768482 4.6648004 2.6133318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129435 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.913163 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.917461 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875938 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167291 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.875938 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913163 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149957 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922199 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.924555 0.000000 0.000000 0.000000 14 C 0.000000 4.149957 0.000000 0.000000 15 H 0.000000 0.000000 0.924555 0.000000 16 H 0.000000 0.000000 0.000000 0.922199 Mulliken charges: 1 1 C -0.129435 2 H 0.086837 3 H 0.082539 4 C -0.167291 5 H 0.124062 6 C -0.167291 7 H 0.124062 8 C -0.129435 9 H 0.086837 10 H 0.082539 11 C -0.149957 12 H 0.077801 13 H 0.075445 14 C -0.149957 15 H 0.075445 16 H 0.077801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039941 4 C -0.043229 6 C -0.043229 8 C 0.039941 11 C 0.003288 14 C 0.003288 APT charges: 1 1 C -0.129435 2 H 0.086837 3 H 0.082539 4 C -0.167291 5 H 0.124062 6 C -0.167291 7 H 0.124062 8 C -0.129435 9 H 0.086837 10 H 0.082539 11 C -0.149957 12 H 0.077801 13 H 0.075445 14 C -0.149957 15 H 0.075445 16 H 0.077801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039941 4 C -0.043229 6 C -0.043229 8 C 0.039941 11 C 0.003288 14 C 0.003288 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0000 Z= -0.1330 Tot= 0.2436 N-N= 1.452139884191D+02 E-N=-2.460016895804D+02 KE=-2.164044778722D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 26.955 -0.001 43.767 -2.905 0.000 24.595 This type of calculation cannot be archived. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 7 minutes 23.2 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Oct 16 16:08:13 2015.