Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=50,recorrect=never,calcall) ram1 geom=connectivity ge nchk ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=3,57=2,71=1,131=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=2,116=1,135=40,140=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=50,44=3,71=1,131=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=2,116=1,135=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=50,44=3,71=1,131=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 1.25474 0.69931 -0.28664 H 1.84244 1.22351 -1.05727 C 1.25541 -0.69819 -0.28665 H 1.84367 -1.22182 -1.05724 C 0.38306 1.41445 0.51229 H 0.08885 1.04741 1.50747 H 0.27107 2.49834 0.37019 C 0.38442 -1.41412 0.51228 H 0.27342 -2.49812 0.37022 H 0.08989 -1.04734 1.50748 C -1.45635 0.69081 -0.25206 H -2.00134 1.24048 0.52981 H -1.30138 1.24089 -1.19153 C -1.45567 -0.69209 -0.25209 H -1.30008 -1.24198 -1.19157 H -2.00017 -1.24237 0.52969 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 = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. 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 1.254736 0.699306 -0.286641 2 1 0 1.842441 1.223514 -1.057266 3 6 0 1.255411 -0.698188 -0.286650 4 1 0 1.843671 -1.221822 -1.057242 5 6 0 0.383059 1.414450 0.512286 6 1 0 0.088850 1.047410 1.507474 7 1 0 0.271067 2.498340 0.370189 8 6 0 0.384416 -1.414122 0.512282 9 1 0 0.273424 -2.498121 0.370222 10 1 0 0.089892 -1.047338 1.507479 11 6 0 -1.456350 0.690810 -0.252063 12 1 0 -2.001336 1.240482 0.529813 13 1 0 -1.301382 1.240887 -1.191526 14 6 0 -1.455668 -0.692090 -0.252092 15 1 0 -1.300079 -1.241977 -1.191567 16 1 0 -2.000167 -1.242370 0.529692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101842 0.000000 3 C 1.397494 2.152067 0.000000 4 H 2.152069 2.445337 1.101842 0.000000 5 C 1.381860 2.151685 2.421267 3.398049 0.000000 6 H 2.167790 3.111910 2.761676 3.847932 1.100761 7 H 2.153035 2.476293 3.408543 4.283720 1.098887 8 C 2.421221 3.398006 1.381841 2.151699 2.828572 9 H 3.408515 4.283702 2.153030 2.476341 3.916684 10 H 2.761610 3.847872 2.167772 3.111909 2.671470 11 C 2.711320 3.437172 3.046991 3.898283 2.119270 12 H 3.400217 4.158574 3.877042 4.833815 2.390797 13 H 2.765116 3.146737 3.334067 3.996790 2.402174 14 C 3.046878 3.898124 2.711306 3.437226 2.898741 15 H 3.333849 3.996513 2.764979 3.146683 3.576684 16 H 3.876970 4.833701 3.400196 4.158591 3.569140 6 7 8 9 10 6 H 0.000000 7 H 1.852517 0.000000 8 C 2.671499 3.916683 0.000000 9 H 3.728028 4.996462 1.098887 0.000000 10 H 2.094748 3.728014 1.100769 1.852514 0.000000 11 C 2.368707 2.576496 2.898859 3.680847 2.916849 12 H 2.315594 2.602211 3.569180 4.379173 3.250106 13 H 3.042166 2.548085 3.576863 4.347327 3.802136 14 C 2.916756 3.680719 2.119318 2.576584 2.368765 15 H 3.802004 4.347132 2.402136 2.548136 3.042162 16 H 3.250098 4.379139 2.390824 2.602222 2.315696 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099632 1.858209 0.000000 14 C 1.382900 2.154986 2.154702 0.000000 15 H 2.154705 3.101211 2.482864 1.099634 0.000000 16 H 2.155009 2.482852 3.101202 1.100216 1.858186 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): 4.3763164 3.8583448 2.4541064 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 142.1993297319 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=895124. 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) = 0.111654645757 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=5.54D-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=1.66D-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 -1.10553 -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 0.10686 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 4.165129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165113 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169133 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890070 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897613 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212141 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895379 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.891992 0.000000 0.000000 0.000000 14 C 0.000000 4.212148 0.000000 0.000000 15 H 0.000000 0.000000 0.891997 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 APT charges: 1 1 C -0.165129 2 H 0.121456 3 C -0.165113 4 H 0.121462 5 C -0.169133 6 H 0.109930 7 H 0.102387 8 C -0.169142 9 H 0.102387 10 H 0.109931 11 C -0.212141 12 H 0.104621 13 H 0.108008 14 C -0.212148 15 H 0.108003 16 H 0.104624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043672 3 C -0.043652 5 C 0.043183 8 C 0.043175 11 C 0.000488 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5605 N-N= 1.421993297319D+02 E-N=-2.403663177988D+02 KE=-2.140086871299D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.343 -0.005 63.272 -7.304 -0.004 28.363 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 -0.000007550 0.000007191 0.000004105 2 1 0.000002270 -0.000000013 0.000000165 3 6 0.000002620 0.000011140 0.000001078 4 1 -0.000001493 -0.000000642 -0.000000851 5 6 0.000020043 -0.000006729 -0.000006887 6 1 0.000001485 -0.000001346 0.000002316 7 1 0.000001415 -0.000000371 0.000001046 8 6 0.000009310 -0.000006044 0.000011298 9 1 -0.000000271 0.000001091 -0.000000510 10 1 -0.000001367 0.000000532 -0.000002967 11 6 -0.000012182 -0.000011007 0.000000431 12 1 -0.000002185 0.000000964 -0.000001054 13 1 0.000003081 0.000001569 -0.000001122 14 6 -0.000015604 0.000001217 -0.000007527 15 1 0.000000272 0.000000621 -0.000002574 16 1 0.000000155 0.000001829 0.000003053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020043 RMS 0.000005859 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 1.229909 0.694345 -0.284964 2 1 0 1.822050 1.226185 -1.046747 3 6 0 1.230579 -0.693250 -0.284972 4 1 0 1.823281 -1.224511 -1.046724 5 6 0 0.340072 1.409823 0.511833 6 1 0 0.076385 1.051551 1.519715 7 1 0 0.240514 2.495593 0.371381 8 6 0 0.341426 -1.409534 0.511830 9 1 0 0.242865 -2.495400 0.371412 10 1 0 0.077431 -1.051490 1.519720 11 6 0 -1.467507 0.697699 -0.242043 12 1 0 -2.039173 1.237139 0.528846 13 1 0 -1.339594 1.237666 -1.192221 14 6 0 -1.466821 -0.698989 -0.242074 15 1 0 -1.338292 -1.238792 -1.192263 16 1 0 -2.038011 -1.239062 0.528723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101726 0.000000 3 C 1.387596 2.148109 0.000000 4 H 2.148110 2.450696 1.101726 0.000000 5 C 1.392338 2.158508 2.418847 3.401283 0.000000 6 H 2.171423 3.108790 2.762859 3.849508 1.101687 7 H 2.157356 2.474620 3.402903 4.284314 1.099334 8 C 2.418799 3.401239 1.392318 2.158522 2.819358 9 H 3.402875 4.284296 2.157350 2.474668 3.908956 10 H 2.762794 3.849449 2.171405 3.108788 2.672617 11 C 2.697759 3.427540 3.035827 3.895085 2.083937 12 H 3.412302 4.170331 3.883295 4.843624 2.385564 13 H 2.778607 3.165010 3.340258 4.010893 2.398899 14 C 3.035716 3.894928 2.697746 3.427595 2.877555 15 H 3.340040 4.010617 2.778469 3.164954 3.568755 16 H 3.883226 4.843513 3.412285 4.170350 3.559797 6 7 8 9 10 6 H 0.000000 7 H 1.852260 0.000000 8 C 2.672643 3.908955 0.000000 9 H 3.731913 4.990993 1.099334 0.000000 10 H 2.103042 3.731900 1.101695 1.852256 0.000000 11 C 2.369094 2.554613 2.877672 3.673905 2.924091 12 H 2.343470 2.608730 3.559835 4.377708 3.271035 13 H 3.065001 2.554207 3.568934 4.345677 3.821363 14 C 2.923999 3.673781 2.083987 2.554698 2.369153 15 H 3.821232 4.345486 2.398862 2.554252 3.064997 16 H 3.271031 4.377679 2.385596 2.608741 2.343577 11 12 13 14 15 11 C 0.000000 12 H 1.100940 0.000000 13 H 1.100347 1.857817 0.000000 14 C 1.396688 2.161133 2.160925 0.000000 15 H 2.160928 3.095753 2.476458 1.100349 0.000000 16 H 2.161156 2.476201 3.095741 1.100938 1.857794 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): 4.3904181 3.8934765 2.4704838 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 142.2995108305 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= -0.050390 -0.000023 0.007374 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=895124. 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) = 0.110501094274 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=6.55D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.27D-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 0.001709053 -0.004122646 -0.002154388 2 1 0.000468948 0.000172424 0.000552286 3 6 0.001715377 0.004142561 -0.002157173 4 1 0.000465318 -0.000172616 0.000551284 5 6 -0.014300540 -0.003661933 -0.003129762 6 1 0.001108570 0.000432012 0.000296042 7 1 -0.000203763 -0.000194857 -0.000143844 8 6 -0.014313635 0.003636455 -0.003110978 9 1 -0.000205845 0.000195455 -0.000145506 10 1 0.001106156 -0.000431797 0.000290795 11 6 0.012830762 0.006956366 0.005231568 12 1 -0.000736661 -0.000390864 -0.000529188 13 1 -0.000869139 -0.000383433 -0.000123720 14 6 0.012832466 -0.006954722 0.005223212 15 1 -0.000872160 0.000384628 -0.000125321 16 1 -0.000734907 0.000392968 -0.000525307 ------------------------------------------------------------------- Cartesian Forces: Max 0.014313635 RMS 0.004549752 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 = 0.000011100 at pt 45 Maximum DWI gradient std dev = 0.023924642 at pt 36 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # 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 1.231815 0.689543 -0.287399 2 1 0 1.829126 1.229007 -1.039353 3 6 0 1.232481 -0.688433 -0.287403 4 1 0 1.830322 -1.227325 -1.039343 5 6 0 0.323546 1.405621 0.507842 6 1 0 0.090897 1.056448 1.527115 7 1 0 0.237903 2.493366 0.369378 8 6 0 0.324892 -1.405353 0.507847 9 1 0 0.240236 -2.493174 0.369390 10 1 0 0.091908 -1.056377 1.527108 11 6 0 -1.452484 0.705341 -0.235884 12 1 0 -2.051034 1.233123 0.523312 13 1 0 -1.351380 1.233750 -1.196309 14 6 0 -1.451799 -0.706626 -0.235921 15 1 0 -1.350119 -1.234883 -1.196369 16 1 0 -2.049857 -1.235039 0.523220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101469 0.000000 3 C 1.377976 2.144292 0.000000 4 H 2.144298 2.456332 1.101468 0.000000 5 C 1.403613 2.166050 2.417362 3.405373 0.000000 6 H 2.174574 3.104508 2.764109 3.850705 1.102254 7 H 2.161711 2.472876 3.397704 4.285305 1.099863 8 C 2.417336 3.405347 1.403607 2.166058 2.810974 9 H 3.397689 4.285295 2.161717 2.472908 3.902142 10 H 2.764066 3.850665 2.174567 3.104509 2.674695 11 C 2.684840 3.418882 3.025607 3.893272 2.048854 12 H 3.424884 4.183010 3.889873 4.853929 2.380887 13 H 2.791984 3.184379 3.346227 4.025513 2.395630 14 C 3.025512 3.893153 2.684835 3.418908 2.857729 15 H 3.346046 4.025295 2.791890 3.184324 3.560582 16 H 3.889793 4.853829 3.424855 4.182996 3.550543 6 7 8 9 10 6 H 0.000000 7 H 1.851134 0.000000 8 C 2.674719 3.902147 0.000000 9 H 3.736636 4.986541 1.099861 0.000000 10 H 2.112826 3.736621 1.102252 1.851135 0.000000 11 C 2.369276 2.533927 2.857837 3.669081 2.932054 12 H 2.372067 2.617469 3.550608 4.377088 3.292661 13 H 3.086849 2.561997 3.560744 4.344493 3.839891 14 C 2.932002 3.668982 2.048912 2.533997 2.369310 15 H 3.839803 4.344332 2.395636 2.562055 3.086848 16 H 3.292650 4.377044 2.380898 2.617460 2.372102 11 12 13 14 15 11 C 0.000000 12 H 1.101451 0.000000 13 H 1.100843 1.856506 0.000000 14 C 1.411967 2.167520 2.167369 0.000000 15 H 2.167367 3.088631 2.468633 1.100842 0.000000 16 H 2.167525 2.468162 3.088619 1.101449 1.856508 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): 4.4022399 3.9268488 2.4852951 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 142.3859492657 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= -0.000192 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=895124. 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) = 0.106945253835 A.U. after 13 cycles NFock= 12 Conv=0.29D-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=9.33D-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=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.97D-08 Max=6.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.92D-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 0.002905863 -0.007065741 -0.003970953 2 1 0.001023644 0.000401068 0.001147275 3 6 0.002897540 0.007073762 -0.003967616 4 1 0.001022896 -0.000399936 0.001146783 5 6 -0.028382233 -0.007545745 -0.007049508 6 1 0.002070457 0.000780225 0.000743650 7 1 -0.000417801 -0.000379837 -0.000310905 8 6 -0.028389159 0.007518956 -0.007047526 9 1 -0.000418715 0.000379516 -0.000311684 10 1 0.002069923 -0.000778474 0.000744207 11 6 0.025942362 0.012828874 0.010725569 12 1 -0.001509530 -0.000709877 -0.000927126 13 1 -0.001625248 -0.000688461 -0.000358805 14 6 0.025947754 -0.012809549 0.010721781 15 1 -0.001627335 0.000686754 -0.000358836 16 1 -0.001510415 0.000708465 -0.000926306 ------------------------------------------------------------------- Cartesian Forces: Max 0.028389159 RMS 0.009023284 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 = 0.000011162 at pt 13 Maximum DWI gradient std dev = 0.012726494 at pt 24 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.49891 # 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 1.233442 0.685497 -0.289696 2 1 0 1.836636 1.232045 -1.031301 3 6 0 1.234104 -0.684383 -0.289699 4 1 0 1.837829 -1.230356 -1.031294 5 6 0 0.306931 1.401226 0.503528 6 1 0 0.104692 1.061409 1.533250 7 1 0 0.234880 2.490898 0.367114 8 6 0 0.308274 -1.400973 0.503534 9 1 0 0.237207 -2.490708 0.367122 10 1 0 0.105702 -1.061327 1.533245 11 6 0 -1.437205 0.712669 -0.229532 12 1 0 -2.061913 1.228615 0.517697 13 1 0 -1.362210 1.229348 -1.199539 14 6 0 -1.436516 -0.713943 -0.229570 15 1 0 -1.360961 -1.230494 -1.199601 16 1 0 -2.060742 -1.230541 0.517608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101152 0.000000 3 C 1.369881 2.141429 0.000000 4 H 2.141435 2.462401 1.101151 0.000000 5 C 1.414177 2.173550 2.416325 3.409480 0.000000 6 H 2.176815 3.099302 2.765231 3.851342 1.103043 7 H 2.165179 2.471012 3.392973 4.286341 1.100539 8 C 2.416301 3.409457 1.414171 2.173556 2.802200 9 H 3.392960 4.286333 2.165185 2.471042 3.894948 10 H 2.765196 3.851310 2.176810 3.099306 2.676748 11 C 2.671463 3.410369 3.015172 3.891531 2.013330 12 H 3.436020 4.195008 3.895533 4.863528 2.375167 13 H 2.803747 3.203268 3.351272 4.039641 2.390819 14 C 3.015083 3.891422 2.671460 3.410393 2.837425 15 H 3.351101 4.039437 2.803662 3.203215 3.550840 16 H 3.895458 4.863435 3.435992 4.194992 3.540095 6 7 8 9 10 6 H 0.000000 7 H 1.849395 0.000000 8 C 2.676768 3.894953 0.000000 9 H 3.740983 4.981607 1.100536 0.000000 10 H 2.122736 3.740969 1.103042 1.849397 0.000000 11 C 2.367798 2.512758 2.837528 3.663506 2.938538 12 H 2.398642 2.625127 3.540159 4.375157 3.312662 13 H 3.106146 2.568386 3.550995 4.341818 3.856173 14 C 2.938491 3.663414 2.013392 2.512825 2.367833 15 H 3.856090 4.341666 2.390832 2.568444 3.106149 16 H 3.312652 4.375115 2.375180 2.625117 2.398673 11 12 13 14 15 11 C 0.000000 12 H 1.102185 0.000000 13 H 1.101588 1.854315 0.000000 14 C 1.426612 2.173260 2.173186 0.000000 15 H 2.173184 3.080205 2.459842 1.101586 0.000000 16 H 2.173265 2.459156 3.080194 1.102183 1.854319 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): 4.4152489 3.9621596 2.5004612 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 142.4899369138 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.101295509357 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=9.93D-05 Max=6.91D-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=4.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.86D-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 0.003323184 -0.008220009 -0.005150066 2 1 0.001515052 0.000613838 0.001706360 3 6 0.003313764 0.008227416 -0.005147124 4 1 0.001514788 -0.000612151 0.001706080 5 6 -0.039549903 -0.010944717 -0.010744577 6 1 0.002666788 0.001036150 0.000906964 7 1 -0.000664333 -0.000549800 -0.000484278 8 6 -0.039559110 0.010908649 -0.010742776 9 1 -0.000665346 0.000549343 -0.000484965 10 1 0.002666994 -0.001034006 0.000907218 11 6 0.036680951 0.016820206 0.015391268 12 1 -0.001939022 -0.001016394 -0.001214263 13 1 -0.002025082 -0.000987808 -0.000412037 14 6 0.036688857 -0.016790671 0.015388531 15 1 -0.002027124 0.000985343 -0.000412305 16 1 -0.001940458 0.001014611 -0.001214029 ------------------------------------------------------------------- Cartesian Forces: Max 0.039559110 RMS 0.012577536 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 = 0.000013823 at pt 28 Maximum DWI gradient std dev = 0.007646967 at pt 24 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.74833 # 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 1.234702 0.682248 -0.291794 2 1 0 1.844488 1.235313 -1.022571 3 6 0 1.235359 -0.681131 -0.291796 4 1 0 1.845681 -1.233615 -1.022564 5 6 0 0.290257 1.396552 0.498779 6 1 0 0.117347 1.066255 1.537990 7 1 0 0.231245 2.488129 0.364510 8 6 0 0.291596 -1.396314 0.498785 9 1 0 0.233568 -2.487942 0.364515 10 1 0 0.118359 -1.066164 1.537986 11 6 0 -1.421611 0.719511 -0.222948 12 1 0 -2.071432 1.223690 0.512203 13 1 0 -1.371669 1.224529 -1.201777 14 6 0 -1.420919 -0.720771 -0.222988 15 1 0 -1.370429 -1.225687 -1.201839 16 1 0 -2.070268 -1.225625 0.512115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100797 0.000000 3 C 1.363379 2.139586 0.000000 4 H 2.139591 2.468929 1.100797 0.000000 5 C 1.423802 2.180856 2.415573 3.413445 0.000000 6 H 2.178085 3.093229 2.766121 3.851361 1.104062 7 H 2.167687 2.469026 3.388686 4.287395 1.101386 8 C 2.415550 3.413424 1.423796 2.180861 2.792866 9 H 3.388674 4.287388 2.167693 2.469055 3.887226 10 H 2.766091 3.851333 2.178082 3.093235 2.678520 11 C 2.657466 3.401889 3.004335 3.889638 1.977313 12 H 3.445300 4.205959 3.899952 4.872128 2.368045 13 H 2.813415 3.221164 3.355026 4.052892 2.384005 14 C 3.004250 3.889535 2.657465 3.401912 2.816403 15 H 3.354862 4.052697 2.813335 3.221112 3.539225 16 H 3.899881 4.872042 3.445274 4.205943 3.528182 6 7 8 9 10 6 H 0.000000 7 H 1.847093 0.000000 8 C 2.678537 3.887232 0.000000 9 H 3.744712 4.976071 1.101384 0.000000 10 H 2.132419 3.744701 1.104060 1.847095 0.000000 11 C 2.364218 2.490994 2.816504 3.656840 2.942963 12 H 2.422350 2.631148 3.528244 4.371619 3.330292 13 H 3.122265 2.572795 3.539376 4.337337 3.869594 14 C 2.942919 3.656753 1.977378 2.491059 2.364255 15 H 3.869515 4.337193 2.384023 2.572850 3.122271 16 H 3.330284 4.371580 2.368061 2.631138 2.422380 11 12 13 14 15 11 C 0.000000 12 H 1.103137 0.000000 13 H 1.102562 1.851323 0.000000 14 C 1.440282 2.178211 2.178221 0.000000 15 H 2.178220 3.070635 2.450217 1.102560 0.000000 16 H 2.178216 2.449316 3.070622 1.103135 1.851328 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): 4.4301156 4.0001228 2.5163216 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 142.6175565456 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.940921793468E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=4.06D-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 0.002971038 -0.007906411 -0.005626027 2 1 0.001883590 0.000790136 0.002192303 3 6 0.002962317 0.007913179 -0.005623482 4 1 0.001883690 -0.000788091 0.002192104 5 6 -0.047493374 -0.013821065 -0.014124244 6 1 0.002875811 0.001176024 0.000814471 7 1 -0.000951683 -0.000717766 -0.000664280 8 6 -0.047504828 0.013777973 -0.014122506 9 1 -0.000952830 0.000717056 -0.000664913 10 1 0.002876386 -0.001173684 0.000814771 11 6 0.044788244 0.018743741 0.019076075 12 1 -0.001999177 -0.001278887 -0.001368224 13 1 -0.002066598 -0.001246494 -0.000300637 14 6 0.044797253 -0.018706679 0.019073627 15 1 -0.002068746 0.001243917 -0.000300881 16 1 -0.002001093 0.001277051 -0.001368158 ------------------------------------------------------------------- Cartesian Forces: Max 0.047504828 RMS 0.015144467 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011774 at pt 45 Maximum DWI gradient std dev = 0.005164342 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99774 # 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 1.235576 0.679709 -0.293676 2 1 0 1.852525 1.238776 -1.013210 3 6 0 1.236231 -0.678590 -0.293677 4 1 0 1.853719 -1.237068 -1.013204 5 6 0 0.273575 1.391600 0.493581 6 1 0 0.128578 1.070857 1.541295 7 1 0 0.226899 2.485052 0.361532 8 6 0 0.274910 -1.391378 0.493587 9 1 0 0.229217 -2.484868 0.361534 10 1 0 0.129592 -1.070756 1.541293 11 6 0 -1.405732 0.725818 -0.216144 12 1 0 -2.079326 1.218445 0.507010 13 1 0 -1.379506 1.219383 -1.202991 14 6 0 -1.405037 -0.727066 -0.216184 15 1 0 -1.378275 -1.220551 -1.203055 16 1 0 -2.078170 -1.220387 0.506922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100414 0.000000 3 C 1.358299 2.138653 0.000000 4 H 2.138658 2.475844 1.100414 0.000000 5 C 1.432483 2.187889 2.414988 3.417186 0.000000 6 H 2.178431 3.086371 2.766691 3.850727 1.105263 7 H 2.169329 2.466938 3.384772 4.288429 1.102384 8 C 2.414967 3.417165 1.432477 2.187892 2.782978 9 H 3.384761 4.288423 2.169336 2.466965 3.878970 10 H 2.766665 3.850703 2.178430 3.086378 2.679856 11 C 2.642848 3.393329 2.993049 3.887448 1.940888 12 H 3.452523 4.215559 3.902917 4.879493 2.359302 13 H 2.820772 3.237657 3.357266 4.064963 2.375014 14 C 2.992967 3.887350 2.642849 3.393351 2.794682 15 H 3.357108 4.064775 2.820697 3.237607 3.525693 16 H 3.902850 4.879411 3.452500 4.215545 3.514734 6 7 8 9 10 6 H 0.000000 7 H 1.844303 0.000000 8 C 2.679870 3.878975 0.000000 9 H 3.747685 4.969920 1.102382 0.000000 10 H 2.141613 3.747675 1.105261 1.844307 0.000000 11 C 2.358337 2.468623 2.794780 3.649010 2.945077 12 H 2.442616 2.635172 3.514795 4.366356 3.345071 13 H 3.134882 2.574915 3.525839 4.330959 3.879846 14 C 2.945035 3.648927 1.940955 2.468687 2.358375 15 H 3.879770 4.330821 2.375036 2.574969 3.134891 16 H 3.345066 4.366321 2.359322 2.635164 2.442648 11 12 13 14 15 11 C 0.000000 12 H 1.104248 0.000000 13 H 1.103704 1.847661 0.000000 14 C 1.452884 2.182358 2.182453 0.000000 15 H 2.182452 3.060146 2.439935 1.103702 0.000000 16 H 2.182364 2.438832 3.060133 1.104245 1.847667 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): 4.4470706 4.0409664 2.5329942 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 142.7710612357 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.858005536003E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=4.30D-04 Max=4.23D-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 0.002134232 -0.006872931 -0.005612882 2 1 0.002133283 0.000929030 0.002601483 3 6 0.002126872 0.006878730 -0.005610623 4 1 0.002133661 -0.000926741 0.002601343 5 6 -0.052944112 -0.016214990 -0.017164132 6 1 0.002795489 0.001219279 0.000572466 7 1 -0.001257295 -0.000873645 -0.000842637 8 6 -0.052957621 0.016167067 -0.017162468 9 1 -0.001258561 0.000872654 -0.000843222 10 1 0.002796268 -0.001217002 0.000572795 11 6 0.050798129 0.019213865 0.021944152 12 1 -0.001797561 -0.001481252 -0.001401640 13 1 -0.001853958 -0.001449553 -0.000097368 14 6 0.050807211 -0.019171294 0.021941978 15 1 -0.001856228 0.001447149 -0.000097583 16 1 -0.001799809 0.001479633 -0.001401661 ------------------------------------------------------------------- Cartesian Forces: Max 0.052957621 RMS 0.016971054 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 = 0.000008690 at pt 45 Maximum DWI gradient std dev = 0.003852809 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24715 # 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 1.236076 0.677758 -0.295343 2 1 0 1.860602 1.242386 -1.003285 3 6 0 1.236729 -0.676637 -0.295343 4 1 0 1.861798 -1.240670 -1.003280 5 6 0 0.256932 1.386401 0.487953 6 1 0 0.138225 1.075125 1.543225 7 1 0 0.221821 2.481691 0.358177 8 6 0 0.258262 -1.386193 0.487960 9 1 0 0.224135 -2.481511 0.358177 10 1 0 0.139242 -1.075016 1.543223 11 6 0 -1.389619 0.731592 -0.209144 12 1 0 -2.085479 1.212987 0.502263 13 1 0 -1.385618 1.214005 -1.203231 14 6 0 -1.388921 -0.732826 -0.209185 15 1 0 -1.384395 -1.215181 -1.203295 16 1 0 -2.084331 -1.214934 0.502175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100009 0.000000 3 C 1.354396 2.138469 0.000000 4 H 2.138474 2.483057 1.100009 0.000000 5 C 1.440296 2.194605 2.414474 3.420654 0.000000 6 H 2.177960 3.078843 2.766896 3.849454 1.106609 7 H 2.170248 2.464764 3.381149 4.289413 1.103510 8 C 2.414452 3.420634 1.440289 2.194608 2.772595 9 H 3.381138 4.289408 2.170255 2.464791 3.870227 10 H 2.766873 3.849433 2.177960 3.078850 2.680675 11 C 2.627661 3.384598 2.981315 3.884866 1.904166 12 H 3.457655 4.223636 3.904347 4.885498 2.348865 13 H 2.825792 3.252496 3.357900 4.075675 2.363851 14 C 2.981238 3.884772 2.627664 3.384622 2.772355 15 H 3.357747 4.075493 2.825721 3.252449 3.510342 16 H 3.904283 4.885421 3.457635 4.223624 3.499808 6 7 8 9 10 6 H 0.000000 7 H 1.841129 0.000000 8 C 2.680686 3.870233 0.000000 9 H 3.749850 4.963203 1.103508 0.000000 10 H 2.150140 3.749842 1.106606 1.841133 0.000000 11 C 2.350131 2.445698 2.772450 3.640066 2.944832 12 H 2.459160 2.637045 3.499866 4.359403 3.356775 13 H 3.143947 2.574662 3.510485 4.322747 3.886878 14 C 2.944792 3.639987 1.904235 2.445761 2.350172 15 H 3.886803 4.322613 2.363877 2.574715 3.143959 16 H 3.356771 4.359370 2.348888 2.637038 2.459194 11 12 13 14 15 11 C 0.000000 12 H 1.105470 0.000000 13 H 1.104965 1.843507 0.000000 14 C 1.464417 2.185758 2.185929 0.000000 15 H 2.185929 3.049007 2.429186 1.104963 0.000000 16 H 2.185763 2.427921 3.048992 1.105467 1.843513 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): 4.4661540 4.0846995 2.5505017 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 142.9506221008 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.767442708730E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=7.63D-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=1.64D-08 Max=9.43D-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 0.001078775 -0.005664359 -0.005327463 2 1 0.002285397 0.001034717 0.002942786 3 6 0.001072873 0.005669037 -0.005325416 4 1 0.002285991 -0.001032277 0.002942693 5 6 -0.056630089 -0.018157490 -0.019835595 6 1 0.002533680 0.001196510 0.000266232 7 1 -0.001556143 -0.001008809 -0.001011303 8 6 -0.056645553 0.018106380 -0.019834102 9 1 -0.001557505 0.001007542 -0.001011842 10 1 0.002534552 -0.001194459 0.000266568 11 6 0.055236557 0.018851730 0.024169534 12 1 -0.001444025 -0.001624762 -0.001343716 13 1 -0.001495484 -0.001599395 0.000138942 14 6 0.055245312 -0.018805196 0.024167708 15 1 -0.001497854 0.001597324 0.000138756 16 1 -0.001446484 0.001623508 -0.001343782 ------------------------------------------------------------------- Cartesian Forces: Max 0.056645553 RMS 0.018280853 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 = 0.000006265 at pt 45 Maximum DWI gradient std dev = 0.002896789 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.49657 # 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 1.236232 0.676268 -0.296810 2 1 0 1.868607 1.246105 -0.992859 3 6 0 1.236884 -0.675146 -0.296810 4 1 0 1.869805 -1.244380 -0.992854 5 6 0 0.240368 1.380996 0.481935 6 1 0 0.146256 1.079021 1.543905 7 1 0 0.216052 2.478091 0.354463 8 6 0 0.241694 -1.380804 0.481943 9 1 0 0.218361 -2.477916 0.354461 10 1 0 0.147276 -1.078906 1.543905 11 6 0 -1.373328 0.736866 -0.201981 12 1 0 -2.089905 1.207411 0.498058 13 1 0 -1.390032 1.208475 -1.202600 14 6 0 -1.372628 -0.738086 -0.202022 15 1 0 -1.388817 -1.209657 -1.202665 16 1 0 -2.088766 -1.209362 0.497970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099589 0.000000 3 C 1.351414 2.138870 0.000000 4 H 2.138874 2.490486 1.099589 0.000000 5 C 1.447353 2.200994 2.413961 3.423839 0.000000 6 H 2.176807 3.070762 2.766731 3.847592 1.108073 7 H 2.170597 2.462520 3.377744 4.290333 1.104743 8 C 2.413940 3.423819 1.447346 2.200996 2.761800 9 H 3.377735 4.290328 2.170604 2.462547 3.861079 10 H 2.766711 3.847574 2.176808 3.070771 2.680963 11 C 2.611986 3.375641 2.969171 3.881847 1.867260 12 H 3.460797 4.230147 3.904274 4.890133 2.336785 13 H 2.828598 3.265599 3.356959 4.084977 2.350666 14 C 2.969096 3.881757 2.611991 3.375666 2.749557 15 H 3.356810 4.084801 2.828530 3.265555 3.493366 16 H 3.904214 4.890060 3.460781 4.230138 3.483543 6 7 8 9 10 6 H 0.000000 7 H 1.837673 0.000000 8 C 2.680972 3.861085 0.000000 9 H 3.751237 4.956007 1.104740 0.000000 10 H 2.157927 3.751230 1.108070 1.837678 0.000000 11 C 2.339727 2.422318 2.749650 3.630141 2.942342 12 H 2.471982 2.636795 3.483599 4.350901 3.365415 13 H 3.149640 2.572135 3.493505 4.312870 3.890850 14 C 2.942303 3.630066 1.867332 2.422380 2.339770 15 H 3.890777 4.312742 2.350694 2.572187 3.149655 16 H 3.365412 4.350872 2.336812 2.636789 2.472020 11 12 13 14 15 11 C 0.000000 12 H 1.106774 0.000000 13 H 1.106315 1.839038 0.000000 14 C 1.474953 2.188506 2.188735 0.000000 15 H 2.188736 3.037466 2.418133 1.106313 0.000000 16 H 2.188512 2.416773 3.037450 1.106771 1.839045 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): 4.4872616 4.1311752 2.5687943 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 143.1548509794 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.671476608606E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=2.10D-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 -0.000025394 -0.004543628 -0.004910387 2 1 0.002361728 0.001112518 0.003226049 3 6 -0.000030009 0.004547170 -0.004908495 4 1 0.002362490 -0.001110001 0.003225998 5 6 -0.058995608 -0.019659616 -0.022101293 6 1 0.002174121 0.001134847 -0.000050821 7 1 -0.001829172 -0.001118449 -0.001164977 8 6 -0.059013054 0.019606639 -0.022100141 9 1 -0.001830607 0.001116936 -0.001165475 10 1 0.002175010 -0.001133111 -0.000050501 11 6 0.058417022 0.018050153 0.025852853 12 1 -0.001019932 -0.001717760 -0.001223946 13 1 -0.001073583 -0.001705025 0.000371903 14 6 0.058425510 -0.018000956 0.025851510 15 1 -0.001076017 0.001703351 0.000371751 16 1 -0.001022504 0.001716932 -0.001224029 ------------------------------------------------------------------- Cartesian Forces: Max 0.059013054 RMS 0.019197830 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 = 0.000004951 at pt 33 Maximum DWI gradient std dev = 0.002231650 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74599 # 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 1.236080 0.675126 -0.298098 2 1 0 1.876471 1.249904 -0.981969 3 6 0 1.236730 -0.674004 -0.298097 4 1 0 1.877672 -1.248172 -0.981965 5 6 0 0.223913 1.375432 0.475574 6 1 0 0.152740 1.082552 1.543495 7 1 0 0.209659 2.474301 0.350410 8 6 0 0.225234 -1.375254 0.475582 9 1 0 0.211963 -2.474131 0.350406 10 1 0 0.153762 -1.082432 1.543495 11 6 0 -1.356912 0.741693 -0.194684 12 1 0 -2.092709 1.201784 0.494439 13 1 0 -1.392873 1.202843 -1.201224 14 6 0 -1.356210 -0.742899 -0.194725 15 1 0 -1.391666 -1.204030 -1.201290 16 1 0 -2.091578 -1.203737 0.494351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099159 0.000000 3 C 1.349130 2.139713 0.000000 4 H 2.139717 2.498076 1.099159 0.000000 5 C 1.453781 2.207066 2.413411 3.426753 0.000000 6 H 2.175106 3.062225 2.766222 3.845206 1.109638 7 H 2.170514 2.460212 3.374501 4.291188 1.106066 8 C 2.413390 3.426733 1.453774 2.207067 2.750687 9 H 3.374492 4.291183 2.170521 2.460239 3.851616 10 H 2.766204 3.845190 2.175108 3.062235 2.680759 11 C 2.595907 3.366432 2.956666 3.878390 1.830268 12 H 3.462127 4.235149 3.902802 4.893463 2.323197 13 H 2.829402 3.277025 3.354550 4.092922 2.335688 14 C 2.956594 3.878304 2.595914 3.366457 2.726429 15 H 3.354405 4.092751 2.829338 3.276983 3.474996 16 H 3.902744 4.893393 3.462113 4.235142 3.466117 6 7 8 9 10 6 H 0.000000 7 H 1.834027 0.000000 8 C 2.680766 3.851622 0.000000 9 H 3.751928 4.948433 1.106063 0.000000 10 H 2.164984 3.751923 1.109635 1.834033 0.000000 11 C 2.327337 2.398584 2.726519 3.619395 2.937828 12 H 2.481284 2.634567 3.466171 4.341038 3.371171 13 H 3.152280 2.567544 3.475131 4.301535 3.892049 14 C 2.937790 3.619322 1.830341 2.398645 2.327382 15 H 3.891978 4.301411 2.335719 2.567595 3.152297 16 H 3.371170 4.341011 2.323228 2.634563 2.481325 11 12 13 14 15 11 C 0.000000 12 H 1.108139 0.000000 13 H 1.107735 1.834407 0.000000 14 C 1.484592 2.190701 2.190958 0.000000 15 H 2.190959 3.025707 2.406874 1.107733 0.000000 16 H 2.190708 2.405522 3.025689 1.108136 1.834414 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): 4.5102157 4.1801698 2.5877823 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 143.3815902378 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.571899479489E-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 -0.001083026 -0.003596838 -0.004438356 2 1 0.002379878 0.001167039 0.003458390 3 6 -0.001086619 0.003599309 -0.004436582 4 1 0.002380766 -0.001164503 0.003458378 5 6 -0.060211715 -0.020700251 -0.023903722 6 1 0.001774375 0.001054402 -0.000348072 7 1 -0.002063700 -0.001199202 -0.001300722 8 6 -0.060231284 0.020646652 -0.023903151 9 1 -0.002065186 0.001197489 -0.001301183 10 1 0.001775228 -0.001053013 -0.000347788 11 6 0.060437445 0.016996968 0.027016700 12 1 -0.000579754 -0.001769207 -0.001065738 13 1 -0.000643806 -0.001775466 0.000580873 14 6 0.060446017 -0.016946379 0.027016028 15 1 -0.000646264 0.001774195 0.000580766 16 1 -0.000582355 0.001768806 -0.001065821 ------------------------------------------------------------------- Cartesian Forces: Max 0.060446017 RMS 0.019758541 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 = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777861 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99543 # 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 1.235656 0.674243 -0.299229 2 1 0 1.884173 1.253777 -0.970612 3 6 0 1.236305 -0.673120 -0.299228 4 1 0 1.885377 -1.252036 -0.970607 5 6 0 0.207586 1.369754 0.468915 6 1 0 0.157805 1.085759 1.542151 7 1 0 0.202704 2.470368 0.346027 8 6 0 0.208902 -1.369591 0.468923 9 1 0 0.205003 -2.470204 0.346023 10 1 0 0.158830 -1.085634 1.542152 11 6 0 -1.340414 0.746121 -0.187279 12 1 0 -2.094043 1.196139 0.491414 13 1 0 -1.394310 1.197126 -1.199227 14 6 0 -1.339709 -0.747313 -0.187321 15 1 0 -1.393110 -1.198316 -1.199293 16 1 0 -2.092920 -1.198093 0.491325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098721 0.000000 3 C 1.347363 2.140892 0.000000 4 H 2.140896 2.505813 1.098721 0.000000 5 C 1.459694 2.212833 2.412807 3.429430 0.000000 6 H 2.172967 3.053285 2.765410 3.842361 1.111290 7 H 2.170117 2.457838 3.371379 4.291993 1.107463 8 C 2.412787 3.429410 1.459687 2.212834 2.739345 9 H 3.371370 4.291988 2.170125 2.457865 3.841925 10 H 2.765394 3.842347 2.172970 3.053295 2.680139 11 C 2.579503 3.356976 2.943851 3.874527 1.793269 12 H 3.461847 4.238755 3.900059 4.895595 2.308277 13 H 2.828448 3.286932 3.350813 4.099634 2.319174 14 C 2.943781 3.874444 2.579511 3.357002 2.703099 15 H 3.350672 4.099468 2.828387 3.286892 3.455449 16 H 3.900005 4.895528 3.461836 4.238750 3.447706 6 7 8 9 10 6 H 0.000000 7 H 1.830265 0.000000 8 C 2.680144 3.841930 0.000000 9 H 3.752042 4.940572 1.107460 0.000000 10 H 2.171393 3.752038 1.111287 1.830270 0.000000 11 C 2.313210 2.374586 2.703186 3.607973 2.931551 12 H 2.487378 2.630559 3.447757 4.329991 3.374311 13 H 3.152239 2.561134 3.455582 4.288928 3.890809 14 C 2.931514 3.607904 1.793343 2.374646 2.313257 15 H 3.890738 4.288808 2.319207 2.561184 3.152259 16 H 3.374311 4.329967 2.308310 2.630557 2.487421 11 12 13 14 15 11 C 0.000000 12 H 1.109549 0.000000 13 H 1.109210 1.829725 0.000000 14 C 1.493434 2.192421 2.192664 0.000000 15 H 2.192665 3.013837 2.395442 1.109208 0.000000 16 H 2.192427 2.394233 3.013818 1.109545 1.829733 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): 4.5348237 4.2314449 2.6073629 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 143.6285508776 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.470469612147E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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 -0.002041136 -0.002827056 -0.003948454 2 1 0.002352721 0.001201157 0.003643315 3 6 -0.002043988 0.002828563 -0.003946775 4 1 0.002353696 -0.001198650 0.003643344 5 6 -0.060243494 -0.021220227 -0.025158465 6 1 0.001371956 0.000968891 -0.000608021 7 1 -0.002251264 -0.001247317 -0.001417041 8 6 -0.060265374 0.021167344 -0.025158763 9 1 -0.002252783 0.001245461 -0.001417473 10 1 0.001372734 -0.000967847 -0.000607796 11 6 0.061221808 0.015741473 0.027619388 12 1 -0.000158981 -0.001785741 -0.000885389 13 1 -0.000241433 -0.001816921 0.000754015 14 6 0.061230948 -0.015690882 0.027619612 15 1 -0.000243875 0.001816019 0.000753964 16 1 -0.000161537 0.001785732 -0.000885459 ------------------------------------------------------------------- Cartesian Forces: Max 0.061230948 RMS 0.019936345 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 = 0.000005356 at pt 19 Maximum DWI gradient std dev = 0.001482029 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24487 # 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 1.234987 0.673550 -0.300228 2 1 0 1.891738 1.257734 -0.958725 3 6 0 1.235636 -0.672426 -0.300226 4 1 0 1.892946 -1.255985 -0.958720 5 6 0 0.191405 1.364005 0.461993 6 1 0 0.161609 1.088706 1.540012 7 1 0 0.195222 2.466330 0.341299 8 6 0 0.192714 -1.363856 0.462000 9 1 0 0.197517 -2.466172 0.341293 10 1 0 0.162636 -1.088578 1.540014 11 6 0 -1.323868 0.750187 -0.179786 12 1 0 -2.094067 1.190476 0.488972 13 1 0 -1.394523 1.191303 -1.196715 14 6 0 -1.323160 -0.751366 -0.179828 15 1 0 -1.393332 -1.192495 -1.196781 16 1 0 -2.092953 -1.192430 0.488883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098277 0.000000 3 C 1.345976 2.142337 0.000000 4 H 2.142341 2.513719 1.098277 0.000000 5 C 1.465187 2.218303 2.412146 3.431911 0.000000 6 H 2.170479 3.043946 2.764343 3.839110 1.113015 7 H 2.169500 2.455389 3.368354 4.292778 1.108919 8 C 2.412125 3.431891 1.465179 2.218304 2.727861 9 H 3.368345 4.292774 2.169507 2.455416 3.832084 10 H 2.764330 3.839098 2.170482 3.043956 2.679202 11 C 2.562834 3.347308 2.930766 3.870317 1.756332 12 H 3.460152 4.241108 3.896172 4.896657 2.292209 13 H 2.825966 3.295538 3.345880 4.105279 2.301370 14 C 2.930699 3.870237 2.562843 3.347335 2.679671 15 H 3.345742 4.105116 2.825908 3.295501 3.434911 16 H 3.896121 4.896594 3.460144 4.241106 3.428465 6 7 8 9 10 6 H 0.000000 7 H 1.826443 0.000000 8 C 2.679204 3.832088 0.000000 9 H 3.751716 4.932503 1.108916 0.000000 10 H 2.177284 3.751714 1.113012 1.826449 0.000000 11 C 2.297594 2.350385 2.679755 3.595984 2.923776 12 H 2.490605 2.624968 3.428514 4.317898 3.375128 13 H 3.149881 2.553130 3.435039 4.275182 3.887453 14 C 2.923739 3.595918 1.756405 2.350443 2.297642 15 H 3.887384 4.275067 2.301404 2.553179 3.149902 16 H 3.375129 4.317876 2.292243 2.624967 2.490651 11 12 13 14 15 11 C 0.000000 12 H 1.110990 0.000000 13 H 1.110730 1.825076 0.000000 14 C 1.501553 2.193705 2.193881 0.000000 15 H 2.193882 3.001891 2.383799 1.110727 0.000000 16 H 2.193711 2.382907 3.001870 1.110987 1.825084 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): 4.5609160 4.2847864 2.6274362 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 143.8937216758 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= 0.000151 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=895124. 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) = 0.369195904004E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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 -0.002865294 -0.002207364 -0.003455594 2 1 0.002289038 0.001215459 0.003780396 3 6 -0.002867681 0.002208045 -0.003453997 4 1 0.002290059 -0.001213025 0.003780472 5 6 -0.058913665 -0.021123581 -0.025754086 6 1 0.000991154 0.000887471 -0.000819446 7 1 -0.002385065 -0.001257592 -0.001512963 8 6 -0.058937970 0.021072939 -0.025755552 9 1 -0.002386597 0.001255660 -0.001513373 10 1 0.000991829 -0.000886744 -0.000819300 11 6 0.060564951 0.014249457 0.027570790 12 1 0.000218251 -0.001770446 -0.000693110 13 1 0.000111225 -0.001831696 0.000883386 14 6 0.060575113 -0.014200455 0.027572133 15 1 0.000108845 0.001831106 0.000883406 16 1 0.000215808 0.001770767 -0.000693160 ------------------------------------------------------------------- Cartesian Forces: Max 0.060575113 RMS 0.019661521 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= -0.0004781015 Current lowest Hessian eigenvalue = 0.0020901551 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006288 at pt 19 Maximum DWI gradient std dev = 0.001315725 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49432 # 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 1.234093 0.672996 -0.301114 2 1 0 1.899243 1.261810 -0.946168 3 6 0 1.234741 -0.671872 -0.301112 4 1 0 1.900453 -1.260053 -0.946162 5 6 0 0.175385 1.358230 0.454830 6 1 0 0.164311 1.091481 1.537189 7 1 0 0.187205 2.462225 0.336167 8 6 0 0.176687 -1.358094 0.454837 9 1 0 0.189494 -2.462073 0.336160 10 1 0 0.165340 -1.091352 1.537191 11 6 0 -1.307302 0.753907 -0.172213 12 1 0 -2.092928 1.184764 0.487101 13 1 0 -1.393678 1.185322 -1.193777 14 6 0 -1.306591 -0.755073 -0.172254 15 1 0 -1.392494 -1.186516 -1.193843 16 1 0 -2.091821 -1.186716 0.487012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097825 0.000000 3 C 1.344868 2.144011 0.000000 4 H 2.144015 2.521863 1.097825 0.000000 5 C 1.470327 2.223460 2.411430 3.434246 0.000000 6 H 2.167700 3.034149 2.763076 3.835484 1.114800 7 H 2.168742 2.452846 3.365415 4.293593 1.110417 8 C 2.411409 3.434226 1.470319 2.223462 2.716324 9 H 3.365406 4.293589 2.168750 2.452873 3.822171 10 H 2.763064 3.835474 2.167704 3.034160 2.678070 11 C 2.545948 3.337499 2.917438 3.865841 1.719520 12 H 3.457204 4.242360 3.891241 4.896781 2.275165 13 H 2.822146 3.303103 3.339852 4.110045 2.282490 14 C 2.917372 3.865763 2.545957 3.337525 2.656226 15 H 3.339717 4.109887 2.822090 3.303068 3.413517 16 H 3.891192 4.896720 3.457198 4.242360 3.408520 6 7 8 9 10 6 H 0.000000 7 H 1.822612 0.000000 8 C 2.678070 3.822176 0.000000 9 H 3.751114 4.924298 1.110413 0.000000 10 H 2.182833 3.751112 1.114796 1.822618 0.000000 11 C 2.280714 2.326016 2.656306 3.583485 2.914742 12 H 2.491287 2.617956 3.408565 4.304840 3.373895 13 H 3.145523 2.543698 3.413640 4.260355 3.882264 14 C 2.914706 3.583423 1.719591 2.326071 2.280761 15 H 3.882196 4.260245 2.282524 2.543745 3.145545 16 H 3.373898 4.304821 2.275200 2.617955 2.491335 11 12 13 14 15 11 C 0.000000 12 H 1.112448 0.000000 13 H 1.112283 1.820523 0.000000 14 C 1.508980 2.194548 2.194590 0.000000 15 H 2.194590 2.989841 2.371838 1.112280 0.000000 16 H 2.194554 2.371480 2.989819 1.112445 1.820531 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): 4.5883659 4.3400257 2.6479126 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 144.1755834930 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.270519848563E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 -0.003524272 -0.001704968 -0.002962458 2 1 0.002194278 0.001207758 0.003864745 3 6 -0.003526439 0.001704988 -0.002960935 4 1 0.002195298 -0.001205435 0.003864869 5 6 -0.055955129 -0.020283810 -0.025556951 6 1 0.000648682 0.000816672 -0.000973194 7 1 -0.002457567 -0.001222910 -0.001587223 8 6 -0.055981700 0.020237137 -0.025559814 9 1 -0.002459090 0.001220975 -0.001587619 10 1 0.000649231 -0.000816220 -0.000973148 11 6 0.058172968 0.012443096 0.026747257 12 1 0.000533307 -0.001722418 -0.000494780 13 1 0.000398642 -0.001817879 0.000962041 14 6 0.058184375 -0.012397489 0.026749866 15 1 0.000396369 0.001817522 0.000962145 16 1 0.000531047 0.001722982 -0.000494802 ------------------------------------------------------------------- Cartesian Forces: Max 0.058184375 RMS 0.018836999 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 = 0.000007479 at pt 19 Maximum DWI gradient std dev = 0.001271854 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74377 # 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 1.232980 0.672544 -0.301906 2 1 0 1.906821 1.266063 -0.932688 3 6 0 1.233627 -0.671421 -0.301903 4 1 0 1.908036 -1.264298 -0.932682 5 6 0 0.159555 1.352481 0.447432 6 1 0 0.166059 1.094204 1.533759 7 1 0 0.178582 2.458088 0.330513 8 6 0 0.160848 -1.352358 0.447438 9 1 0 0.180865 -2.457943 0.330504 10 1 0 0.167091 -1.094074 1.533761 11 6 0 -1.290746 0.757264 -0.164562 12 1 0 -2.090740 1.178941 0.485812 13 1 0 -1.391908 1.179091 -1.190479 14 6 0 -1.290032 -0.758417 -0.164602 15 1 0 -1.390732 -1.180287 -1.190544 16 1 0 -2.089641 -1.180891 0.485722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097366 0.000000 3 C 1.343965 2.145908 0.000000 4 H 2.145911 2.530361 1.097366 0.000000 5 C 1.475149 2.228260 2.410666 3.436485 0.000000 6 H 2.164667 3.023764 2.761664 3.831494 1.116626 7 H 2.167920 2.450186 3.362573 4.294512 1.111935 8 C 2.410645 3.436466 1.475142 2.228262 2.704839 9 H 3.362564 4.294508 2.167927 2.450213 3.812277 10 H 2.761654 3.831485 2.164671 3.023774 2.676901 11 C 2.528880 3.327662 2.903870 3.861208 1.682912 12 H 3.453122 4.242668 3.885325 4.896095 2.257303 13 H 2.817124 3.309930 3.332776 4.114151 2.262709 14 C 2.903806 3.861133 2.528888 3.327687 2.632827 15 H 3.332645 4.113997 2.817071 3.309897 3.391351 16 H 3.885279 4.896038 3.453118 4.242670 3.387967 6 7 8 9 10 6 H 0.000000 7 H 1.818828 0.000000 8 C 2.676899 3.812281 0.000000 9 H 3.750439 4.916031 1.111932 0.000000 10 H 2.188278 3.750439 1.116623 1.818834 0.000000 11 C 2.262765 2.301483 2.632902 3.570474 2.904658 12 H 2.489682 2.609628 3.388008 4.290832 3.370845 13 H 3.139417 2.532920 3.391469 4.244411 3.875466 14 C 2.904623 3.570416 1.682977 2.301534 2.262810 15 H 3.875401 4.244305 2.262741 2.532965 3.139440 16 H 3.370849 4.290815 2.257337 2.609627 2.489731 11 12 13 14 15 11 C 0.000000 12 H 1.113906 0.000000 13 H 1.113857 1.816127 0.000000 14 C 1.515681 2.194887 2.194708 0.000000 15 H 2.194707 2.977606 2.359378 1.113855 0.000000 16 H 2.194891 2.359833 2.977583 1.113903 1.816134 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): 4.6170982 4.3970478 2.6687102 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 144.4731726147 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.177418285464E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-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 -0.003979119 -0.001289830 -0.002463975 2 1 0.002070978 0.001172292 0.003885696 3 6 -0.003981312 0.001289387 -0.002462529 4 1 0.002071946 -0.001170124 0.003885870 5 6 -0.051057712 -0.018553949 -0.024419868 6 1 0.000358007 0.000762190 -0.001059865 7 1 -0.002458121 -0.001134173 -0.001637455 8 6 -0.051085871 0.018513111 -0.024424199 9 1 -0.002459601 0.001132313 -0.001637841 10 1 0.000358416 -0.000761952 -0.001059933 11 6 0.053700995 0.010232992 0.025006297 12 1 0.000768904 -0.001636495 -0.000293916 13 1 0.000607148 -0.001769007 0.000982643 14 6 0.053713410 -0.010192739 0.025010142 15 1 0.000605037 0.001768790 0.000982839 16 1 0.000766894 0.001637195 -0.000293903 ------------------------------------------------------------------- Cartesian Forces: Max 0.053713410 RMS 0.017352270 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 = 0.000008789 at pt 19 Maximum DWI gradient std dev = 0.001371093 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99322 # 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 1.231637 0.672169 -0.302616 2 1 0 1.914706 1.270583 -0.917847 3 6 0 1.232284 -0.671045 -0.302613 4 1 0 1.915924 -1.268810 -0.917840 5 6 0 0.143963 1.346837 0.439778 6 1 0 0.166990 1.097055 1.529760 7 1 0 0.169195 2.453973 0.324107 8 6 0 0.145247 -1.346727 0.439782 9 1 0 0.171473 -2.453835 0.324097 10 1 0 0.168023 -1.096924 1.529762 11 6 0 -1.274243 0.760193 -0.156818 12 1 0 -2.087581 1.172913 0.485158 13 1 0 -1.389316 1.172466 -1.186866 14 6 0 -1.273525 -0.761334 -0.156857 15 1 0 -1.388148 -1.173662 -1.186930 16 1 0 -2.086488 -1.174860 0.485068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096901 0.000000 3 C 1.343214 2.148054 0.000000 4 H 2.148057 2.539393 1.096901 0.000000 5 C 1.479649 2.232598 2.409862 3.438689 0.000000 6 H 2.161390 3.012541 2.760185 3.827118 1.118474 7 H 2.167116 2.447381 3.359862 4.295650 1.113448 8 C 2.409842 3.438670 1.479643 2.232601 2.693564 9 H 3.359853 4.295646 2.167123 2.447407 3.802531 10 H 2.760176 3.827111 2.161394 3.012551 2.675932 11 C 2.511661 3.317990 2.890047 3.856575 1.646628 12 H 3.447976 4.242200 3.878435 4.894738 2.238771 13 H 2.810977 3.316408 3.324639 4.117866 2.242168 14 C 2.889984 3.856502 2.511667 3.318013 2.609526 15 H 3.324511 4.117716 2.810925 3.316377 3.368450 16 H 3.878391 4.894683 3.447973 4.242203 3.366886 6 7 8 9 10 6 H 0.000000 7 H 1.815167 0.000000 8 C 2.675929 3.802535 0.000000 9 H 3.749995 4.907808 1.113445 0.000000 10 H 2.193979 3.749996 1.118471 1.815172 0.000000 11 C 2.243920 2.276772 2.609596 3.556873 2.893711 12 H 2.485968 2.600017 3.366922 4.275811 3.366171 13 H 3.131746 2.520764 3.368561 4.227189 3.867235 14 C 2.893678 3.556819 1.646686 2.276816 2.243962 15 H 3.867172 4.227089 2.242196 2.520805 3.131768 16 H 3.366177 4.275798 2.238802 2.600015 2.486017 11 12 13 14 15 11 C 0.000000 12 H 1.115343 0.000000 13 H 1.115441 1.811970 0.000000 14 C 1.521527 2.194580 2.194062 0.000000 15 H 2.194060 2.965046 2.346129 1.115439 0.000000 16 H 2.194582 2.347773 2.965022 1.115340 1.811977 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): 4.6470883 4.4557888 2.6897388 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 144.7860098422 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.934272829912E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=2.82D-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 -0.004171990 -0.000936094 -0.001947872 2 1 0.001918336 0.001097959 0.003823951 3 6 -0.004174407 0.000935438 -0.001946526 4 1 0.001919183 -0.001095987 0.003824180 5 6 -0.043919963 -0.015781623 -0.022195387 6 1 0.000132732 0.000730593 -0.001068787 7 1 -0.002369958 -0.000980724 -0.001659100 8 6 -0.043948207 0.015748486 -0.022200952 9 1 -0.002371340 0.000979018 -0.001659482 10 1 0.000132999 -0.000730499 -0.001068970 11 6 0.046795108 0.007553557 0.022203516 12 1 0.000906099 -0.001502560 -0.000093836 13 1 0.000720662 -0.001673075 0.000937242 14 6 0.046807579 -0.007520661 0.022208285 15 1 0.000718767 0.001672899 0.000937526 16 1 0.000904399 0.001503273 -0.000093788 ------------------------------------------------------------------- Cartesian Forces: Max 0.046807579 RMS 0.015099224 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 = 0.000010068 at pt 19 Maximum DWI gradient std dev = 0.001681336 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 3.24267 # 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 1.230033 0.671850 -0.303247 2 1 0 1.923320 1.275507 -0.900846 3 6 0 1.230679 -0.670727 -0.303243 4 1 0 1.924542 -1.273725 -0.900838 5 6 0 0.128711 1.341442 0.431797 6 1 0 0.167240 1.100361 1.525184 7 1 0 0.158741 2.449978 0.316499 8 6 0 0.129985 -1.341343 0.431799 9 1 0 0.161013 -2.449847 0.316487 10 1 0 0.168273 -1.100230 1.525185 11 6 0 -1.257874 0.762544 -0.148950 12 1 0 -2.083475 1.166533 0.485290 13 1 0 -1.385989 1.165212 -1.182962 14 6 0 -1.257152 -0.763674 -0.148987 15 1 0 -1.384829 -1.166409 -1.183025 16 1 0 -2.082389 -1.168478 0.485201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096436 0.000000 3 C 1.342578 2.150514 0.000000 4 H 2.150517 2.549233 1.096436 0.000000 5 C 1.483763 2.236271 2.409034 3.440934 0.000000 6 H 2.157849 3.000020 2.758769 3.822301 1.120313 7 H 2.166446 2.444392 3.357370 4.297200 1.114920 8 C 2.409013 3.440915 1.483758 2.236276 2.682785 9 H 3.357360 4.297195 2.166452 2.444417 3.793179 10 H 2.758762 3.822295 2.157853 3.000028 2.675598 11 C 2.494337 3.308849 2.875930 3.852208 1.610904 12 H 3.441778 4.241185 3.870520 4.892894 2.219735 13 H 2.803725 3.323144 3.315347 4.121604 2.220996 14 C 2.875868 3.852136 2.494341 3.308868 2.586395 15 H 3.315224 4.121459 2.803675 3.323113 3.344812 16 H 3.870479 4.892842 3.441776 4.241189 3.345373 6 7 8 9 10 6 H 0.000000 7 H 1.811756 0.000000 8 C 2.675592 3.793182 0.000000 9 H 3.750329 4.899825 1.114918 0.000000 10 H 2.200591 3.750331 1.120310 1.811759 0.000000 11 C 2.224365 2.251860 2.586458 3.542503 2.882109 12 H 2.480217 2.589064 3.345401 4.259628 3.360055 13 H 3.122624 2.507030 3.344913 4.208350 3.857722 14 C 2.882077 3.542455 1.610951 2.251896 2.224401 15 H 3.857662 4.208257 2.221018 2.507065 3.122644 16 H 3.360064 4.259618 2.219760 2.589059 2.480264 11 12 13 14 15 11 C 0.000000 12 H 1.116729 0.000000 13 H 1.117020 1.808190 0.000000 14 C 1.526219 2.193358 2.192328 0.000000 15 H 2.192324 2.951948 2.331620 1.117019 0.000000 16 H 2.193358 2.335012 2.951923 1.116726 1.808196 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): 4.6783382 4.5161976 2.7108439 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 145.1136850168 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.225643025269E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.004007695 -0.000620290 -0.001390718 2 1 0.001729601 0.000964034 0.003644932 3 6 -0.004010476 0.000619750 -0.001389508 4 1 0.001730244 -0.000962308 0.003645205 5 6 -0.034331413 -0.011837344 -0.018760033 6 1 -0.000010415 0.000731314 -0.000988251 7 1 -0.002165028 -0.000751838 -0.001643406 8 6 -0.034357103 0.011813527 -0.018766158 9 1 -0.002166225 0.000750362 -0.001643771 10 1 -0.000010265 -0.000731272 -0.000988526 11 6 0.037157742 0.004423150 0.018219642 12 1 0.000921922 -0.001303733 0.000099245 13 1 0.000715886 -0.001509786 0.000818537 14 6 0.037168382 -0.004399421 0.018224595 15 1 0.000714261 0.001509538 0.000818879 16 1 0.000920583 0.001304318 0.000099336 ------------------------------------------------------------------- Cartesian Forces: Max 0.037168382 RMS 0.011998446 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 = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002404688 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.49208 # 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 1.228114 0.671578 -0.303766 2 1 0 1.933568 1.281034 -0.880059 3 6 0 1.228758 -0.670455 -0.303762 4 1 0 1.934793 -1.279243 -0.880049 5 6 0 0.114050 1.336632 0.423311 6 1 0 0.167013 1.104891 1.519938 7 1 0 0.146642 2.446346 0.306666 8 6 0 0.115312 -1.336542 0.423310 9 1 0 0.148908 -2.446224 0.306652 10 1 0 0.168047 -1.104759 1.519937 11 6 0 -1.241869 0.763994 -0.140886 12 1 0 -2.078391 1.159581 0.486589 13 1 0 -1.382083 1.156912 -1.178760 14 6 0 -1.241142 -0.765115 -0.140921 15 1 0 -1.380931 -1.158111 -1.178821 16 1 0 -2.077313 -1.161523 0.486501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096000 0.000000 3 C 1.342034 2.153413 0.000000 4 H 2.153416 2.560277 1.096000 0.000000 5 C 1.487304 2.238863 2.408237 3.443349 0.000000 6 H 2.153971 2.985251 2.757723 3.816946 1.122096 7 H 2.166105 2.441182 3.355302 4.299510 1.116304 8 C 2.408218 3.443331 1.487301 2.238870 2.673174 9 H 3.355292 4.299505 2.166110 2.441206 3.784814 10 H 2.757718 3.816943 2.153974 2.985259 2.676919 11 C 2.477072 3.301077 2.861498 3.848683 1.576309 12 H 3.434499 4.240082 3.861466 4.890932 2.200489 13 H 2.795405 3.331392 3.304752 4.126227 2.199397 14 C 2.861438 3.848615 2.477071 3.301091 2.563638 15 H 3.304633 4.126087 2.795356 3.331361 3.320472 16 H 3.861428 4.890884 3.434497 4.240085 3.323679 6 7 8 9 10 6 H 0.000000 7 H 1.808852 0.000000 8 C 2.676913 3.784816 0.000000 9 H 3.752707 4.892571 1.116303 0.000000 10 H 2.209650 3.752711 1.122094 1.808855 0.000000 11 C 2.204427 2.226786 2.563691 3.527046 2.870268 12 H 2.472376 2.576609 3.323698 4.242059 3.352839 13 H 3.112134 2.491212 3.320562 4.187239 3.847210 14 C 2.870239 3.527005 1.576341 2.226811 2.204455 15 H 3.847156 4.187155 2.199411 2.491239 3.112150 16 H 3.352853 4.242056 2.200507 2.576599 2.472419 11 12 13 14 15 11 C 0.000000 12 H 1.118027 0.000000 13 H 1.118582 1.805060 0.000000 14 C 1.529110 2.190710 2.188873 0.000000 15 H 2.188866 2.937982 2.315023 1.118581 0.000000 16 H 2.190708 2.321104 2.937955 1.118025 1.805065 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): 4.7107189 4.5780141 2.7315789 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 145.4538464732 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.309763341042E-02 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.003311909 -0.000317681 -0.000744938 2 1 0.001481831 0.000728929 0.003282213 3 6 -0.003315069 0.000317720 -0.000743957 4 1 0.001482154 -0.000727512 0.003282505 5 6 -0.022375463 -0.006693697 -0.014079257 6 1 -0.000049212 0.000779003 -0.000808921 7 1 -0.001793142 -0.000442414 -0.001572613 8 6 -0.022394669 0.006680134 -0.014084691 9 1 -0.001794016 0.000441250 -0.001572932 10 1 -0.000049104 -0.000778910 -0.000809224 11 6 0.024714405 0.001092533 0.013028481 12 1 0.000787907 -0.001012356 0.000270358 13 1 0.000555089 -0.001243646 0.000624876 14 6 0.024720459 -0.001079251 0.013032406 15 1 0.000553784 0.001243222 0.000625205 16 1 0.000786954 0.001012676 0.000270487 ------------------------------------------------------------------- Cartesian Forces: Max 0.024720459 RMS 0.008068143 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 = 0.000011341 at pt 19 Maximum DWI gradient std dev = 0.004247854 at pt 73 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24927 NET REACTION COORDINATE UP TO THIS POINT = 3.74135 # 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 1.225881 0.671354 -0.303950 2 1 0 1.947908 1.287273 -0.851604 3 6 0 1.226522 -0.670231 -0.303945 4 1 0 1.949135 -1.285468 -0.851591 5 6 0 0.100814 1.333518 0.413800 6 1 0 0.166927 1.113178 1.513717 7 1 0 0.131856 2.443912 0.291639 8 6 0 0.102064 -1.333436 0.413795 9 1 0 0.134116 -2.443799 0.291622 10 1 0 0.167962 -1.113045 1.513714 11 6 0 -1.227165 0.763806 -0.132486 12 1 0 -2.072312 1.151813 0.490181 13 1 0 -1.378435 1.146839 -1.174142 14 6 0 -1.226435 -0.764920 -0.132518 15 1 0 -1.377294 -1.148044 -1.174200 16 1 0 -2.071241 -1.153754 0.490094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095721 0.000000 3 C 1.341585 2.156884 0.000000 4 H 2.156887 2.572742 1.095720 0.000000 5 C 1.489765 2.239451 2.407776 3.446244 0.000000 6 H 2.149536 2.965965 2.758113 3.811096 1.123717 7 H 2.166467 2.437799 3.354236 4.303226 1.117524 8 C 2.407759 3.446228 1.489764 2.239458 2.666955 9 H 3.354226 4.303220 2.166470 2.437819 3.779439 10 H 2.758110 3.811097 2.149539 2.965970 2.683280 11 C 2.460769 3.297308 2.847181 3.847795 1.544840 12 H 3.426304 4.240389 3.851335 4.890064 2.182047 13 H 2.786715 3.344893 3.293142 4.134354 2.178207 14 C 2.847126 3.847732 2.460763 3.297315 2.542341 15 H 3.293032 4.134224 2.786666 3.344860 3.296164 16 H 3.851303 4.890023 3.426300 4.240388 3.303054 6 7 8 9 10 6 H 0.000000 7 H 1.807085 0.000000 8 C 2.683274 3.779440 0.000000 9 H 3.761207 4.887711 1.117524 0.000000 10 H 2.226223 3.761211 1.123716 1.807086 0.000000 11 C 2.185300 2.202175 2.542380 3.510226 2.859882 12 H 2.462378 2.562673 3.303060 4.223289 3.346046 13 H 3.100623 2.472224 3.296238 4.162806 3.837055 14 C 2.859860 3.510195 1.544855 2.202187 2.185318 15 H 3.837010 4.162736 2.178210 2.472241 3.100633 16 H 3.346069 4.223295 2.182055 2.562656 2.462415 11 12 13 14 15 11 C 0.000000 12 H 1.119167 0.000000 13 H 1.120109 1.803181 0.000000 14 C 1.528727 2.185664 2.182410 0.000000 15 H 2.182402 2.922765 2.294884 1.120109 0.000000 16 H 2.185659 2.305567 2.922737 1.119166 1.803184 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): 4.7427314 4.6390573 2.7498730 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 145.7884420917 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.639308004793E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=3.64D-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 -0.001737938 0.000000929 0.000096376 2 1 0.001090930 0.000301253 0.002597434 3 6 -0.001741118 0.000000342 0.000096961 4 1 0.001090776 -0.000300248 0.002597673 5 6 -0.009239415 -0.000789715 -0.008500716 6 1 0.000034818 0.000889471 -0.000544715 7 1 -0.001163912 -0.000083926 -0.001406771 8 6 -0.009247750 0.000785660 -0.008503772 9 1 -0.001164264 0.000083178 -0.001406965 10 1 0.000035060 -0.000889229 -0.000544933 11 6 0.010362858 -0.001472846 0.006995050 12 1 0.000479121 -0.000588626 0.000382954 13 1 0.000180604 -0.000811775 0.000380798 14 6 0.010362038 0.001475781 0.006996541 15 1 0.000179659 0.000811131 0.000380998 16 1 0.000478533 0.000588620 0.000383087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010362858 RMS 0.003729943 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 = 0.000009380 at pt 33 Maximum DWI gradient std dev = 0.010566743 at pt 37 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24808 NET REACTION COORDINATE UP TO THIS POINT = 3.98943 # 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 1.224737 0.671208 -0.302222 2 1 0 1.971379 1.291497 -0.811088 3 6 0 1.225373 -0.670081 -0.302216 4 1 0 1.972601 -1.289670 -0.811074 5 6 0 0.092788 1.336474 0.402186 6 1 0 0.169284 1.134516 1.506002 7 1 0 0.116147 2.445977 0.262921 8 6 0 0.094032 -1.336394 0.402178 9 1 0 0.118407 -2.445873 0.262903 10 1 0 0.170329 -1.134375 1.505996 11 6 0 -1.219090 0.761355 -0.124188 12 1 0 -2.066541 1.144923 0.499416 13 1 0 -1.381180 1.136077 -1.168551 14 6 0 -1.218365 -0.762471 -0.124219 15 1 0 -1.380055 -1.137297 -1.168607 16 1 0 -2.065479 -1.146866 0.499331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095982 0.000000 3 C 1.341288 2.159458 0.000000 4 H 2.159461 2.581166 1.095982 0.000000 5 C 1.489993 2.236775 2.409397 3.449975 0.000000 6 H 2.144367 2.939574 2.764334 3.807554 1.124743 7 H 2.167525 2.434791 3.355529 4.307545 1.118453 8 C 2.409385 3.449964 1.489992 2.236780 2.672868 9 H 3.355522 4.307539 2.167527 2.434804 3.784997 10 H 2.764337 3.807560 2.144369 2.939577 2.707306 11 C 2.451962 3.306354 2.838327 3.855568 1.526059 12 H 3.420459 4.247787 3.843637 4.894823 2.169988 13 H 2.785217 3.375142 3.287379 4.154502 2.163321 14 C 2.838286 3.855520 2.451953 3.306353 2.530177 15 H 3.287287 4.154391 2.785171 3.375107 3.279665 16 H 3.843619 4.894797 3.420455 4.247781 3.291585 6 7 8 9 10 6 H 0.000000 7 H 1.807762 0.000000 8 C 2.707302 3.784998 0.000000 9 H 3.790392 4.891850 1.118452 0.000000 10 H 2.268892 3.790395 1.124743 1.807762 0.000000 11 C 2.173558 2.184184 2.530198 3.496434 2.860381 12 H 2.451986 2.552018 3.291574 4.209958 3.348431 13 H 3.091468 2.450906 3.279719 4.138622 3.836058 14 C 2.860376 3.496417 1.526063 2.184185 2.173565 15 H 3.836030 4.138568 2.163317 2.450914 3.091473 16 H 3.348471 4.209976 2.169988 2.551994 2.452013 11 12 13 14 15 11 C 0.000000 12 H 1.119901 0.000000 13 H 1.121331 1.803306 0.000000 14 C 1.523826 2.178640 2.172929 0.000000 15 H 2.172925 2.908968 2.273375 1.121332 0.000000 16 H 2.178637 2.291789 2.908939 1.119901 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): 4.7610569 4.6802582 2.7535294 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 145.9771396578 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.789224953382E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000624209 0.000265670 0.001175612 2 1 0.000408380 -0.000293821 0.001508595 3 6 0.000622104 -0.000263032 0.001175588 4 1 0.000407766 0.000294218 0.001508622 5 6 -0.001013766 0.002911414 -0.004429749 6 1 0.000113386 0.000975007 -0.000364377 7 1 -0.000360136 0.000064139 -0.001102119 8 6 -0.001013054 -0.002911093 -0.004430242 9 1 -0.000360017 -0.000064414 -0.001102099 10 1 0.000113971 -0.000974695 -0.000364415 11 6 0.000397881 -0.000964610 0.002598784 12 1 0.000139295 -0.000136837 0.000390408 13 1 -0.000306432 -0.000265737 0.000223248 14 6 0.000394393 0.000961977 0.002598404 15 1 -0.000306974 0.000265061 0.000223270 16 1 0.000138993 0.000136753 0.000390471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430242 RMS 0.001356823 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 = 0.000002242 at pt 32 Maximum DWI gradient std dev = 0.033351620 at pt 37 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23864 NET REACTION COORDINATE UP TO THIS POINT = 4.22807 # 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 1.227259 0.671060 -0.296950 2 1 0 1.993065 1.288963 -0.779419 3 6 0 1.227889 -0.669926 -0.296946 4 1 0 1.994276 -1.287115 -0.779406 5 6 0 0.091066 1.345221 0.389977 6 1 0 0.172372 1.167438 1.497862 7 1 0 0.109429 2.451948 0.225594 8 6 0 0.092314 -1.345139 0.389968 9 1 0 0.111698 -2.451848 0.225578 10 1 0 0.173439 -1.167288 1.497855 11 6 0 -1.220450 0.760176 -0.117855 12 1 0 -2.062999 1.142525 0.513728 13 1 0 -1.396058 1.131186 -1.161854 14 6 0 -1.219732 -0.761300 -0.117887 15 1 0 -1.394947 -1.132429 -1.161910 16 1 0 -2.061945 -1.144469 0.513645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095920 0.000000 3 C 1.340985 2.157665 0.000000 4 H 2.157667 2.576078 1.095919 0.000000 5 C 1.489059 2.233439 2.413512 3.452369 0.000000 6 H 2.140217 2.918168 2.776933 3.811839 1.125000 7 H 2.166601 2.431187 3.357096 4.306189 1.119020 8 C 2.413507 3.452364 1.489058 2.233442 2.690360 9 H 3.357092 4.306185 2.166602 2.431193 3.800682 10 H 2.776938 3.811848 2.140220 2.918171 2.747158 11 C 2.455870 3.323246 2.841061 3.868270 1.523235 12 H 3.421297 4.259733 3.843450 4.902736 2.167117 13 H 2.800280 3.414279 3.298055 4.181962 2.159984 14 C 2.841035 3.868238 2.455862 3.323241 2.532498 15 H 3.297983 4.181873 2.800239 3.414244 3.279533 16 H 3.843445 4.902725 3.421295 4.259725 3.293829 6 7 8 9 10 6 H 0.000000 7 H 1.809032 0.000000 8 C 2.747159 3.800682 0.000000 9 H 3.836876 4.903797 1.119020 0.000000 10 H 2.334726 3.836876 1.125000 1.809032 0.000000 11 C 2.171717 2.179135 2.532506 3.494233 2.875511 12 H 2.442544 2.552852 3.293807 4.210921 3.362350 13 H 3.087941 2.436374 3.279572 4.127521 3.849722 14 C 2.875521 3.494225 1.523237 2.179135 2.171721 15 H 3.849709 4.127478 2.159981 2.436384 3.087944 16 H 3.362405 4.210945 2.167117 2.552831 2.442567 11 12 13 14 15 11 C 0.000000 12 H 1.120257 0.000000 13 H 1.121794 1.803473 0.000000 14 C 1.521476 2.175910 2.168516 0.000000 15 H 2.168515 2.903356 2.263616 1.121794 0.000000 16 H 2.175909 2.286994 2.903328 1.120257 1.803474 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): 4.7545595 4.6840705 2.7367188 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 145.9134031050 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= 0.000276 0.000000 0.000304 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=895124. 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) = -0.874167339779E-02 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=5.82D-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 0.001094223 0.000127725 0.001666212 2 1 0.000229737 -0.000238444 0.000742155 3 6 0.001093112 -0.000125689 0.001665867 4 1 0.000229379 0.000238648 0.000742039 5 6 -0.000284773 0.002618728 -0.003403233 6 1 0.000033888 0.000864360 -0.000360180 7 1 -0.000097817 -0.000061685 -0.000859050 8 6 -0.000283157 -0.002618517 -0.003403393 9 1 -0.000097793 0.000061557 -0.000858984 10 1 0.000034591 -0.000864179 -0.000360144 11 6 -0.000680003 -0.000071991 0.001648023 12 1 0.000111246 -0.000046742 0.000345228 13 1 -0.000406023 -0.000084251 0.000221126 14 6 -0.000681417 0.000069964 0.001647914 15 1 -0.000406288 0.000083725 0.000221154 16 1 0.000111094 0.000046792 0.000345267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403393 RMS 0.001086595 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 = 0.000000949 at pt 46 Maximum DWI gradient std dev = 0.031947441 at pt 35 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47490 # 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 1.231019 0.670848 -0.290197 2 1 0 2.010238 1.285210 -0.755791 3 6 0 1.231645 -0.669708 -0.290194 4 1 0 2.011439 -1.283344 -0.755782 5 6 0 0.090024 1.354307 0.377407 6 1 0 0.173648 1.202913 1.489167 7 1 0 0.105930 2.457287 0.186636 8 6 0 0.091279 -1.354225 0.377398 9 1 0 0.108207 -2.457190 0.186624 10 1 0 0.174746 -1.202757 1.489159 11 6 0 -1.223183 0.759857 -0.112031 12 1 0 -2.058927 1.140744 0.530028 13 1 0 -1.414907 1.128708 -1.154209 14 6 0 -1.222469 -0.760987 -0.112063 15 1 0 -1.413805 -1.129974 -1.154264 16 1 0 -2.057879 -1.142685 0.529947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096084 0.000000 3 C 1.340556 2.155154 0.000000 4 H 2.155155 2.568554 1.096084 0.000000 5 C 1.488180 2.230725 2.417773 3.454440 0.000000 6 H 2.137115 2.901666 2.791450 3.820830 1.125132 7 H 2.164384 2.426587 3.357484 4.302492 1.119470 8 C 2.417770 3.454438 1.488180 2.230726 2.708532 9 H 3.357482 4.302490 2.164385 2.426589 3.816311 10 H 2.791454 3.820839 2.137118 2.901671 2.789578 11 C 2.462270 3.338478 2.846328 3.879674 1.522312 12 H 3.423057 4.269930 3.844264 4.908909 2.164924 13 H 2.820829 3.451790 3.314372 4.209108 2.159065 14 C 2.846311 3.879652 2.462263 3.338472 2.537062 15 H 3.314312 4.209033 2.820792 3.451754 3.283164 16 H 3.844267 4.908908 3.423056 4.269923 3.297230 6 7 8 9 10 6 H 0.000000 7 H 1.809593 0.000000 8 C 2.789582 3.816311 0.000000 9 H 3.885518 4.914477 1.119469 0.000000 10 H 2.405670 3.885514 1.125131 1.809593 0.000000 11 C 2.170546 2.176468 2.537064 3.494450 2.893072 12 H 2.430680 2.556914 3.297204 4.214204 3.376570 13 H 3.084874 2.424033 3.283196 4.120239 3.866538 14 C 2.893092 3.494446 1.522313 2.176468 2.170548 15 H 3.866535 4.120200 2.159063 2.424046 3.084878 16 H 3.376632 4.214230 2.164925 2.556897 2.430702 11 12 13 14 15 11 C 0.000000 12 H 1.120617 0.000000 13 H 1.122027 1.803208 0.000000 14 C 1.520844 2.174516 2.166575 0.000000 15 H 2.166575 2.899858 2.258682 1.122027 0.000000 16 H 2.174516 2.283429 2.899831 1.120617 1.803209 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): 4.7438324 4.6810112 2.7170434 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 145.8073976968 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.941143440946E-02 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=3.72D-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 0.000853199 0.000067604 0.001507064 2 1 0.000185627 -0.000134349 0.000469365 3 6 0.000852687 -0.000066408 0.001506676 4 1 0.000185448 0.000134503 0.000469254 5 6 -0.000182212 0.002029584 -0.002665101 6 1 0.000002138 0.000712691 -0.000353958 7 1 -0.000058048 -0.000129103 -0.000675475 8 6 -0.000180599 -0.002029532 -0.002665192 9 1 -0.000058132 0.000128999 -0.000675435 10 1 0.000002790 -0.000712601 -0.000353917 11 6 -0.000583112 0.000008728 0.001232835 12 1 0.000119721 -0.000045821 0.000270321 13 1 -0.000337654 -0.000057198 0.000215127 14 6 -0.000583693 -0.000009838 0.001232907 15 1 -0.000337802 0.000056815 0.000215166 16 1 0.000119643 0.000045924 0.000270363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665192 RMS 0.000860072 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 = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031311751 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.72428 # 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 1.234791 0.670624 -0.283069 2 1 0 2.025720 1.281591 -0.733980 3 6 0 1.235415 -0.669479 -0.283068 4 1 0 2.026913 -1.279711 -0.733976 5 6 0 0.089054 1.363278 0.364757 6 1 0 0.174383 1.239683 1.479917 7 1 0 0.102823 2.461710 0.146871 8 6 0 0.090316 -1.363197 0.364748 9 1 0 0.105105 -2.461615 0.146861 10 1 0 0.175515 -1.239523 1.479909 11 6 0 -1.225857 0.759600 -0.106298 12 1 0 -2.054332 1.138847 0.546657 13 1 0 -1.434165 1.126623 -1.146127 14 6 0 -1.225145 -0.760734 -0.106329 15 1 0 -1.433068 -1.127910 -1.146181 16 1 0 -2.053287 -1.140784 0.546580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096435 0.000000 3 C 1.340103 2.152807 0.000000 4 H 2.152807 2.561302 1.096435 0.000000 5 C 1.487334 2.228131 2.421967 3.456574 0.000000 6 H 2.134576 2.886268 2.806921 3.831518 1.125228 7 H 2.161987 2.422005 3.357373 4.298399 1.119918 8 C 2.421965 3.456573 1.487334 2.228132 2.726475 9 H 3.357372 4.298398 2.161987 2.422007 3.831128 10 H 2.806923 3.831524 2.134578 2.886274 2.832951 11 C 2.468593 3.352493 2.851556 3.890152 1.521615 12 H 3.424325 4.278695 3.844596 4.913858 2.162767 13 H 2.841853 3.487790 3.331292 4.235489 2.158465 14 C 2.851544 3.890136 2.468586 3.352485 2.541745 15 H 3.331240 4.235425 2.841818 3.487754 3.287219 16 H 3.844603 4.913861 3.424326 4.278687 3.300457 6 7 8 9 10 6 H 0.000000 7 H 1.809829 0.000000 8 C 2.832958 3.831127 0.000000 9 H 3.934647 4.923325 1.119917 0.000000 10 H 2.479206 3.934641 1.125228 1.809829 0.000000 11 C 2.169616 2.174089 2.541744 3.494535 2.911424 12 H 2.418328 2.561857 3.300429 4.217384 3.391138 13 H 3.081610 2.411770 3.287246 4.112982 3.884042 14 C 2.911447 3.494532 1.521615 2.174089 2.169617 15 H 3.884043 4.112945 2.158464 2.411785 3.081614 16 H 3.391203 4.217409 2.162768 2.561841 2.418349 11 12 13 14 15 11 C 0.000000 12 H 1.120959 0.000000 13 H 1.122204 1.802853 0.000000 14 C 1.520334 2.173097 2.164945 0.000000 15 H 2.164945 2.896525 2.254533 1.122204 0.000000 16 H 2.173097 2.279631 2.896499 1.120959 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): 4.7322843 4.6779151 2.6978327 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 145.7000940829 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.993628249719E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000598707 0.000069504 0.001199654 2 1 0.000119311 -0.000099987 0.000351284 3 6 0.000598527 -0.000068799 0.001199368 4 1 0.000119207 0.000100081 0.000351209 5 6 -0.000125643 0.001564627 -0.002020424 6 1 -0.000006011 0.000571113 -0.000346565 7 1 -0.000041292 -0.000176339 -0.000509797 8 6 -0.000124259 -0.001564647 -0.002020491 9 1 -0.000041443 0.000176262 -0.000509782 10 1 -0.000005464 -0.000571076 -0.000346532 11 6 -0.000405746 0.000032270 0.000940532 12 1 0.000109776 -0.000039571 0.000194934 13 1 -0.000249674 -0.000047712 0.000190473 14 6 -0.000405962 -0.000032852 0.000940657 15 1 -0.000249771 0.000047446 0.000190511 16 1 0.000109738 0.000039682 0.000194970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020491 RMS 0.000659466 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 = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041468064 at pt 48 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 4.97375 # 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 1.238286 0.670400 -0.275836 2 1 0 2.040169 1.278062 -0.712573 3 6 0 1.238909 -0.669252 -0.275836 4 1 0 2.041357 -1.276168 -0.712573 5 6 0 0.088116 1.372207 0.352134 6 1 0 0.175033 1.277488 1.470069 7 1 0 0.099847 2.465283 0.106666 8 6 0 0.089386 -1.372126 0.352124 9 1 0 0.102134 -2.465191 0.106657 10 1 0 0.176201 -1.277326 1.470060 11 6 0 -1.228272 0.759367 -0.100571 12 1 0 -2.049450 1.136976 0.563003 13 1 0 -1.452904 1.124542 -1.137842 14 6 0 -1.227561 -0.760505 -0.100601 15 1 0 -1.451813 -1.125849 -1.137894 16 1 0 -2.048408 -1.138908 0.562929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096817 0.000000 3 C 1.339652 2.150532 0.000000 4 H 2.150532 2.554230 1.096817 0.000000 5 C 1.486529 2.225528 2.426154 3.458705 0.000000 6 H 2.132427 2.871003 2.823086 3.842948 1.125302 7 H 2.159619 2.417746 3.356945 4.294073 1.120361 8 C 2.426153 3.458704 1.486529 2.225529 2.744334 9 H 3.356944 4.294073 2.159620 2.417747 3.845267 10 H 2.823086 3.842951 2.132430 2.871010 2.877072 11 C 2.474377 3.365456 2.856336 3.899798 1.520984 12 H 3.424989 4.286255 3.844400 4.917830 2.160784 13 H 2.862132 3.522212 3.347627 4.260765 2.157802 14 C 2.856326 3.899785 2.474370 3.365448 2.546455 15 H 3.347579 4.260707 2.862099 3.522177 3.291178 16 H 3.844409 4.917836 3.424990 4.286248 3.303766 6 7 8 9 10 6 H 0.000000 7 H 1.809801 0.000000 8 C 2.877080 3.845266 0.000000 9 H 3.983950 4.930475 1.120360 0.000000 10 H 2.554814 3.983942 1.125302 1.809801 0.000000 11 C 2.169015 2.171865 2.546453 3.494381 2.930452 12 H 2.406416 2.567513 3.303738 4.220565 3.406630 13 H 3.078111 2.399463 3.291202 4.105253 3.901808 14 C 2.930476 3.494378 1.520984 2.171866 2.169016 15 H 3.901811 4.105218 2.157800 2.399478 3.078116 16 H 3.406694 4.220589 2.160785 2.567497 2.406435 11 12 13 14 15 11 C 0.000000 12 H 1.121272 0.000000 13 H 1.122382 1.802469 0.000000 14 C 1.519872 2.171705 2.163342 0.000000 15 H 2.163343 2.893199 2.250392 1.122382 0.000000 16 H 2.171705 2.275884 2.893173 1.121272 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): 4.7198139 4.6759108 2.6794197 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 145.5957498585 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.103342245235E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=4.77D-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 0.000391718 0.000079694 0.000910639 2 1 0.000060141 -0.000081308 0.000266683 3 6 0.000391696 -0.000079270 0.000910474 4 1 0.000060068 0.000081352 0.000266639 5 6 -0.000079052 0.001182273 -0.001469742 6 1 -0.000010727 0.000441499 -0.000338242 7 1 -0.000028347 -0.000210002 -0.000363720 8 6 -0.000077968 -0.001182310 -0.001469794 9 1 -0.000028539 0.000209952 -0.000363718 10 1 -0.000010299 -0.000441493 -0.000338225 11 6 -0.000255560 0.000048874 0.000700122 12 1 0.000094600 -0.000031823 0.000132439 13 1 -0.000173307 -0.000040138 0.000161854 14 6 -0.000255628 -0.000049185 0.000700237 15 1 -0.000173376 0.000039959 0.000161888 16 1 0.000094580 0.000031925 0.000132465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469794 RMS 0.000490083 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 = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057117624 at pt 48 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.22322 # 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 1.241475 0.670181 -0.268528 2 1 0 2.053733 1.274591 -0.691353 3 6 0 1.242098 -0.669030 -0.268529 4 1 0 2.054916 -1.272684 -0.691355 5 6 0 0.087208 1.381104 0.339538 6 1 0 0.175644 1.316163 1.459539 7 1 0 0.096992 2.467999 0.066127 8 6 0 0.088487 -1.381024 0.339528 9 1 0 0.099281 -2.467909 0.066118 10 1 0 0.176849 -1.316000 1.459530 11 6 0 -1.230416 0.759162 -0.094831 12 1 0 -2.044327 1.135159 0.579017 13 1 0 -1.471037 1.122413 -1.129393 14 6 0 -1.229706 -0.760301 -0.094860 15 1 0 -1.469951 -1.123739 -1.129444 16 1 0 -2.043287 -1.137085 0.578946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097203 0.000000 3 C 1.339211 2.148300 0.000000 4 H 2.148301 2.547276 1.097203 0.000000 5 C 1.485762 2.222903 2.430343 3.460810 0.000000 6 H 2.130612 2.855746 2.839813 3.854886 1.125363 7 H 2.157309 2.413883 3.356219 4.289517 1.120798 8 C 2.430341 3.460809 1.485762 2.222904 2.762129 9 H 3.356219 4.289517 2.157310 2.413884 3.858731 10 H 2.839812 3.854887 2.130614 2.855752 2.921778 11 C 2.479584 3.377446 2.860634 3.908664 1.520402 12 H 3.425059 4.292711 3.843698 4.920909 2.159000 13 H 2.881549 3.555142 3.363250 4.284940 2.157037 14 C 2.860626 3.908652 2.479578 3.377438 2.551192 15 H 3.363207 4.284887 2.881517 3.555108 3.294980 16 H 3.843708 4.920916 3.425061 4.292705 3.307205 6 7 8 9 10 6 H 0.000000 7 H 1.809560 0.000000 8 C 2.921788 3.858730 0.000000 9 H 4.033195 4.935908 1.120798 0.000000 10 H 2.632164 4.033187 1.125362 1.809561 0.000000 11 C 2.168714 2.169803 2.551190 3.493993 2.950039 12 H 2.395068 2.573862 3.307178 4.223769 3.423026 13 H 3.074356 2.387171 3.295002 4.097018 3.919682 14 C 2.950063 3.493990 1.520402 2.169803 2.168715 15 H 3.919686 4.096984 2.157036 2.387185 3.074362 16 H 3.423087 4.223791 2.159001 2.573846 2.395087 11 12 13 14 15 11 C 0.000000 12 H 1.121559 0.000000 13 H 1.122573 1.802079 0.000000 14 C 1.519464 2.170365 2.161738 0.000000 15 H 2.161739 2.889873 2.246152 1.122573 0.000000 16 H 2.170366 2.272245 2.889848 1.121558 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): 4.7064581 4.6750984 2.6618016 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 145.4947905212 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.106238798053E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000235135 0.000089635 0.000659430 2 1 0.000013524 -0.000066786 0.000197341 3 6 0.000235182 -0.000089386 0.000659350 4 1 0.000013469 0.000066790 0.000197320 5 6 -0.000041160 0.000855215 -0.001005306 6 1 -0.000014880 0.000322510 -0.000329916 7 1 -0.000017716 -0.000235222 -0.000235552 8 6 -0.000040370 -0.000855242 -0.001005343 9 1 -0.000017935 0.000235197 -0.000235554 10 1 -0.000014569 -0.000322520 -0.000329911 11 6 -0.000143715 0.000061520 0.000496287 12 1 0.000079991 -0.000025236 0.000081823 13 1 -0.000111584 -0.000033154 0.000135901 14 6 -0.000143718 -0.000061685 0.000496366 15 1 -0.000111634 0.000033042 0.000135929 16 1 0.000079981 0.000025323 0.000081837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005343 RMS 0.000349177 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 = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081881948 at pt 48 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47269 # 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 1.244412 0.669968 -0.261144 2 1 0 2.066545 1.271196 -0.670192 3 6 0 1.245034 -0.668813 -0.261146 4 1 0 2.067725 -1.269277 -0.670195 5 6 0 0.086325 1.389901 0.326937 6 1 0 0.176196 1.355415 1.448228 7 1 0 0.094263 2.469782 0.025369 8 6 0 0.087612 -1.389822 0.326927 9 1 0 0.096554 -2.469695 0.025360 10 1 0 0.177438 -1.355251 1.448219 11 6 0 -1.232336 0.758982 -0.089069 12 1 0 -2.038951 1.133390 0.594803 13 1 0 -1.488698 1.120260 -1.120754 14 6 0 -1.231627 -0.760123 -0.089097 15 1 0 -1.487617 -1.121604 -1.120804 16 1 0 -2.037913 -1.135310 0.594735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097587 0.000000 3 C 1.338781 2.146121 0.000000 4 H 2.146121 2.540473 1.097587 0.000000 5 C 1.485028 2.220277 2.434493 3.462867 0.000000 6 H 2.129056 2.840461 2.856900 3.867119 1.125416 7 H 2.155056 2.410459 3.355167 4.284731 1.121227 8 C 2.434491 3.462866 1.485028 2.220277 2.779724 9 H 3.355167 4.284732 2.155056 2.410460 3.871374 10 H 2.856898 3.867120 2.129058 2.840468 2.966721 11 C 2.484314 3.388611 2.864537 3.916879 1.519864 12 H 3.424599 4.298174 3.842544 4.923192 2.157394 13 H 2.900273 3.586857 3.378314 4.308252 2.156204 14 C 2.864529 3.916870 2.484308 3.388604 2.555912 15 H 3.378273 4.308203 2.900243 3.586824 3.298621 16 H 3.842554 4.923199 3.424601 4.298169 3.310709 6 7 8 9 10 6 H 0.000000 7 H 1.809159 0.000000 8 C 2.966731 3.871373 0.000000 9 H 4.081956 4.939478 1.121226 0.000000 10 H 2.710666 4.081948 1.125416 1.809159 0.000000 11 C 2.168635 2.167902 2.555909 3.493337 2.969966 12 H 2.384220 2.580853 3.310684 4.226922 3.440063 13 H 3.070316 2.374990 3.298643 4.088323 3.937485 14 C 2.969989 3.493333 1.519864 2.167903 2.168635 15 H 3.937489 4.088289 2.156203 2.375003 3.070322 16 H 3.440123 4.226943 2.157395 2.580838 2.384238 11 12 13 14 15 11 C 0.000000 12 H 1.121824 0.000000 13 H 1.122773 1.801689 0.000000 14 C 1.519105 2.169074 2.160149 0.000000 15 H 2.160150 2.886568 2.241864 1.122773 0.000000 16 H 2.169074 2.268701 2.886544 1.121824 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): 4.6925648 4.6752144 2.6449405 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 145.3974172487 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.108213474048E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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=4.68D-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 0.000119961 0.000098376 0.000442093 2 1 -0.000022746 -0.000054913 0.000139751 3 6 0.000120037 -0.000098251 0.000442057 4 1 -0.000022792 0.000054887 0.000139742 5 6 -0.000010687 0.000574329 -0.000614675 6 1 -0.000018432 0.000213878 -0.000319759 7 1 -0.000009025 -0.000252481 -0.000123732 8 6 -0.000010160 -0.000574335 -0.000614693 9 1 -0.000009260 0.000252471 -0.000123734 10 1 -0.000018227 -0.000213894 -0.000319760 11 6 -0.000064430 0.000070983 0.000322335 12 1 0.000067083 -0.000019999 0.000040270 13 1 -0.000061985 -0.000026901 0.000113717 14 6 -0.000064394 -0.000071061 0.000322375 15 1 -0.000062020 0.000026841 0.000113738 16 1 0.000067077 0.000020070 0.000040274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614693 RMS 0.000234072 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 = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124447749 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.72217 # 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 1.247169 0.669760 -0.253680 2 1 0 2.078749 1.267907 -0.648936 3 6 0 1.247790 -0.668603 -0.253682 4 1 0 2.079925 -1.265976 -0.648941 5 6 0 0.085460 1.398508 0.314287 6 1 0 0.176665 1.394913 1.436050 7 1 0 0.091665 2.470554 -0.015497 8 6 0 0.086755 -1.398429 0.314277 9 1 0 0.093957 -2.470469 -0.015506 10 1 0 0.177944 -1.394748 1.436041 11 6 0 -1.234095 0.758823 -0.083277 12 1 0 -2.033298 1.131660 0.610490 13 1 0 -1.506069 1.118123 -1.111873 14 6 0 -1.233386 -0.759966 -0.083305 15 1 0 -1.504991 -1.119484 -1.111922 16 1 0 -2.032262 -1.133575 0.610424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097968 0.000000 3 C 1.338363 2.144012 0.000000 4 H 2.144012 2.533884 1.097968 0.000000 5 C 1.484327 2.217669 2.438554 3.464848 0.000000 6 H 2.127678 2.825105 2.874126 3.879422 1.125471 7 H 2.152854 2.407511 3.353754 4.279730 1.121641 8 C 2.438553 3.464847 1.484327 2.217670 2.796937 9 H 3.353754 4.279730 2.152854 2.407512 3.883017 10 H 2.874124 3.879422 2.127680 2.825112 3.011505 11 C 2.488702 3.399128 2.868159 3.924604 1.519367 12 H 3.423683 4.302749 3.841000 4.924777 2.155940 13 H 2.918535 3.617688 3.393026 4.331004 2.155345 14 C 2.868152 3.924595 2.488696 3.399120 2.560555 15 H 3.392987 4.330957 2.918505 3.617656 3.302104 16 H 3.841010 4.924786 3.423685 4.302745 3.314195 6 7 8 9 10 6 H 0.000000 7 H 1.808651 0.000000 8 C 3.011514 3.883015 0.000000 9 H 4.129774 4.941024 1.121641 0.000000 10 H 2.789661 4.129765 1.125470 1.808651 0.000000 11 C 2.168688 2.166161 2.560552 3.492369 2.989991 12 H 2.373771 2.588428 3.314170 4.229944 3.457436 13 H 3.065961 2.363020 3.302125 4.079228 3.955033 14 C 2.990014 3.492365 1.519367 2.166162 2.168689 15 H 3.955037 4.079195 2.155344 2.363032 3.065967 16 H 3.457494 4.229963 2.155941 2.588413 2.373787 11 12 13 14 15 11 C 0.000000 12 H 1.122072 0.000000 13 H 1.122976 1.801301 0.000000 14 C 1.518789 2.167824 2.158594 0.000000 15 H 2.158595 2.883307 2.237608 1.122977 0.000000 16 H 2.167824 2.265236 2.883284 1.122072 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): 4.6785672 4.6758935 2.6287940 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 145.3037793992 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.109401794743E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 0.000033978 0.000106071 0.000252802 2 1 -0.000051787 -0.000045513 0.000091155 3 6 0.000034074 -0.000106034 0.000252797 4 1 -0.000051826 0.000045461 0.000091152 5 6 0.000014103 0.000337268 -0.000283446 6 1 -0.000021241 0.000116308 -0.000306560 7 1 -0.000001973 -0.000262293 -0.000026533 8 6 0.000014412 -0.000337249 -0.000283448 9 1 -0.000002219 0.000262290 -0.000026532 10 1 -0.000021129 -0.000116327 -0.000306559 11 6 -0.000007792 0.000078118 0.000172518 12 1 0.000055835 -0.000015910 0.000005177 13 1 -0.000021256 -0.000021566 0.000094884 14 6 -0.000007728 -0.000078135 0.000172523 15 1 -0.000021278 0.000021546 0.000094895 16 1 0.000055827 0.000015966 0.000005175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337268 RMS 0.000145827 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 = 0.000000488 at pt 63 Maximum DWI gradient std dev = 0.210027266 at pt 94 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 5.97166 # 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 1.249801 0.669558 -0.246129 2 1 0 2.090445 1.264749 -0.627466 3 6 0 1.250423 -0.668398 -0.246132 4 1 0 2.091618 -1.262808 -0.627470 5 6 0 0.084607 1.406853 0.301552 6 1 0 0.177034 1.434390 1.422945 7 1 0 0.089200 2.470257 -0.056395 8 6 0 0.085910 -1.406776 0.301542 9 1 0 0.091492 -2.470175 -0.056402 10 1 0 0.178350 -1.434223 1.422937 11 6 0 -1.235740 0.758681 -0.077448 12 1 0 -2.027339 1.129963 0.626181 13 1 0 -1.523294 1.116035 -1.102701 14 6 0 -1.235031 -0.759826 -0.077477 15 1 0 -1.522215 -1.117410 -1.102753 16 1 0 -2.026306 -1.131874 0.626111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098341 0.000000 3 C 1.337956 2.141988 0.000000 4 H 2.141989 2.527558 1.098341 0.000000 5 C 1.483657 2.215096 2.442489 3.466738 0.000000 6 H 2.126407 2.809645 2.891314 3.891621 1.125533 7 H 2.150700 2.405068 3.351954 4.274527 1.122040 8 C 2.442488 3.466737 1.483657 2.215097 2.813629 9 H 3.351954 4.274528 2.150701 2.405069 3.893524 10 H 2.891311 3.891620 2.126409 2.809653 3.055815 11 C 2.492852 3.409125 2.871587 3.931953 1.518909 12 H 3.422360 4.306500 3.839108 4.925729 2.154616 13 H 2.936514 3.647886 3.407553 4.353427 2.154495 14 C 2.871580 3.931944 2.492846 3.409117 2.565075 15 H 3.407511 4.353377 2.936483 3.647852 3.305429 16 H 3.839119 4.925738 3.422363 4.306496 3.317594 6 7 8 9 10 6 H 0.000000 7 H 1.808088 0.000000 8 C 3.055825 3.893521 0.000000 9 H 4.176291 4.940432 1.122040 0.000000 10 H 2.868613 4.176282 1.125533 1.808088 0.000000 11 C 2.168800 2.164578 2.565072 3.491060 3.009922 12 H 2.363635 2.596542 3.317567 4.232771 3.474900 13 H 3.061267 2.351342 3.305451 4.069788 3.972184 14 C 3.009947 3.491055 1.518909 2.164578 2.168801 15 H 3.972189 4.069752 2.154494 2.351355 3.061274 16 H 3.474962 4.232791 2.154617 2.596525 2.363652 11 12 13 14 15 11 C 0.000000 12 H 1.122307 0.000000 13 H 1.123179 1.800913 0.000000 14 C 1.518508 2.166608 2.157089 0.000000 15 H 2.157090 2.880113 2.233445 1.123179 0.000000 16 H 2.166608 2.261837 2.880088 1.122307 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 4.6648005 2.6133320 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 145.2139892008 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = -0.109916607299E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000032375 0.000112857 0.000086536 2 1 -0.000075530 -0.000038211 0.000049199 3 6 -0.000032268 -0.000112885 0.000086527 4 1 -0.000075567 0.000038141 0.000049199 5 6 0.000034621 0.000141250 0.000001126 6 1 -0.000023320 0.000030103 -0.000290485 7 1 0.000003695 -0.000265944 0.000058060 8 6 0.000034758 -0.000141200 0.000001132 9 1 0.000003449 0.000265917 0.000058053 10 1 -0.000023286 -0.000030123 -0.000290450 11 6 0.000033955 0.000083586 0.000042188 12 1 0.000045856 -0.000012714 -0.000025224 13 1 0.000013085 -0.000017160 0.000078611 14 6 0.000034039 -0.000083533 0.000042157 15 1 0.000013065 0.000017166 0.000078585 16 1 0.000045825 0.000012750 -0.000025214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290485 RMS 0.000098190 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 = 0.000000431 at pt 152 Maximum DWI gradient std dev = 0.446965250 at pt 178 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24953 NET REACTION COORDINATE UP TO THIS POINT = 6.22119 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 1.226530 0.704242 -0.280648 2 1 0 1.809799 1.220820 -1.060115 3 6 0 1.227209 -0.703150 -0.280657 4 1 0 1.811027 -1.219158 -1.060091 5 6 0 0.373012 1.419052 0.520409 6 1 0 0.048281 1.043244 1.502903 7 1 0 0.248586 2.501064 0.376668 8 6 0 0.374372 -1.418734 0.520404 9 1 0 0.250949 -2.500866 0.376702 10 1 0 0.049319 -1.043210 1.502908 11 6 0 -1.498226 0.683898 -0.254412 12 1 0 -2.016533 1.243802 0.538449 13 1 0 -1.316203 1.244085 -1.183160 14 6 0 -1.497549 -0.685215 -0.254441 15 1 0 -1.314900 -1.245185 -1.183200 16 1 0 -2.015358 -1.245702 0.538332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102100 0.000000 3 C 1.407391 2.156067 0.000000 4 H 2.156069 2.439978 1.102100 0.000000 5 C 1.371546 2.145160 2.423861 3.394999 0.000000 6 H 2.164312 3.115050 2.760588 3.846384 1.100898 7 H 2.148722 2.478055 3.414200 4.283170 1.098586 8 C 2.423816 3.394957 1.371529 2.145174 2.837787 9 H 3.414173 4.283153 2.148718 2.478102 3.924450 10 H 2.760522 3.846323 2.164294 3.115050 2.670733 11 C 2.724958 3.446807 3.058200 3.901525 2.154607 12 H 3.388142 4.146897 3.870842 4.824077 2.396031 13 H 2.751627 3.128510 3.327939 3.982747 2.405454 14 C 3.058085 3.901363 2.724943 3.446860 2.920160 15 H 3.327721 3.982471 2.751491 3.128458 3.584619 16 H 3.870767 4.823959 3.388118 4.146912 3.578484 6 7 8 9 10 6 H 0.000000 7 H 1.853042 0.000000 8 C 2.670763 3.924449 0.000000 9 H 3.724261 5.001930 1.098587 0.000000 10 H 2.086454 3.724245 1.100905 1.853039 0.000000 11 C 2.368326 2.598405 2.920278 3.687904 2.909633 12 H 2.287761 2.595698 3.578527 4.380659 3.229295 13 H 3.019451 2.541972 3.584799 4.348999 3.783031 14 C 2.909539 3.687772 2.154652 2.598495 2.368382 15 H 3.782898 4.348800 2.405416 2.542029 3.019447 16 H 3.229284 4.380620 2.396053 2.595710 2.287859 11 12 13 14 15 11 C 0.000000 12 H 1.100347 0.000000 13 H 1.099780 1.858602 0.000000 14 C 1.369113 2.149215 2.148861 0.000000 15 H 2.148864 3.106674 2.489271 1.099782 0.000000 16 H 2.149237 2.489504 3.106668 1.100345 1.858578 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): 4.3622199 3.8229686 2.4375061 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 142.0957232220 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= -0.001254 0.000000 -0.003348 Rot= 0.999997 -0.000001 0.002375 0.000000 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.110701479446 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=6.42D-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 -0.000567985 0.002708508 0.000894487 2 1 -0.000317411 -0.000177805 -0.000312735 3 6 -0.000555206 -0.002690751 0.000891224 4 1 -0.000321298 0.000176831 -0.000313748 5 6 0.010478370 0.003560862 0.003644222 6 1 -0.000614800 -0.000080382 -0.000729665 7 1 0.000349222 0.000172306 0.000215926 8 6 0.010470091 -0.003564357 0.003661879 9 1 0.000347875 -0.000171373 0.000214460 10 1 -0.000617753 0.000078966 -0.000734917 11 6 -0.010516593 -0.002899995 -0.004195860 12 1 0.000640067 0.000032534 0.000061646 13 1 0.000553504 0.000023046 0.000421006 14 6 -0.010521337 0.002880909 -0.004203386 15 1 0.000550583 -0.000020263 0.000419564 16 1 0.000642671 -0.000029036 0.000065899 ------------------------------------------------------------------- Cartesian Forces: Max 0.010521337 RMS 0.003434125 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 = 0.000016064 at pt 1 Maximum DWI gradient std dev = 0.027617974 at pt 22 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # 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 1.225472 0.708587 -0.279061 2 1 0 1.804751 1.218137 -1.066269 3 6 0 1.226155 -0.707482 -0.279065 4 1 0 1.805935 -1.216480 -1.066260 5 6 0 0.389431 1.424489 0.525462 6 1 0 0.036052 1.040413 1.494369 7 1 0 0.255805 2.504953 0.380784 8 6 0 0.390790 -1.424162 0.525465 9 1 0 0.258158 -2.504749 0.380799 10 1 0 0.037041 -1.040395 1.494360 11 6 0 -1.514345 0.678568 -0.260814 12 1 0 -2.007481 1.246498 0.541937 13 1 0 -1.306075 1.246629 -1.178925 14 6 0 -1.513678 -0.679909 -0.260850 15 1 0 -1.304813 -1.247713 -1.178983 16 1 0 -2.006275 -1.248370 0.541858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102226 0.000000 3 C 1.416069 2.159276 0.000000 4 H 2.159283 2.434618 1.102225 0.000000 5 C 1.363356 2.139935 2.427482 3.393344 0.000000 6 H 2.160992 3.117170 2.759810 3.844851 1.100532 7 H 2.145363 2.479736 3.420046 4.283212 1.098267 8 C 2.427463 3.393324 1.363354 2.139943 2.848651 9 H 3.420035 4.283204 2.145369 2.479764 3.934091 10 H 2.759770 3.844813 2.160986 3.117173 2.671815 11 C 2.740043 3.457788 3.071125 3.906944 2.190661 12 H 3.378664 4.137662 3.866327 4.816088 2.403568 13 H 2.740068 3.112996 3.322723 3.970416 2.410667 14 C 3.071026 3.906822 2.740033 3.457807 2.944250 15 H 3.322546 3.970203 2.739982 3.112947 3.593920 16 H 3.866236 4.815979 3.378621 4.137633 3.589408 6 7 8 9 10 6 H 0.000000 7 H 1.852900 0.000000 8 C 2.671843 3.934094 0.000000 9 H 3.722572 5.009703 1.098266 0.000000 10 H 2.080809 3.722553 1.100533 1.852901 0.000000 11 C 2.369669 2.623121 2.944359 3.699587 2.905559 12 H 2.263984 2.594637 3.589485 4.385310 3.212019 13 H 2.998388 2.540776 3.594081 4.353436 3.765753 14 C 2.905506 3.699475 2.190708 2.623196 2.369693 15 H 3.765668 4.353264 2.410674 2.540855 2.998386 16 H 3.211994 4.385246 2.403559 2.594627 2.263992 11 12 13 14 15 11 C 0.000000 12 H 1.100063 0.000000 13 H 1.099544 1.858316 0.000000 14 C 1.358477 2.144611 2.144181 0.000000 15 H 2.144177 3.110691 2.494342 1.099543 0.000000 16 H 2.144613 2.494868 3.110690 1.100063 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): 4.3434904 3.7829301 2.4180571 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 141.9498498065 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= 0.000369 0.000001 -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=895124. 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) = 0.108370366949 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.44D-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 -0.000566280 0.003601255 0.001170765 2 1 -0.000426990 -0.000256206 -0.000492641 3 6 -0.000565947 -0.003598722 0.001174161 4 1 -0.000428162 0.000256039 -0.000492755 5 6 0.016280007 0.005901850 0.005812589 6 1 -0.000874936 -0.000108002 -0.000908592 7 1 0.000743982 0.000370803 0.000421069 8 6 0.016282380 -0.005886406 0.005812712 9 1 0.000744412 -0.000370094 0.000420638 10 1 -0.000875710 0.000106507 -0.000909188 11 6 -0.016619370 -0.003993716 -0.006612941 12 1 0.000735792 0.000119509 0.000126799 13 1 0.000730000 0.000094825 0.000482129 14 6 -0.016624759 0.003975581 -0.006613104 15 1 0.000728967 -0.000094722 0.000481380 16 1 0.000736614 -0.000118502 0.000126979 ------------------------------------------------------------------- Cartesian Forces: Max 0.016624759 RMS 0.005355960 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 = 0.000017167 at pt 67 Maximum DWI gradient std dev = 0.020487817 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49877 # 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 1.224926 0.712173 -0.277875 2 1 0 1.800288 1.215376 -1.072203 3 6 0 1.225610 -0.711066 -0.277877 4 1 0 1.801462 -1.213722 -1.072195 5 6 0 0.405736 1.430431 0.531057 6 1 0 0.025712 1.038750 1.486383 7 1 0 0.265995 2.509830 0.386236 8 6 0 0.407097 -1.430088 0.531059 9 1 0 0.268355 -2.509616 0.386247 10 1 0 0.026693 -1.038747 1.486373 11 6 0 -1.530951 0.674443 -0.267385 12 1 0 -2.000845 1.248865 0.544300 13 1 0 -1.297995 1.248815 -1.175325 14 6 0 -1.530289 -0.675802 -0.267421 15 1 0 -1.296742 -1.249895 -1.175385 16 1 0 -1.999633 -1.250729 0.544223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102367 0.000000 3 C 1.423239 2.161571 0.000000 4 H 2.161576 2.429099 1.102366 0.000000 5 C 1.356959 2.135759 2.431579 3.392641 0.000000 6 H 2.158095 3.118763 2.759389 3.843598 1.100218 7 H 2.142933 2.481272 3.425796 4.283634 1.097999 8 C 2.431564 3.392627 1.356958 2.135765 2.860520 9 H 3.425787 4.283628 2.142937 2.481293 3.945100 10 H 2.759358 3.843569 2.158090 3.118764 2.674536 11 C 2.756156 3.469510 3.085187 3.913805 2.227058 12 H 3.371885 4.130716 3.863588 4.809878 2.413456 13 H 2.731031 3.100179 3.318905 3.959970 2.418144 14 C 3.085092 3.913691 2.756145 3.469523 2.970181 15 H 3.318741 3.959773 2.730955 3.100133 3.604791 16 H 3.863497 4.809772 3.371836 4.130678 3.602026 6 7 8 9 10 6 H 0.000000 7 H 1.852602 0.000000 8 C 2.674559 3.945103 0.000000 9 H 3.722913 5.019446 1.097998 0.000000 10 H 2.077498 3.722897 1.100218 1.852602 0.000000 11 C 2.373104 2.650450 2.970285 3.715235 2.904642 12 H 2.244682 2.598765 3.602103 4.393225 3.198684 13 H 2.980103 2.544542 3.604942 4.360937 3.751317 14 C 2.904592 3.715125 2.227102 2.650524 2.373124 15 H 3.751238 4.360772 2.418158 2.544626 2.980104 16 H 3.198656 4.393157 2.413439 2.598754 2.244678 11 12 13 14 15 11 C 0.000000 12 H 1.099815 0.000000 13 H 1.099330 1.857715 0.000000 14 C 1.350245 2.141181 2.140655 0.000000 15 H 2.140652 3.113981 2.498711 1.099330 0.000000 16 H 2.141181 2.499594 3.113979 1.099814 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): 4.3217800 3.7393323 2.3966565 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 141.7679958990 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.105383937908 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=5.06D-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=8.11D-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 -0.000157939 0.003358008 0.000961786 2 1 -0.000404836 -0.000283959 -0.000531606 3 6 -0.000157236 -0.003355608 0.000963736 4 1 -0.000405657 0.000283671 -0.000531633 5 6 0.018316112 0.007124761 0.006978354 6 1 -0.000796782 -0.000019080 -0.000885016 7 1 0.001161561 0.000527890 0.000613662 8 6 0.018319176 -0.007107473 0.006977878 9 1 0.001162236 -0.000526847 0.000613364 10 1 -0.000797305 0.000017910 -0.000885043 11 6 -0.019251181 -0.003403289 -0.007618730 12 1 0.000527628 0.000133889 0.000060256 13 1 0.000605931 0.000102590 0.000420794 14 6 -0.019254961 0.003383151 -0.007618888 15 1 0.000605209 -0.000102259 0.000420572 16 1 0.000528045 -0.000133353 0.000060515 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254961 RMS 0.006096910 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 = 0.000012529 at pt 45 Maximum DWI gradient std dev = 0.012447698 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74811 # 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 1.224852 0.715039 -0.277046 2 1 0 1.796620 1.212603 -1.077717 3 6 0 1.225537 -0.713930 -0.277046 4 1 0 1.797787 -1.210951 -1.077709 5 6 0 0.421841 1.436739 0.537057 6 1 0 0.017743 1.038482 1.479362 7 1 0 0.279796 2.515751 0.393237 8 6 0 0.423204 -1.436382 0.537058 9 1 0 0.282164 -2.515525 0.393245 10 1 0 0.018720 -1.038491 1.479352 11 6 0 -1.547917 0.671451 -0.274060 12 1 0 -1.997342 1.250878 0.545291 13 1 0 -1.292527 1.250622 -1.172626 14 6 0 -1.547258 -0.672828 -0.274095 15 1 0 -1.291279 -1.251698 -1.172687 16 1 0 -1.996127 -1.252740 0.545217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102526 0.000000 3 C 1.428969 2.163039 0.000000 4 H 2.163043 2.423554 1.102525 0.000000 5 C 1.352199 2.132546 2.435995 3.392781 0.000000 6 H 2.155620 3.119836 2.759471 3.842801 1.099928 7 H 2.141255 2.482470 3.431405 4.284424 1.097783 8 C 2.435983 3.392770 1.352198 2.132550 2.873121 9 H 3.431398 4.284419 2.141259 2.482486 3.957346 10 H 2.759448 3.842779 2.155616 3.119837 2.679028 11 C 2.773114 3.482046 3.100216 3.922121 2.263520 12 H 3.368368 4.126715 3.863115 4.806011 2.426326 13 H 2.725089 3.090839 3.316953 3.952011 2.428314 14 C 3.100126 3.922012 2.773101 3.482054 2.997598 15 H 3.316797 3.951825 2.725019 3.090794 3.617416 16 H 3.863027 4.805909 3.368315 4.126672 3.616619 6 7 8 9 10 6 H 0.000000 7 H 1.852205 0.000000 8 C 2.679046 3.957348 0.000000 9 H 3.725659 5.031276 1.097782 0.000000 10 H 2.076973 3.725646 1.099928 1.852204 0.000000 11 C 2.379179 2.680907 2.997698 3.735145 2.907354 12 H 2.231181 2.609288 3.616695 4.405117 3.190327 13 H 2.965611 2.554344 3.617560 4.372124 3.740641 14 C 2.907306 3.735036 2.263561 2.680981 2.379196 15 H 3.740565 4.371963 2.428331 2.554432 2.965614 16 H 3.190297 4.405048 2.426304 2.609277 2.231170 11 12 13 14 15 11 C 0.000000 12 H 1.099570 0.000000 13 H 1.099129 1.856880 0.000000 14 C 1.344280 2.138836 2.138202 0.000000 15 H 2.138200 3.116547 2.502320 1.099128 0.000000 16 H 2.138836 2.503619 3.116546 1.099570 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): 4.2976054 3.6925422 2.3735358 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 141.5502283849 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.102230778367 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=9.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=9.14D-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 0.000278482 0.002662501 0.000656111 2 1 -0.000318997 -0.000277316 -0.000486098 3 6 0.000278798 -0.002660350 0.000657397 4 1 -0.000319615 0.000277066 -0.000486069 5 6 0.018076473 0.007377269 0.007238061 6 1 -0.000571190 0.000107852 -0.000742484 7 1 0.001519745 0.000625689 0.000761186 8 6 0.018079990 -0.007360000 0.007237348 9 1 0.001520503 -0.000624294 0.000760973 10 1 -0.000571419 -0.000108729 -0.000742462 11 6 -0.019519092 -0.002382714 -0.007676417 12 1 0.000191733 0.000120156 -0.000049764 13 1 0.000342307 0.000084120 0.000299146 14 6 -0.019521553 0.002362728 -0.007676311 15 1 0.000341836 -0.000083995 0.000299000 16 1 0.000192001 -0.000119984 -0.000049616 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521553 RMS 0.006094901 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= -0.0027798661 Current lowest Hessian eigenvalue = 0.0001580007 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007654 at pt 34 Maximum DWI gradient std dev = 0.009332780 at pt 47 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.99745 # 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 1.225161 0.717279 -0.276479 2 1 0 1.793849 1.209871 -1.082645 3 6 0 1.225846 -0.716168 -0.276478 4 1 0 1.795010 -1.208222 -1.082637 5 6 0 0.437680 1.443210 0.543268 6 1 0 0.012209 1.039662 1.473524 7 1 0 0.297422 2.522601 0.401785 8 6 0 0.439047 -1.442837 0.543268 9 1 0 0.299798 -2.522359 0.401792 10 1 0 0.013184 -1.039679 1.473514 11 6 0 -1.565075 0.669361 -0.280758 12 1 0 -1.997232 1.252555 0.544873 13 1 0 -1.289936 1.252067 -1.170946 14 6 0 -1.564418 -0.670755 -0.280793 15 1 0 -1.288692 -1.253142 -1.171009 16 1 0 -1.996014 -1.254417 0.544801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102705 0.000000 3 C 1.433447 2.163830 0.000000 4 H 2.163833 2.418093 1.102705 0.000000 5 C 1.348735 2.130079 2.440513 3.393524 0.000000 6 H 2.153530 3.120451 2.760138 3.842567 1.099660 7 H 2.140077 2.483162 3.436807 4.285478 1.097622 8 C 2.440505 3.393515 1.348734 2.130082 2.886048 9 H 3.436801 4.285474 2.140080 2.483173 3.970487 10 H 2.760121 3.842551 2.153527 3.120452 2.685199 11 C 2.790651 3.495361 3.115919 3.931730 2.299758 12 H 3.368228 4.125887 3.865064 4.804718 2.442365 13 H 2.722459 3.085338 3.317105 3.946861 2.441254 14 C 3.115832 3.931626 2.790637 3.495366 3.025942 15 H 3.316956 3.946682 2.722393 3.085295 3.631724 16 H 3.864978 4.804618 3.368173 4.125840 3.633189 6 7 8 9 10 6 H 0.000000 7 H 1.851777 0.000000 8 C 2.685213 3.970489 0.000000 9 H 3.730860 5.044961 1.097622 0.000000 10 H 2.079342 3.730849 1.099660 1.851777 0.000000 11 C 2.387981 2.714638 3.026038 3.759083 2.913621 12 H 2.223863 2.626581 3.633263 4.421176 3.187238 13 H 2.955320 2.570496 3.631862 4.387146 3.734085 14 C 2.913573 3.758975 2.299796 2.714712 2.387996 15 H 3.734012 4.386989 2.441273 2.570586 2.955325 16 H 3.187207 4.421105 2.442340 2.626572 2.223847 11 12 13 14 15 11 C 0.000000 12 H 1.099337 0.000000 13 H 1.098946 1.855884 0.000000 14 C 1.340117 2.137330 2.136576 0.000000 15 H 2.136575 3.118461 2.505209 1.098946 0.000000 16 H 2.137329 2.506973 3.118460 1.099337 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): 4.2719775 3.6433697 2.3491689 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 141.3023601971 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.991858709310E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=4.05D-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 0.000587728 0.001938229 0.000420671 2 1 -0.000212487 -0.000251062 -0.000398135 3 6 0.000587680 -0.001936256 0.000421497 4 1 -0.000212971 0.000250890 -0.000398093 5 6 0.016677574 0.006964801 0.006858746 6 1 -0.000329748 0.000223091 -0.000564000 7 1 0.001768077 0.000656313 0.000847211 8 6 0.016681163 -0.006948786 0.006858015 9 1 0.001768813 -0.000654664 0.000847052 10 1 -0.000329784 -0.000223657 -0.000563966 11 6 -0.018416112 -0.001507213 -0.007180440 12 1 -0.000138336 0.000097103 -0.000152526 13 1 0.000062291 0.000059453 0.000168394 14 6 -0.018417693 0.001488571 -0.007180289 15 1 0.000061963 -0.000059551 0.000168295 16 1 -0.000138160 -0.000097261 -0.000152432 ------------------------------------------------------------------- Cartesian Forces: Max 0.018417693 RMS 0.005686244 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 = 0.000004240 at pt 34 Maximum DWI gradient std dev = 0.007198929 at pt 47 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24680 # 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 1.225766 0.719009 -0.276078 2 1 0 1.792054 1.207230 -1.086846 3 6 0 1.226451 -0.717896 -0.276076 4 1 0 1.793210 -1.205582 -1.086837 5 6 0 0.453217 1.449656 0.549511 6 1 0 0.008872 1.042211 1.468888 7 1 0 0.318753 2.530157 0.411728 8 6 0 0.454588 -1.449269 0.549511 9 1 0 0.321136 -2.529895 0.411733 10 1 0 0.009847 -1.042233 1.468878 11 6 0 -1.582287 0.667917 -0.287405 12 1 0 -2.000438 1.253923 0.543147 13 1 0 -1.290204 1.253188 -1.170286 14 6 0 -1.581632 -0.669329 -0.287441 15 1 0 -1.288962 -1.254264 -1.170349 16 1 0 -1.999218 -1.255788 0.543076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102899 0.000000 3 C 1.436905 2.164108 0.000000 4 H 2.164110 2.412812 1.102899 0.000000 5 C 1.346207 2.128125 2.444948 3.394629 0.000000 6 H 2.151789 3.120696 2.761408 3.842937 1.099413 7 H 2.139161 2.483240 3.441924 4.286662 1.097519 8 C 2.444942 3.394623 1.346207 2.128128 2.898925 9 H 3.441920 4.286659 2.139162 2.483248 3.984126 10 H 2.761395 3.842925 2.151786 3.120697 2.692829 11 C 2.808541 3.509436 3.132031 3.942470 2.335556 12 H 3.371299 4.128203 3.869368 4.806015 2.461459 13 H 2.723060 3.083729 3.319387 3.944611 2.456790 14 C 3.131947 3.942369 2.808525 3.509439 3.054701 15 H 3.319244 3.944437 2.722998 3.083688 3.647505 16 H 3.869283 4.805917 3.371242 4.128153 3.651563 6 7 8 9 10 6 H 0.000000 7 H 1.851377 0.000000 8 C 2.692840 3.984127 0.000000 9 H 3.738319 5.060053 1.097518 0.000000 10 H 2.084444 3.738310 1.099413 1.851377 0.000000 11 C 2.399260 2.751487 3.054794 3.786532 2.923019 12 H 2.222419 2.650414 3.651635 4.441200 3.189131 13 H 2.949127 2.592713 3.647639 4.405783 3.731525 14 C 2.922971 3.786424 2.335591 2.751559 2.399275 15 H 3.731453 4.405629 2.456809 2.592805 2.949133 16 H 3.189099 4.441128 2.461430 2.650405 2.222400 11 12 13 14 15 11 C 0.000000 12 H 1.099123 0.000000 13 H 1.098787 1.854801 0.000000 14 C 1.337246 2.136392 2.135513 0.000000 15 H 2.135512 3.119819 2.507452 1.098787 0.000000 16 H 2.136392 2.509711 3.119819 1.099122 1.854802 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): 4.2459086 3.5926499 2.3240267 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 141.0319259230 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.963842372825E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000762655 0.001345807 0.000281492 2 1 -0.000108737 -0.000216138 -0.000297882 3 6 0.000762364 -0.001344027 0.000281991 4 1 -0.000109121 0.000216053 -0.000297848 5 6 0.014805247 0.006193501 0.006126795 6 1 -0.000139538 0.000302824 -0.000402706 7 1 0.001886834 0.000626348 0.000870193 8 6 0.014808652 -0.006179247 0.006126149 9 1 0.001887486 -0.000624567 0.000870072 10 1 -0.000139443 -0.000303139 -0.000402681 11 6 -0.016649539 -0.000915009 -0.006413080 12 1 -0.000392518 0.000073823 -0.000222965 13 1 -0.000165520 0.000037967 0.000058205 14 6 -0.016650656 0.000898281 -0.006412966 15 1 -0.000165761 -0.000038248 0.000058135 16 1 -0.000392405 -0.000074228 -0.000222905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650656 RMS 0.005091115 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 = 0.000002101 at pt 34 Maximum DWI gradient std dev = 0.005662701 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.49618 # 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 1.226611 0.720338 -0.275767 2 1 0 1.791293 1.204714 -1.090231 3 6 0 1.227295 -0.719224 -0.275765 4 1 0 1.792445 -1.203066 -1.090222 5 6 0 0.468448 1.455940 0.555656 6 1 0 0.007294 1.045939 1.465295 7 1 0 0.343364 2.538129 0.422798 8 6 0 0.469822 -1.455537 0.555656 9 1 0 0.345756 -2.537844 0.422801 10 1 0 0.008270 -1.045965 1.465286 11 6 0 -1.599474 0.666905 -0.293946 12 1 0 -2.006629 1.255013 0.540323 13 1 0 -1.293074 1.254038 -1.170547 14 6 0 -1.598820 -0.668334 -0.293981 15 1 0 -1.291835 -1.255119 -1.170611 16 1 0 -2.005407 -1.256885 0.540252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103103 0.000000 3 C 1.439562 2.164020 0.000000 4 H 2.164021 2.407780 1.103103 0.000000 5 C 1.344316 2.126494 2.449173 3.395908 0.000000 6 H 2.150360 3.120669 2.763240 3.843885 1.099185 7 H 2.138336 2.482690 3.446689 4.287843 1.097465 8 C 2.449168 3.395904 1.344316 2.126496 2.911478 9 H 3.446687 4.287841 2.138337 2.482695 3.997876 10 H 2.763231 3.843877 2.150358 3.120670 2.701614 11 C 2.826648 3.524288 3.148381 3.954233 2.370802 12 H 3.377235 4.133455 3.875807 4.809760 2.483267 13 H 2.726587 3.085807 3.323651 3.945154 2.474571 14 C 3.148300 3.954135 2.826632 3.524289 3.083507 15 H 3.323513 3.944986 2.726527 3.085766 3.664483 16 H 3.875724 4.809665 3.377178 4.133403 3.671460 6 7 8 9 10 6 H 0.000000 7 H 1.851047 0.000000 8 C 2.701622 3.997876 0.000000 9 H 3.747645 5.075973 1.097465 0.000000 10 H 2.091903 3.747638 1.099185 1.851047 0.000000 11 C 2.412529 2.791025 3.083597 3.816812 2.934903 12 H 2.226021 2.680049 3.671530 4.464671 3.195289 13 H 2.946511 2.620223 3.664612 4.427515 3.732442 14 C 2.934856 3.816707 2.370833 2.791096 2.412543 15 H 3.732372 4.427364 2.474591 2.620315 2.946519 16 H 3.195257 4.464600 2.483236 2.680041 2.225999 11 12 13 14 15 11 C 0.000000 12 H 1.098932 0.000000 13 H 1.098653 1.853710 0.000000 14 C 1.335238 2.135799 2.134798 0.000000 15 H 2.134797 3.120736 2.509157 1.098652 0.000000 16 H 2.135798 2.511899 3.120736 1.098932 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): 4.2202241 3.5410679 2.2984851 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 140.7462290054 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.938807781905E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000851815 0.000909460 0.000212310 2 1 -0.000018972 -0.000179908 -0.000203927 3 6 0.000851414 -0.000907874 0.000212572 4 1 -0.000019279 0.000179902 -0.000203907 5 6 0.012837775 0.005294617 0.005265952 6 1 -0.000016869 0.000342710 -0.000281574 7 1 0.001882650 0.000551683 0.000839761 8 6 0.012840850 -0.005282238 0.005265424 9 1 0.001883184 -0.000549890 0.000839669 10 1 -0.000016694 -0.000342848 -0.000281562 11 6 -0.014666954 -0.000556195 -0.005555443 12 1 -0.000552126 0.000053443 -0.000256914 13 1 -0.000318341 0.000022215 -0.000020020 14 6 -0.014667864 0.000541538 -0.005555394 15 1 -0.000318530 -0.000022616 -0.000020072 16 1 -0.000552059 -0.000053999 -0.000256876 ------------------------------------------------------------------- Cartesian Forces: Max 0.014667864 RMS 0.004442865 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 = 0.000000820 at pt 34 Maximum DWI gradient std dev = 0.004648219 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74558 # 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 1.227683 0.721359 -0.275493 2 1 0 1.791607 1.202338 -1.092772 3 6 0 1.228367 -0.720243 -0.275491 4 1 0 1.792755 -1.200690 -1.092762 5 6 0 0.483393 1.461974 0.561626 6 1 0 0.006976 1.050600 1.462485 7 1 0 0.370615 2.546209 0.434665 8 6 0 0.484770 -1.461557 0.561625 9 1 0 0.373015 -2.545898 0.434667 10 1 0 0.007955 -1.050627 1.462476 11 6 0 -1.616620 0.666169 -0.300342 12 1 0 -2.015358 1.255860 0.536655 13 1 0 -1.298166 1.254676 -1.171572 14 6 0 -1.615967 -0.667615 -0.300378 15 1 0 -1.296929 -1.255762 -1.171637 16 1 0 -2.014135 -1.257740 0.536584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103311 0.000000 3 C 1.441602 2.163678 0.000000 4 H 2.163679 2.403028 1.103311 0.000000 5 C 1.342850 2.125057 2.453125 3.397236 0.000000 6 H 2.149208 3.120460 2.765545 3.845335 1.098977 7 H 2.137514 2.481586 3.451052 4.288912 1.097452 8 C 2.453122 3.397232 1.342850 2.125058 2.923532 9 H 3.451050 4.288909 2.137514 2.481589 4.011401 10 H 2.765539 3.845330 2.149207 3.120460 2.711225 11 C 2.844947 3.539976 3.164918 3.966980 2.405483 12 H 3.385645 4.141362 3.884111 4.815741 2.507362 13 H 2.732636 3.091220 3.329660 3.948268 2.494173 14 C 3.164840 3.966884 2.844930 3.539975 3.112156 15 H 3.329526 3.948104 2.732577 3.091181 3.682368 16 H 3.884030 4.815648 3.385586 4.141309 3.692577 6 7 8 9 10 6 H 0.000000 7 H 1.850809 0.000000 8 C 2.711230 4.011401 0.000000 9 H 3.758349 5.092107 1.097452 0.000000 10 H 2.101227 3.758344 1.098977 1.850809 0.000000 11 C 2.427223 2.832647 3.112242 3.849189 2.948586 12 H 2.233636 2.714456 3.692644 4.490889 3.204813 13 H 2.946744 2.651958 3.682493 4.451652 3.736119 14 C 2.948541 3.849085 2.405512 2.832716 2.427236 15 H 3.736050 4.451504 2.494193 2.652050 2.946752 16 H 3.204780 4.490819 2.507329 2.714447 2.233611 11 12 13 14 15 11 C 0.000000 12 H 1.098768 0.000000 13 H 1.098542 1.852675 0.000000 14 C 1.333784 2.135391 2.134287 0.000000 15 H 2.134286 3.121321 2.510438 1.098542 0.000000 16 H 2.135391 2.513601 3.121321 1.098768 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): 4.1955053 3.4890710 2.2727862 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 140.4511455073 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.916872871595E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000905528 0.000605808 0.000184785 2 1 0.000052355 -0.000146658 -0.000125546 3 6 0.000905111 -0.000604389 0.000184881 4 1 0.000052108 0.000146717 -0.000125542 5 6 0.010964020 0.004406461 0.004412157 6 1 0.000049981 0.000349032 -0.000201496 7 1 0.001779057 0.000451852 0.000770857 8 6 0.010966703 -0.004395870 0.004411743 9 1 0.001779462 -0.000450148 0.000770788 10 1 0.000050198 -0.000349058 -0.000201494 11 6 -0.012721280 -0.000347351 -0.004712156 12 1 -0.000628986 0.000036694 -0.000261423 13 1 -0.000401524 0.000011636 -0.000066972 14 6 -0.012722095 0.000334690 -0.004712168 15 1 -0.000401682 -0.000012096 -0.000067014 16 1 -0.000628955 -0.000037319 -0.000261400 ------------------------------------------------------------------- Cartesian Forces: Max 0.012722095 RMS 0.003814754 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 = 0.000000079 at pt 34 Maximum DWI gradient std dev = 0.004178458 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99501 # 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 1.229018 0.722147 -0.275213 2 1 0 1.793018 1.200102 -1.094493 3 6 0 1.229702 -0.721028 -0.275211 4 1 0 1.794161 -1.198452 -1.094484 5 6 0 0.498086 1.467710 0.567378 6 1 0 0.007500 1.055936 1.460185 7 1 0 0.399745 2.554112 0.446983 8 6 0 0.499467 -1.467279 0.567377 9 1 0 0.402151 -2.553774 0.446984 10 1 0 0.008483 -1.055964 1.460176 11 6 0 -1.633767 0.665610 -0.306577 12 1 0 -2.026197 1.256492 0.532379 13 1 0 -1.305083 1.255151 -1.173183 14 6 0 -1.633115 -0.667073 -0.306612 15 1 0 -1.303848 -1.256245 -1.173248 16 1 0 -2.024974 -1.258383 0.532309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103520 0.000000 3 C 1.443175 2.163166 0.000000 4 H 2.163167 2.398554 1.103520 0.000000 5 C 1.341673 2.123742 2.456785 3.398532 0.000000 6 H 2.148285 3.120134 2.768209 3.847175 1.098788 7 H 2.136670 2.480061 3.454988 4.289785 1.097468 8 C 2.456784 3.398529 1.341673 2.123742 2.934989 9 H 3.454986 4.289783 2.136670 2.480063 4.024429 10 H 2.768205 3.847172 2.148285 3.120134 2.721347 11 C 2.863515 3.556592 3.181698 3.980731 2.439664 12 H 3.396197 4.151661 3.894055 4.823751 2.533346 13 H 2.740823 3.099589 3.337180 3.953692 2.515185 14 C 3.181623 3.980639 2.863498 3.556590 3.140569 15 H 3.337051 3.953533 2.740767 3.099550 3.700902 16 H 3.893977 4.823659 3.396138 4.151607 3.714653 6 7 8 9 10 6 H 0.000000 7 H 1.850667 0.000000 8 C 2.721351 4.024428 0.000000 9 H 3.769924 5.107886 1.097468 0.000000 10 H 2.111900 3.769920 1.098788 1.850666 0.000000 11 C 2.442859 2.875667 3.140652 3.882943 2.963480 12 H 2.244320 2.752508 3.714718 4.519103 3.216859 13 H 2.949100 2.686759 3.701023 4.477443 3.741829 14 C 2.963436 3.882842 2.439691 2.875735 2.442871 15 H 3.741762 4.477298 2.515205 2.686851 2.949109 16 H 3.216827 4.519033 2.533312 2.752499 2.244294 11 12 13 14 15 11 C 0.000000 12 H 1.098631 0.000000 13 H 1.098452 1.851742 0.000000 14 C 1.332683 2.135070 2.133892 0.000000 15 H 2.133891 3.121666 2.511396 1.098452 0.000000 16 H 2.135070 2.514876 3.121666 1.098631 1.851742 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): 4.1721314 3.4368650 2.2470453 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 140.1507385248 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.897930038834E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=6.84D-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 0.000958265 0.000401677 0.000181687 2 1 0.000104473 -0.000118236 -0.000065631 3 6 0.000957885 -0.000400375 0.000181674 4 1 0.000104273 0.000118343 -0.000065640 5 6 0.009263766 0.003593764 0.003629864 6 1 0.000081468 0.000331622 -0.000152334 7 1 0.001606738 0.000345094 0.000678690 8 6 0.009266039 -0.003584796 0.003629547 9 1 0.001607019 -0.000343552 0.000678640 10 1 0.000081700 -0.000331583 -0.000152337 11 6 -0.010936573 -0.000224821 -0.003935912 12 1 -0.000646425 0.000023612 -0.000246923 13 1 -0.000432368 0.000004814 -0.000089203 14 6 -0.010937331 0.000213973 -0.003935971 15 1 -0.000432506 -0.000005289 -0.000089240 16 1 -0.000646423 -0.000024249 -0.000246911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010937331 RMS 0.003241458 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004262653 at pt 72 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24445 # 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 1.230699 0.722760 -0.274891 2 1 0 1.795527 1.197994 -1.095458 3 6 0 1.231382 -0.721639 -0.274889 4 1 0 1.796667 -1.196343 -1.095449 5 6 0 0.512559 1.473112 0.572888 6 1 0 0.008602 1.061704 1.458176 7 1 0 0.429952 2.561600 0.459411 8 6 0 0.513944 -1.472667 0.572886 9 1 0 0.432364 -2.561232 0.459411 10 1 0 0.009589 -1.061732 1.458167 11 6 0 -1.650997 0.665165 -0.312638 12 1 0 -2.038811 1.256938 0.527688 13 1 0 -1.313493 1.255503 -1.175211 14 6 0 -1.650346 -0.666646 -0.312674 15 1 0 -1.312260 -1.256606 -1.175277 16 1 0 -2.037588 -1.258842 0.527618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103725 0.000000 3 C 1.444399 2.162542 0.000000 4 H 2.162542 2.394337 1.103725 0.000000 5 C 1.340703 2.122517 2.460156 3.399746 0.000000 6 H 2.147540 3.119731 2.771105 3.849280 1.098619 7 H 2.135820 2.478272 3.458489 4.290411 1.097500 8 C 2.460155 3.399744 1.340703 2.122517 2.945779 9 H 3.458488 4.290410 2.135820 2.478273 4.036736 10 H 2.771103 3.849278 2.147540 3.119731 2.731690 11 C 2.882519 3.574247 3.198869 3.995547 2.473441 12 H 3.408692 4.164160 3.905518 4.833638 2.560911 13 H 2.750873 3.110574 3.346052 3.961187 2.537256 14 C 3.198796 3.995457 2.882501 3.574244 3.168745 15 H 3.345927 3.961032 2.750819 3.110536 3.719867 16 H 3.905441 4.833549 3.408632 4.164105 3.737496 6 7 8 9 10 6 H 0.000000 7 H 1.850609 0.000000 8 C 2.731693 4.036736 0.000000 9 H 3.781901 5.122832 1.097500 0.000000 10 H 2.123437 3.781898 1.098619 1.850609 0.000000 11 C 2.459125 2.919395 3.168824 3.917409 2.979173 12 H 2.257394 2.793133 3.737559 4.548603 3.230784 13 H 2.953002 2.723504 3.719984 4.504162 3.748974 14 C 2.979130 3.917310 2.473467 2.919461 2.459137 15 H 3.748909 4.504021 2.537277 2.723594 2.953013 16 H 3.230754 4.548536 2.560876 2.793123 2.257368 11 12 13 14 15 11 C 0.000000 12 H 1.098518 0.000000 13 H 1.098381 1.850933 0.000000 14 C 1.331811 2.134780 2.133564 0.000000 15 H 2.133564 3.121838 2.512110 1.098380 0.000000 16 H 2.134780 2.515781 3.121838 1.098518 1.850933 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): 4.1503589 3.3844613 2.2212823 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 139.8474223803 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.881755346238E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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=6.65D-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 0.001027159 0.000266860 0.000194026 2 1 0.000138915 -0.000094796 -0.000023208 3 6 0.001026836 -0.000265615 0.000193948 4 1 0.000138753 0.000094933 -0.000023225 5 6 0.007759367 0.002877185 0.002940278 6 1 0.000095175 0.000299616 -0.000121908 7 1 0.001395957 0.000245324 0.000575928 8 6 0.007761237 -0.002869654 0.002940035 9 1 0.001396131 -0.000243983 0.000575891 10 1 0.000095403 -0.000299539 -0.000121913 11 6 -0.009360507 -0.000150055 -0.003247733 12 1 -0.000627157 0.000014007 -0.000222595 13 1 -0.000429381 0.000000487 -0.000094539 14 6 -0.009361206 0.000140797 -0.003247823 15 1 -0.000429504 -0.000000947 -0.000094572 16 1 -0.000627177 -0.000014621 -0.000222591 ------------------------------------------------------------------- Cartesian Forces: Max 0.009361206 RMS 0.002735575 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004766782 at pt 72 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.49390 # 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 1.232855 0.723242 -0.274485 2 1 0 1.799126 1.196008 -1.095752 3 6 0 1.233538 -0.722119 -0.274483 4 1 0 1.800263 -1.194352 -1.095743 5 6 0 0.526826 1.478144 0.578127 6 1 0 0.010177 1.067680 1.456321 7 1 0 0.460441 2.568482 0.471615 8 6 0 0.528214 -1.477685 0.578124 9 1 0 0.462858 -2.568085 0.471615 10 1 0 0.011168 -1.067706 1.456312 11 6 0 -1.668414 0.664798 -0.318516 12 1 0 -2.052986 1.257228 0.522718 13 1 0 -1.323152 1.255762 -1.177511 14 6 0 -1.667765 -0.666295 -0.318552 15 1 0 -1.321922 -1.256876 -1.177577 16 1 0 -2.051764 -1.259145 0.522648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103924 0.000000 3 C 1.445362 2.161847 0.000000 4 H 2.161848 2.390360 1.103924 0.000000 5 C 1.339888 2.121372 2.463239 3.400841 0.000000 6 H 2.146921 3.119276 2.774109 3.851523 1.098468 7 H 2.134994 2.476369 3.461560 4.290764 1.097537 8 C 2.463238 3.400840 1.339888 2.121372 2.955829 9 H 3.461560 4.290763 2.134994 2.476369 4.048136 10 H 2.774108 3.851522 2.146921 3.119276 2.741982 11 C 2.902192 3.593065 3.216645 4.011514 2.506907 12 H 3.423073 4.178751 3.918493 4.845326 2.589847 13 H 2.762645 3.123920 3.356209 3.970575 2.560105 14 C 3.216575 4.011427 2.902175 3.593061 3.196699 15 H 3.356089 3.970425 2.762593 3.123883 3.739078 16 H 3.918418 4.845240 3.423014 4.178696 3.760978 6 7 8 9 10 6 H 0.000000 7 H 1.850618 0.000000 8 C 2.741984 4.048135 0.000000 9 H 3.793857 5.136567 1.097537 0.000000 10 H 2.135387 3.793855 1.098468 1.850618 0.000000 11 C 2.475890 2.963164 3.196775 3.951982 2.995427 12 H 2.272484 2.835368 3.761038 4.578766 3.246174 13 H 2.958076 2.761168 3.739190 4.531143 3.757118 14 C 2.995386 3.951887 2.506932 2.963229 2.475902 15 H 3.757056 4.531006 2.560127 2.761258 2.958088 16 H 3.246145 4.578701 2.589811 2.835357 2.272458 11 12 13 14 15 11 C 0.000000 12 H 1.098428 0.000000 13 H 1.098324 1.850254 0.000000 14 C 1.331093 2.134496 2.133278 0.000000 15 H 2.133277 3.121886 2.512638 1.098324 0.000000 16 H 2.134496 2.516373 3.121887 1.098428 1.850254 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): 4.1303972 3.3317467 2.1954592 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 139.5424111432 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.868066769989E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.001115278 0.000177763 0.000215801 2 1 0.000158901 -0.000075573 0.000004767 3 6 0.001115013 -0.000176523 0.000215694 4 1 0.000158769 0.000075728 0.000004745 5 6 0.006447341 0.002257379 0.002344349 6 1 0.000101575 0.000259822 -0.000100956 7 1 0.001172223 0.000161250 0.000472069 8 6 0.006448830 -0.002251105 0.002344164 9 1 0.001172315 -0.000160125 0.000472043 10 1 0.000101784 -0.000259721 -0.000100959 11 6 -0.008000073 -0.000101993 -0.002651415 12 1 -0.000588231 0.000007459 -0.000194752 13 1 -0.000407323 -0.000002214 -0.000089624 14 6 -0.008000704 0.000094101 -0.002651519 15 1 -0.000407433 0.000001784 -0.000089655 16 1 -0.000588265 -0.000008032 -0.000194753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000704 RMS 0.002298754 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005450690 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74335 # 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 1.235654 0.723625 -0.273949 2 1 0 1.803814 1.194143 -1.095458 3 6 0 1.236336 -0.722500 -0.273947 4 1 0 1.804947 -1.192484 -1.095450 5 6 0 0.540871 1.482756 0.583052 6 1 0 0.012231 1.073645 1.454550 7 1 0 0.490447 2.574620 0.483269 8 6 0 0.542262 -1.482283 0.583049 9 1 0 0.492868 -2.574194 0.483268 10 1 0 0.013226 -1.073669 1.454541 11 6 0 -1.686130 0.664486 -0.324194 12 1 0 -2.068600 1.257389 0.517571 13 1 0 -1.333905 1.255949 -1.179957 14 6 0 -1.685482 -0.666000 -0.324230 15 1 0 -1.332678 -1.257074 -1.180024 16 1 0 -2.067379 -1.259322 0.517501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104115 0.000000 3 C 1.446125 2.161118 0.000000 4 H 2.161118 2.386627 1.104115 0.000000 5 C 1.339199 2.120311 2.466024 3.401789 0.000000 6 H 2.146390 3.118787 2.777098 3.853787 1.098336 7 H 2.134220 2.474475 3.464206 4.290843 1.097573 8 C 2.466023 3.401788 1.339199 2.120311 2.965039 9 H 3.464206 4.290842 2.134220 2.474475 4.058461 10 H 2.777098 3.853787 2.146390 3.118787 2.751946 11 C 2.922814 3.613183 3.235284 4.028745 2.540117 12 H 3.439405 4.195409 3.933074 4.858815 2.620003 13 H 2.776122 3.139464 3.367678 3.981753 2.583491 14 C 3.235216 4.028662 2.922797 3.613179 3.224432 15 H 3.367561 3.981607 2.776072 3.139429 3.758363 16 H 3.933002 4.858731 3.439346 4.195353 3.785004 6 7 8 9 10 6 H 0.000000 7 H 1.850677 0.000000 8 C 2.751947 4.058461 0.000000 9 H 3.805408 5.148815 1.097573 0.000000 10 H 2.147314 3.805407 1.098336 1.850677 0.000000 11 C 2.493145 3.006342 3.224505 3.986110 3.012124 12 H 2.289443 2.878366 3.785062 4.609049 3.262782 13 H 2.964109 2.798834 3.758472 4.557787 3.765961 14 C 3.012085 3.986018 2.540141 3.006404 2.493157 15 H 3.765901 4.557653 2.583514 2.798922 2.964123 16 H 3.262755 4.608986 2.619968 2.878355 2.289417 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.098282 1.849698 0.000000 14 C 1.330486 2.134207 2.133018 0.000000 15 H 2.133018 3.121849 2.513024 1.098282 0.000000 16 H 2.134207 2.516712 3.121849 1.098357 1.849698 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): 4.1124586 3.2785614 2.1695168 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 139.2362651481 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.856556366579E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=7.17D-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 0.001215919 0.000117806 0.000241281 2 1 0.000168693 -0.000059572 0.000022202 3 6 0.001215701 -0.000116529 0.000241166 4 1 0.000168587 0.000059734 0.000022180 5 6 0.005315473 0.001729206 0.001835993 6 1 0.000104645 0.000216835 -0.000084500 7 1 0.000954907 0.000096888 0.000374045 8 6 0.005316614 -0.001724021 0.001835853 9 1 0.000954938 -0.000095974 0.000374026 10 1 0.000104827 -0.000216723 -0.000084501 11 6 -0.006842990 -0.000069577 -0.002142565 12 1 -0.000540616 0.000003333 -0.000167047 13 1 -0.000376198 -0.000003823 -0.000079190 14 6 -0.006843544 0.000062844 -0.002142671 15 1 -0.000376296 0.000003430 -0.000079219 16 1 -0.000540660 -0.000003857 -0.000167053 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843544 RMS 0.001928022 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 = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006078695 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99278 # 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 1.239285 0.723932 -0.273238 2 1 0 1.809626 1.192421 -1.094634 3 6 0 1.239966 -0.722802 -0.273236 4 1 0 1.810756 -1.190755 -1.094627 5 6 0 0.554638 1.486887 0.587604 6 1 0 0.014802 1.079373 1.452820 7 1 0 0.519256 2.579924 0.494067 8 6 0 0.556031 -1.486401 0.587600 9 1 0 0.521680 -2.579471 0.494065 10 1 0 0.015802 -1.079395 1.452811 11 6 0 -1.704238 0.664215 -0.329639 12 1 0 -2.085586 1.257452 0.512330 13 1 0 -1.345650 1.256080 -1.182436 14 6 0 -1.703592 -0.665748 -0.329675 15 1 0 -1.344426 -1.257217 -1.182504 16 1 0 -2.084367 -1.259401 0.512259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104293 0.000000 3 C 1.446734 2.160390 0.000000 4 H 2.160390 2.383176 1.104293 0.000000 5 C 1.338615 2.119346 2.468491 3.402572 0.000000 6 H 2.145920 3.118284 2.779952 3.855959 1.098221 7 H 2.133519 2.472689 3.466436 4.290680 1.097602 8 C 2.468491 3.402572 1.338615 2.119346 2.973288 9 H 3.466435 4.290680 2.133519 2.472688 4.067567 10 H 2.779953 3.855959 2.145920 3.118284 2.761291 11 C 2.944669 3.634757 3.255048 4.047382 2.573061 12 H 3.457821 4.214171 3.949407 4.874167 2.651243 13 H 2.791364 3.157139 3.380537 3.994698 2.607184 14 C 3.254984 4.047302 2.944652 3.634752 3.251898 15 H 3.380425 3.994557 2.791317 3.157105 3.777543 16 H 3.949338 4.874086 3.457764 4.214116 3.809477 6 7 8 9 10 6 H 0.000000 7 H 1.850766 0.000000 8 C 2.761292 4.067566 0.000000 9 H 3.816186 5.159395 1.097602 0.000000 10 H 2.158768 3.816185 1.098221 1.850766 0.000000 11 C 2.510899 3.048336 3.251968 4.019291 3.029165 12 H 2.308217 2.921381 3.809532 4.638981 3.280425 13 H 2.970965 2.835683 3.777648 4.583561 3.775251 14 C 3.029128 4.019202 2.573084 3.048396 2.510912 15 H 3.775194 4.583432 2.607208 2.835770 2.970981 16 H 3.280401 4.638922 2.651208 2.921369 2.308192 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098250 1.849254 0.000000 14 C 1.329963 2.133914 2.132779 0.000000 15 H 2.132779 3.121753 2.513297 1.098250 0.000000 16 H 2.133914 2.516853 3.121753 1.098302 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): 4.0967761 3.2247827 2.1434072 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 138.9294286855 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.846909200250E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-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 0.001317140 0.000076318 0.000264985 2 1 0.000172667 -0.000046043 0.000032988 3 6 0.001316960 -0.000074985 0.000264881 4 1 0.000172583 0.000046208 0.000032968 5 6 0.004350352 0.001287708 0.001407791 6 1 0.000104518 0.000173943 -0.000071086 7 1 0.000757513 0.000052441 0.000286814 8 6 0.004351183 -0.001283454 0.001407684 9 1 0.000757509 -0.000051719 0.000286799 10 1 0.000104666 -0.000173827 -0.000071084 11 6 -0.005869334 -0.000046988 -0.001713674 12 1 -0.000490803 0.000000925 -0.000141338 13 1 -0.000342102 -0.000004664 -0.000066289 14 6 -0.005869814 0.000041228 -0.001713778 15 1 -0.000342187 0.000004309 -0.000066315 16 1 -0.000490850 -0.000001399 -0.000141346 ------------------------------------------------------------------- Cartesian Forces: Max 0.005869814 RMS 0.001618709 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006458366 at pt 36 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.24219 # 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 1.243932 0.724177 -0.272310 2 1 0 1.816654 1.190872 -1.093287 3 6 0 1.244613 -0.723043 -0.272309 4 1 0 1.817781 -1.189200 -1.093280 5 6 0 0.568034 1.490474 0.591703 6 1 0 0.017879 1.084636 1.451066 7 1 0 0.546246 2.584352 0.503754 8 6 0 0.569429 -1.489975 0.591700 9 1 0 0.548673 -2.583873 0.503752 10 1 0 0.018884 -1.084654 1.451057 11 6 0 -1.722797 0.663978 -0.334801 12 1 0 -2.103882 1.257440 0.507074 13 1 0 -1.358307 1.256168 -1.184839 14 6 0 -1.722153 -0.665529 -0.334838 15 1 0 -1.357086 -1.257318 -1.184907 16 1 0 -2.102664 -1.259407 0.507003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104454 0.000000 3 C 1.447220 2.159700 0.000000 4 H 2.159700 2.380072 1.104454 0.000000 5 C 1.338121 2.118492 2.470614 3.403188 0.000000 6 H 2.145498 3.117790 2.782553 3.857937 1.098125 7 H 2.132907 2.471085 3.468263 4.290339 1.097624 8 C 2.470614 3.403188 1.338121 2.118492 2.980449 9 H 3.468263 4.290338 2.132907 2.471085 4.075342 10 H 2.782553 3.857937 2.145498 3.117790 2.769718 11 C 2.967998 3.657955 3.276165 4.067586 2.605650 12 H 3.478457 4.235114 3.967640 4.891485 2.683393 13 H 2.808446 3.176952 3.394875 4.009457 2.630929 14 C 3.276103 4.067509 2.967982 3.657950 3.278991 15 H 3.394768 4.009321 2.808402 3.176920 3.796418 16 H 3.967573 4.891406 3.478401 4.235060 3.834272 6 7 8 9 10 6 H 0.000000 7 H 1.850870 0.000000 8 C 2.769719 4.075341 0.000000 9 H 3.825847 5.168225 1.097624 0.000000 10 H 2.169291 3.825846 1.098125 1.850870 0.000000 11 C 2.529077 3.088619 3.279058 4.051085 3.046384 12 H 2.328702 2.963762 3.834324 4.668163 3.298885 13 H 2.978474 2.871017 3.796519 4.608017 3.784712 14 C 3.046349 4.051000 2.605673 3.088677 2.529090 15 H 3.784658 4.607893 2.630955 2.871104 2.978491 16 H 3.298863 4.668106 2.683359 2.963749 2.328678 11 12 13 14 15 11 C 0.000000 12 H 1.098260 0.000000 13 H 1.098228 1.848906 0.000000 14 C 1.329508 2.133622 2.132559 0.000000 15 H 2.132558 3.121620 2.513486 1.098228 0.000000 16 H 2.133622 2.516847 3.121620 1.098260 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): 4.0835862 3.1704048 2.1171224 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 138.6226665408 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.838816555740E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=8.48D-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 0.001406145 0.000046949 0.000282989 2 1 0.000174305 -0.000034645 0.000040327 3 6 0.001405992 -0.000045556 0.000282904 4 1 0.000174238 0.000034810 0.000040310 5 6 0.003539408 0.000928980 0.001052454 6 1 0.000100178 0.000133889 -0.000061209 7 1 0.000588390 0.000025187 0.000213494 8 6 0.003539978 -0.000925513 0.001052373 9 1 0.000588365 -0.000024628 0.000213480 10 1 0.000100294 -0.000133778 -0.000061205 11 6 -0.005057397 -0.000030989 -0.001356592 12 1 -0.000442550 -0.000000399 -0.000118510 13 1 -0.000308435 -0.000004963 -0.000052792 14 6 -0.005057805 0.000026038 -0.001356688 15 1 -0.000308507 0.000004645 -0.000052815 16 1 -0.000442597 -0.000000026 -0.000118520 ------------------------------------------------------------------- Cartesian Forces: Max 0.005057805 RMS 0.001365373 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477874 at pt 36 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49157 # 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 1.249740 0.724373 -0.271138 2 1 0 1.825046 1.189532 -1.091368 3 6 0 1.250420 -0.723233 -0.271137 4 1 0 1.826170 -1.187852 -1.091362 5 6 0 0.580936 1.493471 0.595264 6 1 0 0.021335 1.089230 1.449164 7 1 0 0.570960 2.587914 0.512162 8 6 0 0.582334 -1.492959 0.595260 9 1 0 0.573388 -2.587411 0.512160 10 1 0 0.022345 -1.089244 1.449154 11 6 0 -1.741808 0.663770 -0.339619 12 1 0 -2.123395 1.257374 0.501889 13 1 0 -1.371775 1.256225 -1.187055 14 6 0 -1.741166 -0.665340 -0.339656 15 1 0 -1.370557 -1.257389 -1.187124 16 1 0 -2.122179 -1.259359 0.501818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104594 0.000000 3 C 1.447607 2.159085 0.000000 4 H 2.159084 2.377385 1.104594 0.000000 5 C 1.337708 2.117762 2.472375 3.403647 0.000000 6 H 2.145119 3.117328 2.784800 3.859638 1.098048 7 H 2.132390 2.469719 3.469715 4.289902 1.097639 8 C 2.472375 3.403646 1.337708 2.117762 2.986431 9 H 3.469715 4.289901 2.132390 2.469719 4.081736 10 H 2.784800 3.859638 2.145119 3.117328 2.776971 11 C 2.992945 3.682934 3.298772 4.089510 2.637717 12 H 3.501385 4.258316 3.987857 4.910870 2.716223 13 H 2.827386 3.198948 3.410728 4.026105 2.654435 14 C 3.298714 4.089436 2.992930 3.682929 3.305556 15 H 3.410625 4.025974 2.827344 3.198917 3.814769 16 H 3.987793 4.910794 3.501331 4.258263 3.859228 6 7 8 9 10 6 H 0.000000 7 H 1.850977 0.000000 8 C 2.776972 4.081735 0.000000 9 H 3.834114 5.175326 1.097639 0.000000 10 H 2.178474 3.834113 1.098048 1.850977 0.000000 11 C 2.547437 3.126781 3.305619 4.081157 3.063495 12 H 2.350632 3.004995 3.859277 4.696287 3.317849 13 H 2.986351 2.904299 3.814866 4.630824 3.793994 14 C 3.063462 4.081076 2.637740 3.126837 2.547451 15 H 3.793942 4.630704 2.654462 2.904384 2.986371 16 H 3.317829 4.696234 2.716190 3.004981 2.350610 11 12 13 14 15 11 C 0.000000 12 H 1.098230 0.000000 13 H 1.098214 1.848639 0.000000 14 C 1.329110 2.133336 2.132357 0.000000 15 H 2.132356 3.121468 2.513614 1.098214 0.000000 16 H 2.133337 2.516733 3.121468 1.098230 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): 4.0730795 3.1155952 2.0907112 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 138.3172891003 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= 0.000146 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=895124. 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) = 0.831987849266E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=8.42D-08 Max=5.61D-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 0.001472892 0.000026207 0.000294049 2 1 0.000175580 -0.000025357 0.000046364 3 6 0.001472757 -0.000024769 0.000293981 4 1 0.000175528 0.000025522 0.000046349 5 6 0.002870384 0.000648624 0.000762532 6 1 0.000091275 0.000099062 -0.000055778 7 1 0.000451105 0.000010579 0.000155147 8 6 0.002870745 -0.000645808 0.000762469 9 1 0.000451075 -0.000010152 0.000155136 10 1 0.000091360 -0.000098959 -0.000055773 11 6 -0.004386170 -0.000019631 -0.001063426 12 1 -0.000398061 -0.000001117 -0.000098960 13 1 -0.000276894 -0.000004915 -0.000039794 14 6 -0.004386513 0.000015349 -0.001063512 15 1 -0.000276957 0.000004632 -0.000039814 16 1 -0.000398105 0.000000736 -0.000098970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386513 RMS 0.001161843 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006156639 at pt 36 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.74093 # 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 1.256777 0.724531 -0.269708 2 1 0 1.834961 1.188425 -1.088788 3 6 0 1.257457 -0.723384 -0.269707 4 1 0 1.836083 -1.186736 -1.088782 5 6 0 0.593219 1.495870 0.598202 6 1 0 0.024923 1.093022 1.446928 7 1 0 0.593164 2.590675 0.519228 8 6 0 0.594618 -1.495346 0.598198 9 1 0 0.595592 -2.590150 0.519225 10 1 0 0.025936 -1.093032 1.446918 11 6 0 -1.761210 0.663587 -0.344025 12 1 0 -2.143990 1.257270 0.496857 13 1 0 -1.385910 1.256262 -1.188977 14 6 0 -1.760569 -0.665175 -0.344063 15 1 0 -1.384695 -1.257440 -1.189047 16 1 0 -2.142777 -1.259275 0.496786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104711 0.000000 3 C 1.447915 2.158569 0.000000 4 H 2.158568 2.375161 1.104711 0.000000 5 C 1.337364 2.117163 2.473776 3.403969 0.000000 6 H 2.144782 3.116920 2.786630 3.861013 1.097990 7 H 2.131970 2.468619 3.470834 4.289449 1.097649 8 C 2.473776 3.403969 1.337364 2.117163 2.991217 9 H 3.470834 4.289449 2.131970 2.468618 4.086785 10 H 2.786630 3.861013 2.144782 3.116920 2.782902 11 C 3.019517 3.709794 3.322885 4.113256 2.669049 12 H 3.526564 4.283814 4.010045 4.932383 2.749458 13 H 2.848086 3.223143 3.428039 4.044690 2.677382 14 C 3.322828 4.113185 3.019503 3.709790 3.331411 15 H 3.427940 4.044564 2.848047 3.223114 3.832378 16 H 4.009983 4.932310 3.526511 4.283762 3.884171 6 7 8 9 10 6 H 0.000000 7 H 1.851078 0.000000 8 C 2.782902 4.086784 0.000000 9 H 3.840841 5.180826 1.097649 0.000000 10 H 2.186054 3.840840 1.097990 1.851078 0.000000 11 C 2.565580 3.162586 3.331471 4.109322 3.080110 12 H 2.373562 3.044747 3.884217 4.723183 3.336932 13 H 2.994176 2.935192 3.832471 4.651795 3.802688 14 C 3.080079 4.109244 2.669072 3.162640 2.565594 15 H 3.802639 4.651679 2.677410 2.935277 2.994198 16 H 3.336914 4.723134 2.749426 3.044733 2.373542 11 12 13 14 15 11 C 0.000000 12 H 1.098210 0.000000 13 H 1.098206 1.848438 0.000000 14 C 1.328763 2.133062 2.132175 0.000000 15 H 2.132175 3.121309 2.513703 1.098206 0.000000 16 H 2.133063 2.516546 3.121309 1.098210 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): 4.0653346 3.0606952 2.0642747 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 138.0150658039 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.chk" B after Tr= 0.000040 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=895124. 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) = 0.826162267937E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=8.37D-08 Max=5.22D-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 0.001512368 0.000012245 0.000299524 2 1 0.000176979 -0.000018239 0.000052201 3 6 0.001512249 -0.000010784 0.000299472 4 1 0.000176939 0.000018404 0.000052190 5 6 0.002329745 0.000439685 0.000529783 6 1 0.000078743 0.000071113 -0.000055059 7 1 0.000344925 0.000003744 0.000110817 8 6 0.002329953 -0.000437397 0.000529734 9 1 0.000344894 -0.000003418 0.000110808 10 1 0.000078804 -0.000071025 -0.000055054 11 6 -0.003835858 -0.000011594 -0.000826485 12 1 -0.000358579 -0.000001542 -0.000082810 13 1 -0.000248172 -0.000004702 -0.000027860 14 6 -0.003836145 0.000007860 -0.000826561 15 1 -0.000248225 0.000004448 -0.000027879 16 1 -0.000358620 0.000001200 -0.000082820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836145 RMS 0.001001124 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005653379 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.99028 # 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 1.265023 0.724657 -0.268019 2 1 0 1.846520 1.187550 -1.085446 3 6 0 1.265702 -0.723503 -0.268018 4 1 0 1.847640 -1.185849 -1.085441 5 6 0 0.604782 1.497713 0.600457 6 1 0 0.028319 1.095992 1.444142 7 1 0 0.612871 2.592743 0.524980 8 6 0 0.606181 -1.497178 0.600453 9 1 0 0.615300 -2.592199 0.524977 10 1 0 0.029334 -1.095998 1.444132 11 6 0 -1.780894 0.663426 -0.347966 12 1 0 -2.165505 1.257142 0.492040 13 1 0 -1.400521 1.256287 -1.190510 14 6 0 -1.780255 -0.665033 -0.348004 15 1 0 -1.399309 -1.257480 -1.190582 16 1 0 -2.164294 -1.259168 0.491968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104806 0.000000 3 C 1.448160 2.158161 0.000000 4 H 2.158161 2.373399 1.104806 0.000000 5 C 1.337080 2.116692 2.474846 3.404182 0.000000 6 H 2.144486 3.116577 2.788041 3.862062 1.097950 7 H 2.131640 2.467778 3.471674 4.289040 1.097657 8 C 2.474847 3.404182 1.337080 2.116692 2.994891 9 H 3.471674 4.289040 2.131640 2.467778 4.090622 10 H 2.788041 3.862062 2.144486 3.116577 2.787519 11 C 3.047581 3.738545 3.348389 4.138834 2.699443 12 H 3.553836 4.311572 4.034083 4.956005 2.782826 13 H 2.870321 3.249468 3.446637 4.065172 2.699461 14 C 3.348336 4.138766 3.047568 3.738541 3.356404 15 H 3.446542 4.065050 2.870285 3.249440 3.849063 16 H 4.034025 4.955935 3.553785 4.311520 3.908957 6 7 8 9 10 6 H 0.000000 7 H 1.851168 0.000000 8 C 2.787520 4.090622 0.000000 9 H 3.846059 5.184942 1.097657 0.000000 10 H 2.191990 3.846058 1.097950 1.851168 0.000000 11 C 2.583025 3.196000 3.356462 4.135562 3.095822 12 H 2.396942 3.082902 3.908999 4.748830 3.355751 13 H 3.001445 2.963574 3.849152 4.670897 3.810390 14 C 3.095793 4.135488 2.699465 3.196052 2.583040 15 H 3.810344 4.670785 2.699491 2.963657 3.001469 16 H 3.355736 4.748784 2.782795 3.082889 2.396924 11 12 13 14 15 11 C 0.000000 12 H 1.098196 0.000000 13 H 1.098203 1.848291 0.000000 14 C 1.328459 2.132803 2.132015 0.000000 15 H 2.132015 3.121153 2.513767 1.098203 0.000000 16 H 2.132804 2.516311 3.121153 1.098196 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): 4.0602723 3.0061550 2.0379420 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 137.7178649466 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.821118080227E-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=4.87D-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 0.001524972 0.000003911 0.000302047 2 1 0.000178056 -0.000013236 0.000058206 3 6 0.001524869 -0.000002448 0.000302009 4 1 0.000178025 0.000013401 0.000058196 5 6 0.001901484 0.000291694 0.000345166 6 1 0.000064436 0.000050514 -0.000058362 7 1 0.000265881 0.000000856 0.000078135 8 6 0.001901586 -0.000289824 0.000345128 9 1 0.000265852 -0.000000605 0.000078128 10 1 0.000064477 -0.000050440 -0.000058358 11 6 -0.003387613 -0.000005896 -0.000637942 12 1 -0.000324621 -0.000001860 -0.000069966 13 1 -0.000222423 -0.000004474 -0.000017193 14 6 -0.003387854 0.000002607 -0.000638009 15 1 -0.000222468 0.000004248 -0.000017209 16 1 -0.000324658 0.000001551 -0.000069976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387854 RMS 0.000875646 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184050 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.23963 # 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 1.274375 0.724760 -0.266077 2 1 0 1.859757 1.186879 -1.081268 3 6 0 1.275054 -0.723597 -0.266077 4 1 0 1.860875 -1.185166 -1.081264 5 6 0 0.615573 1.499085 0.602001 6 1 0 0.031210 1.098227 1.440614 7 1 0 0.630292 2.594255 0.529509 8 6 0 0.616972 -1.498539 0.601996 9 1 0 0.632720 -2.593694 0.529505 10 1 0 0.032227 -1.098229 1.440604 11 6 0 -1.800736 0.663284 -0.351412 12 1 0 -2.187776 1.257001 0.487468 13 1 0 -1.415384 1.256306 -1.191578 14 6 0 -1.800098 -0.664910 -0.351450 15 1 0 -1.414174 -1.257513 -1.191650 16 1 0 -2.186568 -1.259048 0.487395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104881 0.000000 3 C 1.448357 2.157853 0.000000 4 H 2.157853 2.372045 1.104881 0.000000 5 C 1.336847 2.116332 2.475640 3.404316 0.000000 6 H 2.144231 3.116301 2.789082 3.862825 1.097925 7 H 2.131387 2.467164 3.472292 4.288700 1.097664 8 C 2.475640 3.404315 1.336847 2.116332 2.997625 9 H 3.472292 4.288700 2.131387 2.467163 4.093458 10 H 2.789082 3.862825 2.144231 3.116301 2.790983 11 C 3.076909 3.769091 3.375086 4.166154 2.728756 12 H 3.582960 4.341472 4.059777 4.981634 2.816112 13 H 2.893769 3.277733 3.466269 4.087398 2.720414 14 C 3.375034 4.166088 3.076897 3.769087 3.380445 15 H 3.466179 4.087281 2.893735 3.277708 3.864698 16 H 4.059722 4.981566 3.582911 4.341421 3.933500 6 7 8 9 10 6 H 0.000000 7 H 1.851245 0.000000 8 C 2.790984 4.093458 0.000000 9 H 3.849963 5.187950 1.097664 0.000000 10 H 2.196455 3.849962 1.097925 1.851245 0.000000 11 C 2.599338 3.227160 3.380500 4.160003 3.110305 12 H 2.420248 3.119539 3.933540 4.773345 3.374017 13 H 3.007666 2.989487 3.864784 4.688215 3.816778 14 C 3.110279 4.159932 2.728777 3.227211 2.599353 15 H 3.816734 4.688107 2.720445 2.989570 3.007692 16 H 3.374005 4.773302 2.816083 3.119525 2.420232 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.098204 1.848185 0.000000 14 C 1.328194 2.132562 2.131875 0.000000 15 H 2.131875 3.121006 2.513819 1.098204 0.000000 16 H 2.132562 2.516049 3.121006 1.098189 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): 4.0576633 2.9524324 2.0118379 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 137.4272421273 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.816676770014E-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 0.001515088 0.000000154 0.000303899 2 1 0.000178136 -0.000010100 0.000064360 3 6 0.001514999 0.000001291 0.000303872 4 1 0.000178112 0.000010264 0.000064352 5 6 0.001567389 0.000191619 0.000199606 6 1 0.000050301 0.000036555 -0.000064381 7 1 0.000208419 -0.000000341 0.000054274 8 6 0.001567422 -0.000190076 0.000199576 9 1 0.000208394 0.000000538 0.000054268 10 1 0.000050330 -0.000036496 -0.000064377 11 6 -0.003023498 -0.000001783 -0.000489772 12 1 -0.000296118 -0.000002179 -0.000060162 13 1 -0.000199541 -0.000004346 -0.000007748 14 6 -0.003023702 -0.000001143 -0.000489831 15 1 -0.000199579 0.000004143 -0.000007762 16 1 -0.000296151 0.000001898 -0.000060172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023702 RMS 0.000777935 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919380 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48899 # 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 1.284688 0.724844 -0.263893 2 1 0 1.874609 1.186370 -1.076223 3 6 0 1.285366 -0.723671 -0.263894 4 1 0 1.875726 -1.184644 -1.076220 5 6 0 0.625591 1.500096 0.602837 6 1 0 0.033366 1.099880 1.436208 7 1 0 0.645736 2.595353 0.532927 8 6 0 0.626990 -1.499540 0.602832 9 1 0 0.648163 -2.594778 0.532922 10 1 0 0.034384 -1.099879 1.436199 11 6 0 -1.820617 0.663158 -0.354361 12 1 0 -2.210672 1.256854 0.483133 13 1 0 -1.430273 1.256321 -1.192126 14 6 0 -1.819980 -0.664804 -0.354400 15 1 0 -1.429067 -1.257543 -1.192199 16 1 0 -2.209465 -1.258923 0.483060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.448516 2.157625 0.000000 4 H 2.157625 2.371015 1.104941 0.000000 5 C 1.336654 2.116061 2.476220 3.404394 0.000000 6 H 2.144016 3.116083 2.789837 3.863371 1.097912 7 H 2.131193 2.466723 3.472747 4.288427 1.097670 8 C 2.476220 3.404394 1.336654 2.116061 2.999637 9 H 3.472747 4.288426 2.131193 2.466723 4.095533 10 H 2.789837 3.863371 2.144015 3.116082 2.793544 11 C 3.107234 3.801254 3.402735 4.195044 2.756923 12 H 3.613671 4.373338 4.086907 5.009105 2.849189 13 H 2.918064 3.307654 3.486643 4.111128 2.740053 14 C 3.402687 4.194981 3.107222 3.801249 3.403515 15 H 3.486556 4.111015 2.918033 3.307630 3.879220 16 H 4.086854 5.009041 3.613624 4.373289 3.957787 6 7 8 9 10 6 H 0.000000 7 H 1.851312 0.000000 8 C 2.793545 4.095533 0.000000 9 H 3.852843 5.190131 1.097670 0.000000 10 H 2.199759 3.852842 1.097912 1.851312 0.000000 11 C 2.614215 3.256310 3.403566 4.182857 3.123369 12 H 2.443092 3.154857 3.957823 4.796925 3.391578 13 H 3.012450 3.013076 3.879301 4.703898 3.821648 14 C 3.123345 4.182790 2.756944 3.256359 2.614231 15 H 3.821607 4.703794 2.740086 3.013159 3.012478 16 H 3.391569 4.796885 2.849162 3.154843 2.443078 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848111 0.000000 14 C 1.327963 2.132340 2.131755 0.000000 15 H 2.131754 3.120871 2.513864 1.098207 0.000000 16 H 2.132340 2.515777 3.120871 1.098187 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): 4.0571856 2.8999060 1.9860627 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 137.1442148624 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.812701143718E-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=8.26D-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 0.001488772 -0.000000169 0.000306162 2 1 0.000176798 -0.000008441 0.000070500 3 6 0.001488697 0.000001582 0.000306143 4 1 0.000176778 0.000008604 0.000070495 5 6 0.001308745 0.000126127 0.000084934 6 1 0.000037739 0.000027805 -0.000071756 7 1 0.000166953 -0.000000871 0.000036730 8 6 0.001308738 -0.000124836 0.000084910 9 1 0.000166931 0.000001029 0.000036725 10 1 0.000037760 -0.000027760 -0.000071753 11 6 -0.002726982 0.000001316 -0.000374131 12 1 -0.000272573 -0.000002563 -0.000053038 13 1 -0.000179284 -0.000004382 0.000000660 14 6 -0.002727155 -0.000003947 -0.000374182 15 1 -0.000179317 0.000004200 0.000000647 16 1 -0.000272602 0.000002306 -0.000053048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727155 RMS 0.000701334 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005074006 at pt 17 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.73837 # 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 1.295798 0.724914 -0.261481 2 1 0 1.890941 1.185980 -1.070322 3 6 0 1.296476 -0.723730 -0.261482 4 1 0 1.892056 -1.184239 -1.070319 5 6 0 0.634874 1.500851 0.602995 6 1 0 0.034660 1.101120 1.430863 7 1 0 0.659535 2.596162 0.535349 8 6 0 0.636273 -1.500286 0.602990 9 1 0 0.661961 -2.595574 0.535344 10 1 0 0.035679 -1.101117 1.430853 11 6 0 -1.840445 0.663047 -0.356835 12 1 0 -2.234101 1.256707 0.479000 13 1 0 -1.444984 1.256334 -1.192117 14 6 0 -1.839810 -0.664713 -0.356874 15 1 0 -1.443780 -1.257571 -1.192190 16 1 0 -2.232897 -1.258799 0.478926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.448645 2.157454 0.000000 4 H 2.157454 2.370219 1.104989 0.000000 5 C 1.336494 2.115854 2.476650 3.404437 0.000000 6 H 2.143835 3.115912 2.790392 3.863767 1.097910 7 H 2.131042 2.466405 3.473085 4.288206 1.097676 8 C 2.476650 3.404437 1.336494 2.115854 3.001136 9 H 3.473085 4.288206 2.131042 2.466405 4.097073 10 H 2.790392 3.863766 2.143834 3.115912 2.795464 11 C 3.138301 3.834809 3.431110 4.225291 2.783952 12 H 3.645723 4.406968 4.115266 5.038231 2.882012 13 H 2.942851 3.338889 3.507469 4.136069 2.758265 14 C 3.431063 4.225230 3.138291 3.834805 3.425649 15 H 3.507385 4.135959 2.942823 3.338867 3.892606 16 H 4.115216 5.038169 3.645678 4.406921 3.981854 6 7 8 9 10 6 H 0.000000 7 H 1.851369 0.000000 8 C 2.795465 4.097073 0.000000 9 H 3.854998 5.191737 1.097676 0.000000 10 H 2.202238 3.854997 1.097910 1.851369 0.000000 11 C 2.627506 3.283721 3.425698 4.204359 3.134956 12 H 2.465264 3.189113 3.981888 4.819795 3.408411 13 H 3.015536 3.034514 3.892684 4.718107 3.824906 14 C 3.134933 4.204294 2.783974 3.283768 2.627523 15 H 3.824868 4.718006 2.758298 3.034596 3.015565 16 H 3.408403 4.819758 2.881986 3.189099 2.465252 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098214 1.848063 0.000000 14 C 1.327760 2.132137 2.131651 0.000000 15 H 2.131651 3.120750 2.513905 1.098214 0.000000 16 H 2.132137 2.515506 3.120750 1.098188 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): 4.0584998 2.8488370 1.9606875 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 136.8692804097 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.809089186177E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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 0.001451805 0.000001847 0.000308886 2 1 0.000173988 -0.000007830 0.000076432 3 6 0.001451744 -0.000000474 0.000308873 4 1 0.000173971 0.000007990 0.000076427 5 6 0.001108333 0.000083685 -0.000005641 6 1 0.000027411 0.000022684 -0.000079452 7 1 0.000136810 -0.000001127 0.000023641 8 6 0.001108303 -0.000082591 -0.000005660 9 1 0.000136791 0.000001257 0.000023637 10 1 0.000027427 -0.000022649 -0.000079449 11 6 -0.002483585 0.000003825 -0.000283891 12 1 -0.000253258 -0.000003061 -0.000048210 13 1 -0.000161347 -0.000004616 0.000008287 14 6 -0.002483733 -0.000006215 -0.000283937 15 1 -0.000161376 0.000004454 0.000008275 16 1 -0.000253284 0.000002823 -0.000048219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483733 RMS 0.000640416 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005725232 at pt 17 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 4.98777 # 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 1.307554 0.724972 -0.258856 2 1 0 1.908578 1.185670 -1.063604 3 6 0 1.308231 -0.723778 -0.258857 4 1 0 1.909691 -1.183912 -1.063601 5 6 0 0.643483 1.501434 0.602522 6 1 0 0.035057 1.102089 1.424567 7 1 0 0.671982 2.596780 0.536885 8 6 0 0.644882 -1.500861 0.602517 9 1 0 0.674407 -2.596179 0.536880 10 1 0 0.036076 -1.102086 1.424558 11 6 0 -1.860155 0.662949 -0.358866 12 1 0 -2.258015 1.256565 0.475013 13 1 0 -1.459338 1.256344 -1.191525 14 6 0 -1.859521 -0.664633 -0.358906 15 1 0 -1.458136 -1.257595 -1.191599 16 1 0 -2.256813 -1.258679 0.474938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105030 0.000000 3 C 1.448750 2.157319 0.000000 4 H 2.157319 2.369582 1.105030 0.000000 5 C 1.336359 2.115691 2.476980 3.404458 0.000000 6 H 2.143684 3.115777 2.790820 3.864070 1.097915 7 H 2.130920 2.466165 3.473344 4.288020 1.097681 8 C 2.476980 3.404458 1.336359 2.115691 3.002295 9 H 3.473344 4.288020 2.130920 2.466165 4.098256 10 H 2.790820 3.864070 2.143684 3.115777 2.796963 11 C 3.169894 3.869527 3.460012 4.256676 2.809898 12 H 3.678917 4.442169 4.144687 5.068830 2.914603 13 H 2.967813 3.371085 3.528483 4.161919 2.774982 14 C 3.459968 4.256617 3.169884 3.869523 3.446915 15 H 3.528403 4.161814 2.967787 3.371065 3.904858 16 H 4.144640 5.068771 3.678874 4.442123 4.005773 6 7 8 9 10 6 H 0.000000 7 H 1.851419 0.000000 8 C 2.796963 4.098256 0.000000 9 H 3.856676 5.192960 1.097681 0.000000 10 H 2.204175 3.856675 1.097915 1.851419 0.000000 11 C 2.639187 3.309651 3.446961 4.224723 3.145098 12 H 2.486703 3.222559 4.005804 4.842165 3.424576 13 H 3.016777 3.053963 3.904934 4.730982 3.826531 14 C 3.145077 4.224661 2.809919 3.309697 2.639203 15 H 3.826495 4.730885 2.775017 3.054045 3.016808 16 H 3.424572 4.842132 2.914578 3.222545 2.486693 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098222 1.848034 0.000000 14 C 1.327583 2.131952 2.131562 0.000000 15 H 2.131562 3.120642 2.513940 1.098222 0.000000 16 H 2.131953 2.515244 3.120642 1.098192 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): 4.0613055 2.7993719 1.9357590 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 136.6025702752 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.805766413922E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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=8.21D-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 0.001408687 0.000005289 0.000311649 2 1 0.000169905 -0.000007885 0.000081993 3 6 0.001408640 -0.000003962 0.000311642 4 1 0.000169890 0.000008041 0.000081990 5 6 0.000951728 0.000055600 -0.000077542 6 1 0.000019399 0.000019866 -0.000086842 7 1 0.000114490 -0.000001273 0.000013728 8 6 0.000951685 -0.000054660 -0.000077558 9 1 0.000114473 0.000001382 0.000013725 10 1 0.000019412 -0.000019840 -0.000086840 11 6 -0.002281277 0.000006058 -0.000213018 12 1 -0.000237394 -0.000003711 -0.000045341 13 1 -0.000145395 -0.000005072 0.000015416 14 6 -0.002281405 -0.000008248 -0.000213060 15 1 -0.000145421 0.000004925 0.000015406 16 1 -0.000237418 0.000003489 -0.000045349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281405 RMS 0.000591021 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006732464 at pt 17 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23718 # 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 1.319826 0.725022 -0.256035 2 1 0 1.927338 1.185412 -1.056122 3 6 0 1.320503 -0.723815 -0.256035 4 1 0 1.928451 -1.183637 -1.056119 5 6 0 0.651485 1.501907 0.601470 6 1 0 0.034581 1.102889 1.417347 7 1 0 0.683317 2.597273 0.537639 8 6 0 0.652883 -1.501326 0.601465 9 1 0 0.685741 -2.596661 0.537634 10 1 0 0.035601 -1.102885 1.417337 11 6 0 -1.879704 0.662862 -0.360493 12 1 0 -2.282402 1.256430 0.471103 13 1 0 -1.473182 1.256353 -1.190327 14 6 0 -1.879071 -0.664565 -0.360533 15 1 0 -1.471983 -1.257617 -1.190403 16 1 0 -2.281203 -1.258567 0.471027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105066 0.000000 3 C 1.448837 2.157206 0.000000 4 H 2.157206 2.369049 1.105066 0.000000 5 C 1.336243 2.115557 2.477245 3.404466 0.000000 6 H 2.143559 3.115668 2.791174 3.864321 1.097926 7 H 2.130818 2.465971 3.473550 4.287855 1.097686 8 C 2.477245 3.404466 1.336243 2.115557 3.003233 9 H 3.473550 4.287855 2.130818 2.465971 4.099208 10 H 2.791174 3.864321 2.143559 3.115668 2.798195 11 C 3.201838 3.905193 3.489285 4.288997 2.834834 12 H 3.713108 4.478769 4.175049 5.100747 2.947023 13 H 2.992676 3.403907 3.549457 4.188397 2.790169 14 C 3.489243 4.288941 3.201829 3.905189 3.467385 15 H 3.549380 4.188294 2.992652 3.403888 3.915980 16 H 4.175003 5.100690 3.713067 4.478725 4.029626 6 7 8 9 10 6 H 0.000000 7 H 1.851466 0.000000 8 C 2.798195 4.099208 0.000000 9 H 3.858053 5.193934 1.097686 0.000000 10 H 2.205775 3.858053 1.097926 1.851466 0.000000 11 C 2.649307 3.334316 3.467430 4.244129 3.153876 12 H 2.507462 3.255423 4.029654 4.864218 3.440184 13 H 3.016101 3.071551 3.916052 4.742627 3.826532 14 C 3.153857 4.244070 2.834855 3.334361 2.649324 15 H 3.826498 4.742534 2.790204 3.071632 3.016133 16 H 3.440182 4.864187 2.947000 3.255409 2.507453 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.098233 1.848022 0.000000 14 C 1.327427 2.131786 2.131485 0.000000 15 H 2.131485 3.120547 2.513970 1.098233 0.000000 16 H 2.131787 2.514997 3.120547 1.098199 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): 4.0653671 2.7515699 1.9113073 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 136.3440172635 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.802678744969E-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=1.85D-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=8.19D-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 0.001362488 0.000009501 0.000314032 2 1 0.000164843 -0.000008320 0.000087087 3 6 0.001362453 -0.000008220 0.000314030 4 1 0.000164830 0.000008471 0.000087086 5 6 0.000827628 0.000036033 -0.000135062 6 1 0.000013466 0.000018393 -0.000093632 7 1 0.000097545 -0.000001390 0.000006122 8 6 0.000827578 -0.000035215 -0.000135075 9 1 0.000097531 0.000001483 0.000006120 10 1 0.000013477 -0.000018373 -0.000093632 11 6 -0.002110474 0.000008263 -0.000156678 12 1 -0.000224260 -0.000004558 -0.000044172 13 1 -0.000131105 -0.000005770 0.000022339 14 6 -0.002110585 -0.000010285 -0.000156716 15 1 -0.000131130 0.000005638 0.000022329 16 1 -0.000224283 0.000004349 -0.000044180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110585 RMS 0.000550079 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008061921 at pt 17 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.48661 # 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 1.332508 0.725064 -0.253033 2 1 0 1.947052 1.185190 -1.047931 3 6 0 1.333185 -0.723846 -0.253034 4 1 0 1.948164 -1.183396 -1.047928 5 6 0 0.658942 1.502308 0.599888 6 1 0 0.033289 1.103584 1.409241 7 1 0 0.693727 2.597683 0.537704 8 6 0 0.660341 -1.501719 0.599883 9 1 0 0.696150 -2.597061 0.537699 10 1 0 0.034309 -1.103580 1.409231 11 6 0 -1.899066 0.662784 -0.361751 12 1 0 -2.307280 1.256303 0.467197 13 1 0 -1.486385 1.256358 -1.188497 14 6 0 -1.898434 -0.664505 -0.361791 15 1 0 -1.485188 -1.257636 -1.188573 16 1 0 -2.306083 -1.258463 0.467121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.448910 2.157107 0.000000 4 H 2.157107 2.368586 1.105098 0.000000 5 C 1.336142 2.115443 2.477466 3.404467 0.000000 6 H 2.143456 3.115580 2.791484 3.864544 1.097941 7 H 2.130730 2.465806 3.473719 4.287703 1.097690 8 C 2.477466 3.404467 1.336142 2.115443 3.004028 9 H 3.473719 4.287703 2.130730 2.465806 4.100010 10 H 2.791484 3.864544 2.143456 3.115580 2.799260 11 C 3.234002 3.941621 3.518808 4.322082 2.858838 12 H 3.748200 4.516637 4.206270 5.133862 2.979362 13 H 3.017204 3.437050 3.570192 4.215244 2.803791 14 C 3.518767 4.322028 3.233993 3.941618 3.487131 15 H 3.570118 4.215145 3.017183 3.437033 3.925962 16 H 4.206227 5.133807 3.748161 4.516594 4.053500 6 7 8 9 10 6 H 0.000000 7 H 1.851509 0.000000 8 C 2.799260 4.100010 0.000000 9 H 3.859241 5.194745 1.097690 0.000000 10 H 2.207164 3.859241 1.097941 1.851509 0.000000 11 C 2.657952 3.357890 3.487173 4.262715 3.161385 12 H 2.527654 3.287904 4.053525 4.886101 3.455361 13 H 3.013468 3.087363 3.926032 4.753109 3.824920 14 C 3.161368 4.262659 2.858859 3.357934 2.657970 15 H 3.824888 4.753018 2.803827 3.087444 3.013501 16 H 3.455361 4.886072 2.979340 3.287891 2.527646 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327289 2.131638 2.131418 0.000000 15 H 2.131418 3.120465 2.513994 1.098247 0.000000 16 H 2.131638 2.514767 3.120465 1.098207 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): 4.0705142 2.7054336 1.8873515 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 136.0934795141 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.799786732200E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=8.17D-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 0.001315100 0.000014058 0.000315796 2 1 0.000159078 -0.000008956 0.000091687 3 6 0.001315079 -0.000012826 0.000315798 4 1 0.000159065 0.000009102 0.000091687 5 6 0.000727558 0.000021388 -0.000181588 6 1 0.000009259 0.000017664 -0.000099741 7 1 0.000084321 -0.000001521 0.000000212 8 6 0.000727504 -0.000020668 -0.000181599 9 1 0.000084308 0.000001602 0.000000211 10 1 0.000009272 -0.000017649 -0.000099741 11 6 -0.001963766 0.000010646 -0.000111140 12 1 -0.000213241 -0.000005653 -0.000044545 13 1 -0.000118192 -0.000006749 0.000029351 14 6 -0.001963866 -0.000012522 -0.000111176 15 1 -0.000118215 0.000006629 0.000029341 16 1 -0.000213263 0.000005455 -0.000044554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963866 RMS 0.000515379 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009680335 at pt 17 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73604 # 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 1.345515 0.725100 -0.249868 2 1 0 1.967571 1.184992 -1.039078 3 6 0 1.346191 -0.723870 -0.249869 4 1 0 1.968682 -1.183179 -1.039075 5 6 0 0.665912 1.502660 0.597822 6 1 0 0.031247 1.104209 1.400289 7 1 0 0.703351 2.598036 0.537158 8 6 0 0.667310 -1.502064 0.597817 9 1 0 0.705773 -2.597405 0.537153 10 1 0 0.032267 -1.104206 1.400279 11 6 0 -1.918223 0.662714 -0.362671 12 1 0 -2.332688 1.256186 0.463216 13 1 0 -1.498820 1.256360 -1.185997 14 6 0 -1.917592 -0.664454 -0.362711 15 1 0 -1.497625 -1.257650 -1.186074 16 1 0 -2.331492 -1.258370 0.463139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105127 0.000000 3 C 1.448970 2.157016 0.000000 4 H 2.157016 2.368171 1.105127 0.000000 5 C 1.336053 2.115342 2.477659 3.404464 0.000000 6 H 2.143372 3.115508 2.791768 3.864750 1.097960 7 H 2.130651 2.465658 3.473862 4.287559 1.097694 8 C 2.477659 3.404464 1.336053 2.115342 3.004724 9 H 3.473862 4.287559 2.130651 2.465658 4.100708 10 H 2.791768 3.864750 2.143372 3.115508 2.800213 11 C 3.266282 3.978655 3.548484 4.355786 2.881979 12 H 3.784140 4.555676 4.238309 5.168091 3.011721 13 H 3.041187 3.470237 3.590507 4.242230 2.815802 14 C 3.548445 4.355734 3.266274 3.978652 3.506208 15 H 3.590436 4.242133 3.041167 3.470222 3.934780 16 H 4.238268 5.168038 3.784102 4.555634 4.077481 6 7 8 9 10 6 H 0.000000 7 H 1.851551 0.000000 8 C 2.800213 4.100708 0.000000 9 H 3.860303 5.195442 1.097694 0.000000 10 H 2.208415 3.860302 1.097960 1.851551 0.000000 11 C 2.665216 3.380505 3.506248 4.280586 3.167714 12 H 2.547428 3.320175 4.077505 4.907940 3.470238 13 H 3.008843 3.101438 3.934847 4.762456 3.821692 14 C 3.167698 4.280532 2.882000 3.380548 2.665234 15 H 3.821663 4.762368 2.815839 3.101519 3.008877 16 H 3.470240 4.907914 3.011700 3.320162 2.547422 11 12 13 14 15 11 C 0.000000 12 H 1.098216 0.000000 13 H 1.098263 1.848037 0.000000 14 C 1.327168 2.131506 2.131360 0.000000 15 H 2.131360 3.120395 2.514011 1.098263 0.000000 16 H 2.131506 2.514556 3.120395 1.098216 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): 4.0766319 2.6609349 1.8639038 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 135.8508167297 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.797061230936E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.001267620 0.000018718 0.000316888 2 1 0.000152830 -0.000009683 0.000095820 3 6 0.001267608 -0.000017532 0.000316893 4 1 0.000152818 0.000009824 0.000095821 5 6 0.000645309 0.000009604 -0.000219790 6 1 0.000006436 0.000017334 -0.000105202 7 1 0.000073714 -0.000001683 -0.000004446 8 6 0.000645252 -0.000008965 -0.000219799 9 1 0.000073703 0.000001754 -0.000004446 10 1 0.000006447 -0.000017322 -0.000105203 11 6 -0.001835545 0.000013401 -0.000073591 12 1 -0.000203826 -0.000007063 -0.000046405 13 1 -0.000106433 -0.000008064 0.000036755 14 6 -0.001835633 -0.000015151 -0.000073625 15 1 -0.000106455 0.000007955 0.000036745 16 1 -0.000203847 0.000006875 -0.000046413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835633 RMS 0.000485343 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011581886 at pt 17 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.98548 # 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 1.358778 0.725132 -0.246553 2 1 0 1.988769 1.184813 -1.029605 3 6 0 1.359454 -0.723889 -0.246553 4 1 0 1.989879 -1.182981 -1.029602 5 6 0 0.672438 1.502974 0.595307 6 1 0 0.028520 1.104782 1.390528 7 1 0 0.712296 2.598348 0.536066 8 6 0 0.673836 -1.502372 0.595302 9 1 0 0.714717 -2.597708 0.536061 10 1 0 0.029540 -1.104782 1.390518 11 6 0 -1.937161 0.662651 -0.363278 12 1 0 -2.358682 1.256078 0.459078 13 1 0 -1.510365 1.256359 -1.182777 14 6 0 -1.936531 -0.664409 -0.363319 15 1 0 -1.509172 -1.257661 -1.182855 16 1 0 -2.357489 -1.258287 0.459000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105155 0.000000 3 C 1.449021 2.156931 0.000000 4 H 2.156931 2.367794 1.105155 0.000000 5 C 1.335975 2.115252 2.477830 3.404458 0.000000 6 H 2.143304 3.115449 2.792035 3.864947 1.097982 7 H 2.130579 2.465521 3.473984 4.287422 1.097698 8 C 2.477830 3.404458 1.335975 2.115252 3.005347 9 H 3.473984 4.287422 2.130579 2.465521 4.101328 10 H 2.792035 3.864947 2.143304 3.115449 2.801084 11 C 3.298596 4.016164 3.578238 4.389988 2.904313 12 H 3.820907 4.595823 4.271150 5.203380 3.044209 13 H 3.064424 3.503215 3.610230 4.269140 2.826134 14 C 3.578201 4.389937 3.298589 4.016161 3.524661 15 H 3.610161 4.269046 3.064406 3.503202 3.942384 16 H 4.271112 5.203330 3.820871 4.595783 4.101659 6 7 8 9 10 6 H 0.000000 7 H 1.851592 0.000000 8 C 2.801084 4.101328 0.000000 9 H 3.861271 5.196057 1.097698 0.000000 10 H 2.209564 3.861271 1.097982 1.851592 0.000000 11 C 2.671182 3.402258 3.524700 4.297815 3.172937 12 H 2.566949 3.352390 4.101680 4.929846 3.484946 13 H 3.002172 3.113772 3.942448 4.770663 3.816823 14 C 3.172923 4.297762 2.904334 3.402300 2.671200 15 H 3.816796 4.770578 2.826172 3.113853 3.002208 16 H 3.484950 4.929822 3.044189 3.352378 2.566943 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848061 0.000000 14 C 1.327060 2.131389 2.131310 0.000000 15 H 2.131309 3.120336 2.514020 1.098282 0.000000 16 H 2.131389 2.514365 3.120336 1.098228 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): 4.0836467 2.6180340 1.8409725 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 135.6159342921 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.794480257244E-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=8.14D-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 0.001220633 0.000023356 0.000317372 2 1 0.000146260 -0.000010448 0.000099544 3 6 0.001220630 -0.000022217 0.000317379 4 1 0.000146247 0.000010582 0.000099546 5 6 0.000576403 -0.000000453 -0.000251745 6 1 0.000004697 0.000017219 -0.000110102 7 1 0.000064986 -0.000001877 -0.000008184 8 6 0.000576344 0.000001024 -0.000251753 9 1 0.000064976 0.000001940 -0.000008184 10 1 0.000004710 -0.000017210 -0.000110104 11 6 -0.001721621 0.000016736 -0.000041939 12 1 -0.000195586 -0.000008875 -0.000049795 13 1 -0.000095675 -0.000009798 0.000044874 14 6 -0.001721698 -0.000018375 -0.000041971 15 1 -0.000095698 0.000009699 0.000044865 16 1 -0.000195608 0.000008696 -0.000049803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721698 RMS 0.000458856 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 = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013801486 at pt 17 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23492 # 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 1.372240 0.725160 -0.243099 2 1 0 2.010539 1.184650 -1.019544 3 6 0 1.372916 -0.723905 -0.243099 4 1 0 2.011649 -1.182798 -1.019540 5 6 0 0.678559 1.503259 0.592370 6 1 0 0.025165 1.105314 1.379984 7 1 0 0.720637 2.598626 0.534480 8 6 0 0.679956 -1.502651 0.592365 9 1 0 0.723058 -2.597978 0.534475 10 1 0 0.026185 -1.105316 1.379973 11 6 0 -1.955867 0.662595 -0.363589 12 1 0 -2.385338 1.255981 0.454691 13 1 0 -1.520888 1.256355 -1.178767 14 6 0 -1.955239 -0.664371 -0.363630 15 1 0 -1.519697 -1.257667 -1.178845 16 1 0 -2.384146 -1.258214 0.454613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105180 0.000000 3 C 1.449065 2.156852 0.000000 4 H 2.156852 2.367448 1.105180 0.000000 5 C 1.335904 2.115171 2.477983 3.404451 0.000000 6 H 2.143251 3.115403 2.792288 3.865137 1.098007 7 H 2.130514 2.465393 3.474091 4.287290 1.097702 8 C 2.477983 3.404451 1.335904 2.115171 3.005911 9 H 3.474091 4.287290 2.130514 2.465393 4.101887 10 H 2.792288 3.865137 2.143251 3.115403 2.801888 11 C 3.330876 4.054035 3.608005 4.424583 2.925880 12 H 3.858506 4.637045 4.304803 5.239703 3.076940 13 H 3.086719 3.535741 3.629188 4.295769 2.834687 14 C 3.607969 4.424533 3.330869 4.054033 3.542520 15 H 3.629122 4.295678 3.086703 3.535730 3.948702 16 H 4.304767 5.239654 3.858472 4.637006 4.126121 6 7 8 9 10 6 H 0.000000 7 H 1.851631 0.000000 8 C 2.801888 4.101887 0.000000 9 H 3.862164 5.196605 1.097702 0.000000 10 H 2.210630 3.862164 1.098007 1.851631 0.000000 11 C 2.675918 3.423218 3.542556 4.314452 3.177114 12 H 2.586386 3.384692 4.126140 4.951917 3.499616 13 H 2.993376 3.124315 3.948763 4.777695 3.810259 14 C 3.177102 4.314402 2.925900 3.423259 2.675935 15 H 3.810234 4.777612 2.834727 3.124396 2.993412 16 H 3.499623 4.951896 3.076922 3.384681 2.586382 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098305 1.848096 0.000000 14 C 1.326966 2.131287 2.131266 0.000000 15 H 2.131265 3.120288 2.514021 1.098305 0.000000 16 H 2.131287 2.514195 3.120288 1.098241 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): 4.0915162 2.5766906 1.8185648 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 135.3888090663 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.792026741373E-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 0.001174452 0.000027925 0.000317371 2 1 0.000139475 -0.000011225 0.000102926 3 6 0.001174458 -0.000026831 0.000317380 4 1 0.000139462 0.000011353 0.000102928 5 6 0.000517616 -0.000009396 -0.000279060 6 1 0.000003812 0.000017227 -0.000114536 7 1 0.000057638 -0.000002097 -0.000011249 8 6 0.000517555 0.000009909 -0.000279066 9 1 0.000057629 0.000002152 -0.000011248 10 1 0.000003824 -0.000017219 -0.000114539 11 6 -0.001618900 0.000020890 -0.000014636 12 1 -0.000188149 -0.000011207 -0.000054863 13 1 -0.000085855 -0.000012063 0.000054069 14 6 -0.001618967 -0.000022428 -0.000014666 15 1 -0.000085879 0.000011973 0.000054060 16 1 -0.000188171 0.000011037 -0.000054871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001618967 RMS 0.000435141 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016421817 at pt 17 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.48437 # 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 1.385855 0.725185 -0.239516 2 1 0 2.032788 1.184501 -1.008920 3 6 0 1.386531 -0.723917 -0.239516 4 1 0 2.033898 -1.182628 -1.008916 5 6 0 0.684299 1.503519 0.589030 6 1 0 0.021233 1.105808 1.368677 7 1 0 0.728432 2.598876 0.532435 8 6 0 0.685695 -1.502905 0.589025 9 1 0 0.730852 -2.598220 0.532430 10 1 0 0.022253 -1.105813 1.368667 11 6 0 -1.974327 0.662544 -0.363616 12 1 0 -2.412739 1.255893 0.449956 13 1 0 -1.530248 1.256346 -1.173878 14 6 0 -1.973699 -0.664337 -0.363658 15 1 0 -1.529059 -1.257667 -1.173958 16 1 0 -2.411549 -1.258152 0.449877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105204 0.000000 3 C 1.449102 2.156777 0.000000 4 H 2.156777 2.367129 1.105204 0.000000 5 C 1.335842 2.115098 2.478122 3.404443 0.000000 6 H 2.143211 3.115367 2.792529 3.865321 1.098034 7 H 2.130453 2.465274 3.474184 4.287164 1.097706 8 C 2.478122 3.404443 1.335842 2.115098 3.006424 9 H 3.474184 4.287164 2.130453 2.465274 4.102394 10 H 2.792529 3.865321 2.143211 3.115367 2.802633 11 C 3.363056 4.092166 3.637725 4.459477 2.946704 12 H 3.896965 4.679329 4.339294 5.277051 3.110032 13 H 3.107864 3.567576 3.647201 4.321914 2.841330 14 C 3.637690 4.459429 3.363051 4.092166 3.559799 15 H 3.647137 4.321826 3.107851 3.567567 3.953635 16 H 4.339259 5.277004 3.896932 4.679293 4.150959 6 7 8 9 10 6 H 0.000000 7 H 1.851670 0.000000 8 C 2.802633 4.102394 0.000000 9 H 3.862990 5.197097 1.097706 0.000000 10 H 2.211622 3.862990 1.098034 1.851670 0.000000 11 C 2.679474 3.443428 3.559833 4.330529 3.180286 12 H 2.605915 3.417215 4.150976 4.974249 3.514380 13 H 2.982338 3.132974 3.953694 4.783486 3.801919 14 C 3.180276 4.330480 2.946724 3.443469 2.679491 15 H 3.801896 4.783405 2.841370 3.133056 2.982376 16 H 3.514389 4.974230 3.110015 3.417204 2.605911 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098331 1.848142 0.000000 14 C 1.326882 2.131199 2.131228 0.000000 15 H 2.131227 3.120252 2.514014 1.098331 0.000000 16 H 2.131199 2.514045 3.120252 1.098256 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): 4.1002197 2.5368708 1.7966885 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 135.1695043860 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.789686923361E-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=2.35D-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 0.001129237 0.000032410 0.000317007 2 1 0.000132554 -0.000012004 0.000106028 3 6 0.001129251 -0.000031359 0.000317019 4 1 0.000132541 0.000012126 0.000106031 5 6 0.000466648 -0.000017563 -0.000302944 6 1 0.000003599 0.000017308 -0.000118587 7 1 0.000051327 -0.000002332 -0.000013824 8 6 0.000466585 0.000018026 -0.000302949 9 1 0.000051319 0.000002382 -0.000013823 10 1 0.000003613 -0.000017302 -0.000118590 11 6 -0.001525127 0.000026155 0.000009449 12 1 -0.000181153 -0.000014212 -0.000061857 13 1 -0.000077004 -0.000015014 0.000064747 14 6 -0.001525184 -0.000027602 0.000009420 15 1 -0.000077029 0.000014932 0.000064738 16 1 -0.000181177 0.000014049 -0.000061866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525184 RMS 0.000413663 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019581052 at pt 17 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 6.73382 # 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 1.399578 0.725208 -0.235812 2 1 0 2.055435 1.184364 -0.997752 3 6 0 1.400254 -0.723927 -0.235812 4 1 0 2.056545 -1.182471 -0.997747 5 6 0 0.689678 1.503755 0.585302 6 1 0 0.016765 1.106267 1.356623 7 1 0 0.735721 2.599101 0.529959 8 6 0 0.691074 -1.503136 0.585296 9 1 0 0.738140 -2.598438 0.529954 10 1 0 0.017785 -1.106276 1.356612 11 6 0 -1.992520 0.662499 -0.363366 12 1 0 -2.440981 1.255815 0.444758 13 1 0 -1.538289 1.256333 -1.168001 14 6 0 -1.991893 -0.664309 -0.363408 15 1 0 -1.537102 -1.257663 -1.168081 16 1 0 -2.439794 -1.258100 0.444678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.449135 2.156708 0.000000 4 H 2.156708 2.366835 1.105226 0.000000 5 C 1.335785 2.115033 2.478248 3.404435 0.000000 6 H 2.143182 3.115342 2.792759 3.865499 1.098064 7 H 2.130396 2.465163 3.474266 4.287044 1.097709 8 C 2.478248 3.404435 1.335785 2.115033 3.006891 9 H 3.474266 4.287044 2.130396 2.465163 4.102853 10 H 2.792759 3.865499 2.143182 3.115342 2.803323 11 C 3.395075 4.130464 3.667337 4.494583 2.966794 12 H 3.936320 4.722679 4.374659 5.315430 3.143605 13 H 3.127641 3.598474 3.664075 4.347365 2.845896 14 C 3.667304 4.494536 3.395070 4.130463 3.576503 15 H 3.664013 4.347279 3.127629 3.598467 3.957060 16 H 4.374626 5.315385 3.936290 4.722644 4.176267 6 7 8 9 10 6 H 0.000000 7 H 1.851709 0.000000 8 C 2.803323 4.102853 0.000000 9 H 3.863755 5.197540 1.097709 0.000000 10 H 2.212543 3.863755 1.098064 1.851709 0.000000 11 C 2.681887 3.462911 3.576536 4.346059 3.182485 12 H 2.625715 3.450088 4.176282 4.996933 3.529374 13 H 2.968912 3.139620 3.957118 4.787948 3.791696 14 C 3.182476 4.346013 2.966814 3.462952 2.681904 15 H 3.791675 4.787869 2.845937 3.139702 2.968950 16 H 3.529385 4.996916 3.143589 3.450078 2.625712 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098364 1.848200 0.000000 14 C 1.326808 2.131124 2.131195 0.000000 15 H 2.131195 3.120227 2.513997 1.098363 0.000000 16 H 2.131124 2.513916 3.120228 1.098274 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): 4.1097524 2.4985506 1.7753533 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 134.9581767193 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.787449202912E-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 0.001085079 0.000036810 0.000316389 2 1 0.000125552 -0.000012778 0.000108891 3 6 0.001085100 -0.000035802 0.000316402 4 1 0.000125538 0.000012894 0.000108895 5 6 0.000421875 -0.000025142 -0.000324289 6 1 0.000003927 0.000017436 -0.000122304 7 1 0.000045818 -0.000002575 -0.000016044 8 6 0.000421810 0.000025562 -0.000324293 9 1 0.000045810 0.000002619 -0.000016043 10 1 0.000003940 -0.000017429 -0.000122308 11 6 -0.001438683 0.000032885 0.000031131 12 1 -0.000174224 -0.000018083 -0.000071129 13 1 -0.000069267 -0.000018846 0.000077373 14 6 -0.001438729 -0.000034249 0.000031103 15 1 -0.000069295 0.000018770 0.000077364 16 1 -0.000174251 0.000017928 -0.000071137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438729 RMS 0.000394064 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023480575 at pt 17 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98326 # 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 1.413369 0.725228 -0.231996 2 1 0 2.078400 1.184239 -0.986060 3 6 0 1.414044 -0.723935 -0.231996 4 1 0 2.079510 -1.182325 -0.986055 5 6 0 0.694709 1.503970 0.581194 6 1 0 0.011802 1.106691 1.343837 7 1 0 0.742530 2.599304 0.527069 8 6 0 0.696105 -1.503346 0.581189 9 1 0 0.744949 -2.598634 0.527065 10 1 0 0.012821 -1.106704 1.343825 11 6 0 -2.010422 0.662458 -0.362841 12 1 0 -2.470168 1.255747 0.438966 13 1 0 -1.544845 1.256316 -1.161000 14 6 0 -2.009797 -0.664285 -0.362884 15 1 0 -1.543659 -1.257653 -1.161080 16 1 0 -2.468982 -1.258060 0.438885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.449163 2.156643 0.000000 4 H 2.156643 2.366565 1.105247 0.000000 5 C 1.335735 2.114974 2.478362 3.404427 0.000000 6 H 2.143164 3.115327 2.792978 3.865671 1.098096 7 H 2.130343 2.465059 3.474338 4.286931 1.097713 8 C 2.478362 3.404427 1.335735 2.114974 3.007315 9 H 3.474338 4.286931 2.130343 2.465059 4.103269 10 H 2.792978 3.865670 2.143164 3.115327 2.803961 11 C 3.426865 4.168828 3.696779 4.529808 2.986148 12 H 3.976619 4.767104 4.410945 5.354852 3.177780 13 H 3.145811 3.628182 3.679601 4.371901 2.848187 14 C 3.696747 4.529762 3.426861 4.168829 3.592626 15 H 3.679542 4.371817 3.145801 3.628176 3.958834 16 H 4.410914 5.354809 3.976590 4.767071 4.202142 6 7 8 9 10 6 H 0.000000 7 H 1.851746 0.000000 8 C 2.803961 4.103269 0.000000 9 H 3.864461 5.197939 1.097713 0.000000 10 H 2.213396 3.864461 1.098096 1.851747 0.000000 11 C 2.683185 3.481675 3.592657 4.361046 3.183733 12 H 2.645975 3.483437 4.202155 5.020059 3.544740 13 H 2.952921 3.144086 3.958890 4.790966 3.779462 14 C 3.183726 4.361001 2.986168 3.481715 2.683202 15 H 3.779443 4.790890 2.848230 3.144168 2.952959 16 H 3.544753 5.020044 3.177765 3.483428 2.645973 11 12 13 14 15 11 C 0.000000 12 H 1.098295 0.000000 13 H 1.098402 1.848273 0.000000 14 C 1.326742 2.131062 2.131168 0.000000 15 H 2.131168 3.120215 2.513969 1.098402 0.000000 16 H 2.131062 2.513807 3.120216 1.098295 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): 4.1201200 2.4617157 1.7545722 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 134.7550721631 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.785303307018E-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 0.001042027 0.000041110 0.000315569 2 1 0.000118515 -0.000013538 0.000111524 3 6 0.001042055 -0.000040144 0.000315584 4 1 0.000118501 0.000013648 0.000111529 5 6 0.000382188 -0.000032231 -0.000343696 6 1 0.000004689 0.000017583 -0.000125688 7 1 0.000040944 -0.000002817 -0.000018009 8 6 0.000382119 0.000032612 -0.000343699 9 1 0.000040937 0.000002857 -0.000018007 10 1 0.000004703 -0.000017576 -0.000125694 11 6 -0.001358446 0.000041515 0.000050969 12 1 -0.000166927 -0.000023061 -0.000083125 13 1 -0.000062917 -0.000023806 0.000092470 14 6 -0.001358481 -0.000042802 0.000050943 15 1 -0.000062948 0.000023735 0.000092462 16 1 -0.000166958 0.000022915 -0.000083133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358481 RMS 0.000376126 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 = 0.000000046 at pt 37 Maximum DWI gradient std dev = 0.028390308 at pt 17 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23270 # 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 1.427183 0.725248 -0.228076 2 1 0 2.101601 1.184126 -0.973867 3 6 0 1.427859 -0.723941 -0.228075 4 1 0 2.102711 -1.182190 -0.973862 5 6 0 0.699402 1.504164 0.576716 6 1 0 0.006385 1.107082 1.330338 7 1 0 0.748880 2.599486 0.523780 8 6 0 0.700798 -1.503536 0.576711 9 1 0 0.751298 -2.598811 0.523776 10 1 0 0.007404 -1.107100 1.330326 11 6 0 -2.028006 0.662420 -0.362044 12 1 0 -2.500402 1.255689 0.432426 13 1 0 -1.549739 1.256294 -1.152718 14 6 0 -2.027381 -0.664264 -0.362087 15 1 0 -1.548556 -1.257636 -1.152800 16 1 0 -2.499218 -1.258029 0.432345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.449188 2.156584 0.000000 4 H 2.156584 2.366316 1.105267 0.000000 5 C 1.335690 2.114923 2.478465 3.404419 0.000000 6 H 2.143156 3.115322 2.793185 3.865835 1.098131 7 H 2.130294 2.464964 3.474401 4.286824 1.097716 8 C 2.478465 3.404419 1.335690 2.114923 3.007700 9 H 3.474401 4.286824 2.130294 2.464964 4.103644 10 H 2.793185 3.865835 2.143156 3.115321 2.804547 11 C 3.458355 4.207155 3.725982 4.565055 3.004755 12 H 4.017904 4.812610 4.448194 5.395326 3.212679 13 H 3.162125 3.656430 3.693559 4.395291 2.847985 14 C 3.725951 4.565010 3.458352 4.207157 3.608154 15 H 3.693502 4.395209 3.162117 3.656427 3.958797 16 H 4.448164 5.395284 4.017877 4.812579 4.228679 6 7 8 9 10 6 H 0.000000 7 H 1.851784 0.000000 8 C 2.804548 4.103644 0.000000 9 H 3.865111 5.198297 1.097716 0.000000 10 H 2.214182 3.865110 1.098131 1.851784 0.000000 11 C 2.683398 3.499714 3.608184 4.375481 3.184055 12 H 2.666892 3.517381 4.228690 5.043716 3.560630 13 H 2.934170 3.146182 3.958850 4.792414 3.765080 14 C 3.184050 4.375437 3.004776 3.499754 2.683415 15 H 3.765064 4.792339 2.848028 3.146265 2.934210 16 H 3.560645 5.043702 3.212665 3.517373 2.666891 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098449 1.848362 0.000000 14 C 1.326685 2.131014 2.131146 0.000000 15 H 2.131146 3.120217 2.513929 1.098449 0.000000 16 H 2.131014 2.513719 3.120217 1.098321 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): 4.1313325 2.4263613 1.7343616 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 134.5605140258 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.783239738742E-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=8.08D-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 0.001000109 0.000045268 0.000314538 2 1 0.000111495 -0.000014266 0.000113889 3 6 0.001000146 -0.000044341 0.000314556 4 1 0.000111480 0.000014369 0.000113896 5 6 0.000346884 -0.000038847 -0.000361495 6 1 0.000005795 0.000017715 -0.000128679 7 1 0.000036596 -0.000003050 -0.000019783 8 6 0.000346811 0.000039194 -0.000361499 9 1 0.000036590 0.000003086 -0.000019781 10 1 0.000005811 -0.000017708 -0.000128686 11 6 -0.001283685 0.000052550 0.000069308 12 1 -0.000158743 -0.000029433 -0.000098366 13 1 -0.000058385 -0.000030184 0.000110600 14 6 -0.001283705 -0.000053765 0.000069284 15 1 -0.000058421 0.000030115 0.000110591 16 1 -0.000158778 0.000029296 -0.000098374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283705 RMS 0.000359731 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034640695 at pt 17 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.48214 # 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 1.440975 0.725265 -0.224063 2 1 0 2.124947 1.184023 -0.961205 3 6 0 1.441651 -0.723946 -0.224063 4 1 0 2.126056 -1.182066 -0.961199 5 6 0 0.703767 1.504340 0.571880 6 1 0 0.000568 1.107440 1.316160 7 1 0 0.754784 2.599649 0.520103 8 6 0 0.705162 -1.503707 0.571875 9 1 0 0.757202 -2.598968 0.520099 10 1 0 0.001586 -1.107462 1.316147 11 6 0 -2.045237 0.662387 -0.360975 12 1 0 -2.531780 1.255641 0.424964 13 1 0 -1.552800 1.256265 -1.142979 14 6 0 -2.044614 -0.664247 -0.361018 15 1 0 -1.551618 -1.257611 -1.143062 16 1 0 -2.530598 -1.258010 0.424882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105285 0.000000 3 C 1.449211 2.156529 0.000000 4 H 2.156529 2.366090 1.105285 0.000000 5 C 1.335649 2.114877 2.478559 3.404411 0.000000 6 H 2.143156 3.115324 2.793381 3.865993 1.098167 7 H 2.130248 2.464877 3.474457 4.286725 1.097719 8 C 2.478559 3.404411 1.335649 2.114877 3.008046 9 H 3.474457 4.286725 2.130248 2.464877 4.103982 10 H 2.793381 3.865993 2.143156 3.115324 2.805084 11 C 3.489466 4.245329 3.754870 4.600214 3.022602 12 H 4.060211 4.859187 4.486441 5.436847 3.248415 13 H 3.176327 3.682945 3.705722 4.417294 2.845062 14 C 3.754841 4.600170 3.489464 4.245332 3.623074 15 H 3.705667 4.417214 3.176321 3.682943 3.956786 16 H 4.486413 5.436806 4.060186 4.859158 4.255972 6 7 8 9 10 6 H 0.000000 7 H 1.851820 0.000000 8 C 2.805085 4.103982 0.000000 9 H 3.865704 5.198618 1.097719 0.000000 10 H 2.214902 3.865704 1.098167 1.851820 0.000000 11 C 2.682568 3.517016 3.623102 4.389350 3.183487 12 H 2.688676 3.552029 4.255982 5.067984 3.577207 13 H 2.912468 3.145706 3.956837 4.792156 3.748416 14 C 3.183484 4.389308 3.022623 3.517056 2.682584 15 H 3.748402 4.792083 2.845106 3.145790 2.912507 16 H 3.577224 5.067972 3.248402 3.552022 2.688675 11 12 13 14 15 11 C 0.000000 12 H 1.098351 0.000000 13 H 1.098506 1.848472 0.000000 14 C 1.326635 2.130979 2.131129 0.000000 15 H 2.131129 3.120234 2.513876 1.098506 0.000000 16 H 2.130979 2.513652 3.120234 1.098351 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): 4.1433980 2.3924870 1.7147401 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 134.3748657185 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.781249383512E-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 0.000959338 0.000049190 0.000313202 2 1 0.000104552 -0.000014931 0.000115889 3 6 0.000959380 -0.000048303 0.000313221 4 1 0.000104537 0.000015029 0.000115898 5 6 0.000315600 -0.000044938 -0.000377732 6 1 0.000007164 0.000017790 -0.000131133 7 1 0.000032706 -0.000003261 -0.000021410 8 6 0.000315524 0.000045255 -0.000377737 9 1 0.000032700 0.000003294 -0.000021408 10 1 0.000007179 -0.000017783 -0.000131142 11 6 -0.001213995 0.000066539 0.000086285 12 1 -0.000149037 -0.000037510 -0.000117385 13 1 -0.000056264 -0.000038295 0.000132295 14 6 -0.001213999 -0.000067687 0.000086262 15 1 -0.000056306 0.000038227 0.000132287 16 1 -0.000149079 0.000037384 -0.000117393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213999 RMS 0.000344849 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042590846 at pt 17 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.73158 # OF POINTS ALONG THE PATH = 56 # 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 1.454695 0.725282 -0.219972 2 1 0 2.148331 1.183931 -0.948121 3 6 0 1.455371 -0.723950 -0.219971 4 1 0 2.149441 -1.181952 -0.948114 5 6 0 0.707817 1.504497 0.566704 6 1 0 -0.005582 1.107764 1.301360 7 1 0 0.760255 2.599794 0.516052 8 6 0 0.709212 -1.503860 0.566698 9 1 0 0.762672 -2.599108 0.516049 10 1 0 -0.004564 -1.107791 1.301346 11 6 0 -2.062085 0.662357 -0.359641 12 1 0 -2.564381 1.255604 0.416382 13 1 0 -1.553876 1.256228 -1.131592 14 6 0 -2.061462 -0.664233 -0.359684 15 1 0 -1.552696 -1.257576 -1.131675 16 1 0 -2.563200 -1.258003 0.416299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.449232 2.156480 0.000000 4 H 2.156480 2.365884 1.105302 0.000000 5 C 1.335612 2.114838 2.478642 3.404403 0.000000 6 H 2.143164 3.115334 2.793565 3.866142 1.098205 7 H 2.130205 2.464798 3.474506 4.286634 1.097722 8 C 2.478642 3.404403 1.335612 2.114838 3.008356 9 H 3.474506 4.286634 2.130205 2.464798 4.104284 10 H 2.793565 3.866142 2.143163 3.115334 2.805572 11 C 3.520115 4.283218 3.783365 4.635163 3.039683 12 H 4.103554 4.906797 4.525702 5.479384 3.285091 13 H 3.188174 3.707456 3.715875 4.437674 2.839208 14 C 3.783336 4.635120 3.520114 4.283222 3.637374 15 H 3.715822 4.437596 3.188170 3.707457 3.952652 16 H 4.525676 5.479344 4.103531 4.906770 4.284108 6 7 8 9 10 6 H 0.000000 7 H 1.851856 0.000000 8 C 2.805572 4.104284 0.000000 9 H 3.866242 5.198903 1.097722 0.000000 10 H 2.215555 3.866242 1.098205 1.851856 0.000000 11 C 2.680768 3.533568 3.637401 4.402640 3.182090 12 H 2.711548 3.587476 4.284115 5.092938 3.594643 13 H 2.887648 3.142468 3.952701 4.790067 3.729363 14 C 3.182088 4.402599 3.039703 3.533608 2.680783 15 H 3.729351 4.789996 2.839253 3.142552 2.887688 16 H 3.594662 5.092927 3.285080 3.587470 2.711548 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.098576 1.848606 0.000000 14 C 1.326590 2.130958 2.131117 0.000000 15 H 2.131117 3.120266 2.513805 1.098576 0.000000 16 H 2.130958 2.513607 3.120266 1.098387 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): 4.1563145 2.3600897 1.6957260 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 134.1984703610 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.779323365793E-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=2.75D-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= 41 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 0.000919704 0.000052728 0.000311355 2 1 0.000097766 -0.000015490 0.000117357 3 6 0.000919752 -0.000051879 0.000311377 4 1 0.000097750 0.000015583 0.000117368 5 6 0.000288277 -0.000050363 -0.000392134 6 1 0.000008705 0.000017749 -0.000132813 7 1 0.000029242 -0.000003439 -0.000022905 8 6 0.000288197 0.000050654 -0.000392141 9 1 0.000029236 0.000003468 -0.000022902 10 1 0.000008722 -0.000017741 -0.000132824 11 6 -0.001149259 0.000084002 0.000101827 12 1 -0.000137059 -0.000047593 -0.000140622 13 1 -0.000057316 -0.000048439 0.000157944 14 6 -0.001149243 -0.000085089 0.000101807 15 1 -0.000057366 0.000048368 0.000157937 16 1 -0.000137109 0.000047481 -0.000140629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149259 RMS 0.000331517 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052555591 at pt 17 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98101 # OF POINTS ALONG THE PATH = 57 # 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 1.468289 0.725298 -0.215821 2 1 0 2.171633 1.183849 -0.934684 3 6 0 1.468965 -0.723953 -0.215820 4 1 0 2.172743 -1.181849 -0.934675 5 6 0 0.711575 1.504636 0.561218 6 1 0 -0.011968 1.108053 1.286026 7 1 0 0.765311 2.599923 0.511649 8 6 0 0.712970 -1.503995 0.561212 9 1 0 0.767728 -2.599232 0.511646 10 1 0 -0.010951 -1.108086 1.286011 11 6 0 -2.078523 0.662330 -0.358054 12 1 0 -2.598248 1.255578 0.406465 13 1 0 -1.552865 1.256182 -1.118367 14 6 0 -2.077901 -0.664222 -0.358098 15 1 0 -1.551687 -1.257530 -1.118450 16 1 0 -2.597070 -1.258008 0.406381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.449252 2.156436 0.000000 4 H 2.156436 2.365699 1.105316 0.000000 5 C 1.335580 2.114804 2.478717 3.404395 0.000000 6 H 2.143177 3.115350 2.793735 3.866281 1.098243 7 H 2.130167 2.464728 3.474550 4.286551 1.097724 8 C 2.478717 3.404395 1.335579 2.114804 3.008631 9 H 3.474550 4.286551 2.130166 2.464728 4.104551 10 H 2.793734 3.866281 2.143177 3.115350 2.806009 11 C 3.550221 4.320683 3.811388 4.669770 3.056008 12 H 4.147911 4.955360 4.565962 5.522868 3.322786 13 H 3.197467 3.729725 3.723840 4.456220 2.830268 14 C 3.811361 4.669727 3.550221 4.320689 3.651062 15 H 3.723789 4.456143 3.197465 3.729729 3.946289 16 H 4.565937 5.522829 4.147889 4.955335 4.313155 6 7 8 9 10 6 H 0.000000 7 H 1.851890 0.000000 8 C 2.806009 4.104551 0.000000 9 H 3.866724 5.199155 1.097724 0.000000 10 H 2.216140 3.866724 1.098243 1.851890 0.000000 11 C 2.678118 3.549372 3.651088 4.415349 3.179965 12 H 2.735734 3.623791 4.313161 5.118634 3.613118 13 H 2.859617 3.136324 3.946336 4.786053 3.707870 14 C 3.179965 4.415309 3.056028 3.549411 2.678132 15 H 3.707860 4.785984 2.830314 3.136409 2.859656 16 H 3.613139 5.118624 3.322776 3.623786 2.735733 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098659 1.848767 0.000000 14 C 1.326552 2.130950 2.131108 0.000000 15 H 2.131108 3.120316 2.513712 1.098659 0.000000 16 H 2.130950 2.513586 3.120316 1.098429 1.848767 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): 4.1700595 2.3291525 1.6773328 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 134.0315527567 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.777453147648E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000881171 0.000055664 0.000308662 2 1 0.000091235 -0.000015880 0.000118046 3 6 0.000881224 -0.000054853 0.000308687 4 1 0.000091218 0.000015967 0.000118059 5 6 0.000265159 -0.000054908 -0.000404055 6 1 0.000010328 0.000017517 -0.000133381 7 1 0.000026200 -0.000003565 -0.000024258 8 6 0.000265075 0.000055178 -0.000404065 9 1 0.000026194 0.000003592 -0.000024255 10 1 0.000010345 -0.000017508 -0.000133394 11 6 -0.001089626 0.000105289 0.000115635 12 1 -0.000122002 -0.000059887 -0.000168227 13 1 -0.000062408 -0.000060810 0.000187585 14 6 -0.001089583 -0.000106323 0.000115614 15 1 -0.000062468 0.000060731 0.000187579 16 1 -0.000122062 0.000059796 -0.000168233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089626 RMS 0.000319817 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064709168 at pt 12 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.23044 # OF POINTS ALONG THE PATH = 58 # 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 1.481704 0.725314 -0.211635 2 1 0 2.194710 1.183778 -0.920990 3 6 0 1.482380 -0.723957 -0.211633 4 1 0 2.195821 -1.181756 -0.920980 5 6 0 0.715078 1.504757 0.555467 6 1 0 -0.018461 1.108308 1.270290 7 1 0 0.769980 2.600035 0.506925 8 6 0 0.716473 -1.504113 0.555461 9 1 0 0.772397 -2.599339 0.506923 10 1 0 -0.017445 -1.108347 1.270274 11 6 0 -2.094537 0.662305 -0.356238 12 1 0 -2.633379 1.255564 0.394992 13 1 0 -1.549744 1.256124 -1.103132 14 6 0 -2.093916 -0.664212 -0.356282 15 1 0 -1.548567 -1.257470 -1.103216 16 1 0 -2.632202 -1.258026 0.394908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105329 0.000000 3 C 1.449271 2.156398 0.000000 4 H 2.156398 2.365534 1.105329 0.000000 5 C 1.335550 2.114773 2.478782 3.404387 0.000000 6 H 2.143194 3.115370 2.793889 3.866408 1.098282 7 H 2.130131 2.464667 3.474588 4.286477 1.097727 8 C 2.478782 3.404387 1.335550 2.114773 3.008871 9 H 3.474588 4.286477 2.130131 2.464667 4.104784 10 H 2.793889 3.866408 2.143194 3.115370 2.806395 11 C 3.579718 4.357582 3.838876 4.703900 3.071623 12 H 4.193218 5.004739 4.607165 5.567180 3.361550 13 H 3.204092 3.749580 3.729513 4.472773 2.818189 14 C 3.838849 4.703857 3.579718 4.357589 3.664173 15 H 3.729463 4.472697 3.204091 3.749585 3.937667 16 H 4.607142 5.567142 4.193198 5.004717 4.343159 6 7 8 9 10 6 H 0.000000 7 H 1.851921 0.000000 8 C 2.806395 4.104784 0.000000 9 H 3.867148 5.199375 1.097727 0.000000 10 H 2.216656 3.867148 1.098282 1.851922 0.000000 11 C 2.674809 3.564450 3.664197 4.427491 3.177273 12 H 2.761455 3.661009 4.343164 5.145106 3.632810 13 H 2.828393 3.127219 3.937712 4.780084 3.683981 14 C 3.177276 4.427453 3.071643 3.564490 2.674822 15 H 3.683974 4.780017 2.818235 3.127305 2.828432 16 H 3.632833 5.145097 3.361541 3.661006 2.761453 11 12 13 14 15 11 C 0.000000 12 H 1.098478 0.000000 13 H 1.098758 1.848957 0.000000 14 C 1.326518 2.130956 2.131102 0.000000 15 H 2.131102 3.120382 2.513594 1.098758 0.000000 16 H 2.130956 2.513590 3.120382 1.098478 1.848957 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): 4.1845793 2.2996287 1.6595621 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 133.8740805640 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.775630936685E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=5.83D-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 0.000843674 0.000057727 0.000304657 2 1 0.000085070 -0.000016029 0.000117643 3 6 0.000843731 -0.000056952 0.000304685 4 1 0.000085052 0.000016110 0.000117658 5 6 0.000246754 -0.000058291 -0.000412440 6 1 0.000011938 0.000017011 -0.000132416 7 1 0.000023611 -0.000003622 -0.000025423 8 6 0.000246666 0.000058544 -0.000412453 9 1 0.000023605 0.000003646 -0.000025420 10 1 0.000011955 -0.000017000 -0.000132431 11 6 -0.001035502 0.000130384 0.000127157 12 1 -0.000103095 -0.000074408 -0.000199807 13 1 -0.000072393 -0.000075379 0.000220632 14 6 -0.001035432 -0.000131362 0.000127141 15 1 -0.000072467 0.000075289 0.000220629 16 1 -0.000103167 0.000074332 -0.000199811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035502 RMS 0.000309841 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 = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079549441 at pt 143 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.47987 # OF POINTS ALONG THE PATH = 59 # 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 1.494891 0.725329 -0.207441 2 1 0 2.217414 1.183716 -0.907166 3 6 0 1.495567 -0.723960 -0.207439 4 1 0 2.218526 -1.181674 -0.907154 5 6 0 0.718386 1.504862 0.549519 6 1 0 -0.024891 1.108527 1.254334 7 1 0 0.774309 2.600131 0.501928 8 6 0 0.719780 -1.504214 0.549513 9 1 0 0.776726 -2.599431 0.501925 10 1 0 -0.023876 -1.108571 1.254316 11 6 0 -2.110141 0.662283 -0.354232 12 1 0 -2.669702 1.255562 0.381758 13 1 0 -1.544617 1.256050 -1.085767 14 6 0 -2.109520 -0.664205 -0.354276 15 1 0 -1.543441 -1.257393 -1.085852 16 1 0 -2.668526 -1.258057 0.381674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449289 2.156365 0.000000 4 H 2.156365 2.365391 1.105339 0.000000 5 C 1.335522 2.114746 2.478838 3.404378 0.000000 6 H 2.143213 3.115392 2.794026 3.866519 1.098319 7 H 2.130099 2.464615 3.474621 4.286412 1.097729 8 C 2.478838 3.404378 1.335522 2.114746 3.009076 9 H 3.474621 4.286412 2.130099 2.464615 4.104983 10 H 2.794026 3.866519 2.143213 3.115392 2.806728 11 C 3.608570 4.393787 3.865792 4.737432 3.086628 12 H 4.239356 5.054739 4.649207 5.612147 3.401387 13 H 3.208073 3.766963 3.732910 4.487276 2.803079 14 C 3.865766 4.737390 3.608571 4.393795 3.676785 15 H 3.732862 4.487202 3.208073 3.766970 3.926876 16 H 4.649184 5.612109 4.239337 5.054719 4.374136 6 7 8 9 10 6 H 0.000000 7 H 1.851950 0.000000 8 C 2.806728 4.104983 0.000000 9 H 3.867514 5.199563 1.097729 0.000000 10 H 2.217099 3.867514 1.098319 1.851950 0.000000 11 C 2.671121 3.578871 3.676808 4.439120 3.174248 12 H 2.788912 3.699124 4.374139 5.172357 3.653885 13 H 2.794173 3.115244 3.926919 4.772226 3.657879 14 C 3.174253 4.439082 3.086648 3.578911 2.671132 15 H 3.657874 4.772160 2.803125 3.115330 2.794211 16 H 3.653910 5.172349 3.401379 3.699122 2.788911 11 12 13 14 15 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.098873 1.849175 0.000000 14 C 1.326488 2.130975 2.131097 0.000000 15 H 2.131097 3.120463 2.513444 1.098873 0.000000 16 H 2.130975 2.513619 3.120463 1.098531 1.849175 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): 4.1997780 2.2714221 1.6423937 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 133.7255879905 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.773850444918E-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=1.90D-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 0.000807104 0.000058626 0.000298760 2 1 0.000079373 -0.000015861 0.000115800 3 6 0.000807165 -0.000057886 0.000298791 4 1 0.000079355 0.000015938 0.000115817 5 6 0.000233802 -0.000060216 -0.000415824 6 1 0.000013471 0.000016156 -0.000129466 7 1 0.000021535 -0.000003594 -0.000026321 8 6 0.000233711 0.000060457 -0.000415843 9 1 0.000021529 0.000003617 -0.000026318 10 1 0.000013488 -0.000016146 -0.000129485 11 6 -0.000987522 0.000158610 0.000135595 12 1 -0.000079848 -0.000090800 -0.000234093 13 1 -0.000087861 -0.000091720 0.000255550 14 6 -0.000987418 -0.000159544 0.000135582 15 1 -0.000087948 0.000091614 0.000255550 16 1 -0.000079935 0.000090749 -0.000234095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987522 RMS 0.000301615 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097648766 at pt 142 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72931 # OF POINTS ALONG THE PATH = 60 # 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 1.507813 0.725345 -0.203272 2 1 0 2.239593 1.183665 -0.893366 3 6 0 1.508489 -0.723963 -0.203270 4 1 0 2.240706 -1.181603 -0.893352 5 6 0 0.721584 1.504949 0.543461 6 1 0 -0.031049 1.108708 1.238385 7 1 0 0.778371 2.600212 0.496721 8 6 0 0.722978 -1.504298 0.543455 9 1 0 0.780787 -2.599508 0.496719 10 1 0 -0.030036 -1.108757 1.238366 11 6 0 -2.125387 0.662262 -0.352092 12 1 0 -2.707066 1.255573 0.366604 13 1 0 -1.537749 1.255960 -1.066239 14 6 0 -2.124766 -0.664198 -0.352137 15 1 0 -1.536574 -1.257298 -1.066324 16 1 0 -2.705891 -1.258101 0.366519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 C 1.449308 2.156337 0.000000 4 H 2.156337 2.365268 1.105346 0.000000 5 C 1.335496 2.114721 2.478886 3.404368 0.000000 6 H 2.143231 3.115413 2.794142 3.866613 1.098354 7 H 2.130072 2.464572 3.474651 4.286356 1.097730 8 C 2.478886 3.404368 1.335496 2.114721 3.009247 9 H 3.474651 4.286357 2.130072 2.464572 4.105150 10 H 2.794142 3.866613 2.143231 3.115413 2.807006 11 C 3.636793 4.429208 3.892149 4.770280 3.101190 12 H 4.286153 5.105108 4.691932 5.657540 3.442253 13 H 3.209628 3.781987 3.734217 4.499814 2.785268 14 C 3.892123 4.770237 3.636795 4.429218 3.689039 15 H 3.734170 4.499740 3.209630 3.781997 3.914166 16 H 4.691910 5.657503 4.286136 5.105090 4.406057 6 7 8 9 10 6 H 0.000000 7 H 1.851975 0.000000 8 C 2.807006 4.105150 0.000000 9 H 3.867817 5.199721 1.097730 0.000000 10 H 2.217465 3.867817 1.098354 1.851975 0.000000 11 C 2.667430 3.592762 3.689060 4.450334 3.171208 12 H 2.818269 3.738081 4.406060 5.200356 3.676481 13 H 2.757375 3.100688 3.914208 4.762676 3.629916 14 C 3.171216 4.450297 3.101209 3.592801 2.667438 15 H 3.629914 4.762611 2.785314 3.100773 2.757411 16 H 3.676508 5.200347 3.442246 3.738080 2.818265 11 12 13 14 15 11 C 0.000000 12 H 1.098586 0.000000 13 H 1.099000 1.849416 0.000000 14 C 1.326461 2.131005 2.131089 0.000000 15 H 2.131089 3.120554 2.513259 1.099000 0.000000 16 H 2.131005 2.513675 3.120554 1.098586 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): 4.2155092 2.2443679 1.6257759 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 133.5849883889 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.772107941641E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.000771315 0.000058102 0.000290336 2 1 0.000074209 -0.000015322 0.000112190 3 6 0.000771379 -0.000057397 0.000290374 4 1 0.000074191 0.000015396 0.000112210 5 6 0.000227169 -0.000060433 -0.000412443 6 1 0.000014903 0.000014907 -0.000124146 7 1 0.000020049 -0.000003473 -0.000026824 8 6 0.000227074 0.000060670 -0.000412469 9 1 0.000020044 0.000003494 -0.000026821 10 1 0.000014920 -0.000014895 -0.000124167 11 6 -0.000946457 0.000188410 0.000139943 12 1 -0.000052342 -0.000108213 -0.000268718 13 1 -0.000108795 -0.000108876 0.000289658 14 6 -0.000946317 -0.000189304 0.000139933 15 1 -0.000108898 0.000108749 0.000289661 16 1 -0.000052444 0.000108189 -0.000268717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946457 RMS 0.000294990 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118925142 at pt 48 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 8.97874 # OF POINTS ALONG THE PATH = 61 # 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 1.520457 0.725360 -0.199163 2 1 0 2.261113 1.183625 -0.879764 3 6 0 1.521133 -0.723966 -0.199160 4 1 0 2.262228 -1.181542 -0.879748 5 6 0 0.724789 1.505018 0.537402 6 1 0 -0.036692 1.108848 1.222711 7 1 0 0.782267 2.600278 0.491390 8 6 0 0.726181 -1.504364 0.537395 9 1 0 0.784684 -2.599570 0.491389 10 1 0 -0.035681 -1.108902 1.222689 11 6 0 -2.140374 0.662243 -0.349893 12 1 0 -2.745238 1.255596 0.349449 13 1 0 -1.529591 1.255852 -1.044639 14 6 0 -2.139754 -0.664193 -0.349938 15 1 0 -1.528417 -1.257184 -1.044724 16 1 0 -2.744064 -1.258158 0.349364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449326 2.156315 0.000000 4 H 2.156315 2.365167 1.105349 0.000000 5 C 1.335471 2.114698 2.478923 3.404356 0.000000 6 H 2.143245 3.115430 2.794234 3.866685 1.098386 7 H 2.130048 2.464540 3.474677 4.286312 1.097732 8 C 2.478923 3.404356 1.335471 2.114698 3.009383 9 H 3.474677 4.286312 2.130048 2.464540 4.105283 10 H 2.794234 3.866685 2.143245 3.115430 2.807225 11 C 3.664476 4.463820 3.918026 4.802415 3.115561 12 H 4.333391 5.155551 4.735141 5.703094 3.484053 13 H 3.209212 3.794975 3.733823 4.510650 2.765350 14 C 3.918001 4.802372 3.664479 4.463832 3.701142 15 H 3.733776 4.510577 3.209215 3.794987 3.899977 16 H 4.735120 5.703057 4.333376 5.155535 4.438856 6 7 8 9 10 6 H 0.000000 7 H 1.851996 0.000000 8 C 2.807225 4.105283 0.000000 9 H 3.868055 5.199848 1.097732 0.000000 10 H 2.217750 3.868055 1.098386 1.851996 0.000000 11 C 2.664211 3.606324 3.701163 4.461293 3.168549 12 H 2.849622 3.777779 4.438858 5.229034 3.700689 13 H 2.718682 3.084081 3.900017 4.751792 3.600640 14 C 3.168560 4.461257 3.115579 3.606363 2.664217 15 H 3.600640 4.751728 2.765395 3.084166 2.718715 16 H 3.700718 5.229026 3.484046 3.777780 2.849617 11 12 13 14 15 11 C 0.000000 12 H 1.098639 0.000000 13 H 1.099135 1.849670 0.000000 14 C 1.326435 2.131042 2.131075 0.000000 15 H 2.131075 3.120646 2.513036 1.099135 0.000000 16 H 2.131042 2.513754 3.120646 1.098639 1.849670 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): 4.2315720 2.2182195 1.6096176 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 133.4504256660 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.770403334199E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=5.83D-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 0.000736140 0.000055996 0.000278805 2 1 0.000069584 -0.000014388 0.000106592 3 6 0.000736202 -0.000055327 0.000278845 4 1 0.000069565 0.000014458 0.000106615 5 6 0.000227590 -0.000058828 -0.000400498 6 1 0.000016272 0.000013272 -0.000116251 7 1 0.000019237 -0.000003262 -0.000026780 8 6 0.000227495 0.000059067 -0.000400531 9 1 0.000019230 0.000003282 -0.000026778 10 1 0.000016289 -0.000013260 -0.000116275 11 6 -0.000913025 0.000217234 0.000139116 12 1 -0.000021566 -0.000125230 -0.000300197 13 1 -0.000134183 -0.000125302 0.000319205 14 6 -0.000912846 -0.000218097 0.000139111 15 1 -0.000134301 0.000125151 0.000319212 16 1 -0.000021683 0.000125234 -0.000300191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913025 RMS 0.000289537 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138438022 at pt 140 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22819 # 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 1.532833 0.725375 -0.195147 2 1 0 2.281867 1.183595 -0.866550 3 6 0 1.533510 -0.723970 -0.195143 4 1 0 2.282983 -1.181493 -0.866531 5 6 0 0.728143 1.505070 0.531465 6 1 0 -0.041557 1.108945 1.207601 7 1 0 0.786138 2.600328 0.486044 8 6 0 0.729535 -1.504413 0.531458 9 1 0 0.788553 -2.599616 0.486043 10 1 0 -0.040548 -1.109003 1.207577 11 6 0 -2.155256 0.662223 -0.347727 12 1 0 -2.783914 1.255627 0.330334 13 1 0 -1.520776 1.255727 -1.021214 14 6 0 -2.154636 -0.664188 -0.347772 15 1 0 -1.519602 -1.257054 -1.021298 16 1 0 -2.782740 -1.258224 0.330250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.449345 2.156300 0.000000 4 H 2.156300 2.365088 1.105350 0.000000 5 C 1.335446 2.114676 2.478950 3.404342 0.000000 6 H 2.143253 3.115442 2.794299 3.866733 1.098414 7 H 2.130029 2.464518 3.474699 4.286278 1.097732 8 C 2.478951 3.404342 1.335446 2.114676 3.009483 9 H 3.474699 4.286278 2.130029 2.464518 4.105382 10 H 2.794299 3.866733 2.143253 3.115442 2.807382 11 C 3.691784 4.497674 3.943578 4.833882 3.130073 12 H 4.380822 5.205752 4.778606 5.748520 3.526643 13 H 3.207521 3.806470 3.732326 4.520238 2.744197 14 C 3.943553 4.833839 3.691787 4.497687 3.713375 15 H 3.732280 4.520164 3.207523 3.806484 3.884940 16 H 4.778585 5.748482 4.380808 5.205739 4.472424 6 7 8 9 10 6 H 0.000000 7 H 1.852011 0.000000 8 C 2.807382 4.105382 0.000000 9 H 3.868224 5.199944 1.097732 0.000000 10 H 2.217949 3.868224 1.098414 1.852012 0.000000 11 C 2.662016 3.619837 3.713394 4.472223 3.166734 12 H 2.882990 3.818079 4.472425 5.258295 3.726538 13 H 2.679039 3.066207 3.884979 4.740095 3.570789 14 C 3.166747 4.472187 3.130091 3.619875 2.662018 15 H 3.570793 4.740032 2.744241 3.066290 2.679068 16 H 3.726569 5.258286 3.526637 3.818081 2.882982 11 12 13 14 15 11 C 0.000000 12 H 1.098684 0.000000 13 H 1.099271 1.849919 0.000000 14 C 1.326411 2.131081 2.131051 0.000000 15 H 2.131051 3.120730 2.512781 1.099271 0.000000 16 H 2.131081 2.513851 3.120730 1.098684 1.849919 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): 4.2477134 2.1926509 1.5937880 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 133.3192407636 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.768740735653E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000701438 0.000052296 0.000263774 2 1 0.000065449 -0.000013083 0.000098968 3 6 0.000701497 -0.000051660 0.000263815 4 1 0.000065432 0.000013149 0.000098992 5 6 0.000235269 -0.000055465 -0.000378654 6 1 0.000017644 0.000011331 -0.000105891 7 1 0.000019155 -0.000002980 -0.000026025 8 6 0.000235174 0.000055710 -0.000378693 9 1 0.000019149 0.000003001 -0.000026023 10 1 0.000017658 -0.000011318 -0.000105916 11 6 -0.000887524 0.000241756 0.000132219 12 1 0.000010352 -0.000139955 -0.000324357 13 1 -0.000161735 -0.000139018 0.000339954 14 6 -0.000887309 -0.000242594 0.000132218 15 1 -0.000161868 0.000138844 0.000339966 16 1 0.000010220 0.000139988 -0.000324347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887524 RMS 0.000284511 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 = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158304801 at pt 93 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 9.47763 # 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 1.544978 0.725390 -0.191257 2 1 0 2.301783 1.183576 -0.853908 3 6 0 1.545655 -0.723974 -0.191253 4 1 0 2.302901 -1.181456 -0.853887 5 6 0 0.731809 1.505103 0.525789 6 1 0 -0.045387 1.108997 1.193344 7 1 0 0.790147 2.600361 0.480811 8 6 0 0.733200 -1.504442 0.525781 9 1 0 0.792562 -2.599645 0.480810 10 1 0 -0.044380 -1.109058 1.193317 11 6 0 -2.170225 0.662204 -0.345697 12 1 0 -2.822730 1.255663 0.309448 13 1 0 -1.512066 1.255593 -0.996380 14 6 0 -2.169606 -0.664183 -0.345741 15 1 0 -1.510893 -1.256913 -0.996464 16 1 0 -2.821557 -1.258294 0.309364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.449364 2.156290 0.000000 4 H 2.156290 2.365032 1.105349 0.000000 5 C 1.335422 2.114655 2.478967 3.404326 0.000000 6 H 2.143253 3.115447 2.794334 3.866754 1.098437 7 H 2.130014 2.464508 3.474718 4.286255 1.097732 8 C 2.478967 3.404326 1.335422 2.114655 3.009545 9 H 3.474718 4.286255 2.130014 2.464508 4.105444 10 H 2.794334 3.866754 2.143253 3.115447 2.807472 11 C 3.718948 4.530890 3.969018 4.864791 3.145117 12 H 4.428179 5.255400 4.822079 5.793530 3.569842 13 H 3.205441 3.817189 3.730492 4.529181 2.722908 14 C 3.968993 4.864747 3.718951 4.530905 3.726066 15 H 3.730446 4.529107 3.205444 3.817204 3.869844 16 H 4.822058 5.793491 4.428165 5.255390 4.506618 6 7 8 9 10 6 H 0.000000 7 H 1.852022 0.000000 8 C 2.807472 4.105444 0.000000 9 H 3.868318 5.200006 1.097732 0.000000 10 H 2.218055 3.868318 1.098437 1.852023 0.000000 11 C 2.661430 3.633644 3.726084 4.483401 3.166252 12 H 2.918291 3.858816 4.506619 5.288015 3.753979 13 H 2.639609 3.048062 3.869882 4.728241 3.541250 14 C 3.166268 4.483365 3.145134 3.633682 2.661428 15 H 3.541257 4.728180 2.722950 3.048144 2.639634 16 H 3.754012 5.288006 3.569835 3.858818 2.918280 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.099396 1.850143 0.000000 14 C 1.326387 2.131115 2.131016 0.000000 15 H 2.131016 3.120795 2.512506 1.099396 0.000000 16 H 2.131115 2.513957 3.120795 1.098713 1.850143 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): 4.2636382 2.1672860 1.5781294 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 133.1881463598 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.767127844418E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 0.000667154 0.000047144 0.000245220 2 1 0.000061737 -0.000011476 0.000089532 3 6 0.000667209 -0.000046542 0.000245263 4 1 0.000061720 0.000011539 0.000089557 5 6 0.000249383 -0.000050591 -0.000346703 6 1 0.000019049 0.000009229 -0.000093558 7 1 0.000019785 -0.000002655 -0.000024455 8 6 0.000249291 0.000050849 -0.000346748 9 1 0.000019780 0.000002675 -0.000024452 10 1 0.000019061 -0.000009215 -0.000093585 11 6 -0.000869323 0.000258493 0.000118937 12 1 0.000040220 -0.000150333 -0.000337277 13 1 -0.000187956 -0.000148014 0.000348292 14 6 -0.000869089 -0.000259313 0.000118933 15 1 -0.000188097 0.000147816 0.000348307 16 1 0.000040078 0.000150392 -0.000337264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869323 RMS 0.000278972 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 = 0.000000476 at pt 13 Maximum DWI gradient std dev = 0.175545356 at pt 92 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.72707 # 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 1.556935 0.725405 -0.187528 2 1 0 2.320818 1.183569 -0.842016 3 6 0 1.557613 -0.723978 -0.187523 4 1 0 2.321938 -1.181431 -0.841992 5 6 0 0.735947 1.505115 0.520508 6 1 0 -0.047954 1.109000 1.180200 7 1 0 0.794473 2.600375 0.475838 8 6 0 0.737337 -1.504450 0.520499 9 1 0 0.796888 -2.599655 0.475838 10 1 0 -0.046950 -1.109063 1.180170 11 6 0 -2.185483 0.662185 -0.343906 12 1 0 -2.861306 1.255697 0.287125 13 1 0 -1.504254 1.255456 -0.970692 14 6 0 -2.184864 -0.664178 -0.343950 15 1 0 -1.503081 -1.256771 -0.970776 16 1 0 -2.860132 -1.258362 0.287042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 C 1.449383 2.156288 0.000000 4 H 2.156288 2.365000 1.105345 0.000000 5 C 1.335397 2.114636 2.478971 3.404307 0.000000 6 H 2.143244 3.115446 2.794337 3.866746 1.098454 7 H 2.130003 2.464510 3.474731 4.286244 1.097732 8 C 2.478971 3.404307 1.335397 2.114636 3.009565 9 H 3.474731 4.286244 2.130003 2.464510 4.105465 10 H 2.794337 3.866746 2.143244 3.115446 2.807491 11 C 3.746218 4.563629 3.994580 4.895289 3.161091 12 H 4.475194 5.304204 4.865310 5.837852 3.613434 13 H 3.203932 3.827911 3.729148 4.538142 2.702685 14 C 3.994555 4.895244 3.746222 4.563645 3.739552 15 H 3.729102 4.538066 3.203935 3.827928 3.855540 16 H 4.865289 5.837812 4.475182 5.304195 4.541266 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 2.807491 4.105465 0.000000 9 H 3.868334 5.200031 1.097732 0.000000 10 H 2.218063 3.868334 1.098454 1.852029 0.000000 11 C 2.663000 3.648109 3.739570 4.495122 3.167562 12 H 2.955343 3.899807 4.541267 5.318058 3.782885 13 H 2.601652 3.030743 3.855576 4.716947 3.512961 14 C 3.167581 4.495087 3.161106 3.648146 2.662994 15 H 3.512970 4.716887 2.702725 3.030823 2.601673 16 H 3.782919 5.318048 3.613426 3.899809 2.955328 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099502 1.850323 0.000000 14 C 1.326363 2.131138 2.130969 0.000000 15 H 2.130969 3.120831 2.512227 1.099502 0.000000 16 H 2.131138 2.514059 3.120831 1.098723 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): 4.2790313 2.1417591 1.5624857 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 133.0536813351 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.765573769545E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=1.98D-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 0.000633343 0.000040864 0.000223648 2 1 0.000058391 -0.000009681 0.000078788 3 6 0.000633392 -0.000040294 0.000223692 4 1 0.000058376 0.000009741 0.000078814 5 6 0.000267744 -0.000044625 -0.000306196 6 1 0.000020430 0.000007150 -0.000080111 7 1 0.000020993 -0.000002314 -0.000022082 8 6 0.000267657 0.000044900 -0.000306245 9 1 0.000020989 0.000002335 -0.000022079 10 1 0.000020440 -0.000007135 -0.000080138 11 6 -0.000856440 0.000264893 0.000099964 12 1 0.000064485 -0.000154753 -0.000336702 13 1 -0.000208903 -0.000150916 0.000342677 14 6 -0.000856191 -0.000265699 0.000099965 15 1 -0.000209046 0.000150700 0.000342693 16 1 0.000064340 0.000154834 -0.000336687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856440 RMS 0.000272089 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 = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188389741 at pt 138 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97650 # 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 1.568745 0.725420 -0.183990 2 1 0 2.338952 1.183574 -0.831023 3 6 0 1.569423 -0.723982 -0.183984 4 1 0 2.340073 -1.181420 -0.830995 5 6 0 0.740685 1.505105 0.515743 6 1 0 -0.049106 1.108953 1.168370 7 1 0 0.799275 2.600369 0.471272 8 6 0 0.742074 -1.504435 0.515734 9 1 0 0.801690 -2.599644 0.471272 10 1 0 -0.048104 -1.109017 1.168336 11 6 0 -2.201195 0.662165 -0.342445 12 1 0 -2.899283 1.255723 0.263801 13 1 0 -1.498012 1.255328 -0.944752 14 6 0 -2.200575 -0.664172 -0.342488 15 1 0 -1.496839 -1.256639 -0.944835 16 1 0 -2.898109 -1.258422 0.263718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.449402 2.156294 0.000000 4 H 2.156294 2.364994 1.105339 0.000000 5 C 1.335372 2.114620 2.478962 3.404286 0.000000 6 H 2.143226 3.115439 2.794306 3.866710 1.098466 7 H 2.129996 2.464525 3.474737 4.286244 1.097731 8 C 2.478962 3.404286 1.335372 2.114620 3.009540 9 H 3.474737 4.286244 2.129996 2.464525 4.105443 10 H 2.794306 3.866710 2.143226 3.115439 2.807436 11 C 3.773798 4.596031 4.020456 4.925505 3.178315 12 H 4.521616 5.351911 4.908062 5.881250 3.657189 13 H 3.203835 3.839320 3.729020 4.547701 2.684623 14 C 4.020431 4.925458 3.773803 4.596050 3.754109 15 H 3.728975 4.547624 3.203838 3.839338 3.842790 16 H 4.908040 5.881208 4.521604 5.351905 4.576180 6 7 8 9 10 6 H 0.000000 7 H 1.852031 0.000000 8 C 2.807436 4.105443 0.000000 9 H 3.868267 5.200014 1.097731 0.000000 10 H 2.217970 3.868268 1.098466 1.852031 0.000000 11 C 2.667146 3.663548 3.754126 4.507643 3.171016 12 H 2.993877 3.940869 4.576181 5.348280 3.813057 13 H 2.566328 3.015259 3.842825 4.706864 3.486761 14 C 3.171039 4.507609 3.178329 3.663585 2.667135 15 H 3.486774 4.706804 2.684660 3.015337 2.566343 16 H 3.813093 5.348270 3.657181 3.940872 2.993858 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099583 1.850449 0.000000 14 C 1.326338 2.131145 2.130915 0.000000 15 H 2.130915 3.120835 2.511967 1.099583 0.000000 16 H 2.131145 2.514145 3.120835 1.098714 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): 4.2935972 2.1157988 1.5467409 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 132.9129228530 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.764086025354E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 0.000600097 0.000033948 0.000200134 2 1 0.000055358 -0.000007837 0.000067495 3 6 0.000600139 -0.000033409 0.000200178 4 1 0.000055346 0.000007894 0.000067521 5 6 0.000287050 -0.000038107 -0.000260544 6 1 0.000021662 0.000005267 -0.000066603 7 1 0.000022515 -0.000001980 -0.000019100 8 6 0.000286971 0.000038398 -0.000260593 9 1 0.000022511 0.000002003 -0.000019098 10 1 0.000021670 -0.000005251 -0.000066629 11 6 -0.000845566 0.000260602 0.000077236 12 1 0.000080617 -0.000152820 -0.000323372 13 1 -0.000221693 -0.000147712 0.000324739 14 6 -0.000845316 -0.000261396 0.000077235 15 1 -0.000221835 0.000147488 0.000324755 16 1 0.000080471 0.000152912 -0.000323355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845566 RMS 0.000263492 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 = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195568083 at pt 137 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.22590 # 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 1.580422 0.725435 -0.180673 2 1 0 2.356178 1.183591 -0.821030 3 6 0 1.581100 -0.723986 -0.180667 4 1 0 2.357301 -1.181422 -0.820999 5 6 0 0.746089 1.505071 0.511576 6 1 0 -0.048790 1.108857 1.157968 7 1 0 0.804654 2.600341 0.467230 8 6 0 0.747477 -1.504397 0.511566 9 1 0 0.807068 -2.599611 0.467231 10 1 0 -0.047791 -1.108921 1.157931 11 6 0 -2.217442 0.662145 -0.341370 12 1 0 -2.936391 1.255737 0.239903 13 1 0 -1.493747 1.255215 -0.919073 14 6 0 -2.216823 -0.664167 -0.341414 15 1 0 -1.492574 -1.256524 -0.919155 16 1 0 -2.935217 -1.258469 0.239821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105333 0.000000 3 C 1.449421 2.156307 0.000000 4 H 2.156307 2.365013 1.105333 0.000000 5 C 1.335348 2.114610 2.478939 3.404263 0.000000 6 H 2.143200 3.115428 2.794244 3.866648 1.098472 7 H 2.129992 2.464553 3.474736 4.286254 1.097730 8 C 2.478939 3.404263 1.335348 2.114610 3.009468 9 H 3.474736 4.286254 2.129992 2.464553 4.105375 10 H 2.794244 3.866648 2.143200 3.115428 2.807307 11 C 3.801789 4.628172 4.046740 4.955508 3.196961 12 H 4.567243 5.398340 4.950143 5.923549 3.700896 13 H 3.205685 3.851839 3.730572 4.558222 2.669466 14 C 4.046715 4.955459 3.801794 4.628192 3.769885 15 H 3.730526 4.558145 3.205688 3.851859 3.832103 16 H 4.950120 5.923506 4.567232 5.398336 4.611184 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 2.807307 4.105375 0.000000 9 H 3.868119 5.199952 1.097730 0.000000 10 H 2.217778 3.868120 1.098473 1.852029 0.000000 11 C 2.674064 3.680150 3.769900 4.521123 3.176785 12 H 3.033588 3.981840 4.611185 5.378557 3.844267 13 H 2.534446 3.002306 3.832137 4.698433 3.463217 14 C 3.176811 4.521088 3.196973 3.680186 2.674049 15 H 3.463232 4.698375 2.669500 3.002383 2.534456 16 H 3.844306 5.378547 3.700887 3.981844 3.033565 11 12 13 14 15 11 C 0.000000 12 H 1.098690 0.000000 13 H 1.099640 1.850526 0.000000 14 C 1.326312 2.131136 2.130859 0.000000 15 H 2.130859 3.120814 2.511740 1.099640 0.000000 16 H 2.131136 2.514206 3.120814 1.098690 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): 4.3071137 2.0892975 1.5308507 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 132.7641963697 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.762668273548E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 0.000567428 0.000027032 0.000176141 2 1 0.000052539 -0.000006091 0.000056494 3 6 0.000567463 -0.000026522 0.000176182 4 1 0.000052528 0.000006144 0.000056517 5 6 0.000303895 -0.000031634 -0.000214188 6 1 0.000022644 0.000003695 -0.000053983 7 1 0.000024011 -0.000001668 -0.000015855 8 6 0.000303826 0.000031938 -0.000214233 9 1 0.000024007 0.000001692 -0.000015854 10 1 0.000022650 -0.000003677 -0.000054006 11 6 -0.000832985 0.000248203 0.000053538 12 1 0.000088644 -0.000145885 -0.000301341 13 1 -0.000226136 -0.000140081 0.000299182 14 6 -0.000832748 -0.000248983 0.000053536 15 1 -0.000226270 0.000139854 0.000299196 16 1 0.000088505 0.000145983 -0.000301325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832985 RMS 0.000253458 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 = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197079155 at pt 91 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47530 # 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 1.591959 0.725449 -0.177597 2 1 0 2.372507 1.183621 -0.812082 3 6 0 1.592637 -0.723989 -0.177591 4 1 0 2.373632 -1.181436 -0.812048 5 6 0 0.752151 1.505015 0.508037 6 1 0 -0.047062 1.108717 1.149013 7 1 0 0.810633 2.600291 0.463776 8 6 0 0.753538 -1.504335 0.508025 9 1 0 0.813048 -2.599556 0.463777 10 1 0 -0.046065 -1.108779 1.148973 11 6 0 -2.234213 0.662124 -0.340697 12 1 0 -2.972497 1.255739 0.215729 13 1 0 -1.491531 1.255121 -0.893937 14 6 0 -2.233593 -0.664162 -0.340740 15 1 0 -1.490359 -1.256429 -0.894019 16 1 0 -2.971323 -1.258503 0.215647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105327 0.000000 3 C 1.449439 2.156329 0.000000 4 H 2.156329 2.365058 1.105327 0.000000 5 C 1.335325 2.114606 2.478903 3.404239 0.000000 6 H 2.143170 3.115416 2.794155 3.866565 1.098474 7 H 2.129991 2.464592 3.474726 4.286275 1.097729 8 C 2.478903 3.404239 1.335325 2.114606 3.009350 9 H 3.474726 4.286275 2.129991 2.464592 4.105261 10 H 2.794155 3.866565 2.143170 3.115416 2.807110 11 C 3.830169 4.660046 4.073413 4.985290 3.217014 12 H 4.611959 5.443405 4.991440 5.964667 3.744407 13 H 3.209611 3.865566 3.733915 4.569792 2.657459 14 C 4.073387 4.985241 3.830174 4.660067 3.786875 15 H 3.733869 4.569714 3.209614 3.865587 3.823635 16 H 4.991417 5.964622 4.611949 5.443404 4.646158 6 7 8 9 10 6 H 0.000000 7 H 1.852021 0.000000 8 C 2.807110 4.105261 0.000000 9 H 3.867897 5.199847 1.097729 0.000000 10 H 2.217496 3.867897 1.098474 1.852022 0.000000 11 C 2.683712 3.697939 3.786889 4.535585 3.184839 12 H 3.074216 4.022614 4.646158 5.408806 3.876325 13 H 2.506306 2.992128 3.823667 4.691801 3.442510 14 C 3.184868 4.535551 3.217025 3.697974 2.683692 15 H 3.442528 4.691744 2.657491 2.992203 2.506311 16 H 3.876365 5.408794 3.744398 4.022618 3.074190 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.099680 1.850573 0.000000 14 C 1.326287 2.131117 2.130805 0.000000 15 H 2.130805 3.120780 2.511550 1.099680 0.000000 16 H 2.131117 2.514243 3.120780 1.098659 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): 4.3194719 2.0623222 1.5148457 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 132.6073744251 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.761320160568E-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=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-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 0.000535215 0.000020725 0.000153037 2 1 0.000049784 -0.000004560 0.000046451 3 6 0.000535244 -0.000020243 0.000153075 4 1 0.000049776 0.000004610 0.000046472 5 6 0.000315974 -0.000025704 -0.000171039 6 1 0.000023349 0.000002461 -0.000042834 7 1 0.000025193 -0.000001390 -0.000012721 8 6 0.000315914 0.000026017 -0.000171080 9 1 0.000025190 0.000001414 -0.000012719 10 1 0.000023352 -0.000002442 -0.000042855 11 6 -0.000815934 0.000232429 0.000031589 12 1 0.000091437 -0.000136685 -0.000276463 13 1 -0.000224979 -0.000130822 0.000271970 14 6 -0.000815715 -0.000233192 0.000031585 15 1 -0.000225103 0.000130597 0.000271981 16 1 0.000091306 0.000136785 -0.000276450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815934 RMS 0.000242715 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 = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194784399 at pt 91 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.72469 # 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 1.603330 0.725463 -0.174774 2 1 0 2.387961 1.183662 -0.804171 3 6 0 1.604009 -0.723992 -0.174766 4 1 0 2.389088 -1.181463 -0.804134 5 6 0 0.758807 1.504939 0.505108 6 1 0 -0.044044 1.108542 1.141453 7 1 0 0.817169 2.600222 0.460909 8 6 0 0.760194 -1.504252 0.505096 9 1 0 0.819583 -2.599481 0.460910 10 1 0 -0.043050 -1.108600 1.141409 11 6 0 -2.251422 0.662104 -0.340399 12 1 0 -3.007611 1.255732 0.191370 13 1 0 -1.491160 1.255041 -0.869355 14 6 0 -2.250803 -0.664158 -0.340442 15 1 0 -1.489987 -1.256351 -0.869436 16 1 0 -3.006437 -1.258527 0.191289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105320 0.000000 3 C 1.449455 2.156357 0.000000 4 H 2.156357 2.365125 1.105320 0.000000 5 C 1.335305 2.114609 2.478856 3.404216 0.000000 6 H 2.143138 3.115404 2.794046 3.866466 1.098469 7 H 2.129992 2.464642 3.474709 4.286305 1.097728 8 C 2.478856 3.404216 1.335305 2.114609 3.009191 9 H 3.474709 4.286305 2.129992 2.464642 4.105108 10 H 2.794046 3.866466 2.143138 3.115404 2.806856 11 C 3.858829 4.691587 4.100371 5.014791 3.238323 12 H 4.655751 5.487121 5.031938 6.004607 3.787669 13 H 3.215395 3.880325 3.738863 4.582263 2.648386 14 C 4.100345 5.014740 3.858834 4.691610 3.804956 15 H 3.738817 4.582184 3.215398 3.880348 3.817220 16 H 5.031915 6.004561 4.655742 5.487121 4.681056 6 7 8 9 10 6 H 0.000000 7 H 1.852009 0.000000 8 C 2.806856 4.105108 0.000000 9 H 3.867612 5.199704 1.097728 0.000000 10 H 2.217142 3.867612 1.098470 1.852010 0.000000 11 C 2.695869 3.716807 3.804969 4.550945 3.195005 12 H 3.115614 4.063157 4.681056 5.439001 3.909126 13 H 2.481724 2.984543 3.817251 4.686841 3.424470 14 C 3.195037 4.550912 3.238332 3.716841 2.695846 15 H 3.424492 4.686784 2.648416 2.984616 2.481724 16 H 3.909168 5.438989 3.787659 4.063162 3.115585 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.099713 1.850611 0.000000 14 C 1.326262 2.131094 2.130758 0.000000 15 H 2.130758 3.120745 2.511392 1.099712 0.000000 16 H 2.131094 2.514259 3.120745 1.098633 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): 4.3306728 2.0350575 1.4988046 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 132.4435705378 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.760038860785E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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=2.85D-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=6.26D-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 0.000503303 0.000015388 0.000131630 2 1 0.000046973 -0.000003295 0.000037676 3 6 0.000503328 -0.000014934 0.000131666 4 1 0.000046968 0.000003342 0.000037694 5 6 0.000322621 -0.000020570 -0.000133236 6 1 0.000023800 0.000001523 -0.000033300 7 1 0.000025922 -0.000001147 -0.000009942 8 6 0.000322570 0.000020886 -0.000133271 9 1 0.000025920 0.000001172 -0.000009940 10 1 0.000023801 -0.000001502 -0.000033319 11 6 -0.000793441 0.000218039 0.000013085 12 1 0.000093125 -0.000128091 -0.000253809 13 1 -0.000222269 -0.000122609 0.000247890 14 6 -0.000793241 -0.000218780 0.000013078 15 1 -0.000222385 0.000122386 0.000247898 16 1 0.000093003 0.000128193 -0.000253798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793441 RMS 0.000232009 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191821203 at pt 137 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 10.97410 # 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 1.614505 0.725476 -0.172206 2 1 0 2.402565 1.183711 -0.797268 3 6 0 1.615184 -0.723995 -0.172198 4 1 0 2.403694 -1.181499 -0.797228 5 6 0 0.765971 1.504847 0.502747 6 1 0 -0.039878 1.108341 1.135209 7 1 0 0.824180 2.600139 0.458586 8 6 0 0.767356 -1.504154 0.502735 9 1 0 0.826594 -2.599391 0.458588 10 1 0 -0.038886 -1.108396 1.135162 11 6 0 -2.268957 0.662084 -0.340432 12 1 0 -3.041835 1.255719 0.166727 13 1 0 -1.492287 1.254971 -0.845118 14 6 0 -2.268338 -0.664155 -0.340475 15 1 0 -1.491115 -1.256284 -0.845199 16 1 0 -3.040662 -1.258544 0.166646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105315 0.000000 3 C 1.449471 2.156392 0.000000 4 H 2.156392 2.365211 1.105315 0.000000 5 C 1.335288 2.114618 2.478801 3.404193 0.000000 6 H 2.143106 3.115393 2.793922 3.866358 1.098461 7 H 2.129994 2.464698 3.474686 4.286341 1.097726 8 C 2.478801 3.404193 1.335288 2.114618 3.009001 9 H 3.474686 4.286341 2.129994 2.464698 4.104923 10 H 2.793922 3.866358 2.143106 3.115393 2.806560 11 C 3.887621 4.722702 4.127478 5.043920 3.260673 12 H 4.698675 5.529554 5.071683 6.043429 3.830713 13 H 3.222629 3.895798 3.745065 4.595362 2.641762 14 C 4.127452 5.043868 3.887627 4.722728 3.823954 15 H 3.745020 4.595283 3.222633 3.895823 3.812512 16 H 5.071660 6.043382 4.698666 5.529557 4.715903 6 7 8 9 10 6 H 0.000000 7 H 1.851992 0.000000 8 C 2.806560 4.104923 0.000000 9 H 3.867282 5.199531 1.097726 0.000000 10 H 2.216737 3.867282 1.098461 1.851992 0.000000 11 C 2.710250 3.736574 3.823966 4.567065 3.207053 12 H 3.157757 4.103502 4.715903 5.469168 3.942665 13 H 2.460221 2.979118 3.812541 4.683265 3.408722 14 C 3.207089 4.567032 3.260681 3.736609 2.710223 15 H 3.408748 4.683210 2.641791 2.979190 2.460217 16 H 3.942710 5.469156 3.830703 4.103507 3.157724 11 12 13 14 15 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.099745 1.850657 0.000000 14 C 1.326239 2.131072 2.130719 0.000000 15 H 2.130719 3.120719 2.511256 1.099745 0.000000 16 H 2.131072 2.514263 3.120719 1.098615 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): 4.3407828 2.0077265 1.4828212 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 132.2744952994 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.758820778981E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=2.92D-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 0.000471634 0.000011070 0.000112081 2 1 0.000044045 -0.000002286 0.000030124 3 6 0.000471657 -0.000010643 0.000112116 4 1 0.000044042 0.000002329 0.000030142 5 6 0.000324451 -0.000016237 -0.000101026 6 1 0.000024053 0.000000811 -0.000025213 7 1 0.000026203 -0.000000936 -0.000007598 8 6 0.000324408 0.000016552 -0.000101056 9 1 0.000026201 0.000000961 -0.000007596 10 1 0.000024053 -0.000000790 -0.000025229 11 6 -0.000766075 0.000208073 -0.000001564 12 1 0.000097084 -0.000121994 -0.000236055 13 1 -0.000221361 -0.000117070 0.000229244 14 6 -0.000765893 -0.000208788 -0.000001575 15 1 -0.000221471 0.000116846 0.000229250 16 1 0.000096968 0.000122100 -0.000236046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766075 RMS 0.000221843 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191310355 at pt 68 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22353 # 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 1.625452 0.725488 -0.169901 2 1 0 2.416330 1.183767 -0.791351 3 6 0 1.626131 -0.723997 -0.169891 4 1 0 2.417461 -1.181543 -0.791308 5 6 0 0.773559 1.504745 0.500914 6 1 0 -0.034682 1.108126 1.130219 7 1 0 0.831583 2.600046 0.456756 8 6 0 0.774944 -1.504045 0.500900 9 1 0 0.833997 -2.599291 0.456758 10 1 0 -0.033693 -1.108175 1.130169 11 6 0 -2.286705 0.662064 -0.340750 12 1 0 -3.075300 1.255704 0.141585 13 1 0 -1.494554 1.254907 -0.820912 14 6 0 -2.286086 -0.664152 -0.340792 15 1 0 -1.493383 -1.256224 -0.820993 16 1 0 -3.074127 -1.258558 0.141504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105309 0.000000 3 C 1.449485 2.156430 0.000000 4 H 2.156430 2.365310 1.105309 0.000000 5 C 1.335273 2.114632 2.478740 3.404173 0.000000 6 H 2.143074 3.115383 2.793790 3.866246 1.098448 7 H 2.129998 2.464759 3.474659 4.286383 1.097725 8 C 2.478740 3.404173 1.335273 2.114632 3.008790 9 H 3.474659 4.286383 2.129998 2.464759 4.104719 10 H 2.793790 3.866246 2.143074 3.115384 2.806238 11 C 3.916399 4.753288 4.154593 5.072579 3.283858 12 H 4.740804 5.570776 5.110743 6.081191 3.873611 13 H 3.230873 3.911643 3.752142 4.608799 2.637040 14 C 4.154567 5.072526 3.916405 4.753316 3.843698 15 H 3.752097 4.608719 3.230877 3.911669 3.809123 16 H 5.110720 6.081142 4.740797 5.570782 4.750759 6 7 8 9 10 6 H 0.000000 7 H 1.851970 0.000000 8 C 2.806238 4.104719 0.000000 9 H 3.866923 5.199337 1.097725 0.000000 10 H 2.216302 3.866923 1.098448 1.851970 0.000000 11 C 2.726596 3.757061 3.843709 4.583801 3.220778 12 H 3.200709 4.143709 4.750758 5.499357 3.977009 13 H 2.441246 2.975357 3.809151 4.680751 3.394848 14 C 3.220817 4.583768 3.283866 3.757095 2.726565 15 H 3.394877 4.680698 2.637068 2.975428 2.441239 16 H 3.977057 5.499344 3.873601 4.143716 3.200674 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099782 1.850719 0.000000 14 C 1.326217 2.131055 2.130687 0.000000 15 H 2.130687 3.120706 2.511132 1.099782 0.000000 16 H 2.131055 2.514263 3.120706 1.098607 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): 4.3498787 1.9805331 1.4669814 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 132.1018893606 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.757662426185E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=2.98D-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 0.000440238 0.000007632 0.000094104 2 1 0.000040998 -0.000001488 0.000023578 3 6 0.000440259 -0.000007232 0.000094138 4 1 0.000040997 0.000001528 0.000023594 5 6 0.000322630 -0.000012574 -0.000073498 6 1 0.000024176 0.000000263 -0.000018286 7 1 0.000026132 -0.000000755 -0.000005632 8 6 0.000322594 0.000012887 -0.000073522 9 1 0.000026130 0.000000780 -0.000005629 10 1 0.000024175 -0.000000241 -0.000018301 11 6 -0.000735143 0.000203620 -0.000012841 12 1 0.000105123 -0.000119103 -0.000223626 13 1 -0.000224119 -0.000114734 0.000216198 14 6 -0.000734972 -0.000204306 -0.000012856 15 1 -0.000224226 0.000114507 0.000216201 16 1 0.000105010 0.000119218 -0.000223621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735143 RMS 0.000212496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195042246 at pt 137 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47296 # 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 1.636133 0.725500 -0.167867 2 1 0 2.429243 1.183827 -0.786422 3 6 0 1.636813 -0.723999 -0.167857 4 1 0 2.430376 -1.181591 -0.786376 5 6 0 0.781509 1.504638 0.499578 6 1 0 -0.028538 1.107905 1.126456 7 1 0 0.839309 2.599947 0.455377 8 6 0 0.782894 -1.503930 0.499564 9 1 0 0.841722 -2.599185 0.455380 10 1 0 -0.027552 -1.107949 1.126403 11 6 0 -2.304568 0.662046 -0.341313 12 1 0 -3.108110 1.255690 0.115688 13 1 0 -1.497664 1.254844 -0.796406 14 6 0 -2.303950 -0.664150 -0.341356 15 1 0 -1.496493 -1.256166 -0.796488 16 1 0 -3.106938 -1.258573 0.115606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105305 0.000000 3 C 1.449499 2.156472 0.000000 4 H 2.156472 2.365419 1.105305 0.000000 5 C 1.335260 2.114649 2.478676 3.404154 0.000000 6 H 2.143043 3.115374 2.793656 3.866132 1.098430 7 H 2.130004 2.464822 3.474630 4.286429 1.097724 8 C 2.478676 3.404154 1.335260 2.114649 3.008568 9 H 3.474630 4.286429 2.130003 2.464822 4.104503 10 H 2.793656 3.866132 2.143043 3.115374 2.805904 11 C 3.945027 4.783236 4.181589 5.100664 3.307708 12 H 4.782190 5.610814 5.149161 6.117915 3.916438 13 H 3.239745 3.927561 3.759765 4.622316 2.633742 14 C 4.181564 5.100609 3.945034 4.783265 3.864048 15 H 3.759722 4.622237 3.239751 3.927590 3.806720 16 H 5.149138 6.117865 4.782185 5.610823 4.785686 6 7 8 9 10 6 H 0.000000 7 H 1.851944 0.000000 8 C 2.805904 4.104503 0.000000 9 H 3.866551 5.199133 1.097724 0.000000 10 H 2.215854 3.866551 1.098431 1.851944 0.000000 11 C 2.744713 3.778114 3.864058 4.601031 3.236028 12 H 3.244573 4.183842 4.785684 5.529614 4.012253 13 H 2.424318 2.972828 3.806745 4.679021 3.382486 14 C 3.236070 4.600999 3.307715 3.778148 2.744679 15 H 3.382520 4.678969 2.633769 2.972898 2.424308 16 H 4.012304 5.529601 3.916428 4.183850 3.244536 11 12 13 14 15 11 C 0.000000 12 H 1.098610 0.000000 13 H 1.099824 1.850798 0.000000 14 C 1.326196 2.131044 2.130658 0.000000 15 H 2.130659 3.120704 2.511010 1.099824 0.000000 16 H 2.131044 2.514264 3.120704 1.098610 1.850798 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): 4.3580130 1.9536414 1.4513565 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 131.9272326005 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.756560578509E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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=5.79D-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 0.000409189 0.000004891 0.000077326 2 1 0.000037825 -0.000000861 0.000017797 3 6 0.000409208 -0.000004518 0.000077360 4 1 0.000037826 0.000000897 0.000017811 5 6 0.000318333 -0.000009473 -0.000049459 6 1 0.000024261 -0.000000154 -0.000012260 7 1 0.000025814 -0.000000600 -0.000003944 8 6 0.000318302 0.000009780 -0.000049480 9 1 0.000025814 0.000000625 -0.000003941 10 1 0.000024258 0.000000176 -0.000012274 11 6 -0.000701971 0.000204476 -0.000021544 12 1 0.000117751 -0.000119331 -0.000215673 13 1 -0.000231166 -0.000115442 0.000207758 14 6 -0.000701812 -0.000205133 -0.000021568 15 1 -0.000231272 0.000115205 0.000207760 16 1 0.000117640 0.000119461 -0.000215670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701971 RMS 0.000204134 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203914495 at pt 137 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.72240 # 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 1.646511 0.725511 -0.166121 2 1 0 2.441271 1.183890 -0.782508 3 6 0 1.647191 -0.724000 -0.166110 4 1 0 2.442406 -1.181642 -0.782459 5 6 0 0.789775 1.504528 0.498730 6 1 0 -0.021490 1.107686 1.123925 7 1 0 0.847309 2.599847 0.454428 8 6 0 0.791158 -1.503812 0.498715 9 1 0 0.849722 -2.599077 0.454432 10 1 0 -0.020506 -1.107722 1.123869 11 6 0 -2.322466 0.662028 -0.342096 12 1 0 -3.140317 1.255681 0.088789 13 1 0 -1.501401 1.254778 -0.771304 14 6 0 -2.321848 -0.664149 -0.342140 15 1 0 -1.500232 -1.256106 -0.771387 16 1 0 -3.139146 -1.258591 0.088706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105300 0.000000 3 C 1.449511 2.156514 0.000000 4 H 2.156514 2.365533 1.105300 0.000000 5 C 1.335250 2.114668 2.478612 3.404137 0.000000 6 H 2.143013 3.115363 2.793521 3.866020 1.098410 7 H 2.130010 2.464886 3.474599 4.286477 1.097723 8 C 2.478612 3.404137 1.335250 2.114668 3.008341 9 H 3.474599 4.286477 2.130010 2.464886 4.104282 10 H 2.793522 3.866020 2.143013 3.115363 2.805567 11 C 3.973383 4.812431 4.208351 5.128064 3.332092 12 H 4.822839 5.649640 5.186940 6.153569 3.959242 13 H 3.248957 3.943325 3.767686 4.635718 2.631510 14 C 4.208326 5.128009 3.973392 4.812463 3.884896 15 H 3.767644 4.635639 3.248964 3.943357 3.805053 16 H 5.186917 6.153518 4.822836 5.649653 4.820723 6 7 8 9 10 6 H 0.000000 7 H 1.851913 0.000000 8 C 2.805567 4.104282 0.000000 9 H 3.866177 5.198924 1.097723 0.000000 10 H 2.215408 3.866177 1.098410 1.851913 0.000000 11 C 2.764475 3.799614 3.884904 4.618662 3.252705 12 H 3.289451 4.223936 4.820720 5.559969 4.048491 13 H 2.409080 2.971206 3.805075 4.677864 3.371370 14 C 3.252751 4.618630 3.332099 3.799649 2.764437 15 H 3.371409 4.677814 2.631537 2.971277 2.409067 16 H 4.048546 5.559957 3.959234 4.223947 3.289413 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.099872 1.850893 0.000000 14 C 1.326177 2.131041 2.130633 0.000000 15 H 2.130633 3.120713 2.510885 1.099872 0.000000 16 H 2.131041 2.514272 3.120713 1.098620 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): 4.3652015 1.9271767 1.4360049 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 131.7516830734 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.755512199482E-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=1.44D-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 0.000378521 0.000002731 0.000061441 2 1 0.000034511 -0.000000380 0.000012627 3 6 0.000378541 -0.000002384 0.000061477 4 1 0.000034513 0.000000413 0.000012641 5 6 0.000312484 -0.000006889 -0.000027908 6 1 0.000024404 -0.000000452 -0.000006978 7 1 0.000025337 -0.000000472 -0.000002443 8 6 0.000312456 0.000007190 -0.000027928 9 1 0.000025337 0.000000496 -0.000002440 10 1 0.000024400 0.000000474 -0.000006990 11 6 -0.000667574 0.000209935 -0.000028405 12 1 0.000134801 -0.000122264 -0.000210928 13 1 -0.000242448 -0.000118765 0.000202597 14 6 -0.000667419 -0.000210561 -0.000028433 15 1 -0.000242554 0.000118515 0.000202596 16 1 0.000134690 0.000122413 -0.000210927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667574 RMS 0.000196880 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217890256 at pt 136 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 11.97184 # 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 1.656544 0.725521 -0.164684 2 1 0 2.452365 1.183954 -0.779655 3 6 0 1.657225 -0.724001 -0.164672 4 1 0 2.453503 -1.181696 -0.779601 5 6 0 0.798324 1.504420 0.498372 6 1 0 -0.013560 1.107471 1.122656 7 1 0 0.855547 2.599747 0.453907 8 6 0 0.799706 -1.503695 0.498357 9 1 0 0.857961 -2.598969 0.453912 10 1 0 -0.012579 -1.107500 1.122596 11 6 0 -2.340328 0.662011 -0.343082 12 1 0 -3.171918 1.255677 0.060676 13 1 0 -1.505633 1.254707 -0.745364 14 6 0 -2.339711 -0.664148 -0.343126 15 1 0 -1.504466 -1.256042 -0.745449 16 1 0 -3.170749 -1.258615 0.060592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.449522 2.156558 0.000000 4 H 2.156558 2.365650 1.105297 0.000000 5 C 1.335241 2.114688 2.478548 3.404123 0.000000 6 H 2.142983 3.115353 2.793390 3.865911 1.098387 7 H 2.130017 2.464949 3.474569 4.286527 1.097722 8 C 2.478548 3.404123 1.335241 2.114688 3.008115 9 H 3.474569 4.286527 2.130017 2.464949 4.104063 10 H 2.793390 3.865911 2.142983 3.115353 2.805235 11 C 4.001355 4.840757 4.234771 5.154669 3.356908 12 H 4.862705 5.687167 5.224034 6.188071 4.002033 13 H 3.258311 3.958779 3.775733 4.648870 2.630105 14 C 4.234746 5.154613 4.001366 4.840792 3.906158 15 H 3.775693 4.648791 3.258321 3.958814 3.803955 16 H 5.224012 6.188018 4.862704 5.687183 4.855878 6 7 8 9 10 6 H 0.000000 7 H 1.851880 0.000000 8 C 2.805235 4.104063 0.000000 9 H 3.865807 5.198716 1.097722 0.000000 10 H 2.214972 3.865807 1.098387 1.851880 0.000000 11 C 2.785798 3.821470 3.906164 4.636619 3.270748 12 H 3.335415 4.263993 4.855873 5.590425 4.085793 13 H 2.395299 2.970278 3.803974 4.677142 3.361325 14 C 3.270800 4.636588 3.356915 3.821506 2.785758 15 H 3.361370 4.677095 2.630132 2.970350 2.395283 16 H 4.085852 5.590412 4.002027 4.264007 3.335375 11 12 13 14 15 11 C 0.000000 12 H 1.098637 0.000000 13 H 1.099926 1.851002 0.000000 14 C 1.326159 2.131045 2.130608 0.000000 15 H 2.130608 3.120732 2.510749 1.099926 0.000000 16 H 2.131045 2.514292 3.120732 1.098637 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): 4.3714280 1.9012359 1.4209757 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 131.5761345743 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.754514405414E-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 0.000348251 0.000001114 0.000046331 2 1 0.000031007 -0.000000042 0.000008001 3 6 0.000348274 -0.000000793 0.000046369 4 1 0.000031013 0.000000072 0.000008016 5 6 0.000305666 -0.000004853 -0.000008264 6 1 0.000024708 -0.000000626 -0.000002373 7 1 0.000024757 -0.000000375 -0.000001063 8 6 0.000305639 0.000005146 -0.000008283 9 1 0.000024759 0.000000398 -0.000001059 10 1 0.000024701 0.000000649 -0.000002386 11 6 -0.000632574 0.000219186 -0.000033928 12 1 0.000155854 -0.000127430 -0.000208138 13 1 -0.000257634 -0.000124241 0.000199441 14 6 -0.000632420 -0.000219780 -0.000033964 15 1 -0.000257742 0.000123973 0.000199439 16 1 0.000155740 0.000127601 -0.000208141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632574 RMS 0.000190834 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 = 0.000000363 at pt 17 Maximum DWI gradient std dev = 0.236696140 at pt 136 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22127 # 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 1.666191 0.725531 -0.163578 2 1 0 2.462469 1.184018 -0.777911 3 6 0 1.666872 -0.724002 -0.163565 4 1 0 2.463610 -1.181751 -0.777853 5 6 0 0.807132 1.504313 0.498515 6 1 0 -0.004758 1.107265 1.122682 7 1 0 0.864001 2.599649 0.453822 8 6 0 0.808514 -1.503580 0.498500 9 1 0 0.866415 -2.598863 0.453829 10 1 0 -0.003781 -1.107285 1.122619 11 6 0 -2.358090 0.661994 -0.344260 12 1 0 -3.202858 1.255681 0.031178 13 1 0 -1.510288 1.254629 -0.718399 14 6 0 -2.357475 -0.664149 -0.344305 15 1 0 -1.509123 -1.255970 -0.718485 16 1 0 -3.201691 -1.258645 0.031092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449533 2.156602 0.000000 4 H 2.156602 2.365768 1.105294 0.000000 5 C 1.335234 2.114709 2.478486 3.404111 0.000000 6 H 2.142955 3.115342 2.793263 3.865808 1.098361 7 H 2.130026 2.465011 3.474539 4.286578 1.097721 8 C 2.478486 3.404111 1.335234 2.114709 3.007893 9 H 3.474539 4.286578 2.130026 2.465011 4.103847 10 H 2.793263 3.865808 2.142955 3.115342 2.804912 11 C 4.028836 4.868095 4.260747 5.180366 3.382071 12 H 4.901696 5.723258 5.260356 6.221291 4.044779 13 H 3.267689 3.973830 3.783804 4.661689 2.629383 14 C 4.260722 5.180308 4.028848 4.868134 3.927761 15 H 3.783766 4.661611 3.267702 3.973870 3.803326 16 H 5.260334 6.221237 4.901698 5.723280 4.891122 6 7 8 9 10 6 H 0.000000 7 H 1.851843 0.000000 8 C 2.804912 4.103847 0.000000 9 H 3.865448 5.198512 1.097721 0.000000 10 H 2.214550 3.865448 1.098361 1.851844 0.000000 11 C 2.808622 3.843606 3.927765 4.654843 3.290115 12 H 3.382492 4.303977 4.891116 5.620953 4.124190 13 H 2.382838 2.969921 3.803341 4.676775 3.352245 14 C 3.290172 4.654813 3.382078 3.843644 2.808578 15 H 3.352296 4.676731 2.629411 2.969993 2.382819 16 H 4.124255 5.620941 4.044775 4.303995 3.382450 11 12 13 14 15 11 C 0.000000 12 H 1.098658 0.000000 13 H 1.099983 1.851123 0.000000 14 C 1.326143 2.131057 2.130581 0.000000 15 H 2.130581 3.120757 2.510599 1.099983 0.000000 16 H 2.131057 2.514326 3.120757 1.098658 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): 4.3766552 1.8758979 1.4063127 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 131.4013011764 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\IRC.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=895124. 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) = 0.753564537661E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=3.12D-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 0.000318369 0.000000075 0.000032042 2 1 0.000027266 0.000000144 0.000003946 3 6 0.000318395 0.000000219 0.000032084 4 1 0.000027273 -0.000000119 0.000003960 5 6 0.000298169 -0.000003456 0.000009675 6 1 0.000025248 -0.000000663 0.000001531 7 1 0.000024104 -0.000000313 0.000000230 8 6 0.000298146 0.000003742 0.000009656 9 1 0.000024103 0.000000336 0.000000234 10 1 0.000025241 0.000000689 0.000001521 11 6 -0.000597262 0.000231509 -0.000038392 12 1 0.000180449 -0.000134405 -0.000206210 13 1 -0.000276307 -0.000131458 0.000197186 14 6 -0.000597108 -0.000232071 -0.000038430 15 1 -0.000276420 0.000131167 0.000197181 16 1 0.000180334 0.000134605 -0.000206213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597262 RMS 0.000186063 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259930081 at pt 135 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.47070 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. 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 -0.03630 -12.47070 2 -0.03620 -12.22127 3 -0.03610 -11.97184 4 -0.03600 -11.72240 5 -0.03589 -11.47296 6 -0.03577 -11.22353 7 -0.03565 -10.97410 8 -0.03552 -10.72469 9 -0.03539 -10.47530 10 -0.03525 -10.22590 11 -0.03510 -9.97650 12 -0.03494 -9.72707 13 -0.03478 -9.47763 14 -0.03461 -9.22819 15 -0.03444 -8.97874 16 -0.03427 -8.72931 17 -0.03409 -8.47987 18 -0.03391 -8.23044 19 -0.03372 -7.98101 20 -0.03353 -7.73158 21 -0.03333 -7.48214 22 -0.03312 -7.23270 23 -0.03291 -6.98326 24 -0.03269 -6.73382 25 -0.03245 -6.48437 26 -0.03221 -6.23492 27 -0.03195 -5.98548 28 -0.03168 -5.73604 29 -0.03139 -5.48661 30 -0.03108 -5.23718 31 -0.03075 -4.98777 32 -0.03038 -4.73837 33 -0.02999 -4.48899 34 -0.02954 -4.23963 35 -0.02904 -3.99028 36 -0.02846 -3.74093 37 -0.02777 -3.49157 38 -0.02696 -3.24219 39 -0.02600 -2.99278 40 -0.02485 -2.74335 41 -0.02348 -2.49390 42 -0.02186 -2.24445 43 -0.01997 -1.99501 44 -0.01777 -1.74558 45 -0.01527 -1.49618 46 -0.01247 -1.24680 47 -0.00942 -0.99745 48 -0.00627 -0.74811 49 -0.00329 -0.49877 50 -0.00096 -0.24942 51 0.00000 0.00000 52 -0.00115 0.24949 53 -0.00471 0.49891 54 -0.01036 0.74833 55 -0.01756 0.99774 56 -0.02585 1.24715 57 -0.03491 1.49657 58 -0.04451 1.74599 59 -0.05446 1.99543 60 -0.06461 2.24487 61 -0.07473 2.49432 62 -0.08460 2.74377 63 -0.09391 2.99322 64 -0.10231 3.24267 65 -0.10940 3.49208 66 -0.11475 3.74135 67 -0.11805 3.98943 68 -0.11953 4.22807 69 -0.12039 4.47490 70 -0.12107 4.72428 71 -0.12159 4.97375 72 -0.12199 5.22322 73 -0.12228 5.47269 74 -0.12248 5.72217 75 -0.12260 5.97166 76 -0.12265 6.22119 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 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 1.666191 0.725531 -0.163578 2 1 0 2.462469 1.184018 -0.777911 3 6 0 1.666872 -0.724002 -0.163565 4 1 0 2.463610 -1.181751 -0.777853 5 6 0 0.807132 1.504313 0.498515 6 1 0 -0.004758 1.107265 1.122682 7 1 0 0.864001 2.599649 0.453822 8 6 0 0.808514 -1.503580 0.498500 9 1 0 0.866415 -2.598863 0.453829 10 1 0 -0.003781 -1.107285 1.122619 11 6 0 -2.358090 0.661994 -0.344260 12 1 0 -3.202858 1.255681 0.031178 13 1 0 -1.510288 1.254629 -0.718399 14 6 0 -2.357475 -0.664149 -0.344305 15 1 0 -1.509123 -1.255970 -0.718485 16 1 0 -3.201691 -1.258645 0.031092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.449533 2.156602 0.000000 4 H 2.156602 2.365768 1.105294 0.000000 5 C 1.335234 2.114709 2.478486 3.404111 0.000000 6 H 2.142955 3.115342 2.793263 3.865808 1.098361 7 H 2.130026 2.465011 3.474539 4.286578 1.097721 8 C 2.478486 3.404111 1.335234 2.114709 3.007893 9 H 3.474539 4.286578 2.130026 2.465011 4.103847 10 H 2.793263 3.865808 2.142955 3.115342 2.804912 11 C 4.028836 4.868095 4.260747 5.180366 3.382071 12 H 4.901696 5.723258 5.260356 6.221291 4.044779 13 H 3.267689 3.973830 3.783804 4.661689 2.629383 14 C 4.260722 5.180308 4.028848 4.868134 3.927761 15 H 3.783766 4.661611 3.267702 3.973870 3.803326 16 H 5.260334 6.221237 4.901698 5.723280 4.891122 6 7 8 9 10 6 H 0.000000 7 H 1.851843 0.000000 8 C 2.804912 4.103847 0.000000 9 H 3.865448 5.198512 1.097721 0.000000 10 H 2.214550 3.865448 1.098361 1.851844 0.000000 11 C 2.808622 3.843606 3.927765 4.654843 3.290115 12 H 3.382492 4.303977 4.891116 5.620953 4.124190 13 H 2.382838 2.969921 3.803341 4.676775 3.352245 14 C 3.290172 4.654813 3.382078 3.843644 2.808578 15 H 3.352296 4.676731 2.629411 2.969993 2.382819 16 H 4.124255 5.620941 4.044775 4.303995 3.382450 11 12 13 14 15 11 C 0.000000 12 H 1.098658 0.000000 13 H 1.099983 1.851123 0.000000 14 C 1.326143 2.131057 2.130581 0.000000 15 H 2.130581 3.120757 2.510599 1.099983 0.000000 16 H 2.131057 2.514326 3.120757 1.098658 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): 4.3766552 1.8758979 1.4063127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14469 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136791 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136791 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880662 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211369 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883352 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.887671 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.211369 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887671 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.883352 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892650 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.885299 0.000000 0.000000 0.000000 14 C 0.000000 4.222205 0.000000 0.000000 15 H 0.000000 0.000000 0.885299 0.000000 16 H 0.000000 0.000000 0.000000 0.892650 Mulliken charges: 1 1 C -0.136791 2 H 0.119338 3 C -0.136791 4 H 0.119338 5 C -0.211369 6 H 0.116648 7 H 0.112329 8 C -0.211369 9 H 0.112329 10 H 0.116648 11 C -0.222205 12 H 0.107350 13 H 0.114701 14 C -0.222205 15 H 0.114701 16 H 0.107350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017453 3 C -0.017453 5 C 0.017608 8 C 0.017608 11 C -0.000155 14 C -0.000155 APT charges: 1 1 C -0.136791 2 H 0.119338 3 C -0.136791 4 H 0.119338 5 C -0.211369 6 H 0.116648 7 H 0.112329 8 C -0.211369 9 H 0.112329 10 H 0.116648 11 C -0.222205 12 H 0.107350 13 H 0.114701 14 C -0.222205 15 H 0.114701 16 H 0.107350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017453 3 C -0.017453 5 C 0.017608 8 C 0.017608 11 C -0.000155 14 C -0.000155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.314013011764D+02 E-N=-2.188033330306D+02 KE=-2.116753281668D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.745 -0.012 56.941 -16.263 -0.007 19.311 This type of calculation cannot be archived. SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 21 17:46:12 2015.