Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bo thways.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=300,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=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=300,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=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=300,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.28145 0.51084 -0.04296 H -2.9672 0.88129 0.92785 H -3.16575 -0.55938 -0.15176 C -4.16358 1.21371 -0.83769 H -4.7486 0.69527 -1.59685 C -4.16623 2.62484 -0.83774 C -3.28697 3.33112 -0.04294 H -3.17485 4.40166 -0.1521 H -4.7531 3.141 -1.59704 H -2.97117 2.96188 0.92781 C -1.44709 1.23309 -0.80649 H -1.60922 0.68056 -1.72414 H -0.91839 0.67793 -0.04179 C -1.44934 2.6148 -0.80669 H -0.92274 3.17203 -0.0421 H -1.61389 3.16663 -1.72429 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 = 300 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281453 0.510836 -0.042957 2 1 0 -2.967205 0.881289 0.927851 3 1 0 -3.165752 -0.559384 -0.151765 4 6 0 -4.163584 1.213712 -0.837686 5 1 0 -4.748600 0.695266 -1.596850 6 6 0 -4.166228 2.624838 -0.837739 7 6 0 -3.286967 3.331123 -0.042945 8 1 0 -3.174850 4.401659 -0.152101 9 1 0 -4.753105 3.141000 -1.597039 10 1 0 -2.971170 2.961884 0.927805 11 6 0 -1.447088 1.233087 -0.806492 12 1 0 -1.609223 0.680565 -1.724139 13 1 0 -0.918390 0.677932 -0.041786 14 6 0 -1.449339 2.614804 -0.806686 15 1 0 -0.922745 3.172030 -0.042097 16 1 0 -1.613892 3.166634 -1.724286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081941 1.811223 0.000000 4 C 1.379777 2.158460 2.147097 0.000000 5 H 2.145022 3.095495 2.483511 1.089660 0.000000 6 C 2.425595 2.755890 3.407460 1.411128 2.153754 7 C 2.820292 2.654502 3.893916 2.425593 3.390978 8 H 3.893813 3.688146 4.961051 3.407437 4.278006 9 H 3.390972 3.830248 4.278008 2.153739 2.445738 10 H 2.654485 2.080599 3.688179 2.755887 3.830235 11 C 2.114126 2.332909 2.568156 2.716744 3.437135 12 H 2.377296 2.986211 2.536260 2.755867 3.141991 13 H 2.368964 2.275784 2.567817 3.384051 4.133888 14 C 2.892508 2.884027 3.667487 3.054692 3.897962 15 H 3.556045 3.219955 4.355061 3.869239 4.815473 16 H 3.558214 3.753410 4.331778 3.331800 3.993782 6 7 8 9 10 6 C 0.000000 7 C 1.379723 0.000000 8 H 2.147096 1.081912 0.000000 9 H 1.089672 2.144974 2.483545 0.000000 10 H 2.158451 1.085551 1.811252 3.095515 0.000000 11 C 3.054778 2.893080 3.667866 3.898057 2.884329 12 H 3.332293 3.559030 4.332324 3.994232 3.753948 13 H 3.869423 3.556625 4.355448 4.815657 3.220318 14 C 2.717085 2.115015 2.568797 3.437501 2.333429 15 H 3.384176 2.369569 2.568281 4.134062 2.276163 16 H 2.755708 2.377634 2.536463 3.141895 2.986254 11 12 13 14 15 11 C 0.000000 12 H 1.083349 0.000000 13 H 1.082818 1.818672 0.000000 14 C 1.381719 2.146756 2.149058 0.000000 15 H 2.149124 3.083491 2.494102 1.082773 0.000000 16 H 2.146805 2.486073 3.083532 1.083321 1.818646 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): 4.3994999 3.8662271 2.4557746 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 144.0480607758 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(RPM6) = 0.112860232836 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05767 -0.95269 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53046 -0.51236 Alpha occ. eigenvalues -- -0.50173 -0.46233 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32532 Alpha virt. eigenvalues -- 0.01735 0.03065 0.09828 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268353 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850806 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865357 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153982 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153852 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268485 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850798 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280252 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856165 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.862553 0.000000 0.000000 0.000000 14 C 0.000000 4.280348 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.856161 Mulliken charges: 1 1 C -0.268353 2 H 0.149194 3 H 0.134643 4 C -0.153982 5 H 0.137506 6 C -0.153852 7 C -0.268485 8 H 0.134659 9 H 0.137497 10 H 0.149202 11 C -0.280252 12 H 0.143835 13 H 0.137447 14 C -0.280348 15 H 0.137450 16 H 0.143839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015484 4 C -0.016476 6 C -0.016355 7 C 0.015375 11 C 0.001030 14 C 0.000942 APT charges: 1 1 C -0.268353 2 H 0.149194 3 H 0.134643 4 C -0.153982 5 H 0.137506 6 C -0.153852 7 C -0.268485 8 H 0.134659 9 H 0.137497 10 H 0.149202 11 C -0.280252 12 H 0.143835 13 H 0.137447 14 C -0.280348 15 H 0.137450 16 H 0.143839 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015484 4 C -0.016476 6 C -0.016355 7 C 0.015375 11 C 0.001030 14 C 0.000942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5325 Y= 0.0004 Z= 0.1473 Tot= 0.5525 N-N= 1.440480607758D+02 E-N=-2.461460407762D+02 KE=-2.102716503182D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.498 -0.008 60.141 7.632 0.016 24.971 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 0.000056040 -0.000040989 0.000028010 2 1 0.000014363 0.000005005 -0.000001268 3 1 0.000000583 -0.000000646 0.000000347 4 6 -0.000018001 0.000099475 -0.000053105 5 1 -0.000008004 0.000000157 0.000005529 6 6 -0.000030029 -0.000100299 -0.000062186 7 6 0.000096208 0.000032546 0.000017076 8 1 -0.000009560 0.000007931 0.000008709 9 1 -0.000009008 -0.000000649 0.000006123 10 1 0.000019021 -0.000002160 -0.000006722 11 6 -0.000015109 -0.000118478 0.000013399 12 1 -0.000019224 -0.000006458 0.000000148 13 1 -0.000001481 0.000007493 0.000008308 14 6 -0.000062738 0.000118420 0.000024010 15 1 -0.000005166 -0.000006487 0.000017469 16 1 -0.000007896 0.000005139 -0.000005845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118478 RMS 0.000040617 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 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367480 -1.415516 0.518473 2 1 0 -0.022631 -1.036234 1.475770 3 1 0 -0.239660 -2.484031 0.408575 4 6 0 -1.230686 -0.713591 -0.278534 5 1 0 -1.812099 -1.223531 -1.046641 6 6 0 -1.233351 0.709227 -0.278589 7 6 0 -0.372995 1.414490 0.518478 8 1 0 -0.248780 2.483369 0.408244 9 1 0 -1.816588 1.216898 -1.046830 10 1 0 -0.026596 1.036541 1.475728 11 6 0 1.500332 -0.681038 -0.256087 12 1 0 1.311992 -1.243580 -1.162993 13 1 0 2.002613 -1.246222 0.519478 14 6 0 1.498093 0.686071 -0.256274 15 1 0 1.998252 1.253227 0.519166 16 1 0 1.307329 1.247822 -1.163136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085906 0.000000 3 H 1.081730 1.811663 0.000000 4 C 1.368592 2.154316 2.142127 0.000000 5 H 2.138542 3.098359 2.485775 1.089985 0.000000 6 C 2.428904 2.755041 3.414164 1.422821 2.158798 7 C 2.830011 2.654281 3.902348 2.428907 3.388181 8 H 3.902248 3.684882 4.967409 3.414141 4.278056 9 H 3.388169 3.828628 4.278058 2.158784 2.440433 10 H 2.654265 2.072778 3.684921 2.755037 3.828615 11 C 2.151307 2.333433 2.592322 2.731304 3.448402 12 H 2.382754 2.964334 2.533016 2.743787 3.126322 13 H 2.376131 2.249489 2.563642 3.372646 4.123745 14 C 2.915006 2.877310 3.675780 3.066885 3.902388 15 H 3.566354 3.200109 4.357475 3.864032 4.806751 16 H 3.567375 3.734907 4.334764 3.327339 3.981456 6 7 8 9 10 6 C 0.000000 7 C 1.368548 0.000000 8 H 2.142125 1.081704 0.000000 9 H 1.089995 2.138502 2.485802 0.000000 10 H 2.154303 1.085893 1.811684 3.098370 0.000000 11 C 3.066980 2.915569 3.676166 3.902486 2.877632 12 H 3.327822 3.568174 4.335314 3.981892 3.735454 13 H 3.864215 3.566918 4.357865 4.806930 3.200485 14 C 2.731633 2.152163 2.592958 3.448749 2.333953 15 H 3.372774 2.376725 2.564119 4.123914 2.249883 16 H 2.743641 2.383086 2.533237 3.126235 2.964389 11 12 13 14 15 11 C 0.000000 12 H 1.083699 0.000000 13 H 1.083153 1.818701 0.000000 14 C 1.367110 2.140169 2.142449 0.000000 15 H 2.142504 3.087824 2.499453 1.083113 0.000000 16 H 2.140208 2.491407 3.087858 1.083676 1.818665 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): 4.3837174 3.8275853 2.4375428 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 143.9269942587 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 5.538861 -3.631034 1.052742 Rot= 1.000000 0.000000 0.000047 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(RPM6) = 0.111887949745 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0053 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.43D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 -0.010047637 -0.003871341 0.003857954 2 1 0.000513143 0.000070963 -0.000622056 3 1 -0.000420299 -0.000213367 0.000280303 4 6 0.000135451 -0.002474505 0.000573051 5 1 0.000226563 0.000164260 -0.000288549 6 6 0.000114635 0.002473858 0.000562708 7 6 -0.010010351 0.003823896 0.003842270 8 1 -0.000431663 0.000219229 0.000288902 9 1 0.000226485 -0.000163836 -0.000287960 10 1 0.000517207 -0.000066118 -0.000626794 11 6 0.010449749 0.002321617 -0.004157380 12 1 -0.000383278 -0.000029358 0.000290885 13 1 -0.000458297 -0.000014611 0.000067764 14 6 0.010401099 -0.002281516 -0.004142789 15 1 -0.000461696 0.000014032 0.000076945 16 1 -0.000371110 0.000026798 0.000284746 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449749 RMS 0.003350707 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 = 0.000023799 at pt 19 Maximum DWI gradient std dev = 0.034258178 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384656 -1.421674 0.524237 2 1 0 -0.012195 -1.034167 1.467436 3 1 0 -0.249121 -2.488854 0.414335 4 6 0 -1.230093 -0.718193 -0.277192 5 1 0 -1.808427 -1.220938 -1.052571 6 6 0 -1.232781 0.713834 -0.277251 7 6 0 -0.390110 1.420566 0.524196 8 1 0 -0.258411 2.488198 0.414120 9 1 0 -1.812944 1.214324 -1.052728 10 1 0 -0.016056 1.034513 1.467345 11 6 0 1.517679 -0.676016 -0.262975 12 1 0 1.305069 -1.245750 -1.159747 13 1 0 1.996058 -1.248236 0.522166 14 6 0 1.515365 0.681125 -0.263130 15 1 0 1.991579 1.255206 0.521947 16 1 0 1.300550 1.249958 -1.159926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085594 0.000000 3 H 1.081352 1.811428 0.000000 4 C 1.360859 2.151009 2.139102 0.000000 5 H 2.133950 3.100285 2.488144 1.090154 0.000000 6 C 2.433535 2.754863 3.420978 1.432030 2.162368 7 C 2.842245 2.656735 3.913505 2.433534 3.387530 8 H 3.913459 3.684719 4.977061 3.420968 4.279185 9 H 3.387523 3.827485 4.279176 2.162359 2.435267 10 H 2.656721 2.068683 3.684734 2.754863 3.827483 11 C 2.189654 2.337329 2.620442 2.748133 3.461703 12 H 2.392054 2.946530 2.537430 2.735739 3.115439 13 H 2.387024 2.229897 2.567410 3.365705 4.117602 14 C 2.941391 2.875851 3.690682 3.081530 3.910071 15 H 3.579411 3.185952 4.364666 3.861619 4.801088 16 H 3.579656 3.720693 4.342637 3.325206 3.972731 6 7 8 9 10 6 C 0.000000 7 C 1.360838 0.000000 8 H 2.139102 1.081341 0.000000 9 H 1.090158 2.133935 2.488167 0.000000 10 H 2.151015 1.085580 1.811414 3.100307 0.000000 11 C 3.081707 2.941931 3.691233 3.910262 2.876153 12 H 3.325575 3.580299 4.343258 3.973087 3.721099 13 H 3.861890 3.579988 4.365232 4.801354 3.186363 14 C 2.748377 2.190318 2.621156 3.461995 2.337664 15 H 3.365754 2.387425 2.567947 4.117727 2.230041 16 H 2.735747 2.392427 2.537955 3.115543 2.946595 11 12 13 14 15 11 C 0.000000 12 H 1.083513 0.000000 13 H 1.082926 1.818325 0.000000 14 C 1.357142 2.135648 2.137800 0.000000 15 H 2.137827 3.090982 2.503447 1.082911 0.000000 16 H 2.135660 2.495712 3.090978 1.083495 1.818309 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): 4.3608407 3.7814743 2.4151346 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 143.7323803825 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000361 0.000000 -0.000106 Rot= 1.000000 -0.000001 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(RPM6) = 0.109558403032 A.U. after 12 cycles NFock= 11 Conv=0.97D-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=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.67D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.39D-05 Max=6.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 -0.015310565 -0.005911034 0.005788093 2 1 0.000633716 0.000051632 -0.000725095 3 1 -0.000833451 -0.000404549 0.000506552 4 6 0.000054975 -0.003476333 0.000854418 5 1 0.000274675 0.000218870 -0.000429162 6 6 0.000044405 0.003477144 0.000854992 7 6 -0.015300133 0.005846798 0.005769426 8 1 -0.000836180 0.000401962 0.000507442 9 1 0.000274328 -0.000217325 -0.000427872 10 1 0.000635231 -0.000049618 -0.000726514 11 6 0.016005456 0.003420969 -0.006362016 12 1 -0.000379804 -0.000084507 0.000288549 13 1 -0.000433554 -0.000088073 0.000079496 14 6 0.015986816 -0.003357124 -0.006345962 15 1 -0.000436079 0.000086210 0.000080284 16 1 -0.000379837 0.000084978 0.000287369 ------------------------------------------------------------------- Cartesian Forces: Max 0.016005456 RMS 0.005105390 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 = 0.000017165 at pt 45 Maximum DWI gradient std dev = 0.020938985 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52228 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401622 -1.428193 0.530474 2 1 0 -0.004325 -1.033505 1.460155 3 1 0 -0.261403 -2.494508 0.421426 4 6 0 -1.230059 -0.721982 -0.276224 5 1 0 -1.805426 -1.218358 -1.058160 6 6 0 -1.232759 0.717624 -0.276283 7 6 0 -0.407070 1.427016 0.530416 8 1 0 -0.270722 2.493810 0.421218 9 1 0 -1.809944 1.211761 -1.058302 10 1 0 -0.008172 1.033877 1.460054 11 6 0 1.535401 -0.672141 -0.269999 12 1 0 1.301044 -1.247544 -1.157478 13 1 0 1.992226 -1.250045 0.523525 14 6 0 1.533072 0.677320 -0.270140 15 1 0 1.987725 1.257002 0.523317 16 1 0 1.296520 1.251748 -1.157654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085325 0.000000 3 H 1.081009 1.810960 0.000000 4 C 1.354918 2.148135 2.137021 0.000000 5 H 2.130365 3.101620 2.490329 1.090349 0.000000 6 C 2.438477 2.755125 3.427553 1.439608 2.165019 7 C 2.855214 2.660974 3.925742 2.438477 3.387769 8 H 3.925707 3.686774 4.988326 3.427545 4.280661 9 H 3.387762 3.826761 4.280655 2.165011 2.430123 10 H 2.660960 2.067385 3.686783 2.755124 3.826759 11 C 2.228100 2.344093 2.650961 2.765916 3.475727 12 H 2.404347 2.932883 2.547371 2.731173 3.108194 13 H 2.400478 2.215938 2.576423 3.361781 4.113988 14 C 2.969378 2.878268 3.709299 3.097253 3.919201 15 H 3.594343 3.176845 4.375247 3.861318 4.797548 16 H 3.593820 3.710458 4.353740 3.325076 3.966533 6 7 8 9 10 6 C 0.000000 7 C 1.354903 0.000000 8 H 2.137020 1.081001 0.000000 9 H 1.090353 2.130355 2.490347 0.000000 10 H 2.148137 1.085314 1.810944 3.101635 0.000000 11 C 3.097450 2.969902 3.709866 3.919419 2.878575 12 H 3.325439 3.594428 4.354360 3.966896 3.710848 13 H 3.861598 3.594903 4.375826 4.797829 3.177259 14 C 2.766131 2.228696 2.651657 3.476001 2.344383 15 H 3.361815 2.400833 2.576956 4.114104 2.216047 16 H 2.731182 2.404687 2.547902 3.108309 2.932931 11 12 13 14 15 11 C 0.000000 12 H 1.083342 0.000000 13 H 1.082747 1.817556 0.000000 14 C 1.349463 2.132207 2.134353 0.000000 15 H 2.134371 3.093436 2.507051 1.082734 0.000000 16 H 2.132216 2.499295 3.093435 1.083331 1.817541 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): 4.3354908 3.7318841 2.3909630 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 143.4991446881 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000378 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000049 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(RPM6) = 0.106597206780 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.32D-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 -0.017284514 -0.007039096 0.006931382 2 1 0.000507051 -0.000054501 -0.000665409 3 1 -0.001225461 -0.000541485 0.000698199 4 6 -0.000407718 -0.003235479 0.000643396 5 1 0.000228680 0.000234955 -0.000447649 6 6 -0.000417486 0.003234246 0.000643625 7 6 -0.017279098 0.006968411 0.006913667 8 1 -0.001228087 0.000537124 0.000698635 9 1 0.000228677 -0.000233629 -0.000446450 10 1 0.000507872 0.000056134 -0.000666016 11 6 0.018580819 0.002885077 -0.007357597 12 1 -0.000180460 -0.000094901 0.000200661 13 1 -0.000205026 -0.000098949 -0.000001996 14 6 0.018562010 -0.002811248 -0.007344373 15 1 -0.000206749 0.000098356 -0.000000966 16 1 -0.000180510 0.000094986 0.000200893 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580819 RMS 0.005835099 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 = 0.000010785 at pt 45 Maximum DWI gradient std dev = 0.011192900 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78345 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418323 -1.434972 0.537078 2 1 0 0.000837 -1.034368 1.454224 3 1 0 -0.276897 -2.500991 0.429919 4 6 0 -1.230514 -0.724981 -0.275608 5 1 0 -1.803328 -1.215863 -1.063165 6 6 0 -1.233223 0.720622 -0.275667 7 6 0 -0.423767 1.433728 0.537004 8 1 0 -0.286244 2.500238 0.429713 9 1 0 -1.807846 1.209278 -1.063293 10 1 0 -0.003002 1.034757 1.454117 11 6 0 1.553399 -0.669365 -0.277107 12 1 0 1.300065 -1.249046 -1.156321 13 1 0 1.991560 -1.251573 0.523492 14 6 0 1.551054 0.674615 -0.277236 15 1 0 1.987039 1.258529 0.523294 16 1 0 1.295536 1.253255 -1.156494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085050 0.000000 3 H 1.080686 1.810337 0.000000 4 C 1.350630 2.145756 2.135736 0.000000 5 H 2.127681 3.102451 2.492157 1.090562 0.000000 6 C 2.443604 2.755978 3.433832 1.445605 2.166828 7 C 2.868705 2.667035 3.938915 2.443605 3.388814 8 H 3.938889 3.691270 5.001238 3.433826 4.282480 9 H 3.388809 3.826640 4.282475 2.166822 2.425145 10 H 2.667023 2.069129 3.691276 2.755978 3.826639 11 C 2.266437 2.353972 2.684162 2.784469 3.490582 12 H 2.419716 2.923871 2.563266 2.730225 3.104968 13 H 2.416889 2.208261 2.591466 3.361193 4.113384 14 C 2.998652 2.884745 3.731749 3.113839 3.929818 15 H 3.611219 3.173170 4.389547 3.863315 4.796493 16 H 3.609994 3.704769 4.368479 3.327207 3.963358 6 7 8 9 10 6 C 0.000000 7 C 1.350619 0.000000 8 H 2.135735 1.080679 0.000000 9 H 1.090565 2.127675 2.492171 0.000000 10 H 2.145757 1.085042 1.810321 3.102462 0.000000 11 C 3.114053 2.999161 3.732327 3.930058 2.885057 12 H 3.327565 3.610571 4.369097 3.963726 3.705148 13 H 3.863603 3.611762 4.390133 4.796786 3.173585 14 C 2.784657 2.266971 2.684835 3.490839 2.354225 15 H 3.361215 2.417203 2.591990 4.113494 2.208341 16 H 2.730233 2.420023 2.563796 3.105092 2.923907 11 12 13 14 15 11 C 0.000000 12 H 1.083155 0.000000 13 H 1.082547 1.816574 0.000000 14 C 1.343983 2.129850 2.131997 0.000000 15 H 2.132009 3.095315 2.510106 1.082537 0.000000 16 H 2.129855 2.502305 3.095313 1.083147 1.816560 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): 4.3081364 3.6794040 2.3653143 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 143.2290483035 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000403 0.000000 -0.000058 Rot= 1.000000 0.000000 0.000052 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(RPM6) = 0.103415272677 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.73D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.44D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.43D-09 Max=4.04D-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 -0.017520360 -0.007325870 0.007303725 2 1 0.000295975 -0.000179859 -0.000529840 3 1 -0.001537570 -0.000618860 0.000828621 4 6 -0.000798451 -0.002659539 0.000421947 5 1 0.000154517 0.000228203 -0.000407917 6 6 -0.000805667 0.002656848 0.000422258 7 6 -0.017519151 0.007255036 0.007287772 8 1 -0.001539877 0.000613213 0.000828623 9 1 0.000154664 -0.000227180 -0.000406868 10 1 0.000296220 0.000180751 -0.000530306 11 6 0.019265697 0.002130483 -0.007598972 12 1 0.000076435 -0.000087123 0.000088906 13 1 0.000077418 -0.000093067 -0.000105268 14 6 0.019248239 -0.002054688 -0.007587430 15 1 0.000075984 0.000093536 -0.000104433 16 1 0.000075925 0.000088116 0.000089181 ------------------------------------------------------------------- Cartesian Forces: Max 0.019265697 RMS 0.005979830 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 = 0.000006185 at pt 34 Maximum DWI gradient std dev = 0.007672110 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04464 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434746 -1.441787 0.543847 2 1 0 0.003480 -1.036673 1.449696 3 1 0 -0.295388 -2.508077 0.439568 4 6 0 -1.231323 -0.727346 -0.275212 5 1 0 -1.802054 -1.213466 -1.067544 6 6 0 -1.234038 0.722983 -0.275270 7 6 0 -0.440191 1.440476 0.543759 8 1 0 -0.304760 2.507255 0.439360 9 1 0 -1.806570 1.206890 -1.067661 10 1 0 -0.000359 1.037069 1.449583 11 6 0 1.571514 -0.667380 -0.284230 12 1 0 1.301963 -1.250292 -1.156227 13 1 0 1.993888 -1.252861 0.522171 14 6 0 1.569154 0.672701 -0.284349 15 1 0 1.989351 1.259828 0.521981 16 1 0 1.297426 1.254514 -1.156396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084768 0.000000 3 H 1.080402 1.809616 0.000000 4 C 1.347523 2.143765 2.134921 0.000000 5 H 2.125616 3.102855 2.493481 1.090797 0.000000 6 C 2.448683 2.757417 3.439739 1.450332 2.167989 7 C 2.882268 2.674665 3.952581 2.448685 3.390336 8 H 3.952562 3.698001 5.015341 3.439735 4.284439 9 H 3.390332 3.827132 4.284436 2.167984 2.420360 10 H 2.674655 2.073746 3.698004 2.757418 3.827133 11 C 2.304451 2.366771 2.719811 2.803493 3.506102 12 H 2.437843 2.919336 2.584591 2.732617 3.105502 13 H 2.436068 2.206528 2.612120 3.363625 4.115571 14 C 3.028627 2.894859 3.757382 3.130956 3.941581 15 H 3.629800 3.174627 4.407259 3.867444 4.797763 16 H 3.627849 3.703451 4.386485 3.331490 3.963029 6 7 8 9 10 6 C 0.000000 7 C 1.347516 0.000000 8 H 2.134919 1.080397 0.000000 9 H 1.090799 2.125612 2.493491 0.000000 10 H 2.143766 1.084761 1.809601 3.102863 0.000000 11 C 3.131183 3.029122 3.757964 3.941840 2.895175 12 H 3.331846 3.628400 4.387097 3.963403 3.703824 13 H 3.867735 3.630327 4.407847 4.798064 3.175043 14 C 2.803657 2.304931 2.720459 3.506344 2.366993 15 H 3.363636 2.436346 2.612632 4.115675 2.206584 16 H 2.732621 2.438119 2.585111 3.105630 2.919359 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.082345 1.815430 0.000000 14 C 1.340083 2.128254 2.130414 0.000000 15 H 2.130422 3.096706 2.512694 1.082337 0.000000 16 H 2.128256 2.504810 3.096704 1.082963 1.815417 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): 4.2799797 3.6251304 2.3387876 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 142.9322355100 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000422 -0.000001 -0.000025 Rot= 1.000000 0.000000 0.000054 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(RPM6) = 0.100234846322 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 -0.016870574 -0.007081410 0.007175284 2 1 0.000089680 -0.000288597 -0.000379063 3 1 -0.001750037 -0.000642704 0.000896382 4 6 -0.001057453 -0.002062932 0.000275420 5 1 0.000082094 0.000211904 -0.000345917 6 6 -0.001062336 0.002059261 0.000275667 7 6 -0.016872092 0.007013917 0.007161393 8 1 -0.001752052 0.000636180 0.000896135 9 1 0.000082326 -0.000211195 -0.000345035 10 1 0.000089500 0.000288738 -0.000379496 11 6 0.018879843 0.001487430 -0.007410034 12 1 0.000308525 -0.000073658 -0.000014004 13 1 0.000330873 -0.000081122 -0.000196703 14 6 0.018864258 -0.001413724 -0.007400369 15 1 0.000329623 0.000082515 -0.000195980 16 1 0.000307821 0.000075399 -0.000013680 ------------------------------------------------------------------- Cartesian Forces: Max 0.018879843 RMS 0.005806539 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= -0.0001620067 Current lowest Hessian eigenvalue = 0.0000213177 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003517 at pt 34 Maximum DWI gradient std dev = 0.005501324 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30586 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450906 -1.448484 0.550642 2 1 0 0.003930 -1.040249 1.446499 3 1 0 -0.316518 -2.515531 0.450087 4 6 0 -1.232392 -0.729210 -0.274935 5 1 0 -1.801495 -1.211162 -1.071320 6 6 0 -1.235111 0.724844 -0.274993 7 6 0 -0.456353 1.447110 0.550542 8 1 0 -0.325912 2.514631 0.449876 9 1 0 -1.806008 1.204593 -1.071427 10 1 0 0.000087 1.040646 1.446381 11 6 0 1.589651 -0.665945 -0.291322 12 1 0 1.306396 -1.251323 -1.157084 13 1 0 1.998889 -1.253952 0.519737 14 6 0 1.587278 0.671336 -0.291433 15 1 0 1.994338 1.260939 0.519555 16 1 0 1.301851 1.255567 -1.157249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084477 0.000000 3 H 1.080166 1.808862 0.000000 4 C 1.345234 2.142096 2.134344 0.000000 5 H 2.123953 3.102932 2.494237 1.091048 0.000000 6 C 2.453570 2.759404 3.445226 1.454056 2.168651 7 C 2.895599 2.683571 3.966379 2.453572 3.392086 8 H 3.966366 3.706646 5.030171 3.445223 4.286364 9 H 3.392084 3.828204 4.286363 2.168647 2.415759 10 H 2.683563 2.080898 3.706647 2.759406 3.828206 11 C 2.342039 2.382150 2.757560 2.822799 3.522149 12 H 2.458315 2.918838 2.610569 2.737925 3.109334 13 H 2.457700 2.210072 2.637715 3.368684 4.120220 14 C 3.058909 2.908079 3.785553 3.148386 3.954214 15 H 3.649817 3.180632 4.427935 3.873460 4.801096 16 H 3.647046 3.706060 4.407247 3.337694 3.965210 6 7 8 9 10 6 C 0.000000 7 C 1.345228 0.000000 8 H 2.134342 1.080162 0.000000 9 H 1.091050 2.123950 2.494243 0.000000 10 H 2.142096 1.084472 1.808848 3.102937 0.000000 11 C 3.148625 3.059390 3.786135 3.954488 2.908398 12 H 3.338050 3.647575 4.407851 3.965592 3.706426 13 H 3.873756 3.650328 4.428521 4.801404 3.181046 14 C 2.822944 2.342471 2.758182 3.522377 2.382343 15 H 3.368686 2.457948 2.638211 4.120319 2.210107 16 H 2.737922 2.458560 2.611073 3.109461 2.918847 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.082148 1.814189 0.000000 14 C 1.337283 2.127172 2.129355 0.000000 15 H 2.129360 3.097716 2.514895 1.082142 0.000000 16 H 2.127173 2.506894 3.097714 1.082789 1.814178 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): 4.2518882 3.5698901 2.3118213 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 142.6172830839 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000436 -0.000001 0.000005 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(RPM6) = 0.971738008382E-01 A.U. after 13 cycles NFock= 12 Conv=0.21D-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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-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 -0.015794794 -0.006542231 0.006759181 2 1 -0.000076217 -0.000366958 -0.000243451 3 1 -0.001863452 -0.000625075 0.000910208 4 6 -0.001205562 -0.001554956 0.000204861 5 1 0.000022978 0.000192477 -0.000281675 6 6 -0.001208635 0.001550702 0.000204966 7 6 -0.015797994 0.006479694 0.006747416 8 1 -0.001865167 0.000618077 0.000909824 9 1 0.000023258 -0.000192045 -0.000280956 10 1 -0.000076698 0.000366486 -0.000243885 11 6 0.017920592 0.001022076 -0.006990069 12 1 0.000483677 -0.000059633 -0.000094677 13 1 0.000524429 -0.000068264 -0.000262920 14 6 0.017907347 -0.000952607 -0.006982195 15 1 0.000523329 0.000070341 -0.000262291 16 1 0.000482909 0.000061915 -0.000094337 ------------------------------------------------------------------- Cartesian Forces: Max 0.017920592 RMS 0.005468586 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 = 0.000001981 at pt 34 Maximum DWI gradient std dev = 0.004124485 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56711 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466827 -1.454969 0.557380 2 1 0 0.002553 -1.044890 1.444490 3 1 0 -0.339844 -2.523136 0.461192 4 6 0 -1.233664 -0.730683 -0.274707 5 1 0 -1.801531 -1.208940 -1.074557 6 6 0 -1.236386 0.726312 -0.274765 7 6 0 -0.472278 1.453531 0.557268 8 1 0 -0.349258 2.522149 0.460975 9 1 0 -1.806039 1.202374 -1.074655 10 1 0 -0.001296 1.045279 1.444367 11 6 0 1.607769 -0.664885 -0.298358 12 1 0 1.312959 -1.252175 -1.158752 13 1 0 2.006188 -1.254880 0.516388 14 6 0 1.605384 0.670346 -0.298461 15 1 0 2.001624 1.261896 0.516214 16 1 0 1.308403 1.256450 -1.158913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084180 0.000000 3 H 1.079981 1.808127 0.000000 4 C 1.343502 2.140700 2.133858 0.000000 5 H 2.122542 3.102778 2.494426 1.091312 0.000000 6 C 2.458185 2.761877 3.450266 1.456998 2.168930 7 C 2.908505 2.693461 3.980031 2.458187 3.393894 8 H 3.980023 3.716832 5.045294 3.450264 4.288121 9 H 3.393892 3.829791 4.288121 2.168926 2.411318 10 H 2.693456 2.090173 3.716831 2.761881 3.829794 11 C 2.379174 2.399717 2.797000 2.842294 3.538616 12 H 2.480699 2.921814 2.640325 2.745683 3.115927 13 H 2.481434 2.218112 2.667468 3.375982 4.126976 14 C 3.089253 2.923864 3.815667 3.166014 3.967506 15 H 3.671008 3.190493 4.451064 3.881110 4.806201 16 H 3.667273 3.712023 4.430206 3.345538 3.969502 6 7 8 9 10 6 C 0.000000 7 C 1.343498 0.000000 8 H 2.133856 1.079978 0.000000 9 H 1.091314 2.122540 2.494430 0.000000 10 H 2.140701 1.084176 1.808115 3.102781 0.000000 11 C 3.166260 3.089721 3.816246 3.967793 2.924182 12 H 3.345893 3.667784 4.430802 3.969891 3.712383 13 H 3.881408 3.671505 4.451645 4.806516 3.190904 14 C 2.842420 2.379565 2.797596 3.538833 2.399884 15 H 3.375975 2.481652 2.667946 4.127070 2.218125 16 H 2.745672 2.480916 2.640810 3.116051 2.921809 11 12 13 14 15 11 C 0.000000 12 H 1.082636 0.000000 13 H 1.081963 1.812917 0.000000 14 C 1.335233 2.126429 2.128643 0.000000 15 H 2.128646 3.098439 2.516780 1.081958 0.000000 16 H 2.126429 2.508629 3.098437 1.082632 1.812908 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): 4.2244412 3.5142592 2.2847112 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 142.2908620299 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000443 -0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 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(RPM6) = 0.942944011260E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 -0.014534459 -0.005868833 0.006202553 2 1 -0.000195454 -0.000413316 -0.000133958 3 1 -0.001890001 -0.000578903 0.000882990 4 6 -0.001282593 -0.001153327 0.000185498 5 1 -0.000020415 0.000172790 -0.000224482 6 6 -0.001284364 0.001148755 0.000185441 7 6 -0.014538608 0.005811873 0.006192794 8 1 -0.001891418 0.000571768 0.000882552 9 1 -0.000020108 -0.000172581 -0.000223914 10 1 -0.000196138 0.000412412 -0.000134397 11 6 0.016679949 0.000703219 -0.006457380 12 1 0.000597962 -0.000046916 -0.000150903 13 1 0.000655114 -0.000056195 -0.000302827 14 6 0.016669158 -0.000638989 -0.006451110 15 1 0.000654159 0.000058720 -0.000302289 16 1 0.000597215 0.000049524 -0.000150570 ------------------------------------------------------------------- Cartesian Forces: Max 0.016679949 RMS 0.005053409 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 = 0.000001078 at pt 34 Maximum DWI gradient std dev = 0.003256057 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82838 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482539 -1.461186 0.564017 2 1 0 -0.000322 -1.050380 1.443505 3 1 0 -0.364906 -2.530705 0.472630 4 6 0 -1.235117 -0.731850 -0.274479 5 1 0 -1.802048 -1.206786 -1.077337 6 6 0 -1.237840 0.727475 -0.274538 7 6 0 -0.487995 1.459687 0.563895 8 1 0 -0.374338 2.529625 0.472408 9 1 0 -1.806553 1.200222 -1.077429 10 1 0 -0.004181 1.050757 1.443375 11 6 0 1.625861 -0.664083 -0.305326 12 1 0 1.321259 -1.252880 -1.161090 13 1 0 2.015432 -1.255671 0.512311 14 6 0 1.623465 0.669614 -0.305423 15 1 0 2.010856 1.262723 0.512143 16 1 0 1.316694 1.257190 -1.161247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083879 0.000000 3 H 1.079843 1.807452 0.000000 4 C 1.342155 2.139544 2.133382 0.000000 5 H 2.121289 3.102471 2.494101 1.091584 0.000000 6 C 2.462497 2.764758 3.454853 1.459327 2.168913 7 C 2.920878 2.704066 3.993333 2.462498 3.395653 8 H 3.993328 3.728183 5.060339 3.454852 4.289619 9 H 3.395652 3.831812 4.289621 2.168910 2.407013 10 H 2.704062 2.101140 3.728181 2.764763 3.831816 11 C 2.415881 2.419113 2.837718 2.861947 3.555431 12 H 2.504610 2.927712 2.673019 2.755469 3.124770 13 H 2.506944 2.229917 2.700610 3.385188 4.135520 14 C 3.119534 2.941737 3.847211 3.183795 3.981316 15 H 3.693155 3.203548 4.476148 3.890172 4.812813 16 H 3.688271 3.720772 4.454827 3.354755 3.975522 6 7 8 9 10 6 C 0.000000 7 C 1.342152 0.000000 8 H 2.133380 1.079840 0.000000 9 H 1.091585 2.121288 2.494102 0.000000 10 H 2.139545 1.083875 1.807442 3.102473 0.000000 11 C 3.184049 3.119989 3.847783 3.981613 2.942052 12 H 3.355111 3.688766 4.455413 3.975918 3.721125 13 H 3.890473 3.693640 4.476724 4.813133 3.203955 14 C 2.862057 2.416235 2.838288 3.555638 2.419256 15 H 3.385172 2.507136 2.701068 4.135609 2.229910 16 H 2.755449 2.504800 2.673482 3.124891 2.927693 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081791 1.811671 0.000000 14 C 1.333699 2.125907 2.128157 0.000000 15 H 2.128159 3.098953 2.518399 1.081787 0.000000 16 H 2.125906 2.510075 3.098952 1.082492 1.811664 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): 4.1979915 3.4586006 2.2576376 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 141.9577313091 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000445 -0.000001 0.000046 Rot= 1.000000 0.000000 0.000056 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(RPM6) = 0.916279750738E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-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 -0.013217930 -0.005157411 0.005594442 2 1 -0.000274394 -0.000431541 -0.000051085 3 1 -0.001846496 -0.000515557 0.000827586 4 6 -0.001320264 -0.000846996 0.000194732 5 1 -0.000049563 0.000153913 -0.000177383 6 6 -0.001321145 0.000842253 0.000194526 7 6 -0.013222502 0.005106091 0.005586474 8 1 -0.001847627 0.000508591 0.000827143 9 1 -0.000049244 -0.000153873 -0.000176949 10 1 -0.000275206 0.000430357 -0.000051514 11 6 0.015325386 0.000487497 -0.005880613 12 1 0.000659950 -0.000036039 -0.000185477 13 1 0.000731835 -0.000045309 -0.000320725 14 6 0.015316896 -0.000428853 -0.005875714 15 1 0.000731027 0.000048084 -0.000320274 16 1 0.000659276 0.000038792 -0.000185169 ------------------------------------------------------------------- Cartesian Forces: Max 0.015325386 RMS 0.004610450 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 = 0.000000533 at pt 34 Maximum DWI gradient std dev = 0.002729392 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08967 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498073 -1.467108 0.570533 2 1 0 -0.004444 -1.056515 1.443393 3 1 0 -0.391249 -2.538083 0.484189 4 6 0 -1.236750 -0.732778 -0.274223 5 1 0 -1.802951 -1.204693 -1.079749 6 6 0 -1.239474 0.728396 -0.274281 7 6 0 -0.503535 1.465548 0.570402 8 1 0 -0.400697 2.536904 0.483960 9 1 0 -1.807450 1.198128 -1.079835 10 1 0 -0.008315 1.056874 1.443258 11 6 0 1.643942 -0.663462 -0.312223 12 1 0 1.330965 -1.253463 -1.163971 13 1 0 2.026328 -1.256343 0.507660 14 6 0 1.641538 0.669062 -0.312315 15 1 0 2.021741 1.263436 0.507499 16 1 0 1.326390 1.257813 -1.164125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083578 0.000000 3 H 1.079748 1.806858 0.000000 4 C 1.341080 2.138595 2.132882 0.000000 5 H 2.120141 3.102069 2.493338 1.091860 0.000000 6 C 2.466500 2.767962 3.458996 1.461177 2.168667 7 C 2.932661 2.715144 4.006133 2.466502 3.397303 8 H 4.006131 3.740346 5.074996 3.458995 4.290810 9 H 3.397303 3.834179 4.290812 2.168665 2.402825 10 H 2.715142 2.113392 3.740343 2.767968 3.834184 11 C 2.452210 2.440053 2.879319 2.881777 3.572548 12 H 2.529729 2.936061 2.707896 2.766934 3.135426 13 H 2.533964 2.244897 2.736436 3.396047 4.145589 14 C 3.149695 2.961314 3.879745 3.201741 3.995549 15 H 3.716088 3.219239 4.502734 3.900478 4.820714 16 H 3.709838 3.731807 4.480630 3.365125 3.982942 6 7 8 9 10 6 C 0.000000 7 C 1.341078 0.000000 8 H 2.132881 1.079746 0.000000 9 H 1.091862 2.120139 2.493338 0.000000 10 H 2.138596 1.083575 1.806850 3.102070 0.000000 11 C 3.201999 3.150138 3.880310 3.995855 2.961625 12 H 3.365482 3.710318 4.481207 3.983344 3.732154 13 H 3.900780 3.716562 4.503303 4.821040 3.219641 14 C 2.881874 2.452533 2.879863 3.572746 2.440174 15 H 3.396024 2.534133 2.736875 4.145673 2.244870 16 H 2.766905 2.529894 2.708337 3.135542 2.936027 11 12 13 14 15 11 C 0.000000 12 H 1.082373 0.000000 13 H 1.081636 1.810494 0.000000 14 C 1.332526 2.125530 2.127818 0.000000 15 H 2.127819 3.099317 2.519783 1.081633 0.000000 16 H 2.125529 2.511280 3.099316 1.082370 1.810489 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): 4.1727432 3.4031235 2.2307005 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 141.6211274854 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000439 -0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 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(RPM6) = 0.891878064671E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-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 -0.011913688 -0.004460478 0.004984519 2 1 -0.000322871 -0.000427235 0.000009176 3 1 -0.001750312 -0.000444123 0.000754850 4 6 -0.001338844 -0.000618217 0.000217218 5 1 -0.000067222 0.000136124 -0.000140332 6 6 -0.001339149 0.000613385 0.000216889 7 6 -0.011918315 0.004414614 0.004978085 8 1 -0.001751181 0.000437530 0.000754432 9 1 -0.000066899 -0.000136201 -0.000140009 10 1 -0.000323744 0.000425887 0.000008776 11 6 0.013951538 0.000340766 -0.005298969 12 1 0.000681737 -0.000027050 -0.000202826 13 1 0.000766694 -0.000035679 -0.000322211 14 6 0.013945056 -0.000287690 -0.005295202 15 1 0.000766033 0.000038555 -0.000321845 16 1 0.000681166 0.000029813 -0.000202551 ------------------------------------------------------------------- Cartesian Forces: Max 0.013951538 RMS 0.004167266 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002443707 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35096 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513456 -1.472717 0.576921 2 1 0 -0.009641 -1.063104 1.444035 3 1 0 -0.418443 -2.545146 0.495692 4 6 0 -1.238581 -0.733516 -0.273915 5 1 0 -1.804156 -1.202654 -1.081876 6 6 0 -1.241305 0.729128 -0.273974 7 6 0 -0.518924 1.471098 0.576782 8 1 0 -0.427905 2.543866 0.495457 9 1 0 -1.808651 1.196088 -1.081957 10 1 0 -0.013526 1.063441 1.443894 11 6 0 1.662040 -0.662970 -0.319051 12 1 0 1.341808 -1.253943 -1.167287 13 1 0 2.038648 -1.256907 0.502558 14 6 0 1.659629 0.668639 -0.319138 15 1 0 2.034053 1.264046 0.502401 16 1 0 1.337224 1.258337 -1.167436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083282 0.000000 3 H 1.079690 1.806356 0.000000 4 C 1.340204 2.137821 2.132352 0.000000 5 H 2.119068 3.101610 2.492229 1.092138 0.000000 6 C 2.470204 2.771399 3.462710 1.462647 2.168246 7 C 2.943820 2.726477 4.018319 2.470206 3.398812 8 H 4.018319 3.752995 5.089021 3.462710 4.291673 9 H 3.398812 3.836798 4.291676 2.168244 2.398746 10 H 2.726475 2.126548 3.752992 2.771405 3.836803 11 C 2.488220 2.462336 2.921438 2.901830 3.589942 12 H 2.555802 2.946496 2.744301 2.779813 3.147541 13 H 2.562292 2.262615 2.774329 3.408383 4.156984 14 C 3.179721 2.982310 3.912895 3.219892 4.010151 15 H 3.739682 3.237126 4.530422 3.911912 4.829740 16 H 3.731816 3.744719 4.507199 3.376482 3.991500 6 7 8 9 10 6 C 0.000000 7 C 1.340202 0.000000 8 H 2.132350 1.079689 0.000000 9 H 1.092139 2.119066 2.492228 0.000000 10 H 2.137821 1.083280 1.806350 3.101611 0.000000 11 C 3.220153 3.180153 3.913450 4.010464 2.982615 12 H 3.376840 3.732285 4.507766 3.991907 3.745058 13 H 3.912216 3.740146 4.530983 4.830070 3.237521 14 C 2.901916 2.488515 2.921958 3.590133 2.462437 15 H 3.408352 2.562439 2.774747 4.157064 2.262571 16 H 2.779775 2.555944 2.744719 3.147652 2.946448 11 12 13 14 15 11 C 0.000000 12 H 1.082267 0.000000 13 H 1.081496 1.809413 0.000000 14 C 1.331612 2.125250 2.127573 0.000000 15 H 2.127573 3.099569 2.520956 1.081494 0.000000 16 H 2.125249 2.512284 3.099569 1.082265 1.809409 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): 4.1488134 3.3479331 2.2039490 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 141.2831835672 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000425 -0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 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(RPM6) = 0.869761251242E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 -0.010657970 -0.003803888 0.004398878 2 1 -0.000349943 -0.000406043 0.000051909 3 1 -0.001617325 -0.000371338 0.000673134 4 6 -0.001349749 -0.000449813 0.000243538 5 1 -0.000076207 0.000119395 -0.000111970 6 6 -0.001349699 0.000444912 0.000243111 7 6 -0.010662368 0.003763187 0.004393750 8 1 -0.001617961 0.000365250 0.000672763 9 1 -0.000075891 -0.000119549 -0.000111741 10 1 -0.000350834 0.000404619 0.000051531 11 6 0.012611128 0.000239762 -0.004734411 12 1 0.000674794 -0.000019819 -0.000207295 13 1 0.000770947 -0.000027339 -0.000312434 14 6 0.012606319 -0.000192042 -0.004731560 15 1 0.000770425 0.000030208 -0.000312144 16 1 0.000674334 0.000022499 -0.000207057 ------------------------------------------------------------------- Cartesian Forces: Max 0.012611128 RMS 0.003738928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61226 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528707 -1.477999 0.583180 2 1 0 -0.015814 -1.069968 1.445346 3 1 0 -0.446080 -2.551796 0.506996 4 6 0 -1.240640 -0.734105 -0.273543 5 1 0 -1.805599 -1.200673 -1.083791 6 6 0 -1.243364 0.729710 -0.273602 7 6 0 -0.534182 1.476323 0.583034 8 1 0 -0.455555 2.550412 0.506755 9 1 0 -1.810088 1.194103 -1.083869 10 1 0 -0.019714 1.070280 1.445198 11 6 0 1.680190 -0.662574 -0.325813 12 1 0 1.353581 -1.254337 -1.170945 13 1 0 2.052226 -1.257370 0.497093 14 6 0 1.677773 0.668311 -0.325896 15 1 0 2.047623 1.264560 0.496942 16 1 0 1.348991 1.258778 -1.171092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082995 0.000000 3 H 1.079663 1.805947 0.000000 4 C 1.339478 2.137190 2.131799 0.000000 5 H 2.118055 3.101121 2.490869 1.092413 0.000000 6 C 2.473619 2.774978 3.466018 1.463818 2.167693 7 C 2.954327 2.737861 4.029800 2.473621 3.400164 8 H 4.029800 3.765830 5.102217 3.466018 4.292214 9 H 3.400165 3.839579 4.292218 2.167692 2.394781 10 H 2.737860 2.140251 3.765827 2.774985 3.839584 11 C 2.523968 2.485840 2.963741 2.922174 3.607605 12 H 2.582633 2.958752 2.781667 2.793915 3.160838 13 H 2.591777 2.282781 2.813747 3.422084 4.169560 14 C 3.209614 3.004521 3.946334 3.238309 4.025094 15 H 3.763847 3.256879 4.558863 3.924409 4.839774 16 H 3.754087 3.759187 4.534174 3.388711 4.000994 6 7 8 9 10 6 C 0.000000 7 C 1.339477 0.000000 8 H 2.131797 1.079662 0.000000 9 H 1.092414 2.118054 2.490867 0.000000 10 H 2.137191 1.082993 1.805942 3.101121 0.000000 11 C 3.238573 3.210035 3.946879 4.025412 3.004819 12 H 3.389070 3.754544 4.534729 4.001406 3.759520 13 H 3.924714 3.764302 4.559415 4.840107 3.257268 14 C 2.922250 2.524239 2.964237 3.607790 2.485923 15 H 3.422046 2.591905 2.814145 4.169635 2.282721 16 H 2.793869 2.582755 2.782062 3.160944 2.958691 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 H 1.081374 1.808443 0.000000 14 C 1.330887 2.125037 2.127387 0.000000 15 H 2.127387 3.099739 2.521935 1.081372 0.000000 16 H 2.125036 2.513119 3.099739 1.082175 1.808440 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): 4.1262746 3.2930696 2.1774022 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 140.9452853037 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000403 -0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 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(RPM6) = 0.849881572798E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-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 -0.009469468 -0.003198686 0.003850505 2 1 -0.000362478 -0.000372919 0.000081661 3 1 -0.001461179 -0.000301876 0.000588528 4 6 -0.001358356 -0.000327094 0.000268105 5 1 -0.000079068 0.000103604 -0.000090642 6 6 -0.001358079 0.000322170 0.000267643 7 6 -0.009473480 0.003162739 0.003846403 8 1 -0.001461619 0.000296398 0.000588201 9 1 -0.000078762 -0.000103802 -0.000090486 10 1 -0.000363329 0.000371463 0.000081343 11 6 0.011332930 0.000169338 -0.004198856 12 1 0.000648424 -0.000014153 -0.000202595 13 1 0.000753661 -0.000020302 -0.000295455 14 6 0.011329465 -0.000126664 -0.004196727 15 1 0.000753267 0.000023092 -0.000295231 16 1 0.000648070 0.000016692 -0.000202399 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332930 RMS 0.003333471 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320927 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87356 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543840 -1.482939 0.589311 2 1 0 -0.022919 -1.076937 1.447268 3 1 0 -0.473780 -2.557958 0.517978 4 6 0 -1.242969 -0.734576 -0.273094 5 1 0 -1.807229 -1.198758 -1.085561 6 6 0 -1.245693 0.730172 -0.273154 7 6 0 -0.549321 1.481205 0.589159 8 1 0 -0.483264 2.556470 0.517731 9 1 0 -1.811711 1.192184 -1.085636 10 1 0 -0.026835 1.077220 1.447115 11 6 0 1.698428 -0.662248 -0.332513 12 1 0 1.366130 -1.254660 -1.174870 13 1 0 2.066943 -1.257742 0.491333 14 6 0 1.696006 0.668054 -0.332593 15 1 0 2.062333 1.264986 0.491186 16 1 0 1.361533 1.259150 -1.175013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082722 0.000000 3 H 1.079658 1.805624 0.000000 4 C 1.338869 2.136675 2.131236 0.000000 5 H 2.117099 3.100617 2.489347 1.092683 0.000000 6 C 2.476753 2.778610 3.468939 1.464751 2.167049 7 C 2.964149 2.749098 4.040496 2.476755 3.401356 8 H 4.040497 3.778572 5.114437 3.468940 4.292455 9 H 3.401356 3.842433 4.292458 2.167048 2.390946 10 H 2.749098 2.154161 3.778568 2.778617 3.842438 11 C 2.559504 2.510502 3.005917 2.942886 3.625542 12 H 2.610064 2.972650 2.819502 2.809108 3.175108 13 H 2.622308 2.305217 2.854215 3.437087 4.183214 14 C 3.239381 3.027804 3.979773 3.257067 4.040371 15 H 3.788517 3.278257 4.587754 3.937943 4.850740 16 H 3.776551 3.774965 4.561239 3.401740 4.011279 6 7 8 9 10 6 C 0.000000 7 C 1.338868 0.000000 8 H 2.131234 1.079658 0.000000 9 H 1.092684 2.117097 2.489344 0.000000 10 H 2.136676 1.082721 1.805620 3.100618 0.000000 11 C 3.257331 3.239791 3.980307 4.040692 3.028095 12 H 3.402098 3.776997 4.561784 4.011694 3.775291 13 H 3.938248 3.788963 4.588297 4.851075 3.278639 14 C 2.942955 2.559753 3.006391 3.625723 2.510569 15 H 3.437044 2.622420 2.854593 4.183287 2.305142 16 H 2.809055 2.610167 2.819876 3.175209 2.972578 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081267 1.807590 0.000000 14 C 1.330305 2.124871 2.127238 0.000000 15 H 2.127238 3.099848 2.522733 1.081265 0.000000 16 H 2.124871 2.513814 3.099848 1.082098 1.807587 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): 4.1051822 3.2385352 2.1510644 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 140.6083443602 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000373 -0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 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(RPM6) = 0.832146014227E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-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 -0.008357553 -0.002648342 0.003345238 2 1 -0.000365016 -0.000331964 0.000101913 3 1 -0.001293193 -0.000238759 0.000505363 4 6 -0.001366258 -0.000238277 0.000287625 5 1 -0.000077820 0.000088656 -0.000074674 6 6 -0.001365860 0.000233317 0.000287144 7 6 -0.008361031 0.002616791 0.003341989 8 1 -0.001293467 0.000233924 0.000505085 9 1 -0.000077533 -0.000088874 -0.000074575 10 1 -0.000365802 0.000330518 0.000101642 11 6 0.010131947 0.000119704 -0.003698433 12 1 0.000609638 -0.000009823 -0.000191655 13 1 0.000721662 -0.000014546 -0.000274231 14 6 0.010129532 -0.000081717 -0.003696870 15 1 0.000721377 0.000017207 -0.000274062 16 1 0.000609379 0.000012185 -0.000191498 ------------------------------------------------------------------- Cartesian Forces: Max 0.010131947 RMS 0.002955001 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372521 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13486 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558858 -1.487513 0.595314 2 1 0 -0.030949 -1.083842 1.449770 3 1 0 -0.501183 -2.563573 0.528539 4 6 0 -1.245616 -0.734953 -0.272562 5 1 0 -1.809008 -1.196923 -1.087240 6 6 0 -1.248339 0.730540 -0.272623 7 6 0 -0.564345 1.485723 0.595156 8 1 0 -0.510675 2.561983 0.528286 9 1 0 -1.813485 1.190343 -1.087313 10 1 0 -0.034882 1.084095 1.449612 11 6 0 1.716791 -0.661978 -0.339151 12 1 0 1.379335 -1.254924 -1.178993 13 1 0 2.082712 -1.258030 0.485327 14 6 0 1.714365 0.667852 -0.339228 15 1 0 2.078097 1.265332 0.485183 16 1 0 1.374733 1.259465 -1.179133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082466 0.000000 3 H 1.079671 1.805378 0.000000 4 C 1.338354 2.136251 2.130679 0.000000 5 H 2.116201 3.100113 2.487746 1.092944 0.000000 6 C 2.479609 2.782204 3.471496 1.465496 2.166348 7 C 2.973241 2.759989 4.050336 2.479611 3.402386 8 H 4.050338 3.790952 5.125565 3.471496 4.292431 9 H 3.402387 3.845275 4.292435 2.166347 2.387270 10 H 2.759990 2.167941 3.790948 2.782211 3.845280 11 C 2.594863 2.536297 3.047680 2.964054 3.643770 12 H 2.637965 2.988071 2.857372 2.825306 3.190190 13 H 2.653800 2.329819 2.895310 3.453371 4.197879 14 C 3.269024 3.052060 4.012952 3.276248 4.055991 15 H 3.813636 3.301080 4.616826 3.952517 4.862592 16 H 3.799122 3.791855 4.588117 3.415524 4.022249 6 7 8 9 10 6 C 0.000000 7 C 1.338353 0.000000 8 H 2.130678 1.079671 0.000000 9 H 1.092945 2.116200 2.487743 0.000000 10 H 2.136252 1.082465 1.805374 3.100113 0.000000 11 C 3.276512 3.269424 4.013474 4.056314 3.052343 12 H 3.415881 3.799558 4.588651 4.022665 3.792174 13 H 3.952822 3.814073 4.617359 4.862929 3.301454 14 C 2.964116 2.595093 3.048133 3.643947 2.536350 15 H 3.453324 2.653896 2.895669 4.197949 2.329732 16 H 2.825248 2.638052 2.857725 3.190288 2.987987 11 12 13 14 15 11 C 0.000000 12 H 1.082034 0.000000 13 H 1.081176 1.806851 0.000000 14 C 1.329833 2.124740 2.127110 0.000000 15 H 2.127109 3.099911 2.523367 1.081174 0.000000 16 H 2.124739 2.514393 3.099911 1.082033 1.806850 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): 4.0855904 3.1843144 2.1249344 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 140.2730045100 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000335 -0.000001 0.000046 Rot= 1.000000 0.000000 0.000061 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(RPM6) = 0.816432109436E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-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 -0.007326601 -0.002153118 0.002885293 2 1 -0.000360300 -0.000286547 0.000114979 3 1 -0.001122548 -0.000183696 0.000426722 4 6 -0.001372616 -0.000174136 0.000300111 5 1 -0.000074127 0.000074512 -0.000062583 6 6 -0.001372157 0.000169146 0.000299631 7 6 -0.007329467 0.002125586 0.002882732 8 1 -0.001122691 0.000179514 0.000426487 9 1 -0.000073862 -0.000074735 -0.000062526 10 1 -0.000360995 0.000285134 0.000114755 11 6 0.009015191 0.000084464 -0.003235950 12 1 0.000563536 -0.000006582 -0.000176712 13 1 0.000679949 -0.000009990 -0.000250825 14 6 0.009013578 -0.000050787 -0.003234823 15 1 0.000679753 0.000012490 -0.000250701 16 1 0.000563358 0.000008747 -0.000176590 ------------------------------------------------------------------- Cartesian Forces: Max 0.009015191 RMS 0.002605429 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002440866 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39616 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.573756 -1.491694 0.601188 2 1 0 -0.039913 -1.090517 1.452828 3 1 0 -0.527956 -2.568600 0.538598 4 6 0 -1.248637 -0.735256 -0.271943 5 1 0 -1.810917 -1.195190 -1.088870 6 6 0 -1.251358 0.730831 -0.272005 7 6 0 -0.579248 1.489847 0.601025 8 1 0 -0.537455 2.566910 0.538339 9 1 0 -1.815387 1.188604 -1.088941 10 1 0 -0.043862 1.090734 1.452665 11 6 0 1.735312 -0.661750 -0.345727 12 1 0 1.393101 -1.255141 -1.183256 13 1 0 2.099470 -1.258243 0.479113 14 6 0 1.732884 0.667694 -0.345802 15 1 0 2.094852 1.265606 0.478972 16 1 0 1.388495 1.259734 -1.183394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082230 0.000000 3 H 1.079695 1.805196 0.000000 4 C 1.337916 2.135898 2.130142 0.000000 5 H 2.115367 3.099620 2.486140 1.093192 0.000000 6 C 2.482182 2.785671 3.473706 1.466090 2.165625 7 C 2.981546 2.770331 4.059251 2.482184 3.403260 8 H 4.059253 3.802712 5.135519 3.473706 4.292192 9 H 3.403260 3.848025 4.292196 2.165624 2.383798 10 H 2.770331 2.181255 3.802708 2.785677 3.848030 11 C 2.630067 2.563214 3.088768 2.985766 3.662317 12 H 2.666220 3.004925 2.894895 2.842455 3.205969 13 H 2.686176 2.356526 2.936656 3.470940 4.213511 14 C 3.298535 3.077204 4.045634 3.295935 4.071979 15 H 3.839155 3.325197 4.645838 3.968153 4.875313 16 H 3.821717 3.809685 4.614562 3.430043 4.033835 6 7 8 9 10 6 C 0.000000 7 C 1.337916 0.000000 8 H 2.130141 1.079695 0.000000 9 H 1.093192 2.115366 2.486138 0.000000 10 H 2.135899 1.082229 1.805193 3.099620 0.000000 11 C 3.296198 3.298924 4.046145 4.072302 3.077479 12 H 3.430398 3.822144 4.615085 4.034251 3.809997 13 H 3.968456 3.839583 4.646361 4.875650 3.325563 14 C 2.985822 2.630280 3.089201 3.662490 2.563254 15 H 3.470889 2.686260 2.936997 4.213579 2.356428 16 H 2.842392 2.666293 2.895230 3.206064 3.004832 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081099 1.806222 0.000000 14 C 1.329447 2.124635 2.126994 0.000000 15 H 2.126993 3.099939 2.523853 1.081098 0.000000 16 H 2.124635 2.514879 3.099939 1.081977 1.806221 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): 4.0675599 3.1303896 2.0990121 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 139.9397865270 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000290 -0.000001 0.000035 Rot= 1.000000 0.000000 0.000063 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(RPM6) = 0.802598504026E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-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 -0.006378457 -0.001712298 0.002470855 2 1 -0.000349840 -0.000239454 0.000122275 3 1 -0.000956577 -0.000137360 0.000354795 4 6 -0.001375096 -0.000127755 0.000304518 5 1 -0.000069332 0.000061216 -0.000053102 6 6 -0.001374613 0.000122750 0.000304057 7 6 -0.006380676 0.001688418 0.002468845 8 1 -0.000956620 0.000133808 0.000354599 9 1 -0.000069094 -0.000061435 -0.000053077 10 1 -0.000350426 0.000238095 0.000122094 11 6 0.007985020 0.000059346 -0.002812306 12 1 0.000513779 -0.000004195 -0.000159455 13 1 0.000632192 -0.000006502 -0.000226657 14 6 0.007984005 -0.000029611 -0.002811509 15 1 0.000632068 0.000008820 -0.000226568 16 1 0.000513667 0.000006157 -0.000159363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985020 RMS 0.002285424 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65745 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588519 -1.495446 0.606930 2 1 0 -0.049814 -1.096793 1.456419 3 1 0 -0.553802 -2.573009 0.548100 4 6 0 -1.252088 -0.735498 -0.271236 5 1 0 -1.812955 -1.193585 -1.090478 6 6 0 -1.254808 0.731061 -0.271300 7 6 0 -0.594016 1.493544 0.606762 8 1 0 -0.563304 2.571223 0.547835 9 1 0 -1.817419 1.186993 -1.090549 10 1 0 -0.053778 1.096972 1.456251 11 6 0 1.754020 -0.661557 -0.352235 12 1 0 1.407353 -1.255319 -1.187604 13 1 0 2.117167 -1.258388 0.472722 14 6 0 1.751590 0.667570 -0.352309 15 1 0 2.112546 1.265817 0.472584 16 1 0 1.402744 1.259967 -1.187740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082016 0.000000 3 H 1.079726 1.805065 0.000000 4 C 1.337543 2.135601 2.129638 0.000000 5 H 2.114606 3.099149 2.484595 1.093423 0.000000 6 C 2.484464 2.788920 3.475586 1.466562 2.164912 7 C 2.988995 2.779913 4.067174 2.484465 3.403983 8 H 4.067176 3.813599 5.144240 3.475587 4.291792 9 H 3.403984 3.850604 4.291795 2.164912 2.380582 10 H 2.779914 2.193769 3.813597 2.788925 3.850608 11 C 2.665119 2.591231 3.128945 3.008108 3.681219 12 H 2.694720 3.023131 2.931741 2.860519 3.222364 13 H 2.719365 2.385284 2.977917 3.489810 4.230090 14 C 3.327895 3.103148 4.077611 3.316211 4.088370 15 H 3.865019 3.350471 4.674580 3.984883 4.888904 16 H 3.844251 3.828291 4.640357 3.445285 4.045997 6 7 8 9 10 6 C 0.000000 7 C 1.337542 0.000000 8 H 2.129637 1.079726 0.000000 9 H 1.093423 2.114605 2.484592 0.000000 10 H 2.135602 1.082015 1.805063 3.099149 0.000000 11 C 3.316472 3.328274 4.078110 4.088694 3.103414 12 H 3.445638 3.844668 4.640868 4.046413 3.828596 13 H 3.985185 3.865438 4.675093 4.889240 3.350829 14 C 3.008160 2.665318 3.129359 3.681389 2.591260 15 H 3.489757 2.719438 2.978242 4.230156 2.385177 16 H 2.860452 2.694781 2.932057 3.222455 3.023030 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.081035 1.805694 0.000000 14 C 1.329129 2.124551 2.126884 0.000000 15 H 2.126884 3.099943 2.524209 1.081035 0.000000 16 H 2.124551 2.515290 3.099943 1.081930 1.805693 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): 4.0511595 3.0767523 2.0733028 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 139.6091864251 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 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(RPM6) = 0.790492432892E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 -0.005513668 -0.001325198 0.002100952 2 1 -0.000334456 -0.000193043 0.000124615 3 1 -0.000800952 -0.000099638 0.000291037 4 6 -0.001370635 -0.000094044 0.000300583 5 1 -0.000064505 0.000048893 -0.000045199 6 6 -0.001370146 0.000089047 0.000300154 7 6 -0.005515247 0.001304619 0.002099382 8 1 -0.000800922 0.000096672 0.000290878 9 1 -0.000064296 -0.000049103 -0.000045198 10 1 -0.000334927 0.000191755 0.000124471 11 6 0.007041104 0.000041436 -0.002427319 12 1 0.000462981 -0.000002457 -0.000141150 13 1 0.000581146 -0.000003918 -0.000202706 14 6 0.007040526 -0.000015284 -0.002426770 15 1 0.000581077 0.000006045 -0.000202644 16 1 0.000462920 0.000004217 -0.000141083 ------------------------------------------------------------------- Cartesian Forces: Max 0.007041104 RMS 0.001994912 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520804 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91874 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603124 -1.498733 0.612533 2 1 0 -0.060631 -1.102506 1.460503 3 1 0 -0.578466 -2.576782 0.557017 4 6 0 -1.256027 -0.735692 -0.270447 5 1 0 -1.815145 -1.192138 -1.092076 6 6 0 -1.258745 0.731241 -0.270511 7 6 0 -0.608624 1.496777 0.612361 8 1 0 -0.587970 2.574905 0.556747 9 1 0 -1.819602 1.185539 -1.092147 10 1 0 -0.064610 1.102643 1.460331 11 6 0 1.772936 -0.661390 -0.358666 12 1 0 1.422021 -1.255466 -1.191985 13 1 0 2.135758 -1.258476 0.466184 14 6 0 1.770505 0.667473 -0.358739 15 1 0 2.131135 1.265973 0.466047 16 1 0 1.417411 1.260169 -1.192119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081826 0.000000 3 H 1.079759 1.804974 0.000000 4 C 1.337223 2.135348 2.129177 0.000000 5 H 2.113927 3.098712 2.483167 1.093632 0.000000 6 C 2.486441 2.791866 3.477154 1.466936 2.164241 7 C 2.995514 2.788532 4.074046 2.486443 3.404565 8 H 4.074048 3.823377 5.151696 3.477155 4.291293 9 H 3.404565 3.852940 4.291296 2.164241 2.377681 10 H 2.788532 2.205152 3.823374 2.791871 3.852944 11 C 2.700005 2.620292 3.168011 3.031158 3.700528 12 H 2.723357 3.042589 2.967631 2.879468 3.239327 13 H 2.753291 2.416014 3.018807 3.510004 4.247612 14 C 3.357071 3.129780 4.108706 3.337149 4.105219 15 H 3.891173 3.376755 4.702870 4.002743 4.903385 16 H 3.866635 3.847498 4.665318 3.461244 4.058724 6 7 8 9 10 6 C 0.000000 7 C 1.337223 0.000000 8 H 2.129176 1.079759 0.000000 9 H 1.093633 2.113926 2.483165 0.000000 10 H 2.135348 1.081826 1.804973 3.098712 0.000000 11 C 3.337407 3.357440 4.109193 4.105541 3.130038 12 H 3.461593 3.867043 4.665819 4.059137 3.847795 13 H 4.003042 3.891583 4.703372 4.903720 3.377104 14 C 3.031205 2.700191 3.168409 3.700695 2.620312 15 H 3.509950 2.753355 3.019117 4.247677 2.415901 16 H 2.879399 2.723407 2.967931 3.239416 3.042481 11 12 13 14 15 11 C 0.000000 12 H 1.081890 0.000000 13 H 1.080985 1.805257 0.000000 14 C 1.328865 2.124484 2.126778 0.000000 15 H 2.126778 3.099929 2.524453 1.080984 0.000000 16 H 2.124484 2.515639 3.099929 1.081890 1.805256 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): 4.0364609 3.0234133 2.0478182 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 139.2817303348 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 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(RPM6) = 0.779955475777E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-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 -0.004731987 -0.000991411 0.001773805 2 1 -0.000314707 -0.000149324 0.000122518 3 1 -0.000659805 -0.000069851 0.000236227 4 6 -0.001356144 -0.000069351 0.000288859 5 1 -0.000060418 0.000037719 -0.000038110 6 6 -0.001355663 0.000064401 0.000288462 7 6 -0.004732969 0.000973793 0.001772586 8 1 -0.000659725 0.000067417 0.000236096 9 1 -0.000060240 -0.000037921 -0.000038120 10 1 -0.000315061 0.000148117 0.000122405 11 6 0.006181598 0.000028687 -0.002080200 12 1 0.000412986 -0.000001197 -0.000122730 13 1 0.000528938 -0.000002062 -0.000179661 14 6 0.006181325 -0.000005773 -0.002079833 15 1 0.000528908 0.000003995 -0.000179620 16 1 0.000412963 0.000002761 -0.000122683 ------------------------------------------------------------------- Cartesian Forces: Max 0.006181598 RMS 0.001733325 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508366 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18003 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617539 -1.501521 0.617987 2 1 0 -0.072308 -1.107505 1.465020 3 1 0 -0.601754 -2.579915 0.565354 4 6 0 -1.260503 -0.735848 -0.269581 5 1 0 -1.817538 -1.190879 -1.093652 6 6 0 -1.263220 0.731381 -0.269646 7 6 0 -0.623042 1.499511 0.617812 8 1 0 -0.611258 2.577952 0.565080 9 1 0 -1.821989 1.184271 -1.093723 10 1 0 -0.076298 1.107597 1.464844 11 6 0 1.792071 -0.661245 -0.365006 12 1 0 1.437043 -1.255587 -1.196346 13 1 0 2.155200 -1.258515 0.459524 14 6 0 1.789639 0.667399 -0.365078 15 1 0 2.150578 1.266083 0.459388 16 1 0 1.432432 1.260348 -1.196479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081661 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336950 2.135129 2.128767 0.000000 5 H 2.113340 3.098319 2.481905 1.093817 0.000000 6 C 2.488101 2.794430 3.478425 1.467231 2.163640 7 C 3.001038 2.795998 4.079819 2.488102 3.405016 8 H 4.079821 3.831833 5.157876 3.478426 4.290756 9 H 3.405016 3.854969 4.290759 2.163639 2.375155 10 H 2.795998 2.215105 3.831831 2.794434 3.854973 11 C 2.734695 2.650292 3.205817 3.054976 3.720311 12 H 2.752016 3.063158 3.002353 2.899271 3.256844 13 H 2.787875 2.448595 3.059101 3.531544 4.266097 14 C 3.386021 3.156958 4.138782 3.358808 4.122590 15 H 3.917557 3.403885 4.730567 4.021765 4.918794 16 H 3.888777 3.867110 4.689306 3.477906 4.072025 6 7 8 9 10 6 C 0.000000 7 C 1.336950 0.000000 8 H 2.128767 1.079793 0.000000 9 H 1.093817 2.113339 2.481903 0.000000 10 H 2.135130 1.081661 1.804910 3.098319 0.000000 11 C 3.359062 3.386380 4.139257 4.122910 3.157207 12 H 3.478251 3.889175 4.689795 4.072435 3.867399 13 H 4.022060 3.917958 4.731058 4.919127 3.404223 14 C 3.055020 2.734870 3.206199 3.720475 2.650304 15 H 3.531488 2.787930 3.059396 4.266161 2.448476 16 H 2.899200 2.752058 3.002638 3.256931 3.063044 11 12 13 14 15 11 C 0.000000 12 H 1.081856 0.000000 13 H 1.080946 1.804900 0.000000 14 C 1.328646 2.124431 2.126675 0.000000 15 H 2.126675 3.099904 2.524602 1.080945 0.000000 16 H 2.124431 2.515939 3.099905 1.081856 1.804900 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): 4.0235298 2.9704080 2.0225760 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 138.9579866666 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 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(RPM6) = 0.770828398870E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 -0.004032479 -0.000710572 0.001486987 2 1 -0.000291172 -0.000109963 0.000116478 3 1 -0.000535748 -0.000046982 0.000190438 4 6 -0.001329123 -0.000051071 0.000270687 5 1 -0.000057539 0.000027893 -0.000031339 6 6 -0.001328667 0.000046216 0.000270337 7 6 -0.004032924 0.000695585 0.001486040 8 1 -0.000535637 0.000045011 0.000190331 9 1 -0.000057389 -0.000028089 -0.000031360 10 1 -0.000291419 0.000108853 0.000116392 11 6 0.005403793 0.000019620 -0.001769760 12 1 0.000365047 -0.000000278 -0.000104862 13 1 0.000477240 -0.000000768 -0.000158020 14 6 0.005403726 0.000000379 -0.001769524 15 1 0.000477238 0.000002510 -0.000157994 16 1 0.000365050 0.000001657 -0.000104831 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403793 RMS 0.001499701 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463909 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44132 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631730 -1.503787 0.623281 2 1 0 -0.084735 -1.111669 1.469878 3 1 0 -0.623545 -2.582416 0.573146 4 6 0 -1.265557 -0.735973 -0.268648 5 1 0 -1.820213 -1.189832 -1.095174 6 6 0 -1.268272 0.731487 -0.268715 7 6 0 -0.637234 1.501724 0.623102 8 1 0 -0.633046 2.580371 0.572867 9 1 0 -1.824657 1.183215 -1.095246 10 1 0 -0.088734 1.111714 1.469699 11 6 0 1.811427 -0.661118 -0.371237 12 1 0 1.452351 -1.255688 -1.200635 13 1 0 2.175455 -1.258514 0.452768 14 6 0 1.808995 0.667343 -0.371307 15 1 0 2.170833 1.266156 0.452634 16 1 0 1.447740 1.260507 -1.200767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081521 0.000000 3 H 1.079824 1.804866 0.000000 4 C 1.336717 2.134939 2.128414 0.000000 5 H 2.112852 3.097981 2.480845 1.093973 0.000000 6 C 2.489436 2.796550 3.479419 1.467462 2.163132 7 C 3.005516 2.802162 4.084468 2.489437 3.405347 8 H 4.084470 3.838807 5.162796 3.479419 4.290240 9 H 3.405347 3.856642 4.290242 2.163132 2.373051 10 H 2.802162 2.223387 3.838805 2.796553 3.856645 11 C 2.769146 2.681068 3.242273 3.079603 3.740646 12 H 2.780578 3.084641 3.035762 2.919884 3.274925 13 H 2.823034 2.482848 3.098647 3.554442 4.285581 14 C 3.414696 3.184504 4.167755 3.381228 4.140560 15 H 3.944117 3.431679 4.757581 4.041973 4.935183 16 H 3.910584 3.886906 4.712223 3.495247 4.085930 6 7 8 9 10 6 C 0.000000 7 C 1.336717 0.000000 8 H 2.128414 1.079824 0.000000 9 H 1.093973 2.112852 2.480844 0.000000 10 H 2.134939 1.081521 1.804865 3.097981 0.000000 11 C 3.381479 3.415045 4.168217 4.140877 3.184743 12 H 3.495587 3.910972 4.712700 4.086335 3.887187 13 H 4.042264 3.944509 4.758061 4.935513 3.432008 14 C 3.079645 2.769310 3.242639 3.740808 2.681072 15 H 3.554386 2.823082 3.098929 4.285645 2.482724 16 H 2.919812 2.780611 3.036032 3.275010 3.084522 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804614 0.000000 14 C 1.328463 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524673 1.080917 0.000000 16 H 2.124389 2.516199 3.099873 1.081828 1.804614 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): 4.0124107 2.9177980 1.9975963 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 138.6385353392 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 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(RPM6) = 0.762955444135E-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-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 -0.003413273 -0.000481848 0.001237441 2 1 -0.000264630 -0.000076225 0.000107140 3 1 -0.000429924 -0.000029881 0.000153093 4 6 -0.001288228 -0.000037415 0.000248156 5 1 -0.000056000 0.000019577 -0.000024691 6 6 -0.001287798 0.000032705 0.000247849 7 6 -0.003413278 0.000469177 0.001236708 8 1 -0.000429796 0.000028304 0.000153007 9 1 -0.000055879 -0.000019770 -0.000024715 10 1 -0.000264780 0.000075220 0.000107073 11 6 0.004704404 0.000013159 -0.001494511 12 1 0.000319960 0.000000407 -0.000087975 13 1 0.000427379 0.000000119 -0.000138133 14 6 0.004704468 0.000004232 -0.001494366 15 1 0.000427395 0.000001439 -0.000138120 16 1 0.000319982 0.000000799 -0.000087956 ------------------------------------------------------------------- Cartesian Forces: Max 0.004704468 RMS 0.001292706 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400839 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70260 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645661 -1.505523 0.628394 2 1 0 -0.097756 -1.114925 1.474957 3 1 0 -0.643800 -2.584309 0.580442 4 6 0 -1.271215 -0.736073 -0.267659 5 1 0 -1.823274 -1.189011 -1.096591 6 6 0 -1.273928 0.731567 -0.267726 7 6 0 -0.651165 1.503409 0.628213 8 1 0 -0.653297 2.582189 0.580159 9 1 0 -1.827713 1.182384 -1.096664 10 1 0 -0.101761 1.114920 1.474775 11 6 0 1.830996 -0.661005 -0.377335 12 1 0 1.467870 -1.255772 -1.204796 13 1 0 2.196490 -1.258480 0.445938 14 6 0 1.828566 0.667303 -0.377405 15 1 0 2.191869 1.266199 0.445804 16 1 0 1.463261 1.260650 -1.204928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.079852 1.804830 0.000000 4 C 1.336518 2.134770 2.128121 0.000000 5 H 2.112469 3.097702 2.480010 1.094098 0.000000 6 C 2.490446 2.798188 3.480155 1.467643 2.162734 7 C 3.008938 2.806940 4.088004 2.490447 3.405571 8 H 4.088005 3.844209 5.166507 3.480156 4.289789 9 H 3.405571 3.857928 4.289791 2.162734 2.371400 10 H 2.806940 2.229849 3.844208 2.798191 3.857931 11 C 2.803308 2.712401 3.277355 3.105057 3.761624 12 H 2.808911 3.106784 3.067774 2.941242 3.293599 13 H 2.858696 2.518542 3.137381 3.578701 4.306126 14 C 3.443052 3.212211 4.195598 3.404431 4.159214 15 H 3.970814 3.459955 4.783885 4.063382 4.952617 16 H 3.931963 3.906649 4.734021 3.513222 4.100474 6 7 8 9 10 6 C 0.000000 7 C 1.336518 0.000000 8 H 2.128120 1.079852 0.000000 9 H 1.094098 2.112468 2.480009 0.000000 10 H 2.134771 1.081405 1.804829 3.097702 0.000000 11 C 3.404677 3.443390 4.196048 4.159527 3.212441 12 H 3.513556 3.932342 4.734487 4.100874 3.906921 13 H 4.063668 3.971195 4.784354 4.952943 3.460274 14 C 3.105097 2.803463 3.277707 3.761783 2.712397 15 H 3.578646 2.858738 3.137651 4.306190 2.518414 16 H 2.941169 2.808937 3.068032 3.293684 3.106660 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804388 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516426 3.099838 1.081805 1.804388 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): 4.0031105 2.8656686 1.9728956 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 138.3239008549 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 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(RPM6) = 0.756188073923E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 -0.002871323 -0.000303351 0.001021638 2 1 -0.000236083 -0.000048878 0.000095358 3 1 -0.000342112 -0.000017458 0.000123085 4 6 -0.001233551 -0.000027135 0.000223752 5 1 -0.000055648 0.000012863 -0.000018199 6 6 -0.001233156 0.000022623 0.000223492 7 6 -0.002870989 0.000292702 0.001021070 8 1 -0.000341978 0.000016204 0.000123015 9 1 -0.000055552 -0.000013056 -0.000018223 10 1 -0.000236156 0.000047984 0.000095307 11 6 0.004079643 0.000008506 -0.001252647 12 1 0.000278163 0.000000946 -0.000072304 13 1 0.000380365 0.000000729 -0.000120244 14 6 0.004079789 0.000006563 -0.001252569 15 1 0.000380391 0.000000657 -0.000120236 16 1 0.000278195 0.000000102 -0.000072294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079789 RMS 0.001110658 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96388 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659301 -1.506749 0.633304 2 1 0 -0.111174 -1.117259 1.480116 3 1 0 -0.662559 -2.585639 0.587297 4 6 0 -1.277490 -0.736154 -0.266616 5 1 0 -1.826844 -1.188419 -1.097835 6 6 0 -1.280201 0.731625 -0.266685 7 6 0 -0.664802 1.504584 0.633120 8 1 0 -0.672050 2.583451 0.587010 9 1 0 -1.831277 1.181779 -1.097910 10 1 0 -0.115182 1.117203 1.479931 11 6 0 1.850765 -0.660903 -0.383277 12 1 0 1.483515 -1.255842 -1.208768 13 1 0 2.218283 -1.258423 0.439047 14 6 0 1.848336 0.667274 -0.383347 15 1 0 2.213665 1.266221 0.438914 16 1 0 1.478907 1.260778 -1.208899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804797 0.000000 4 C 1.336350 2.134620 2.127887 0.000000 5 H 2.112187 3.097485 2.479406 1.094193 0.000000 6 C 2.491148 2.799340 3.480662 1.467782 2.162452 7 C 3.011339 2.810332 4.090481 2.491149 3.405703 8 H 4.090482 3.848047 5.169099 3.480663 4.289435 9 H 3.405703 3.858827 4.289436 2.162452 2.370202 10 H 2.810333 2.234466 3.848046 2.799343 3.858828 11 C 2.837133 2.744030 3.311106 3.131334 3.783342 12 H 2.836872 3.129271 3.098361 2.963253 3.312903 13 H 2.894804 2.555411 3.175332 3.604324 4.327812 14 C 3.471052 3.239866 4.222344 3.428414 4.178640 15 H 3.997635 3.488546 4.809523 4.086005 4.971173 16 H 3.952829 3.926095 4.754695 3.531764 4.115688 6 7 8 9 10 6 C 0.000000 7 C 1.336349 0.000000 8 H 2.127886 1.079875 0.000000 9 H 1.094193 2.112186 2.479405 0.000000 10 H 2.134621 1.081312 1.804796 3.097485 0.000000 11 C 3.428655 3.471380 4.222782 4.178949 3.240086 12 H 3.532091 3.953197 4.755149 4.116082 3.926357 13 H 4.086286 3.998006 4.809980 4.971495 3.488854 14 C 3.131372 2.837279 3.311445 3.783499 2.744020 15 H 3.604269 2.894841 3.175590 4.327876 2.555279 16 H 2.963181 2.836893 3.098607 3.312986 3.129144 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804214 0.000000 14 C 1.328180 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524648 1.080887 0.000000 16 H 2.124333 2.516625 3.099803 1.081786 1.804214 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): 3.9955839 2.8141210 1.9484810 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 138.0144681006 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 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(RPM6) = 0.750387960892E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 -0.002402202 -0.000171631 0.000835793 2 1 -0.000206685 -0.000028126 0.000082143 3 1 -0.000270971 -0.000008778 0.000099006 4 6 -0.001166659 -0.000019361 0.000199919 5 1 -0.000056117 0.000007742 -0.000012050 6 6 -0.001166299 0.000015093 0.000199702 7 6 -0.002401637 0.000162725 0.000835351 8 1 -0.000270838 0.000007787 0.000098950 9 1 -0.000056044 -0.000007938 -0.000012072 10 1 -0.000206699 0.000027345 0.000082103 11 6 0.003525210 0.000005068 -0.001042030 12 1 0.000239825 0.000001409 -0.000057917 13 1 0.000336913 0.000001177 -0.000104499 14 6 0.003525392 0.000007946 -0.001041992 15 1 0.000336946 0.000000049 -0.000104497 16 1 0.000239864 -0.000000505 -0.000057913 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525392 RMS 0.000951578 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22517 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672622 -1.507513 0.637979 2 1 0 -0.124767 -1.118731 1.485199 3 1 0 -0.679927 -2.586475 0.593745 4 6 0 -1.284380 -0.736221 -0.265519 5 1 0 -1.831054 -1.188039 -1.098832 6 6 0 -1.287089 0.731666 -0.265589 7 6 0 -0.678119 1.505298 0.637793 8 1 0 -0.689410 2.584222 0.593455 9 1 0 -1.835483 1.181385 -1.098908 10 1 0 -0.128774 1.118624 1.485012 11 6 0 1.870716 -0.660811 -0.389037 12 1 0 1.499177 -1.255899 -1.212481 13 1 0 2.240839 -1.258347 0.432101 14 6 0 1.868288 0.667256 -0.389107 15 1 0 2.236223 1.266227 0.431967 16 1 0 1.494571 1.260894 -1.212612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336207 2.134486 2.127708 0.000000 5 H 2.111999 3.097327 2.479018 1.094259 0.000000 6 C 2.491571 2.800039 3.480971 1.467889 2.162282 7 C 3.012816 2.812441 4.092011 2.491572 3.405758 8 H 4.092011 3.850440 5.170706 3.480972 4.289189 9 H 3.405758 3.859364 4.289190 2.162281 2.369428 10 H 2.812441 2.237358 3.850439 2.800041 3.859365 11 C 2.870581 2.775681 3.343624 3.158414 3.805900 12 H 2.864301 3.151743 3.127519 2.985798 3.332860 13 H 2.931334 2.593183 3.212619 3.631316 4.350748 14 C 3.498678 3.267267 4.248077 3.453163 4.198923 15 H 4.024606 3.517327 4.834606 4.109858 4.990943 16 H 3.973096 3.945004 4.774266 3.550778 4.131586 6 7 8 9 10 6 C 0.000000 7 C 1.336207 0.000000 8 H 2.127707 1.079894 0.000000 9 H 1.094259 2.111999 2.479017 0.000000 10 H 2.134486 1.081239 1.804762 3.097327 0.000000 11 C 3.453399 3.498995 4.248503 4.199228 3.267478 12 H 3.551098 3.973454 4.774709 4.131974 3.945257 13 H 4.110133 4.024967 4.835052 4.991260 3.517624 14 C 3.158450 2.870719 3.343950 3.806056 2.775664 15 H 3.631262 2.931366 3.212867 4.350812 2.593049 16 H 2.985727 2.864317 3.127754 3.332943 3.151613 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124315 2.126293 0.000000 15 H 2.126293 3.099769 2.524578 1.080882 0.000000 16 H 2.124315 2.516798 3.099769 1.081772 1.804083 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): 3.9897255 2.7632632 1.9243447 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 137.7104131882 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000125 0.000000 -0.000010 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(RPM6) = 0.745428970462E-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 -0.002000154 -0.000081413 0.000676194 2 1 -0.000177595 -0.000013610 0.000068512 3 1 -0.000214407 -0.000003080 0.000079442 4 6 -0.001090291 -0.000013477 0.000178541 5 1 -0.000056960 0.000004099 -0.000006472 6 6 -0.001089971 0.000009488 0.000178364 7 6 -0.001999461 0.000073998 0.000675847 8 1 -0.000214281 0.000002295 0.000079398 9 1 -0.000056904 -0.000004299 -0.000006491 10 1 -0.000177570 0.000012940 0.000068481 11 6 0.003036256 0.000002405 -0.000860186 12 1 0.000204946 0.000001862 -0.000044748 13 1 0.000297459 0.000001567 -0.000090978 14 6 0.003036451 0.000008800 -0.000860175 15 1 0.000297494 -0.000000486 -0.000090979 16 1 0.000204987 -0.000001089 -0.000044749 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036451 RMS 0.000813296 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48645 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685604 -1.507888 0.642383 2 1 0 -0.138302 -1.119466 1.490055 3 1 0 -0.696051 -2.586905 0.599789 4 6 0 -1.291875 -0.736276 -0.264356 5 1 0 -1.836034 -1.187842 -1.099504 6 6 0 -1.294582 0.731694 -0.264427 7 6 0 -0.691096 1.505626 0.642193 8 1 0 -0.705526 2.584592 0.599495 9 1 0 -1.840459 1.181169 -1.099581 10 1 0 -0.142307 1.119308 1.489866 11 6 0 1.890830 -0.660727 -0.394589 12 1 0 1.514726 -1.255945 -1.215851 13 1 0 2.264190 -1.258258 0.425087 14 6 0 1.888404 0.667246 -0.394659 15 1 0 2.259578 1.266224 0.424954 16 1 0 1.510123 1.260999 -1.215982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804725 0.000000 4 C 1.336086 2.134367 2.127576 0.000000 5 H 2.111892 3.097221 2.478817 1.094300 0.000000 6 C 2.491764 2.800354 3.481121 1.467972 2.162207 7 C 3.013519 2.813460 4.092753 2.491764 3.405754 8 H 4.092754 3.851608 5.171505 3.481121 4.289044 9 H 3.405754 3.859595 4.289045 2.162207 2.369015 10 H 2.813461 2.238778 3.851608 2.800355 3.859596 11 C 2.903619 2.807081 3.375041 3.186265 3.829396 12 H 2.891013 3.173808 3.155240 3.008722 3.353471 13 H 2.968302 2.631614 3.249439 3.659700 4.375063 14 C 3.525929 3.294241 4.272918 3.478653 4.220141 15 H 4.051798 3.546236 4.859312 4.134969 5.012030 16 H 3.992677 3.963150 4.792765 3.570139 4.148151 6 7 8 9 10 6 C 0.000000 7 C 1.336086 0.000000 8 H 2.127576 1.079907 0.000000 9 H 1.094300 2.111891 2.478816 0.000000 10 H 2.134367 1.081184 1.804725 3.097221 0.000000 11 C 3.478883 3.526237 4.273332 4.220440 3.294441 12 H 3.570452 3.993025 4.793196 4.148531 3.963393 13 H 4.135238 4.052148 4.859746 5.012341 3.546520 14 C 3.186300 2.903749 3.375356 3.829549 2.807059 15 H 3.659647 2.968330 3.249677 4.375128 2.631477 16 H 3.008653 2.891025 3.155464 3.353554 3.173675 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 1.327975 2.124301 2.126209 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516949 3.099739 1.081763 1.803990 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): 3.9853743 2.7132010 1.9004633 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 137.4116845241 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000175 0.000000 -0.000010 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(RPM6) = 0.741198001897E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-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 -0.001658413 -0.000025712 0.000539527 2 1 -0.000149813 -0.000004487 0.000055324 3 1 -0.000169979 0.000000279 0.000063217 4 6 -0.001007876 -0.000008988 0.000160566 5 1 -0.000057760 0.000001724 -0.000001643 6 6 -0.001007598 0.000005302 0.000160427 7 6 -0.001657676 0.000019561 0.000539251 8 1 -0.000169864 -0.000000901 0.000063181 9 1 -0.000057719 -0.000001928 -0.000001657 10 1 -0.000149764 0.000003921 0.000055298 11 6 0.002607541 0.000000173 -0.000704399 12 1 0.000173407 0.000002380 -0.000032625 13 1 0.000262151 0.000001995 -0.000079717 14 6 0.002607727 0.000009449 -0.000704402 15 1 0.000262187 -0.000001043 -0.000079721 16 1 0.000173449 -0.000001725 -0.000032628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607727 RMS 0.000693597 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002260880 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74773 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698231 -1.507973 0.646469 2 1 0 -0.151557 -1.119643 1.494537 3 1 0 -0.711097 -2.587032 0.605396 4 6 0 -1.299961 -0.736322 -0.263106 5 1 0 -1.841909 -1.187784 -1.099776 6 6 0 -1.302665 0.731711 -0.263178 7 6 0 -0.703717 1.505663 0.646278 8 1 0 -0.720561 2.584664 0.605099 9 1 0 -1.846331 1.181091 -1.099854 10 1 0 -0.155557 1.119434 1.494345 11 6 0 1.911090 -0.660649 -0.399905 12 1 0 1.529997 -1.255981 -1.218775 13 1 0 2.288414 -1.258161 0.417976 14 6 0 1.908665 0.667243 -0.399975 15 1 0 2.283805 1.266215 0.417843 16 1 0 1.525398 1.261092 -1.218907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335984 2.134262 2.127483 0.000000 5 H 2.111846 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800379 3.481153 1.468035 2.162207 7 C 3.013641 2.813655 4.092906 2.491783 3.405707 8 H 4.092906 3.851850 5.171704 3.481153 4.288983 9 H 3.405707 3.859598 4.288984 2.162207 2.368879 10 H 2.813655 2.239080 3.851849 2.800380 3.859599 11 C 2.936223 2.837974 3.405502 3.214854 3.853919 12 H 2.916785 3.195039 3.181478 3.031833 3.374695 13 H 3.005771 2.670511 3.286044 3.689529 4.400920 14 C 3.552817 3.320640 4.297002 3.504854 4.242363 15 H 4.079329 3.575273 4.883864 4.161397 5.034560 16 H 4.011468 3.980308 4.810203 3.589689 4.165326 6 7 8 9 10 6 C 0.000000 7 C 1.335984 0.000000 8 H 2.127483 1.079917 0.000000 9 H 1.094322 2.111846 2.478758 0.000000 10 H 2.134262 1.081143 1.804684 3.097158 0.000000 11 C 3.505079 3.553114 4.297403 4.242658 3.320829 12 H 3.589994 4.011805 4.810622 4.165700 3.980542 13 H 4.161660 4.079669 4.884286 5.034866 3.575545 14 C 3.214888 2.936346 3.405805 3.854071 2.837946 15 H 3.689478 3.005795 3.286272 4.400985 2.670372 16 H 3.031765 2.916793 3.181693 3.374778 3.194904 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803928 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126131 3.099713 2.524381 1.080890 0.000000 16 H 2.124291 2.517078 3.099713 1.081758 1.803928 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): 3.9823336 2.6640319 1.8768032 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 137.1180624488 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 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(RPM6) = 0.737594773476E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-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 -0.001369685 0.000003605 0.000423015 2 1 -0.000124088 0.000000418 0.000043178 3 1 -0.000135260 0.000001889 0.000049525 4 6 -0.000922985 -0.000005549 0.000145983 5 1 -0.000058214 0.000000347 0.000002352 6 6 -0.000922745 0.000002175 0.000145877 7 6 -0.001368973 -0.000008689 0.000422793 8 1 -0.000135158 -0.000002384 0.000049497 9 1 -0.000058186 -0.000000553 0.000002342 10 1 -0.000124028 -0.000000888 0.000043155 11 6 0.002233539 -0.000001918 -0.000571812 12 1 0.000145071 0.000003052 -0.000021278 13 1 0.000230927 0.000002573 -0.000070758 14 6 0.002233711 0.000010160 -0.000571825 15 1 0.000230962 -0.000001736 -0.000070762 16 1 0.000145112 -0.000002502 -0.000021282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233711 RMS 0.000590350 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002392203 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00902 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710486 -1.507868 0.650190 2 1 0 -0.164318 -1.119457 1.498509 3 1 0 -0.725218 -2.586963 0.610505 4 6 0 -1.308622 -0.736362 -0.261747 5 1 0 -1.848797 -1.187819 -1.099577 6 6 0 -1.311323 0.731719 -0.261820 7 6 0 -0.715965 1.505513 0.649997 8 1 0 -0.734672 2.584542 0.610205 9 1 0 -1.853216 1.181101 -1.099657 10 1 0 -0.168311 1.119200 1.498315 11 6 0 1.931476 -0.660577 -0.404955 12 1 0 1.544782 -1.256007 -1.221125 13 1 0 2.313633 -1.258060 0.410715 14 6 0 1.929053 0.667245 -0.405025 15 1 0 2.309027 1.266206 0.410581 16 1 0 1.540186 1.261174 -1.221257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134173 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491691 2.800220 3.481110 1.468084 2.162254 7 C 3.013387 2.813317 4.092677 2.491691 3.405636 8 H 4.092678 3.851493 5.171514 3.481110 4.288979 9 H 3.405636 3.859457 4.288979 2.162254 2.368924 10 H 2.813317 2.238660 3.851492 2.800221 3.859457 11 C 2.968365 2.868117 3.435133 3.244146 3.879555 12 H 2.941342 3.214978 3.206121 3.054890 3.396440 13 H 3.043854 2.709751 3.322727 3.720901 4.428514 14 C 3.579352 3.346333 4.320454 3.531738 4.265655 15 H 4.107354 3.604498 4.908515 4.189235 5.058687 16 H 4.029322 3.996231 4.826548 3.609227 4.183011 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 2.127418 1.079925 0.000000 9 H 1.094332 2.111841 2.478793 0.000000 10 H 2.134173 1.081114 1.804642 3.097127 0.000000 11 C 3.531957 3.579638 4.320844 4.265944 3.346512 12 H 3.609524 4.029649 4.826956 4.183378 3.996455 13 H 4.189491 4.107683 4.908926 5.058988 3.604758 14 C 3.244180 2.968481 3.435425 3.879706 2.868083 15 H 3.720852 3.043874 3.322945 4.428581 2.709609 16 H 3.054824 2.941345 3.206327 3.396525 3.214839 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126061 0.000000 15 H 2.126061 3.099692 2.524270 1.080901 0.000000 16 H 2.124284 2.517186 3.099692 1.081759 1.803895 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): 3.9804037 2.6158450 1.8533302 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 136.8292944015 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 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(RPM6) = 0.734530849958E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 -0.001126728 0.000014915 0.000324393 2 1 -0.000100880 0.000002399 0.000032376 3 1 -0.000108078 0.000002313 0.000037922 4 6 -0.000838859 -0.000002918 0.000134056 5 1 -0.000058160 -0.000000323 0.000005533 6 6 -0.000838660 -0.000000145 0.000133982 7 6 -0.001126079 -0.000019103 0.000324209 8 1 -0.000107990 -0.000002709 0.000037899 9 1 -0.000058143 0.000000117 0.000005529 10 1 -0.000100818 -0.000002781 0.000032354 11 6 0.001908750 -0.000004158 -0.000459583 12 1 0.000119815 0.000004007 -0.000010332 13 1 0.000203522 0.000003444 -0.000064198 14 6 0.001908893 0.000011202 -0.000459598 15 1 0.000203558 -0.000002709 -0.000064204 16 1 0.000119856 -0.000003551 -0.000010338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908893 RMS 0.000501598 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002824408 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27030 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722346 -1.507669 0.653493 2 1 0 -0.176382 -1.119091 1.501840 3 1 0 -0.738539 -2.586794 0.615043 4 6 0 -1.317848 -0.736397 -0.260256 5 1 0 -1.856810 -1.187903 -1.098843 6 6 0 -1.320548 0.731721 -0.260329 7 6 0 -0.727818 1.505270 0.653298 8 1 0 -0.747983 2.584324 0.614740 9 1 0 -1.861228 1.181157 -1.098923 10 1 0 -0.180366 1.118788 1.501644 11 6 0 1.951965 -0.660509 -0.409706 12 1 0 1.558816 -1.256024 -1.222734 13 1 0 2.340024 -1.257956 0.403219 14 6 0 1.949544 0.667253 -0.409776 15 1 0 2.335422 1.266198 0.403085 16 1 0 1.554224 1.261244 -1.222866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335822 2.134100 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 2.491543 2.799975 3.481027 1.468121 2.162323 7 C 3.012944 2.812717 4.092256 2.491543 3.405555 8 H 4.092257 3.850838 5.171126 3.481028 4.289005 9 H 3.405555 3.859251 4.289005 2.162323 2.369065 10 H 2.812717 2.237883 3.850838 2.799976 3.859251 11 C 3.000001 2.897269 3.464029 3.274106 3.906382 12 H 2.964330 3.233105 3.228965 3.077592 3.418551 13 H 3.082710 2.749282 3.359796 3.753965 4.458084 14 C 3.605526 3.371181 4.343370 3.559275 4.290075 15 H 4.136059 3.634010 4.933529 4.218624 5.084605 16 H 4.046032 4.010613 4.841701 3.628496 4.201054 6 7 8 9 10 6 C 0.000000 7 C 1.335822 0.000000 8 H 2.127372 1.079931 0.000000 9 H 1.094334 2.111858 2.478877 0.000000 10 H 2.134100 1.081093 1.804600 3.097116 0.000000 11 C 3.559488 3.605802 4.343748 4.290360 3.371348 12 H 3.628786 4.046348 4.842097 4.201414 4.010825 13 H 4.218874 4.136377 4.933928 5.084901 3.634256 14 C 3.274139 3.000110 3.464310 3.906533 2.897227 15 H 3.753918 3.082726 3.360006 4.458153 2.749136 16 H 3.077528 2.964330 3.229163 3.418638 3.232963 11 12 13 14 15 11 C 0.000000 12 H 1.081766 0.000000 13 H 1.080917 1.803888 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124280 2.517273 3.099679 1.081767 1.803888 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): 3.9794193 2.5687250 1.8300229 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 136.5452783558 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000287 0.000001 -0.000020 Rot= 1.000000 0.000000 -0.000006 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(RPM6) = 0.731928312171E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-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 -0.000922804 0.000015799 0.000241685 2 1 -0.000080405 0.000002654 0.000022970 3 1 -0.000086636 0.000002062 0.000028192 4 6 -0.000758118 -0.000000962 0.000123797 5 1 -0.000057545 -0.000000550 0.000008014 6 6 -0.000757959 -0.000001804 0.000123751 7 6 -0.000922235 -0.000019235 0.000241527 8 1 -0.000086563 -0.000002380 0.000028175 9 1 -0.000057537 0.000000347 0.000008015 10 1 -0.000080346 -0.000002960 0.000022949 11 6 0.001627882 -0.000006905 -0.000364991 12 1 0.000097587 0.000005443 0.000000737 13 1 0.000179508 0.000004820 -0.000060270 14 6 0.001627996 0.000012913 -0.000365006 15 1 0.000179545 -0.000004172 -0.000060277 16 1 0.000097629 -0.000005068 0.000000730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627996 RMS 0.000425602 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003967104 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53157 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733775 -1.507446 0.656324 2 1 0 -0.187548 -1.118687 1.504401 3 1 0 -0.751145 -2.586596 0.618944 4 6 0 -1.327634 -0.736430 -0.258615 5 1 0 -1.866058 -1.188003 -1.097512 6 6 0 -1.330331 0.731718 -0.258688 7 6 0 -0.739240 1.505005 0.656127 8 1 0 -0.760579 2.584080 0.618639 9 1 0 -1.870475 1.181225 -1.097590 10 1 0 -0.191523 1.118341 1.504201 11 6 0 1.972524 -0.660445 -0.414117 12 1 0 1.571758 -1.256031 -1.223385 13 1 0 2.367824 -1.257853 0.395369 14 6 0 1.970105 0.667265 -0.414187 15 1 0 2.363226 1.266195 0.395234 16 1 0 1.567170 1.261301 -1.223518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335758 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491382 2.799721 3.480935 1.468150 2.162396 7 C 3.012456 2.812061 4.091787 2.491383 3.405474 8 H 4.091787 3.850119 5.170685 3.480935 4.289040 9 H 3.405474 3.859041 4.289040 2.162396 2.369232 10 H 2.812062 2.237031 3.850119 2.799721 3.859041 11 C 3.031058 2.925168 3.492227 3.304693 3.934471 12 H 2.985297 3.248821 3.249686 3.099555 3.440793 13 H 3.122549 2.789130 3.397575 3.788929 4.489914 14 C 3.631299 3.395007 4.365796 3.587428 4.315681 15 H 4.165654 3.663927 4.959169 4.249761 5.112555 16 H 4.061295 4.023048 4.855467 3.647170 4.219244 6 7 8 9 10 6 C 0.000000 7 C 1.335758 0.000000 8 H 2.127338 1.079937 0.000000 9 H 1.094334 2.111883 2.478974 0.000000 10 H 2.134043 1.081079 1.804560 3.097120 0.000000 11 C 3.587636 3.631564 4.366163 4.315962 3.395161 12 H 3.647453 4.061600 4.855852 4.219599 4.023248 13 H 4.250004 4.165960 4.959556 5.112847 3.664159 14 C 3.304726 3.031160 3.492498 3.934622 2.925118 15 H 3.788885 3.122561 3.397776 4.489985 2.788980 16 H 3.099495 2.985294 3.249876 3.440882 3.248674 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803909 0.000000 14 C 1.327712 2.124277 2.125944 0.000000 15 H 2.125945 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517337 3.099674 1.081782 1.803909 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): 3.9792829 2.5227609 1.8068841 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 136.2662462143 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000315 0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000026 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(RPM6) = 0.729718389787E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 -0.000751991 0.000012165 0.000172967 2 1 -0.000062705 0.000002111 0.000014829 3 1 -0.000069544 0.000001549 0.000020206 4 6 -0.000682606 0.000000346 0.000114409 5 1 -0.000056386 -0.000000535 0.000009978 6 6 -0.000682487 -0.000002831 0.000114391 7 6 -0.000751501 -0.000014973 0.000172828 8 1 -0.000069486 -0.000001806 0.000020193 9 1 -0.000056387 0.000000336 0.000009985 10 1 -0.000062649 -0.000002351 0.000014806 11 6 0.001386035 -0.000010664 -0.000285522 12 1 0.000078473 0.000007668 0.000012683 13 1 0.000158277 0.000007021 -0.000059443 14 6 0.001386119 0.000015780 -0.000285537 15 1 0.000158319 -0.000006453 -0.000059449 16 1 0.000078519 -0.000007362 0.000012676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386119 RMS 0.000360831 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006540718 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79284 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744720 -1.507244 0.658628 2 1 0 -0.197612 -1.118328 1.506054 3 1 0 -0.763069 -2.586416 0.622156 4 6 0 -1.337976 -0.736459 -0.256818 5 1 0 -1.876648 -1.188098 -1.095522 6 6 0 -1.340673 0.731710 -0.256891 7 6 0 -0.750178 1.504761 0.658428 8 1 0 -0.772493 2.583854 0.621848 9 1 0 -1.881066 1.181282 -1.095599 10 1 0 -0.201576 1.117943 1.505849 11 6 0 1.993105 -0.660385 -0.418137 12 1 0 1.583179 -1.256029 -1.222797 13 1 0 2.397332 -1.257751 0.386994 14 6 0 1.990688 0.667281 -0.418208 15 1 0 2.392737 1.266201 0.386859 16 1 0 1.578594 1.261343 -1.222930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335703 2.134004 2.127311 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491235 2.799501 3.480849 1.468172 2.162460 7 C 3.012010 2.811475 4.091358 2.491235 3.405402 8 H 4.091358 3.849475 5.170279 3.480849 4.289072 9 H 3.405402 3.858862 4.289073 2.162460 2.369384 10 H 2.811475 2.236274 3.849475 2.799501 3.858862 11 C 3.061418 2.951519 3.519702 3.335853 3.963876 12 H 3.003661 3.261411 3.267821 3.120291 3.462833 13 H 3.163625 2.829393 3.436391 3.826064 4.524335 14 C 3.656581 3.417577 4.387718 3.616149 4.342518 15 H 4.196366 3.694385 4.985693 4.282895 5.142828 16 H 4.074693 4.033000 4.867543 3.664829 4.237297 6 7 8 9 10 6 C 0.000000 7 C 1.335703 0.000000 8 H 2.127311 1.079944 0.000000 9 H 1.094335 2.111908 2.479066 0.000000 10 H 2.134003 1.081071 1.804522 3.097132 0.000000 11 C 3.616352 3.656836 4.388074 4.342797 3.417718 12 H 3.665104 4.074987 4.867917 4.237647 4.033188 13 H 4.283132 4.196661 4.986068 5.143117 3.694601 14 C 3.335886 3.061513 3.519963 3.964029 2.951460 15 H 3.826022 3.163633 3.436585 4.524410 2.829237 16 H 3.120234 3.003654 3.268004 3.462927 3.261258 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803961 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125901 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517377 3.099681 1.081808 1.803961 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): 3.9799811 2.4780596 1.7839491 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 135.9929086021 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000340 0.000001 -0.000033 Rot= 1.000000 0.000000 -0.000051 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(RPM6) = 0.727840188530E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-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 -0.000609296 0.000007863 0.000116223 2 1 -0.000047714 0.000001347 0.000007701 3 1 -0.000055780 0.000001048 0.000013806 4 6 -0.000613419 0.000000952 0.000105544 5 1 -0.000054728 -0.000000390 0.000011664 6 6 -0.000613337 -0.000003181 0.000105551 7 6 -0.000608879 -0.000010146 0.000116097 8 1 -0.000055733 -0.000001255 0.000013797 9 1 -0.000054735 0.000000197 0.000011676 10 1 -0.000047662 -0.000001531 0.000007676 11 6 0.001178786 -0.000016207 -0.000218913 12 1 0.000062794 0.000011176 0.000026612 13 1 0.000138987 0.000010552 -0.000062554 14 6 0.001178828 0.000020558 -0.000218924 15 1 0.000139038 -0.000010057 -0.000062560 16 1 0.000062850 -0.000010927 0.000026605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178828 RMS 0.000305961 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011412871 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05408 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755108 -1.507079 0.660344 2 1 0 -0.206361 -1.118046 1.506654 3 1 0 -0.774300 -2.586270 0.624641 4 6 0 -1.348870 -0.736488 -0.254867 5 1 0 -1.888678 -1.188179 -1.092816 6 6 0 -1.351566 0.731699 -0.254941 7 6 0 -0.760558 1.504557 0.660142 8 1 0 -0.783715 2.583666 0.624332 9 1 0 -1.893098 1.181321 -1.092889 10 1 0 -0.210314 1.117626 1.506444 11 6 0 2.013631 -0.660327 -0.421707 12 1 0 1.592541 -1.256017 -1.220603 13 1 0 2.428904 -1.257651 0.377864 14 6 0 2.011215 0.667299 -0.421778 15 1 0 2.424313 1.266216 0.377729 16 1 0 1.587960 1.261367 -1.220736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804490 0.000000 4 C 1.335656 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491111 2.799333 3.480778 1.468189 2.162512 7 C 3.011642 2.811008 4.091004 2.491111 3.405341 8 H 4.091004 3.848961 5.169945 3.480778 4.289098 9 H 3.405341 3.858730 4.289098 2.162512 2.369505 10 H 2.811008 2.235676 3.848961 2.799333 3.858730 11 C 3.090912 2.975978 3.546358 3.367499 3.994625 12 H 3.018683 3.270018 3.282748 3.139181 3.484224 13 H 3.206234 2.870240 3.476584 3.865687 4.561714 14 C 3.681230 3.438597 4.409059 3.645360 4.370613 15 H 4.228446 3.725536 5.013355 4.318322 5.175756 16 H 4.085673 4.039784 4.877499 3.680937 4.254839 6 7 8 9 10 6 C 0.000000 7 C 1.335656 0.000000 8 H 2.127289 1.079951 0.000000 9 H 1.094338 2.111930 2.479143 0.000000 10 H 2.133980 1.081069 1.804490 3.097152 0.000000 11 C 3.645558 3.681473 4.409403 4.370891 3.438723 12 H 3.681207 4.085957 4.877863 4.255186 4.039957 13 H 4.318553 4.228728 5.013720 5.176041 3.725735 14 C 3.367533 3.091000 3.546610 3.994781 2.975907 15 H 3.865648 3.206238 3.476770 4.561794 2.870075 16 H 3.139127 3.018672 3.282924 3.484324 3.269856 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804051 0.000000 14 C 1.327629 2.124277 2.125871 0.000000 15 H 2.125871 3.099704 2.523871 1.081000 0.000000 16 H 2.124278 2.517388 3.099704 1.081849 1.804051 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): 3.9815825 2.4347625 1.7612904 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 135.7265554949 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000363 0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000079 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(RPM6) = 0.726239484481E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-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 -0.000490646 0.000004883 0.000069345 2 1 -0.000035325 0.000000616 0.000001272 3 1 -0.000044615 0.000000698 0.000008768 4 6 -0.000551035 0.000000727 0.000097328 5 1 -0.000052601 -0.000000149 0.000013342 6 6 -0.000550995 -0.000002722 0.000097362 7 6 -0.000490281 -0.000006732 0.000069224 8 1 -0.000044578 -0.000000864 0.000008762 9 1 -0.000052615 -0.000000037 0.000013363 10 1 -0.000035275 -0.000000754 0.000001241 11 6 0.001002220 -0.000024700 -0.000163160 12 1 0.000051256 0.000016733 0.000044135 13 1 0.000120438 0.000016193 -0.000070968 14 6 0.001002217 0.000028400 -0.000163169 15 1 0.000120506 -0.000015768 -0.000070974 16 1 0.000051328 -0.000016524 0.000044128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002220 RMS 0.000259902 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 = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020408253 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31531 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764843 -1.506953 0.661410 2 1 0 -0.213576 -1.117839 1.506050 3 1 0 -0.784784 -2.586160 0.626368 4 6 0 -1.360294 -0.736515 -0.252775 5 1 0 -1.902224 -1.188247 -1.089339 6 6 0 -1.362989 0.731684 -0.252847 7 6 0 -0.770285 1.504395 0.661205 8 1 0 -0.794191 2.583517 0.626058 9 1 0 -1.906650 1.181341 -1.089406 10 1 0 -0.217514 1.117391 1.505832 11 6 0 2.033990 -0.660273 -0.424752 12 1 0 1.599205 -1.255993 -1.216340 13 1 0 2.462929 -1.257556 0.367671 14 6 0 2.031576 0.667320 -0.424823 15 1 0 2.458341 1.266244 0.367535 16 1 0 1.594627 1.261370 -1.216474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799216 3.480723 1.468202 2.162551 7 C 3.011353 2.810658 4.090728 2.491013 3.405291 8 H 4.090728 3.848577 5.169686 3.480723 4.289117 9 H 3.405291 3.858643 4.289117 2.162551 2.369592 10 H 2.810658 2.235234 3.848577 2.799216 3.858642 11 C 3.119307 2.998151 3.572027 3.399493 4.026687 12 H 3.029462 3.273631 3.293679 3.155463 3.504386 13 H 3.250690 2.911890 3.518487 3.908128 4.602416 14 C 3.705040 3.457712 4.429675 3.674933 4.399943 15 H 4.262147 3.757553 5.042407 4.356351 5.211673 16 H 4.093550 4.042570 4.884787 3.694836 4.271387 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.127273 1.079960 0.000000 9 H 1.094344 2.111949 2.479209 0.000000 10 H 2.133971 1.081074 1.804462 3.097181 0.000000 11 C 3.675128 3.705273 4.430010 4.400222 3.457819 12 H 3.695101 4.093824 4.885142 4.271735 4.042726 13 H 4.356577 4.262417 5.042761 5.211958 3.757733 14 C 3.399528 3.119387 3.572271 4.026849 2.998066 15 H 3.908093 3.250690 3.518666 4.602503 2.911714 16 H 3.155413 3.029446 3.293850 3.504495 3.273459 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804193 0.000000 14 C 1.327596 2.124283 2.125855 0.000000 15 H 2.125855 3.099750 2.523803 1.081050 0.000000 16 H 2.124283 2.517367 3.099750 1.081911 1.804193 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): 3.9842192 2.3930667 1.7390214 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 135.4691280631 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000384 0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000112 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(RPM6) = 0.724867541984E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-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 -0.000392740 0.000003957 0.000030263 2 1 -0.000025410 -0.000000045 -0.000004799 3 1 -0.000035544 0.000000536 0.000004837 4 6 -0.000495525 -0.000000474 0.000090195 5 1 -0.000050026 0.000000210 0.000015307 6 6 -0.000495524 -0.000001308 0.000090256 7 6 -0.000392415 -0.000005451 0.000030144 8 1 -0.000035515 -0.000000670 0.000004835 9 1 -0.000050043 -0.000000388 0.000015337 10 1 -0.000025366 -0.000000055 -0.000004839 11 6 0.000852952 -0.000037840 -0.000116538 12 1 0.000045138 0.000025463 0.000067465 13 1 0.000100899 0.000025078 -0.000086686 14 6 0.000852886 0.000040989 -0.000116543 15 1 0.000100997 -0.000024728 -0.000086694 16 1 0.000045238 -0.000025274 0.000067459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852952 RMS 0.000221886 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036527783 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57650 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773809 -1.506859 0.661761 2 1 0 -0.219041 -1.117692 1.504097 3 1 0 -0.794437 -2.586080 0.627306 4 6 0 -1.372195 -0.736541 -0.250560 5 1 0 -1.917310 -1.188303 -1.085047 6 6 0 -1.374891 0.731668 -0.250631 7 6 0 -0.779243 1.504266 0.661553 8 1 0 -0.803837 2.583402 0.626995 9 1 0 -1.921745 1.181344 -1.085107 10 1 0 -0.222963 1.117221 1.503869 11 6 0 2.054021 -0.660222 -0.427193 12 1 0 1.602463 -1.255956 -1.209449 13 1 0 2.499768 -1.257464 0.356026 14 6 0 2.051609 0.667343 -0.427264 15 1 0 2.495184 1.266285 0.355890 16 1 0 1.597889 1.261348 -1.209583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804441 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097219 2.479269 1.094353 0.000000 6 C 2.490935 2.799141 3.480683 1.468211 2.162581 7 C 3.011130 2.810405 4.090518 2.490935 3.405252 8 H 4.090518 3.848297 5.169490 3.480683 4.289134 9 H 3.405251 3.858594 4.289134 2.162581 2.369652 10 H 2.810405 2.234917 3.848297 2.799141 3.858593 11 C 3.146305 3.017610 3.596472 3.431615 4.059940 12 H 3.034970 3.271135 3.299702 3.168257 3.522621 13 H 3.297268 2.954577 3.562387 3.953657 4.646725 14 C 3.727749 3.474530 4.449367 3.704666 4.430397 15 H 4.297697 3.790613 5.073066 4.397239 5.250848 16 H 4.097541 4.040436 4.888772 3.705763 4.286365 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 2.127263 1.079969 0.000000 9 H 1.094353 2.111968 2.479269 0.000000 10 H 2.133978 1.081087 1.804441 3.097219 0.000000 11 C 3.704858 3.727971 4.449692 4.430681 3.474617 12 H 3.706024 4.097804 4.889118 4.286716 4.040575 13 H 4.397461 4.297955 5.073409 5.251135 3.790771 14 C 3.431653 3.146377 3.596709 4.060110 3.017507 15 H 3.953626 3.297262 3.562560 4.646820 2.954386 16 H 3.168212 3.034949 3.299869 3.522742 3.270948 11 12 13 14 15 11 C 0.000000 12 H 1.082001 0.000000 13 H 1.081120 1.804402 0.000000 14 C 1.327567 2.124293 2.125858 0.000000 15 H 2.125858 3.099828 2.523754 1.081120 0.000000 16 H 2.124294 2.517308 3.099828 1.082001 1.804402 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): 3.9880586 2.3532405 1.7173001 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 135.2232515756 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000401 0.000001 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RPM6) = 0.723680023715E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 -0.000312933 0.000005178 -0.000002862 2 1 -0.000017855 -0.000000698 -0.000010819 3 1 -0.000028202 0.000000557 0.000001767 4 6 -0.000446721 -0.000002827 0.000084659 5 1 -0.000046998 0.000000727 0.000017810 6 6 -0.000446764 0.000001236 0.000084751 7 6 -0.000312628 -0.000006387 -0.000002987 8 1 -0.000028181 -0.000000665 0.000001768 9 1 -0.000047017 -0.000000897 0.000017856 10 1 -0.000017815 0.000000629 -0.000010873 11 6 0.000728079 -0.000057788 -0.000077601 12 1 0.000046430 0.000038807 0.000099250 13 1 0.000077981 0.000038658 -0.000112176 14 6 0.000727926 0.000060476 -0.000077604 15 1 0.000078125 -0.000038396 -0.000112182 16 1 0.000046575 -0.000038609 0.000099244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728079 RMS 0.000191657 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064174669 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83765 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781886 -1.506788 0.661345 2 1 0 -0.222586 -1.117587 1.500689 3 1 0 -0.803161 -2.586024 0.627432 4 6 0 -1.384474 -0.736567 -0.248250 5 1 0 -1.933870 -1.188352 -1.079927 6 6 0 -1.387172 0.731649 -0.248318 7 6 0 -0.787312 1.504165 0.661134 8 1 0 -0.812555 2.583312 0.627122 9 1 0 -1.938318 1.181334 -1.079976 10 1 0 -0.226488 1.117100 1.500449 11 6 0 2.073513 -0.660174 -0.428955 12 1 0 1.601653 -1.255904 -1.199316 13 1 0 2.539640 -1.257378 0.342472 14 6 0 2.071103 0.667367 -0.429026 15 1 0 2.535059 1.266343 0.342336 16 1 0 1.597082 1.261296 -1.199450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 C 3.010958 2.810223 4.090358 2.490876 3.405222 8 H 4.090358 3.848095 5.169344 3.480655 4.289150 9 H 3.405222 3.858576 4.289150 2.162604 2.369690 10 H 2.810223 2.234691 3.848095 2.799100 3.858575 11 C 3.171563 3.033945 3.619406 3.463548 4.094124 12 H 3.034182 3.261443 3.299903 3.176664 3.538183 13 H 3.346105 2.998484 3.608438 4.002358 4.694707 14 C 3.749054 3.488678 4.467891 3.734263 4.461745 15 H 4.335221 3.824855 5.105460 4.441079 5.293362 16 H 4.096869 4.032497 4.888818 3.712939 4.299149 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 2.127260 1.079978 0.000000 9 H 1.094364 2.111989 2.479328 0.000000 10 H 2.133998 1.081107 1.804426 3.097270 0.000000 11 C 3.734454 3.749263 4.468209 4.462036 3.488740 12 H 3.713198 4.097122 4.889157 4.299507 4.032614 13 H 4.441297 4.335467 5.105795 5.293655 3.824987 14 C 3.463590 3.171626 3.619638 4.094307 3.033819 15 H 4.002333 3.346093 3.608605 4.694816 2.998273 16 H 3.176626 3.034154 3.300067 3.538321 3.261235 11 12 13 14 15 11 C 0.000000 12 H 1.082128 0.000000 13 H 1.081215 1.804697 0.000000 14 C 1.327543 2.124311 2.125883 0.000000 15 H 2.125884 3.099945 2.523725 1.081215 0.000000 16 H 2.124311 2.517204 3.099945 1.082128 1.804697 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): 3.9932664 2.3156158 1.6963256 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 134.9921188560 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000414 0.000001 -0.000046 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(RPM6) = 0.722636237778E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-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 -0.000249026 0.000008340 -0.000031424 2 1 -0.000012503 -0.000001403 -0.000016957 3 1 -0.000022314 0.000000728 -0.000000647 4 6 -0.000404366 -0.000006352 0.000081058 5 1 -0.000043546 0.000001427 0.000020987 6 6 -0.000404454 0.000004935 0.000081187 7 6 -0.000248732 -0.000009329 -0.000031560 8 1 -0.000022296 -0.000000817 -0.000000642 9 1 -0.000043564 -0.000001590 0.000021056 10 1 -0.000012469 0.000001359 -0.000017034 11 6 0.000625089 -0.000086628 -0.000045199 12 1 0.000057654 0.000058163 0.000141691 13 1 0.000048812 0.000058328 -0.000149498 14 6 0.000624823 0.000088935 -0.000045204 15 1 0.000049025 -0.000058178 -0.000149501 16 1 0.000057867 -0.000057919 0.000141686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625089 RMS 0.000169766 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105763855 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09877 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788975 -1.506735 0.660145 2 1 0 -0.224143 -1.117511 1.495801 3 1 0 -0.810872 -2.585985 0.626749 4 6 0 -1.396979 -0.736592 -0.245877 5 1 0 -1.951710 -1.188394 -1.074014 6 6 0 -1.399681 0.731629 -0.245942 7 6 0 -0.794392 1.504085 0.659930 8 1 0 -0.820262 2.583244 0.626441 9 1 0 -1.956178 1.181314 -1.074046 10 1 0 -0.228018 1.117015 1.495544 11 6 0 2.092228 -0.660129 -0.429988 12 1 0 1.596348 -1.255835 -1.185369 13 1 0 2.582479 -1.257297 0.326542 14 6 0 2.089819 0.667391 -0.430060 15 1 0 2.577900 1.266416 0.326405 16 1 0 1.591779 1.261212 -1.185504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804416 0.000000 4 C 1.335540 2.134031 2.127264 0.000000 5 H 2.112013 3.097331 2.479388 1.094377 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162621 7 C 3.010825 2.810095 4.090238 2.490830 3.405201 8 H 4.090238 3.847952 5.169237 3.480639 4.289169 9 H 3.405201 3.858582 4.289169 2.162621 2.369713 10 H 2.810095 2.234530 3.847952 2.799085 3.858582 11 C 3.194756 3.046873 3.640549 3.494897 4.128833 12 H 3.026324 3.243762 3.293596 3.179979 3.550445 13 H 3.397089 3.043655 3.656551 4.053996 4.746069 14 C 3.768664 3.499891 4.485009 3.763357 4.493615 15 H 4.374654 3.860316 5.139550 4.487674 5.338973 16 H 4.090959 4.018121 4.884456 3.715750 4.309213 6 7 8 9 10 6 C 0.000000 7 C 1.335540 0.000000 8 H 2.127264 1.079988 0.000000 9 H 1.094378 2.112013 2.479388 0.000000 10 H 2.134031 1.081135 1.804416 3.097332 0.000000 11 C 3.763547 3.768862 4.485321 4.493920 3.499923 12 H 3.716009 4.091201 4.884791 4.309585 4.018211 13 H 4.487890 4.374887 5.139877 5.339277 3.860417 14 C 3.494944 3.194810 3.640777 4.129034 3.046716 15 H 4.053977 3.397069 3.656715 4.746195 3.043417 16 H 3.179948 3.026290 3.293760 3.550607 3.243528 11 12 13 14 15 11 C 0.000000 12 H 1.082295 0.000000 13 H 1.081338 1.805085 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125931 3.100105 2.523717 1.081338 0.000000 16 H 2.124336 2.517051 3.100105 1.082295 1.805085 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): 3.9999615 2.2805310 1.6763125 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 134.7790270084 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000422 0.000001 -0.000045 Rot= 1.000000 0.000000 -0.000236 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(RPM6) = 0.721699098849E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 -0.000199085 0.000012962 -0.000056171 2 1 -0.000009092 -0.000002167 -0.000023117 3 1 -0.000017666 0.000001006 -0.000002551 4 6 -0.000368152 -0.000010830 0.000079359 5 1 -0.000039783 0.000002278 0.000024724 6 6 -0.000368293 0.000009573 0.000079535 7 6 -0.000198786 -0.000013789 -0.000056328 8 1 -0.000017652 -0.000001080 -0.000002541 9 1 -0.000039793 -0.000002436 0.000024825 10 1 -0.000009071 0.000002143 -0.000023225 11 6 0.000541693 -0.000125056 -0.000018486 12 1 0.000080958 0.000083996 0.000194715 13 1 0.000010936 0.000084545 -0.000198478 14 6 0.000541281 0.000127056 -0.000018494 15 1 0.000011242 -0.000084539 -0.000198479 16 1 0.000081263 -0.000083662 0.000194712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541693 RMS 0.000157545 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 = 0.000000238 at pt 17 Maximum DWI gradient std dev = 0.169078065 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35986 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795045 -1.506697 0.658196 2 1 0 -0.223806 -1.117457 1.489524 3 1 0 -0.817544 -2.585960 0.625304 4 6 0 -1.409524 -0.736617 -0.243480 5 1 0 -1.970511 -1.188433 -1.067404 6 6 0 -1.412231 0.731609 -0.243539 7 6 0 -0.800452 1.504023 0.657977 8 1 0 -0.826933 2.583193 0.624999 9 1 0 -1.975006 1.181287 -1.067414 10 1 0 -0.227649 1.116959 1.489245 11 6 0 2.109961 -0.660087 -0.430298 12 1 0 1.586579 -1.255747 -1.167223 13 1 0 2.627828 -1.257222 0.307841 14 6 0 2.107554 0.667415 -0.430369 15 1 0 2.623252 1.266503 0.307704 16 1 0 1.582014 1.261093 -1.167358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804412 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097402 2.479450 1.094392 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 C 3.010724 2.810009 4.090149 2.490795 3.405187 8 H 4.090148 3.847853 5.169161 3.480633 4.289191 9 H 3.405186 3.858609 4.289191 2.162636 2.369724 10 H 2.810009 2.234419 3.847854 2.799091 3.858608 11 C 3.215684 3.056365 3.659722 3.525271 4.163569 12 H 3.011189 3.217906 3.280613 3.177960 3.559127 13 H 3.449789 3.089939 3.706335 4.107943 4.800079 14 C 3.786398 3.508133 4.500565 3.791579 4.525550 15 H 4.415681 3.896884 5.175077 4.536472 5.387049 16 H 4.079671 3.997187 4.875585 3.713986 4.316318 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 2.127274 1.079999 0.000000 9 H 1.094393 2.112039 2.479450 0.000000 10 H 2.134074 1.081170 1.804413 3.097403 0.000000 11 C 3.791772 3.786584 4.500874 4.525874 3.508127 12 H 3.714248 4.079902 4.875916 4.316710 3.997246 13 H 4.536689 4.415900 5.175398 5.387368 3.896947 14 C 3.525324 3.215728 3.659948 4.163795 3.056171 15 H 4.107932 3.449761 3.706497 4.800228 3.089666 16 H 3.177939 3.011146 3.280779 3.559318 3.217638 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 H 1.081482 1.805551 0.000000 14 C 1.327504 2.124364 2.125998 0.000000 15 H 2.125998 3.100298 2.523729 1.081482 0.000000 16 H 2.124364 2.516845 3.100298 1.082497 1.805551 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): 4.0081676 2.2482168 1.6574340 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 134.5864676226 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000422 0.000001 -0.000041 Rot= 1.000000 0.000000 -0.000276 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(RPM6) = 0.720836095115E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-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 -0.000161247 0.000018209 -0.000077097 2 1 -0.000007221 -0.000002922 -0.000028853 3 1 -0.000014077 0.000001322 -0.000004045 4 6 -0.000337723 -0.000015667 0.000079043 5 1 -0.000035946 0.000003176 0.000028586 6 6 -0.000337928 0.000014556 0.000079284 7 6 -0.000160928 -0.000018924 -0.000077287 8 1 -0.000014072 -0.000001386 -0.000004025 9 1 -0.000035954 -0.000003332 0.000028733 10 1 -0.000007207 0.000002915 -0.000029007 11 6 0.000475652 -0.000170782 0.000003091 12 1 0.000116490 0.000114761 0.000254010 13 1 -0.000036118 0.000115744 -0.000254758 14 6 0.000475074 0.000172537 0.000003076 15 1 -0.000035700 -0.000115917 -0.000254756 16 1 0.000116905 -0.000114290 0.000254006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475652 RMS 0.000155780 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.247727995 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62097 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800162 -1.506669 0.655600 2 1 0 -0.221860 -1.117422 1.482079 3 1 0 -0.823246 -2.585947 0.623199 4 6 0 -1.421935 -0.736642 -0.241090 5 1 0 -1.989880 -1.188468 -1.060248 6 6 0 -1.424651 0.731590 -0.241141 7 6 0 -0.805558 1.503975 0.655375 8 1 0 -0.832637 2.583157 0.622900 9 1 0 -1.994416 1.181254 -1.060225 10 1 0 -0.225659 1.116928 1.481769 11 6 0 2.126622 -0.660049 -0.429953 12 1 0 1.572962 -1.255641 -1.144800 13 1 0 2.674882 -1.257153 0.286148 14 6 0 2.124216 0.667437 -0.430026 15 1 0 2.670308 1.266603 0.286010 16 1 0 1.568400 1.260941 -1.144937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081209 0.000000 3 H 1.080010 1.804412 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112064 3.097478 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 C 3.010650 2.809959 4.090087 2.490770 3.405178 8 H 4.090086 3.847795 5.169113 3.480635 4.289214 9 H 3.405177 3.858650 4.289214 2.162647 2.369727 10 H 2.809959 2.234353 3.847796 2.799114 3.858649 11 C 3.234387 3.062747 3.676946 3.554404 4.197867 12 H 2.989344 3.184491 3.261494 3.171035 3.564478 13 H 3.503524 3.137019 3.757152 4.163270 4.855667 14 C 3.802277 3.513679 4.514567 3.818680 4.557121 15 H 4.457780 3.934310 5.211598 4.586642 5.436648 16 H 4.063458 3.970246 4.862594 3.708016 4.320664 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 2.127287 1.080010 0.000000 9 H 1.094408 2.112065 2.479511 0.000000 10 H 2.134124 1.081210 1.804413 3.097479 0.000000 11 C 3.818880 3.802448 4.514875 4.557476 3.513623 12 H 3.708284 4.063677 4.862926 4.321087 3.970262 13 H 4.586862 4.457984 5.211917 5.436993 3.934324 14 C 3.554469 3.234419 3.677175 4.198129 3.062500 15 H 4.163271 3.503487 3.757318 4.855851 3.136697 16 H 3.171028 2.989292 3.261669 3.564714 3.184175 11 12 13 14 15 11 C 0.000000 12 H 1.082716 0.000000 13 H 1.081630 1.806057 0.000000 14 C 1.327488 2.124385 2.126073 0.000000 15 H 2.126073 3.100501 2.523760 1.081630 0.000000 16 H 2.124386 2.516586 3.100501 1.082717 1.806057 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): 4.0177844 2.2186663 1.6397515 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 134.4150582373 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000416 0.000001 -0.000038 Rot= 1.000000 0.000001 -0.000310 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(RPM6) = 0.720021117665E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-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 -0.000133710 0.000023040 -0.000093595 2 1 -0.000006391 -0.000003556 -0.000033499 3 1 -0.000011404 0.000001602 -0.000005182 4 6 -0.000312565 -0.000020052 0.000079272 5 1 -0.000032352 0.000003967 0.000031924 6 6 -0.000312844 0.000019091 0.000079600 7 6 -0.000133371 -0.000023700 -0.000093830 8 1 -0.000011398 -0.000001660 -0.000005154 9 1 -0.000032338 -0.000004132 0.000032143 10 1 -0.000006405 0.000003568 -0.000033722 11 6 0.000424695 -0.000218196 0.000019792 12 1 0.000161166 0.000146653 0.000311075 13 1 -0.000089629 0.000148134 -0.000309832 14 6 0.000423950 0.000219761 0.000019771 15 1 -0.000089096 -0.000148512 -0.000309833 16 1 0.000161692 -0.000146008 0.000311069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424695 RMS 0.000162491 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332466204 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88211 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804503 -1.506652 0.652508 2 1 0 -0.218742 -1.117407 1.473773 3 1 0 -0.828147 -2.585944 0.620580 4 6 0 -1.434104 -0.736666 -0.238724 5 1 0 -2.009448 -1.188501 -1.052718 6 6 0 -1.436832 0.731571 -0.238765 7 6 0 -0.809886 1.503941 0.652276 8 1 0 -0.837544 2.583136 0.620290 9 1 0 -2.014036 1.181218 -1.052654 10 1 0 -0.222487 1.116921 1.473423 11 6 0 2.142283 -0.660012 -0.429089 12 1 0 1.556626 -1.255516 -1.118382 13 1 0 2.722659 -1.257091 0.261469 14 6 0 2.139879 0.667459 -0.429162 15 1 0 2.718089 1.266712 0.261329 16 1 0 1.552069 1.260762 -1.118521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081251 0.000000 3 H 1.080023 1.804415 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112087 3.097554 2.479566 1.094423 0.000000 6 C 2.490753 2.799151 3.480643 1.468239 2.162657 7 C 3.010599 2.809942 4.090049 2.490753 3.405172 8 H 4.090049 3.847775 5.169089 3.480643 4.289238 9 H 3.405172 3.858704 4.289238 2.162657 2.369723 10 H 2.809943 2.234331 3.847775 2.799151 3.858703 11 C 3.251184 3.066680 3.692489 3.582270 4.231440 12 H 2.962103 3.144881 3.237464 3.160296 3.567309 13 H 3.557537 3.184499 3.808286 4.218971 4.911684 14 C 3.816563 3.517101 4.527225 3.844631 4.588063 15 H 4.500359 3.972281 5.248601 4.637271 5.486748 16 H 4.043335 3.938457 4.846344 3.698782 4.322918 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 2.127303 1.080023 0.000000 9 H 1.094424 2.112087 2.479567 0.000000 10 H 2.134178 1.081252 1.804416 3.097555 0.000000 11 C 3.844840 3.816720 4.527536 4.588458 3.516985 12 H 3.699059 4.043540 4.846678 4.323381 3.938421 13 H 4.637497 4.500545 5.248919 5.487126 3.972235 14 C 3.582349 3.251204 3.692725 4.231749 3.066369 15 H 4.218986 3.557489 3.808459 4.911911 3.184117 16 H 3.160307 2.962041 3.237652 3.567600 3.144505 11 12 13 14 15 11 C 0.000000 12 H 1.082933 0.000000 13 H 1.081762 1.806551 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100683 2.523807 1.081762 0.000000 16 H 2.124392 2.516282 3.100683 1.082933 1.806551 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): 4.0285937 2.1915686 1.6231707 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 134.2628990508 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000406 0.000001 -0.000035 Rot= 1.000000 0.000001 -0.000333 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(RPM6) = 0.719236442741E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 -0.000114919 0.000026602 -0.000104842 2 1 -0.000006189 -0.000003971 -0.000036486 3 1 -0.000009532 0.000001787 -0.000005970 4 6 -0.000291854 -0.000023304 0.000079218 5 1 -0.000029214 0.000004529 0.000034185 6 6 -0.000292201 0.000022471 0.000079639 7 6 -0.000114556 -0.000027235 -0.000105126 8 1 -0.000009530 -0.000001843 -0.000005931 9 1 -0.000029188 -0.000004702 0.000034470 10 1 -0.000006222 0.000004000 -0.000036774 11 6 0.000386570 -0.000260285 0.000031667 12 1 0.000209189 0.000174899 0.000356278 13 1 -0.000144243 0.000176977 -0.000354111 14 6 0.000385684 0.000261706 0.000031632 15 1 -0.000143610 -0.000177565 -0.000354115 16 1 0.000209814 -0.000174068 0.000356265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386570 RMS 0.000172918 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419570000 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804453 -1.506650 0.652560 2 1 0 -0.219023 -1.117405 1.474013 3 1 0 -0.828070 -2.585943 0.620621 4 6 0 -1.433739 -0.736666 -0.238849 5 1 0 -2.008778 -1.188502 -1.053009 6 6 0 -1.436467 0.731572 -0.238890 7 6 0 -0.809836 1.503939 0.652328 8 1 0 -0.837466 2.583135 0.620331 9 1 0 -2.013364 1.181222 -1.052946 10 1 0 -0.222770 1.116918 1.473664 11 6 0 2.141894 -0.660014 -0.429025 12 1 0 1.555278 -1.255497 -1.116323 13 1 0 2.723232 -1.257081 0.259524 14 6 0 2.139489 0.667459 -0.429098 15 1 0 2.718661 1.266704 0.259384 16 1 0 1.550720 1.260739 -1.116462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080024 1.804389 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 C 3.010594 2.809924 4.090046 2.490735 3.405125 8 H 4.090045 3.847758 5.169086 3.480634 4.289205 9 H 3.405124 3.858609 4.289205 2.162641 2.369728 10 H 2.809924 2.234326 3.847759 2.799093 3.858609 11 C 3.250781 3.066706 3.692105 3.581507 4.230453 12 H 2.959790 3.142778 3.235337 3.158064 3.565247 13 H 3.558275 3.186119 3.808938 4.218958 4.911146 14 C 3.816219 3.517122 4.526913 3.843920 4.587153 15 H 4.500935 3.973574 5.249065 4.637257 5.486264 16 H 4.041623 3.936765 4.844900 3.696867 4.321207 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 2.127286 1.080024 0.000000 9 H 1.094387 2.112009 2.479506 0.000000 10 H 2.134102 1.081215 1.804389 3.097437 0.000000 11 C 3.844129 3.816376 4.527223 4.587547 3.517008 12 H 3.697144 4.041829 4.845234 4.321668 3.936730 13 H 4.637483 4.501122 5.249382 5.486641 3.973529 14 C 3.581585 3.250801 3.692341 4.230760 3.066397 15 H 4.218973 3.558228 3.809110 4.911372 3.185739 16 H 3.158075 2.959728 3.235524 3.565536 3.142404 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804737 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123993 2.516240 3.099602 1.082173 1.804737 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): 4.0287998 2.1923439 1.6235654 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 134.2741891874 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RPM6) = 0.719221627640E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104193 0.000000328 -0.000083594 2 1 0.000007259 -0.000000010 -0.000018409 3 1 -0.000009900 -0.000000007 -0.000006042 4 6 -0.000306443 -0.000000674 0.000059396 5 1 -0.000041693 -0.000000053 0.000016323 6 6 -0.000306794 -0.000000421 0.000059700 7 6 -0.000103861 -0.000000744 -0.000083788 8 1 -0.000009917 -0.000000033 -0.000006019 9 1 -0.000041818 -0.000000093 0.000016425 10 1 0.000007385 0.000000030 -0.000018504 11 6 0.000389283 0.000000401 0.000027693 12 1 -0.000037602 0.000000704 0.000063592 13 1 0.000103274 0.000000541 -0.000059007 14 6 0.000389331 0.000001034 0.000027661 15 1 0.000103282 -0.000000172 -0.000059012 16 1 -0.000037592 -0.000000831 0.000063586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389331 RMS 0.000109898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007628847 Magnitude of analytic gradient = 0.0007613945 Magnitude of difference = 0.0000048274 Angle between gradients (degrees)= 0.3452 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692302498 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14330 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808342 -1.506645 0.649092 2 1 0 -0.214997 -1.117414 1.464957 3 1 0 -0.832513 -2.585953 0.617609 4 6 0 -1.446014 -0.736691 -0.236398 5 1 0 -2.028931 -1.188531 -1.045003 6 6 0 -1.448758 0.731553 -0.236425 7 6 0 -0.813712 1.503919 0.648851 8 1 0 -0.841920 2.583127 0.617331 9 1 0 -2.033585 1.181181 -1.044885 10 1 0 -0.218677 1.116937 1.464558 11 6 0 2.157201 -0.659978 -0.427862 12 1 0 1.539076 -1.255378 -1.088572 13 1 0 2.770176 -1.257036 0.234074 14 6 0 2.154799 0.667479 -0.427937 15 1 0 2.765610 1.266827 0.233931 16 1 0 1.534523 1.260565 -1.088714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081294 0.000000 3 H 1.080037 1.804420 0.000000 4 C 1.335495 2.134235 2.127318 0.000000 5 H 2.112106 3.097630 2.479613 1.094438 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162665 7 C 3.010569 2.809959 4.090034 2.490744 3.405171 8 H 4.090034 3.847792 5.169089 3.480657 4.289261 9 H 3.405170 3.858770 4.289260 2.162666 2.369716 10 H 2.809960 2.234354 3.847793 2.799204 3.858769 11 C 3.266668 3.069093 3.706856 3.609113 4.264262 12 H 2.931379 3.101018 3.210283 3.147379 3.568899 13 H 3.611141 3.232000 3.859079 4.274150 4.967108 14 C 3.829754 3.519207 4.538945 3.869655 4.618348 15 H 4.542867 4.010492 5.285604 4.687544 5.536432 16 H 4.020751 3.903439 4.828053 3.687692 4.324140 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 2.127317 1.080037 0.000000 9 H 1.094439 2.112107 2.479613 0.000000 10 H 2.134236 1.081295 1.804422 3.097632 0.000000 11 C 3.869877 3.829893 4.539261 4.618795 3.519016 12 H 3.687981 4.020941 4.828392 4.324654 3.903338 13 H 4.687778 4.543034 5.285923 5.536855 4.010372 14 C 3.609211 3.266674 3.707104 4.264631 3.068702 15 H 4.274184 3.611082 3.859264 4.967392 3.231544 16 H 3.147415 2.931307 3.210490 3.569260 3.100570 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.081839 1.806931 0.000000 14 C 1.327459 2.124367 2.126195 0.000000 15 H 2.126195 3.100793 2.523866 1.081839 0.000000 16 H 2.124367 2.515947 3.100793 1.083106 1.806932 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): 4.0402867 2.1663202 1.6074397 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 134.1256263632 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000408 0.000001 -0.000039 Rot= 1.000000 0.000001 -0.000332 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(RPM6) = 0.718473139347E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 -0.000103768 0.000028842 -0.000110449 2 1 -0.000006528 -0.000004174 -0.000037746 3 1 -0.000008359 0.000001888 -0.000006401 4 6 -0.000274177 -0.000025408 0.000078585 5 1 -0.000026411 0.000004854 0.000035262 6 6 -0.000274600 0.000024707 0.000079122 7 6 -0.000103382 -0.000029486 -0.000110790 8 1 -0.000008360 -0.000001946 -0.000006350 9 1 -0.000026365 -0.000005043 0.000035632 10 1 -0.000006588 0.000004222 -0.000038116 11 6 0.000359010 -0.000284510 0.000038543 12 1 0.000246521 0.000190883 0.000374698 13 1 -0.000186468 0.000193658 -0.000372567 14 6 0.000358064 0.000285827 0.000038491 15 1 -0.000185782 -0.000194416 -0.000372583 16 1 0.000247193 -0.000189899 0.000374668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374698 RMS 0.000179069 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.461784065 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808298 -1.506643 0.649167 2 1 0 -0.215359 -1.117412 1.465276 3 1 0 -0.832439 -2.585952 0.617670 4 6 0 -1.445574 -0.736691 -0.236556 5 1 0 -2.028113 -1.188532 -1.045380 6 6 0 -1.448318 0.731554 -0.236583 7 6 0 -0.813668 1.503917 0.648927 8 1 0 -0.841845 2.583126 0.617392 9 1 0 -2.032764 1.181185 -1.045264 10 1 0 -0.219042 1.116935 1.464879 11 6 0 2.156747 -0.659979 -0.427790 12 1 0 1.537684 -1.255358 -1.086277 13 1 0 2.770669 -1.257024 0.231901 14 6 0 2.154345 0.667479 -0.427865 15 1 0 2.766103 1.266816 0.231758 16 1 0 1.533131 1.260539 -1.086420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080038 1.804392 0.000000 4 C 1.335460 2.134153 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 C 3.010564 2.809940 4.090031 2.490724 3.405119 8 H 4.090030 3.847775 5.169086 3.480647 4.289225 9 H 3.405118 3.858668 4.289224 2.162648 2.369722 10 H 2.809941 2.234350 3.847776 2.799141 3.858668 11 C 3.266216 3.069175 3.706425 3.608209 4.263079 12 H 2.928915 3.098809 3.208021 3.144975 3.566657 13 H 3.611845 3.233739 3.859696 4.273980 4.966331 14 C 3.829368 3.519278 4.538594 3.868813 4.617257 15 H 4.543418 4.011885 5.286043 4.687385 5.535731 16 H 4.018937 3.901669 4.826524 3.685632 4.322279 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 2.127299 1.080038 0.000000 9 H 1.094399 2.112021 2.479547 0.000000 10 H 2.134153 1.081255 1.804393 3.097504 0.000000 11 C 3.869033 3.829508 4.538909 4.617701 3.519089 12 H 3.685920 4.019127 4.826863 4.322791 3.901571 13 H 4.687619 4.543586 5.286361 5.536152 4.011768 14 C 3.608306 3.266222 3.706673 4.263445 3.068787 15 H 4.274013 3.611787 3.859881 4.966613 3.233286 16 H 3.145010 2.928844 3.208228 3.567016 3.098363 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 1.080997 1.804952 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125760 3.099611 2.523844 1.080997 0.000000 16 H 2.123931 2.515901 3.099612 1.082276 1.804952 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): 4.0404689 2.1672005 1.6078986 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 134.1382049164 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 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(RPM6) = 0.718455668155E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091629 0.000000112 -0.000086780 2 1 0.000007819 -0.000000063 -0.000018566 3 1 -0.000008725 -0.000000026 -0.000006412 4 6 -0.000290622 -0.000000687 0.000056899 5 1 -0.000039981 -0.000000041 0.000016092 6 6 -0.000291066 -0.000000347 0.000057284 7 6 -0.000091264 -0.000000482 -0.000087006 8 1 -0.000008751 -0.000000009 -0.000006382 9 1 -0.000040134 -0.000000099 0.000016220 10 1 0.000007969 0.000000084 -0.000018683 11 6 0.000362022 0.000000152 0.000033314 12 1 -0.000037686 0.000000861 0.000068677 13 1 0.000098812 0.000000675 -0.000063285 14 6 0.000362084 0.000001180 0.000033253 15 1 0.000098823 -0.000000323 -0.000063294 16 1 -0.000037671 -0.000000987 0.000068667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362084 RMS 0.000103733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007208866 Magnitude of analytic gradient = 0.0007186840 Magnitude of difference = 0.0000063719 Angle between gradients (degrees)= 0.4759 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765156034 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40452 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811956 -1.506647 0.645528 2 1 0 -0.211125 -1.117442 1.455963 3 1 0 -0.836610 -2.585971 0.614450 4 6 0 -1.457700 -0.736716 -0.234097 5 1 0 -2.048142 -1.188560 -1.037241 6 6 0 -1.460466 0.731536 -0.234106 7 6 0 -0.817309 1.503906 0.645277 8 1 0 -0.846032 2.583129 0.614189 9 1 0 -2.052881 1.181143 -1.037053 10 1 0 -0.214724 1.116977 1.455501 11 6 0 2.171685 -0.659944 -0.426459 12 1 0 1.521568 -1.255231 -1.056099 13 1 0 2.816805 -1.256984 0.204309 14 6 0 2.169287 0.667499 -0.426537 15 1 0 2.812245 1.266941 0.204159 16 1 0 1.517022 1.260358 -1.056248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081334 0.000000 3 H 1.080053 1.804426 0.000000 4 C 1.335485 2.134292 2.127330 0.000000 5 H 2.112119 3.097701 2.479647 1.094452 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 C 3.010558 2.810007 4.090039 2.490740 3.405171 8 H 4.090038 3.847846 5.169109 3.480675 4.289281 9 H 3.405171 3.858845 4.289280 2.162674 2.369708 10 H 2.810008 2.234422 3.847848 2.799269 3.858845 11 C 3.281490 3.070928 3.720607 3.635291 4.296444 12 H 2.898979 3.054777 3.181604 3.133781 3.570382 13 H 3.664003 3.279401 3.909203 4.328311 5.021339 14 C 3.842400 3.520821 4.550180 3.894084 4.648077 15 H 4.585022 4.048835 5.322350 4.736997 5.585152 16 H 3.997061 3.866734 4.808853 3.676032 4.325270 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 2.127330 1.080053 0.000000 9 H 1.094453 2.112120 2.479648 0.000000 10 H 2.134294 1.081335 1.804428 3.097703 0.000000 11 C 3.894321 3.842519 4.550504 4.648590 3.520535 12 H 3.676335 3.997232 4.809200 4.325849 3.866550 13 H 4.737243 4.585167 5.322673 5.585632 4.048622 14 C 3.635414 3.281481 3.720873 4.296890 3.070440 15 H 4.328371 3.663932 3.909408 5.021695 3.278854 16 H 3.133849 2.898897 3.181840 3.570834 3.054240 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 H 1.081899 1.807283 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126236 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515594 3.100879 1.083267 1.807283 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): 4.0525311 2.1422559 1.5922638 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 133.9977215053 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000403 0.000001 -0.000040 Rot= 1.000000 0.000001 -0.000336 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(RPM6) = 0.717733344665E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 -0.000098942 0.000029059 -0.000109565 2 1 -0.000007051 -0.000004084 -0.000036813 3 1 -0.000007796 0.000001850 -0.000006450 4 6 -0.000258732 -0.000025739 0.000076563 5 1 -0.000024133 0.000004839 0.000034676 6 6 -0.000259235 0.000025166 0.000077235 7 6 -0.000098536 -0.000029743 -0.000109971 8 1 -0.000007802 -0.000001911 -0.000006384 9 1 -0.000024070 -0.000005047 0.000035141 10 1 -0.000007136 0.000004151 -0.000037272 11 6 0.000340036 -0.000302491 0.000040379 12 1 0.000283252 0.000202623 0.000380907 13 1 -0.000226797 0.000206257 -0.000379782 14 6 0.000339074 0.000303734 0.000040304 15 1 -0.000226081 -0.000207188 -0.000379819 16 1 0.000283947 -0.000201474 0.000380849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380907 RMS 0.000184057 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511327766 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811914 -1.506645 0.645626 2 1 0 -0.211551 -1.117442 1.456356 3 1 0 -0.836536 -2.585970 0.614530 4 6 0 -1.457200 -0.736716 -0.234283 5 1 0 -2.047206 -1.188561 -1.037693 6 6 0 -1.459965 0.731538 -0.234292 7 6 0 -0.817268 1.503904 0.645376 8 1 0 -0.845957 2.583129 0.614268 9 1 0 -2.051941 1.181147 -1.037508 10 1 0 -0.215154 1.116975 1.455897 11 6 0 2.171178 -0.659946 -0.426384 12 1 0 1.520154 -1.255211 -1.053587 13 1 0 2.817220 -1.256970 0.201913 14 6 0 2.168779 0.667499 -0.426462 15 1 0 2.812659 1.266929 0.201764 16 1 0 1.515609 1.260334 -1.053736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080054 1.804399 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479579 1.094413 0.000000 6 C 2.490720 2.799206 3.480664 1.468256 2.162657 7 C 3.010554 2.809989 4.090036 2.490721 3.405119 8 H 4.090036 3.847831 5.169108 3.480664 4.289245 9 H 3.405118 3.858744 4.289244 2.162657 2.369713 10 H 2.809990 2.234419 3.847833 2.799206 3.858744 11 C 3.280998 3.071060 3.720137 3.634271 4.295102 12 H 2.896392 3.052474 3.179233 3.131252 3.568018 13 H 3.664674 3.281242 3.909786 4.328002 5.020353 14 C 3.841980 3.520936 4.549796 3.893132 4.646837 15 H 4.585549 4.050318 5.322766 4.736711 5.584261 16 H 3.995168 3.864901 4.807260 3.673868 4.323308 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 2.127310 1.080054 0.000000 9 H 1.094413 2.112034 2.479579 0.000000 10 H 2.134211 1.081296 1.804400 3.097575 0.000000 11 C 3.893369 3.842099 4.550120 4.647347 3.520654 12 H 3.674170 3.995339 4.807606 4.323883 3.864721 13 H 4.736956 4.585694 5.323088 5.584739 4.050109 14 C 3.634393 3.280989 3.720402 4.295543 3.070576 15 H 4.328060 3.664604 3.909990 5.020706 3.280699 16 H 3.131318 2.896312 3.179468 3.568465 3.051942 11 12 13 14 15 11 C 0.000000 12 H 1.082385 0.000000 13 H 1.081002 1.805177 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523903 1.081002 0.000000 16 H 2.123868 2.515549 3.099624 1.082385 1.805177 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): 4.0526852 2.1432163 1.5927732 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 134.0112755617 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 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(RPM6) = 0.717713792299E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086613 -0.000000075 -0.000084934 2 1 0.000007253 -0.000000114 -0.000017924 3 1 -0.000008162 -0.000000043 -0.000006385 4 6 -0.000275853 -0.000000702 0.000054608 5 1 -0.000037860 -0.000000031 0.000015503 6 6 -0.000276408 -0.000000276 0.000055088 7 6 -0.000086206 -0.000000278 -0.000085194 8 1 -0.000008198 0.000000010 -0.000006346 9 1 -0.000038047 -0.000000101 0.000015661 10 1 0.000007431 0.000000134 -0.000018066 11 6 0.000343252 -0.000000116 0.000033755 12 1 -0.000034378 0.000001019 0.000071060 13 1 0.000092394 0.000000841 -0.000065749 14 6 0.000343342 0.000001378 0.000033648 15 1 0.000092411 -0.000000512 -0.000065767 16 1 -0.000034358 -0.000001134 0.000071042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343342 RMS 0.000098787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006873064 Magnitude of analytic gradient = 0.0006844136 Magnitude of difference = 0.0000079334 Angle between gradients (degrees)= 0.6171 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821744471 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66572 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815658 -1.506657 0.641992 2 1 0 -0.207632 -1.117493 1.447112 3 1 0 -0.840741 -2.585999 0.611267 4 6 0 -1.469273 -0.736741 -0.231798 5 1 0 -2.067001 -1.188589 -1.029551 6 6 0 -1.472066 0.731520 -0.231784 7 6 0 -0.820993 1.503901 0.641729 8 1 0 -0.850184 2.583140 0.611028 9 1 0 -2.071848 1.181106 -1.029274 10 1 0 -0.211129 1.117036 1.446571 11 6 0 2.186152 -0.659910 -0.425078 12 1 0 1.505531 -1.255084 -1.021937 13 1 0 2.861954 -1.256933 0.172742 14 6 0 2.183758 0.667518 -0.425162 15 1 0 2.857403 1.267051 0.172581 16 1 0 1.500996 1.260158 -1.022099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081371 0.000000 3 H 1.080070 1.804431 0.000000 4 C 1.335474 2.134350 2.127337 0.000000 5 H 2.112127 3.097768 2.479667 1.094465 0.000000 6 C 2.490741 2.799345 3.480695 1.468264 2.162683 7 C 3.010563 2.810082 4.090061 2.490742 3.405174 8 H 4.090060 3.847934 5.169147 3.480695 4.289298 9 H 3.405174 3.858931 4.289297 2.162683 2.369699 10 H 2.810084 2.234532 3.847936 2.799346 3.858930 11 C 3.296435 3.073219 3.734422 3.661337 4.328302 12 H 2.867031 3.008332 3.153360 3.121291 3.573159 13 H 3.715830 3.326533 3.958367 4.381071 5.073931 14 C 3.855172 3.522843 4.561485 3.918414 4.677539 15 H 4.626573 4.087165 5.358610 4.785272 5.632499 16 H 3.973833 3.830096 4.790045 3.665335 4.327472 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 2.127337 1.080070 0.000000 9 H 1.094466 2.112128 2.479668 0.000000 10 H 2.134352 1.081373 1.804434 3.097771 0.000000 11 C 3.918673 3.855266 4.561823 4.678136 3.522437 12 H 3.665654 3.973978 4.790400 4.328131 3.829806 13 H 4.785532 4.626689 5.358939 5.633052 4.086834 14 C 3.661494 3.296410 3.734715 4.328845 3.072610 15 H 4.381165 3.715749 3.958602 5.074382 3.325875 16 H 3.121402 2.866944 3.153638 3.573725 3.007688 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807525 0.000000 14 C 1.327431 2.124273 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515246 3.100903 1.083383 1.807525 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): 4.0649574 2.1185819 1.5772711 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 133.8726041754 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000402 0.000001 -0.000043 Rot= 1.000000 0.000000 -0.000330 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(RPM6) = 0.717023215160E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-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 -0.000099274 0.000027810 -0.000102650 2 1 -0.000007827 -0.000003782 -0.000034132 3 1 -0.000007719 0.000001733 -0.000006125 4 6 -0.000243931 -0.000024750 0.000073223 5 1 -0.000022063 0.000004572 0.000032726 6 6 -0.000244524 0.000024313 0.000074052 7 6 -0.000098847 -0.000028561 -0.000103128 8 1 -0.000007730 -0.000001800 -0.000006040 9 1 -0.000021982 -0.000004805 0.000033299 10 1 -0.000007938 0.000003869 -0.000034690 11 6 0.000327042 -0.000305031 0.000037287 12 1 0.000306704 0.000203880 0.000366125 13 1 -0.000253061 0.000208357 -0.000366535 14 6 0.000326150 0.000306223 0.000037176 15 1 -0.000252368 -0.000209429 -0.000366610 16 1 0.000307368 -0.000202598 0.000366022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366610 RMS 0.000182887 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552813222 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815615 -1.506656 0.642103 2 1 0 -0.208091 -1.117494 1.447555 3 1 0 -0.840663 -2.585999 0.611354 4 6 0 -1.468736 -0.736741 -0.232006 5 1 0 -2.065995 -1.188589 -1.030057 6 6 0 -1.471527 0.731522 -0.231992 7 6 0 -0.820950 1.503900 0.641840 8 1 0 -0.850105 2.583140 0.611115 9 1 0 -2.070836 1.181110 -1.029784 10 1 0 -0.211594 1.117036 1.447016 11 6 0 2.185607 -0.659912 -0.424993 12 1 0 1.504103 -1.255067 -1.019247 13 1 0 2.862316 -1.256919 0.170175 14 6 0 2.183213 0.667518 -0.425077 15 1 0 2.857764 1.267037 0.170014 16 1 0 1.499568 1.260136 -1.019408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081335 0.000000 3 H 1.080071 1.804406 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799287 3.480684 1.468265 2.162667 7 C 3.010560 2.810067 4.090059 2.490723 3.405125 8 H 4.090059 3.847922 5.169147 3.480684 4.289263 9 H 3.405124 3.858835 4.289262 2.162667 2.369704 10 H 2.810068 2.234533 3.847924 2.799287 3.858834 11 C 3.295907 3.073371 3.733917 3.660242 4.326861 12 H 2.864344 3.005935 3.150899 3.118682 3.570733 13 H 3.716484 3.328443 3.958932 4.380678 5.072817 14 C 3.854721 3.522975 4.561073 3.917391 4.676206 15 H 4.627089 4.088712 5.359014 4.784908 5.631490 16 H 3.971879 3.828202 4.788404 3.663106 4.325460 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 2.127319 1.080071 0.000000 9 H 1.094428 2.112045 2.479601 0.000000 10 H 2.134273 1.081335 1.804408 3.097648 0.000000 11 C 3.917648 3.854816 4.561409 4.676798 3.522576 12 H 3.663424 3.972024 4.788758 4.326113 3.827916 13 H 4.785167 4.627206 5.359342 5.632040 4.088387 14 C 3.660396 3.295883 3.734210 4.327399 3.072768 15 H 4.380770 3.716405 3.959165 5.073263 3.327791 16 H 3.118791 2.864258 3.151176 3.571294 3.005296 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081007 1.805400 0.000000 14 C 1.327432 2.123808 2.125785 0.000000 15 H 2.125785 3.099637 2.523960 1.081007 0.000000 16 H 2.123808 2.515206 3.099638 1.082495 1.805400 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): 4.0650880 2.1195901 1.5778122 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 133.8866330618 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 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(RPM6) = 0.717003490117E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087667 -0.000000217 -0.000078182 2 1 0.000005714 -0.000000155 -0.000016482 3 1 -0.000008089 -0.000000054 -0.000005969 4 6 -0.000260822 -0.000000703 0.000052121 5 1 -0.000035239 -0.000000024 0.000014500 6 6 -0.000261501 -0.000000218 0.000052715 7 6 -0.000087211 -0.000000142 -0.000078477 8 1 -0.000008136 0.000000023 -0.000005919 9 1 -0.000035465 -0.000000098 0.000014694 10 1 0.000005925 0.000000169 -0.000016653 11 6 0.000330284 -0.000000391 0.000029490 12 1 -0.000028269 0.000001152 0.000070104 13 1 0.000084141 0.000001013 -0.000065651 14 6 0.000330412 0.000001606 0.000029313 15 1 0.000084165 -0.000000715 -0.000065679 16 1 -0.000028241 -0.000001245 0.000070074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330412 RMS 0.000094364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006570995 Magnitude of analytic gradient = 0.0006537726 Magnitude of difference = 0.0000090683 Angle between gradients (degrees)= 0.7374 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855789880 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92686 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819742 -1.506673 0.638653 2 1 0 -0.204996 -1.117563 1.438724 3 1 0 -0.845188 -2.586032 0.608217 4 6 0 -1.480821 -0.736767 -0.229495 5 1 0 -2.085408 -1.188618 -1.022077 6 6 0 -1.483648 0.731505 -0.229450 7 6 0 -0.825054 1.503900 0.638376 8 1 0 -0.854660 2.583155 0.608009 9 1 0 -2.090393 1.181071 -1.021683 10 1 0 -0.208366 1.117112 1.438080 11 6 0 2.200973 -0.659876 -0.423892 12 1 0 1.492056 -1.254947 -0.987098 13 1 0 2.905277 -1.256880 0.140043 14 6 0 2.198587 0.667539 -0.423986 15 1 0 2.900740 1.267152 0.139863 16 1 0 1.487537 1.259976 -0.987280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081403 0.000000 3 H 1.080088 1.804436 0.000000 4 C 1.335463 2.134406 2.127340 0.000000 5 H 2.112130 3.097828 2.479672 1.094477 0.000000 6 C 2.490746 2.799430 3.480714 1.468275 2.162693 7 C 3.010578 2.810178 4.090093 2.490746 3.405179 8 H 4.090092 3.848047 5.169196 3.480714 4.289311 9 H 3.405179 3.859022 4.289310 2.162694 2.369694 10 H 2.810180 2.234678 3.848050 2.799431 3.859022 11 C 3.312218 3.076931 3.748923 3.687724 4.360098 12 H 2.837401 2.963692 3.127223 3.111346 3.578250 13 H 3.766534 3.373393 4.006472 4.432261 5.124658 14 C 3.868683 3.526115 4.573372 3.943088 4.706977 15 H 4.667427 4.125470 5.394289 4.832203 5.678254 16 H 3.952409 3.795110 4.772735 3.656825 4.331599 6 7 8 9 10 6 C 0.000000 7 C 1.335463 0.000000 8 H 2.127339 1.080088 0.000000 9 H 1.094478 2.112132 2.479672 0.000000 10 H 2.134408 1.081405 1.804438 3.097831 0.000000 11 C 3.943372 3.868744 4.573726 4.707682 3.525555 12 H 3.657163 3.952518 4.773099 4.332358 3.794679 13 H 4.832480 4.667506 5.394626 5.678903 4.124986 14 C 3.687925 3.312176 3.749255 4.360769 3.076171 15 H 4.432400 3.766444 4.006751 5.125232 3.372598 16 H 3.111515 2.837310 3.127561 3.578965 2.962915 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081887 1.807663 0.000000 14 C 1.327417 2.124202 2.126247 0.000000 15 H 2.126248 3.100873 2.524035 1.081887 0.000000 16 H 2.124201 2.514928 3.100872 1.083455 1.807663 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): 4.0771800 2.0946272 1.5621497 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 133.7440928844 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000404 0.000001 -0.000048 Rot= 1.000000 0.000000 -0.000316 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(RPM6) = 0.716352679640E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 -0.000102754 0.000025151 -0.000090454 2 1 -0.000008589 -0.000003289 -0.000029944 3 1 -0.000007965 0.000001545 -0.000005471 4 6 -0.000228787 -0.000022463 0.000068235 5 1 -0.000020199 0.000004068 0.000029466 6 6 -0.000229491 0.000022171 0.000069256 7 6 -0.000102298 -0.000025994 -0.000091014 8 1 -0.000007984 -0.000001620 -0.000005364 9 1 -0.000020101 -0.000004329 0.000030165 10 1 -0.000008724 0.000003398 -0.000030618 11 6 0.000317011 -0.000294425 0.000030085 12 1 0.000315848 0.000196318 0.000335527 13 1 -0.000264647 0.000201402 -0.000337515 14 6 0.000316271 0.000295581 0.000029922 15 1 -0.000264025 -0.000202581 -0.000337641 16 1 0.000316435 -0.000194933 0.000335367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337641 RMS 0.000175962 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 = 0.000000876 at pt 26 Maximum DWI gradient std dev = 0.579938617 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819691 -1.506673 0.638762 2 1 0 -0.205446 -1.117566 1.439175 3 1 0 -0.845102 -2.586033 0.608299 4 6 0 -1.480280 -0.736766 -0.229712 5 1 0 -2.084402 -1.188618 -1.022601 6 6 0 -1.483105 0.731507 -0.229668 7 6 0 -0.825004 1.503900 0.638485 8 1 0 -0.854573 2.583157 0.608090 9 1 0 -2.089380 1.181075 -1.022213 10 1 0 -0.208823 1.117113 1.438536 11 6 0 2.200418 -0.659878 -0.423795 12 1 0 1.490651 -1.254934 -0.984295 13 1 0 2.905597 -1.256865 0.137378 14 6 0 2.198031 0.667538 -0.423889 15 1 0 2.901059 1.267138 0.137199 16 1 0 1.486132 1.259959 -0.984477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081371 0.000000 3 H 1.080089 1.804414 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097720 2.479611 1.094444 0.000000 6 C 2.490730 2.799379 3.480705 1.468276 2.162679 7 C 3.010577 2.810168 4.090094 2.490730 3.405135 8 H 4.090093 3.848041 5.169198 3.480705 4.289279 9 H 3.405133 3.858937 4.289278 2.162678 2.369698 10 H 2.810169 2.234682 3.848044 2.799379 3.858937 11 C 3.311668 3.077063 3.748397 3.686613 4.358649 12 H 2.834672 2.961220 3.124728 3.108750 3.575874 13 H 3.767169 3.375303 4.007018 4.431837 5.123505 14 C 3.868212 3.526231 4.572942 3.942049 4.705636 15 H 4.667930 4.127025 5.394681 4.831810 5.677209 16 H 3.950440 3.793172 4.771084 3.654611 4.329630 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 2.127322 1.080089 0.000000 9 H 1.094444 2.112056 2.479610 0.000000 10 H 2.134337 1.081372 1.804416 3.097721 0.000000 11 C 3.942332 3.868275 4.573295 4.706334 3.525679 12 H 3.654947 3.950549 4.771447 4.330381 3.792747 13 H 4.832086 4.668010 5.395018 5.677852 4.126548 14 C 3.686812 3.311628 3.748728 4.359313 3.076311 15 H 4.431974 3.767080 4.007296 5.124074 3.374515 16 H 3.108918 2.834583 3.125063 3.576581 2.960451 11 12 13 14 15 11 C 0.000000 12 H 1.082599 0.000000 13 H 1.081013 1.805610 0.000000 14 C 1.327418 2.123756 2.125794 0.000000 15 H 2.125794 3.099652 2.524007 1.081013 0.000000 16 H 2.123756 2.514897 3.099653 1.082600 1.805610 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): 4.0773003 2.0956360 1.5626940 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 133.7580177862 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 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(RPM6) = 0.716334458879E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092692 -0.000000300 -0.000067343 2 1 0.000003484 -0.000000178 -0.000014358 3 1 -0.000008340 -0.000000060 -0.000005218 4 6 -0.000244496 -0.000000675 0.000049053 5 1 -0.000032124 -0.000000023 0.000013090 6 6 -0.000245330 -0.000000183 0.000049790 7 6 -0.000092168 -0.000000082 -0.000067681 8 1 -0.000008401 0.000000026 -0.000005154 9 1 -0.000032399 -0.000000088 0.000013329 10 1 0.000003737 0.000000183 -0.000014566 11 6 0.000320079 -0.000000587 0.000021655 12 1 -0.000020539 0.000001206 0.000065845 13 1 0.000074697 0.000001124 -0.000062788 14 6 0.000320264 0.000001767 0.000021381 15 1 0.000074730 -0.000000860 -0.000062832 16 1 -0.000020502 -0.000001270 0.000065798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320264 RMS 0.000089981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006266809 Magnitude of analytic gradient = 0.0006234083 Magnitude of difference = 0.0000093240 Angle between gradients (degrees)= 0.8003 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001178 at pt 96 Maximum DWI gradient std dev = 0.872909615 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18793 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824440 -1.506691 0.635660 2 1 0 -0.203603 -1.117647 1.431080 3 1 0 -0.850175 -2.586069 0.605443 4 6 0 -1.492401 -0.736793 -0.227191 5 1 0 -2.103259 -1.188648 -1.014963 6 6 0 -1.495275 0.731491 -0.227105 7 6 0 -0.829723 1.503899 0.635365 8 1 0 -0.859688 2.583171 0.605278 9 1 0 -2.108428 1.181041 -1.014415 10 1 0 -0.206806 1.117195 1.430303 11 6 0 2.216437 -0.659841 -0.423046 12 1 0 1.481927 -1.254828 -0.952596 13 1 0 2.946550 -1.256822 0.106957 14 6 0 2.214061 0.667561 -0.423157 15 1 0 2.942033 1.267241 0.106746 16 1 0 1.477430 1.259826 -0.952811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 H 1.080107 1.804438 0.000000 4 C 1.335450 2.134459 2.127335 0.000000 5 H 2.112128 3.097880 2.479662 1.094488 0.000000 6 C 2.490752 2.799519 3.480732 1.468287 2.162706 7 C 3.010595 2.810284 4.090129 2.490752 3.405185 8 H 4.090127 3.848175 5.169249 3.480732 4.289320 9 H 3.405184 3.859115 4.289319 2.162706 2.369695 10 H 2.810286 2.234844 3.848179 2.799520 3.859115 11 C 3.329407 3.082850 3.764606 3.714803 4.392013 12 H 2.811640 2.922626 3.104575 3.105028 3.586339 13 H 3.816061 3.419961 4.053456 4.481781 5.173386 14 C 3.883421 3.531326 4.586248 3.968435 4.736560 15 H 4.707522 4.163721 5.429322 4.877691 5.722289 16 H 3.933886 3.763135 4.757815 3.651425 4.338228 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 2.127335 1.080107 0.000000 9 H 1.094490 2.112131 2.479662 0.000000 10 H 2.134461 1.081431 1.804441 3.097884 0.000000 11 C 3.968753 3.883439 4.586625 4.737406 3.530562 12 H 3.651784 3.933944 4.758189 4.339115 3.762515 13 H 4.877990 4.707550 5.429670 5.723062 4.163034 14 C 3.715064 3.329348 3.764994 4.392853 3.081896 15 H 4.481984 3.815965 4.053800 5.174126 3.418991 16 H 3.105280 2.811553 3.104997 3.587252 2.921682 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081829 1.807699 0.000000 14 C 1.327404 2.124124 2.126219 0.000000 15 H 2.126220 3.100797 2.524066 1.081830 0.000000 16 H 2.124124 2.514657 3.100796 1.083484 1.807699 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): 4.0888354 2.0699145 1.5466824 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 133.6072418355 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000407 0.000001 -0.000052 Rot= 1.000000 0.000000 -0.000295 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(RPM6) = 0.715730234456E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 -0.000106938 0.000021496 -0.000074812 2 1 -0.000009138 -0.000002683 -0.000024854 3 1 -0.000008322 0.000001319 -0.000004594 4 6 -0.000212477 -0.000019219 0.000061648 5 1 -0.000018462 0.000003401 0.000025263 6 6 -0.000213326 0.000019096 0.000062915 7 6 -0.000106432 -0.000022455 -0.000075480 8 1 -0.000008350 -0.000001402 -0.000004459 9 1 -0.000018349 -0.000003699 0.000026118 10 1 -0.000009296 0.000002820 -0.000025670 11 6 0.000306519 -0.000272534 0.000020413 12 1 0.000309608 0.000181338 0.000294260 13 1 -0.000260808 0.000186543 -0.000297380 14 6 0.000306015 0.000273659 0.000020179 15 1 -0.000260309 -0.000187803 -0.000297575 16 1 0.000310065 -0.000179877 0.000294026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310065 RMS 0.000163843 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587856556 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824379 -1.506692 0.635755 2 1 0 -0.204009 -1.117652 1.431505 3 1 0 -0.850081 -2.586071 0.605508 4 6 0 -1.491887 -0.736793 -0.227405 5 1 0 -2.102315 -1.188648 -1.015471 6 6 0 -1.494759 0.731492 -0.227321 7 6 0 -0.829664 1.503900 0.635460 8 1 0 -0.859592 2.583174 0.605342 9 1 0 -2.107474 1.181044 -1.014929 10 1 0 -0.207220 1.117199 1.430733 11 6 0 2.215897 -0.659842 -0.422938 12 1 0 1.480575 -1.254818 -0.949747 13 1 0 2.946848 -1.256808 0.104267 14 6 0 2.213521 0.667560 -0.423048 15 1 0 2.942331 1.267227 0.104056 16 1 0 1.476078 1.259813 -0.949962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081402 0.000000 3 H 1.080108 1.804421 0.000000 4 C 1.335424 2.134400 2.127320 0.000000 5 H 2.112065 3.097789 2.479608 1.094460 0.000000 6 C 2.490738 2.799477 3.480724 1.468287 2.162693 7 C 3.010597 2.810279 4.090132 2.490739 3.405147 8 H 4.090131 3.848174 5.169253 3.480724 4.289293 9 H 3.405146 3.859044 4.289291 2.162693 2.369698 10 H 2.810281 2.234853 3.848178 2.799477 3.859044 11 C 3.328853 3.082935 3.764077 3.713733 4.390636 12 H 2.808927 2.920102 3.102098 3.102524 3.584104 13 H 3.816683 3.421815 4.053992 4.481382 5.172282 14 C 3.882946 3.531402 4.585815 3.967434 4.735284 15 H 4.708018 4.165239 5.429709 4.877319 5.721286 16 H 3.931940 3.761172 4.756189 3.649293 4.336376 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127320 1.080108 0.000000 9 H 1.094461 2.112065 2.479608 0.000000 10 H 2.134401 1.081403 1.804423 3.097790 0.000000 11 C 3.967750 3.882966 4.586190 4.736122 3.530646 12 H 3.649649 3.931999 4.756560 4.337254 3.760559 13 H 4.877618 4.708048 5.430057 5.722053 4.164561 14 C 3.713991 3.328795 3.764463 4.391468 3.081991 15 H 4.481582 3.816588 4.054333 5.173015 3.420855 16 H 3.102774 2.808841 3.102517 3.585007 2.919168 11 12 13 14 15 11 C 0.000000 12 H 1.082692 0.000000 13 H 1.081019 1.805798 0.000000 14 C 1.327404 2.123714 2.125800 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123714 2.514636 3.099669 1.082693 1.805798 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): 4.0889581 2.0708788 1.5472028 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 133.6205296056 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 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(RPM6) = 0.715714709657E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098974 -0.000000313 -0.000054064 2 1 0.000000966 -0.000000180 -0.000011816 3 1 -0.000008702 -0.000000058 -0.000004254 4 6 -0.000226247 -0.000000620 0.000045155 5 1 -0.000028630 -0.000000026 0.000011367 6 6 -0.000227282 -0.000000170 0.000046077 7 6 -0.000098350 -0.000000105 -0.000054459 8 1 -0.000008779 0.000000022 -0.000004173 9 1 -0.000028968 -0.000000072 0.000011663 10 1 0.000001275 0.000000173 -0.000012070 11 6 0.000309354 -0.000000688 0.000012102 12 1 -0.000012647 0.000001183 0.000059220 13 1 0.000064962 0.000001158 -0.000057766 14 6 0.000309613 0.000001839 0.000011698 15 1 0.000065008 -0.000000930 -0.000057831 16 1 -0.000012598 -0.000001216 0.000059151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309613 RMS 0.000085278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005936129 Magnitude of analytic gradient = 0.0005908203 Magnitude of difference = 0.0000087822 Angle between gradients (degrees)= 0.8056 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001020 at pt 96 Maximum DWI gradient std dev = 0.869107499 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44892 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829884 -1.506710 0.633126 2 1 0 -0.203706 -1.117737 1.424408 3 1 0 -0.855831 -2.586105 0.603056 4 6 0 -1.503998 -0.736819 -0.224914 5 1 0 -2.120408 -1.188680 -1.008360 6 6 0 -1.506935 0.731477 -0.224772 7 6 0 -0.835129 1.503894 0.632807 8 1 0 -0.865400 2.583183 0.602951 9 1 0 -2.125825 1.181017 -1.007600 10 1 0 -0.206683 1.117277 1.423449 11 6 0 2.232661 -0.659804 -0.422631 12 1 0 1.475392 -1.254728 -0.919166 13 1 0 2.985737 -1.256759 0.074076 14 6 0 2.230302 0.667585 -0.422767 15 1 0 2.981251 1.267316 0.073816 16 1 0 1.470929 1.259710 -0.919433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081447 0.000000 3 H 1.080126 1.804437 0.000000 4 C 1.335437 2.134507 2.127325 0.000000 5 H 2.112124 3.097925 2.479640 1.094498 0.000000 6 C 2.490756 2.799605 3.480745 1.468299 2.162720 7 C 3.010608 2.810387 4.090160 2.490756 3.405191 8 H 4.090158 3.848303 5.169297 3.480744 4.289326 9 H 3.405190 3.859206 4.289324 2.162721 2.369703 10 H 2.810391 2.235015 3.848308 2.799607 3.859207 11 C 3.348291 3.091462 3.781726 3.742679 4.424025 12 H 2.790591 2.886256 3.086150 3.102737 3.597512 13 H 3.864450 3.466305 4.099344 4.529619 5.220059 14 C 3.899642 3.538902 4.600329 3.994558 4.766269 15 H 4.746873 4.201968 5.463712 4.921713 5.764543 16 H 3.918833 3.735003 4.745743 3.649476 4.347439 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 2.127324 1.080126 0.000000 9 H 1.094500 2.112127 2.479640 0.000000 10 H 2.134510 1.081450 1.804441 3.097930 0.000000 11 C 3.994921 3.899599 4.600735 4.767306 3.537856 12 H 3.649858 3.918816 4.746125 4.348498 3.734116 13 H 4.922041 4.746830 5.464075 5.765486 4.200999 14 C 3.743024 3.348211 3.782193 4.425097 3.090248 15 H 4.529912 3.864350 4.099783 5.221028 3.465104 16 H 3.103105 2.790516 3.086692 3.598695 2.885094 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081756 1.807671 0.000000 14 C 1.327392 2.124050 2.126178 0.000000 15 H 2.126180 3.100699 2.524079 1.081757 0.000000 16 H 2.124049 2.514442 3.100696 1.083483 1.807671 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): 4.0996378 2.0442830 1.5308088 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 133.4595379697 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000409 0.000001 -0.000056 Rot= 1.000000 0.000000 -0.000270 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(RPM6) = 0.715160929529E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 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=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000109515 0.000017257 -0.000057973 2 1 -0.000009297 -0.000002042 -0.000019476 3 1 -0.000008583 0.000001071 -0.000003636 4 6 -0.000194722 -0.000015407 0.000053744 5 1 -0.000016833 0.000002654 0.000020564 6 6 -0.000195774 0.000015480 0.000055335 7 6 -0.000108919 -0.000018357 -0.000058789 8 1 -0.000008624 -0.000001162 -0.000003466 9 1 -0.000016714 -0.000002997 0.000021616 10 1 -0.000009470 0.000002211 -0.000020472 11 6 0.000292804 -0.000245252 0.000010379 12 1 0.000292905 0.000162989 0.000250533 13 1 -0.000246696 0.000167781 -0.000254167 14 6 0.000292611 0.000246347 0.000010052 15 1 -0.000246365 -0.000169119 -0.000254450 16 1 0.000293190 -0.000161454 0.000250206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293190 RMS 0.000149054 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573614052 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829816 -1.506712 0.633200 2 1 0 -0.204049 -1.117744 1.424782 3 1 0 -0.855732 -2.586108 0.603101 4 6 0 -1.503534 -0.736819 -0.225114 5 1 0 -2.119568 -1.188679 -1.008826 6 6 0 -1.506468 0.731478 -0.224974 7 6 0 -0.835063 1.503897 0.632882 8 1 0 -0.865298 2.583186 0.602994 9 1 0 -2.124973 1.181019 -1.008073 10 1 0 -0.207037 1.117282 1.423831 11 6 0 2.232159 -0.659805 -0.422515 12 1 0 1.474138 -1.254722 -0.916349 13 1 0 2.986012 -1.256747 0.071434 14 6 0 2.229800 0.667585 -0.422651 15 1 0 2.981527 1.267304 0.071174 16 1 0 1.469675 1.259702 -0.916617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081426 0.000000 3 H 1.080127 1.804424 0.000000 4 C 1.335416 2.134461 2.127312 0.000000 5 H 2.112073 3.097853 2.479596 1.094477 0.000000 6 C 2.490746 2.799574 3.480739 1.468300 2.162710 7 C 3.010613 2.810388 4.090165 2.490746 3.405161 8 H 4.090164 3.848307 5.169303 3.480739 4.289303 9 H 3.405159 3.859151 4.289301 2.162710 2.369705 10 H 2.810390 2.235028 3.848312 2.799574 3.859151 11 C 3.347757 3.091492 3.781217 3.741698 4.422781 12 H 2.787975 2.883743 3.083766 3.100413 3.595502 13 H 3.865049 3.468049 4.099862 4.529271 5.219056 14 C 3.899184 3.538931 4.599912 3.993639 4.765115 15 H 4.747354 4.203403 5.464090 4.921389 5.763629 16 H 3.916968 3.733062 4.744188 3.647498 4.345773 6 7 8 9 10 6 C 0.000000 7 C 1.335416 0.000000 8 H 2.127312 1.080127 0.000000 9 H 1.094477 2.112073 2.479595 0.000000 10 H 2.134461 1.081428 1.804427 3.097854 0.000000 11 C 3.993999 3.899143 4.600316 4.766142 3.537896 12 H 3.647877 3.916951 4.744566 4.346821 3.732184 13 H 4.921715 4.747314 5.464452 5.764565 4.202446 14 C 3.742040 3.347679 3.781681 4.423842 3.090291 15 H 4.529560 3.864951 4.100298 5.220015 3.466861 16 H 3.100777 2.787901 3.084303 3.596672 2.882593 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805958 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099684 2.524055 1.081027 0.000000 16 H 2.123683 2.514429 3.099684 1.082772 1.805958 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): 4.0997680 2.0451633 1.5312828 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 133.4717648831 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 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(RPM6) = 0.715148355517E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103894 -0.000000273 -0.000040348 2 1 -0.000001431 -0.000000165 -0.000009179 3 1 -0.000008968 -0.000000051 -0.000003233 4 6 -0.000206023 -0.000000548 0.000040404 5 1 -0.000024945 -0.000000030 0.000009486 6 6 -0.000207331 -0.000000169 0.000041576 7 6 -0.000103118 -0.000000183 -0.000040827 8 1 -0.000009066 0.000000012 -0.000003127 9 1 -0.000025373 -0.000000053 0.000009860 10 1 -0.000001042 0.000000146 -0.000009498 11 6 0.000295449 -0.000000676 0.000002848 12 1 -0.000005892 0.000001088 0.000051646 13 1 0.000055798 0.000001103 -0.000051670 14 6 0.000295804 0.000001799 0.000002276 15 1 0.000055860 -0.000000910 -0.000051762 16 1 -0.000005827 -0.000001092 0.000051549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295804 RMS 0.000079989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005562817 Magnitude of analytic gradient = 0.0005541811 Magnitude of difference = 0.0000076909 Angle between gradients (degrees)= 0.7635 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000832 at pt 120 Maximum DWI gradient std dev = 0.854669322 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70991 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836096 -1.506725 0.631107 2 1 0 -0.205396 -1.117827 1.418842 3 1 0 -0.862174 -2.586138 0.601113 4 6 0 -1.515544 -0.736846 -0.222703 5 1 0 -2.136704 -1.188714 -1.002397 6 6 0 -1.518572 0.731462 -0.222481 7 6 0 -0.841288 1.503882 0.630756 8 1 0 -0.871823 2.583187 0.601094 9 1 0 -2.142472 1.180999 -1.001337 10 1 0 -0.208053 1.117349 1.417628 11 6 0 2.249604 -0.659766 -0.422667 12 1 0 1.472229 -1.254645 -0.887125 13 1 0 3.022960 -1.256693 0.041706 14 6 0 2.247270 0.667613 -0.422844 15 1 0 3.018522 1.267381 0.041369 16 1 0 1.467816 1.259629 -0.887471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.080144 1.804432 0.000000 4 C 1.335424 2.134551 2.127310 0.000000 5 H 2.112120 3.097964 2.479610 1.094508 0.000000 6 C 2.490757 2.799687 3.480752 1.468311 2.162738 7 C 3.010612 2.810480 4.090181 2.490758 3.405197 8 H 4.090178 3.848421 5.169334 3.480752 4.289329 9 H 3.405195 3.859292 4.289327 2.162739 2.369720 10 H 2.810484 2.235179 3.848427 2.799689 3.859293 11 C 3.368876 3.102902 3.800289 3.771242 4.455959 12 H 2.774335 2.854930 3.071996 3.104249 3.611376 13 H 3.911805 3.512558 4.144228 4.575824 5.264684 14 C 3.917360 3.548968 4.615628 4.021360 4.795942 15 H 4.785555 4.240318 5.497520 4.964314 5.805016 16 H 3.907276 3.710933 4.736524 3.650790 4.358917 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 2.127309 1.080144 0.000000 9 H 1.094510 2.112123 2.479610 0.000000 10 H 2.134555 1.081462 1.804438 3.097970 0.000000 11 C 4.021783 3.917229 4.616074 4.797250 3.547521 12 H 3.651200 3.907146 4.736911 4.360215 3.709662 13 H 4.964681 4.785411 5.497901 5.806201 4.238948 14 C 3.771709 3.368770 3.800870 4.457360 3.101324 15 H 4.576248 3.911706 4.144806 5.265982 3.511038 16 H 3.104784 2.774281 3.072709 3.612939 2.853465 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081685 1.807621 0.000000 14 C 1.327381 2.123987 2.126135 0.000000 15 H 2.126138 3.100603 2.524077 1.081686 0.000000 16 H 2.123985 2.514278 3.100599 1.083471 1.807621 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): 4.1094271 2.0178506 1.5146015 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 133.3009649694 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000407 0.000001 -0.000057 Rot= 1.000000 0.000000 -0.000243 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(RPM6) = 0.714646021714E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 -0.000109140 0.000012985 -0.000042044 2 1 -0.000009078 -0.000001442 -0.000014388 3 1 -0.000008614 0.000000822 -0.000002731 4 6 -0.000175600 -0.000011548 0.000045123 5 1 -0.000015228 0.000001922 0.000015891 6 6 -0.000176957 0.000011860 0.000047177 7 6 -0.000108388 -0.000014263 -0.000043079 8 1 -0.000008672 -0.000000926 -0.000002513 9 1 -0.000015113 -0.000002324 0.000017212 10 1 -0.000009256 0.000001654 -0.000015630 11 6 0.000274547 -0.000218589 0.000001787 12 1 0.000272538 0.000145293 0.000210916 13 1 -0.000229259 0.000149285 -0.000214560 14 6 0.000274748 0.000219652 0.000001324 15 1 -0.000229137 -0.000150744 -0.000214957 16 1 0.000272610 -0.000143637 0.000210471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274748 RMS 0.000134201 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 = 0.000000515 at pt 128 Maximum DWI gradient std dev = 0.542203336 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836024 -1.506729 0.631164 2 1 0 -0.205677 -1.117836 1.419164 3 1 0 -0.862075 -2.586142 0.601140 4 6 0 -1.515136 -0.736845 -0.222885 5 1 0 -2.135976 -1.188713 -1.002813 6 6 0 -1.518160 0.731463 -0.222666 7 6 0 -0.841218 1.503885 0.630814 8 1 0 -0.871720 2.583191 0.601119 9 1 0 -2.141729 1.181000 -1.001762 10 1 0 -0.208348 1.117357 1.417958 11 6 0 2.249151 -0.659767 -0.422550 12 1 0 1.471103 -1.254642 -0.884396 13 1 0 3.023202 -1.256683 0.039158 14 6 0 2.246817 0.667612 -0.422727 15 1 0 3.018764 1.267369 0.038822 16 1 0 1.466690 1.259625 -0.884743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081443 0.000000 3 H 1.080145 1.804424 0.000000 4 C 1.335407 2.134517 2.127300 0.000000 5 H 2.112081 3.097910 2.479575 1.094492 0.000000 6 C 2.490750 2.799665 3.480748 1.468312 2.162730 7 C 3.010618 2.810486 4.090188 2.490751 3.405175 8 H 4.090186 3.848430 5.169342 3.480748 4.289312 9 H 3.405172 3.859252 4.289309 2.162730 2.369721 10 H 2.810489 2.235195 3.848436 2.799666 3.859253 11 C 3.368376 3.102888 3.799814 3.770366 4.454865 12 H 2.771877 2.852489 3.069760 3.102149 3.609624 13 H 3.912367 3.514165 4.144715 4.575523 5.263785 14 C 3.916931 3.548959 4.615239 4.020538 4.794925 15 H 4.786009 4.241647 5.497878 4.964032 5.804195 16 H 3.905531 3.709059 4.735073 3.649004 4.357464 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 2.127299 1.080145 0.000000 9 H 1.094492 2.112081 2.479574 0.000000 10 H 2.134518 1.081446 1.804427 3.097912 0.000000 11 C 4.020958 3.916803 4.615681 4.796221 3.547526 12 H 3.649409 3.905401 4.735455 4.358748 3.707798 13 H 4.964398 4.785869 5.498259 5.805371 4.240291 14 C 3.770828 3.368272 3.800392 4.456252 3.101326 15 H 4.575942 3.912270 4.145291 5.265070 3.512659 16 H 3.102680 2.771825 3.070468 3.611171 2.851039 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123660 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123660 2.514271 3.099699 1.082837 1.806092 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): 4.1095607 2.0186328 1.5150216 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 133.3119845822 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 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(RPM6) = 0.714635952172E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105792 -0.000000219 -0.000027817 2 1 -0.000003425 -0.000000144 -0.000006713 3 1 -0.000008997 -0.000000042 -0.000002293 4 6 -0.000184287 -0.000000475 0.000034990 5 1 -0.000021263 -0.000000032 0.000007601 6 6 -0.000185987 -0.000000165 0.000036522 7 6 -0.000104779 -0.000000279 -0.000028430 8 1 -0.000009124 0.000000000 -0.000002153 9 1 -0.000021820 -0.000000035 0.000008088 10 1 -0.000002917 0.000000113 -0.000007127 11 6 0.000277123 -0.000000597 -0.000004639 12 1 -0.000000907 0.000000966 0.000044427 13 1 0.000047651 0.000000999 -0.000045594 14 6 0.000277612 0.000001691 -0.000005434 15 1 0.000047734 -0.000000836 -0.000045722 16 1 -0.000000821 -0.000000943 0.000044293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277612 RMS 0.000073991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005140950 Magnitude of analytic gradient = 0.0005126253 Magnitude of difference = 0.0000065094 Angle between gradients (degrees)= 0.7078 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847844193 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97094 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843021 -1.506739 0.629616 2 1 0 -0.208652 -1.117918 1.414445 3 1 0 -0.869144 -2.586168 0.599620 4 6 0 -1.526942 -0.736872 -0.220606 5 1 0 -2.152007 -1.188749 -0.997181 6 6 0 -1.530102 0.731448 -0.220265 7 6 0 -0.848133 1.503861 0.629217 8 1 0 -0.878909 2.583181 0.599731 9 1 0 -2.158295 1.180988 -0.995676 10 1 0 -0.210836 1.117410 1.412851 11 6 0 2.267121 -0.659726 -0.423124 12 1 0 1.471904 -1.254572 -0.856350 13 1 0 3.058449 -1.256626 0.009813 14 6 0 2.264826 0.667644 -0.423363 15 1 0 3.054085 1.267437 0.009359 16 1 0 1.467568 1.259578 -0.856819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080161 1.804424 0.000000 4 C 1.335411 2.134591 2.127291 0.000000 5 H 2.112115 3.097998 2.479575 1.094517 0.000000 6 C 2.490755 2.799762 3.480755 1.468323 2.162758 7 C 3.010605 2.810560 4.090190 2.490756 3.405203 8 H 4.090187 3.848525 5.169359 3.480754 4.289331 9 H 3.405201 3.859373 4.289329 2.162759 2.369746 10 H 2.810565 2.235330 3.848533 2.799764 3.859374 11 C 3.390970 3.117058 3.820124 3.800248 4.487550 12 H 2.762347 2.828330 3.061618 3.108901 3.627244 13 H 3.958305 3.558958 4.188262 4.620503 5.307306 14 C 3.936423 3.561442 4.632015 4.048615 4.825337 15 H 4.823713 4.278976 5.530859 5.005592 5.843746 16 H 3.898823 3.690643 4.729821 3.654815 4.372108 6 7 8 9 10 6 C 0.000000 7 C 1.335412 0.000000 8 H 2.127290 1.080161 0.000000 9 H 1.094520 2.112119 2.479576 0.000000 10 H 2.134596 1.081469 1.804431 3.098006 0.000000 11 C 4.049126 3.936158 4.632515 4.827044 3.559395 12 H 3.655259 3.898517 4.730206 4.373752 3.688792 13 H 5.006014 4.823416 5.531267 5.845288 4.277007 14 C 3.800895 3.390826 3.820874 4.489439 3.114944 15 H 4.621124 3.958210 4.189054 5.309094 3.556966 16 H 3.109686 2.762327 3.062584 3.629372 2.826421 11 12 13 14 15 11 C 0.000000 12 H 1.083465 0.000000 13 H 1.081630 1.807586 0.000000 14 C 1.327372 2.123939 2.126099 0.000000 15 H 2.126102 3.100528 2.524067 1.081633 0.000000 16 H 2.123937 2.514154 3.100523 1.083463 1.807585 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): 4.1181625 1.9909023 1.4982084 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 133.1332955764 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000401 0.000001 -0.000055 Rot= 1.000000 0.000000 -0.000219 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(RPM6) = 0.714184495655E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 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=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-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 -0.000105616 0.000009064 -0.000028233 2 1 -0.000008586 -0.000000926 -0.000009903 3 1 -0.000008374 0.000000592 -0.000001960 4 6 -0.000155496 -0.000008017 0.000036365 5 1 -0.000013581 0.000001267 0.000011590 6 6 -0.000157333 0.000008630 0.000039097 7 6 -0.000104597 -0.000010583 -0.000029602 8 1 -0.000008461 -0.000000710 -0.000001673 9 1 -0.000013494 -0.000001749 0.000013288 10 1 -0.000008749 0.000001193 -0.000011488 11 6 0.000251997 -0.000197148 -0.000004473 12 1 0.000254932 0.000131267 0.000179012 13 1 -0.000214970 0.000134280 -0.000182368 14 6 0.000252726 0.000198187 -0.000005129 15 1 -0.000215122 -0.000135968 -0.000182921 16 1 0.000254723 -0.000129377 0.000178399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254932 RMS 0.000121287 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 = 0.000000431 at pt 36 Maximum DWI gradient std dev = 0.579916128 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842947 -1.506743 0.629660 2 1 0 -0.208883 -1.117928 1.414725 3 1 0 -0.869047 -2.586173 0.599636 4 6 0 -1.526580 -0.736871 -0.220773 5 1 0 -2.151370 -1.188747 -0.997554 6 6 0 -1.529734 0.731449 -0.220435 7 6 0 -0.848062 1.503866 0.629263 8 1 0 -0.878808 2.583187 0.599744 9 1 0 -2.157637 1.180989 -0.996062 10 1 0 -0.211086 1.117419 1.413143 11 6 0 2.266709 -0.659727 -0.423010 12 1 0 1.470902 -1.254570 -0.853713 13 1 0 3.058646 -1.256619 0.007358 14 6 0 2.264414 0.667643 -0.423249 15 1 0 3.054282 1.267426 0.006903 16 1 0 1.466566 1.259577 -0.854183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080162 1.804419 0.000000 4 C 1.335399 2.134568 2.127284 0.000000 5 H 2.112088 3.097961 2.479549 1.094507 0.000000 6 C 2.490751 2.799749 3.480752 1.468324 2.162753 7 C 3.010613 2.810570 4.090199 2.490752 3.405189 8 H 4.090196 3.848538 5.169368 3.480752 4.289319 9 H 3.405185 3.859347 4.289315 2.162752 2.369745 10 H 2.810573 2.235349 3.848545 2.799750 3.859348 11 C 3.390503 3.117013 3.819681 3.799459 4.486578 12 H 2.760052 2.825980 3.059535 3.107012 3.625725 13 H 3.958819 3.560430 4.188708 4.620224 5.306479 14 C 3.936021 3.561405 4.631651 4.047874 4.824433 15 H 4.824130 4.280201 5.531190 5.005330 5.842990 16 H 3.897200 3.688849 4.728475 3.653209 4.370847 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 2.127282 1.080162 0.000000 9 H 1.094507 2.112088 2.479548 0.000000 10 H 2.134569 1.081457 1.804424 3.097963 0.000000 11 C 4.048381 3.935761 4.632147 4.826123 3.559378 12 H 3.653647 3.896894 4.728853 4.372472 3.687012 13 H 5.005751 4.823838 5.531598 5.844518 4.278252 14 C 3.800100 3.390362 3.820427 4.488449 3.114921 15 H 4.620839 3.958728 4.189496 5.308249 3.558460 16 H 3.107792 2.760035 3.060494 3.627830 2.824092 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.081046 1.806205 0.000000 14 C 1.327373 2.123644 2.125797 0.000000 15 H 2.125797 3.099712 2.524049 1.081046 0.000000 16 H 2.123645 2.514151 3.099713 1.082890 1.806204 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): 4.1182921 1.9916010 1.4985838 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 133.1432724424 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 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(RPM6) = 0.714176188414E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104314 -0.000000188 -0.000017236 2 1 -0.000004931 -0.000000128 -0.000004542 3 1 -0.000008753 -0.000000036 -0.000001506 4 6 -0.000161734 -0.000000406 0.000029182 5 1 -0.000017709 -0.000000031 0.000005806 6 6 -0.000164026 -0.000000160 0.000031252 7 6 -0.000102930 -0.000000362 -0.000018062 8 1 -0.000008923 -0.000000010 -0.000001317 9 1 -0.000018461 -0.000000021 0.000006462 10 1 -0.000004243 0.000000083 -0.000005100 11 6 0.000254663 -0.000000517 -0.000009819 12 1 0.000002355 0.000000867 0.000038264 13 1 0.000040534 0.000000899 -0.000040178 14 6 0.000255351 0.000001594 -0.000010926 15 1 0.000040647 -0.000000767 -0.000040357 16 1 0.000002474 -0.000000816 0.000038078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255351 RMS 0.000067347 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004676317 Magnitude of analytic gradient = 0.0004665963 Magnitude of difference = 0.0000056022 Angle between gradients (degrees)= 0.6753 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 128 Maximum DWI gradient std dev = 0.860217929 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23203 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850583 -1.506753 0.628644 2 1 0 -0.213438 -1.118013 1.411262 3 1 0 -0.876648 -2.586197 0.598554 4 6 0 -1.538083 -0.736897 -0.218678 5 1 0 -2.166164 -1.188782 -0.992825 6 6 0 -1.541449 0.731434 -0.218152 7 6 0 -0.855569 1.503832 0.628170 8 1 0 -0.886592 2.583167 0.598865 9 1 0 -2.173260 1.180984 -0.990626 10 1 0 -0.214883 1.117457 1.409076 11 6 0 2.285035 -0.659683 -0.423942 12 1 0 1.473803 -1.254500 -0.826434 13 1 0 3.092453 -1.256564 -0.021871 14 6 0 2.282803 0.667681 -0.424280 15 1 0 3.088208 1.267484 -0.022513 16 1 0 1.469590 1.259557 -0.827099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081463 0.000000 3 H 1.080178 1.804413 0.000000 4 C 1.335399 2.134628 2.127270 0.000000 5 H 2.112113 3.098028 2.479538 1.094527 0.000000 6 C 2.490751 2.799832 3.480754 1.468335 2.162780 7 C 3.010589 2.810629 4.090191 2.490752 3.405210 8 H 4.090187 3.848618 5.169374 3.480753 4.289333 9 H 3.405208 3.859450 4.289330 2.162781 2.369778 10 H 2.810635 2.235472 3.848628 2.799834 3.859451 11 C 3.414317 3.133753 3.840989 3.829403 4.518489 12 H 2.753843 2.805832 3.054280 3.115885 3.644361 13 H 4.004159 3.605826 4.231621 4.663760 5.347934 14 C 3.956629 3.576190 4.649305 4.076062 4.854174 15 H 4.861529 4.318237 5.563871 5.045651 5.880746 16 H 3.892924 3.673647 4.725161 3.660888 4.386404 6 7 8 9 10 6 C 0.000000 7 C 1.335400 0.000000 8 H 2.127268 1.080178 0.000000 9 H 1.094530 2.112118 2.479538 0.000000 10 H 2.134634 1.081470 1.804422 3.098039 0.000000 11 C 4.076707 3.956151 4.649885 4.856499 3.573202 12 H 3.661378 3.892331 4.725529 4.388577 3.670878 13 H 5.046158 4.860989 5.564319 5.882844 4.315328 14 C 3.830334 3.414114 3.842001 4.521142 3.130803 15 H 4.664692 4.004076 4.232749 5.350492 3.603105 16 H 3.117064 2.753877 3.055636 3.647365 2.803234 11 12 13 14 15 11 C 0.000000 12 H 1.083468 0.000000 13 H 1.081597 1.807582 0.000000 14 C 1.327365 2.123908 2.126072 0.000000 15 H 2.126078 3.100483 2.524052 1.081600 0.000000 16 H 2.123904 2.514060 3.100474 1.083464 1.807580 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): 4.1258650 1.9637562 1.4817899 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 132.9589665650 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000393 0.000001 -0.000052 Rot= 1.000000 -0.000001 -0.000199 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(RPM6) = 0.713774458088E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 -0.000099507 0.000005641 -0.000016795 2 1 -0.000007947 -0.000000502 -0.000006075 3 1 -0.000007894 0.000000390 -0.000001348 4 6 -0.000134883 -0.000004958 0.000027793 5 1 -0.000011859 0.000000711 0.000007767 6 6 -0.000137512 0.000005950 0.000031571 7 6 -0.000098034 -0.000007499 -0.000018685 8 1 -0.000008029 -0.000000526 -0.000000959 9 1 -0.000011860 -0.000001300 0.000010017 10 1 -0.000008039 0.000000838 -0.000008156 11 6 0.000226247 -0.000182654 -0.000008386 12 1 0.000243490 0.000122037 0.000155077 13 1 -0.000207120 0.000123960 -0.000157949 14 6 0.000227771 0.000183690 -0.000009331 15 1 -0.000207679 -0.000126091 -0.000158744 16 1 0.000242855 -0.000119688 0.000154203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243490 RMS 0.000111154 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575283543 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850505 -1.506758 0.628680 2 1 0 -0.213633 -1.118024 1.411516 3 1 0 -0.876551 -2.586203 0.598564 4 6 0 -1.537747 -0.736896 -0.218835 5 1 0 -2.165584 -1.188780 -0.993172 6 6 0 -1.541106 0.731435 -0.218314 7 6 0 -0.855496 1.503837 0.628210 8 1 0 -0.886489 2.583173 0.598870 9 1 0 -2.172650 1.180984 -0.990993 10 1 0 -0.215106 1.117468 1.409349 11 6 0 2.284644 -0.659684 -0.423829 12 1 0 1.472894 -1.254498 -0.823835 13 1 0 3.092598 -1.256559 -0.024288 14 6 0 2.282411 0.667680 -0.424166 15 1 0 3.088352 1.267473 -0.024930 16 1 0 1.468679 1.259559 -0.824500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.080179 1.804411 0.000000 4 C 1.335392 2.134615 2.127265 0.000000 5 H 2.112095 3.098006 2.479519 1.094520 0.000000 6 C 2.490750 2.799826 3.480753 1.468335 2.162776 7 C 3.010599 2.810643 4.090202 2.490751 3.405202 8 H 4.090197 3.848635 5.169385 3.480753 4.289325 9 H 3.405197 3.859435 4.289319 2.162775 2.369776 10 H 2.810647 2.235494 3.848644 2.799827 3.859437 11 C 3.413864 3.133681 3.840562 3.828663 4.517590 12 H 2.751657 2.803532 3.052302 3.114144 3.643009 13 H 4.004626 3.607200 4.232026 4.663475 5.347131 14 C 3.956239 3.576130 4.648954 4.075366 4.853336 15 H 4.861909 4.319385 5.564173 5.045384 5.880010 16 H 3.891382 3.671899 4.723886 3.659408 4.385280 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 2.127263 1.080179 0.000000 9 H 1.094521 2.112095 2.479518 0.000000 10 H 2.134616 1.081462 1.804417 3.098008 0.000000 11 C 4.076004 3.955766 4.649528 4.855636 3.573172 12 H 3.659887 3.890790 4.724245 4.387425 3.669152 13 H 5.045887 4.861378 5.564621 5.882089 4.316506 14 C 3.829585 3.413666 3.841568 4.520214 3.130763 15 H 4.664399 4.004547 4.233150 5.349664 3.604511 16 H 3.115314 2.751696 3.053647 3.645980 2.800965 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081057 1.806301 0.000000 14 C 1.327366 2.123634 2.125795 0.000000 15 H 2.125794 3.099725 2.524036 1.081057 0.000000 16 H 2.123635 2.514060 3.099726 1.082934 1.806299 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): 4.1259855 1.9644052 1.4821402 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 132.9682761691 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 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(RPM6) = 0.713767209559E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100043 -0.000000201 -0.000008605 2 1 -0.000006017 -0.000000120 -0.000002661 3 1 -0.000008272 -0.000000033 -0.000000888 4 6 -0.000138978 -0.000000347 0.000023179 5 1 -0.000014324 -0.000000025 0.000004120 6 6 -0.000142213 -0.000000149 0.000026102 7 6 -0.000098062 -0.000000425 -0.000009782 8 1 -0.000008509 -0.000000019 -0.000000621 9 1 -0.000015386 -0.000000010 0.000005046 10 1 -0.000005043 0.000000057 -0.000003450 11 6 0.000229219 -0.000000486 -0.000012862 12 1 0.000004305 0.000000831 0.000033260 13 1 0.000034229 0.000000846 -0.000035566 14 6 0.000230223 0.000001573 -0.000014444 15 1 0.000034394 -0.000000747 -0.000035822 16 1 0.000004475 -0.000000745 0.000032995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230223 RMS 0.000060263 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004183090 Magnitude of analytic gradient = 0.0004175155 Magnitude of difference = 0.0000051507 Angle between gradients (degrees)= 0.6977 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867515339 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49317 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332950 -1.405732 0.509403 2 1 0 -0.049302 -1.044108 1.493722 3 1 0 -0.229367 -2.477656 0.401685 4 6 0 -1.234006 -0.701904 -0.283048 5 1 0 -1.822625 -1.228856 -1.033270 6 6 0 -1.236629 0.697529 -0.283099 7 6 0 -0.338462 1.404837 0.509421 8 1 0 -0.238444 2.477030 0.401343 9 1 0 -1.827145 1.222182 -1.033458 10 1 0 -0.053268 1.044308 1.493672 11 6 0 1.467968 -0.695708 -0.243108 12 1 0 1.332038 -1.238209 -1.171496 13 1 0 2.023083 -1.240834 0.510740 14 6 0 1.465705 0.700618 -0.243308 15 1 0 2.018734 1.247913 0.510430 16 1 0 1.327363 1.242527 -1.171646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086330 0.000000 3 H 1.082292 1.811085 0.000000 4 C 1.391134 2.162762 2.152081 0.000000 5 H 2.151802 3.092651 2.481343 1.089488 0.000000 6 C 2.422478 2.756835 3.400780 1.399436 2.148745 7 C 2.810574 2.655144 3.885519 2.422471 3.393961 8 H 3.885414 3.691541 4.954694 3.400758 4.278006 9 H 3.393961 3.831898 4.278006 2.148730 2.451043 10 H 2.655127 2.088419 3.691568 2.756834 3.831884 11 C 2.076948 2.332396 2.544022 2.702276 3.425873 12 H 2.371849 3.008183 2.539510 2.767949 3.157703 13 H 2.361797 2.302116 2.571995 3.395464 4.144102 14 C 2.870269 2.890777 3.659332 3.042546 3.893588 15 H 3.545737 3.239907 4.352660 3.874495 4.824255 16 H 3.549061 3.772014 4.328804 3.336319 4.006158 6 7 8 9 10 6 C 0.000000 7 C 1.391070 0.000000 8 H 2.152082 1.082258 0.000000 9 H 1.089500 2.151748 2.481385 0.000000 10 H 2.162756 1.086309 1.811122 3.092680 0.000000 11 C 3.042623 2.870850 3.659703 3.893678 2.891058 12 H 3.336822 3.549894 4.329346 4.006622 3.772542 13 H 3.874681 3.546332 4.353043 4.824444 3.240256 14 C 2.702629 2.077871 2.544669 3.426256 2.332917 15 H 3.395585 2.362414 2.572446 4.144278 2.302479 16 H 2.767777 2.372194 2.539694 3.157599 3.008214 11 12 13 14 15 11 C 0.000000 12 H 1.083831 0.000000 13 H 1.083328 1.818644 0.000000 14 C 1.396327 2.153706 2.156036 0.000000 15 H 2.156113 3.079160 2.488751 1.083279 0.000000 16 H 2.153766 2.480740 3.079209 1.083797 1.818627 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): 4.4152959 3.9046692 2.4737826 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 144.1653845496 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.002112 -0.000006 0.000304 Rot= 0.999953 -0.000012 0.009671 0.000003 Ang= -1.11 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(RPM6) = 0.111538358375 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 1.0053 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=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.27D-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 0.015883201 0.003661438 -0.003194401 2 1 -0.001134970 -0.000422011 0.000476118 3 1 0.000255804 0.000204006 -0.000172693 4 6 -0.002164834 0.005793362 -0.002665973 5 1 -0.000450574 -0.000182320 0.000574853 6 6 -0.002156750 -0.005802348 -0.002673879 7 6 0.015925000 -0.003609903 -0.003200244 8 1 0.000247188 -0.000195770 -0.000164799 9 1 -0.000452681 0.000180134 0.000575490 10 1 -0.001131135 0.000420247 0.000470970 11 6 -0.014018300 -0.008308437 0.005680783 12 1 0.000839034 0.000316583 -0.000222224 13 1 0.000797532 0.000333224 -0.000475330 14 6 -0.014084137 0.008255683 0.005686160 15 1 0.000795011 -0.000329338 -0.000465968 16 1 0.000850611 -0.000314550 -0.000228859 ------------------------------------------------------------------- Cartesian Forces: Max 0.015925000 RMS 0.005100418 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 = 0.000025678 at pt 40 Maximum DWI gradient std dev = 0.035384695 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315679 -1.401718 0.505628 2 1 0 -0.063915 -1.049167 1.502246 3 1 0 -0.226524 -2.475436 0.399560 4 6 0 -1.236289 -0.695709 -0.285875 5 1 0 -1.829079 -1.231653 -1.025878 6 6 0 -1.238896 0.691326 -0.285929 7 6 0 -0.321152 1.400881 0.505632 8 1 0 -0.235674 2.474846 0.399286 9 1 0 -1.833633 1.224955 -1.026056 10 1 0 -0.067834 1.049313 1.502169 11 6 0 1.452576 -0.704441 -0.236844 12 1 0 1.343270 -1.234930 -1.175898 13 1 0 2.034945 -1.237433 0.505403 14 6 0 1.450250 0.709299 -0.237037 15 1 0 2.030542 1.244547 0.505157 16 1 0 1.338697 1.239279 -1.176081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086705 0.000000 3 H 1.082621 1.810139 0.000000 4 C 1.404440 2.167204 2.157980 0.000000 5 H 2.159818 3.088773 2.479325 1.089147 0.000000 6 C 2.420687 2.758163 3.394580 1.387037 2.143289 7 C 2.802604 2.657470 3.878922 2.420671 3.398471 8 H 3.878848 3.696578 4.950291 3.394568 4.278805 9 H 3.398478 3.833516 4.278794 2.143277 2.456612 10 H 2.657457 2.098484 3.696591 2.758168 3.833512 11 C 2.040634 2.333027 2.522065 2.689327 3.416107 12 H 2.368008 3.031029 2.546601 2.781552 3.175896 13 H 2.356358 2.331170 2.580329 3.408894 4.156385 14 C 2.850693 2.900001 3.655047 3.032149 3.891473 15 H 3.536591 3.262217 4.352445 3.881045 4.834492 16 H 3.541182 3.791799 4.328010 3.341735 4.020307 6 7 8 9 10 6 C 0.000000 7 C 1.404383 0.000000 8 H 2.157990 1.082598 0.000000 9 H 1.089156 2.159773 2.479375 0.000000 10 H 2.167218 1.086672 1.810156 3.088822 0.000000 11 C 3.032260 2.851274 3.655505 3.891606 2.900253 12 H 3.342169 3.541941 4.328592 4.020722 3.792233 13 H 3.881282 3.537215 4.352929 4.834730 3.262580 14 C 2.689651 2.041496 2.522777 3.416481 2.333458 15 H 3.408973 2.356885 2.580810 4.156543 2.331380 16 H 2.781476 2.368411 2.546969 3.175908 3.031079 11 12 13 14 15 11 C 0.000000 12 H 1.084061 0.000000 13 H 1.083589 1.818019 0.000000 14 C 1.413743 2.161697 2.163990 0.000000 15 H 2.164062 3.073450 2.481984 1.083550 0.000000 16 H 2.161754 2.474213 3.073476 1.084032 1.818032 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): 4.4261783 3.9384175 2.4887942 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 144.2412869824 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000197 0.000000 0.000172 Rot= 1.000000 0.000000 -0.000056 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(RPM6) = 0.107268318571 A.U. after 12 cycles NFock= 11 Conv=0.59D-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=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 0.032964053 0.007912167 -0.007436847 2 1 -0.002348953 -0.000875711 0.001118402 3 1 0.000485251 0.000406317 -0.000357642 4 6 -0.004053455 0.010468321 -0.005193721 5 1 -0.001048381 -0.000455956 0.001260841 6 6 -0.004019373 -0.010483283 -0.005192662 7 6 0.033000947 -0.007795973 -0.007444849 8 1 0.000484640 -0.000404513 -0.000355453 9 1 -0.001051901 0.000452072 0.001261820 10 1 -0.002348288 0.000865795 0.001118138 11 6 -0.029519372 -0.016367319 0.012111488 12 1 0.001756609 0.000638387 -0.000541438 13 1 0.001763798 0.000653117 -0.000960778 14 6 -0.029590673 0.016265880 0.012111422 15 1 0.001762638 -0.000646817 -0.000956858 16 1 0.001762459 -0.000632484 -0.000541865 ------------------------------------------------------------------- Cartesian Forces: Max 0.033000947 RMS 0.010534711 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 = 0.000013534 at pt 17 Maximum DWI gradient std dev = 0.010530914 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298310 -1.397600 0.501601 2 1 0 -0.078368 -1.054510 1.509757 3 1 0 -0.223529 -2.473101 0.397346 4 6 0 -1.238396 -0.690358 -0.288608 5 1 0 -1.836034 -1.234734 -1.017831 6 6 0 -1.240985 0.685967 -0.288661 7 6 0 -0.303765 1.396823 0.501602 8 1 0 -0.232674 2.472521 0.397079 9 1 0 -1.840609 1.228009 -1.018005 10 1 0 -0.082290 1.054597 1.509678 11 6 0 1.436992 -0.712995 -0.230412 12 1 0 1.354108 -1.231072 -1.179689 13 1 0 2.046341 -1.233522 0.499753 14 6 0 1.434630 0.717800 -0.230605 15 1 0 2.041935 1.240676 0.499526 16 1 0 1.349565 1.235460 -1.179877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 H 1.083127 1.808571 0.000000 4 C 1.417174 2.170803 2.163021 0.000000 5 H 2.167900 3.083921 2.477186 1.088706 0.000000 6 C 2.419587 2.759573 3.389031 1.376328 2.138893 7 C 2.794429 2.660116 3.872160 2.419565 3.403178 8 H 3.872089 3.701597 4.945631 3.389019 4.279775 9 H 3.403192 3.834706 4.279764 2.138882 2.462747 10 H 2.660104 2.109111 3.701605 2.759580 3.834704 11 C 2.003946 2.332625 2.499876 2.676116 3.406601 12 H 2.363251 3.052258 2.553157 2.794185 3.194247 13 H 2.350386 2.359352 2.588311 3.421409 4.168441 14 C 2.830923 2.908455 3.650433 3.021811 3.889647 15 H 3.526649 3.283921 4.351426 3.887238 4.844447 16 H 3.532119 3.810129 4.326162 3.346741 4.034371 6 7 8 9 10 6 C 0.000000 7 C 1.417115 0.000000 8 H 2.163032 1.083100 0.000000 9 H 1.088716 2.167855 2.477241 0.000000 10 H 2.170826 1.087377 1.808592 3.083981 0.000000 11 C 3.021927 2.831503 3.650896 3.889790 2.908696 12 H 3.347159 3.532862 4.326740 4.034779 3.810540 13 H 3.887486 3.527282 4.351920 4.844699 3.284282 14 C 2.676434 2.004799 2.500588 3.406979 2.333038 15 H 3.421477 2.350892 2.588781 4.168598 2.359527 16 H 2.794128 2.363664 2.553544 3.194286 3.052315 11 12 13 14 15 11 C 0.000000 12 H 1.084619 0.000000 13 H 1.084157 1.816513 0.000000 14 C 1.430797 2.169180 2.171467 0.000000 15 H 2.171543 3.066334 2.474202 1.084117 0.000000 16 H 2.169240 2.466536 3.066354 1.084585 1.816535 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): 4.4373951 3.9732710 2.5036784 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 144.3276227087 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000155 0.000000 0.000167 Rot= 1.000000 0.000000 -0.000070 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(RPM6) = 0.100337550431 A.U. after 12 cycles NFock= 11 Conv=0.91D-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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-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 0.046299330 0.011504604 -0.011362216 2 1 -0.003166646 -0.001241900 0.001417004 3 1 0.000726267 0.000572223 -0.000529705 4 6 -0.004990106 0.012404338 -0.006898650 5 1 -0.001590581 -0.000719256 0.001903068 6 6 -0.004949446 -0.012424090 -0.006896451 7 6 0.046347061 -0.011343283 -0.011367641 8 1 0.000728883 -0.000569855 -0.000529138 9 1 -0.001595248 0.000713360 0.001904025 10 1 -0.003168627 0.001228801 0.001417370 11 6 -0.041964902 -0.022038534 0.017472487 12 1 0.002312362 0.000968108 -0.000663184 13 1 0.002372091 0.000985322 -0.001338741 14 6 -0.042051621 0.021896129 0.017471535 15 1 0.002373077 -0.000976766 -0.001335463 16 1 0.002318106 -0.000959200 -0.000664299 ------------------------------------------------------------------- Cartesian Forces: Max 0.046347061 RMS 0.014749187 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 = 0.000021078 at pt 28 Maximum DWI gradient std dev = 0.006484170 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78379 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280849 -1.393201 0.497119 2 1 0 -0.092092 -1.059957 1.516005 3 1 0 -0.220038 -2.470540 0.394855 4 6 0 -1.240143 -0.686018 -0.291136 5 1 0 -1.843429 -1.238148 -1.009034 6 6 0 -1.242718 0.681619 -0.291188 7 6 0 -0.286285 1.392484 0.497119 8 1 0 -0.229168 2.469971 0.394588 9 1 0 -1.848025 1.231396 -1.009204 10 1 0 -0.096025 1.059987 1.515930 11 6 0 1.421050 -0.721091 -0.223730 12 1 0 1.364000 -1.226684 -1.182624 13 1 0 2.056773 -1.229080 0.494024 14 6 0 1.418657 0.725842 -0.223923 15 1 0 2.052374 1.236272 0.493810 16 1 0 1.359481 1.231111 -1.182817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088490 0.000000 3 H 1.083889 1.806403 0.000000 4 C 1.428880 2.173387 2.166961 0.000000 5 H 2.175820 3.078109 2.474893 1.088200 0.000000 6 C 2.418987 2.760974 3.384175 1.367639 2.135805 7 C 2.785690 2.662764 3.864945 2.418959 3.407846 8 H 3.864878 3.706314 4.940520 3.384162 4.280904 9 H 3.407867 3.835399 4.280894 2.135794 2.469548 10 H 2.662755 2.119948 3.706320 2.760982 3.835399 11 C 1.966676 2.330474 2.477173 2.662278 3.397186 12 H 2.356861 3.070929 2.558280 2.805109 3.212144 13 H 2.343378 2.385511 2.595173 3.432353 4.179813 14 C 2.810439 2.915269 3.644869 3.011160 3.887784 15 H 3.515404 3.303980 4.349035 3.892557 4.853717 16 H 3.521346 3.826186 4.322748 3.350899 4.047971 6 7 8 9 10 6 C 0.000000 7 C 1.428818 0.000000 8 H 2.166973 1.083860 0.000000 9 H 1.088209 2.175774 2.474954 0.000000 10 H 2.173417 1.088453 1.806430 3.078179 0.000000 11 C 3.011280 2.811017 3.645328 3.887934 2.915506 12 H 3.351307 3.522076 4.323314 4.048375 3.826582 13 H 3.892810 3.516039 4.349528 4.853976 3.304339 14 C 2.662592 1.967521 2.477876 3.397568 2.330880 15 H 3.432418 2.343872 2.595629 4.179974 2.385670 16 H 2.805064 2.357280 2.558669 3.212201 3.070996 11 12 13 14 15 11 C 0.000000 12 H 1.085522 0.000000 13 H 1.085065 1.814136 0.000000 14 C 1.446936 2.175880 2.178156 0.000000 15 H 2.178234 3.057849 2.465356 1.085023 0.000000 16 H 2.175944 2.457799 3.057868 1.085485 1.814168 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): 4.4500604 4.0105578 2.5190362 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 144.4353528798 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000109 0.000000 0.000168 Rot= 1.000000 0.000000 -0.000087 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(RPM6) = 0.915568755786E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.14D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 0.054806923 0.014335627 -0.014778387 2 1 -0.003496265 -0.001464528 0.001364626 3 1 0.000997178 0.000720915 -0.000698695 4 6 -0.004809581 0.011828065 -0.007536864 5 1 -0.001978903 -0.000931945 0.002432627 6 6 -0.004772381 -0.011848449 -0.007534313 7 6 0.054869869 -0.014147907 -0.014783832 8 1 0.001001995 -0.000718011 -0.000699030 9 1 -0.001984462 0.000924572 0.002433593 10 1 -0.003500356 0.001450310 0.001365714 11 6 -0.050494578 -0.024564007 0.021352097 12 1 0.002445120 0.001256962 -0.000574408 13 1 0.002526850 0.001277791 -0.001561276 14 6 -0.050592899 0.024396389 0.021352140 15 1 0.002529807 -0.001268532 -0.001558339 16 1 0.002451682 -0.001247253 -0.000575653 ------------------------------------------------------------------- Cartesian Forces: Max 0.054869869 RMS 0.017447067 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 = 0.000018802 at pt 45 Maximum DWI gradient std dev = 0.004522382 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04504 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263348 -1.388516 0.492163 2 1 0 -0.104774 -1.065389 1.520874 3 1 0 -0.215911 -2.467737 0.392024 4 6 0 -1.241502 -0.682604 -0.293440 5 1 0 -1.851138 -1.241861 -0.999495 6 6 0 -1.244066 0.678200 -0.293491 7 6 0 -0.268762 1.387859 0.492160 8 1 0 -0.225021 2.467180 0.391755 9 1 0 -1.855756 1.235081 -0.999661 10 1 0 -0.108725 1.065367 1.520803 11 6 0 1.404777 -0.728659 -0.216800 12 1 0 1.372662 -1.221820 -1.184612 13 1 0 2.065928 -1.224158 0.488368 14 6 0 1.402352 0.733357 -0.216992 15 1 0 2.061542 1.231384 0.488163 16 1 0 1.368168 1.226282 -1.184809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089864 0.000000 3 H 1.084894 1.803672 0.000000 4 C 1.439537 2.174950 2.169884 0.000000 5 H 2.183490 3.071350 2.472462 1.087630 0.000000 6 C 2.418755 2.762247 3.379934 1.360807 2.133920 7 C 2.776381 2.665252 3.857258 2.418720 3.412386 8 H 3.857194 3.710581 4.934925 3.379921 4.282151 9 H 3.412413 3.835518 4.282143 2.133911 2.476947 10 H 2.665250 2.130760 3.710587 2.762258 3.835520 11 C 1.928906 2.326293 2.453912 2.647788 3.387768 12 H 2.348593 3.086574 2.561573 2.814035 3.229173 13 H 2.335071 2.408988 2.600492 3.441452 4.190162 14 C 2.789230 2.920119 3.638225 3.000126 3.885743 15 H 3.502714 3.321833 4.345058 3.896710 4.862009 16 H 3.508739 3.839535 4.317578 3.353917 4.060788 6 7 8 9 10 6 C 0.000000 7 C 1.439473 0.000000 8 H 2.169899 1.084863 0.000000 9 H 1.087639 2.183443 2.472530 0.000000 10 H 2.174986 1.089825 1.803705 3.071427 0.000000 11 C 3.000250 2.789804 3.638676 3.885901 2.920357 12 H 3.354316 3.509453 4.318129 4.061189 3.839922 13 H 3.896964 3.503345 4.345544 4.862272 3.322192 14 C 2.648098 1.929739 2.454599 3.388151 2.326697 15 H 3.441517 2.335555 2.600933 4.190330 2.409142 16 H 2.814002 2.349016 2.561959 3.229248 3.086656 11 12 13 14 15 11 C 0.000000 12 H 1.086691 0.000000 13 H 1.086233 1.810934 0.000000 14 C 1.462018 2.181716 2.183971 0.000000 15 H 2.184052 3.048104 2.455545 1.086189 0.000000 16 H 2.181783 2.448105 3.048121 1.086652 1.810975 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): 4.4645195 4.0505766 2.5350180 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 144.5680663951 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000062 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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(RPM6) = 0.816763028727E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.24D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.89D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.52D-09 Max=5.87D-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 0.059494038 0.016432191 -0.017616739 2 1 -0.003455866 -0.001562915 0.001100408 3 1 0.001277322 0.000845659 -0.000860903 4 6 -0.003917243 0.010009216 -0.007437141 5 1 -0.002221477 -0.001090032 0.002848661 6 6 -0.003887765 -0.010027339 -0.007434364 7 6 0.059574062 -0.016233246 -0.017624340 8 1 0.001283786 -0.000842163 -0.000861837 9 1 -0.002227663 0.001081729 0.002849699 10 1 -0.003461463 0.001549056 0.001101932 11 6 -0.055806159 -0.024809881 0.023967694 12 1 0.002270174 0.001481881 -0.000362737 13 1 0.002354378 0.001504655 -0.001639884 14 6 -0.055912547 0.024629677 0.023970793 15 1 0.002358842 -0.001495889 -0.001637321 16 1 0.002277582 -0.001472598 -0.000363921 ------------------------------------------------------------------- Cartesian Forces: Max 0.059574062 RMS 0.018983789 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 = 0.000013979 at pt 45 Maximum DWI gradient std dev = 0.003298268 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30629 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245862 -1.383576 0.486741 2 1 0 -0.116198 -1.070715 1.524340 3 1 0 -0.211066 -2.464700 0.388808 4 6 0 -1.242469 -0.679981 -0.295521 5 1 0 -1.859058 -1.245833 -0.989215 6 6 0 -1.245026 0.675572 -0.295571 7 6 0 -0.251251 1.382976 0.486736 8 1 0 -0.220152 2.464155 0.388535 9 1 0 -1.863698 1.239023 -0.989378 10 1 0 -0.120170 1.070648 1.524274 11 6 0 1.388220 -0.735668 -0.209639 12 1 0 1.379906 -1.216545 -1.185636 13 1 0 2.073612 -1.218827 0.482931 14 6 0 1.385764 0.740314 -0.209830 15 1 0 2.069242 1.226082 0.482734 16 1 0 1.375437 1.221037 -1.185837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091469 0.000000 3 H 1.086108 1.800451 0.000000 4 C 1.449208 2.175557 2.171939 0.000000 5 H 2.190850 3.063688 2.469912 1.087006 0.000000 6 C 2.418766 2.763303 3.376204 1.355555 2.133066 7 C 2.766557 2.667482 3.849132 2.418725 3.416740 8 H 3.849070 3.714319 4.928864 3.376189 4.283482 9 H 3.416774 3.835025 4.283474 2.133058 2.484859 10 H 2.667488 2.141367 3.714328 2.763315 3.835029 11 C 1.890755 2.319960 2.430104 2.632679 3.378287 12 H 2.338346 3.098961 2.562802 2.820825 3.245046 13 H 2.325320 2.429349 2.603999 3.448584 4.199266 14 C 2.767367 2.922852 3.630475 2.988676 3.883438 15 H 3.488558 3.337120 4.339412 3.899510 4.869141 16 H 3.494301 3.849956 4.310587 3.355587 4.072599 6 7 8 9 10 6 C 0.000000 7 C 1.449143 0.000000 8 H 2.171957 1.086075 0.000000 9 H 1.087015 2.190804 2.469987 0.000000 10 H 2.175597 1.091429 1.800490 3.063770 0.000000 11 C 2.988806 2.767934 3.630915 3.883602 2.923094 12 H 3.355977 3.494998 4.311120 4.072996 3.850337 13 H 3.899764 3.489180 4.339887 4.869407 3.337480 14 C 2.632982 1.891570 2.430769 3.378670 2.320361 15 H 3.448651 2.325794 2.604425 4.199441 2.429504 16 H 2.820803 2.338769 2.563181 3.245138 3.099058 11 12 13 14 15 11 C 0.000000 12 H 1.088063 0.000000 13 H 1.087592 1.807027 0.000000 14 C 1.475984 2.186670 2.188900 0.000000 15 H 2.188980 3.037279 2.444912 1.087547 0.000000 16 H 2.186738 2.437586 3.037296 1.088022 1.807075 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): 4.4809500 4.0934245 2.5516890 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 144.7274726320 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000016 0.000000 0.000179 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(RPM6) = 0.712309768004E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0034 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.01D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.97D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.10D-09 Max=3.25D-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 0.061427410 0.017810832 -0.019824765 2 1 -0.003180013 -0.001572252 0.000742895 3 1 0.001540963 0.000937833 -0.001009937 4 6 -0.002708650 0.007910358 -0.006939636 5 1 -0.002348465 -0.001197263 0.003168263 6 6 -0.002687232 -0.007924835 -0.006936595 7 6 0.061525019 -0.017611625 -0.019836290 8 1 0.001548661 -0.000933821 -0.001011292 9 1 -0.002355028 0.001188491 0.003169425 10 1 -0.003186510 0.001559654 0.000744507 11 6 -0.058642605 -0.023698985 0.025573155 12 1 0.001912948 0.001639958 -0.000105777 13 1 0.001991208 0.001660702 -0.001605133 14 6 -0.058755272 0.023515786 0.025580848 15 1 0.001996648 -0.001653078 -0.001602941 16 1 0.001920916 -0.001631755 -0.000106729 ------------------------------------------------------------------- Cartesian Forces: Max 0.061525019 RMS 0.019697209 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 = 0.000010172 at pt 45 Maximum DWI gradient std dev = 0.002472142 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56754 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228439 -1.378426 0.480881 2 1 0 -0.126249 -1.075885 1.526457 3 1 0 -0.205477 -2.461460 0.385174 4 6 0 -1.243058 -0.677990 -0.297392 5 1 0 -1.867114 -1.250021 -0.978181 6 6 0 -1.245610 0.673578 -0.297441 7 6 0 -0.233797 1.377883 0.480872 8 1 0 -0.214536 2.460929 0.384896 9 1 0 -1.871777 1.243181 -0.978340 10 1 0 -0.130243 1.075778 1.526398 11 6 0 1.371438 -0.742120 -0.202271 12 1 0 1.385645 -1.210923 -1.185746 13 1 0 2.079743 -1.213164 0.477836 14 6 0 1.368950 0.746714 -0.202459 15 1 0 2.075393 1.220443 0.477646 16 1 0 1.381203 1.215441 -1.185951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093254 0.000000 3 H 1.087496 1.796837 0.000000 4 C 1.458003 2.175318 2.173300 0.000000 5 H 2.197865 3.055184 2.467257 1.086343 0.000000 6 C 2.418914 2.764090 3.372877 1.351570 2.133051 7 C 2.756314 2.669417 3.840639 2.418866 3.420883 8 H 3.840581 3.717528 4.922398 3.372861 4.284875 9 H 3.420923 3.833920 4.284868 2.133044 2.493207 10 H 2.669432 2.151667 3.717540 2.764104 3.833925 11 C 1.852347 2.311486 2.405802 2.617012 3.368712 12 H 2.326149 3.108071 2.561895 2.825468 3.259609 13 H 2.314093 2.446396 2.605583 3.453751 4.207021 14 C 2.744964 2.923463 3.621673 2.976807 3.880826 15 H 3.473007 3.349680 4.332128 3.900878 4.875037 16 H 3.478135 3.857427 4.301812 3.355796 4.083287 6 7 8 9 10 6 C 0.000000 7 C 1.457937 0.000000 8 H 2.173321 1.087462 0.000000 9 H 1.086350 2.197822 2.467341 0.000000 10 H 2.175361 1.093213 1.796879 3.055270 0.000000 11 C 2.976945 2.745520 3.622100 3.880999 2.923713 12 H 3.356178 3.478811 4.302324 4.083680 3.857803 13 H 3.901131 3.473615 4.332588 4.875304 3.350041 14 C 2.617306 1.853136 2.406439 3.369092 2.311884 15 H 3.453821 2.314553 2.605989 4.207203 2.446556 16 H 2.825458 2.326567 2.562262 3.259716 3.108184 11 12 13 14 15 11 C 0.000000 12 H 1.089588 0.000000 13 H 1.089093 1.802577 0.000000 14 C 1.488836 2.190770 2.192978 0.000000 15 H 2.193056 3.025586 2.433612 1.089048 0.000000 16 H 2.190837 2.426367 3.025602 1.089546 1.802631 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): 4.4993880 4.1390573 2.5690487 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 144.9137330486 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 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(RPM6) = 0.605999293495E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.81D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.061296860 0.018489916 -0.021370462 2 1 -0.002771580 -0.001523797 0.000368411 3 1 0.001767105 0.000992261 -0.001141214 4 6 -0.001429743 0.005999725 -0.006256529 5 1 -0.002387103 -0.001258990 0.003406364 6 6 -0.001414881 -0.006010146 -0.006253191 7 6 0.061411680 -0.018298614 -0.021387356 8 1 0.001775702 -0.000987883 -0.001142890 9 1 -0.002393793 0.001250118 0.003407702 10 1 -0.002778414 0.001512924 0.000369800 11 6 -0.059493494 -0.021824055 0.026333603 12 1 0.001469114 0.001736590 0.000145957 13 1 0.001538571 0.001749465 -0.001487217 14 6 -0.059611731 0.021645449 0.026346995 15 1 0.001544452 -0.001743237 -0.001485372 16 1 0.001477254 -0.001729726 0.000145400 ------------------------------------------------------------------- Cartesian Forces: Max 0.061411680 RMS 0.019787410 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= -0.0038671220 Current lowest Hessian eigenvalue = 0.0003283757 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007926 at pt 45 Maximum DWI gradient std dev = 0.001964889 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82880 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211120 -1.373125 0.474616 2 1 0 -0.134893 -1.080888 1.527330 3 1 0 -0.199148 -2.458063 0.381091 4 6 0 -1.243292 -0.676486 -0.299072 5 1 0 -1.875268 -1.254397 -0.966353 6 6 0 -1.245841 0.672071 -0.299120 7 6 0 -0.216444 1.372634 0.474601 8 1 0 -0.208176 2.457548 0.380806 9 1 0 -1.879954 1.247527 -0.966506 10 1 0 -0.138910 1.080747 1.527275 11 6 0 1.354489 -0.748034 -0.194719 12 1 0 1.389878 -1.204998 -1.185031 13 1 0 2.084328 -1.207236 0.473181 14 6 0 1.351966 0.752578 -0.194902 15 1 0 2.079997 1.214535 0.472997 16 1 0 1.385464 1.209537 -1.185237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095180 0.000000 3 H 1.089028 1.792932 0.000000 4 C 1.466042 2.174358 2.174138 0.000000 5 H 2.204513 3.045893 2.464507 1.085651 0.000000 6 C 2.419120 2.764596 3.369865 1.348560 2.133696 7 C 2.745764 2.671078 3.831878 2.419066 3.424812 8 H 3.831823 3.720271 4.915620 3.369847 4.286324 9 H 3.424859 3.832228 4.286318 2.133690 2.501928 10 H 2.671104 2.161639 3.720289 2.764610 3.832234 11 C 1.813803 2.300979 2.381081 2.600861 3.359041 12 H 2.312119 3.114038 2.558890 2.828045 3.272834 13 H 2.301435 2.460109 2.605247 3.457040 4.213417 14 C 2.722152 2.922060 3.611917 2.964531 3.877903 15 H 3.456184 3.359512 4.323301 3.900808 4.879701 16 H 3.460396 3.862066 4.291348 3.354509 4.092830 6 7 8 9 10 6 C 0.000000 7 C 1.465978 0.000000 8 H 2.174161 1.088992 0.000000 9 H 1.085658 2.204475 2.464598 0.000000 10 H 2.174403 1.095140 1.792977 3.045980 0.000000 11 C 2.964678 2.722693 3.612328 3.878085 2.922318 12 H 3.354883 3.461046 4.291837 4.093218 3.862438 13 H 3.901060 3.456774 4.323743 4.879969 3.359876 14 C 2.601143 1.814556 2.381681 3.359413 2.301369 15 H 3.457113 2.301878 2.605632 4.213606 2.460274 16 H 2.828045 2.312525 2.559240 3.272956 3.114164 11 12 13 14 15 11 C 0.000000 12 H 1.091232 0.000000 13 H 1.090697 1.797758 0.000000 14 C 1.500615 2.194060 2.196261 0.000000 15 H 2.196334 3.013214 2.421775 1.090652 0.000000 16 H 2.194122 2.414539 3.013230 1.091190 1.797816 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): 4.5197698 4.1873527 2.5870510 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 145.1260236942 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000070 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000162 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(RPM6) = 0.500779645757E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 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=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.61D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.54D-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 0.059475052 0.018482469 -0.022227576 2 1 -0.002302854 -0.001441918 0.000022498 3 1 0.001940224 0.001005795 -0.001251737 4 6 -0.000215329 0.004432018 -0.005499759 5 1 -0.002357896 -0.001280245 0.003571665 6 6 -0.000204902 -0.004438540 -0.005496129 7 6 0.059605884 -0.018305556 -0.022250926 8 1 0.001949421 -0.001001253 -0.001253668 9 1 -0.002364467 0.001271571 0.003573221 10 1 -0.002309530 0.001432931 0.000023410 11 6 -0.058624944 -0.019507457 0.026332930 12 1 0.001006329 0.001779403 0.000362566 13 1 0.001065605 0.001777321 -0.001311638 14 6 -0.058748281 0.019339785 0.026352708 15 1 0.001071440 -0.001772467 -0.001310090 16 1 0.001014248 -0.001773857 0.000362524 ------------------------------------------------------------------- Cartesian Forces: Max 0.059605884 RMS 0.019351277 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 = 0.000006791 at pt 67 Maximum DWI gradient std dev = 0.001659127 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09007 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193943 -1.367734 0.467976 2 1 0 -0.142166 -1.085757 1.527078 3 1 0 -0.192092 -2.454566 0.376510 4 6 0 -1.243192 -0.675345 -0.300583 5 1 0 -1.883522 -1.258945 -0.953644 6 6 0 -1.245738 0.670928 -0.300630 7 6 0 -0.199226 1.367293 0.467953 8 1 0 -0.201087 2.454066 0.376218 9 1 0 -1.888230 1.252045 -0.953792 10 1 0 -0.146205 1.085588 1.527026 11 6 0 1.337424 -0.753432 -0.187002 12 1 0 1.392666 -1.198786 -1.183594 13 1 0 2.087429 -1.201085 0.469036 14 6 0 1.334864 0.757929 -0.187178 15 1 0 2.083118 1.208399 0.468857 16 1 0 1.388278 1.203343 -1.183799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097219 0.000000 3 H 1.090675 1.788837 0.000000 4 C 1.473434 2.172796 2.174602 0.000000 5 H 2.210772 3.035836 2.461657 1.084942 0.000000 6 C 2.419333 2.764839 3.367106 1.346276 2.134855 7 C 2.735032 2.672537 3.822959 2.419273 3.428544 8 H 3.822908 3.722674 4.908640 3.367085 4.287840 9 H 3.428596 3.829984 4.287837 2.134850 2.510994 10 H 2.672575 2.171349 3.722698 2.764854 3.829990 11 C 1.775232 2.288601 2.356018 2.584295 3.349295 12 H 2.296422 3.117087 2.553892 2.828683 3.284798 13 H 2.287451 2.470596 2.603073 3.458577 4.218508 14 C 2.699059 2.918813 3.601313 2.951865 3.874694 15 H 3.438237 3.366730 4.313052 3.899342 4.883188 16 H 3.441253 3.864077 4.279302 3.351742 4.101281 6 7 8 9 10 6 C 0.000000 7 C 1.473374 0.000000 8 H 2.174626 1.090640 0.000000 9 H 1.084948 2.210741 2.461754 0.000000 10 H 2.172842 1.097180 1.788883 3.035921 0.000000 11 C 2.952023 2.699580 3.601705 3.874887 2.919082 12 H 3.352108 3.441872 4.279765 4.101665 3.864446 13 H 3.899592 3.438802 4.313473 4.883457 3.367096 14 C 2.584559 1.775937 2.356574 3.349654 2.288978 15 H 3.458651 2.287868 2.603432 4.218701 2.470765 16 H 2.828691 2.296809 2.554221 3.284932 3.117222 11 12 13 14 15 11 C 0.000000 12 H 1.092972 0.000000 13 H 1.092376 1.792732 0.000000 14 C 1.511363 2.196569 2.198797 0.000000 15 H 2.198862 3.000310 2.409489 1.092333 0.000000 16 H 2.196624 2.402132 3.000325 1.092932 1.792791 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): 4.5419774 4.2381635 2.6056242 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 145.3630462074 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000108 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 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(RPM6) = 0.399236817032E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0019 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=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.67D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-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 0.056124101 0.017785995 -0.022362221 2 1 -0.001823910 -0.001344981 -0.000268386 3 1 0.002048757 0.000976163 -0.001339413 4 6 0.000860397 0.003211725 -0.004722266 5 1 -0.002275270 -0.001264422 0.003666900 6 6 0.000868532 -0.003214842 -0.004718399 7 6 0.056268633 -0.017628933 -0.022392624 8 1 0.002058262 -0.000971680 -0.001341546 9 1 -0.002281472 0.001256200 0.003668701 10 1 -0.001830018 0.001337838 -0.000268130 11 6 -0.056142109 -0.016904152 0.025596138 12 1 0.000571701 0.001775170 0.000527274 13 1 0.000618746 0.001750625 -0.001098810 14 6 -0.056269524 0.016752972 0.025622460 15 1 0.000624119 -0.001746937 -0.001097501 16 1 0.000579055 -0.001770739 0.000527821 ------------------------------------------------------------------- Cartesian Forces: Max 0.056269524 RMS 0.018421735 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488067 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35134 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176944 -1.362322 0.460982 2 1 0 -0.148146 -1.090577 1.525824 3 1 0 -0.184308 -2.451031 0.371349 4 6 0 -1.242773 -0.674470 -0.301944 5 1 0 -1.891924 -1.263668 -0.939899 6 6 0 -1.245316 0.670053 -0.301990 7 6 0 -0.182179 1.361927 0.460948 8 1 0 -0.193267 2.450548 0.371049 9 1 0 -1.896655 1.256738 -0.940040 10 1 0 -0.152206 1.090384 1.525771 11 6 0 1.320289 -0.758324 -0.179134 12 1 0 1.394103 -1.192263 -1.181541 13 1 0 2.089138 -1.194725 0.465457 14 6 0 1.317688 0.762776 -0.179301 15 1 0 2.084845 1.202052 0.465283 16 1 0 1.389741 1.196835 -1.181743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099347 0.000000 3 H 1.092417 1.784645 0.000000 4 C 1.480266 2.170735 2.174820 0.000000 5 H 2.216609 3.024981 2.458690 1.084222 0.000000 6 C 2.419524 2.764870 3.364564 1.344525 2.136423 7 C 2.724254 2.673928 3.814011 2.419458 3.432105 8 H 3.813965 3.724930 4.901587 3.364539 4.289454 9 H 3.432163 3.827225 4.289455 2.136420 2.520410 10 H 2.673978 2.180964 3.724962 2.764885 3.827232 11 C 1.736741 2.274550 2.330687 2.567372 3.339528 12 H 2.279252 3.117483 2.547026 2.827528 3.295673 13 H 2.272275 2.478036 2.599175 3.458497 4.222396 14 C 2.675804 2.913939 3.589953 2.938822 3.871252 15 H 3.419316 3.371520 4.301499 3.896539 4.885592 16 H 3.420868 3.863712 4.265754 3.347530 4.108758 6 7 8 9 10 6 C 0.000000 7 C 1.480211 0.000000 8 H 2.174845 1.092383 0.000000 9 H 1.084227 2.216587 2.458794 0.000000 10 H 2.170779 1.099310 1.784689 3.025062 0.000000 11 C 2.938993 2.676299 3.590322 3.871457 2.914218 12 H 3.347889 3.421451 4.266187 4.109138 3.864077 13 H 3.896788 3.419849 4.301895 4.885860 3.371886 14 C 2.567614 1.737384 2.331190 3.339869 2.274904 15 H 3.458570 2.272659 2.599503 4.222590 2.478206 16 H 2.827541 2.279611 2.547326 3.295816 3.117623 11 12 13 14 15 11 C 0.000000 12 H 1.094794 0.000000 13 H 1.094108 1.787647 0.000000 14 C 1.521102 2.198295 2.200604 0.000000 15 H 2.200657 2.986955 2.396781 1.094067 0.000000 16 H 2.198340 2.389103 2.986970 1.094756 1.787706 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): 4.5658679 4.2913500 2.6246801 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 145.6233489062 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000144 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 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(RPM6) = 0.303889629008E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0014 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=1.45D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.89D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-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 0.051271376 0.016377846 -0.021726734 2 1 -0.001369806 -0.001246799 -0.000489093 3 1 0.002083191 0.000901145 -0.001402488 4 6 0.001750605 0.002285948 -0.003943986 5 1 -0.002148826 -0.001212538 0.003689040 6 6 0.001758366 -0.002286372 -0.003939999 7 6 0.051425592 -0.016245330 -0.021764033 8 1 0.002092690 -0.000896945 -0.001404764 9 1 -0.002154394 0.001204984 0.003691097 10 1 -0.001375035 0.001241318 -0.000489589 11 6 -0.052035880 -0.014074035 0.024106518 12 1 0.000198279 0.001728061 0.000630992 13 1 0.000229717 0.001673855 -0.000864506 14 6 -0.052164980 0.013944305 0.024138791 15 1 0.000234303 -0.001671013 -0.000863381 16 1 0.000204801 -0.001724431 0.000632137 ------------------------------------------------------------------- Cartesian Forces: Max 0.052164980 RMS 0.016992163 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001430904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61262 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160167 -1.356977 0.453638 2 1 0 -0.152950 -1.095500 1.523674 3 1 0 -0.175761 -2.447539 0.365457 4 6 0 -1.242037 -0.673788 -0.303172 5 1 0 -1.900593 -1.268591 -0.924847 6 6 0 -1.244577 0.669371 -0.303217 7 6 0 -0.165347 1.356622 0.453591 8 1 0 -0.184681 2.447072 0.365147 9 1 0 -1.905345 1.261631 -0.924978 10 1 0 -0.157030 1.095288 1.523618 11 6 0 1.303129 -0.762695 -0.171119 12 1 0 1.394306 -1.185358 -1.178972 13 1 0 2.089558 -1.188133 0.462499 14 6 0 1.300484 0.767106 -0.171274 15 1 0 2.085283 1.195471 0.462330 16 1 0 1.389969 1.189945 -1.179169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101543 0.000000 3 H 1.094233 1.780448 0.000000 4 C 1.486591 2.168252 2.174903 0.000000 5 H 2.221962 3.013216 2.455575 1.083497 0.000000 6 C 2.419682 2.764770 3.362235 1.343162 2.138335 7 C 2.713604 2.675469 3.805197 2.419611 3.435536 8 H 3.805157 3.727333 4.894620 3.362205 4.291222 9 H 3.435599 3.823984 4.291227 2.138333 2.530226 10 H 2.675531 2.190792 3.727373 2.764785 3.823992 11 C 1.698448 2.259037 2.305152 2.550140 3.329846 12 H 2.260808 3.115505 2.538399 2.824719 3.305732 13 H 2.256069 2.482643 2.593682 3.456925 4.225223 14 C 2.652498 2.907683 3.577894 2.925404 3.867664 15 H 3.399575 3.374121 4.288733 3.892452 4.887030 16 H 3.399380 3.861245 4.250725 3.341905 4.115443 6 7 8 9 10 6 C 0.000000 7 C 1.486543 0.000000 8 H 2.174928 1.094202 0.000000 9 H 1.083500 2.221952 2.455684 0.000000 10 H 2.168292 1.101509 1.780489 3.013288 0.000000 11 C 2.925589 2.652959 3.578235 3.867882 2.907971 12 H 3.342256 3.399919 4.251124 4.115819 3.861604 13 H 3.892699 3.400068 4.289098 4.887299 3.374484 14 C 2.550352 1.699013 2.305590 3.330160 2.259360 15 H 3.456995 2.256409 2.593971 4.225413 2.482808 16 H 2.824734 2.261127 2.538661 3.305881 3.115641 11 12 13 14 15 11 C 0.000000 12 H 1.096689 0.000000 13 H 1.095874 1.782642 0.000000 14 C 1.529804 2.199176 2.201652 0.000000 15 H 2.201690 2.973159 2.383609 1.095838 0.000000 16 H 2.199206 2.375307 2.973172 1.096655 1.782697 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): 4.5912866 4.3467993 2.6441119 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 145.9054839728 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000179 0.000000 0.000293 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(RPM6) = 0.217367378221E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0010 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=1.45D-02 Max=9.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-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 0.044860670 0.014215724 -0.020259339 2 1 -0.000965730 -0.001158017 -0.000630531 3 1 0.002033901 0.000778211 -0.001438980 4 6 0.002414445 0.001588124 -0.003165217 5 1 -0.001983892 -0.001122158 0.003628390 6 6 0.002423435 -0.001586765 -0.003161293 7 6 0.045017943 -0.014111606 -0.020302221 8 1 0.002043024 -0.000774498 -0.001441319 9 1 -0.001988548 0.001115466 0.003630684 10 1 -0.000969883 0.001153929 -0.000631778 11 6 -0.046215713 -0.011029770 0.021817977 12 1 -0.000089708 0.001638119 0.000669010 13 1 -0.000078790 0.001548267 -0.000620779 14 6 -0.046341761 0.010925772 0.021854500 15 1 -0.000075207 -0.001545884 -0.000619785 16 1 -0.000084186 -0.001634915 0.000670682 ------------------------------------------------------------------- Cartesian Forces: Max 0.046341761 RMS 0.015031496 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 = 0.000007285 at pt 19 Maximum DWI gradient std dev = 0.001509662 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87390 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143680 -1.351827 0.445920 2 1 0 -0.156725 -1.100809 1.520704 3 1 0 -0.166348 -2.444206 0.358542 4 6 0 -1.240972 -0.673246 -0.304273 5 1 0 -1.909762 -1.273764 -0.908008 6 6 0 -1.243508 0.668830 -0.304316 7 6 0 -0.148798 1.351508 0.445854 8 1 0 -0.175226 2.443756 0.358221 9 1 0 -1.914535 1.266774 -0.908128 10 1 0 -0.160822 1.100580 1.520642 11 6 0 1.286004 -0.766486 -0.162946 12 1 0 1.393406 -1.177925 -1.175974 13 1 0 2.088788 -1.181241 0.460246 14 6 0 1.283309 0.770861 -0.163086 15 1 0 2.084527 1.188591 0.460082 16 1 0 1.389092 1.182526 -1.176162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103785 0.000000 3 H 1.096103 1.776353 0.000000 4 C 1.492418 2.165396 2.174958 0.000000 5 H 2.226715 3.000283 2.452260 1.082774 0.000000 6 C 2.419820 2.764673 3.360156 1.342078 2.140563 7 C 2.703340 2.677541 3.796759 2.419744 3.438894 8 H 3.796727 3.730368 4.887970 3.360120 4.293239 9 H 3.438960 3.820284 4.293249 2.140562 2.540542 10 H 2.677614 2.201392 3.730417 2.764687 3.820293 11 C 1.660523 2.242302 2.279478 2.532641 3.320447 12 H 2.241297 3.111419 2.528050 2.820374 3.315405 13 H 2.239022 2.484627 2.586709 3.453961 4.227184 14 C 2.629257 2.900344 3.565145 2.911593 3.864079 15 H 3.379176 3.374831 4.274805 3.887109 4.887658 16 H 3.376905 3.856975 4.234135 3.334864 4.121615 6 7 8 9 10 6 C 0.000000 7 C 1.492379 0.000000 8 H 2.174981 1.096076 0.000000 9 H 1.082776 2.226718 2.452371 0.000000 10 H 2.165430 1.103756 1.776387 3.000343 0.000000 11 C 2.911794 2.629676 3.565453 3.864309 2.900638 12 H 3.335207 3.377389 4.234493 4.121986 3.857323 13 H 3.887353 3.379618 4.275134 4.887926 3.375187 14 C 2.532817 1.660992 2.279839 3.320727 2.242581 15 H 3.454022 2.239305 2.586948 4.227364 2.484778 16 H 2.820387 2.241562 2.528265 3.315553 3.111542 11 12 13 14 15 11 C 0.000000 12 H 1.098655 0.000000 13 H 1.097658 1.777859 0.000000 14 C 1.537348 2.199052 2.201826 0.000000 15 H 2.201846 2.958838 2.369835 1.097628 0.000000 16 H 2.199063 2.360455 2.958851 1.098627 1.777908 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): 4.6180536 4.4044295 2.6637690 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 146.2079217220 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 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(RPM6) = 0.142508240173E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 1.0007 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=1.45D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-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 0.036798376 0.011244938 -0.017889513 2 1 -0.000630764 -0.001087362 -0.000686836 3 1 0.001888411 0.000604695 -0.001445912 4 6 0.002799672 0.001055315 -0.002371297 5 1 -0.001781099 -0.000985620 0.003465443 6 6 0.002811072 -0.001053299 -0.002367706 7 6 0.036948254 -0.011171804 -0.017934949 8 1 0.001896683 -0.000601624 -0.001448194 9 1 -0.001784530 0.000979958 0.003467905 10 1 -0.000633787 0.001084331 -0.000688700 11 6 -0.038540902 -0.007777889 0.018667460 12 1 -0.000272321 0.001499265 0.000639402 13 1 -0.000289006 0.001370243 -0.000377178 14 6 -0.038655714 0.007702899 0.018704940 15 1 -0.000286495 -0.001367930 -0.000376288 16 1 -0.000267850 -0.001496117 0.000641423 ------------------------------------------------------------------- Cartesian Forces: Max 0.038655714 RMS 0.012497869 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 = 0.000007994 at pt 19 Maximum DWI gradient std dev = 0.001815745 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13516 # 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 -0.127621 -1.347117 0.437737 2 1 0 -0.159673 -1.107075 1.516941 3 1 0 -0.155843 -2.441242 0.349993 4 6 0 -1.239536 -0.672805 -0.305228 5 1 0 -1.919909 -1.279263 -0.888480 6 6 0 -1.242066 0.668390 -0.305270 7 6 0 -0.132669 1.346827 0.437649 8 1 0 -0.164676 2.440807 0.349659 9 1 0 -1.924699 1.272242 -0.888586 10 1 0 -0.163784 1.106829 1.516867 11 6 0 1.269025 -0.769541 -0.154579 12 1 0 1.391565 -1.169694 -1.172616 13 1 0 2.086906 -1.173914 0.458871 14 6 0 1.266278 0.773887 -0.154701 15 1 0 2.082656 1.181279 0.458711 16 1 0 1.387274 1.174315 -1.172791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106041 0.000000 3 H 1.098000 1.772507 0.000000 4 C 1.497682 2.162173 2.175103 0.000000 5 H 2.230640 2.985654 2.448661 1.082072 0.000000 6 C 2.419983 2.764833 3.358431 1.341198 2.143119 7 C 2.693949 2.680902 3.789154 2.419905 3.442266 8 H 3.789129 3.734975 4.882057 3.358390 4.295666 9 H 3.442334 3.816152 4.295683 2.143120 2.551509 10 H 2.680985 2.213908 3.735032 2.764846 3.816163 11 C 1.623284 2.224654 2.253757 2.514941 3.311756 12 H 2.220955 3.105474 2.515878 2.814596 3.325447 13 H 2.221390 2.484169 2.578351 3.449663 4.228596 14 C 2.606261 2.892359 3.551647 2.897357 3.860782 15 H 3.358355 3.374085 4.259736 3.880489 4.887711 16 H 3.353555 3.851291 4.215725 3.326357 4.127753 6 7 8 9 10 6 C 0.000000 7 C 1.497654 0.000000 8 H 2.175123 1.097979 0.000000 9 H 1.082073 2.230658 2.448770 0.000000 10 H 2.162198 1.106019 1.772532 2.985697 0.000000 11 C 2.897573 2.606625 3.551913 3.861025 2.892653 12 H 3.326688 3.353971 4.216032 4.128114 3.851621 13 H 3.880727 3.358734 4.260018 4.887974 3.374426 14 C 2.515072 1.623635 2.254025 3.311990 2.224875 15 H 3.449710 2.221602 2.578528 4.228756 2.484297 16 H 2.814601 2.221150 2.516030 3.325587 3.105575 11 12 13 14 15 11 C 0.000000 12 H 1.100698 0.000000 13 H 1.099440 1.773489 0.000000 14 C 1.543430 2.197579 2.200870 0.000000 15 H 2.200868 2.943791 2.355196 1.099417 0.000000 16 H 2.197571 2.344013 2.943804 1.100677 1.773529 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): 4.6458763 4.4641492 2.6833615 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 146.5282952818 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000263 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 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(RPM6) = 0.823536280549E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 0.027030153 0.007423248 -0.014557689 2 1 -0.000380447 -0.001042671 -0.000654517 3 1 0.001627192 0.000379414 -0.001417765 4 6 0.002818603 0.000632573 -0.001529679 5 1 -0.001533168 -0.000786056 0.003163024 6 6 0.002832976 -0.000631336 -0.001526813 7 6 0.027157045 -0.007381519 -0.014600232 8 1 0.001633963 -0.000377068 -0.001419796 9 1 -0.001535029 0.000781562 0.003165504 10 1 -0.000382480 0.001040330 -0.000656700 11 6 -0.028877188 -0.004380970 0.014598638 12 1 -0.000329085 0.001295553 0.000543502 13 1 -0.000385196 0.001128728 -0.000142747 14 6 -0.028968113 0.004336570 0.014631685 15 1 -0.000383642 -0.001126182 -0.000141962 16 1 -0.000325583 -0.001292175 0.000545547 ------------------------------------------------------------------- Cartesian Forces: Max 0.028968113 RMS 0.009363551 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002631826 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39637 # 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 -0.112347 -1.343455 0.428836 2 1 0 -0.162150 -1.115748 1.512292 3 1 0 -0.143782 -2.439151 0.338267 4 6 0 -1.237656 -0.672445 -0.305932 5 1 0 -1.932149 -1.285136 -0.864351 6 6 0 -1.240174 0.668030 -0.305972 7 6 0 -0.117318 1.343184 0.428721 8 1 0 -0.152568 2.438732 0.337918 9 1 0 -1.936948 1.278081 -0.864438 10 1 0 -0.166275 1.115484 1.512202 11 6 0 1.252526 -0.771496 -0.145930 12 1 0 1.389123 -1.160163 -1.168922 13 1 0 2.083962 -1.165938 0.458830 14 6 0 1.249726 0.775821 -0.146031 15 1 0 2.079723 1.173327 0.458676 16 1 0 1.384858 1.164814 -1.169082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108245 0.000000 3 H 1.099882 1.769200 0.000000 4 C 1.502152 2.158511 2.175500 0.000000 5 H 2.233252 2.968168 2.444646 1.081453 0.000000 6 C 2.420333 2.765879 3.357334 1.340478 2.146037 7 C 2.686643 2.687467 3.783509 2.420255 3.445826 8 H 3.783493 3.743470 4.877890 3.357288 4.298785 9 H 3.445893 3.811715 4.298809 2.146041 2.563222 10 H 2.687558 2.231235 3.743535 2.765892 3.811731 11 C 1.587567 2.206697 2.228272 2.497282 3.304861 12 H 2.200190 3.097955 2.501445 2.807595 3.337548 13 H 2.203675 2.481395 2.568745 3.444059 4.230149 14 C 2.583998 2.884694 3.537295 2.882727 3.858478 15 H 3.337701 3.372826 4.243638 3.872532 4.887694 16 H 3.329621 3.844992 4.194926 3.316343 4.134930 6 7 8 9 10 6 C 0.000000 7 C 1.502136 0.000000 8 H 2.175515 1.099869 0.000000 9 H 1.081453 2.233283 2.444746 0.000000 10 H 2.158525 1.108231 1.769213 2.968188 0.000000 11 C 2.882950 2.584292 3.537507 3.858726 2.884976 12 H 3.316651 3.329951 4.195166 4.135274 3.845290 13 H 3.872757 3.337998 4.243858 4.887943 3.373136 14 C 2.497360 1.587782 2.228432 3.305037 2.206846 15 H 3.444086 2.203800 2.568842 4.230278 2.481485 16 H 2.807587 2.200300 2.501518 3.337669 3.098020 11 12 13 14 15 11 C 0.000000 12 H 1.102830 0.000000 13 H 1.101184 1.769862 0.000000 14 C 1.547319 2.194031 2.198234 0.000000 15 H 2.198212 2.927658 2.339269 1.101170 0.000000 16 H 2.194003 2.324981 2.927670 1.102819 1.769889 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): 4.6738949 4.5255216 2.7020368 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 146.8592898752 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000334 0.000000 0.000502 Rot= 1.000000 0.000001 -0.000363 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(RPM6) = 0.398775144555E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0002 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=1.45D-02 Max=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-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 0.015774591 0.002819755 -0.010292879 2 1 -0.000226626 -0.001030414 -0.000536420 3 1 0.001216543 0.000110456 -0.001342185 4 6 0.002296047 0.000272527 -0.000576081 5 1 -0.001212419 -0.000488030 0.002646910 6 6 0.002312757 -0.000273983 -0.000574488 7 6 0.015857608 -0.002805953 -0.010324192 8 1 0.001220895 -0.000108841 -0.001343634 9 1 -0.001212358 0.000484793 0.002649072 10 1 -0.000228101 0.001028401 -0.000538402 11 6 -0.017290518 -0.001120339 0.009643226 12 1 -0.000232699 0.000993115 0.000391325 13 1 -0.000352810 0.000801144 0.000069980 14 6 -0.017341143 0.001105200 0.009664307 15 1 -0.000351832 -0.000798361 0.000070595 16 1 -0.000229935 -0.000989471 0.000392867 ------------------------------------------------------------------- Cartesian Forces: Max 0.017341143 RMS 0.005699763 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 = 0.000008732 at pt 19 Maximum DWI gradient std dev = 0.005034068 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65730 # 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 -0.099325 -1.343050 0.418422 2 1 0 -0.165095 -1.131926 1.506324 3 1 0 -0.129631 -2.439707 0.318244 4 6 0 -1.235422 -0.672177 -0.305743 5 1 0 -1.949548 -1.290738 -0.831419 6 6 0 -1.237917 0.667757 -0.305782 7 6 0 -0.104225 1.342783 0.418277 8 1 0 -0.138376 2.439303 0.317881 9 1 0 -1.954337 1.283636 -0.831482 10 1 0 -0.169244 1.131631 1.506213 11 6 0 1.238198 -0.771474 -0.136884 12 1 0 1.387746 -1.148654 -1.164701 13 1 0 2.080084 -1.157345 0.461773 14 6 0 1.235364 0.775796 -0.136969 15 1 0 2.075858 1.164775 0.461626 16 1 0 1.383518 1.153360 -1.164845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110149 0.000000 3 H 1.101640 1.767225 0.000000 4 C 1.505059 2.154195 2.176303 0.000000 5 H 2.233420 2.945256 2.440072 1.081170 0.000000 6 C 2.421613 2.770115 3.357683 1.339936 2.149050 7 C 2.685838 2.704023 3.783898 2.421545 3.449985 8 H 3.783891 3.763880 4.879018 3.357637 4.302841 9 H 3.450045 3.808105 4.302872 2.149057 2.574379 10 H 2.704112 2.263561 3.763947 2.770134 3.808133 11 C 1.556930 2.190728 2.204790 2.481364 3.303595 12 H 2.180698 3.089655 2.483621 2.801044 3.356903 13 H 2.187736 2.476401 2.558885 3.437593 4.234156 14 C 2.565027 2.881163 3.522767 2.868779 3.859597 15 H 3.320011 3.374626 4.228124 3.863654 4.889315 16 H 3.307207 3.841338 4.171247 3.305977 4.146579 6 7 8 9 10 6 C 0.000000 7 C 1.505052 0.000000 8 H 2.176310 1.101636 0.000000 9 H 1.081168 2.233453 2.440147 0.000000 10 H 2.154198 1.110143 1.767228 2.945247 0.000000 11 C 2.868982 2.565226 3.522905 3.859822 2.881400 12 H 3.306236 3.307424 4.171394 4.146877 3.841574 13 H 3.863842 3.320202 4.228256 4.889525 3.374869 14 C 2.481389 1.557007 2.204837 3.303701 2.190796 15 H 3.437593 2.187767 2.558890 4.234233 2.476437 16 H 2.801021 2.180719 2.483604 3.356990 3.089675 11 12 13 14 15 11 C 0.000000 12 H 1.105005 0.000000 13 H 1.102750 1.767717 0.000000 14 C 1.547273 2.186998 2.192962 0.000000 15 H 2.192931 2.910393 2.322124 1.102747 0.000000 16 H 2.186963 2.302017 2.910403 1.105003 1.767731 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): 4.6973980 4.5843862 2.7156308 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 147.1573815372 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000475 0.000001 0.000620 Rot= 1.000000 0.000001 -0.000449 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(RPM6) = 0.164901605976E-02 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.004722559 -0.001803232 -0.005672163 2 1 -0.000157158 -0.001037191 -0.000373671 3 1 0.000620096 -0.000132534 -0.001186139 4 6 0.000887643 -0.000050534 0.000591030 5 1 -0.000730084 -0.000036345 0.001780706 6 6 0.000903001 0.000044083 0.000590622 7 6 0.004744982 0.001800031 -0.005683598 8 1 0.000621034 0.000133451 -0.001186473 9 1 -0.000727974 0.000034419 0.001781824 10 1 -0.000158927 0.001035320 -0.000374750 11 6 -0.005215401 0.000930287 0.004401054 12 1 0.000045711 0.000539849 0.000227790 13 1 -0.000193761 0.000367589 0.000235535 14 6 -0.005216964 -0.000923277 0.004404251 15 1 -0.000192729 -0.000365372 0.000235771 16 1 0.000047971 -0.000536543 0.000228212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683598 RMS 0.002177751 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 = 0.000006285 at pt 33 Maximum DWI gradient std dev = 0.014558857 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 3.91517 # 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 -0.093844 -1.351170 0.406060 2 1 0 -0.169223 -1.165704 1.498720 3 1 0 -0.118592 -2.446733 0.281395 4 6 0 -1.235211 -0.672061 -0.301966 5 1 0 -1.972366 -1.291024 -0.794897 6 6 0 -1.237671 0.667617 -0.302009 7 6 0 -0.098728 1.350893 0.405903 8 1 0 -0.127353 2.446339 0.281043 9 1 0 -1.977098 1.283849 -0.794955 10 1 0 -0.173444 1.165353 1.498592 11 6 0 1.233466 -0.769716 -0.128930 12 1 0 1.395249 -1.139117 -1.159196 13 1 0 2.076629 -1.151754 0.471831 14 6 0 1.230649 0.774071 -0.129018 15 1 0 2.072436 1.159229 0.471682 16 1 0 1.391080 1.143914 -1.159338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110848 0.000000 3 H 1.102911 1.767902 0.000000 4 C 1.505062 2.149996 2.176376 0.000000 5 H 2.230417 2.920223 2.435271 1.081431 0.000000 6 C 2.425945 2.783033 3.360339 1.339680 2.149183 7 C 2.702068 2.744536 3.799718 2.425904 3.454295 8 H 3.799715 3.812001 4.893080 3.360308 4.304602 9 H 3.454332 3.811780 4.304628 2.149190 2.574877 10 H 2.744604 2.331061 3.812052 2.783064 3.811823 11 C 1.544686 2.184854 2.192901 2.476659 3.315513 12 H 2.170805 3.084283 2.465133 2.805763 3.390667 13 H 2.180607 2.469524 2.555823 3.434698 4.244803 14 C 2.560711 2.893424 3.516030 2.863856 3.868761 15 H 3.316501 3.388976 4.223716 3.859104 4.895751 16 H 3.298624 3.851514 4.153020 3.306094 4.168274 6 7 8 9 10 6 C 0.000000 7 C 1.505056 0.000000 8 H 2.176375 1.102911 0.000000 9 H 1.081429 2.230431 2.435305 0.000000 10 H 2.149996 1.110845 1.767902 2.920200 0.000000 11 C 2.863983 2.560814 3.516093 3.868906 2.893564 12 H 3.306256 3.298735 4.153083 4.168472 3.851651 13 H 3.859213 3.316590 4.223767 4.895877 3.389108 14 C 2.476663 1.544703 2.192897 3.315567 2.184878 15 H 3.434689 2.180600 2.555791 4.244835 2.469526 16 H 2.805745 2.170794 2.465085 3.390719 3.084281 11 12 13 14 15 11 C 0.000000 12 H 1.106381 0.000000 13 H 1.103536 1.767679 0.000000 14 C 1.543789 2.179139 2.187580 0.000000 15 H 2.187563 2.898403 2.310986 1.103537 0.000000 16 H 2.179120 2.283035 2.898411 1.106382 1.767685 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): 4.6962738 4.6135288 2.7083006 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 147.2162353954 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000489 0.000000 0.000341 Rot= 1.000000 0.000000 -0.000305 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(RPM6) = 0.584461807932E-03 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0000 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=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 0.000438861 -0.003137629 -0.003412845 2 1 -0.000067102 -0.000932672 -0.000337058 3 1 0.000154280 -0.000054122 -0.000939691 4 6 -0.000627661 -0.000150950 0.001534214 5 1 -0.000260427 0.000239321 0.000833261 6 6 -0.000619198 0.000142150 0.001532291 7 6 0.000434209 0.003134239 -0.003413666 8 1 0.000153771 0.000054593 -0.000939142 9 1 -0.000258310 -0.000240088 0.000832880 10 1 -0.000069558 0.000931318 -0.000337100 11 6 0.000129486 0.000308592 0.001842189 12 1 0.000301753 0.000149997 0.000178151 13 1 -0.000076406 0.000070268 0.000304574 14 6 0.000138695 -0.000297546 0.001839506 15 1 -0.000075478 -0.000069634 0.000304418 16 1 0.000303085 -0.000147838 0.000178018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003413666 RMS 0.001134647 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 = 0.000000310 at pt 81 Maximum DWI gradient std dev = 0.029653719 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25040 NET REACTION COORDINATE UP TO THIS POINT = 4.16557 # 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 -0.092616 -1.361974 0.393618 2 1 0 -0.171309 -1.204104 1.490355 3 1 0 -0.114206 -2.454701 0.240702 4 6 0 -1.238041 -0.671958 -0.295350 5 1 0 -1.989945 -1.287108 -0.770818 6 6 0 -1.240476 0.667487 -0.295401 7 6 0 -0.097521 1.361689 0.393459 8 1 0 -0.123010 2.454308 0.240375 9 1 0 -1.994616 1.279868 -0.770899 10 1 0 -0.175639 1.203706 1.490219 11 6 0 1.235270 -0.769199 -0.122791 12 1 0 1.411011 -1.135145 -1.152450 13 1 0 2.073590 -1.149598 0.486432 14 6 0 1.232477 0.773591 -0.122886 15 1 0 2.069429 1.157087 0.486276 16 1 0 1.406882 1.140031 -1.152597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110832 0.000000 3 H 1.103586 1.768866 0.000000 4 C 1.504260 2.147053 2.174519 0.000000 5 H 2.227414 2.902969 2.429989 1.081591 0.000000 6 C 2.431263 2.799088 3.362134 1.339447 2.146664 7 C 2.723668 2.791401 3.819482 2.431247 3.457301 8 H 3.819479 3.866363 4.909017 3.362118 4.301878 9 H 3.457316 3.822020 4.301893 2.146666 2.566980 10 H 2.791441 2.407814 3.866395 2.799119 3.822061 11 C 1.543160 2.183998 2.189550 2.481230 3.330192 12 H 2.168565 3.081057 2.451202 2.822524 3.425673 13 H 2.178570 2.459757 2.559322 3.436019 4.255808 14 C 2.565791 2.912806 3.516763 2.867545 3.879471 15 H 3.320948 3.406509 4.227716 3.859495 4.902335 16 H 3.301410 3.869219 4.144526 3.318704 4.192278 6 7 8 9 10 6 C 0.000000 7 C 1.504257 0.000000 8 H 2.174516 1.103586 0.000000 9 H 1.081590 2.227419 2.429999 0.000000 10 H 2.147056 1.110830 1.768865 2.902952 0.000000 11 C 2.867608 2.565839 3.516790 3.879547 2.912871 12 H 3.318794 3.301467 4.144557 4.192394 3.869287 13 H 3.859546 3.320983 4.227734 4.902396 3.406561 14 C 2.481232 1.543167 2.189546 3.330220 2.184009 15 H 3.436015 2.178566 2.559304 4.255823 2.459757 16 H 2.822514 2.168560 2.451176 3.425703 3.081055 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 1.103919 1.767811 0.000000 14 C 1.542793 2.176040 2.185725 0.000000 15 H 2.185718 2.893660 2.306689 1.103919 0.000000 16 H 2.176031 2.275180 2.893668 1.106798 1.767814 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): 4.6808983 4.6164861 2.6886295 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 147.1089887160 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= -0.000103 0.000000 -0.000153 Rot= 1.000000 0.000000 0.000046 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(RPM6) = -0.140724407686E-03 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0000 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=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-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 0.000195116 -0.002405770 -0.002747495 2 1 -0.000012460 -0.000741379 -0.000326813 3 1 0.000065553 0.000062289 -0.000736266 4 6 -0.000772961 -0.000066276 0.001578012 5 1 -0.000217713 0.000128870 0.000456602 6 6 -0.000768769 0.000060515 0.001576022 7 6 0.000189361 0.002404213 -0.002747689 8 1 0.000065549 -0.000061864 -0.000735814 9 1 -0.000216730 -0.000129507 0.000455996 10 1 -0.000014843 0.000740589 -0.000326607 11 6 0.000513960 0.000001099 0.001321416 12 1 0.000315145 0.000065438 0.000180702 13 1 -0.000087591 0.000042616 0.000275577 14 6 0.000517700 0.000005634 0.001320225 15 1 -0.000087061 -0.000042581 0.000275476 16 1 0.000315746 -0.000063884 0.000180655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002747689 RMS 0.000916647 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 = 0.000000484 at pt 71 Maximum DWI gradient std dev = 0.025184475 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42619 # 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 -0.091616 -1.372241 0.380573 2 1 0 -0.172276 -1.242655 1.480892 3 1 0 -0.110928 -2.461200 0.199094 4 6 0 -1.241871 -0.671817 -0.287899 5 1 0 -2.006201 -1.283250 -0.749275 6 6 0 -1.244290 0.667324 -0.287960 7 6 0 -0.096549 1.371952 0.380415 8 1 0 -0.119764 2.460810 0.198789 9 1 0 -2.010827 1.275951 -0.749381 10 1 0 -0.176733 1.242224 1.480750 11 6 0 1.238018 -0.768991 -0.116759 12 1 0 1.429651 -1.132530 -1.144673 13 1 0 2.069887 -1.147553 0.503051 14 6 0 1.235238 0.773409 -0.116856 15 1 0 2.065747 1.155043 0.502891 16 1 0 1.425545 1.137502 -1.144821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110856 0.000000 3 H 1.104146 1.769640 0.000000 4 C 1.503508 2.144414 2.172116 0.000000 5 H 2.224884 2.887658 2.424671 1.082089 0.000000 6 C 2.436272 2.815327 3.362944 1.339143 2.144308 7 C 2.744198 2.837772 3.837465 2.436267 3.460211 8 H 3.837463 3.919464 4.922018 3.362936 4.298308 9 H 3.460215 3.833766 4.298316 2.144308 2.559205 10 H 2.837792 2.484882 3.919480 2.815349 3.833794 11 C 1.542458 2.183066 2.187005 2.487686 3.345070 12 H 2.167507 3.077643 2.438125 2.843123 3.461810 13 H 2.176598 2.447961 2.563984 3.437974 4.266289 14 C 2.571341 2.932305 3.517767 2.872978 3.890594 15 H 3.325108 3.422600 4.231717 3.860454 4.908559 16 H 3.305664 3.887486 4.137332 3.335125 4.218219 6 7 8 9 10 6 C 0.000000 7 C 1.503507 0.000000 8 H 2.172113 1.104146 0.000000 9 H 1.082089 2.224885 2.424672 0.000000 10 H 2.144417 1.110855 1.769639 2.887650 0.000000 11 C 2.873006 2.571359 3.517777 3.890629 2.932327 12 H 3.335175 3.305693 4.137350 4.218285 3.887515 13 H 3.860472 3.325115 4.231717 4.908583 3.422606 14 C 2.487687 1.542461 2.187003 3.345082 2.183070 15 H 3.437974 2.176597 2.563974 4.266294 2.447964 16 H 2.843114 2.167505 2.438116 3.461819 3.077643 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.104300 1.767801 0.000000 14 C 1.542403 2.174123 2.184267 0.000000 15 H 2.184264 2.889996 2.302600 1.104300 0.000000 16 H 2.174119 2.270036 2.890006 1.107019 1.767802 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): 4.6664181 4.6144273 2.6678677 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 146.9852851123 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000043 0.000000 -0.000224 Rot= 1.000000 -0.000001 0.000149 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(RPM6) = -0.717590070394E-03 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0000 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=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000138580 -0.001724413 -0.002146079 2 1 0.000001111 -0.000566056 -0.000314963 3 1 0.000044972 0.000124484 -0.000554789 4 6 -0.000645243 -0.000061768 0.001279525 5 1 -0.000156244 0.000087988 0.000344572 6 6 -0.000643561 0.000058436 0.001278053 7 6 0.000133358 0.001723775 -0.002146188 8 1 0.000045339 -0.000124108 -0.000554542 9 1 -0.000155753 -0.000088411 0.000344160 10 1 -0.000000895 0.000565642 -0.000314763 11 6 0.000453995 -0.000025615 0.001007893 12 1 0.000255485 0.000046856 0.000171263 13 1 -0.000091242 0.000038061 0.000213565 14 6 0.000455278 0.000029127 0.001007496 15 1 -0.000090958 -0.000038234 0.000213542 16 1 0.000255778 -0.000045763 0.000171254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002146188 RMS 0.000704784 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033046934 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68745 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090617 -1.381837 0.367269 2 1 0 -0.172980 -1.280737 1.470513 3 1 0 -0.107811 -2.466261 0.157453 4 6 0 -1.245945 -0.671664 -0.280269 5 1 0 -2.022118 -1.279725 -0.727366 6 6 0 -1.248355 0.667154 -0.280337 7 6 0 -0.095581 1.381546 0.367110 8 1 0 -0.116669 2.465875 0.157163 9 1 0 -2.026714 1.272370 -0.727492 10 1 0 -0.177571 1.280284 1.470366 11 6 0 1.240961 -0.768784 -0.110699 12 1 0 1.449045 -1.130260 -1.136321 13 1 0 2.065729 -1.145512 0.520273 14 6 0 1.238186 0.773221 -0.110798 15 1 0 2.061603 1.152995 0.520113 16 1 0 1.444953 1.135310 -1.136471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110924 0.000000 3 H 1.104669 1.770265 0.000000 4 C 1.502809 2.141836 2.169684 0.000000 5 H 2.222465 2.872279 2.419782 1.082626 0.000000 6 C 2.440925 2.831287 3.363151 1.338820 2.142167 7 C 2.763388 2.882922 3.853534 2.440924 3.462916 8 H 3.853533 3.970537 4.932144 3.363148 4.294491 9 H 3.462917 3.845246 4.294494 2.142167 2.552099 10 H 2.882928 2.561026 3.970542 2.831298 3.845261 11 C 1.541878 2.182099 2.184609 2.494572 3.359914 12 H 2.166711 3.073954 2.425397 2.864631 3.498365 13 H 2.174647 2.435787 2.569103 3.439853 4.276110 14 C 2.576537 2.951386 3.518225 2.878771 3.901836 15 H 3.328782 3.437975 4.235197 3.861330 4.914378 16 H 3.309870 3.905298 4.129967 3.352487 4.245037 6 7 8 9 10 6 C 0.000000 7 C 1.502808 0.000000 8 H 2.169682 1.104668 0.000000 9 H 1.082625 2.222465 2.419782 0.000000 10 H 2.141838 1.110923 1.770265 2.872277 0.000000 11 C 2.878783 2.576542 3.518228 3.901852 2.951386 12 H 3.352518 3.309887 4.129982 4.245077 3.905307 13 H 3.861333 3.328775 4.235190 4.914384 3.437959 14 C 2.494570 1.541879 2.184609 3.359916 2.182100 15 H 3.439853 2.174647 2.569096 4.276109 2.435792 16 H 2.864619 2.166710 2.425398 3.498360 3.073955 11 12 13 14 15 11 C 0.000000 12 H 1.107188 0.000000 13 H 1.104669 1.767721 0.000000 14 C 1.542007 2.172418 2.182800 0.000000 15 H 2.182799 2.886565 2.298511 1.104669 0.000000 16 H 2.172417 2.265574 2.886575 1.107188 1.767722 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): 4.6536668 4.6108678 2.6477002 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 146.8647275589 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000073 0.000000 -0.000201 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(RPM6) = -0.115264419887E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 0.000093295 -0.001207482 -0.001580208 2 1 0.000006228 -0.000417629 -0.000293856 3 1 0.000031129 0.000160978 -0.000394506 4 6 -0.000468014 -0.000069199 0.000957861 5 1 -0.000090691 0.000069724 0.000268333 6 6 -0.000467620 0.000067261 0.000957100 7 6 0.000089215 0.001207282 -0.001580322 8 1 0.000031688 -0.000160711 -0.000394397 9 1 -0.000090422 -0.000069943 0.000268117 10 1 0.000004700 0.000417448 -0.000293719 11 6 0.000329831 -0.000038145 0.000743105 12 1 0.000184892 0.000036727 0.000150364 13 1 -0.000084777 0.000030951 0.000149367 14 6 0.000330106 0.000039931 0.000743021 15 1 -0.000084623 -0.000031198 0.000149373 16 1 0.000185061 -0.000035995 0.000150367 ------------------------------------------------------------------- Cartesian Forces: Max 0.001580322 RMS 0.000515708 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045084694 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94876 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089624 -1.391010 0.353824 2 1 0 -0.173586 -1.318782 1.459313 3 1 0 -0.104796 -2.470123 0.115712 4 6 0 -1.249981 -0.671507 -0.272547 5 1 0 -2.037578 -1.276413 -0.704978 6 6 0 -1.252388 0.666982 -0.272620 7 6 0 -0.094620 1.390719 0.353665 8 1 0 -0.113669 2.469744 0.115431 9 1 0 -2.042154 1.269005 -0.705115 10 1 0 -0.178315 1.318316 1.459162 11 6 0 1.243863 -0.768579 -0.104600 12 1 0 1.468526 -1.128112 -1.127575 13 1 0 2.061186 -1.143525 0.537635 14 6 0 1.241090 0.773030 -0.104699 15 1 0 2.057069 1.150995 0.537476 16 1 0 1.464443 1.133237 -1.127724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111023 0.000000 3 H 1.105176 1.770757 0.000000 4 C 1.502150 2.139377 2.167306 0.000000 5 H 2.220071 2.856645 2.415393 1.083151 0.000000 6 C 2.445358 2.847220 3.362914 1.338490 2.140149 7 C 2.781733 2.927472 3.868181 2.445358 3.465459 8 H 3.868181 4.020266 4.939875 3.362914 4.290476 9 H 3.465459 3.856545 4.290477 2.140149 2.545423 10 H 2.927471 2.637103 4.020265 2.847223 3.856551 11 C 1.541350 2.181217 2.182354 2.501377 3.374345 12 H 2.165984 3.069996 2.412902 2.886147 3.534592 13 H 2.172790 2.423718 2.574754 3.441370 4.285045 14 C 2.581494 2.970373 3.518242 2.884492 3.912827 15 H 3.332238 3.453318 4.238401 3.861895 4.919566 16 H 3.313899 3.922792 4.122238 3.369945 4.271917 6 7 8 9 10 6 C 0.000000 7 C 1.502150 0.000000 8 H 2.167306 1.105175 0.000000 9 H 1.083151 2.220071 2.415393 0.000000 10 H 2.139378 1.111023 1.770757 2.856646 0.000000 11 C 2.884498 2.581494 3.518244 3.912835 2.970366 12 H 3.369967 3.313911 4.122253 4.271945 3.922793 13 H 3.861893 3.332227 4.238391 4.919566 3.453293 14 C 2.501375 1.541350 2.182354 3.374342 2.181218 15 H 3.441370 2.172791 2.574747 4.285042 2.423725 16 H 2.886133 2.165984 2.412907 3.534580 3.069998 11 12 13 14 15 11 C 0.000000 12 H 1.107346 0.000000 13 H 1.105019 1.767600 0.000000 14 C 1.541611 2.170793 2.181360 0.000000 15 H 2.181360 2.883246 2.294524 1.105019 0.000000 16 H 2.170793 2.261353 2.883257 1.107346 1.767600 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): 4.6416373 4.6070990 2.6283241 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 146.7486537417 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 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(RPM6) = -0.146144095686E-02 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 0.000051170 -0.000806774 -0.001060234 2 1 0.000010033 -0.000290027 -0.000272629 3 1 0.000019402 0.000187056 -0.000252633 4 6 -0.000289670 -0.000077892 0.000665263 5 1 -0.000031596 0.000056866 0.000196790 6 6 -0.000289792 0.000076811 0.000664984 7 6 0.000048328 0.000806723 -0.001060337 8 1 0.000020076 -0.000186904 -0.000252593 9 1 -0.000031419 -0.000056914 0.000196712 10 1 0.000008970 0.000289976 -0.000272559 11 6 0.000199403 -0.000050072 0.000506640 12 1 0.000117724 0.000028942 0.000126499 13 1 -0.000074945 0.000024199 0.000090469 14 6 0.000199325 0.000050953 0.000506640 15 1 -0.000074850 -0.000024451 0.000090479 16 1 0.000117840 -0.000028491 0.000126507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060337 RMS 0.000350863 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066126727 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21007 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088650 -1.399933 0.340303 2 1 0 -0.174113 -1.357124 1.447318 3 1 0 -0.101894 -2.472917 0.073771 4 6 0 -1.253828 -0.671349 -0.264738 5 1 0 -2.052375 -1.273229 -0.682340 6 6 0 -1.256232 0.666811 -0.264813 7 6 0 -0.093677 1.399644 0.340143 8 1 0 -0.110778 2.472543 0.073493 9 1 0 -2.056937 1.265771 -0.682481 10 1 0 -0.178981 1.356651 1.447164 11 6 0 1.246593 -0.768388 -0.098472 12 1 0 1.487793 -1.126017 -1.118516 13 1 0 2.056262 -1.141583 0.554947 14 6 0 1.243822 0.772850 -0.098571 15 1 0 2.052154 1.149038 0.554788 16 1 0 1.483719 1.131214 -1.118665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111134 0.000000 3 H 1.105671 1.771113 0.000000 4 C 1.501516 2.137103 2.164991 0.000000 5 H 2.217673 2.840837 2.411500 1.083665 0.000000 6 C 2.449662 2.863335 3.362294 1.338161 2.138206 7 C 2.799582 2.971881 3.881720 2.449662 3.467884 8 H 3.881721 4.069123 4.945468 3.362294 4.286245 9 H 3.467885 3.867900 4.286245 2.138206 2.539004 10 H 2.971877 2.713779 4.069120 2.863335 3.867901 11 C 1.540859 2.180478 2.180253 2.507821 3.388061 12 H 2.165261 3.065754 2.400582 2.907258 3.569974 13 H 2.171052 2.411920 2.581012 3.442340 4.292914 14 C 2.586325 2.989498 3.517905 2.889909 3.923282 15 H 3.335610 3.468965 4.241445 3.861987 4.923923 16 H 3.317776 3.940114 4.114102 3.387121 4.298336 6 7 8 9 10 6 C 0.000000 7 C 1.501516 0.000000 8 H 2.164991 1.105671 0.000000 9 H 1.083665 2.217673 2.411500 0.000000 10 H 2.137104 1.111134 1.771113 2.840839 0.000000 11 C 2.889913 2.586324 3.517906 3.923287 2.989488 12 H 3.387140 3.317786 4.114117 4.298359 3.940113 13 H 3.861983 3.335599 4.241435 4.923920 3.468938 14 C 2.507818 1.540859 2.180254 3.388058 2.180478 15 H 3.442340 2.171052 2.581005 4.292912 2.411928 16 H 2.907244 2.165261 2.400588 3.569959 3.065757 11 12 13 14 15 11 C 0.000000 12 H 1.107505 0.000000 13 H 1.105348 1.767450 0.000000 14 C 1.541240 2.169218 2.179953 0.000000 15 H 2.179953 2.879987 2.290624 1.105348 0.000000 16 H 2.169218 2.257235 2.879997 1.107505 1.767450 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): 4.6296128 4.6038663 2.6097978 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 146.6372320097 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 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(RPM6) = -0.165910741555E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 0.000014494 -0.000481446 -0.000595576 2 1 0.000013296 -0.000176818 -0.000252882 3 1 0.000009524 0.000206488 -0.000126472 4 6 -0.000134397 -0.000085900 0.000404895 5 1 0.000016830 0.000045912 0.000130745 6 6 -0.000134680 0.000085424 0.000404821 7 6 0.000012778 0.000481404 -0.000595641 8 1 0.000010267 -0.000206424 -0.000126451 9 1 0.000016977 -0.000045820 0.000130728 10 1 0.000012653 0.000176825 -0.000252861 11 6 0.000086367 -0.000060430 0.000297650 12 1 0.000058469 0.000022386 0.000102745 13 1 -0.000063686 0.000018312 0.000038944 14 6 0.000086173 0.000060786 0.000297656 15 1 -0.000063621 -0.000018538 0.000038949 16 1 0.000058554 -0.000022161 0.000102752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595641 RMS 0.000211121 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109408815 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47139 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087699 -1.408662 0.326728 2 1 0 -0.174554 -1.395834 1.434501 3 1 0 -0.099117 -2.474661 0.031621 4 6 0 -1.257437 -0.671192 -0.256841 5 1 0 -2.066454 -1.270142 -0.659552 6 6 0 -1.259841 0.666642 -0.256917 7 6 0 -0.092758 1.408375 0.326567 8 1 0 -0.108007 2.474293 0.031342 9 1 0 -2.071005 1.262636 -0.659694 10 1 0 -0.179561 1.395357 1.434342 11 6 0 1.249110 -0.768215 -0.092320 12 1 0 1.506756 -1.123957 -1.109174 13 1 0 2.050960 -1.139677 0.572157 14 6 0 1.246340 0.772687 -0.092419 15 1 0 2.046859 1.147115 0.571999 16 1 0 1.502689 1.129223 -1.109322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106152 1.771335 0.000000 4 C 1.500901 2.135036 2.162733 0.000000 5 H 2.215267 2.824914 2.408112 1.084170 0.000000 6 C 2.453863 2.879679 3.361297 1.337837 2.136322 7 C 2.817041 3.016255 3.894226 2.453863 3.470210 8 H 3.894227 4.117180 4.948962 3.361297 4.281781 9 H 3.470211 3.879387 4.281780 2.136322 2.532782 10 H 3.016251 2.791196 4.117176 2.879678 3.879387 11 C 1.540400 2.179887 2.178310 2.513814 3.400978 12 H 2.164522 3.061209 2.388439 2.927837 3.604353 13 H 2.169435 2.400452 2.587893 3.442704 4.299678 14 C 2.591067 3.008805 3.517230 2.894948 3.933116 15 H 3.338935 3.484993 4.244347 3.861553 4.927392 16 H 3.321511 3.957284 4.105547 3.403898 4.324122 6 7 8 9 10 6 C 0.000000 7 C 1.500901 0.000000 8 H 2.162734 1.106152 0.000000 9 H 1.084170 2.215268 2.408112 0.000000 10 H 2.135037 1.111247 1.771336 2.824917 0.000000 11 C 2.894951 2.591066 3.517232 3.933120 3.008794 12 H 3.403916 3.321521 4.105562 4.324144 3.957282 13 H 3.861549 3.338924 4.244338 4.927389 3.484966 14 C 2.513811 1.540400 2.178310 3.400974 2.179887 15 H 3.442705 2.169436 2.587886 4.299676 2.400459 16 H 2.927823 2.164522 2.388445 3.604338 3.061212 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105657 1.767280 0.000000 14 C 1.540905 2.167687 2.178580 0.000000 15 H 2.178580 2.876773 2.286796 1.105657 0.000000 16 H 2.167687 2.253184 2.876783 1.107666 1.767280 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): 4.6173852 4.6014047 2.5921280 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 146.5305282300 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\efr114\gaussian yr 3\experiment 1\new attempt\ircpm6bothways.chk" B after Tr= 0.000080 0.000000 -0.000246 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(RPM6) = -0.175984569151E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-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=1.46D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 -0.000016174 -0.000210598 -0.000188868 2 1 0.000016025 -0.000074900 -0.000233785 3 1 0.000001379 0.000219758 -0.000014754 4 6 -0.000010643 -0.000093037 0.000174871 5 1 0.000055177 0.000036511 0.000072036 6 6 -0.000010976 0.000093010 0.000174855 7 6 -0.000016928 0.000210512 -0.000188894 8 1 0.000002170 -0.000219743 -0.000014729 9 1 0.000055303 -0.000036300 0.000072036 10 1 0.000015753 0.000074928 -0.000233783 11 6 -0.000001625 -0.000068627 0.000115178 12 1 0.000008168 0.000016731 0.000080497 13 1 -0.000052019 0.000013305 -0.000005165 14 6 -0.000001865 0.000068636 0.000115169 15 1 -0.000051973 -0.000013494 -0.000005164 16 1 0.000008228 -0.000016692 0.000080501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233785 RMS 0.000105266 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228790950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73274 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73274 2 -0.11452 -5.47139 3 -0.11432 -5.21007 4 -0.11401 -4.94876 5 -0.11358 -4.68745 6 -0.11300 -4.42619 7 -0.11226 -4.16557 8 -0.11121 -3.91517 9 -0.10887 -3.65730 10 -0.10462 -3.39637 11 -0.09861 -3.13516 12 -0.09112 -2.87390 13 -0.08247 -2.61262 14 -0.07294 -2.35134 15 -0.06278 -2.09007 16 -0.05226 -1.82880 17 -0.04163 -1.56754 18 -0.03118 -1.30629 19 -0.02130 -1.04504 20 -0.01252 -0.78379 21 -0.00559 -0.52253 22 -0.00133 -0.26127 23 0.00000 0.00000 24 -0.00098 0.26113 25 -0.00330 0.52228 26 -0.00626 0.78345 27 -0.00945 1.04464 28 -0.01263 1.30586 29 -0.01569 1.56711 30 -0.01857 1.82838 31 -0.02123 2.08967 32 -0.02367 2.35096 33 -0.02588 2.61226 34 -0.02787 2.87356 35 -0.02965 3.13486 36 -0.03122 3.39616 37 -0.03260 3.65745 38 -0.03381 3.91874 39 -0.03486 4.18003 40 -0.03578 4.44132 41 -0.03656 4.70260 42 -0.03724 4.96388 43 -0.03782 5.22517 44 -0.03832 5.48645 45 -0.03874 5.74773 46 -0.03910 6.00902 47 -0.03941 6.27030 48 -0.03967 6.53157 49 -0.03989 6.79284 50 -0.04008 7.05408 51 -0.04024 7.31531 52 -0.04037 7.57650 53 -0.04049 7.83765 54 -0.04060 8.09877 55 -0.04069 8.35986 56 -0.04078 8.62097 57 -0.04086 8.88211 58 -0.04094 9.14330 59 -0.04101 9.40452 60 -0.04109 9.66572 61 -0.04116 9.92686 62 -0.04123 10.18793 63 -0.04129 10.44892 64 -0.04135 10.70991 65 -0.04140 10.97094 66 -0.04144 11.23203 67 -0.04148 11.49317 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087699 -1.408662 0.326728 2 1 0 -0.174554 -1.395834 1.434501 3 1 0 -0.099117 -2.474661 0.031621 4 6 0 -1.257437 -0.671192 -0.256841 5 1 0 -2.066454 -1.270142 -0.659552 6 6 0 -1.259841 0.666642 -0.256917 7 6 0 -0.092758 1.408375 0.326567 8 1 0 -0.108007 2.474293 0.031342 9 1 0 -2.071005 1.262636 -0.659694 10 1 0 -0.179561 1.395357 1.434342 11 6 0 1.249110 -0.768215 -0.092320 12 1 0 1.506756 -1.123957 -1.109174 13 1 0 2.050960 -1.139677 0.572157 14 6 0 1.246340 0.772687 -0.092419 15 1 0 2.046859 1.147115 0.571999 16 1 0 1.502689 1.129223 -1.109322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106152 1.771335 0.000000 4 C 1.500901 2.135036 2.162733 0.000000 5 H 2.215267 2.824914 2.408112 1.084170 0.000000 6 C 2.453863 2.879679 3.361297 1.337837 2.136322 7 C 2.817041 3.016255 3.894226 2.453863 3.470210 8 H 3.894227 4.117180 4.948962 3.361297 4.281781 9 H 3.470211 3.879387 4.281780 2.136322 2.532782 10 H 3.016251 2.791196 4.117176 2.879678 3.879387 11 C 1.540400 2.179887 2.178310 2.513814 3.400978 12 H 2.164522 3.061209 2.388439 2.927837 3.604353 13 H 2.169435 2.400452 2.587893 3.442704 4.299678 14 C 2.591067 3.008805 3.517230 2.894948 3.933116 15 H 3.338935 3.484993 4.244347 3.861553 4.927392 16 H 3.321511 3.957284 4.105547 3.403898 4.324122 6 7 8 9 10 6 C 0.000000 7 C 1.500901 0.000000 8 H 2.162734 1.106152 0.000000 9 H 1.084170 2.215268 2.408112 0.000000 10 H 2.135037 1.111247 1.771336 2.824917 0.000000 11 C 2.894951 2.591066 3.517232 3.933120 3.008794 12 H 3.403916 3.321521 4.105562 4.324144 3.957282 13 H 3.861549 3.338924 4.244338 4.927389 3.484966 14 C 2.513811 1.540400 2.178310 3.400974 2.179887 15 H 3.442705 2.169436 2.587886 4.299676 2.400459 16 H 2.927823 2.164522 2.388445 3.604338 3.061212 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105657 1.767280 0.000000 14 C 1.540905 2.167687 2.178580 0.000000 15 H 2.178580 2.876773 2.286796 1.105657 0.000000 16 H 2.167687 2.253184 2.876783 1.107666 1.767280 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): 4.6173852 4.6014047 2.5921280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07508 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62595 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47181 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156309 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865393 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871629 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871629 Mulliken charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156308 5 H 0.134607 6 C -0.156309 7 C -0.254887 8 H 0.128597 9 H 0.134607 10 H 0.140912 11 C -0.243537 12 H 0.128371 13 H 0.122245 14 C -0.243537 15 H 0.122245 16 H 0.128371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021701 6 C -0.021702 7 C 0.014623 11 C 0.007079 14 C 0.007079 APT charges: 1 1 C -0.254887 2 H 0.140912 3 H 0.128597 4 C -0.156308 5 H 0.134607 6 C -0.156309 7 C -0.254887 8 H 0.128597 9 H 0.134607 10 H 0.140912 11 C -0.243537 12 H 0.128371 13 H 0.122245 14 C -0.243537 15 H 0.122245 16 H 0.128371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021701 6 C -0.021702 7 C 0.014623 11 C 0.007079 14 C 0.007079 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4525 Y= 0.0008 Z= 0.2494 Tot= 0.5167 N-N= 1.465305282300D+02 E-N=-2.511301599660D+02 KE=-2.116452392106D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.028 41.015 2.546 0.003 21.042 This type of calculation cannot be archived. Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 16:40:54 2016.